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 3m1g_1_C DATA FIRST_RESID 26 DATA SEQUENCE NYIDDRIVAD VPAGSEPIAQ EDGTFHWPVE AGRYRLVAAR ACPWAHRTVI DATA SEQUENCE TRRLLGLENV ISLGLTGPTH XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXITV PALVEESSKK VVTNDYPSIT IDFNLEWKQF HREGAPNLYP DATA SEQUENCE AELREEXAPV XKRIFTEVNN GVYRTGFAGS QEAHNEAYKR LWVALDWLED DATA SEQUENCE RLSTRRYLXG DHITEADIRL YPTLVRFDAV YHGHFKCGRN KITEXPNLWG DATA SEQUENCE YLRDLFQTPG FGDTTDFTEI KQHYYITHAE INPTRIVPVG PDLSGFATPH DATA SEQUENCE GREKLGGSPF AEGVTLPGPI PAGEEVKNPE PFQK 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.588 175.510 0.130 0.000 1.280 26 N CA 0.000 53.103 53.050 0.088 0.000 0.885 26 N CB 0.000 38.535 38.487 0.080 0.000 1.341 27 Y N 0.670 120.975 120.300 0.009 0.000 2.335 27 Y HA 0.757 5.307 4.550 0.001 0.000 0.339 27 Y C -1.064 174.843 175.900 0.013 0.000 0.987 27 Y CA -0.844 57.257 58.100 0.002 0.000 1.140 27 Y CB 0.434 38.889 38.460 -0.010 0.000 1.173 27 Y HN 0.490 nan 8.280 nan 0.000 0.486 28 I N 6.505 126.731 120.570 -0.574 0.000 2.466 28 I HA 0.255 4.425 4.170 0.001 0.000 0.289 28 I C -0.876 174.882 176.117 -0.598 0.000 1.026 28 I CA -0.399 60.638 61.300 -0.438 0.000 1.078 28 I CB 1.979 39.870 38.000 -0.180 0.000 1.249 28 I HN 0.623 nan 8.210 nan 0.000 0.429 29 D N 3.131 123.259 120.400 -0.452 0.000 2.819 29 D HA 0.178 4.818 4.640 0.001 0.000 0.326 29 D C -0.363 175.900 176.300 -0.061 0.000 1.408 29 D CA -0.438 53.370 54.000 -0.319 0.000 0.811 29 D CB -0.003 40.599 40.800 -0.329 0.000 1.148 29 D HN 0.166 nan 8.370 nan 0.000 0.457 30 D N 1.066 121.480 120.400 0.024 0.000 2.362 30 D HA 0.266 4.906 4.640 0.001 0.000 0.238 30 D C 0.463 176.819 176.300 0.092 0.000 1.212 30 D CA 0.266 54.385 54.000 0.198 0.000 0.902 30 D CB 1.116 42.147 40.800 0.386 0.000 1.180 30 D HN 0.150 nan 8.370 nan 0.000 0.445 31 R N 0.239 120.842 120.500 0.171 0.000 2.807 31 R HA 0.607 4.947 4.340 0.001 0.000 0.276 31 R C -0.563 175.735 176.300 -0.004 0.000 0.979 31 R CA -0.846 55.242 56.100 -0.020 0.000 0.928 31 R CB 1.708 31.906 30.300 -0.170 0.000 1.191 31 R HN 0.310 nan 8.270 nan 0.000 0.471 32 I N 3.073 123.605 120.570 -0.064 0.000 2.330 32 I HA 0.335 4.506 4.170 0.001 0.000 0.289 32 I C -0.097 175.966 176.117 -0.091 0.000 1.001 32 I CA -0.858 60.414 61.300 -0.046 0.000 1.193 32 I CB 1.462 39.395 38.000 -0.111 0.000 1.345 32 I HN 0.306 nan 8.210 nan 0.000 0.461 33 V N 2.513 122.357 119.914 -0.118 0.000 3.040 33 V HA 0.725 4.845 4.120 0.001 0.000 0.312 33 V C 0.608 176.614 176.094 -0.146 0.000 1.115 33 V CA -0.546 61.662 62.300 -0.153 0.000 0.998 33 V CB 1.755 33.463 31.823 -0.193 0.000 1.042 33 V HN 0.733 nan 8.190 nan 0.000 0.433 34 A N 1.205 123.941 122.820 -0.140 0.000 2.066 34 A HA 0.006 4.326 4.320 0.001 0.000 0.218 34 A C 1.413 178.953 177.584 -0.074 0.000 1.157 34 A CA 1.464 53.420 52.037 -0.136 0.000 0.670 34 A CB -0.629 18.294 19.000 -0.128 0.000 0.804 34 A HN 1.169 nan 8.150 nan 0.000 0.453 35 D N -0.777 119.602 120.400 -0.036 0.000 2.328 35 D HA 0.136 4.777 4.640 0.001 0.000 0.221 35 D C -0.099 176.212 176.300 0.019 0.000 1.072 35 D CA 0.002 53.999 54.000 -0.006 0.000 0.850 35 D CB -0.295 40.511 40.800 0.010 0.000 0.922 35 D HN 0.094 nan 8.370 nan 0.000 0.516 36 V N 2.375 122.305 119.914 0.027 0.000 2.398 36 V HA 0.363 4.483 4.120 0.001 0.000 0.286 36 V C -2.125 173.987 176.094 0.029 0.000 1.026 36 V CA -1.700 60.627 62.300 0.045 0.000 0.868 36 V CB 1.733 33.610 31.823 0.089 0.000 0.982 36 V HN 0.047 nan 8.190 nan 0.000 0.443 37 P HA 0.230 nan 4.420 nan 0.000 0.275 37 P C -0.274 177.049 177.300 0.039 0.000 1.228 37 P CA -0.147 62.964 63.100 0.019 0.000 0.786 37 P CB 0.821 32.528 31.700 0.012 0.000 0.927 38 A N 2.048 124.894 122.820 0.044 0.000 2.565 38 A HA 0.366 4.686 4.320 0.001 0.000 0.237 38 A C 1.560 179.172 177.584 0.048 0.000 1.053 38 A CA 0.969 53.044 52.037 0.063 0.000 0.755 38 A CB -1.479 17.566 19.000 0.074 0.000 0.980 38 A HN 0.922 nan 8.150 nan 0.000 0.506 39 G N 0.816 109.646 108.800 0.050 0.000 2.225 39 G HA2 -0.215 3.746 3.960 0.001 0.000 0.254 39 G HA3 -0.215 3.746 3.960 0.001 0.000 0.254 39 G C 0.784 175.699 174.900 0.025 0.000 0.988 39 G CA 0.808 45.926 45.100 0.030 0.000 0.625 39 G HN 1.819 nan 8.290 nan 0.000 0.527 40 S N 0.893 116.614 115.700 0.034 0.000 2.579 40 S HA 0.441 4.912 4.470 0.001 0.000 0.275 40 S C 0.726 175.316 174.600 -0.016 0.000 1.345 40 S CA -0.182 58.025 58.200 0.012 0.000 1.031 40 S CB 0.541 63.752 63.200 0.019 0.000 0.892 40 S HN 0.334 nan 8.310 nan 0.000 0.529 41 E N 2.815 122.977 120.200 -0.064 0.000 2.422 41 E HA 0.192 4.542 4.350 0.001 0.000 0.260 41 E C -2.256 174.205 176.600 -0.232 0.000 1.108 41 E CA -1.612 54.695 56.400 -0.156 0.000 0.943 41 E CB -0.254 29.371 29.700 -0.125 0.000 0.961 41 E HN 0.474 nan 8.360 nan 0.000 0.443 42 P HA 0.068 nan 4.420 nan 0.000 0.268 42 P C -0.430 176.830 177.300 -0.066 0.000 1.204 42 P CA 0.220 62.974 63.100 -0.577 0.000 0.768 42 P CB 0.390 31.284 31.700 -1.342 0.000 0.842 43 I N 2.036 122.645 120.570 0.066 0.000 2.354 43 I HA 0.342 4.513 4.170 0.001 0.000 0.292 43 I C 0.762 176.854 176.117 -0.041 0.000 0.989 43 I CA -1.290 60.048 61.300 0.063 0.000 1.188 43 I CB 0.875 38.881 38.000 0.010 0.000 1.342 43 I HN 0.330 nan 8.210 nan 0.000 0.457 44 A N 7.441 130.132 122.820 -0.214 0.000 2.477 44 A HA 0.299 4.619 4.320 0.001 0.000 0.246 44 A C 0.288 177.581 177.584 -0.484 0.000 1.078 44 A CA -0.187 51.406 52.037 -0.740 0.000 0.770 44 A CB 0.224 18.885 19.000 -0.564 0.000 1.011 44 A HN 0.685 nan 8.150 nan 0.000 0.494 45 Q N 0.777 120.250 119.800 -0.544 0.000 2.241 45 Q HA 0.249 4.589 4.340 0.001 0.000 0.262 45 Q C 0.547 176.376 176.000 -0.285 0.000 1.014 45 Q CA -0.790 54.777 55.803 -0.394 0.000 0.885 45 Q CB 0.782 29.244 28.738 -0.460 0.000 1.311 45 Q HN 0.784 nan 8.270 nan 0.000 0.461 46 E N 1.106 121.186 120.200 -0.199 0.000 2.153 46 E HA -0.168 4.182 4.350 0.001 0.000 0.194 46 E C 0.856 177.387 176.600 -0.116 0.000 0.988 46 E CA 1.263 57.581 56.400 -0.136 0.000 0.811 46 E CB 0.046 29.689 29.700 -0.095 0.000 0.746 46 E HN 0.629 nan 8.360 nan 0.000 0.466 47 D N -0.555 119.776 120.400 -0.114 0.000 2.352 47 D HA 0.019 4.659 4.640 0.001 0.000 0.232 47 D C 1.270 177.523 176.300 -0.077 0.000 1.055 47 D CA 0.789 54.745 54.000 -0.073 0.000 0.891 47 D CB -0.173 40.603 40.800 -0.040 0.000 0.897 47 D HN 0.187 nan 8.370 nan 0.000 0.529 48 G N -0.103 108.613 108.800 -0.139 0.000 2.179 48 G HA2 -0.298 3.662 3.960 0.001 0.000 0.260 48 G HA3 -0.298 3.662 3.960 0.001 0.000 0.260 48 G C 0.565 175.375 174.900 -0.150 0.000 0.977 48 G CA 0.817 45.829 45.100 -0.147 0.000 0.641 48 G HN 0.819 nan 8.290 nan 0.000 0.533 49 T N -1.852 112.619 114.554 -0.137 0.000 2.810 49 T HA 0.744 5.094 4.350 0.001 0.000 0.277 49 T C -0.076 174.514 174.700 -0.183 0.000 0.973 49 T CA -0.565 61.528 62.100 -0.011 0.000 0.949 49 T CB 1.648 70.562 68.868 0.077 0.000 1.075 49 T HN 0.390 nan 8.240 nan 0.000 0.537 50 F N -0.560 119.451 119.950 0.103 0.000 2.546 50 F HA 0.434 4.961 4.527 0.001 0.000 0.320 50 F C 0.558 176.550 175.800 0.320 0.000 1.076 50 F CA -0.902 57.149 58.000 0.085 0.000 0.928 50 F CB 1.965 40.976 39.000 0.018 0.000 1.189 50 F HN 0.652 nan 8.300 nan 0.000 0.465 51 H N 1.101 120.310 119.070 0.232 0.000 2.476 51 H HA 0.247 4.803 4.556 0.001 0.000 0.328 51 H C -1.235 174.232 175.328 0.231 0.000 1.073 51 H CA -0.864 55.329 56.048 0.243 0.000 1.229 51 H CB 1.261 31.092 29.762 0.115 0.000 1.432 51 H HN 0.522 nan 8.280 nan 0.000 0.477 52 W N 4.160 125.563 121.300 0.172 0.000 2.578 52 W HA 0.303 4.964 4.660 0.001 0.000 0.353 52 W C -2.263 174.309 176.519 0.089 0.000 1.088 52 W CA -2.451 54.982 57.345 0.146 0.000 1.235 52 W CB 0.252 29.803 29.460 0.150 0.000 1.362 52 W HN 0.413 nan 8.180 nan 0.000 0.592 53 P HA 0.135 nan 4.420 nan 0.000 0.285 53 P C -0.550 176.838 177.300 0.148 0.000 1.259 53 P CA -0.138 63.079 63.100 0.194 0.000 0.794 53 P CB 1.374 33.175 31.700 0.168 0.000 0.940 54 V N 3.992 123.833 119.914 -0.122 0.000 2.529 54 V HA 0.078 4.198 4.120 0.001 0.000 0.292 54 V C 0.746 176.780 176.094 -0.100 0.000 1.028 54 V CA 0.924 62.936 62.300 -0.480 0.000 1.074 54 V CB -0.565 30.795 31.823 -0.773 0.000 0.958 54 V HN 0.707 nan 8.190 nan 0.000 0.481 55 E N 3.921 124.128 120.200 0.012 0.000 2.388 55 E HA 0.588 4.938 4.350 0.001 0.000 0.289 55 E C -0.831 175.812 176.600 0.072 0.000 0.944 55 E CA -0.664 55.830 56.400 0.156 0.000 0.792 55 E CB 1.659 31.443 29.700 0.141 0.000 1.239 55 E HN 0.775 nan 8.360 nan 0.000 0.412 56 A N 1.916 124.621 122.820 -0.192 0.000 2.371 56 A HA 0.580 4.901 4.320 0.001 0.000 0.257 56 A C 1.139 178.646 177.584 -0.129 0.000 1.089 56 A CA 0.678 52.526 52.037 -0.316 0.000 0.794 56 A CB 0.124 18.797 19.000 -0.545 0.000 1.029 56 A HN 1.361 nan 8.150 nan 0.000 0.488 57 G N 0.727 109.463 108.800 -0.107 0.000 2.153 57 G HA2 -0.294 3.667 3.960 0.001 0.000 0.252 57 G HA3 -0.294 3.667 3.960 0.001 0.000 0.252 57 G C 0.870 175.697 174.900 -0.123 0.000 0.994 57 G CA 1.027 46.070 45.100 -0.095 0.000 0.698 57 G HN 1.033 nan 8.290 nan 0.000 0.521 58 R N -1.470 118.912 120.500 -0.196 0.000 2.257 58 R HA 0.386 4.727 4.340 0.001 0.000 0.195 58 R C 0.145 176.157 176.300 -0.479 0.000 0.921 58 R CA 0.246 56.090 56.100 -0.425 0.000 1.069 58 R CB 0.399 30.264 30.300 -0.725 0.000 1.115 58 R HN 0.369 nan 8.270 nan 0.000 0.571 59 Y N 0.140 120.476 120.300 0.059 0.000 2.509 59 Y HA 0.484 5.034 4.550 0.001 0.000 0.341 59 Y C -0.395 175.491 175.900 -0.023 0.000 1.038 59 Y CA -1.108 57.006 58.100 0.024 0.000 1.089 59 Y CB 1.289 39.796 38.460 0.079 0.000 1.241 59 Y HN -0.154 nan 8.280 nan 0.000 0.468 60 R N 2.260 122.835 120.500 0.125 0.000 2.494 60 R HA 0.591 4.932 4.340 0.001 0.000 0.305 60 R C -1.819 174.501 176.300 0.032 0.000 0.959 60 R CA -1.030 55.094 56.100 0.040 0.000 0.864 60 R CB 1.162 31.469 30.300 0.012 0.000 1.159 60 R HN 0.743 nan 8.270 nan 0.000 0.446 61 L N 5.581 126.810 121.223 0.010 0.000 2.278 61 L HA 0.297 4.637 4.340 0.001 0.000 0.287 61 L C -1.205 175.665 176.870 0.001 0.000 1.072 61 L CA -0.087 54.765 54.840 0.019 0.000 0.819 61 L CB 1.419 43.502 42.059 0.038 0.000 1.176 61 L HN 0.369 nan 8.230 nan 0.000 0.435 62 V N 6.037 125.951 119.914 -0.000 0.000 2.383 62 V HA 0.832 4.952 4.120 0.001 0.000 0.275 62 V C 0.480 176.571 176.094 -0.007 0.000 1.036 62 V CA 0.065 62.361 62.300 -0.008 0.000 0.889 62 V CB 0.456 32.274 31.823 -0.008 0.000 0.985 62 V HN 1.004 nan 8.190 nan 0.000 0.459 63 A N 4.217 127.026 122.820 -0.018 0.000 2.485 63 A HA 1.033 5.353 4.320 0.001 0.000 0.292 63 A C -0.518 177.036 177.584 -0.051 0.000 1.147 63 A CA -0.398 51.624 52.037 -0.025 0.000 0.750 63 A CB 1.963 20.949 19.000 -0.023 0.000 1.331 63 A HN 1.288 nan 8.150 nan 0.000 0.419 64 A N -0.042 122.734 122.820 -0.074 0.000 2.371 64 A HA 0.629 4.949 4.320 0.001 0.000 0.311 64 A C 0.667 178.161 177.584 -0.150 0.000 1.068 64 A CA -0.716 51.252 52.037 -0.115 0.000 0.744 64 A CB 0.922 19.830 19.000 -0.153 0.000 1.239 64 A HN 0.700 nan 8.150 nan 0.000 0.435 65 R N 1.551 121.951 120.500 -0.166 0.000 2.105 65 R HA -0.164 4.177 4.340 0.001 0.000 0.239 65 R C 2.014 178.174 176.300 -0.233 0.000 1.135 65 R CA 1.740 57.706 56.100 -0.224 0.000 0.967 65 R CB -0.822 29.363 30.300 -0.192 0.000 0.861 65 R HN 0.833 nan 8.270 nan 0.000 0.442 66 A N 0.309 123.010 122.820 -0.198 0.000 2.066 66 A HA -0.077 4.243 4.320 0.001 0.000 0.218 66 A C 1.209 178.720 177.584 -0.122 0.000 1.157 66 A CA 0.474 52.416 52.037 -0.157 0.000 0.670 66 A CB -0.270 18.575 19.000 -0.259 0.000 0.804 66 A HN 0.393 nan 8.150 nan 0.000 0.453 67 C N 1.752 120.949 119.300 -0.173 0.000 2.373 67 C HA 0.466 4.926 4.460 0.001 0.000 0.354 67 C C -0.500 174.459 174.990 -0.052 0.000 1.249 67 C CA -1.691 57.261 59.018 -0.110 0.000 1.784 67 C CB 0.639 28.315 27.740 -0.106 0.000 2.408 67 C HN 0.425 nan 8.230 nan 0.000 0.542 68 P HA -0.093 nan 4.420 nan 0.000 0.218 68 P C 0.995 178.163 177.300 -0.220 0.000 1.149 68 P CA 1.746 64.743 63.100 -0.171 0.000 0.817 68 P CB 0.012 31.521 31.700 -0.318 0.000 0.785 69 W N 1.113 122.398 121.300 -0.025 0.000 2.379 69 W HA 0.079 4.740 4.660 0.001 0.000 0.307 69 W C 2.816 179.268 176.519 -0.112 0.000 1.200 69 W CA 0.721 57.924 57.345 -0.237 0.000 1.297 69 W CB -1.654 27.390 29.460 -0.693 0.000 1.140 69 W HN -0.090 nan 8.180 nan 0.000 0.507 70 A N -0.221 122.673 122.820 0.123 0.000 1.933 70 A HA -0.258 4.062 4.320 0.001 0.000 0.218 70 A C 1.730 179.383 177.584 0.115 0.000 1.175 70 A CA 1.938 54.026 52.037 0.086 0.000 0.628 70 A CB -1.379 17.639 19.000 0.029 0.000 0.814 70 A HN 0.577 nan 8.150 nan 0.000 0.444 71 H N -0.450 118.616 119.070 -0.007 0.000 2.352 71 H HA -0.148 4.409 4.556 0.001 0.000 0.299 71 H C 2.411 177.743 175.328 0.006 0.000 1.097 71 H CA 1.407 57.450 56.048 -0.008 0.000 1.311 71 H CB 0.058 29.823 29.762 0.004 0.000 1.377 71 H HN 0.474 nan 8.280 nan 0.000 0.504 72 R N -0.447 120.129 120.500 0.127 0.000 2.119 72 R HA -0.151 4.189 4.340 0.001 0.000 0.246 72 R C 2.618 178.945 176.300 0.046 0.000 1.146 72 R CA 2.037 58.172 56.100 0.057 0.000 0.962 72 R CB -0.545 29.830 30.300 0.125 0.000 0.863 72 R HN 0.513 nan 8.270 nan 0.000 0.442 73 T N -1.585 113.019 114.554 0.084 0.000 2.857 73 T HA -0.008 4.342 4.350 0.001 0.000 0.266 73 T C 2.044 176.819 174.700 0.125 0.000 1.048 73 T CA 0.992 63.154 62.100 0.104 0.000 1.139 73 T CB -0.315 68.595 68.868 0.070 0.000 0.874 73 T HN 0.003 nan 8.240 nan 0.000 0.455 74 V N 1.556 121.514 119.914 0.073 0.000 2.358 74 V HA -0.043 4.077 4.120 0.001 0.000 0.246 74 V C 2.691 178.751 176.094 -0.056 0.000 1.047 74 V CA 1.457 63.768 62.300 0.018 0.000 1.035 74 V CB -0.698 31.144 31.823 0.032 0.000 0.658 74 V HN 0.469 nan 8.190 nan 0.000 0.452 75 I N 0.219 120.731 120.570 -0.098 0.000 2.163 75 I HA -0.267 3.904 4.170 0.001 0.000 0.243 75 I C 2.567 178.527 176.117 -0.263 0.000 1.085 75 I CA 2.069 63.180 61.300 -0.315 0.000 1.347 75 I CB -0.693 36.957 38.000 -0.583 0.000 1.044 75 I HN 0.316 nan 8.210 nan 0.000 0.408 76 T N 0.097 114.570 114.554 -0.134 0.000 2.777 76 T HA -0.204 4.146 4.350 0.001 0.000 0.266 76 T C 1.984 176.613 174.700 -0.117 0.000 1.040 76 T CA 1.300 63.360 62.100 -0.066 0.000 1.141 76 T CB -0.316 68.610 68.868 0.096 0.000 0.868 76 T HN 0.310 nan 8.240 nan 0.000 0.444 77 R N 0.963 121.386 120.500 -0.129 0.000 2.105 77 R HA -0.089 4.251 4.340 0.001 0.000 0.239 77 R C 2.552 178.692 176.300 -0.267 0.000 1.135 77 R CA 1.545 57.445 56.100 -0.333 0.000 0.967 77 R CB -0.122 29.987 30.300 -0.319 0.000 0.861 77 R HN 0.273 nan 8.270 nan 0.000 0.442 78 R N 0.311 120.688 120.500 -0.205 0.000 2.062 78 R HA -0.028 4.312 4.340 0.001 0.000 0.229 78 R C 2.363 178.548 176.300 -0.193 0.000 1.128 78 R CA 1.244 57.233 56.100 -0.186 0.000 0.960 78 R CB -0.287 29.913 30.300 -0.166 0.000 0.855 78 R HN 0.252 nan 8.270 nan 0.000 0.432 79 L N 0.622 121.723 121.223 -0.204 0.000 2.079 79 L HA -0.203 4.137 4.340 0.001 0.000 0.210 79 L C 2.114 178.837 176.870 -0.245 0.000 1.081 79 L CA 1.271 55.993 54.840 -0.198 0.000 0.752 79 L CB -0.256 41.716 42.059 -0.144 0.000 0.896 79 L HN 0.316 nan 8.230 nan 0.000 0.433 80 L N -0.782 120.278 121.223 -0.272 0.000 2.558 80 L HA 0.145 4.485 4.340 0.001 0.000 0.225 80 L C 1.201 177.915 176.870 -0.259 0.000 1.128 80 L CA 0.410 55.028 54.840 -0.371 0.000 0.868 80 L CB -0.364 41.362 42.059 -0.553 0.000 1.006 80 L HN 0.463 nan 8.230 nan 0.000 0.454 81 G N 0.902 109.581 108.800 -0.202 0.000 2.256 81 G HA2 -0.264 3.696 3.960 0.001 0.000 0.272 81 G HA3 -0.264 3.696 3.960 0.001 0.000 0.272 81 G C 0.368 175.201 174.900 -0.111 0.000 1.076 81 G CA -0.022 44.998 45.100 -0.132 0.000 0.882 81 G HN 0.324 nan 8.290 nan 0.000 0.497 82 L N -0.834 120.268 121.223 -0.202 0.000 2.667 82 L HA 0.247 4.587 4.340 0.001 0.000 0.232 82 L C 2.117 178.825 176.870 -0.269 0.000 1.138 82 L CA 0.137 54.824 54.840 -0.254 0.000 0.921 82 L CB 0.113 41.863 42.059 -0.514 0.000 1.180 82 L HN 0.374 nan 8.230 nan 0.000 0.487 83 E N 0.929 121.008 120.200 -0.201 0.000 2.204 83 E HA -0.171 4.179 4.350 0.001 0.000 0.194 83 E C 1.512 178.030 176.600 -0.137 0.000 0.989 83 E CA 1.143 57.441 56.400 -0.170 0.000 0.824 83 E CB 0.018 29.638 29.700 -0.134 0.000 0.756 83 E HN 0.552 nan 8.360 nan 0.000 0.477 84 N N 0.447 119.078 118.700 -0.116 0.000 2.422 84 N HA -0.086 4.654 4.740 0.001 0.000 0.181 84 N C 1.533 176.972 175.510 -0.118 0.000 1.080 84 N CA 1.187 54.181 53.050 -0.093 0.000 0.893 84 N CB 0.355 38.806 38.487 -0.059 0.000 0.973 84 N HN 0.251 nan 8.380 nan 0.000 0.456 85 V N -3.362 116.455 119.914 -0.162 0.000 3.539 85 V HA 0.487 4.608 4.120 0.001 0.000 0.262 85 V C 0.678 176.678 176.094 -0.156 0.000 1.381 85 V CA -0.232 61.946 62.300 -0.203 0.000 1.060 85 V CB 0.085 31.698 31.823 -0.351 0.000 0.842 85 V HN -0.014 nan 8.190 nan 0.000 0.445 86 I N 2.872 123.313 120.570 -0.216 0.000 2.389 86 I HA 0.530 4.700 4.170 0.001 0.000 0.288 86 I C 0.473 176.500 176.117 -0.150 0.000 0.999 86 I CA -0.407 60.779 61.300 -0.191 0.000 1.129 86 I CB 2.094 39.862 38.000 -0.386 0.000 1.288 86 I HN 0.312 nan 8.210 nan 0.000 0.444 87 S N 6.383 122.031 115.700 -0.086 0.000 2.634 87 S HA 0.617 5.087 4.470 0.001 0.000 0.261 87 S C -0.604 173.956 174.600 -0.065 0.000 1.271 87 S CA -0.662 57.494 58.200 -0.073 0.000 0.985 87 S CB 1.702 64.872 63.200 -0.051 0.000 0.968 87 S HN 0.466 nan 8.310 nan 0.000 0.568 88 L N 0.709 121.897 121.223 -0.059 0.000 2.381 88 L HA 0.759 5.099 4.340 0.001 0.000 0.274 88 L C -0.100 176.746 176.870 -0.040 0.000 0.988 88 L CA -0.050 54.760 54.840 -0.051 0.000 0.824 88 L CB 1.358 43.380 42.059 -0.063 0.000 1.263 88 L HN 0.977 nan 8.230 nan 0.000 0.410 89 G N 5.660 114.441 108.800 -0.032 0.000 2.478 89 G HA2 0.598 4.558 3.960 0.001 0.000 0.317 89 G HA3 0.598 4.558 3.960 0.001 0.000 0.317 89 G C -1.385 173.495 174.900 -0.033 0.000 1.259 89 G CA -0.535 44.547 45.100 -0.029 0.000 0.933 89 G HN 0.561 nan 8.290 nan 0.000 0.478 90 L N 2.600 123.800 121.223 -0.038 0.000 2.272 90 L HA 0.630 4.971 4.340 0.001 0.000 0.289 90 L C 0.938 177.784 176.870 -0.040 0.000 1.032 90 L CA -0.552 54.260 54.840 -0.046 0.000 0.810 90 L CB 1.821 43.847 42.059 -0.056 0.000 1.205 90 L HN 0.809 nan 8.230 nan 0.000 0.422 91 T N -0.409 114.120 114.554 -0.042 0.000 2.544 91 T HA 0.648 4.998 4.350 0.001 0.000 0.244 91 T C 0.014 174.685 174.700 -0.049 0.000 0.829 91 T CA -0.339 61.741 62.100 -0.034 0.000 1.210 91 T CB 1.207 70.063 68.868 -0.020 0.000 1.487 91 T HN 0.495 nan 8.240 nan 0.000 0.488 92 G N 1.226 110.004 108.800 -0.037 0.000 2.417 92 G HA2 0.671 4.632 3.960 0.001 0.000 0.334 92 G HA3 0.671 4.632 3.960 0.001 0.000 0.334 92 G C -2.953 171.901 174.900 -0.076 0.000 1.150 92 G CA -1.623 43.443 45.100 -0.056 0.000 0.923 92 G HN 0.619 nan 8.290 nan 0.000 0.485 93 P HA 0.238 nan 4.420 nan 0.000 0.272 93 P C 0.751 178.058 177.300 0.012 0.000 1.240 93 P CA -0.148 62.838 63.100 -0.191 0.000 0.791 93 P CB 1.050 32.408 31.700 -0.570 0.000 0.978 94 T N -4.817 109.772 114.554 0.057 0.000 3.009 94 T HA 0.169 4.519 4.350 0.001 0.000 0.267 94 T C 0.209 175.095 174.700 0.311 0.000 0.942 94 T CA -0.159 62.053 62.100 0.188 0.000 0.883 94 T CB -0.485 68.448 68.868 0.109 0.000 1.192 94 T HN 0.551 nan 8.240 nan 0.000 0.524 134 T N 5.074 119.649 114.554 0.034 0.000 2.869 134 T HA 0.591 4.941 4.350 0.001 0.000 0.295 134 T C -0.060 174.663 174.700 0.038 0.000 0.987 134 T CA -0.263 61.864 62.100 0.045 0.000 1.109 134 T CB 1.280 70.184 68.868 0.060 0.000 0.932 134 T HN 0.652 nan 8.240 nan 0.000 0.518 135 V N 1.529 121.464 119.914 0.035 0.000 2.732 135 V HA 0.853 4.974 4.120 0.001 0.000 0.310 135 V C -2.579 173.546 176.094 0.052 0.000 1.053 135 V CA -2.614 59.704 62.300 0.030 0.000 0.957 135 V CB 1.306 33.132 31.823 0.004 0.000 1.018 135 V HN 0.902 nan 8.190 nan 0.000 0.452 136 P HA 0.629 nan 4.420 nan 0.000 0.276 136 P C -0.780 176.542 177.300 0.036 0.000 1.244 136 P CA -0.247 62.882 63.100 0.048 0.000 0.801 136 P CB 1.627 33.365 31.700 0.063 0.000 1.006 137 A N 1.951 124.774 122.820 0.005 0.000 2.520 137 A HA 0.597 4.917 4.320 0.001 0.000 0.298 137 A C -1.027 176.535 177.584 -0.038 0.000 1.051 137 A CA -0.761 51.262 52.037 -0.024 0.000 0.690 137 A CB 0.986 19.974 19.000 -0.021 0.000 1.281 137 A HN 0.448 nan 8.150 nan 0.000 0.402 138 L N 2.010 123.185 121.223 -0.080 0.000 2.292 138 L HA 0.623 4.964 4.340 0.001 0.000 0.284 138 L C -0.733 176.077 176.870 -0.100 0.000 1.065 138 L CA -0.706 54.085 54.840 -0.081 0.000 0.806 138 L CB 1.505 43.474 42.059 -0.150 0.000 1.175 138 L HN 0.470 nan 8.230 nan 0.000 0.431 139 V N 2.582 122.480 119.914 -0.027 0.000 2.656 139 V HA 0.240 4.361 4.120 0.001 0.000 0.307 139 V C -0.174 175.954 176.094 0.057 0.000 1.051 139 V CA -0.819 61.467 62.300 -0.023 0.000 0.893 139 V CB 2.115 33.932 31.823 -0.010 0.000 0.999 139 V HN 0.709 nan 8.190 nan 0.000 0.426 140 E N 2.447 122.664 120.200 0.029 0.000 2.257 140 E HA 0.150 4.500 4.350 0.001 0.000 0.278 140 E C 0.687 177.297 176.600 0.018 0.000 1.049 140 E CA -0.044 56.390 56.400 0.056 0.000 0.876 140 E CB 0.945 30.704 29.700 0.098 0.000 1.035 140 E HN 0.718 nan 8.360 nan 0.000 0.419 141 E N 1.921 122.110 120.200 -0.019 0.000 2.031 141 E HA -0.221 4.129 4.350 0.001 0.000 0.193 141 E C 1.929 178.523 176.600 -0.009 0.000 0.994 141 E CA 1.831 58.220 56.400 -0.018 0.000 0.800 141 E CB 0.091 29.769 29.700 -0.037 0.000 0.752 141 E HN 0.682 nan 8.360 nan 0.000 0.447 142 S N 0.528 116.221 115.700 -0.012 0.000 2.356 142 S HA -0.181 4.289 4.470 0.001 0.000 0.223 142 S C 2.178 176.787 174.600 0.016 0.000 1.032 142 S CA 1.631 59.831 58.200 -0.001 0.000 1.005 142 S CB -0.404 62.795 63.200 -0.002 0.000 0.867 142 S HN 0.262 nan 8.310 nan 0.000 0.449 143 S N 0.525 116.246 115.700 0.036 0.000 2.503 143 S HA 0.246 4.716 4.470 0.001 0.000 0.217 143 S C 0.648 175.272 174.600 0.039 0.000 0.999 143 S CA 0.194 58.422 58.200 0.047 0.000 0.914 143 S CB -0.268 62.983 63.200 0.085 0.000 0.782 143 S HN 0.354 nan 8.310 nan 0.000 0.520 144 K N 0.116 120.535 120.400 0.032 0.000 3.407 144 K HA -0.135 4.185 4.320 0.001 0.000 0.312 144 K C -0.665 175.950 176.600 0.024 0.000 1.302 144 K CA 0.908 57.208 56.287 0.021 0.000 0.931 144 K CB -2.223 30.287 32.500 0.015 0.000 1.257 144 K HN 0.583 nan 8.250 nan 0.000 0.454 145 K N 1.021 121.448 120.400 0.044 0.000 2.350 145 K HA 0.272 4.593 4.320 0.001 0.000 0.279 145 K C 0.396 176.984 176.600 -0.020 0.000 1.027 145 K CA -0.351 55.964 56.287 0.047 0.000 0.969 145 K CB 1.031 33.616 32.500 0.143 0.000 0.954 145 K HN -0.135 nan 8.250 nan 0.000 0.474 146 V N 4.684 124.582 119.914 -0.027 0.000 2.439 146 V HA -0.051 4.069 4.120 0.001 0.000 0.271 146 V C 1.303 177.310 176.094 -0.146 0.000 1.040 146 V CA -0.019 62.235 62.300 -0.077 0.000 1.002 146 V CB 0.921 32.716 31.823 -0.047 0.000 1.000 146 V HN 0.673 nan 8.190 nan 0.000 0.477 147 V N 3.616 123.347 119.914 -0.307 0.000 2.346 147 V HA 0.019 4.139 4.120 0.001 0.000 0.244 147 V C 1.025 176.943 176.094 -0.293 0.000 1.037 147 V CA 1.948 63.929 62.300 -0.532 0.000 1.029 147 V CB 0.144 31.405 31.823 -0.937 0.000 0.663 147 V HN 0.914 nan 8.190 nan 0.000 0.454 148 T N 0.214 114.623 114.554 -0.242 0.000 3.012 148 T HA 0.368 4.718 4.350 0.001 0.000 0.330 148 T C -0.714 173.899 174.700 -0.146 0.000 1.321 148 T CA -0.221 61.761 62.100 -0.196 0.000 1.067 148 T CB 1.395 70.144 68.868 -0.199 0.000 1.235 148 T HN 0.417 nan 8.240 nan 0.000 0.479 149 N N 1.713 120.332 118.700 -0.134 0.000 2.238 149 N HA 0.206 4.947 4.740 0.001 0.000 0.235 149 N C -0.599 174.927 175.510 0.028 0.000 1.209 149 N CA -0.471 52.560 53.050 -0.031 0.000 0.879 149 N CB 0.445 38.941 38.487 0.016 0.000 1.136 149 N HN 0.510 nan 8.380 nan 0.000 0.517 150 D N 0.874 121.230 120.400 -0.074 0.000 2.455 150 D HA -0.012 4.628 4.640 0.001 0.000 0.234 150 D C 0.980 177.198 176.300 -0.136 0.000 1.224 150 D CA -0.581 53.385 54.000 -0.055 0.000 0.999 150 D CB -0.082 40.663 40.800 -0.092 0.000 1.072 150 D HN 0.387 nan 8.370 nan 0.000 0.514 151 Y N 2.499 122.777 120.300 -0.036 0.000 2.256 151 Y HA 0.037 4.588 4.550 0.001 0.000 0.288 151 Y C -1.052 174.801 175.900 -0.079 0.000 1.155 151 Y CA 0.460 58.529 58.100 -0.052 0.000 1.203 151 Y CB -1.922 36.559 38.460 0.035 0.000 0.980 151 Y HN 0.285 nan 8.280 nan 0.000 0.530 152 P HA -0.148 nan 4.420 nan 0.000 0.216 152 P C 1.821 179.000 177.300 -0.202 0.000 1.153 152 P CA 2.498 65.444 63.100 -0.256 0.000 0.848 152 P CB -0.163 31.312 31.700 -0.375 0.000 0.787 153 S N -1.419 114.160 115.700 -0.202 0.000 2.453 153 S HA -0.040 4.431 4.470 0.001 0.000 0.231 153 S C 1.934 176.409 174.600 -0.210 0.000 1.005 153 S CA 0.518 58.617 58.200 -0.168 0.000 0.949 153 S CB -1.464 61.662 63.200 -0.123 0.000 0.774 153 S HN 0.032 nan 8.310 nan 0.000 0.510 154 I N 2.759 123.169 120.570 -0.266 0.000 2.142 154 I HA -0.185 3.985 4.170 0.001 0.000 0.240 154 I C 3.116 178.832 176.117 -0.668 0.000 1.078 154 I CA 1.727 62.731 61.300 -0.493 0.000 1.343 154 I CB -0.978 36.726 38.000 -0.494 0.000 1.046 154 I HN 0.532 nan 8.210 nan 0.000 0.405 155 T N -0.290 114.024 114.554 -0.400 0.000 2.777 155 T HA -0.107 4.243 4.350 0.001 0.000 0.266 155 T C 1.916 176.527 174.700 -0.149 0.000 1.040 155 T CA 0.805 62.754 62.100 -0.251 0.000 1.141 155 T CB -0.429 68.380 68.868 -0.098 0.000 0.868 155 T HN 0.054 nan 8.240 nan 0.000 0.444 156 I N 2.655 123.106 120.570 -0.199 0.000 2.226 156 I HA -0.120 4.051 4.170 0.001 0.000 0.245 156 I C 2.098 178.203 176.117 -0.019 0.000 1.100 156 I CA 1.374 62.549 61.300 -0.208 0.000 1.374 156 I CB -1.273 36.562 38.000 -0.276 0.000 1.057 156 I HN 0.231 nan 8.210 nan 0.000 0.413 157 D N 0.414 120.807 120.400 -0.010 0.000 2.178 157 D HA -0.140 4.500 4.640 0.001 0.000 0.202 157 D C 2.175 178.736 176.300 0.435 0.000 0.974 157 D CA 0.830 54.920 54.000 0.151 0.000 0.841 157 D CB -0.231 40.628 40.800 0.099 0.000 0.953 157 D HN 0.134 nan 8.370 nan 0.000 0.478 158 F N 1.587 121.633 119.950 0.160 0.000 2.126 158 F HA -0.121 4.406 4.527 0.001 0.000 0.299 158 F C 2.207 178.190 175.800 0.305 0.000 1.096 158 F CA 0.702 58.777 58.000 0.125 0.000 1.255 158 F CB -0.934 38.011 39.000 -0.091 0.000 0.997 158 F HN 0.036 nan 8.300 nan 0.000 0.479 159 N N 0.104 119.041 118.700 0.395 0.000 2.142 159 N HA -0.097 4.644 4.740 0.001 0.000 0.186 159 N C 1.977 177.725 175.510 0.397 0.000 1.023 159 N CA 1.158 54.430 53.050 0.369 0.000 0.852 159 N CB -0.182 38.449 38.487 0.240 0.000 0.998 159 N HN 0.292 nan 8.380 nan 0.000 0.424 160 L N 0.353 121.755 121.223 0.298 0.000 2.425 160 L HA 0.141 4.481 4.340 0.001 0.000 0.215 160 L C 1.707 178.660 176.870 0.139 0.000 1.065 160 L CA 0.420 55.384 54.840 0.206 0.000 0.842 160 L CB 0.018 42.188 42.059 0.184 0.000 1.033 160 L HN -0.095 nan 8.230 nan 0.000 0.474 161 E N -0.551 119.761 120.200 0.187 0.000 2.276 161 E HA -0.078 4.272 4.350 0.001 0.000 0.193 161 E C 1.228 177.820 176.600 -0.013 0.000 0.983 161 E CA 0.666 57.102 56.400 0.060 0.000 0.861 161 E CB 0.049 29.767 29.700 0.031 0.000 0.817 161 E HN 0.463 nan 8.360 nan 0.000 0.485 162 W N 1.677 123.022 121.300 0.074 0.000 3.400 162 W HA 0.232 4.892 4.660 0.000 0.000 0.347 162 W C 1.710 178.056 176.519 -0.289 0.000 1.218 162 W CA -0.458 56.928 57.345 0.069 0.000 1.837 162 W CB 0.175 29.777 29.460 0.237 0.000 1.067 162 W HN -0.014 nan 8.180 nan 0.000 0.701 163 K N 0.889 121.051 120.400 -0.396 0.000 2.127 163 K HA -0.310 4.010 4.320 0.001 0.000 0.208 163 K C 2.139 178.465 176.600 -0.456 0.000 1.047 163 K CA 2.115 57.933 56.287 -0.782 0.000 0.927 163 K CB -0.220 32.072 32.500 -0.348 0.000 0.716 163 K HN 0.406 nan 8.250 nan 0.000 0.450 164 Q N -0.467 119.123 119.800 -0.350 0.000 2.364 164 Q HA -0.141 4.199 4.340 0.001 0.000 0.209 164 Q C 0.887 176.614 176.000 -0.455 0.000 0.977 164 Q CA 1.345 56.888 55.803 -0.433 0.000 0.885 164 Q CB 0.013 28.380 28.738 -0.620 0.000 0.941 164 Q HN 0.266 nan 8.270 nan 0.000 0.464 165 F N 0.346 120.328 119.950 0.054 0.000 2.682 165 F HA 0.309 4.837 4.527 0.001 0.000 0.308 165 F C 0.262 176.180 175.800 0.197 0.000 1.093 165 F CA -0.787 57.302 58.000 0.148 0.000 1.244 165 F CB 0.098 39.258 39.000 0.266 0.000 1.052 165 F HN 0.031 nan 8.300 nan 0.000 0.573 166 H N 1.145 120.326 119.070 0.185 0.000 2.972 166 H HA 0.053 4.609 4.556 0.001 0.000 0.343 166 H C 0.956 176.313 175.328 0.049 0.000 1.054 166 H CA -0.539 55.561 56.048 0.085 0.000 1.412 166 H CB 0.646 30.440 29.762 0.053 0.000 1.385 166 H HN 0.005 nan 8.280 nan 0.000 0.600 167 R N 2.608 123.177 120.500 0.114 0.000 2.638 167 R HA -0.113 4.227 4.340 0.001 0.000 0.268 167 R C -0.049 176.277 176.300 0.042 0.000 1.006 167 R CA -0.149 55.975 56.100 0.041 0.000 1.088 167 R CB 0.380 30.659 30.300 -0.035 0.000 0.950 167 R HN 0.703 nan 8.270 nan 0.000 0.419 168 E N 2.531 122.746 120.200 0.025 0.000 2.417 168 E HA 0.080 4.431 4.350 0.001 0.000 0.261 168 E C 0.469 177.063 176.600 -0.010 0.000 1.000 168 E CA 0.985 57.394 56.400 0.015 0.000 0.919 168 E CB 0.343 30.048 29.700 0.008 0.000 0.955 168 E HN 0.801 nan 8.360 nan 0.000 0.455 169 G N 2.582 111.378 108.800 -0.007 0.000 2.136 169 G HA2 -0.286 3.674 3.960 0.001 0.000 0.242 169 G HA3 -0.286 3.674 3.960 0.001 0.000 0.242 169 G C 0.337 175.198 174.900 -0.067 0.000 0.989 169 G CA -0.050 45.031 45.100 -0.031 0.000 0.682 169 G HN 0.918 nan 8.290 nan 0.000 0.522 170 A N 0.832 123.622 122.820 -0.050 0.000 2.483 170 A HA 0.593 4.913 4.320 0.001 0.000 0.238 170 A C -0.717 176.811 177.584 -0.093 0.000 1.070 170 A CA -0.039 51.931 52.037 -0.113 0.000 0.770 170 A CB 0.171 19.106 19.000 -0.108 0.000 1.008 170 A HN 0.364 nan 8.150 nan 0.000 0.497 171 P HA 0.061 nan 4.420 nan 0.000 0.272 171 P C -0.764 176.549 177.300 0.021 0.000 1.223 171 P CA -0.472 62.598 63.100 -0.050 0.000 0.784 171 P CB 0.484 32.180 31.700 -0.006 0.000 0.923 172 N N 2.404 121.143 118.700 0.065 0.000 2.521 172 N HA 0.100 4.840 4.740 0.001 0.000 0.236 172 N C 0.667 176.256 175.510 0.132 0.000 1.067 172 N CA -0.119 52.994 53.050 0.105 0.000 0.939 172 N CB -0.445 38.097 38.487 0.091 0.000 1.201 172 N HN 0.313 nan 8.380 nan 0.000 0.511 173 L N 2.243 123.560 121.223 0.155 0.000 2.558 173 L HA 0.107 4.447 4.340 0.001 0.000 0.225 173 L C -0.011 177.022 176.870 0.272 0.000 1.128 173 L CA 0.331 55.279 54.840 0.181 0.000 0.868 173 L CB -0.151 41.994 42.059 0.144 0.000 1.006 173 L HN 0.467 nan 8.230 nan 0.000 0.454 174 Y N 1.281 121.636 120.300 0.093 0.000 2.512 174 Y HA 0.364 4.914 4.550 0.001 0.000 0.326 174 Y C -2.576 173.374 175.900 0.083 0.000 1.008 174 Y CA -3.331 54.823 58.100 0.090 0.000 1.139 174 Y CB 0.457 38.972 38.460 0.092 0.000 1.137 174 Y HN -0.106 nan 8.280 nan 0.000 0.630 175 P HA 0.176 nan 4.420 nan 0.000 0.271 175 P C 0.662 177.877 177.300 -0.142 0.000 1.216 175 P CA 0.472 63.550 63.100 -0.037 0.000 0.771 175 P CB 1.591 33.304 31.700 0.023 0.000 0.864 176 A N 4.548 127.306 122.820 -0.104 0.000 1.903 176 A HA -0.235 4.086 4.320 0.001 0.000 0.219 176 A C 1.808 179.334 177.584 -0.098 0.000 1.191 176 A CA 1.909 53.876 52.037 -0.116 0.000 0.638 176 A CB -1.145 17.825 19.000 -0.049 0.000 0.823 176 A HN 0.674 nan 8.150 nan 0.000 0.451 177 E N 0.371 120.541 120.200 -0.051 0.000 2.472 177 E HA -0.080 4.270 4.350 0.001 0.000 0.200 177 E C 1.374 177.958 176.600 -0.026 0.000 1.046 177 E CA 0.972 57.356 56.400 -0.028 0.000 0.871 177 E CB -0.335 29.364 29.700 -0.003 0.000 0.806 177 E HN 0.675 nan 8.360 nan 0.000 0.533 178 L N -0.346 120.848 121.223 -0.050 0.000 2.664 178 L HA 0.276 4.617 4.340 0.001 0.000 0.233 178 L C 2.438 179.275 176.870 -0.054 0.000 1.113 178 L CA -0.235 54.590 54.840 -0.024 0.000 0.896 178 L CB 0.057 42.123 42.059 0.012 0.000 1.163 178 L HN -0.067 nan 8.230 nan 0.000 0.497 179 R N 0.652 121.059 120.500 -0.157 0.000 2.096 179 R HA -0.206 4.134 4.340 0.001 0.000 0.235 179 R C 2.005 178.285 176.300 -0.034 0.000 1.127 179 R CA 1.623 57.597 56.100 -0.211 0.000 0.968 179 R CB -0.036 30.034 30.300 -0.384 0.000 0.861 179 R HN 0.345 nan 8.270 nan 0.000 0.440 180 E N 0.792 120.982 120.200 -0.017 0.000 2.072 180 E HA -0.099 4.251 4.350 0.001 0.000 0.190 180 E C 0.705 177.330 176.600 0.043 0.000 0.982 180 E CA 0.424 56.836 56.400 0.020 0.000 0.803 180 E CB 0.232 29.939 29.700 0.012 0.000 0.755 180 E HN 0.200 nan 8.360 nan 0.000 0.453 184 P HA 0.141 nan 4.420 nan 0.000 0.220 184 P C 0.852 178.231 177.300 0.132 0.000 1.152 184 P CA 0.984 64.138 63.100 0.091 0.000 0.812 184 P CB -0.174 31.559 31.700 0.055 0.000 0.792 188 R N 1.383 121.984 120.500 0.169 0.000 2.081 188 R HA 0.055 4.396 4.340 0.001 0.000 0.235 188 R C 1.976 178.407 176.300 0.218 0.000 1.131 188 R CA 1.925 58.077 56.100 0.086 0.000 0.960 188 R CB -0.211 29.994 30.300 -0.158 0.000 0.856 188 R HN 0.323 nan 8.270 nan 0.000 0.436 189 I N 0.096 120.878 120.570 0.353 0.000 2.226 189 I HA -0.277 3.894 4.170 0.001 0.000 0.245 189 I C 2.115 178.425 176.117 0.321 0.000 1.100 189 I CA 1.057 62.567 61.300 0.350 0.000 1.374 189 I CB -0.337 37.865 38.000 0.338 0.000 1.057 189 I HN 0.187 nan 8.210 nan 0.000 0.413 190 F N 2.012 122.094 119.950 0.220 0.000 2.069 190 F HA -0.291 4.236 4.527 0.001 0.000 0.298 190 F C 2.792 178.723 175.800 0.217 0.000 1.113 190 F CA 2.285 60.437 58.000 0.253 0.000 1.214 190 F CB -0.743 38.396 39.000 0.233 0.000 0.978 190 F HN 0.146 nan 8.300 nan 0.000 0.474 191 T N -2.698 111.858 114.554 0.003 0.000 2.896 191 T HA -0.050 4.300 4.350 0.001 0.000 0.263 191 T C 1.547 176.195 174.700 -0.088 0.000 1.050 191 T CA 1.173 63.183 62.100 -0.149 0.000 1.140 191 T CB -0.304 68.568 68.868 0.007 0.000 0.877 191 T HN 0.253 nan 8.240 nan 0.000 0.457 192 E N 0.483 120.679 120.200 -0.006 0.000 2.415 192 E HA 0.244 4.594 4.350 0.001 0.000 0.197 192 E C 1.934 178.523 176.600 -0.018 0.000 1.007 192 E CA 0.288 56.683 56.400 -0.009 0.000 0.890 192 E CB 0.484 30.190 29.700 0.011 0.000 0.891 192 E HN 0.499 nan 8.360 nan 0.000 0.496 193 V N 0.364 120.290 119.914 0.020 0.000 3.161 193 V HA 0.020 4.141 4.120 0.001 0.000 0.221 193 V C 1.614 177.731 176.094 0.038 0.000 1.296 193 V CA 0.498 62.803 62.300 0.008 0.000 1.306 193 V CB -0.436 31.411 31.823 0.041 0.000 1.171 193 V HN 0.065 nan 8.190 nan 0.000 0.513 194 N N 1.349 120.117 118.700 0.114 0.000 2.069 194 N HA -0.187 4.553 4.740 0.001 0.000 0.191 194 N C 1.469 177.129 175.510 0.250 0.000 1.031 194 N CA 1.999 55.150 53.050 0.167 0.000 0.852 194 N CB -0.139 38.576 38.487 0.380 0.000 1.018 194 N HN 0.506 nan 8.380 nan 0.000 0.423 195 N N -0.538 118.241 118.700 0.131 0.000 2.376 195 N HA 0.020 4.760 4.740 0.001 0.000 0.177 195 N C 1.846 177.416 175.510 0.101 0.000 1.024 195 N CA 0.358 53.494 53.050 0.143 0.000 0.893 195 N CB 0.106 38.482 38.487 -0.185 0.000 0.980 195 N HN 0.194 nan 8.380 nan 0.000 0.439 196 G N 0.920 109.721 108.800 0.001 0.000 2.442 196 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 196 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 196 G C 1.661 176.511 174.900 -0.082 0.000 1.141 196 G CA 1.321 46.395 45.100 -0.045 0.000 0.763 196 G HN 0.274 nan 8.290 nan 0.000 0.554 197 V N -2.060 117.772 119.914 -0.137 0.000 2.343 197 V HA -0.165 3.955 4.120 0.001 0.000 0.247 197 V C 2.386 178.240 176.094 -0.401 0.000 1.051 197 V CA 1.654 63.775 62.300 -0.299 0.000 1.036 197 V CB -1.099 30.311 31.823 -0.687 0.000 0.654 197 V HN 0.355 nan 8.190 nan 0.000 0.451 198 Y N 0.784 120.951 120.300 -0.221 0.000 2.242 198 Y HA 0.026 4.576 4.550 0.001 0.000 0.291 198 Y C 2.970 178.712 175.900 -0.264 0.000 1.137 198 Y CA 1.887 59.804 58.100 -0.304 0.000 1.181 198 Y CB -0.374 38.170 38.460 0.141 0.000 0.989 198 Y HN 0.086 nan 8.280 nan 0.000 0.527 199 R N -0.617 119.889 120.500 0.011 0.000 2.096 199 R HA -0.124 4.217 4.340 0.001 0.000 0.235 199 R C 2.026 178.283 176.300 -0.072 0.000 1.127 199 R CA 1.826 57.922 56.100 -0.006 0.000 0.968 199 R CB -0.532 29.766 30.300 -0.002 0.000 0.861 199 R HN 0.295 nan 8.270 nan 0.000 0.440 200 T N -0.695 113.782 114.554 -0.128 0.000 2.777 200 T HA -0.071 4.279 4.350 0.001 0.000 0.266 200 T C 1.783 176.408 174.700 -0.124 0.000 1.040 200 T CA 1.400 63.448 62.100 -0.088 0.000 1.141 200 T CB -0.281 68.561 68.868 -0.044 0.000 0.868 200 T HN 0.473 nan 8.240 nan 0.000 0.444 201 G N 0.220 108.713 108.800 -0.513 0.000 2.408 201 G HA2 -0.031 3.929 3.960 0.001 0.000 0.215 201 G HA3 -0.031 3.929 3.960 0.001 0.000 0.215 201 G C 0.781 175.235 174.900 -0.745 0.000 1.156 201 G CA 0.103 44.688 45.100 -0.858 0.000 0.793 201 G HN 0.451 nan 8.290 nan 0.000 0.535 202 F N 1.773 121.468 119.950 -0.426 0.000 2.639 202 F HA 0.583 5.111 4.527 0.001 0.000 0.300 202 F C 1.507 177.230 175.800 -0.128 0.000 1.109 202 F CA -1.345 56.506 58.000 -0.247 0.000 1.335 202 F CB -0.186 38.679 39.000 -0.225 0.000 1.014 202 F HN 0.112 nan 8.300 nan 0.000 0.537 203 A N 0.353 123.196 122.820 0.038 0.000 2.565 203 A HA 0.356 4.677 4.320 0.001 0.000 0.237 203 A C 1.757 179.371 177.584 0.049 0.000 1.053 203 A CA 0.690 52.760 52.037 0.054 0.000 0.755 203 A CB -0.058 18.995 19.000 0.088 0.000 0.980 203 A HN 0.498 nan 8.150 nan 0.000 0.506 204 G N 0.834 109.657 108.800 0.039 0.000 2.880 204 G HA2 0.348 4.308 3.960 0.001 0.000 0.209 204 G HA3 0.348 4.308 3.960 0.001 0.000 0.209 204 G C 0.560 175.472 174.900 0.020 0.000 1.157 204 G CA 0.969 46.084 45.100 0.025 0.000 0.779 204 G HN 1.563 nan 8.290 nan 0.000 0.539 205 S N -2.042 113.675 115.700 0.028 0.000 2.596 205 S HA 0.391 4.861 4.470 0.001 0.000 0.270 205 S C 0.423 175.047 174.600 0.040 0.000 1.155 205 S CA -0.423 57.791 58.200 0.023 0.000 0.827 205 S CB 1.825 65.036 63.200 0.018 0.000 1.130 205 S HN -0.077 nan 8.310 nan 0.000 0.467 206 Q N 0.821 120.636 119.800 0.025 0.000 2.061 206 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 206 Q C 1.468 177.511 176.000 0.073 0.000 0.984 206 Q CA 2.601 58.426 55.803 0.037 0.000 0.846 206 Q CB -0.586 28.155 28.738 0.005 0.000 0.902 206 Q HN 0.821 nan 8.270 nan 0.000 0.421 207 E N -0.245 119.982 120.200 0.044 0.000 2.077 207 E HA -0.110 4.240 4.350 0.001 0.000 0.193 207 E C 1.799 178.425 176.600 0.044 0.000 0.989 207 E CA 1.412 57.835 56.400 0.038 0.000 0.800 207 E CB -0.515 29.199 29.700 0.023 0.000 0.746 207 E HN 0.475 nan 8.360 nan 0.000 0.452 208 A N 0.208 123.057 122.820 0.049 0.000 1.968 208 A HA -0.192 4.128 4.320 0.001 0.000 0.217 208 A C 2.043 179.661 177.584 0.055 0.000 1.169 208 A CA 1.796 53.859 52.037 0.043 0.000 0.638 208 A CB -0.725 18.297 19.000 0.037 0.000 0.812 208 A HN 0.415 nan 8.150 nan 0.000 0.446 209 H N 0.736 119.809 119.070 0.003 0.000 2.293 209 H HA -0.126 4.430 4.556 0.001 0.000 0.300 209 H C 1.978 177.331 175.328 0.042 0.000 1.082 209 H CA 2.177 58.231 56.048 0.009 0.000 1.308 209 H CB -0.158 29.590 29.762 -0.022 0.000 1.375 209 H HN 0.397 nan 8.280 nan 0.000 0.495 210 N N 0.563 119.269 118.700 0.010 0.000 2.060 210 N HA -0.173 4.567 4.740 0.001 0.000 0.195 210 N C 1.910 177.422 175.510 0.004 0.000 1.028 210 N CA 1.456 54.490 53.050 -0.026 0.000 0.861 210 N CB -0.356 38.147 38.487 0.027 0.000 1.029 210 N HN 0.489 nan 8.380 nan 0.000 0.428 211 E N 0.606 120.814 120.200 0.012 0.000 2.072 211 E HA 0.043 4.393 4.350 0.001 0.000 0.190 211 E C 1.782 178.396 176.600 0.023 0.000 0.982 211 E CA 0.723 57.140 56.400 0.027 0.000 0.803 211 E CB -0.121 29.590 29.700 0.019 0.000 0.755 211 E HN 0.296 nan 8.360 nan 0.000 0.453 212 A N 0.274 123.089 122.820 -0.008 0.000 1.902 212 A HA -0.207 4.114 4.320 0.001 0.000 0.217 212 A C 2.155 179.742 177.584 0.006 0.000 1.181 212 A CA 1.501 53.527 52.037 -0.019 0.000 0.623 212 A CB -0.901 18.075 19.000 -0.040 0.000 0.818 212 A HN 0.437 nan 8.150 nan 0.000 0.443 213 Y N 0.556 120.752 120.300 -0.173 0.000 2.181 213 Y HA -0.194 4.357 4.550 0.001 0.000 0.288 213 Y C 2.316 178.284 175.900 0.113 0.000 1.146 213 Y CA 2.325 60.390 58.100 -0.058 0.000 1.164 213 Y CB -0.243 38.089 38.460 -0.213 0.000 0.982 213 Y HN 0.291 nan 8.280 nan 0.000 0.515 214 K N 0.157 120.723 120.400 0.277 0.000 2.057 214 K HA -0.210 4.110 4.320 0.001 0.000 0.207 214 K C 2.280 178.934 176.600 0.089 0.000 1.049 214 K CA 1.658 58.066 56.287 0.201 0.000 0.931 214 K CB -0.138 32.460 32.500 0.163 0.000 0.714 214 K HN 0.311 nan 8.250 nan 0.000 0.440 215 R N 0.356 120.881 120.500 0.042 0.000 2.081 215 R HA -0.144 4.196 4.340 0.001 0.000 0.235 215 R C 2.401 178.674 176.300 -0.044 0.000 1.131 215 R CA 1.332 57.433 56.100 0.001 0.000 0.960 215 R CB -0.466 29.827 30.300 -0.011 0.000 0.856 215 R HN 0.179 nan 8.270 nan 0.000 0.436 216 L N -0.166 120.993 121.223 -0.108 0.000 2.013 216 L HA -0.176 4.164 4.340 0.001 0.000 0.212 216 L C 1.599 178.235 176.870 -0.390 0.000 1.073 216 L CA 1.834 56.511 54.840 -0.270 0.000 0.753 216 L CB -0.442 41.392 42.059 -0.374 0.000 0.890 216 L HN 0.198 nan 8.230 nan 0.000 0.432 217 W N -1.688 119.507 121.300 -0.175 0.000 2.518 217 W HA 0.013 4.673 4.660 0.000 0.000 0.273 217 W C 2.428 178.912 176.519 -0.058 0.000 1.247 217 W CA 0.900 58.143 57.345 -0.169 0.000 1.288 217 W CB -0.411 28.860 29.460 -0.314 0.000 1.107 217 W HN -0.109 nan 8.180 nan 0.000 0.586 218 V N 0.757 120.745 119.914 0.123 0.000 2.287 218 V HA -0.351 3.769 4.120 0.001 0.000 0.248 218 V C 2.319 178.492 176.094 0.132 0.000 1.053 218 V CA 2.219 64.584 62.300 0.108 0.000 1.027 218 V CB -1.402 30.457 31.823 0.060 0.000 0.646 218 V HN 0.225 nan 8.190 nan 0.000 0.447 219 A N -0.649 122.228 122.820 0.095 0.000 1.897 219 A HA -0.087 4.233 4.320 0.001 0.000 0.215 219 A C 2.189 179.892 177.584 0.198 0.000 1.181 219 A CA 1.495 53.670 52.037 0.230 0.000 0.620 219 A CB -0.470 18.626 19.000 0.159 0.000 0.821 219 A HN 0.493 nan 8.150 nan 0.000 0.443 220 L N -0.427 120.766 121.223 -0.050 0.000 2.083 220 L HA -0.191 4.150 4.340 0.001 0.000 0.209 220 L C 2.038 178.903 176.870 -0.009 0.000 1.083 220 L CA 1.357 56.100 54.840 -0.162 0.000 0.752 220 L CB -0.638 41.099 42.059 -0.538 0.000 0.899 220 L HN 0.302 nan 8.230 nan 0.000 0.433 221 D N -0.737 119.733 120.400 0.117 0.000 2.117 221 D HA -0.237 4.403 4.640 0.001 0.000 0.197 221 D C 1.658 178.034 176.300 0.126 0.000 0.987 221 D CA 1.062 55.141 54.000 0.131 0.000 0.829 221 D CB -0.258 40.638 40.800 0.161 0.000 0.961 221 D HN 0.432 nan 8.370 nan 0.000 0.460 222 W N 1.875 123.168 121.300 -0.012 0.000 2.333 222 W HA -0.164 4.496 4.660 0.001 0.000 0.316 222 W C 1.940 178.435 176.519 -0.040 0.000 1.215 222 W CA 1.238 58.571 57.345 -0.020 0.000 1.278 222 W CB -0.751 28.698 29.460 -0.018 0.000 1.154 222 W HN -0.071 nan 8.180 nan 0.000 0.486 223 L N 0.500 121.419 121.223 -0.507 0.000 2.046 223 L HA -0.217 4.123 4.340 0.001 0.000 0.208 223 L C 2.566 179.171 176.870 -0.442 0.000 1.077 223 L CA 2.063 56.451 54.840 -0.753 0.000 0.747 223 L CB -1.079 40.636 42.059 -0.573 0.000 0.896 223 L HN 0.051 nan 8.230 nan 0.000 0.432 224 E N 0.577 120.634 120.200 -0.239 0.000 2.118 224 E HA -0.288 4.062 4.350 0.001 0.000 0.195 224 E C 1.674 178.191 176.600 -0.138 0.000 0.992 224 E CA 1.903 58.213 56.400 -0.149 0.000 0.804 224 E CB -0.062 29.607 29.700 -0.051 0.000 0.741 224 E HN 0.452 nan 8.360 nan 0.000 0.458 225 D N -0.676 119.652 120.400 -0.120 0.000 2.103 225 D HA -0.093 4.547 4.640 0.001 0.000 0.199 225 D C 2.100 178.323 176.300 -0.127 0.000 0.978 225 D CA 1.117 55.070 54.000 -0.078 0.000 0.829 225 D CB -0.114 40.685 40.800 -0.000 0.000 0.981 225 D HN 0.100 nan 8.370 nan 0.000 0.464 226 R N -0.156 120.202 120.500 -0.237 0.000 2.103 226 R HA -0.082 4.258 4.340 0.001 0.000 0.242 226 R C 1.948 178.112 176.300 -0.227 0.000 1.142 226 R CA 1.099 57.048 56.100 -0.251 0.000 0.960 226 R CB -0.272 29.740 30.300 -0.480 0.000 0.858 226 R HN 0.287 nan 8.270 nan 0.000 0.439 227 L N 0.940 121.994 121.223 -0.282 0.000 2.599 227 L HA 0.005 4.345 4.340 0.001 0.000 0.230 227 L C 2.112 178.883 176.870 -0.165 0.000 1.141 227 L CA 0.465 55.150 54.840 -0.258 0.000 0.877 227 L CB 0.044 41.880 42.059 -0.372 0.000 1.009 227 L HN 0.304 nan 8.230 nan 0.000 0.447 228 S N -1.588 114.036 115.700 -0.126 0.000 2.453 228 S HA -0.107 4.363 4.470 0.001 0.000 0.231 228 S C 1.615 176.170 174.600 -0.074 0.000 1.005 228 S CA 1.151 59.301 58.200 -0.083 0.000 0.949 228 S CB -0.331 62.835 63.200 -0.057 0.000 0.774 228 S HN 0.517 nan 8.310 nan 0.000 0.510 229 T N -1.940 112.567 114.554 -0.079 0.000 3.058 229 T HA 0.447 4.798 4.350 0.001 0.000 0.278 229 T C 0.199 174.855 174.700 -0.074 0.000 0.974 229 T CA -0.717 61.346 62.100 -0.063 0.000 0.893 229 T CB 0.171 69.013 68.868 -0.042 0.000 1.138 229 T HN 0.251 nan 8.240 nan 0.000 0.529 230 R N 0.450 120.890 120.500 -0.099 0.000 2.628 230 R HA 0.575 4.916 4.340 0.001 0.000 0.288 230 R C 0.770 176.976 176.300 -0.158 0.000 0.980 230 R CA -0.887 55.150 56.100 -0.104 0.000 0.891 230 R CB 2.058 32.308 30.300 -0.083 0.000 1.188 230 R HN -0.024 nan 8.270 nan 0.000 0.450 231 R N 1.336 121.708 120.500 -0.213 0.000 2.073 231 R HA -0.059 4.282 4.340 0.001 0.000 0.234 231 R C -0.137 175.841 176.300 -0.538 0.000 1.134 231 R CA 1.771 57.612 56.100 -0.431 0.000 0.952 231 R CB 0.142 30.085 30.300 -0.595 0.000 0.850 231 R HN 0.486 nan 8.270 nan 0.000 0.433 232 Y N -0.893 119.419 120.300 0.021 0.000 2.686 232 Y HA 0.336 4.887 4.550 0.000 0.000 0.330 232 Y C 0.473 176.378 175.900 0.009 0.000 1.082 232 Y CA -1.220 56.951 58.100 0.117 0.000 1.158 232 Y CB 0.494 39.015 38.460 0.102 0.000 1.333 232 Y HN -0.169 nan 8.280 nan 0.000 0.519 236 D N 0.475 120.811 120.400 -0.108 0.000 2.234 236 D HA 0.161 4.801 4.640 0.001 0.000 0.205 236 D C 0.300 176.441 176.300 -0.265 0.000 0.962 236 D CA 1.027 54.847 54.000 -0.299 0.000 0.855 236 D CB 0.028 40.482 40.800 -0.575 0.000 0.951 236 D HN 0.323 nan 8.370 nan 0.000 0.500 237 H N -0.945 118.272 119.070 0.246 0.000 2.797 237 H HA 0.379 4.936 4.556 0.000 0.000 0.372 237 H C 0.206 175.462 175.328 -0.121 0.000 1.168 237 H CA -0.887 55.206 56.048 0.075 0.000 1.163 237 H CB 1.195 30.986 29.762 0.049 0.000 1.778 237 H HN -0.179 nan 8.280 nan 0.000 0.551 238 I N 1.920 122.279 120.570 -0.352 0.000 2.648 238 I HA 0.056 4.227 4.170 0.001 0.000 0.284 238 I C 0.922 177.030 176.117 -0.015 0.000 1.153 238 I CA 0.513 61.580 61.300 -0.388 0.000 1.426 238 I CB 0.674 38.368 38.000 -0.510 0.000 1.381 238 I HN 0.627 nan 8.210 nan 0.000 0.571 239 T N 0.422 115.012 114.554 0.059 0.000 2.864 239 T HA 0.262 4.613 4.350 0.001 0.000 0.289 239 T C 0.601 175.400 174.700 0.166 0.000 1.082 239 T CA -0.745 61.443 62.100 0.147 0.000 1.009 239 T CB 1.698 70.671 68.868 0.176 0.000 1.234 239 T HN 0.581 nan 8.240 nan 0.000 0.526 240 E N 0.911 121.228 120.200 0.194 0.000 2.147 240 E HA -0.195 4.156 4.350 0.001 0.000 0.199 240 E C 2.191 178.894 176.600 0.172 0.000 1.005 240 E CA 2.360 58.852 56.400 0.153 0.000 0.810 240 E CB -0.908 28.861 29.700 0.115 0.000 0.736 240 E HN 0.779 nan 8.360 nan 0.000 0.460 241 A N 0.774 123.716 122.820 0.202 0.000 1.908 241 A HA -0.237 4.083 4.320 0.001 0.000 0.218 241 A C 1.915 179.638 177.584 0.232 0.000 1.181 241 A CA 1.963 54.126 52.037 0.210 0.000 0.627 241 A CB -0.659 18.464 19.000 0.204 0.000 0.818 241 A HN 0.390 nan 8.150 nan 0.000 0.445 242 D N -0.183 120.361 120.400 0.241 0.000 2.183 242 D HA -0.064 4.577 4.640 0.001 0.000 0.203 242 D C 1.820 178.308 176.300 0.312 0.000 0.969 242 D CA 1.048 55.230 54.000 0.303 0.000 0.842 242 D CB -0.247 40.684 40.800 0.217 0.000 0.957 242 D HN 0.538 nan 8.370 nan 0.000 0.484 243 I N 0.893 121.619 120.570 0.260 0.000 2.493 243 I HA -0.175 3.996 4.170 0.001 0.000 0.254 243 I C 2.313 178.552 176.117 0.203 0.000 1.160 243 I CA 0.845 62.273 61.300 0.214 0.000 1.445 243 I CB -0.021 38.031 38.000 0.087 0.000 1.086 243 I HN -0.126 nan 8.210 nan 0.000 0.433 244 R N -0.255 120.378 120.500 0.221 0.000 2.210 244 R HA -0.008 4.333 4.340 0.001 0.000 0.203 244 R C 2.045 178.496 176.300 0.251 0.000 1.010 244 R CA 0.576 56.820 56.100 0.240 0.000 1.008 244 R CB -0.055 30.403 30.300 0.264 0.000 0.923 244 R HN 0.225 nan 8.270 nan 0.000 0.469 245 L N -0.305 121.083 121.223 0.275 0.000 2.168 245 L HA -0.038 4.302 4.340 0.001 0.000 0.203 245 L C 2.045 179.088 176.870 0.289 0.000 1.078 245 L CA 1.393 56.395 54.840 0.269 0.000 0.780 245 L CB -0.675 41.554 42.059 0.284 0.000 0.939 245 L HN 0.044 nan 8.230 nan 0.000 0.451 246 Y N 1.595 122.018 120.300 0.206 0.000 2.139 246 Y HA -0.208 4.343 4.550 0.001 0.000 0.282 246 Y C -0.709 175.282 175.900 0.151 0.000 1.179 246 Y CA 2.312 60.520 58.100 0.181 0.000 1.161 246 Y CB -1.680 36.903 38.460 0.206 0.000 0.970 246 Y HN 0.245 nan 8.280 nan 0.000 0.511 247 P HA -0.123 nan 4.420 nan 0.000 0.218 247 P C 1.536 178.858 177.300 0.036 0.000 1.149 247 P CA 2.468 65.560 63.100 -0.014 0.000 0.817 247 P CB -0.084 31.639 31.700 0.037 0.000 0.785 248 T N -0.431 114.189 114.554 0.109 0.000 2.770 248 T HA -0.027 4.323 4.350 0.001 0.000 0.263 248 T C 1.746 176.622 174.700 0.294 0.000 1.039 248 T CA 0.949 63.211 62.100 0.270 0.000 1.142 248 T CB -0.872 68.118 68.868 0.203 0.000 0.868 248 T HN 0.049 nan 8.240 nan 0.000 0.435 249 L N 0.750 122.077 121.223 0.173 0.000 2.083 249 L HA -0.034 4.307 4.340 0.001 0.000 0.209 249 L C 2.600 179.595 176.870 0.209 0.000 1.083 249 L CA 0.841 55.791 54.840 0.185 0.000 0.752 249 L CB -0.538 41.626 42.059 0.175 0.000 0.899 249 L HN 0.141 nan 8.230 nan 0.000 0.433 250 V N -0.061 119.862 119.914 0.017 0.000 3.041 250 V HA -0.129 3.991 4.120 0.001 0.000 0.260 250 V C 2.156 178.350 176.094 0.166 0.000 1.105 250 V CA 1.339 63.690 62.300 0.084 0.000 1.125 250 V CB -0.404 31.179 31.823 -0.400 0.000 0.730 250 V HN 0.399 nan 8.190 nan 0.000 0.479 251 R N -1.855 118.651 120.500 0.010 0.000 2.362 251 R HA 0.151 4.491 4.340 0.001 0.000 0.227 251 R C 1.655 177.723 176.300 -0.386 0.000 0.905 251 R CA 0.272 56.211 56.100 -0.267 0.000 1.067 251 R CB -0.018 29.902 30.300 -0.633 0.000 1.078 251 R HN 0.524 nan 8.270 nan 0.000 0.516 252 F N 1.904 121.792 119.950 -0.103 0.000 2.074 252 F HA -0.139 4.389 4.527 0.001 0.000 0.293 252 F C 1.581 177.412 175.800 0.053 0.000 1.116 252 F CA 1.723 59.751 58.000 0.048 0.000 1.212 252 F CB 0.156 39.258 39.000 0.171 0.000 0.998 252 F HN -0.084 nan 8.300 nan 0.000 0.471 253 D N 0.280 120.856 120.400 0.293 0.000 2.178 253 D HA -0.111 4.529 4.640 0.001 0.000 0.202 253 D C 2.236 178.534 176.300 -0.003 0.000 0.974 253 D CA 1.310 55.367 54.000 0.096 0.000 0.841 253 D CB -0.619 40.172 40.800 -0.015 0.000 0.953 253 D HN 0.361 nan 8.370 nan 0.000 0.478 254 A N -0.130 122.697 122.820 0.011 0.000 1.968 254 A HA -0.002 4.318 4.320 0.001 0.000 0.217 254 A C 2.192 179.767 177.584 -0.015 0.000 1.169 254 A CA 1.266 53.304 52.037 0.003 0.000 0.638 254 A CB 0.112 19.154 19.000 0.071 0.000 0.812 254 A HN 0.177 nan 8.150 nan 0.000 0.446 255 V N -3.177 116.588 119.914 -0.248 0.000 3.442 255 V HA 0.042 4.162 4.120 0.001 0.000 0.205 255 V C 1.918 177.719 176.094 -0.488 0.000 1.320 255 V CA 0.300 62.327 62.300 -0.455 0.000 1.306 255 V CB -0.911 30.335 31.823 -0.962 0.000 1.267 255 V HN 0.431 nan 8.190 nan 0.000 0.538 256 Y N 1.077 121.010 120.300 -0.611 0.000 2.207 256 Y HA -0.196 4.354 4.550 0.001 0.000 0.287 256 Y C 2.632 178.209 175.900 -0.538 0.000 1.156 256 Y CA 1.565 59.263 58.100 -0.670 0.000 1.182 256 Y CB -1.163 36.880 38.460 -0.695 0.000 0.979 256 Y HN 0.407 nan 8.280 nan 0.000 0.521 257 H N -0.311 118.425 119.070 -0.557 0.000 2.319 257 H HA -0.149 4.408 4.556 0.001 0.000 0.297 257 H C 2.182 177.484 175.328 -0.044 0.000 1.097 257 H CA 1.970 57.832 56.048 -0.309 0.000 1.285 257 H CB -0.346 29.341 29.762 -0.125 0.000 1.368 257 H HN 0.421 nan 8.280 nan 0.000 0.495 258 G N -1.772 107.107 108.800 0.132 0.000 2.692 258 G HA2 -0.165 3.796 3.960 0.001 0.000 0.209 258 G HA3 -0.165 3.796 3.960 0.001 0.000 0.209 258 G C 1.631 176.610 174.900 0.132 0.000 1.166 258 G CA 0.490 45.691 45.100 0.168 0.000 0.844 258 G HN 0.480 nan 8.290 nan 0.000 0.596 259 H N -0.150 118.892 119.070 -0.046 0.000 2.387 259 H HA 0.034 4.591 4.556 0.001 0.000 0.299 259 H C 1.214 176.564 175.328 0.037 0.000 1.099 259 H CA 1.203 57.145 56.048 -0.176 0.000 1.315 259 H CB -0.104 29.195 29.762 -0.772 0.000 1.380 259 H HN 0.258 nan 8.280 nan 0.000 0.513 260 F N 0.690 120.505 119.950 -0.225 0.000 2.641 260 F HA 0.275 4.802 4.527 0.001 0.000 0.302 260 F C 0.679 176.407 175.800 -0.121 0.000 1.098 260 F CA -0.141 57.685 58.000 -0.290 0.000 1.318 260 F CB -0.211 38.600 39.000 -0.316 0.000 1.035 260 F HN 0.069 nan 8.300 nan 0.000 0.551 261 K N -1.668 118.791 120.400 0.099 0.000 3.088 261 K HA -0.258 4.062 4.320 0.001 0.000 0.273 261 K C 0.963 177.721 176.600 0.263 0.000 1.111 261 K CA 0.635 56.993 56.287 0.119 0.000 0.803 261 K CB -2.225 30.310 32.500 0.059 0.000 1.226 261 K HN 0.331 nan 8.250 nan 0.000 0.485 262 C N 0.012 119.410 119.300 0.164 0.000 2.562 262 C HA 0.041 4.502 4.460 0.001 0.000 0.266 262 C C 1.899 177.178 174.990 0.482 0.000 1.382 262 C CA 0.324 59.530 59.018 0.313 0.000 1.742 262 C CB -0.668 27.129 27.740 0.096 0.000 1.812 262 C HN 0.654 nan 8.230 nan 0.000 0.559 263 G N 0.801 109.617 108.800 0.026 0.000 2.909 263 G HA2 0.026 3.986 3.960 0.001 0.000 0.269 263 G HA3 0.026 3.986 3.960 0.001 0.000 0.269 263 G C 1.234 176.143 174.900 0.015 0.000 0.726 263 G CA -0.181 44.749 45.100 -0.284 0.000 2.082 263 G HN 0.622 nan 8.290 nan 0.000 0.588 264 R N 0.645 121.156 120.500 0.018 0.000 2.083 264 R HA -0.090 4.250 4.340 0.001 0.000 0.237 264 R C 0.201 176.310 176.300 -0.318 0.000 1.137 264 R CA 1.425 57.254 56.100 -0.451 0.000 0.951 264 R CB 0.024 29.316 30.300 -1.680 0.000 0.851 264 R HN 0.560 nan 8.270 nan 0.000 0.434 265 N N -1.290 117.295 118.700 -0.191 0.000 2.494 265 N HA 0.200 4.940 4.740 0.001 0.000 0.270 265 N C -1.753 174.018 175.510 0.436 0.000 1.285 265 N CA -0.757 52.336 53.050 0.072 0.000 0.812 265 N CB 2.188 40.642 38.487 -0.055 0.000 1.557 265 N HN -0.109 nan 8.380 nan 0.000 0.487 266 K N 0.959 121.512 120.400 0.254 0.000 2.202 266 K HA 0.296 4.617 4.320 0.001 0.000 0.264 266 K C 0.889 177.521 176.600 0.054 0.000 1.010 266 K CA -0.542 55.831 56.287 0.144 0.000 0.940 266 K CB 0.757 33.138 32.500 -0.199 0.000 0.983 266 K HN 0.407 nan 8.250 nan 0.000 0.475 267 I N 1.786 122.359 120.570 0.004 0.000 2.335 267 I HA -0.259 3.911 4.170 0.001 0.000 0.251 267 I C 2.410 178.341 176.117 -0.311 0.000 1.129 267 I CA 1.778 63.011 61.300 -0.112 0.000 1.402 267 I CB -1.770 36.196 38.000 -0.056 0.000 1.069 267 I HN 0.817 nan 8.210 nan 0.000 0.424 268 T N -1.537 112.585 114.554 -0.720 0.000 2.897 268 T HA -0.125 4.225 4.350 0.001 0.000 0.271 268 T C 0.841 175.211 174.700 -0.550 0.000 1.084 268 T CA 0.699 62.054 62.100 -1.242 0.000 1.123 268 T CB -0.328 67.831 68.868 -1.182 0.000 0.865 268 T HN 0.441 nan 8.240 nan 0.000 0.496 272 N N 0.479 119.204 118.700 0.041 0.000 2.142 272 N HA -0.006 4.735 4.740 0.001 0.000 0.186 272 N C 1.774 177.308 175.510 0.040 0.000 1.023 272 N CA 1.160 54.214 53.050 0.006 0.000 0.852 272 N CB -0.179 38.275 38.487 -0.056 0.000 0.998 272 N HN 0.218 nan 8.380 nan 0.000 0.424 273 L N -0.216 121.035 121.223 0.048 0.000 2.083 273 L HA -0.120 4.220 4.340 0.001 0.000 0.209 273 L C 2.425 179.447 176.870 0.254 0.000 1.083 273 L CA 0.974 55.873 54.840 0.098 0.000 0.752 273 L CB -0.282 41.792 42.059 0.026 0.000 0.899 273 L HN 0.384 nan 8.230 nan 0.000 0.433 274 W N 0.717 122.012 121.300 -0.008 0.000 2.409 274 W HA -0.132 4.528 4.660 0.001 0.000 0.299 274 W C 2.048 178.557 176.519 -0.018 0.000 1.203 274 W CA 0.992 58.313 57.345 -0.041 0.000 1.298 274 W CB -0.099 29.313 29.460 -0.080 0.000 1.127 274 W HN 0.175 nan 8.180 nan 0.000 0.528 275 G N 0.040 108.831 108.800 -0.015 0.000 2.459 275 G HA2 -0.424 3.536 3.960 0.001 0.000 0.217 275 G HA3 -0.424 3.536 3.960 0.001 0.000 0.217 275 G C 1.233 176.061 174.900 -0.119 0.000 1.183 275 G CA 1.311 46.335 45.100 -0.127 0.000 0.776 275 G HN 0.467 nan 8.290 nan 0.000 0.552 276 Y N 0.812 121.025 120.300 -0.145 0.000 2.128 276 Y HA -0.127 4.424 4.550 0.001 0.000 0.284 276 Y C 2.464 178.322 175.900 -0.070 0.000 1.154 276 Y CA 1.784 59.803 58.100 -0.135 0.000 1.149 276 Y CB -0.338 38.075 38.460 -0.080 0.000 0.976 276 Y HN 0.146 nan 8.280 nan 0.000 0.505 277 L N 0.928 122.186 121.223 0.059 0.000 2.046 277 L HA -0.151 4.190 4.340 0.001 0.000 0.208 277 L C 2.324 179.220 176.870 0.043 0.000 1.077 277 L CA 1.735 56.634 54.840 0.098 0.000 0.747 277 L CB -0.734 41.504 42.059 0.298 0.000 0.896 277 L HN 0.165 nan 8.230 nan 0.000 0.432 278 R N -0.604 119.753 120.500 -0.238 0.000 2.075 278 R HA -0.149 4.191 4.340 0.001 0.000 0.232 278 R C 2.047 178.243 176.300 -0.173 0.000 1.126 278 R CA 1.242 57.195 56.100 -0.245 0.000 0.963 278 R CB -0.561 29.399 30.300 -0.566 0.000 0.858 278 R HN 0.441 nan 8.270 nan 0.000 0.435 279 D N 1.058 121.167 120.400 -0.485 0.000 2.092 279 D HA -0.161 4.479 4.640 0.001 0.000 0.193 279 D C 1.883 177.918 176.300 -0.443 0.000 0.994 279 D CA 1.342 54.867 54.000 -0.790 0.000 0.828 279 D CB -0.079 40.200 40.800 -0.868 0.000 0.963 279 D HN 0.103 nan 8.370 nan 0.000 0.450 280 L N -0.590 120.346 121.223 -0.478 0.000 1.989 280 L HA -0.163 4.177 4.340 0.001 0.000 0.211 280 L C 2.584 179.142 176.870 -0.521 0.000 1.071 280 L CA 1.208 55.573 54.840 -0.792 0.000 0.749 280 L CB -0.666 40.861 42.059 -0.886 0.000 0.890 280 L HN 0.064 nan 8.230 nan 0.000 0.431 281 F N 1.024 120.920 119.950 -0.090 0.000 2.120 281 F HA -0.291 4.237 4.527 0.000 0.000 0.300 281 F C 2.430 178.289 175.800 0.099 0.000 1.095 281 F CA 1.718 59.835 58.000 0.195 0.000 1.249 281 F CB -0.150 39.123 39.000 0.456 0.000 0.995 281 F HN 0.109 nan 8.300 nan 0.000 0.480 282 Q N -0.290 119.620 119.800 0.183 0.000 2.415 282 Q HA 0.060 4.401 4.340 0.001 0.000 0.206 282 Q C -0.003 176.005 176.000 0.014 0.000 0.946 282 Q CA 0.276 56.164 55.803 0.141 0.000 0.951 282 Q CB 0.020 28.880 28.738 0.204 0.000 1.026 282 Q HN 0.200 nan 8.270 nan 0.000 0.510 283 T N 2.566 117.066 114.554 -0.091 0.000 2.845 283 T HA 0.263 4.614 4.350 0.001 0.000 0.288 283 T C -2.429 172.332 174.700 0.101 0.000 0.980 283 T CA -1.630 60.445 62.100 -0.041 0.000 1.071 283 T CB 1.115 69.832 68.868 -0.251 0.000 0.941 283 T HN -0.087 nan 8.240 nan 0.000 0.487 284 P HA 0.183 nan 4.420 nan 0.000 0.264 284 P C 1.103 178.473 177.300 0.117 0.000 1.183 284 P CA 0.942 64.107 63.100 0.108 0.000 0.763 284 P CB 0.262 32.027 31.700 0.108 0.000 0.807 285 G N 0.930 109.707 108.800 -0.038 0.000 2.317 285 G HA2 -0.323 3.637 3.960 0.001 0.000 0.227 285 G HA3 -0.323 3.637 3.960 0.001 0.000 0.227 285 G C 0.662 175.336 174.900 -0.376 0.000 1.042 285 G CA -0.020 44.952 45.100 -0.214 0.000 0.623 285 G HN 0.435 nan 8.290 nan 0.000 0.509 286 F N 0.755 120.518 119.950 -0.311 0.000 2.304 286 F HA 0.404 4.931 4.527 0.001 0.000 0.267 286 F C 2.878 178.449 175.800 -0.382 0.000 1.062 286 F CA 1.601 59.293 58.000 -0.514 0.000 1.112 286 F CB -0.906 37.595 39.000 -0.832 0.000 1.118 286 F HN 0.180 nan 8.300 nan 0.000 0.575 287 G N 0.239 108.779 108.800 -0.434 0.000 2.442 287 G HA2 -0.292 3.668 3.960 0.001 0.000 0.219 287 G HA3 -0.292 3.668 3.960 0.001 0.000 0.219 287 G C 0.997 175.640 174.900 -0.427 0.000 1.141 287 G CA 1.378 45.840 45.100 -1.064 0.000 0.763 287 G HN 0.478 nan 8.290 nan 0.000 0.554 288 D N 0.253 120.509 120.400 -0.240 0.000 2.363 288 D HA -0.040 4.601 4.640 0.001 0.000 0.226 288 D C 1.725 177.965 176.300 -0.100 0.000 1.020 288 D CA 1.259 55.182 54.000 -0.128 0.000 0.892 288 D CB -0.609 40.139 40.800 -0.087 0.000 0.900 288 D HN 0.390 nan 8.370 nan 0.000 0.531 289 T N -4.496 110.011 114.554 -0.079 0.000 3.145 289 T HA 0.209 4.559 4.350 0.001 0.000 0.281 289 T C 0.233 174.875 174.700 -0.097 0.000 1.003 289 T CA -0.508 61.560 62.100 -0.054 0.000 0.901 289 T CB -0.184 68.689 68.868 0.009 0.000 1.112 289 T HN -0.106 nan 8.240 nan 0.000 0.535 290 T N 3.003 117.493 114.554 -0.106 0.000 2.770 290 T HA 0.385 4.735 4.350 0.001 0.000 0.297 290 T C -1.166 173.311 174.700 -0.372 0.000 0.997 290 T CA -0.528 61.426 62.100 -0.244 0.000 0.949 290 T CB 1.243 70.019 68.868 -0.153 0.000 0.941 290 T HN 0.185 nan 8.240 nan 0.000 0.457 291 D N 3.010 123.186 120.400 -0.372 0.000 2.472 291 D HA 0.224 4.864 4.640 0.001 0.000 0.234 291 D C 0.352 176.524 176.300 -0.213 0.000 1.088 291 D CA -0.744 53.113 54.000 -0.238 0.000 0.882 291 D CB 0.373 41.083 40.800 -0.150 0.000 1.037 291 D HN 0.297 nan 8.370 nan 0.000 0.520 292 F N 1.235 121.168 119.950 -0.028 0.000 2.216 292 F HA -0.126 4.402 4.527 0.000 0.000 0.300 292 F C 2.509 178.300 175.800 -0.015 0.000 1.085 292 F CA 0.875 58.859 58.000 -0.025 0.000 1.326 292 F CB -0.347 38.638 39.000 -0.025 0.000 1.027 292 F HN 0.306 nan 8.300 nan 0.000 0.497 293 T N -0.651 113.989 114.554 0.144 0.000 2.737 293 T HA -0.151 4.199 4.350 0.001 0.000 0.265 293 T C 1.826 176.560 174.700 0.057 0.000 1.038 293 T CA 1.461 63.609 62.100 0.081 0.000 1.144 293 T CB -0.224 68.671 68.868 0.044 0.000 0.866 293 T HN 0.311 nan 8.240 nan 0.000 0.434 294 E N 0.454 120.668 120.200 0.022 0.000 2.106 294 E HA -0.025 4.326 4.350 0.001 0.000 0.192 294 E C 2.194 178.824 176.600 0.049 0.000 0.984 294 E CA 0.676 57.083 56.400 0.012 0.000 0.806 294 E CB -0.235 29.443 29.700 -0.037 0.000 0.750 294 E HN 0.464 nan 8.360 nan 0.000 0.458 295 I N 1.379 121.977 120.570 0.048 0.000 2.127 295 I HA -0.338 3.833 4.170 0.001 0.000 0.241 295 I C 2.336 178.588 176.117 0.225 0.000 1.075 295 I CA 1.491 62.866 61.300 0.125 0.000 1.334 295 I CB -0.157 37.880 38.000 0.062 0.000 1.040 295 I HN 0.019 nan 8.210 nan 0.000 0.405 296 K N 0.128 120.632 120.400 0.173 0.000 2.057 296 K HA -0.192 4.128 4.320 0.001 0.000 0.206 296 K C 2.184 178.906 176.600 0.203 0.000 1.050 296 K CA 1.287 57.701 56.287 0.211 0.000 0.935 296 K CB -0.164 32.425 32.500 0.147 0.000 0.715 296 K HN 0.375 nan 8.250 nan 0.000 0.439 297 Q N -0.391 119.483 119.800 0.123 0.000 2.050 297 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 297 Q C 2.116 178.147 176.000 0.051 0.000 0.980 297 Q CA 1.756 57.606 55.803 0.079 0.000 0.840 297 Q CB -0.240 28.529 28.738 0.053 0.000 0.898 297 Q HN 0.425 nan 8.270 nan 0.000 0.424 298 H N -0.314 118.734 119.070 -0.036 0.000 2.267 298 H HA -0.206 4.350 4.556 0.001 0.000 0.297 298 H C 1.526 176.690 175.328 -0.274 0.000 1.080 298 H CA 2.110 58.069 56.048 -0.149 0.000 1.278 298 H CB -0.336 29.292 29.762 -0.223 0.000 1.365 298 H HN 0.263 nan 8.280 nan 0.000 0.489 299 Y N -1.172 118.885 120.300 -0.405 0.000 2.163 299 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 299 Y C 2.329 177.723 175.900 -0.843 0.000 1.136 299 Y CA 1.617 59.262 58.100 -0.759 0.000 1.147 299 Y CB -0.550 37.506 38.460 -0.674 0.000 0.987 299 Y HN 0.259 nan 8.280 nan 0.000 0.509 300 Y N -0.827 119.237 120.300 -0.392 0.000 2.314 300 Y HA -0.130 4.420 4.550 0.001 0.000 0.293 300 Y C 2.132 177.949 175.900 -0.138 0.000 1.129 300 Y CA 1.118 59.024 58.100 -0.324 0.000 1.201 300 Y CB -0.303 38.032 38.460 -0.208 0.000 0.999 300 Y HN 0.085 nan 8.280 nan 0.000 0.541 301 I N -1.634 118.931 120.570 -0.009 0.000 2.494 301 I HA -0.165 4.006 4.170 0.001 0.000 0.250 301 I C 1.957 178.053 176.117 -0.036 0.000 1.112 301 I CA 1.143 62.443 61.300 -0.000 0.000 1.438 301 I CB -0.479 37.523 38.000 0.003 0.000 1.111 301 I HN 0.050 nan 8.210 nan 0.000 0.431 302 T N -0.894 113.548 114.554 -0.187 0.000 2.857 302 T HA -0.126 4.224 4.350 0.001 0.000 0.266 302 T C 0.782 175.522 174.700 0.066 0.000 1.048 302 T CA 1.065 63.081 62.100 -0.141 0.000 1.139 302 T CB -0.453 68.189 68.868 -0.376 0.000 0.874 302 T HN 0.409 nan 8.240 nan 0.000 0.455 303 H N 0.922 120.060 119.070 0.113 0.000 2.799 303 H HA 0.509 5.065 4.556 0.001 0.000 0.225 303 H C 1.467 176.938 175.328 0.238 0.000 1.904 303 H CA -0.632 55.574 56.048 0.264 0.000 1.344 303 H CB 0.100 30.178 29.762 0.526 0.000 1.744 303 H HN 0.270 nan 8.280 nan 0.000 0.542 304 A N 1.682 124.658 122.820 0.261 0.000 2.019 304 A HA -0.207 4.113 4.320 0.001 0.000 0.219 304 A C 2.173 179.859 177.584 0.170 0.000 1.164 304 A CA 1.333 53.480 52.037 0.182 0.000 0.644 304 A CB -0.040 19.034 19.000 0.123 0.000 0.805 304 A HN 0.534 nan 8.150 nan 0.000 0.449 305 E N -0.239 120.066 120.200 0.176 0.000 2.153 305 E HA -0.090 4.260 4.350 0.001 0.000 0.194 305 E C 1.668 178.354 176.600 0.143 0.000 0.988 305 E CA 1.174 57.656 56.400 0.135 0.000 0.811 305 E CB -0.156 29.612 29.700 0.113 0.000 0.746 305 E HN 0.716 nan 8.360 nan 0.000 0.466 306 I N -0.410 120.280 120.570 0.200 0.000 2.585 306 I HA -0.038 4.132 4.170 0.001 0.000 0.254 306 I C 0.760 176.972 176.117 0.160 0.000 1.129 306 I CA 0.368 61.752 61.300 0.140 0.000 1.455 306 I CB 0.234 38.280 38.000 0.076 0.000 1.111 306 I HN -0.007 nan 8.210 nan 0.000 0.433 307 N N 1.056 119.901 118.700 0.242 0.000 2.791 307 N HA 0.182 4.923 4.740 0.001 0.000 0.265 307 N C -1.871 173.749 175.510 0.183 0.000 1.580 307 N CA -1.897 51.300 53.050 0.244 0.000 0.809 307 N CB 0.788 39.501 38.487 0.378 0.000 1.178 307 N HN -0.098 nan 8.380 nan 0.000 0.499 308 P HA -0.115 nan 4.420 nan 0.000 0.222 308 P C 1.057 178.409 177.300 0.087 0.000 1.147 308 P CA 1.150 64.311 63.100 0.102 0.000 0.790 308 P CB 0.014 31.761 31.700 0.078 0.000 0.780 309 T N -3.060 111.546 114.554 0.087 0.000 3.007 309 T HA -0.051 4.299 4.350 0.001 0.000 0.270 309 T C 1.291 176.032 174.700 0.069 0.000 1.107 309 T CA 0.314 62.455 62.100 0.067 0.000 1.118 309 T CB -0.871 68.031 68.868 0.058 0.000 0.889 309 T HN 0.085 nan 8.240 nan 0.000 0.506 310 R N -0.227 120.330 120.500 0.096 0.000 3.946 310 R HA -0.122 4.218 4.340 0.001 0.000 0.329 310 R C -0.484 175.858 176.300 0.070 0.000 1.209 310 R CA 0.697 56.853 56.100 0.092 0.000 0.909 310 R CB -2.479 27.860 30.300 0.065 0.000 1.355 310 R HN 0.528 nan 8.270 nan 0.000 0.539 311 I N 1.158 121.763 120.570 0.058 0.000 2.529 311 I HA 0.074 4.244 4.170 0.001 0.000 0.284 311 I C 0.852 176.927 176.117 -0.070 0.000 1.082 311 I CA -0.239 61.060 61.300 -0.003 0.000 1.406 311 I CB 1.144 39.136 38.000 -0.013 0.000 1.405 311 I HN -0.210 nan 8.210 nan 0.000 0.548 312 V N 7.969 127.803 119.914 -0.133 0.000 2.364 312 V HA 0.252 4.373 4.120 0.001 0.000 0.272 312 V C -1.964 173.916 176.094 -0.357 0.000 1.036 312 V CA -1.661 60.456 62.300 -0.304 0.000 0.880 312 V CB 0.686 32.419 31.823 -0.151 0.000 0.991 312 V HN 0.619 nan 8.190 nan 0.000 0.460 313 P HA 0.123 nan 4.420 nan 0.000 0.268 313 P C 1.007 178.167 177.300 -0.234 0.000 1.205 313 P CA -0.084 62.804 63.100 -0.354 0.000 0.771 313 P CB 0.864 32.323 31.700 -0.403 0.000 0.858 314 V N 1.872 121.700 119.914 -0.144 0.000 2.427 314 V HA -0.079 4.042 4.120 0.001 0.000 0.248 314 V C 1.598 177.637 176.094 -0.092 0.000 1.051 314 V CA 2.208 64.449 62.300 -0.098 0.000 1.048 314 V CB -1.258 30.524 31.823 -0.068 0.000 0.666 314 V HN 0.789 nan 8.190 nan 0.000 0.456 315 G N 0.665 109.406 108.800 -0.098 0.000 2.588 315 G HA2 0.434 4.394 3.960 0.001 0.000 0.281 315 G HA3 0.434 4.394 3.960 0.001 0.000 0.281 315 G C -2.457 172.389 174.900 -0.092 0.000 1.236 315 G CA -0.745 44.304 45.100 -0.085 0.000 0.969 315 G HN 0.286 nan 8.290 nan 0.000 0.504 316 P HA 0.175 nan 4.420 nan 0.000 0.278 316 P C -0.790 176.463 177.300 -0.078 0.000 1.258 316 P CA -0.512 62.533 63.100 -0.092 0.000 0.811 316 P CB 1.040 32.669 31.700 -0.119 0.000 1.063 317 D N 0.605 120.962 120.400 -0.073 0.000 2.434 317 D HA -0.009 4.631 4.640 0.001 0.000 0.252 317 D C 0.660 176.936 176.300 -0.041 0.000 1.185 317 D CA 0.355 54.329 54.000 -0.044 0.000 0.886 317 D CB -0.081 40.692 40.800 -0.044 0.000 1.148 317 D HN 0.207 nan 8.370 nan 0.000 0.483 318 L N 2.947 124.175 121.223 0.008 0.000 2.607 318 L HA 0.012 4.353 4.340 0.001 0.000 0.228 318 L C 2.210 179.133 176.870 0.087 0.000 1.123 318 L CA 0.132 55.010 54.840 0.063 0.000 0.890 318 L CB -0.178 41.834 42.059 -0.079 0.000 1.103 318 L HN 0.425 nan 8.230 nan 0.000 0.468 319 S N -0.283 115.439 115.700 0.037 0.000 2.442 319 S HA -0.125 4.345 4.470 0.001 0.000 0.236 319 S C 2.076 176.502 174.600 -0.291 0.000 1.007 319 S CA 0.947 59.075 58.200 -0.120 0.000 0.965 319 S CB -0.697 62.520 63.200 0.029 0.000 0.773 319 S HN 0.442 nan 8.310 nan 0.000 0.504 320 G N 0.476 109.204 108.800 -0.121 0.000 2.479 320 G HA2 -0.121 3.839 3.960 0.001 0.000 0.220 320 G HA3 -0.121 3.839 3.960 0.001 0.000 0.220 320 G C 0.962 175.739 174.900 -0.205 0.000 1.115 320 G CA 0.579 45.675 45.100 -0.006 0.000 0.757 320 G HN 0.562 nan 8.290 nan 0.000 0.560 321 F N 1.314 121.018 119.950 -0.410 0.000 2.333 321 F HA 0.080 4.607 4.527 0.000 0.000 0.300 321 F C 2.733 178.162 175.800 -0.619 0.000 1.083 321 F CA 0.976 58.590 58.000 -0.643 0.000 1.395 321 F CB 0.176 38.576 39.000 -1.000 0.000 1.056 321 F HN 0.240 nan 8.300 nan 0.000 0.529 322 A N -0.788 121.724 122.820 -0.513 0.000 2.275 322 A HA 0.106 4.426 4.320 0.001 0.000 0.212 322 A C 1.087 178.595 177.584 -0.127 0.000 1.201 322 A CA 0.455 52.356 52.037 -0.226 0.000 0.843 322 A CB -1.059 17.793 19.000 -0.245 0.000 0.873 322 A HN 0.229 nan 8.150 nan 0.000 0.492 323 T N -1.070 113.370 114.554 -0.190 0.000 2.899 323 T HA 0.459 4.809 4.350 0.001 0.000 0.295 323 T C -2.879 171.735 174.700 -0.145 0.000 1.033 323 T CA -1.811 60.204 62.100 -0.142 0.000 1.084 323 T CB 0.559 69.350 68.868 -0.128 0.000 0.979 323 T HN -0.007 nan 8.240 nan 0.000 0.532 324 P HA 0.145 nan 4.420 nan 0.000 0.263 324 P C 0.195 177.354 177.300 -0.235 0.000 1.195 324 P CA -0.083 62.900 63.100 -0.195 0.000 0.762 324 P CB 0.195 31.793 31.700 -0.171 0.000 0.799 325 H N 1.387 120.355 119.070 -0.171 0.000 2.520 325 H HA 0.230 4.786 4.556 0.001 0.000 0.279 325 H C 1.460 176.695 175.328 -0.155 0.000 0.990 325 H CA 0.520 56.436 56.048 -0.220 0.000 1.288 325 H CB -0.546 29.073 29.762 -0.239 0.000 1.446 325 H HN 0.521 nan 8.280 nan 0.000 0.538 326 G N 0.952 109.523 108.800 -0.381 0.000 2.168 326 G HA2 -0.371 3.589 3.960 0.001 0.000 0.263 326 G HA3 -0.371 3.589 3.960 0.001 0.000 0.263 326 G C 1.308 176.196 174.900 -0.021 0.000 0.977 326 G CA 0.505 45.502 45.100 -0.173 0.000 0.659 326 G HN 0.399 nan 8.290 nan 0.000 0.533 327 R N 0.769 121.403 120.500 0.223 0.000 2.280 327 R HA -0.012 4.328 4.340 0.001 0.000 0.207 327 R C 2.324 178.625 176.300 0.001 0.000 1.043 327 R CA 1.264 57.418 56.100 0.089 0.000 1.006 327 R CB -0.252 30.049 30.300 0.002 0.000 0.885 327 R HN 0.811 nan 8.270 nan 0.000 0.467 328 E N 1.915 122.136 120.200 0.036 0.000 2.409 328 E HA -0.210 4.140 4.350 0.001 0.000 0.198 328 E C 1.353 177.933 176.600 -0.033 0.000 1.024 328 E CA 0.944 57.340 56.400 -0.006 0.000 0.861 328 E CB -0.236 29.465 29.700 0.001 0.000 0.788 328 E HN 0.444 nan 8.360 nan 0.000 0.521 329 K N 1.262 121.639 120.400 -0.040 0.000 2.218 329 K HA -0.126 4.194 4.320 0.001 0.000 0.205 329 K C 1.955 178.527 176.600 -0.047 0.000 1.046 329 K CA 1.369 57.631 56.287 -0.041 0.000 0.933 329 K CB -0.424 32.052 32.500 -0.040 0.000 0.728 329 K HN 0.200 nan 8.250 nan 0.000 0.454 330 L N 0.963 122.147 121.223 -0.065 0.000 2.591 330 L HA 0.165 4.506 4.340 0.001 0.000 0.228 330 L C 0.998 177.821 176.870 -0.077 0.000 1.133 330 L CA 0.218 55.010 54.840 -0.079 0.000 0.880 330 L CB -0.396 41.595 42.059 -0.114 0.000 1.033 330 L HN 0.627 nan 8.230 nan 0.000 0.450 331 G N -0.370 108.394 108.800 -0.059 0.000 2.632 331 G HA2 0.097 4.057 3.960 0.001 0.000 0.224 331 G HA3 0.097 4.057 3.960 0.001 0.000 0.224 331 G C 0.315 175.181 174.900 -0.056 0.000 1.341 331 G CA -0.470 44.603 45.100 -0.046 0.000 0.880 331 G HN 0.757 nan 8.290 nan 0.000 0.566 332 G N -1.792 106.983 108.800 -0.043 0.000 2.645 332 G HA2 0.409 4.369 3.960 0.001 0.000 0.246 332 G HA3 0.409 4.369 3.960 0.001 0.000 0.246 332 G C 0.473 175.424 174.900 0.085 0.000 1.322 332 G CA 1.465 46.541 45.100 -0.040 0.000 0.898 332 G HN 3.176 nan 8.290 nan 0.000 0.573 333 S N -2.285 113.540 115.700 0.208 0.000 2.622 333 S HA 0.655 5.125 4.470 0.001 0.000 0.275 333 S C -2.291 172.463 174.600 0.257 0.000 1.112 333 S CA -0.052 58.282 58.200 0.225 0.000 0.837 333 S CB 1.839 65.156 63.200 0.195 0.000 1.082 333 S HN 0.575 nan 8.310 nan 0.000 0.456 334 P HA 0.143 nan 4.420 nan 0.000 0.217 334 P C -0.293 176.553 177.300 -0.756 0.000 1.150 334 P CA 1.318 64.013 63.100 -0.675 0.000 0.832 334 P CB -0.130 30.879 31.700 -1.152 0.000 0.787 335 F N -1.392 118.576 119.950 0.029 0.000 2.561 335 F HA 0.639 5.166 4.527 0.000 0.000 0.321 335 F C 0.788 176.417 175.800 -0.284 0.000 1.065 335 F CA -2.043 55.895 58.000 -0.104 0.000 0.934 335 F CB 0.228 39.183 39.000 -0.075 0.000 1.215 335 F HN -0.207 nan 8.300 nan 0.000 0.471 336 A N 0.536 123.142 122.820 -0.357 0.000 2.366 336 A HA 0.192 4.512 4.320 0.001 0.000 0.250 336 A C 0.277 177.784 177.584 -0.129 0.000 1.099 336 A CA -0.444 51.271 52.037 -0.536 0.000 0.794 336 A CB 0.001 18.767 19.000 -0.390 0.000 1.056 336 A HN 0.819 nan 8.150 nan 0.000 0.499 337 E N -0.500 119.660 120.200 -0.067 0.000 2.465 337 E HA 0.282 4.632 4.350 0.001 0.000 0.260 337 E C 1.220 177.819 176.600 -0.003 0.000 0.980 337 E CA 1.124 57.526 56.400 0.004 0.000 0.927 337 E CB -0.023 29.694 29.700 0.028 0.000 0.934 337 E HN 1.397 nan 8.360 nan 0.000 0.459 338 G N 2.775 111.580 108.800 0.008 0.000 2.199 338 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 338 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 338 G C 0.254 175.145 174.900 -0.015 0.000 0.982 338 G CA 0.153 45.252 45.100 -0.000 0.000 0.632 338 G HN 0.524 nan 8.290 nan 0.000 0.529 339 V N 2.570 122.472 119.914 -0.020 0.000 2.614 339 V HA 0.515 4.635 4.120 0.001 0.000 0.291 339 V C 1.317 177.357 176.094 -0.090 0.000 1.049 339 V CA 0.492 62.751 62.300 -0.067 0.000 1.038 339 V CB 1.257 33.032 31.823 -0.081 0.000 0.980 339 V HN 0.699 nan 8.190 nan 0.000 0.481 340 T N 3.931 118.406 114.554 -0.131 0.000 2.913 340 T HA 0.669 5.020 4.350 0.001 0.000 0.287 340 T C -0.330 174.235 174.700 -0.225 0.000 1.008 340 T CA -0.725 61.300 62.100 -0.126 0.000 1.067 340 T CB 0.924 69.737 68.868 -0.092 0.000 0.996 340 T HN 0.326 nan 8.240 nan 0.000 0.513 341 L N 1.858 122.987 121.223 -0.156 0.000 2.421 341 L HA 0.438 4.778 4.340 0.001 0.000 0.263 341 L C -2.044 174.736 176.870 -0.150 0.000 1.122 341 L CA -2.520 52.216 54.840 -0.174 0.000 0.804 341 L CB 0.524 42.556 42.059 -0.045 0.000 1.150 341 L HN 0.469 nan 8.230 nan 0.000 0.457 342 P HA 0.042 nan 4.420 nan 0.000 0.267 342 P C -0.034 177.220 177.300 -0.077 0.000 1.200 342 P CA -0.087 62.941 63.100 -0.120 0.000 0.772 342 P CB 0.528 32.162 31.700 -0.111 0.000 0.855 343 G N 3.077 111.836 108.800 -0.070 0.000 2.653 343 G HA2 0.324 4.285 3.960 0.001 0.000 0.265 343 G HA3 0.324 4.285 3.960 0.001 0.000 0.265 343 G C -2.314 172.558 174.900 -0.046 0.000 1.237 343 G CA -0.946 44.124 45.100 -0.049 0.000 0.946 343 G HN 0.348 nan 8.290 nan 0.000 0.522 344 P HA 0.067 nan 4.420 nan 0.000 0.265 344 P C 0.224 177.499 177.300 -0.042 0.000 1.193 344 P CA -0.097 62.983 63.100 -0.033 0.000 0.765 344 P CB 0.585 32.270 31.700 -0.025 0.000 0.823 345 I N 5.115 125.659 120.570 -0.044 0.000 2.683 345 I HA 0.057 4.227 4.170 0.001 0.000 0.286 345 I C -1.838 174.250 176.117 -0.049 0.000 1.175 345 I CA -1.768 59.500 61.300 -0.053 0.000 1.429 345 I CB 0.551 38.519 38.000 -0.054 0.000 1.371 345 I HN 0.297 nan 8.210 nan 0.000 0.569 346 P HA 0.124 nan 4.420 nan 0.000 0.272 346 P C -1.020 176.254 177.300 -0.044 0.000 1.223 346 P CA -0.399 62.672 63.100 -0.049 0.000 0.784 346 P CB 0.572 32.238 31.700 -0.057 0.000 0.923 347 A N 2.112 124.909 122.820 -0.037 0.000 2.567 347 A HA 0.392 4.713 4.320 0.001 0.000 0.240 347 A C 1.549 179.111 177.584 -0.036 0.000 1.053 347 A CA 0.896 52.913 52.037 -0.033 0.000 0.755 347 A CB -1.428 17.555 19.000 -0.028 0.000 0.978 347 A HN 0.896 nan 8.150 nan 0.000 0.507 348 G N 1.571 110.349 108.800 -0.036 0.000 2.241 348 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 348 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 348 G C 0.504 175.377 174.900 -0.045 0.000 0.998 348 G CA 0.619 45.696 45.100 -0.037 0.000 0.621 348 G HN 0.771 nan 8.290 nan 0.000 0.519 349 E N 0.963 121.133 120.200 -0.050 0.000 2.481 349 E HA 0.100 4.450 4.350 0.001 0.000 0.198 349 E C 0.943 177.506 176.600 -0.061 0.000 1.027 349 E CA 0.157 56.522 56.400 -0.059 0.000 0.900 349 E CB 0.270 29.931 29.700 -0.065 0.000 0.993 349 E HN 0.782 nan 8.360 nan 0.000 0.482 350 E N 1.223 121.390 120.200 -0.053 0.000 2.392 350 E HA 0.063 4.413 4.350 0.001 0.000 0.259 350 E C 0.182 176.747 176.600 -0.058 0.000 1.108 350 E CA -0.277 56.091 56.400 -0.053 0.000 0.916 350 E CB 1.181 30.856 29.700 -0.042 0.000 0.989 350 E HN -0.260 nan 8.360 nan 0.000 0.432 351 V N 3.374 123.251 119.914 -0.062 0.000 2.540 351 V HA -0.088 4.032 4.120 0.001 0.000 0.297 351 V C 1.645 177.707 176.094 -0.053 0.000 1.024 351 V CA 0.425 62.684 62.300 -0.068 0.000 1.105 351 V CB 0.184 31.965 31.823 -0.071 0.000 0.938 351 V HN 0.659 nan 8.190 nan 0.000 0.482 352 K N 3.228 123.596 120.400 -0.053 0.000 2.228 352 K HA 0.055 4.375 4.320 0.001 0.000 0.202 352 K C 0.398 176.978 176.600 -0.033 0.000 1.051 352 K CA 0.735 56.998 56.287 -0.040 0.000 0.960 352 K CB 0.107 32.584 32.500 -0.039 0.000 0.743 352 K HN 0.623 nan 8.250 nan 0.000 0.458 353 N N 2.120 120.800 118.700 -0.033 0.000 2.990 353 N HA 0.183 4.924 4.740 0.001 0.000 0.288 353 N C -2.742 172.753 175.510 -0.024 0.000 1.624 353 N CA -0.970 52.067 53.050 -0.022 0.000 0.961 353 N CB 1.236 39.718 38.487 -0.009 0.000 1.259 353 N HN 0.089 nan 8.380 nan 0.000 0.489 354 P HA 0.107 nan 4.420 nan 0.000 0.271 354 P C 0.179 177.414 177.300 -0.108 0.000 1.218 354 P CA 0.036 63.097 63.100 -0.064 0.000 0.780 354 P CB 1.425 33.088 31.700 -0.061 0.000 0.901 355 E N 2.970 123.035 120.200 -0.224 0.000 2.371 355 E HA 0.107 4.457 4.350 0.001 0.000 0.257 355 E C -1.538 174.828 176.600 -0.389 0.000 1.134 355 E CA -1.792 54.375 56.400 -0.390 0.000 0.919 355 E CB -0.505 28.695 29.700 -0.834 0.000 1.025 355 E HN 0.313 nan 8.360 nan 0.000 0.438 356 P HA -0.128 nan 4.420 nan 0.000 0.219 356 P C 0.883 178.180 177.300 -0.005 0.000 1.146 356 P CA 1.206 64.270 63.100 -0.060 0.000 0.808 356 P CB -0.071 31.659 31.700 0.051 0.000 0.779 357 F N -2.169 117.847 119.950 0.111 0.000 2.797 357 F HA 0.284 4.811 4.527 0.001 0.000 0.302 357 F C 0.585 176.492 175.800 0.178 0.000 1.130 357 F CA -0.643 57.438 58.000 0.135 0.000 1.387 357 F CB -1.166 37.922 39.000 0.147 0.000 1.107 357 F HN -0.157 nan 8.300 nan 0.000 0.577 358 Q N 1.856 121.599 119.800 -0.094 0.000 2.230 358 Q HA 0.735 5.075 4.340 0.001 0.000 0.253 358 Q C -0.056 175.958 176.000 0.023 0.000 0.919 358 Q CA -0.195 55.627 55.803 0.031 0.000 0.908 358 Q CB 1.710 30.425 28.738 -0.039 0.000 1.245 358 Q HN 0.422 nan 8.270 nan 0.000 0.437 359 K N 0.000 120.427 120.400 0.045 0.000 2.780 359 K HA 0.000 4.320 4.320 0.001 0.000 0.191 359 K CA 0.000 56.306 56.287 0.032 0.000 0.838 359 K CB 0.000 32.529 32.500 0.048 0.000 1.064 359 K HN 0.000 nan 8.250 nan 0.000 0.543