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 3bkw_1_A DATA FIRST_RESID 24 DATA SEQUENCE GLDGAAEWPA LRAXLPEVGG LRIVDLGCGF GWFCRWAHEH GASYVLGLDL DATA SEQUENCE SEKXLARARA AGPDTGITYE RADLDKLHLP QDSFDLAYSS LALHYVEDVA DATA SEQUENCE RLFRTVHQAL SPGGHFVFST EHPIYXAPAR PGWAIDAEGR RTWPIDRYLV DATA SEQUENCE EGPRKTDWLA KGVVKHHRTV GTTLNALIRS GFAIEHVEEF CPTDAQITAR DATA SEQUENCE PELAEELDRP XFLLVSARR 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 24 G C 0.000 174.324 174.900 -0.960 0.000 0.946 24 G CA 0.000 44.030 45.100 -1.783 0.000 0.502 25 L N 1.187 121.921 121.223 -0.814 0.000 2.046 25 L HA 0.033 4.371 4.340 -0.004 0.000 0.208 25 L C 2.184 178.834 176.870 -0.367 0.000 1.077 25 L CA 1.540 55.954 54.840 -0.710 0.000 0.747 25 L CB -0.356 41.022 42.059 -1.135 0.000 0.896 25 L HN 0.301 nan 8.230 nan 0.000 0.432 26 D N 0.145 120.402 120.400 -0.237 0.000 2.309 26 D HA -0.112 4.526 4.640 -0.004 0.000 0.212 26 D C 2.038 178.297 176.300 -0.068 0.000 0.968 26 D CA 1.324 55.289 54.000 -0.058 0.000 0.882 26 D CB -0.072 40.713 40.800 -0.025 0.000 0.918 26 D HN 0.397 nan 8.370 nan 0.000 0.503 27 G N 0.207 108.914 108.800 -0.155 0.000 2.603 27 G HA2 0.151 4.109 3.960 -0.004 0.000 0.214 27 G HA3 0.151 4.109 3.960 -0.004 0.000 0.214 27 G C 0.674 175.527 174.900 -0.079 0.000 1.140 27 G CA 0.326 45.358 45.100 -0.113 0.000 0.800 27 G HN 0.329 nan 8.290 nan 0.000 0.533 28 A N 0.648 123.407 122.820 -0.102 0.000 2.350 28 A HA 0.686 5.004 4.320 -0.004 0.000 0.293 28 A C 1.617 179.176 177.584 -0.042 0.000 1.231 28 A CA 0.440 52.429 52.037 -0.081 0.000 0.883 28 A CB 0.709 19.637 19.000 -0.120 0.000 1.133 28 A HN 0.582 nan 8.150 nan 0.000 0.533 29 A N 2.461 125.260 122.820 -0.035 0.000 1.940 29 A HA -0.152 4.165 4.320 -0.004 0.000 0.219 29 A C 1.846 179.253 177.584 -0.294 0.000 1.176 29 A CA 1.822 53.859 52.037 0.000 0.000 0.631 29 A CB -0.226 18.890 19.000 0.192 0.000 0.814 29 A HN 0.874 nan 8.150 nan 0.000 0.446 30 E N -0.656 119.142 120.200 -0.669 0.000 2.481 30 E HA -0.151 4.197 4.350 -0.004 0.000 0.195 30 E C 1.748 178.085 176.600 -0.438 0.000 1.047 30 E CA 0.335 56.100 56.400 -1.059 0.000 0.867 30 E CB -0.736 28.278 29.700 -1.144 0.000 0.858 30 E HN 0.884 nan 8.360 nan 0.000 0.513 31 W N 2.586 123.658 121.300 -0.380 0.000 2.333 31 W HA -0.095 4.563 4.660 -0.004 0.000 0.316 31 W C -1.101 175.281 176.519 -0.229 0.000 1.215 31 W CA 1.611 58.789 57.345 -0.277 0.000 1.278 31 W CB -1.261 28.052 29.460 -0.245 0.000 1.154 31 W HN 0.095 nan 8.180 nan 0.000 0.486 32 P HA -0.188 nan 4.420 nan 0.000 0.216 32 P C 1.746 178.791 177.300 -0.426 0.000 1.153 32 P CA 3.312 66.096 63.100 -0.528 0.000 0.858 32 P CB -0.542 31.038 31.700 -0.200 0.000 0.789 33 A N -0.981 121.688 122.820 -0.251 0.000 1.902 33 A HA -0.169 4.148 4.320 -0.004 0.000 0.217 33 A C 2.149 179.586 177.584 -0.246 0.000 1.181 33 A CA 1.430 53.379 52.037 -0.147 0.000 0.623 33 A CB -1.597 17.439 19.000 0.060 0.000 0.818 33 A HN 0.143 nan 8.150 nan 0.000 0.443 34 L N -0.294 120.736 121.223 -0.322 0.000 2.072 34 L HA -0.032 4.306 4.340 -0.004 0.000 0.205 34 L C 2.472 179.090 176.870 -0.419 0.000 1.079 34 L CA 2.112 56.779 54.840 -0.288 0.000 0.752 34 L CB -0.588 41.370 42.059 -0.168 0.000 0.906 34 L HN 0.479 nan 8.230 nan 0.000 0.436 35 R N 0.005 119.985 120.500 -0.867 0.000 2.091 35 R HA -0.084 4.254 4.340 -0.004 0.000 0.238 35 R C 1.203 177.204 176.300 -0.498 0.000 1.136 35 R CA 0.912 56.384 56.100 -1.047 0.000 0.959 35 R CB -0.382 28.871 30.300 -1.745 0.000 0.856 35 R HN 0.445 nan 8.270 nan 0.000 0.437 39 P HA 0.146 nan 4.420 nan 0.000 0.275 39 P C -0.848 176.485 177.300 0.055 0.000 1.266 39 P CA -0.381 62.685 63.100 -0.055 0.000 0.793 39 P CB 0.683 32.361 31.700 -0.037 0.000 1.074 40 E N 0.243 120.472 120.200 0.049 0.000 2.493 40 E HA 0.006 4.354 4.350 -0.004 0.000 0.255 40 E C 0.783 177.436 176.600 0.089 0.000 0.999 40 E CA -0.048 56.392 56.400 0.067 0.000 0.934 40 E CB -0.029 29.698 29.700 0.044 0.000 0.940 40 E HN 0.263 nan 8.360 nan 0.000 0.473 41 V N 2.476 122.446 119.914 0.094 0.000 3.406 41 V HA 0.311 4.429 4.120 -0.004 0.000 0.263 41 V C 1.084 177.196 176.094 0.029 0.000 1.172 41 V CA 0.457 62.812 62.300 0.091 0.000 1.140 41 V CB -0.751 31.131 31.823 0.098 0.000 0.784 41 V HN 0.566 nan 8.190 nan 0.000 0.467 42 G N 0.570 109.372 108.800 0.003 0.000 2.254 42 G HA2 0.414 4.372 3.960 -0.004 0.000 0.253 42 G HA3 0.414 4.372 3.960 -0.004 0.000 0.253 42 G C 1.180 176.082 174.900 0.004 0.000 1.246 42 G CA 0.405 45.492 45.100 -0.021 0.000 0.946 42 G HN 1.616 nan 8.290 nan 0.000 0.474 43 G N 1.356 110.153 108.800 -0.005 0.000 2.184 43 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.264 43 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.264 43 G C 0.495 175.426 174.900 0.051 0.000 0.975 43 G CA 0.466 45.575 45.100 0.016 0.000 0.642 43 G HN 0.749 nan 8.290 nan 0.000 0.536 44 L N -0.103 121.165 121.223 0.074 0.000 2.399 44 L HA 0.554 4.892 4.340 -0.004 0.000 0.266 44 L C 1.060 178.026 176.870 0.161 0.000 1.114 44 L CA -0.851 54.062 54.840 0.123 0.000 0.804 44 L CB 0.797 42.949 42.059 0.156 0.000 1.146 44 L HN 0.086 nan 8.230 nan 0.000 0.451 45 R N 2.654 123.277 120.500 0.205 0.000 2.229 45 R HA 0.619 4.957 4.340 -0.004 0.000 0.328 45 R C -0.911 175.649 176.300 0.433 0.000 1.009 45 R CA -0.234 56.048 56.100 0.304 0.000 0.864 45 R CB 0.937 31.359 30.300 0.202 0.000 1.085 45 R HN 0.466 nan 8.270 nan 0.000 0.453 46 I N 2.365 123.179 120.570 0.408 0.000 2.608 46 I HA 0.360 4.527 4.170 -0.004 0.000 0.295 46 I C -0.777 175.403 176.117 0.105 0.000 1.049 46 I CA -1.234 60.255 61.300 0.315 0.000 1.063 46 I CB 2.320 40.479 38.000 0.265 0.000 1.248 46 I HN 0.246 nan 8.210 nan 0.000 0.424 47 V N 4.638 124.448 119.914 -0.173 0.000 2.495 47 V HA 0.456 4.574 4.120 -0.004 0.000 0.298 47 V C -1.281 174.779 176.094 -0.058 0.000 1.031 47 V CA -0.192 61.860 62.300 -0.414 0.000 0.871 47 V CB 1.991 33.169 31.823 -1.076 0.000 0.988 47 V HN 0.739 nan 8.190 nan 0.000 0.432 48 D N 5.993 126.413 120.400 0.033 0.000 2.414 48 D HA 0.341 4.979 4.640 -0.004 0.000 0.232 48 D C -0.560 175.798 176.300 0.097 0.000 1.070 48 D CA -0.172 53.939 54.000 0.185 0.000 0.839 48 D CB 1.093 42.094 40.800 0.335 0.000 1.079 48 D HN 0.535 nan 8.370 nan 0.000 0.521 49 L N 3.596 124.860 121.223 0.068 0.000 2.268 49 L HA 0.490 4.828 4.340 -0.004 0.000 0.289 49 L C 1.213 178.115 176.870 0.054 0.000 1.064 49 L CA -0.584 54.275 54.840 0.031 0.000 0.824 49 L CB 1.069 43.129 42.059 0.000 0.000 1.202 49 L HN 0.725 nan 8.230 nan 0.000 0.433 50 G N 2.071 110.916 108.800 0.075 0.000 2.520 50 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.264 50 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.264 50 G C 0.653 175.635 174.900 0.136 0.000 1.140 50 G CA -0.061 45.093 45.100 0.091 0.000 1.012 50 G HN 0.939 nan 8.290 nan 0.000 0.511 51 C N -0.433 118.966 119.300 0.165 0.000 2.456 51 C HA 0.508 4.966 4.460 -0.004 0.000 0.279 51 C C 2.688 177.801 174.990 0.205 0.000 1.427 51 C CA 0.760 59.914 59.018 0.225 0.000 1.778 51 C CB -1.223 26.680 27.740 0.272 0.000 1.842 51 C HN 2.507 nan 8.230 nan 0.000 0.531 52 G N 1.107 110.002 108.800 0.159 0.000 2.634 52 G HA2 -0.423 3.534 3.960 -0.004 0.000 0.309 52 G HA3 -0.423 3.534 3.960 -0.004 0.000 0.309 52 G C 0.301 175.262 174.900 0.102 0.000 1.265 52 G CA 0.765 45.953 45.100 0.148 0.000 0.998 52 G HN 0.756 nan 8.290 nan 0.000 0.551 53 F N 3.486 123.369 119.950 -0.111 0.000 2.699 53 F HA 0.347 4.872 4.527 -0.004 0.000 0.298 53 F C 2.150 177.689 175.800 -0.435 0.000 1.154 53 F CA 1.468 59.260 58.000 -0.347 0.000 1.457 53 F CB -0.397 38.307 39.000 -0.493 0.000 1.106 53 F HN 1.877 nan 8.300 nan 0.000 0.585 54 G N -0.753 107.905 108.800 -0.237 0.000 2.132 54 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.228 54 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.228 54 G C 0.903 175.729 174.900 -0.124 0.000 1.000 54 G CA 0.206 45.245 45.100 -0.101 0.000 0.693 54 G HN 0.516 nan 8.290 nan 0.000 0.515 55 W N -0.693 120.600 121.300 -0.011 0.000 2.335 55 W HA 0.051 4.709 4.660 -0.003 0.000 0.311 55 W C 2.212 178.696 176.519 -0.058 0.000 1.213 55 W CA 1.250 58.568 57.345 -0.045 0.000 1.274 55 W CB -0.520 28.915 29.460 -0.043 0.000 1.148 55 W HN 0.329 nan 8.180 nan 0.000 0.498 56 F N 0.266 120.260 119.950 0.072 0.000 2.146 56 F HA -0.192 4.332 4.527 -0.004 0.000 0.298 56 F C 2.233 178.068 175.800 0.058 0.000 1.096 56 F CA 1.461 59.398 58.000 -0.105 0.000 1.275 56 F CB -0.882 37.924 39.000 -0.324 0.000 1.008 56 F HN -0.184 nan 8.300 nan 0.000 0.480 57 C N 1.178 120.498 119.300 0.034 0.000 2.413 57 C HA -0.191 4.267 4.460 -0.004 0.000 0.276 57 C C 2.827 177.752 174.990 -0.107 0.000 1.236 57 C CA 1.405 60.383 59.018 -0.068 0.000 1.735 57 C CB -1.361 26.389 27.740 0.016 0.000 2.031 57 C HN 0.456 nan 8.230 nan 0.000 0.474 58 R N -1.094 119.384 120.500 -0.036 0.000 2.075 58 R HA -0.181 4.157 4.340 -0.004 0.000 0.232 58 R C 2.124 178.451 176.300 0.044 0.000 1.126 58 R CA 1.885 57.983 56.100 -0.005 0.000 0.963 58 R CB -0.459 29.827 30.300 -0.023 0.000 0.858 58 R HN 0.760 nan 8.270 nan 0.000 0.435 59 W N 1.506 122.721 121.300 -0.142 0.000 2.335 59 W HA -0.235 4.423 4.660 -0.003 0.000 0.311 59 W C 2.238 178.701 176.519 -0.093 0.000 1.213 59 W CA 2.031 59.321 57.345 -0.091 0.000 1.274 59 W CB -0.290 29.034 29.460 -0.226 0.000 1.148 59 W HN 0.094 nan 8.180 nan 0.000 0.498 60 A N -0.756 121.910 122.820 -0.256 0.000 1.902 60 A HA -0.285 4.033 4.320 -0.004 0.000 0.217 60 A C 1.791 179.209 177.584 -0.277 0.000 1.181 60 A CA 2.142 53.935 52.037 -0.408 0.000 0.623 60 A CB -1.492 17.221 19.000 -0.478 0.000 0.818 60 A HN 0.634 nan 8.150 nan 0.000 0.443 61 H N -0.080 118.845 119.070 -0.241 0.000 2.321 61 H HA -0.107 4.447 4.556 -0.004 0.000 0.300 61 H C 1.930 177.140 175.328 -0.198 0.000 1.087 61 H CA 2.118 58.060 56.048 -0.176 0.000 1.319 61 H CB -0.162 29.520 29.762 -0.134 0.000 1.379 61 H HN 0.605 nan 8.280 nan 0.000 0.501 62 E N -0.829 119.270 120.200 -0.169 0.000 2.160 62 E HA -0.204 4.144 4.350 -0.004 0.000 0.195 62 E C 1.014 177.291 176.600 -0.538 0.000 0.991 62 E CA 1.383 57.606 56.400 -0.296 0.000 0.810 62 E CB -0.036 29.528 29.700 -0.227 0.000 0.742 62 E HN 0.712 nan 8.360 nan 0.000 0.466 63 H N -1.448 117.286 119.070 -0.561 0.000 2.538 63 H HA 0.251 4.805 4.556 -0.004 0.000 0.286 63 H C 0.816 175.917 175.328 -0.379 0.000 1.035 63 H CA 0.525 56.245 56.048 -0.548 0.000 1.169 63 H CB 0.747 29.955 29.762 -0.923 0.000 1.417 63 H HN 0.275 nan 8.280 nan 0.000 0.567 64 G N -0.186 108.434 108.800 -0.300 0.000 2.141 64 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.231 64 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.231 64 G C 0.489 175.289 174.900 -0.167 0.000 0.984 64 G CA -0.097 44.863 45.100 -0.235 0.000 0.660 64 G HN 0.678 nan 8.290 nan 0.000 0.525 65 A N 0.653 123.377 122.820 -0.159 0.000 2.546 65 A HA 0.615 4.933 4.320 -0.004 0.000 0.243 65 A C 1.806 179.382 177.584 -0.012 0.000 1.063 65 A CA 1.322 53.328 52.037 -0.052 0.000 0.757 65 A CB 0.267 19.249 19.000 -0.030 0.000 0.991 65 A HN 1.763 nan 8.150 nan 0.000 0.503 66 S N 1.840 117.570 115.700 0.050 0.000 2.383 66 S HA -0.032 4.436 4.470 -0.004 0.000 0.227 66 S C 0.262 174.982 174.600 0.201 0.000 1.026 66 S CA 1.427 59.680 58.200 0.087 0.000 0.981 66 S CB -0.270 62.977 63.200 0.078 0.000 0.818 66 S HN 1.303 nan 8.310 nan 0.000 0.472 67 Y N -0.026 120.309 120.300 0.058 0.000 2.480 67 Y HA 0.568 5.116 4.550 -0.003 0.000 0.329 67 Y C -1.943 174.028 175.900 0.119 0.000 1.127 67 Y CA -1.496 56.649 58.100 0.075 0.000 1.037 67 Y CB 1.579 40.069 38.460 0.049 0.000 1.320 67 Y HN -0.029 nan 8.280 nan 0.000 0.446 68 V N 7.071 126.659 119.914 -0.544 0.000 2.531 68 V HA 0.474 4.591 4.120 -0.004 0.000 0.301 68 V C -1.245 174.385 176.094 -0.772 0.000 1.034 68 V CA -0.739 61.267 62.300 -0.490 0.000 0.865 68 V CB 1.632 33.312 31.823 -0.239 0.000 0.995 68 V HN 0.657 nan 8.190 nan 0.000 0.424 69 L N 4.787 125.672 121.223 -0.563 0.000 2.276 69 L HA 0.876 5.214 4.340 -0.004 0.000 0.286 69 L C 0.432 177.166 176.870 -0.227 0.000 1.024 69 L CA 0.156 54.784 54.840 -0.353 0.000 0.826 69 L CB 1.106 43.123 42.059 -0.069 0.000 1.211 69 L HN 0.712 nan 8.230 nan 0.000 0.422 70 G N 6.429 115.071 108.800 -0.264 0.000 2.335 70 G HA2 0.578 4.536 3.960 -0.004 0.000 0.314 70 G HA3 0.578 4.536 3.960 -0.004 0.000 0.314 70 G C -1.095 173.862 174.900 0.095 0.000 1.129 70 G CA -0.513 44.557 45.100 -0.050 0.000 0.912 70 G HN 0.578 nan 8.290 nan 0.000 0.443 71 L N 2.545 123.827 121.223 0.097 0.000 2.341 71 L HA 0.629 4.966 4.340 -0.004 0.000 0.278 71 L C -0.666 176.268 176.870 0.107 0.000 1.005 71 L CA -0.836 54.061 54.840 0.095 0.000 0.818 71 L CB 2.302 44.387 42.059 0.043 0.000 1.259 71 L HN 0.436 nan 8.230 nan 0.000 0.418 72 D N 1.365 121.826 120.400 0.101 0.000 2.609 72 D HA 0.146 4.783 4.640 -0.004 0.000 0.239 72 D C -0.129 176.209 176.300 0.063 0.000 1.229 72 D CA -0.559 53.490 54.000 0.083 0.000 0.808 72 D CB 3.039 43.893 40.800 0.089 0.000 1.448 72 D HN 0.349 nan 8.370 nan 0.000 0.433 73 L N 1.693 122.945 121.223 0.050 0.000 2.240 73 L HA 0.127 4.465 4.340 -0.004 0.000 0.211 73 L C 0.882 177.770 176.870 0.031 0.000 1.106 73 L CA 1.284 56.147 54.840 0.038 0.000 0.793 73 L CB -0.166 41.912 42.059 0.031 0.000 0.927 73 L HN 0.260 nan 8.230 nan 0.000 0.446 74 S N -0.394 115.324 115.700 0.028 0.000 2.405 74 S HA 0.066 4.534 4.470 -0.004 0.000 0.291 74 S C 1.122 175.731 174.600 0.014 0.000 1.137 74 S CA -0.372 57.838 58.200 0.017 0.000 1.061 74 S CB 0.617 63.825 63.200 0.013 0.000 1.001 74 S HN 0.383 nan 8.310 nan 0.000 0.507 75 E N 5.401 125.608 120.200 0.012 0.000 2.077 75 E HA -0.071 4.277 4.350 -0.004 0.000 0.193 75 E C 0.547 177.143 176.600 -0.006 0.000 0.989 75 E CA 1.534 57.939 56.400 0.009 0.000 0.800 75 E CB 0.004 29.711 29.700 0.011 0.000 0.746 75 E HN 0.700 nan 8.360 nan 0.000 0.452 79 A N 0.945 123.704 122.820 -0.101 0.000 1.902 79 A HA -0.142 4.176 4.320 -0.004 0.000 0.217 79 A C 2.164 179.696 177.584 -0.086 0.000 1.181 79 A CA 1.787 53.778 52.037 -0.077 0.000 0.623 79 A CB -0.374 18.604 19.000 -0.036 0.000 0.818 79 A HN 0.370 nan 8.150 nan 0.000 0.443 80 R N -0.530 119.942 120.500 -0.047 0.000 2.075 80 R HA -0.041 4.296 4.340 -0.004 0.000 0.232 80 R C 2.504 178.783 176.300 -0.035 0.000 1.126 80 R CA 1.136 57.273 56.100 0.061 0.000 0.963 80 R CB -0.542 29.854 30.300 0.160 0.000 0.858 80 R HN 0.505 nan 8.270 nan 0.000 0.435 81 A N 1.707 124.342 122.820 -0.308 0.000 1.883 81 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 81 A C 2.189 179.367 177.584 -0.675 0.000 1.186 81 A CA 1.302 52.857 52.037 -0.802 0.000 0.624 81 A CB -0.424 17.820 19.000 -1.261 0.000 0.822 81 A HN 0.224 nan 8.150 nan 0.000 0.444 82 R N -0.626 119.567 120.500 -0.511 0.000 2.083 82 R HA -0.130 4.208 4.340 -0.004 0.000 0.237 82 R C 2.503 178.735 176.300 -0.113 0.000 1.137 82 R CA 1.330 57.328 56.100 -0.171 0.000 0.951 82 R CB -0.582 29.681 30.300 -0.062 0.000 0.851 82 R HN 0.515 nan 8.270 nan 0.000 0.434 83 A N 1.287 124.040 122.820 -0.111 0.000 1.986 83 A HA -0.157 4.161 4.320 -0.004 0.000 0.220 83 A C 2.290 179.827 177.584 -0.078 0.000 1.171 83 A CA 1.788 53.786 52.037 -0.064 0.000 0.640 83 A CB -0.598 18.384 19.000 -0.030 0.000 0.811 83 A HN 0.437 nan 8.150 nan 0.000 0.451 84 A N -1.405 121.322 122.820 -0.155 0.000 2.172 84 A HA 0.416 4.734 4.320 -0.004 0.000 0.216 84 A C 1.605 179.096 177.584 -0.155 0.000 1.154 84 A CA 1.440 53.362 52.037 -0.192 0.000 0.701 84 A CB -1.247 17.471 19.000 -0.470 0.000 0.789 84 A HN 2.204 nan 8.150 nan 0.000 0.465 85 G N -0.987 107.740 108.800 -0.123 0.000 2.796 85 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.571 85 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.571 85 G C -2.555 172.267 174.900 -0.129 0.000 1.370 85 G CA -0.342 44.699 45.100 -0.097 0.000 0.856 85 G HN 0.459 nan 8.290 nan 0.000 0.538 86 P HA 0.399 nan 4.420 nan 0.000 0.282 86 P C 0.012 177.229 177.300 -0.137 0.000 1.287 86 P CA -0.125 62.870 63.100 -0.175 0.000 0.792 86 P CB 0.766 32.286 31.700 -0.299 0.000 1.163 87 D N -1.424 118.924 120.400 -0.087 0.000 2.224 87 D HA -0.014 4.623 4.640 -0.004 0.000 0.205 87 D C 0.869 177.142 176.300 -0.044 0.000 0.965 87 D CA 1.451 55.422 54.000 -0.048 0.000 0.852 87 D CB -0.278 40.508 40.800 -0.023 0.000 0.947 87 D HN 0.517 nan 8.370 nan 0.000 0.494 88 T N -4.767 109.748 114.554 -0.065 0.000 2.906 88 T HA 0.547 4.895 4.350 -0.004 0.000 0.295 88 T C 1.020 175.690 174.700 -0.050 0.000 1.061 88 T CA -0.253 61.833 62.100 -0.023 0.000 1.000 88 T CB 2.417 71.302 68.868 0.028 0.000 1.103 88 T HN 0.101 nan 8.240 nan 0.000 0.486 89 G N 1.169 109.998 108.800 0.048 0.000 2.234 89 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.235 89 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.235 89 G C -0.033 174.893 174.900 0.044 0.000 0.997 89 G CA 0.039 45.223 45.100 0.140 0.000 0.623 89 G HN 0.996 nan 8.290 nan 0.000 0.514 90 I N 1.859 122.355 120.570 -0.124 0.000 2.418 90 I HA 0.468 4.635 4.170 -0.004 0.000 0.287 90 I C -0.396 175.564 176.117 -0.261 0.000 1.008 90 I CA -0.641 60.489 61.300 -0.284 0.000 1.104 90 I CB 2.218 39.986 38.000 -0.386 0.000 1.264 90 I HN -0.018 nan 8.210 nan 0.000 0.438 91 T N 5.066 119.442 114.554 -0.296 0.000 2.797 91 T HA 0.533 4.881 4.350 -0.004 0.000 0.279 91 T C -0.960 173.535 174.700 -0.341 0.000 0.991 91 T CA -0.388 61.627 62.100 -0.141 0.000 0.979 91 T CB 0.787 69.726 68.868 0.119 0.000 0.943 91 T HN 0.163 nan 8.240 nan 0.000 0.444 92 Y N 1.653 121.962 120.300 0.015 0.000 2.352 92 Y HA 0.527 5.075 4.550 -0.004 0.000 0.339 92 Y C 0.711 176.629 175.900 0.031 0.000 0.992 92 Y CA -0.874 57.230 58.100 0.007 0.000 1.100 92 Y CB 1.439 39.889 38.460 -0.017 0.000 1.192 92 Y HN 0.580 nan 8.280 nan 0.000 0.458 93 E N 1.986 122.294 120.200 0.181 0.000 2.314 93 E HA 0.376 4.723 4.350 -0.004 0.000 0.272 93 E C -1.126 175.542 176.600 0.113 0.000 0.884 93 E CA -1.303 55.175 56.400 0.129 0.000 0.753 93 E CB 2.657 32.424 29.700 0.112 0.000 1.213 93 E HN 0.463 nan 8.360 nan 0.000 0.432 94 R N 1.356 121.909 120.500 0.088 0.000 2.438 94 R HA 0.551 4.889 4.340 -0.004 0.000 0.287 94 R C -1.173 175.166 176.300 0.066 0.000 1.077 94 R CA 0.158 56.300 56.100 0.070 0.000 1.034 94 R CB 0.598 30.930 30.300 0.053 0.000 0.993 94 R HN 0.551 nan 8.270 nan 0.000 0.459 95 A N 3.280 126.137 122.820 0.060 0.000 2.574 95 A HA 0.233 4.551 4.320 -0.004 0.000 0.297 95 A C -1.819 175.792 177.584 0.045 0.000 1.062 95 A CA -0.837 51.232 52.037 0.055 0.000 0.686 95 A CB 1.817 20.852 19.000 0.058 0.000 1.285 95 A HN 0.692 nan 8.150 nan 0.000 0.403 96 D N 1.994 122.417 120.400 0.040 0.000 2.373 96 D HA 0.415 5.053 4.640 -0.004 0.000 0.227 96 D C 0.891 177.207 176.300 0.026 0.000 1.091 96 D CA -0.374 53.645 54.000 0.032 0.000 0.840 96 D CB 0.830 41.647 40.800 0.029 0.000 1.060 96 D HN 0.402 nan 8.370 nan 0.000 0.502 97 L N 2.521 123.757 121.223 0.021 0.000 2.265 97 L HA -0.099 4.239 4.340 -0.004 0.000 0.215 97 L C 1.298 178.160 176.870 -0.013 0.000 1.117 97 L CA 0.716 55.558 54.840 0.003 0.000 0.782 97 L CB -0.048 42.012 42.059 0.002 0.000 0.914 97 L HN 0.394 nan 8.230 nan 0.000 0.441 98 D N 0.600 120.997 120.400 -0.005 0.000 2.312 98 D HA -0.078 4.560 4.640 -0.004 0.000 0.211 98 D C 0.998 177.290 176.300 -0.013 0.000 0.964 98 D CA 1.105 55.093 54.000 -0.020 0.000 0.877 98 D CB 0.183 40.977 40.800 -0.009 0.000 0.924 98 D HN 0.366 nan 8.370 nan 0.000 0.515 99 K N 0.546 120.950 120.400 0.006 0.000 3.084 99 K HA 0.177 4.495 4.320 -0.004 0.000 0.210 99 K C -0.347 176.277 176.600 0.041 0.000 1.137 99 K CA -0.517 55.781 56.287 0.019 0.000 1.010 99 K CB 1.121 33.633 32.500 0.021 0.000 0.806 99 K HN -0.092 nan 8.250 nan 0.000 0.460 100 L N 2.180 123.422 121.223 0.031 0.000 2.410 100 L HA 0.106 4.444 4.340 -0.004 0.000 0.273 100 L C -0.354 176.568 176.870 0.087 0.000 1.152 100 L CA 0.462 55.329 54.840 0.044 0.000 0.855 100 L CB 0.085 42.144 42.059 -0.000 0.000 1.129 100 L HN 0.291 nan 8.230 nan 0.000 0.463 101 H N 6.440 125.521 119.070 0.018 0.000 2.529 101 H HA 0.525 5.079 4.556 -0.004 0.000 0.348 101 H C -1.767 173.591 175.328 0.050 0.000 1.079 101 H CA -0.767 55.300 56.048 0.031 0.000 1.198 101 H CB 1.393 31.175 29.762 0.033 0.000 1.521 101 H HN 0.647 nan 8.280 nan 0.000 0.514 102 L N 6.371 127.286 121.223 -0.514 0.000 2.422 102 L HA 0.377 4.715 4.340 -0.004 0.000 0.264 102 L C -2.377 174.285 176.870 -0.346 0.000 0.984 102 L CA -2.076 52.616 54.840 -0.247 0.000 0.819 102 L CB 2.979 45.008 42.059 -0.050 0.000 1.330 102 L HN 0.546 nan 8.230 nan 0.000 0.410 103 P HA 0.018 nan 4.420 nan 0.000 0.271 103 P C -1.128 176.167 177.300 -0.009 0.000 1.216 103 P CA -0.283 62.800 63.100 -0.027 0.000 0.776 103 P CB 0.871 32.596 31.700 0.042 0.000 0.881 104 Q N 1.702 121.487 119.800 -0.025 0.000 2.364 104 Q HA -0.012 4.326 4.340 -0.004 0.000 0.267 104 Q C 0.104 176.086 176.000 -0.030 0.000 0.999 104 Q CA 0.175 55.967 55.803 -0.019 0.000 0.886 104 Q CB -0.018 28.711 28.738 -0.014 0.000 1.243 104 Q HN 0.452 nan 8.270 nan 0.000 0.415 105 D N 1.395 121.778 120.400 -0.028 0.000 2.708 105 D HA -0.174 4.464 4.640 -0.004 0.000 0.236 105 D C -0.599 175.648 176.300 -0.088 0.000 1.146 105 D CA 1.379 55.351 54.000 -0.047 0.000 0.662 105 D CB -0.994 39.777 40.800 -0.048 0.000 1.059 105 D HN 0.474 nan 8.370 nan 0.000 0.428 106 S N -1.067 114.557 115.700 -0.128 0.000 2.540 106 S HA 0.312 4.780 4.470 -0.004 0.000 0.222 106 S C -0.037 174.104 174.600 -0.765 0.000 1.008 106 S CA -0.291 57.657 58.200 -0.420 0.000 0.939 106 S CB 0.481 63.375 63.200 -0.511 0.000 0.865 106 S HN 0.311 nan 8.310 nan 0.000 0.499 107 F N 0.835 120.819 119.950 0.057 0.000 2.588 107 F HA 0.451 4.975 4.527 -0.003 0.000 0.310 107 F C 0.469 176.316 175.800 0.079 0.000 1.082 107 F CA -1.096 56.957 58.000 0.089 0.000 0.929 107 F CB 1.335 40.388 39.000 0.088 0.000 1.254 107 F HN -0.156 nan 8.300 nan 0.000 0.455 108 D N 0.901 121.478 120.400 0.295 0.000 2.355 108 D HA 0.123 4.761 4.640 -0.004 0.000 0.206 108 D C -0.287 176.179 176.300 0.277 0.000 1.010 108 D CA 0.888 55.023 54.000 0.225 0.000 0.875 108 D CB 1.057 41.971 40.800 0.190 0.000 0.966 108 D HN 0.184 nan 8.370 nan 0.000 0.512 109 L N 0.320 121.736 121.223 0.322 0.000 2.464 109 L HA 0.587 4.924 4.340 -0.004 0.000 0.266 109 L C -1.851 175.187 176.870 0.279 0.000 0.965 109 L CA -0.903 54.135 54.840 0.330 0.000 0.833 109 L CB 2.043 44.309 42.059 0.345 0.000 1.296 109 L HN -0.165 nan 8.230 nan 0.000 0.405 110 A N 4.099 127.081 122.820 0.271 0.000 2.303 110 A HA 0.676 4.994 4.320 -0.004 0.000 0.320 110 A C -1.855 175.974 177.584 0.408 0.000 1.192 110 A CA -0.385 51.761 52.037 0.181 0.000 0.821 110 A CB 0.638 19.579 19.000 -0.099 0.000 1.188 110 A HN 0.765 nan 8.150 nan 0.000 0.492 111 Y N 1.859 122.234 120.300 0.124 0.000 2.446 111 Y HA 0.669 5.217 4.550 -0.004 0.000 0.345 111 Y C -0.143 175.757 175.900 0.000 0.000 0.984 111 Y CA -0.429 57.656 58.100 -0.025 0.000 1.058 111 Y CB 2.095 40.250 38.460 -0.507 0.000 1.220 111 Y HN 0.683 nan 8.280 nan 0.000 0.455 112 S N 3.775 119.093 115.700 -0.637 0.000 2.649 112 S HA 0.369 4.836 4.470 -0.004 0.000 0.274 112 S C -1.733 172.491 174.600 -0.627 0.000 1.176 112 S CA -0.626 57.315 58.200 -0.432 0.000 0.988 112 S CB 0.900 64.068 63.200 -0.053 0.000 1.071 112 S HN 0.740 nan 8.310 nan 0.000 0.478 113 S N 5.101 120.520 115.700 -0.468 0.000 2.420 113 S HA 0.521 4.989 4.470 -0.004 0.000 0.313 113 S C 0.453 174.989 174.600 -0.107 0.000 1.079 113 S CA -0.483 57.545 58.200 -0.286 0.000 1.104 113 S CB -0.645 62.490 63.200 -0.109 0.000 0.969 113 S HN 0.991 nan 8.310 nan 0.000 0.471 114 L N 2.541 123.714 121.223 -0.084 0.000 3.660 114 L HA -0.301 4.036 4.340 -0.004 0.000 0.440 114 L C 1.031 177.814 176.870 -0.144 0.000 1.262 114 L CA 0.620 55.482 54.840 0.036 0.000 0.837 114 L CB -2.254 39.880 42.059 0.125 0.000 1.689 114 L HN 0.711 nan 8.230 nan 0.000 0.890 115 A N -0.946 121.733 122.820 -0.236 0.000 2.009 115 A HA 0.348 4.666 4.320 -0.004 0.000 0.197 115 A C 1.651 179.055 177.584 -0.299 0.000 1.471 115 A CA 0.205 52.136 52.037 -0.177 0.000 0.973 115 A CB 0.141 19.127 19.000 -0.025 0.000 1.020 115 A HN 0.340 nan 8.150 nan 0.000 0.476 116 L N 1.466 122.526 121.223 -0.272 0.000 2.275 116 L HA -0.123 4.214 4.340 -0.004 0.000 0.215 116 L C 2.338 179.097 176.870 -0.185 0.000 1.119 116 L CA 1.282 56.001 54.840 -0.201 0.000 0.790 116 L CB -0.896 41.037 42.059 -0.211 0.000 0.919 116 L HN 0.686 nan 8.230 nan 0.000 0.443 117 H N -1.858 117.117 119.070 -0.159 0.000 2.545 117 H HA -0.143 4.411 4.556 -0.003 0.000 0.282 117 H C 1.116 176.365 175.328 -0.132 0.000 1.020 117 H CA 0.810 56.749 56.048 -0.182 0.000 1.243 117 H CB -0.380 29.244 29.762 -0.231 0.000 1.377 117 H HN 0.351 nan 8.280 nan 0.000 0.581 118 Y N 1.071 121.399 120.300 0.047 0.000 2.457 118 Y HA 0.259 4.807 4.550 -0.004 0.000 0.263 118 Y C 0.799 176.798 175.900 0.166 0.000 1.164 118 Y CA -0.539 57.669 58.100 0.180 0.000 1.274 118 Y CB 0.472 38.974 38.460 0.069 0.000 1.097 118 Y HN -0.044 nan 8.280 nan 0.000 0.523 119 V N 1.502 121.482 119.914 0.111 0.000 2.383 119 V HA 0.087 4.205 4.120 -0.004 0.000 0.275 119 V C 1.310 177.191 176.094 -0.356 0.000 1.036 119 V CA -0.575 61.675 62.300 -0.084 0.000 0.889 119 V CB 1.678 33.425 31.823 -0.127 0.000 0.985 119 V HN 0.214 nan 8.190 nan 0.000 0.459 120 E N 3.280 123.160 120.200 -0.534 0.000 2.028 120 E HA -0.152 4.196 4.350 -0.004 0.000 0.191 120 E C 0.688 177.038 176.600 -0.416 0.000 0.988 120 E CA 1.116 57.025 56.400 -0.818 0.000 0.799 120 E CB 0.208 29.617 29.700 -0.484 0.000 0.755 120 E HN 0.771 nan 8.360 nan 0.000 0.447 121 D N 1.037 121.273 120.400 -0.273 0.000 2.564 121 D HA 0.028 4.666 4.640 -0.004 0.000 0.226 121 D C 0.802 176.943 176.300 -0.264 0.000 1.149 121 D CA -0.148 53.725 54.000 -0.211 0.000 0.994 121 D CB 0.585 41.301 40.800 -0.139 0.000 1.029 121 D HN -0.088 nan 8.370 nan 0.000 0.517 122 V N 3.231 122.932 119.914 -0.356 0.000 2.515 122 V HA -0.156 3.962 4.120 -0.004 0.000 0.250 122 V C 2.149 177.768 176.094 -0.792 0.000 1.058 122 V CA 2.121 64.066 62.300 -0.591 0.000 1.064 122 V CB -0.194 31.233 31.823 -0.661 0.000 0.675 122 V HN 0.555 nan 8.190 nan 0.000 0.461 123 A N 0.171 122.710 122.820 -0.468 0.000 1.908 123 A HA -0.290 4.028 4.320 -0.004 0.000 0.218 123 A C 2.347 179.881 177.584 -0.083 0.000 1.181 123 A CA 2.201 54.114 52.037 -0.206 0.000 0.627 123 A CB -0.673 18.299 19.000 -0.046 0.000 0.818 123 A HN 0.601 nan 8.150 nan 0.000 0.445 124 R N -0.506 119.928 120.500 -0.111 0.000 2.073 124 R HA -0.104 4.234 4.340 -0.004 0.000 0.234 124 R C 2.157 178.436 176.300 -0.034 0.000 1.134 124 R CA 1.697 57.766 56.100 -0.051 0.000 0.952 124 R CB -0.459 29.805 30.300 -0.060 0.000 0.850 124 R HN 0.533 nan 8.270 nan 0.000 0.433 125 L N 0.201 121.357 121.223 -0.110 0.000 2.042 125 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 125 L C 1.887 178.807 176.870 0.083 0.000 1.076 125 L CA 1.414 56.210 54.840 -0.073 0.000 0.749 125 L CB -0.330 41.636 42.059 -0.154 0.000 0.893 125 L HN 0.161 nan 8.230 nan 0.000 0.432 126 F N 0.582 120.558 119.950 0.043 0.000 2.126 126 F HA -0.187 4.338 4.527 -0.004 0.000 0.299 126 F C 2.720 178.667 175.800 0.244 0.000 1.096 126 F CA 1.338 59.451 58.000 0.188 0.000 1.255 126 F CB -1.054 38.092 39.000 0.244 0.000 0.997 126 F HN 0.080 nan 8.300 nan 0.000 0.479 127 R N -0.658 120.030 120.500 0.312 0.000 2.096 127 R HA -0.115 4.222 4.340 -0.004 0.000 0.235 127 R C 2.109 178.488 176.300 0.132 0.000 1.127 127 R CA 1.823 58.024 56.100 0.168 0.000 0.968 127 R CB -0.973 29.376 30.300 0.081 0.000 0.861 127 R HN 0.218 nan 8.270 nan 0.000 0.440 128 T N 0.714 115.323 114.554 0.091 0.000 2.737 128 T HA -0.087 4.261 4.350 -0.004 0.000 0.265 128 T C 2.008 176.720 174.700 0.019 0.000 1.038 128 T CA 1.278 63.397 62.100 0.032 0.000 1.144 128 T CB -0.124 68.743 68.868 -0.003 0.000 0.866 128 T HN -0.008 nan 8.240 nan 0.000 0.434 129 V N 1.363 121.286 119.914 0.017 0.000 2.343 129 V HA -0.206 3.911 4.120 -0.004 0.000 0.247 129 V C 2.394 178.540 176.094 0.087 0.000 1.051 129 V CA 1.696 63.958 62.300 -0.064 0.000 1.036 129 V CB -0.745 30.822 31.823 -0.426 0.000 0.654 129 V HN 0.625 nan 8.190 nan 0.000 0.451 130 H N 1.357 120.468 119.070 0.068 0.000 2.319 130 H HA -0.246 4.308 4.556 -0.004 0.000 0.299 130 H C 2.419 177.669 175.328 -0.131 0.000 1.092 130 H CA 2.510 58.429 56.048 -0.215 0.000 1.302 130 H CB 0.070 29.554 29.762 -0.463 0.000 1.373 130 H HN 0.658 nan 8.280 nan 0.000 0.497 131 Q N 0.554 120.380 119.800 0.042 0.000 2.224 131 Q HA 0.049 4.387 4.340 -0.004 0.000 0.203 131 Q C 2.207 178.190 176.000 -0.028 0.000 0.970 131 Q CA 1.476 57.279 55.803 -0.000 0.000 0.865 131 Q CB -0.585 28.177 28.738 0.040 0.000 0.922 131 Q HN 0.376 nan 8.270 nan 0.000 0.445 132 A N 0.590 123.413 122.820 0.007 0.000 2.014 132 A HA 0.165 4.483 4.320 -0.004 0.000 0.218 132 A C 0.800 178.461 177.584 0.129 0.000 1.163 132 A CA 0.229 52.322 52.037 0.094 0.000 0.652 132 A CB -0.275 18.811 19.000 0.144 0.000 0.808 132 A HN 0.366 nan 8.150 nan 0.000 0.449 133 L N 1.025 122.266 121.223 0.031 0.000 2.349 133 L HA 0.232 4.570 4.340 -0.004 0.000 0.275 133 L C 0.245 177.083 176.870 -0.053 0.000 1.115 133 L CA -0.550 54.309 54.840 0.032 0.000 0.820 133 L CB 1.475 43.540 42.059 0.009 0.000 1.135 133 L HN 0.078 nan 8.230 nan 0.000 0.445 134 S N 3.105 118.800 115.700 -0.009 0.000 2.603 134 S HA 0.238 4.705 4.470 -0.004 0.000 0.268 134 S C -2.250 172.310 174.600 -0.068 0.000 1.317 134 S CA -0.961 57.215 58.200 -0.040 0.000 1.012 134 S CB 0.706 63.899 63.200 -0.013 0.000 0.926 134 S HN 0.396 nan 8.310 nan 0.000 0.539 135 P HA 0.118 nan 4.420 nan 0.000 0.262 135 P C 0.840 178.106 177.300 -0.057 0.000 1.182 135 P CA 1.134 64.187 63.100 -0.079 0.000 0.761 135 P CB 0.046 31.715 31.700 -0.052 0.000 0.795 136 G N 1.886 110.638 108.800 -0.079 0.000 2.179 136 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.260 136 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.260 136 G C 0.641 175.452 174.900 -0.148 0.000 0.977 136 G CA -0.160 44.889 45.100 -0.086 0.000 0.641 136 G HN 0.889 nan 8.290 nan 0.000 0.533 137 G N -0.908 107.832 108.800 -0.100 0.000 2.606 137 G HA2 0.564 4.522 3.960 -0.004 0.000 0.252 137 G HA3 0.564 4.522 3.960 -0.004 0.000 0.252 137 G C -0.432 174.400 174.900 -0.114 0.000 1.206 137 G CA -0.147 44.943 45.100 -0.016 0.000 0.861 137 G HN 0.555 nan 8.290 nan 0.000 0.561 138 H N -1.323 117.882 119.070 0.226 0.000 2.731 138 H HA 0.548 5.101 4.556 -0.004 0.000 0.368 138 H C -1.348 174.192 175.328 0.353 0.000 1.168 138 H CA -0.497 55.713 56.048 0.269 0.000 1.181 138 H CB 2.344 32.224 29.762 0.197 0.000 1.743 138 H HN 0.356 nan 8.280 nan 0.000 0.547 139 F N 2.513 122.606 119.950 0.239 0.000 2.499 139 F HA 0.514 5.039 4.527 -0.003 0.000 0.333 139 F C -1.606 174.257 175.800 0.105 0.000 1.138 139 F CA -1.207 56.859 58.000 0.110 0.000 0.945 139 F CB 0.774 39.699 39.000 -0.126 0.000 1.181 139 F HN 0.264 nan 8.300 nan 0.000 0.435 140 V N 8.384 128.410 119.914 0.187 0.000 2.444 140 V HA 0.583 4.700 4.120 -0.004 0.000 0.294 140 V C -0.817 175.156 176.094 -0.201 0.000 1.022 140 V CA -0.655 61.595 62.300 -0.083 0.000 0.850 140 V CB 1.340 33.184 31.823 0.036 0.000 0.992 140 V HN 0.574 nan 8.190 nan 0.000 0.426 141 F N 2.181 121.810 119.950 -0.535 0.000 2.645 141 F HA 0.902 5.427 4.527 -0.004 0.000 0.310 141 F C -0.330 175.234 175.800 -0.393 0.000 1.102 141 F CA -0.891 56.773 58.000 -0.559 0.000 0.952 141 F CB 1.782 40.392 39.000 -0.650 0.000 1.326 141 F HN 0.391 nan 8.300 nan 0.000 0.456 142 S N 0.539 116.127 115.700 -0.185 0.000 2.503 142 S HA 0.927 5.395 4.470 -0.004 0.000 0.301 142 S C -0.771 173.869 174.600 0.067 0.000 1.087 142 S CA -0.070 58.038 58.200 -0.154 0.000 1.042 142 S CB 1.656 64.687 63.200 -0.281 0.000 1.043 142 S HN 1.218 nan 8.310 nan 0.000 0.489 143 T N -1.034 113.611 114.554 0.151 0.000 2.864 143 T HA 0.546 4.894 4.350 -0.004 0.000 0.299 143 T C -0.882 173.988 174.700 0.283 0.000 1.166 143 T CA -1.017 61.282 62.100 0.333 0.000 1.007 143 T CB 0.947 70.019 68.868 0.340 0.000 1.219 143 T HN 0.666 nan 8.240 nan 0.000 0.506 144 E N 1.385 121.633 120.200 0.079 0.000 2.414 144 E HA 0.014 4.362 4.350 -0.004 0.000 0.263 144 E C 0.021 176.683 176.600 0.103 0.000 1.000 144 E CA -0.211 56.177 56.400 -0.019 0.000 0.914 144 E CB 0.319 29.854 29.700 -0.275 0.000 0.948 144 E HN 0.471 nan 8.360 nan 0.000 0.444 145 H N 4.953 124.044 119.070 0.036 0.000 2.732 145 H HA 0.021 4.575 4.556 -0.003 0.000 0.351 145 H C -1.586 173.839 175.328 0.162 0.000 1.090 145 H CA -1.835 54.264 56.048 0.084 0.000 1.431 145 H CB 1.195 30.977 29.762 0.033 0.000 1.447 145 H HN 0.389 nan 8.280 nan 0.000 0.582 146 P HA -0.140 nan 4.420 nan 0.000 0.219 146 P C 1.767 179.431 177.300 0.606 0.000 1.146 146 P CA 0.994 64.273 63.100 0.298 0.000 0.808 146 P CB 0.332 31.965 31.700 -0.113 0.000 0.779 147 I N -2.081 119.001 120.570 0.853 0.000 2.208 147 I HA -0.213 3.955 4.170 -0.004 0.000 0.245 147 I C 2.015 178.400 176.117 0.448 0.000 1.097 147 I CA 1.009 62.655 61.300 0.576 0.000 1.363 147 I CB -0.539 37.598 38.000 0.227 0.000 1.051 147 I HN -0.058 nan 8.210 nan 0.000 0.413 151 P HA 0.414 nan 4.420 nan 0.000 0.268 151 P C 0.866 178.048 177.300 -0.197 0.000 1.205 151 P CA 0.910 63.885 63.100 -0.208 0.000 0.771 151 P CB 1.093 32.591 31.700 -0.336 0.000 0.858 152 A N 4.249 126.970 122.820 -0.165 0.000 1.969 152 A HA -0.113 4.205 4.320 -0.004 0.000 0.218 152 A C 0.956 178.457 177.584 -0.139 0.000 1.169 152 A CA 1.302 53.261 52.037 -0.130 0.000 0.635 152 A CB -0.381 18.558 19.000 -0.102 0.000 0.810 152 A HN 0.509 nan 8.150 nan 0.000 0.445 153 R N 0.397 120.787 120.500 -0.184 0.000 2.564 153 R HA 0.268 4.606 4.340 -0.004 0.000 0.282 153 R C -2.887 173.224 176.300 -0.314 0.000 1.573 153 R CA -1.563 54.421 56.100 -0.195 0.000 1.588 153 R CB 0.953 31.158 30.300 -0.159 0.000 1.154 153 R HN 0.301 nan 8.270 nan 0.000 0.606 154 P HA 0.332 nan 4.420 nan 0.000 0.271 154 P C 0.041 176.977 177.300 -0.607 0.000 1.216 154 P CA 0.073 62.817 63.100 -0.593 0.000 0.776 154 P CB 1.642 33.099 31.700 -0.404 0.000 0.881 155 G N 1.187 109.321 108.800 -1.109 0.000 2.339 155 G HA2 0.238 4.196 3.960 -0.004 0.000 0.302 155 G HA3 0.238 4.196 3.960 -0.004 0.000 0.302 155 G C -2.049 172.454 174.900 -0.661 0.000 1.425 155 G CA -1.086 43.632 45.100 -0.637 0.000 0.899 155 G HN 0.335 nan 8.290 nan 0.000 0.619 156 W N 0.320 121.623 121.300 0.006 0.000 2.251 156 W HA 0.610 5.270 4.660 -0.000 0.000 0.329 156 W C 0.548 177.050 176.519 -0.027 0.000 1.234 156 W CA 0.446 57.842 57.345 0.085 0.000 1.228 156 W CB 1.667 31.224 29.460 0.161 0.000 1.135 156 W HN 0.829 nan 8.180 nan 0.000 0.576 157 A N 2.980 125.954 122.820 0.256 0.000 2.365 157 A HA 0.790 5.107 4.320 -0.004 0.000 0.318 157 A C -1.443 176.220 177.584 0.132 0.000 1.091 157 A CA -0.785 51.323 52.037 0.118 0.000 0.763 157 A CB 0.744 19.763 19.000 0.031 0.000 1.248 157 A HN 0.486 nan 8.150 nan 0.000 0.442 158 I N 2.946 123.562 120.570 0.076 0.000 2.328 158 I HA 0.267 4.435 4.170 -0.004 0.000 0.287 158 I C 0.054 176.190 176.117 0.031 0.000 1.012 158 I CA -0.248 61.081 61.300 0.048 0.000 1.195 158 I CB 1.434 39.450 38.000 0.027 0.000 1.350 158 I HN 0.768 nan 8.210 nan 0.000 0.464 159 D N 5.342 125.759 120.400 0.029 0.000 2.414 159 D HA 0.225 4.863 4.640 -0.004 0.000 0.251 159 D C 1.376 177.681 176.300 0.009 0.000 1.252 159 D CA -0.116 53.895 54.000 0.018 0.000 0.999 159 D CB 0.635 41.447 40.800 0.020 0.000 1.093 159 D HN 0.445 nan 8.370 nan 0.000 0.515 160 A N -0.083 122.741 122.820 0.005 0.000 1.948 160 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 160 A C 1.855 179.439 177.584 0.000 0.000 1.177 160 A CA 1.793 53.831 52.037 0.002 0.000 0.636 160 A CB -0.878 18.122 19.000 0.000 0.000 0.815 160 A HN 0.719 nan 8.150 nan 0.000 0.449 161 E N -1.787 118.413 120.200 0.001 0.000 2.502 161 E HA 0.268 4.616 4.350 -0.004 0.000 0.194 161 E C 1.131 177.728 176.600 -0.005 0.000 1.062 161 E CA 0.265 56.664 56.400 -0.002 0.000 0.867 161 E CB -0.115 29.584 29.700 -0.002 0.000 0.888 161 E HN 0.782 nan 8.360 nan 0.000 0.510 162 G N 2.406 111.204 108.800 -0.003 0.000 2.157 162 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.248 162 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.248 162 G C 0.264 175.157 174.900 -0.012 0.000 0.979 162 G CA 0.157 45.252 45.100 -0.008 0.000 0.650 162 G HN 0.257 nan 8.290 nan 0.000 0.529 163 R N 0.578 121.076 120.500 -0.004 0.000 2.390 163 R HA 0.469 4.807 4.340 -0.004 0.000 0.291 163 R C 0.782 177.089 176.300 0.011 0.000 1.070 163 R CA -0.653 55.445 56.100 -0.003 0.000 1.014 163 R CB 0.380 30.684 30.300 0.007 0.000 1.007 163 R HN 0.314 nan 8.270 nan 0.000 0.466 164 R N 2.624 123.116 120.500 -0.012 0.000 2.347 164 R HA 0.086 4.424 4.340 -0.004 0.000 0.304 164 R C -0.873 175.510 176.300 0.138 0.000 1.072 164 R CA 0.200 56.303 56.100 0.005 0.000 0.980 164 R CB 0.648 30.833 30.300 -0.192 0.000 0.986 164 R HN 0.826 nan 8.270 nan 0.000 0.448 165 T N 0.707 115.429 114.554 0.280 0.000 2.883 165 T HA 0.347 4.694 4.350 -0.004 0.000 0.296 165 T C -1.124 173.887 174.700 0.519 0.000 1.117 165 T CA -0.864 61.439 62.100 0.339 0.000 1.006 165 T CB 1.507 70.479 68.868 0.174 0.000 1.191 165 T HN 0.742 nan 8.240 nan 0.000 0.508 166 W N 3.396 124.801 121.300 0.175 0.000 2.413 166 W HA 0.427 5.084 4.660 -0.005 0.000 0.308 166 W C -2.943 173.548 176.519 -0.048 0.000 0.997 166 W CA -2.371 54.961 57.345 -0.022 0.000 1.447 166 W CB 0.937 30.293 29.460 -0.174 0.000 1.263 166 W HN 0.569 nan 8.180 nan 0.000 0.416 167 P HA 0.177 nan 4.420 nan 0.000 0.271 167 P C -0.430 176.665 177.300 -0.342 0.000 1.220 167 P CA 0.503 63.446 63.100 -0.262 0.000 0.768 167 P CB 1.050 32.601 31.700 -0.249 0.000 0.848 168 I N 3.900 124.391 120.570 -0.131 0.000 2.441 168 I HA 0.365 4.533 4.170 -0.004 0.000 0.295 168 I C 0.230 176.317 176.117 -0.050 0.000 0.994 168 I CA -0.453 60.815 61.300 -0.054 0.000 1.144 168 I CB 1.605 39.639 38.000 0.058 0.000 1.314 168 I HN 0.430 nan 8.210 nan 0.000 0.445 169 D N 5.404 125.775 120.400 -0.049 0.000 2.581 169 D HA 0.341 4.978 4.640 -0.004 0.000 0.232 169 D C -0.284 176.012 176.300 -0.007 0.000 1.143 169 D CA -0.763 53.219 54.000 -0.029 0.000 0.881 169 D CB 1.609 42.371 40.800 -0.063 0.000 1.500 169 D HN 0.515 nan 8.370 nan 0.000 0.458 170 R N -0.239 120.271 120.500 0.017 0.000 3.610 170 R HA -0.292 4.045 4.340 -0.004 0.000 0.274 170 R C 0.680 177.020 176.300 0.066 0.000 1.123 170 R CA 0.679 56.793 56.100 0.023 0.000 0.747 170 R CB -2.546 27.734 30.300 -0.033 0.000 1.149 170 R HN 0.582 nan 8.270 nan 0.000 0.471 171 Y N 0.646 120.959 120.300 0.022 0.000 2.207 171 Y HA -0.173 4.375 4.550 -0.004 0.000 0.287 171 Y C 1.720 177.782 175.900 0.270 0.000 1.156 171 Y CA 1.672 59.859 58.100 0.145 0.000 1.182 171 Y CB 0.255 38.794 38.460 0.133 0.000 0.979 171 Y HN 0.158 nan 8.280 nan 0.000 0.521 172 L N 0.170 121.555 121.223 0.271 0.000 2.592 172 L HA 0.137 4.475 4.340 -0.004 0.000 0.227 172 L C -0.023 176.907 176.870 0.099 0.000 1.127 172 L CA 0.349 55.285 54.840 0.161 0.000 0.884 172 L CB -0.708 41.451 42.059 0.166 0.000 1.065 172 L HN -0.045 nan 8.230 nan 0.000 0.457 173 V N 0.892 120.872 119.914 0.110 0.000 2.320 173 V HA 0.196 4.313 4.120 -0.004 0.000 0.265 173 V C 0.588 176.766 176.094 0.141 0.000 1.048 173 V CA -0.718 61.632 62.300 0.083 0.000 0.865 173 V CB 0.909 32.760 31.823 0.047 0.000 1.043 173 V HN 0.263 nan 8.190 nan 0.000 0.474 174 E N 2.826 123.085 120.200 0.098 0.000 2.319 174 E HA 0.737 5.085 4.350 -0.004 0.000 0.268 174 E C 0.552 177.205 176.600 0.089 0.000 1.050 174 E CA 0.165 56.622 56.400 0.095 0.000 0.878 174 E CB 1.797 31.485 29.700 -0.020 0.000 1.066 174 E HN 0.896 nan 8.360 nan 0.000 0.406 175 G N 1.501 110.368 108.800 0.111 0.000 2.369 175 G HA2 0.002 3.960 3.960 -0.004 0.000 0.295 175 G HA3 0.002 3.960 3.960 -0.004 0.000 0.295 175 G C -3.051 171.908 174.900 0.098 0.000 1.298 175 G CA -1.232 43.931 45.100 0.105 0.000 0.940 175 G HN 0.318 nan 8.290 nan 0.000 0.536 176 P HA 0.392 nan 4.420 nan 0.000 0.268 176 P C -0.567 176.687 177.300 -0.076 0.000 1.205 176 P CA -0.013 63.020 63.100 -0.112 0.000 0.771 176 P CB 0.485 32.124 31.700 -0.101 0.000 0.858 177 R N 2.745 123.192 120.500 -0.089 0.000 2.534 177 R HA 0.277 4.615 4.340 -0.004 0.000 0.301 177 R C 0.502 176.793 176.300 -0.014 0.000 0.961 177 R CA -0.578 55.496 56.100 -0.043 0.000 0.871 177 R CB 1.611 31.897 30.300 -0.023 0.000 1.170 177 R HN 0.436 nan 8.270 nan 0.000 0.446 178 K N 0.596 120.993 120.400 -0.004 0.000 2.437 178 K HA 0.056 4.373 4.320 -0.004 0.000 0.205 178 K C 0.949 177.623 176.600 0.123 0.000 1.026 178 K CA 0.173 56.497 56.287 0.062 0.000 1.153 178 K CB 0.666 33.152 32.500 -0.023 0.000 0.863 178 K HN 0.623 nan 8.250 nan 0.000 0.502 179 T N -1.418 113.177 114.554 0.068 0.000 3.007 179 T HA -0.076 4.272 4.350 -0.004 0.000 0.270 179 T C 1.014 175.765 174.700 0.084 0.000 1.107 179 T CA 0.979 63.105 62.100 0.045 0.000 1.118 179 T CB 0.010 68.861 68.868 -0.028 0.000 0.889 179 T HN -0.021 nan 8.240 nan 0.000 0.506 180 D N -0.819 119.668 120.400 0.145 0.000 2.402 180 D HA 0.140 4.778 4.640 -0.004 0.000 0.216 180 D C 1.061 177.465 176.300 0.174 0.000 1.128 180 D CA -0.350 53.743 54.000 0.155 0.000 0.833 180 D CB -0.262 40.659 40.800 0.201 0.000 0.971 180 D HN 0.485 nan 8.370 nan 0.000 0.503 181 W N 1.298 122.616 121.300 0.029 0.000 2.355 181 W HA -0.154 4.503 4.660 -0.004 0.000 0.309 181 W C 1.220 177.747 176.519 0.012 0.000 1.206 181 W CA 0.769 58.124 57.345 0.016 0.000 1.284 181 W CB -0.180 29.284 29.460 0.005 0.000 1.145 181 W HN -0.039 nan 8.180 nan 0.000 0.502 182 L N 0.941 122.128 121.223 -0.060 0.000 1.994 182 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 182 L C 2.887 179.651 176.870 -0.176 0.000 1.071 182 L CA 1.717 56.458 54.840 -0.165 0.000 0.745 182 L CB -1.477 40.574 42.059 -0.013 0.000 0.892 182 L HN -0.046 nan 8.230 nan 0.000 0.431 183 A N 0.013 122.786 122.820 -0.078 0.000 1.898 183 A HA -0.156 4.161 4.320 -0.004 0.000 0.216 183 A C 2.187 179.724 177.584 -0.078 0.000 1.181 183 A CA 1.595 53.600 52.037 -0.053 0.000 0.620 183 A CB -0.146 18.860 19.000 0.009 0.000 0.819 183 A HN 0.383 nan 8.150 nan 0.000 0.442 184 K N -2.434 117.915 120.400 -0.084 0.000 2.380 184 K HA 0.304 4.622 4.320 -0.004 0.000 0.198 184 K C 0.823 177.311 176.600 -0.188 0.000 1.070 184 K CA 0.438 56.678 56.287 -0.079 0.000 1.040 184 K CB 0.571 33.088 32.500 0.028 0.000 0.903 184 K HN 0.604 nan 8.250 nan 0.000 0.549 185 G N 2.376 110.951 108.800 -0.376 0.000 2.221 185 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.265 185 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.265 185 G C -0.000 174.772 174.900 -0.214 0.000 1.041 185 G CA 0.471 45.165 45.100 -0.676 0.000 0.807 185 G HN 0.261 nan 8.290 nan 0.000 0.502 186 V N -3.376 116.594 119.914 0.094 0.000 2.823 186 V HA 0.898 5.016 4.120 -0.004 0.000 0.312 186 V C 0.076 176.413 176.094 0.405 0.000 1.072 186 V CA -1.351 61.065 62.300 0.193 0.000 0.937 186 V CB 2.469 34.206 31.823 -0.143 0.000 1.013 186 V HN 0.577 nan 8.190 nan 0.000 0.430 187 V N 4.801 124.906 119.914 0.318 0.000 2.398 187 V HA 0.531 4.649 4.120 -0.004 0.000 0.286 187 V C 0.246 176.458 176.094 0.197 0.000 1.026 187 V CA -0.574 61.828 62.300 0.169 0.000 0.868 187 V CB 1.423 33.242 31.823 -0.007 0.000 0.982 187 V HN 1.140 nan 8.190 nan 0.000 0.443 188 K N 3.658 124.135 120.400 0.129 0.000 2.185 188 K HA 0.633 4.950 4.320 -0.004 0.000 0.240 188 K C -0.942 175.518 176.600 -0.234 0.000 0.983 188 K CA -0.873 55.493 56.287 0.131 0.000 0.873 188 K CB 1.778 34.409 32.500 0.218 0.000 1.118 188 K HN 0.622 nan 8.250 nan 0.000 0.441 189 H N 1.470 120.627 119.070 0.144 0.000 2.638 189 H HA 0.107 4.661 4.556 -0.004 0.000 0.317 189 H C -0.991 174.387 175.328 0.082 0.000 1.006 189 H CA -0.695 55.407 56.048 0.091 0.000 1.222 189 H CB 0.896 30.685 29.762 0.045 0.000 1.419 189 H HN 0.683 nan 8.280 nan 0.000 0.489 190 H N 3.948 123.046 119.070 0.047 0.000 2.819 190 H HA 0.273 4.827 4.556 -0.004 0.000 0.303 190 H C -0.358 174.957 175.328 -0.021 0.000 1.058 190 H CA 0.027 56.072 56.048 -0.006 0.000 1.471 190 H CB 0.289 30.025 29.762 -0.043 0.000 1.480 190 H HN 0.534 nan 8.280 nan 0.000 0.517 191 R N 3.075 123.256 120.500 -0.532 0.000 2.621 191 R HA 0.241 4.579 4.340 -0.004 0.000 0.284 191 R C -0.359 175.600 176.300 -0.568 0.000 0.998 191 R CA -0.806 55.027 56.100 -0.444 0.000 0.895 191 R CB 1.690 31.889 30.300 -0.168 0.000 1.195 191 R HN 0.822 nan 8.270 nan 0.000 0.450 192 T N -1.503 112.750 114.554 -0.501 0.000 2.813 192 T HA 0.062 4.410 4.350 -0.004 0.000 0.297 192 T C 1.561 176.151 174.700 -0.183 0.000 1.036 192 T CA -0.765 61.090 62.100 -0.407 0.000 1.044 192 T CB 0.814 69.531 68.868 -0.251 0.000 0.993 192 T HN 0.204 nan 8.240 nan 0.000 0.535 193 V N 2.393 122.248 119.914 -0.098 0.000 2.287 193 V HA -0.080 4.038 4.120 -0.004 0.000 0.248 193 V C 2.962 179.045 176.094 -0.019 0.000 1.053 193 V CA 2.380 64.641 62.300 -0.064 0.000 1.027 193 V CB -1.727 30.074 31.823 -0.037 0.000 0.646 193 V HN 1.126 nan 8.190 nan 0.000 0.447 194 G N -0.547 108.258 108.800 0.008 0.000 2.440 194 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.218 194 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.218 194 G C 1.691 176.603 174.900 0.019 0.000 1.154 194 G CA 1.611 46.722 45.100 0.019 0.000 0.767 194 G HN 0.468 nan 8.290 nan 0.000 0.552 195 T N 0.907 115.459 114.554 -0.003 0.000 2.684 195 T HA -0.132 4.216 4.350 -0.004 0.000 0.267 195 T C 2.649 177.387 174.700 0.063 0.000 1.036 195 T CA 1.858 63.963 62.100 0.008 0.000 1.148 195 T CB -0.558 68.285 68.868 -0.042 0.000 0.863 195 T HN 0.307 nan 8.240 nan 0.000 0.436 196 T N 2.444 117.040 114.554 0.069 0.000 2.708 196 T HA 0.015 4.362 4.350 -0.004 0.000 0.266 196 T C 1.995 176.806 174.700 0.184 0.000 1.037 196 T CA 0.986 63.198 62.100 0.187 0.000 1.146 196 T CB -0.464 68.501 68.868 0.163 0.000 0.865 196 T HN 0.256 nan 8.240 nan 0.000 0.435 197 L N 1.000 122.268 121.223 0.076 0.000 2.056 197 L HA -0.083 4.255 4.340 -0.004 0.000 0.207 197 L C 2.564 179.470 176.870 0.060 0.000 1.078 197 L CA 0.945 55.806 54.840 0.034 0.000 0.749 197 L CB -0.663 41.397 42.059 0.002 0.000 0.901 197 L HN 0.190 nan 8.230 nan 0.000 0.433 198 N N 0.550 119.293 118.700 0.071 0.000 2.166 198 N HA -0.149 4.589 4.740 -0.004 0.000 0.186 198 N C 1.880 177.459 175.510 0.116 0.000 1.019 198 N CA 1.529 54.624 53.050 0.076 0.000 0.856 198 N CB -0.308 38.214 38.487 0.058 0.000 0.993 198 N HN 0.315 nan 8.380 nan 0.000 0.426 199 A N 1.089 124.015 122.820 0.177 0.000 1.898 199 A HA -0.035 4.283 4.320 -0.004 0.000 0.216 199 A C 2.378 180.174 177.584 0.353 0.000 1.181 199 A CA 0.829 53.038 52.037 0.285 0.000 0.620 199 A CB -0.698 18.528 19.000 0.377 0.000 0.819 199 A HN 0.202 nan 8.150 nan 0.000 0.442 200 L N -0.620 120.711 121.223 0.181 0.000 2.017 200 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 200 L C 2.506 179.502 176.870 0.210 0.000 1.073 200 L CA 1.434 56.280 54.840 0.010 0.000 0.745 200 L CB -0.509 41.402 42.059 -0.248 0.000 0.894 200 L HN 0.384 nan 8.230 nan 0.000 0.432 201 I N -0.672 119.978 120.570 0.135 0.000 2.179 201 I HA -0.310 3.857 4.170 -0.004 0.000 0.242 201 I C 2.815 178.981 176.117 0.081 0.000 1.088 201 I CA 1.236 62.602 61.300 0.111 0.000 1.357 201 I CB -0.328 37.716 38.000 0.073 0.000 1.051 201 I HN 0.210 nan 8.210 nan 0.000 0.409 202 R N 0.605 121.156 120.500 0.085 0.000 2.120 202 R HA -0.132 4.206 4.340 -0.004 0.000 0.234 202 R C 2.132 178.447 176.300 0.025 0.000 1.123 202 R CA 1.553 57.685 56.100 0.053 0.000 0.975 202 R CB -0.040 30.300 30.300 0.067 0.000 0.866 202 R HN 0.229 nan 8.270 nan 0.000 0.446 203 S N -1.129 114.620 115.700 0.081 0.000 2.561 203 S HA 0.094 4.562 4.470 -0.004 0.000 0.225 203 S C 1.034 175.435 174.600 -0.332 0.000 0.977 203 S CA 0.793 59.003 58.200 0.017 0.000 0.926 203 S CB 0.793 64.167 63.200 0.290 0.000 0.769 203 S HN 0.718 nan 8.310 nan 0.000 0.533 204 G N 0.345 108.985 108.800 -0.267 0.000 2.184 204 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.206 204 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.206 204 G C -0.070 174.719 174.900 -0.185 0.000 0.995 204 G CA -0.683 44.156 45.100 -0.435 0.000 0.651 204 G HN 0.385 nan 8.290 nan 0.000 0.511 205 F N 1.523 121.507 119.950 0.057 0.000 2.377 205 F HA 0.719 5.244 4.527 -0.003 0.000 0.328 205 F C 0.819 176.650 175.800 0.051 0.000 1.094 205 F CA -0.048 58.015 58.000 0.104 0.000 1.093 205 F CB 1.629 40.677 39.000 0.079 0.000 1.214 205 F HN 0.264 nan 8.300 nan 0.000 0.518 206 A N 3.569 126.550 122.820 0.269 0.000 2.292 206 A HA 0.620 4.938 4.320 -0.004 0.000 0.319 206 A C -0.560 177.114 177.584 0.150 0.000 1.206 206 A CA -0.683 51.450 52.037 0.159 0.000 0.835 206 A CB 0.170 19.240 19.000 0.117 0.000 1.164 206 A HN 0.521 nan 8.150 nan 0.000 0.505 207 I N 2.336 122.959 120.570 0.088 0.000 2.533 207 I HA 0.070 4.238 4.170 -0.004 0.000 0.284 207 I C 1.180 177.332 176.117 0.058 0.000 1.109 207 I CA 0.661 61.986 61.300 0.041 0.000 1.412 207 I CB 0.523 38.524 38.000 0.001 0.000 1.396 207 I HN 1.053 nan 8.210 nan 0.000 0.543 208 E N 4.741 124.984 120.200 0.071 0.000 2.206 208 E HA 0.019 4.367 4.350 -0.004 0.000 0.195 208 E C -0.299 176.374 176.600 0.121 0.000 0.935 208 E CA 0.278 56.743 56.400 0.108 0.000 0.875 208 E CB 0.624 30.424 29.700 0.167 0.000 0.841 208 E HN 0.720 nan 8.360 nan 0.000 0.477 209 H N -1.054 117.987 119.070 -0.049 0.000 3.086 209 H HA 0.399 4.953 4.556 -0.004 0.000 0.353 209 H C -1.977 173.282 175.328 -0.115 0.000 1.134 209 H CA -0.736 55.270 56.048 -0.070 0.000 1.248 209 H CB 1.747 31.464 29.762 -0.074 0.000 1.878 209 H HN -0.095 nan 8.280 nan 0.000 0.527 210 V N 4.364 124.032 119.914 -0.410 0.000 2.577 210 V HA 0.377 4.495 4.120 -0.004 0.000 0.303 210 V C -0.536 175.377 176.094 -0.302 0.000 1.042 210 V CA -0.662 61.475 62.300 -0.272 0.000 0.872 210 V CB 1.664 33.372 31.823 -0.191 0.000 0.998 210 V HN 0.808 nan 8.190 nan 0.000 0.423 211 E N 2.878 123.005 120.200 -0.121 0.000 2.263 211 E HA 0.448 4.796 4.350 -0.004 0.000 0.268 211 E C -1.032 175.607 176.600 0.065 0.000 0.884 211 E CA -0.577 55.811 56.400 -0.020 0.000 0.766 211 E CB 1.789 31.555 29.700 0.110 0.000 1.196 211 E HN 0.763 nan 8.360 nan 0.000 0.416 212 E N 4.037 124.287 120.200 0.082 0.000 2.046 212 E HA 0.121 4.469 4.350 -0.004 0.000 0.279 212 E C -0.661 176.002 176.600 0.105 0.000 0.989 212 E CA -0.538 55.956 56.400 0.156 0.000 0.798 212 E CB 0.605 30.389 29.700 0.140 0.000 1.086 212 E HN 0.355 nan 8.360 nan 0.000 0.399 213 F N 3.615 123.597 119.950 0.053 0.000 2.623 213 F HA 0.005 4.530 4.527 -0.003 0.000 0.383 213 F C -0.371 175.429 175.800 0.000 0.000 1.077 213 F CA -0.537 57.490 58.000 0.046 0.000 1.268 213 F CB 0.410 39.490 39.000 0.133 0.000 1.053 213 F HN 0.419 nan 8.300 nan 0.000 0.571 214 C N 10.053 128.779 119.300 -0.957 0.000 2.446 214 C HA 0.569 5.027 4.460 -0.004 0.000 0.329 214 C C -2.448 171.904 174.990 -1.064 0.000 1.166 214 C CA -1.773 56.712 59.018 -0.890 0.000 1.341 214 C CB 0.816 28.328 27.740 -0.381 0.000 1.970 214 C HN 0.810 nan 8.230 nan 0.000 0.452 215 P HA 0.220 nan 4.420 nan 0.000 0.271 215 P C 0.039 177.235 177.300 -0.173 0.000 1.218 215 P CA 0.461 63.346 63.100 -0.359 0.000 0.780 215 P CB 0.708 32.337 31.700 -0.118 0.000 0.901 216 T N -1.402 113.122 114.554 -0.050 0.000 2.828 216 T HA 0.106 4.454 4.350 -0.004 0.000 0.290 216 T C 0.935 175.617 174.700 -0.031 0.000 1.019 216 T CA -0.346 61.732 62.100 -0.037 0.000 1.031 216 T CB 0.253 69.119 68.868 -0.003 0.000 1.001 216 T HN 0.206 nan 8.240 nan 0.000 0.531 217 D N 1.160 121.542 120.400 -0.031 0.000 2.123 217 D HA -0.079 4.559 4.640 -0.004 0.000 0.196 217 D C 2.334 178.627 176.300 -0.011 0.000 0.992 217 D CA 1.754 55.739 54.000 -0.025 0.000 0.833 217 D CB -0.805 39.981 40.800 -0.024 0.000 0.954 217 D HN 0.762 nan 8.370 nan 0.000 0.455 218 A N 0.637 123.455 122.820 -0.003 0.000 1.933 218 A HA -0.244 4.074 4.320 -0.004 0.000 0.218 218 A C 2.121 179.715 177.584 0.016 0.000 1.175 218 A CA 1.497 53.538 52.037 0.006 0.000 0.628 218 A CB -0.592 18.414 19.000 0.009 0.000 0.814 218 A HN 0.235 nan 8.150 nan 0.000 0.444 219 Q N -0.672 119.143 119.800 0.024 0.000 2.084 219 Q HA -0.090 4.247 4.340 -0.004 0.000 0.202 219 Q C 2.008 178.027 176.000 0.033 0.000 0.978 219 Q CA 1.487 57.316 55.803 0.043 0.000 0.844 219 Q CB -0.289 28.496 28.738 0.079 0.000 0.898 219 Q HN 0.756 nan 8.270 nan 0.000 0.426 220 I N 0.171 120.749 120.570 0.013 0.000 2.315 220 I HA -0.241 3.926 4.170 -0.004 0.000 0.248 220 I C 2.086 178.204 176.117 0.001 0.000 1.117 220 I CA 1.048 62.349 61.300 0.002 0.000 1.404 220 I CB -0.265 37.724 38.000 -0.019 0.000 1.071 220 I HN 0.189 nan 8.210 nan 0.000 0.419 221 T N 0.699 115.254 114.554 0.002 0.000 2.777 221 T HA -0.112 4.236 4.350 -0.004 0.000 0.266 221 T C 2.059 176.764 174.700 0.008 0.000 1.040 221 T CA 1.421 63.522 62.100 0.002 0.000 1.141 221 T CB -0.236 68.633 68.868 0.001 0.000 0.868 221 T HN 0.467 nan 8.240 nan 0.000 0.444 222 A N 1.361 124.190 122.820 0.014 0.000 1.929 222 A HA 0.067 4.385 4.320 -0.004 0.000 0.216 222 A C 1.489 179.085 177.584 0.020 0.000 1.176 222 A CA 0.831 52.879 52.037 0.019 0.000 0.628 222 A CB -0.026 18.990 19.000 0.026 0.000 0.816 222 A HN 0.374 nan 8.150 nan 0.000 0.444 223 R N -0.887 119.627 120.500 0.023 0.000 2.547 223 R HA 0.254 4.592 4.340 -0.004 0.000 0.280 223 R C -2.430 173.881 176.300 0.018 0.000 1.630 223 R CA -1.720 54.395 56.100 0.026 0.000 1.470 223 R CB 1.082 31.407 30.300 0.041 0.000 1.178 223 R HN 0.134 nan 8.270 nan 0.000 0.591 224 P HA -0.284 nan 4.420 nan 0.000 0.217 224 P C 1.219 178.513 177.300 -0.009 0.000 1.148 224 P CA 1.274 64.371 63.100 -0.005 0.000 0.834 224 P CB 0.296 31.991 31.700 -0.008 0.000 0.783 225 E N 0.285 120.487 120.200 0.003 0.000 2.265 225 E HA -0.163 4.185 4.350 -0.004 0.000 0.196 225 E C 1.714 178.321 176.600 0.012 0.000 0.996 225 E CA 1.070 57.474 56.400 0.006 0.000 0.832 225 E CB -1.296 28.420 29.700 0.026 0.000 0.756 225 E HN 0.318 nan 8.360 nan 0.000 0.491 226 L N 0.641 121.878 121.223 0.023 0.000 2.465 226 L HA 0.015 4.353 4.340 -0.004 0.000 0.224 226 L C 2.692 179.553 176.870 -0.015 0.000 1.145 226 L CA 0.547 55.405 54.840 0.031 0.000 0.834 226 L CB -0.532 41.561 42.059 0.056 0.000 0.944 226 L HN 0.128 nan 8.230 nan 0.000 0.451 227 A N 1.392 124.189 122.820 -0.038 0.000 1.948 227 A HA -0.268 4.050 4.320 -0.004 0.000 0.220 227 A C 2.248 179.773 177.584 -0.098 0.000 1.177 227 A CA 2.067 54.063 52.037 -0.068 0.000 0.636 227 A CB -0.519 18.438 19.000 -0.071 0.000 0.815 227 A HN 0.672 nan 8.150 nan 0.000 0.449 228 E N -0.414 119.711 120.200 -0.125 0.000 2.265 228 E HA -0.206 4.141 4.350 -0.004 0.000 0.196 228 E C 1.081 177.663 176.600 -0.029 0.000 0.996 228 E CA 1.121 57.391 56.400 -0.217 0.000 0.832 228 E CB -0.303 29.158 29.700 -0.397 0.000 0.756 228 E HN 0.573 nan 8.360 nan 0.000 0.491 229 E N 1.080 121.283 120.200 0.005 0.000 2.338 229 E HA -0.077 4.271 4.350 -0.004 0.000 0.197 229 E C 2.138 178.690 176.600 -0.079 0.000 1.007 229 E CA 0.460 56.854 56.400 -0.010 0.000 0.849 229 E CB -0.143 29.530 29.700 -0.044 0.000 0.774 229 E HN 0.482 nan 8.360 nan 0.000 0.506 230 L N 0.893 122.068 121.223 -0.080 0.000 2.275 230 L HA -0.154 4.183 4.340 -0.004 0.000 0.215 230 L C 1.731 178.572 176.870 -0.049 0.000 1.119 230 L CA 0.883 55.669 54.840 -0.090 0.000 0.790 230 L CB -0.228 41.782 42.059 -0.083 0.000 0.919 230 L HN -0.029 nan 8.230 nan 0.000 0.443 231 D N 0.365 120.777 120.400 0.020 0.000 2.183 231 D HA -0.013 4.625 4.640 -0.004 0.000 0.205 231 D C 0.667 177.010 176.300 0.072 0.000 0.962 231 D CA 0.694 54.751 54.000 0.096 0.000 0.849 231 D CB 0.308 41.236 40.800 0.213 0.000 0.978 231 D HN 0.346 nan 8.370 nan 0.000 0.488 232 R N -0.162 120.337 120.500 -0.002 0.000 2.604 232 R HA 0.483 4.821 4.340 -0.004 0.000 0.270 232 R C -3.003 173.087 176.300 -0.349 0.000 1.052 232 R CA -1.341 54.616 56.100 -0.239 0.000 0.902 232 R CB 1.001 31.010 30.300 -0.486 0.000 1.233 232 R HN -0.248 nan 8.270 nan 0.000 0.455 236 L N 3.762 125.163 121.223 0.296 0.000 2.296 236 L HA 0.791 5.129 4.340 -0.004 0.000 0.286 236 L C -1.426 175.431 176.870 -0.023 0.000 1.023 236 L CA -0.384 54.529 54.840 0.122 0.000 0.812 236 L CB 1.173 43.205 42.059 -0.046 0.000 1.223 236 L HN 0.527 nan 8.230 nan 0.000 0.421 237 L N 6.152 127.328 121.223 -0.079 0.000 2.313 237 L HA 0.744 5.082 4.340 -0.004 0.000 0.283 237 L C -0.957 175.709 176.870 -0.341 0.000 1.013 237 L CA -0.874 53.835 54.840 -0.219 0.000 0.816 237 L CB 1.801 43.800 42.059 -0.100 0.000 1.236 237 L HN 0.314 nan 8.230 nan 0.000 0.419 238 V N 1.320 120.834 119.914 -0.666 0.000 2.709 238 V HA 0.546 4.664 4.120 -0.004 0.000 0.308 238 V C -0.267 175.452 176.094 -0.625 0.000 1.062 238 V CA -0.551 61.337 62.300 -0.687 0.000 0.901 238 V CB 2.274 33.491 31.823 -1.010 0.000 1.003 238 V HN 0.871 nan 8.190 nan 0.000 0.425 239 S N 2.651 118.171 115.700 -0.299 0.000 2.502 239 S HA 0.950 5.418 4.470 -0.004 0.000 0.304 239 S C -0.528 174.035 174.600 -0.062 0.000 1.097 239 S CA -0.333 57.776 58.200 -0.152 0.000 1.045 239 S CB 1.975 65.144 63.200 -0.053 0.000 1.019 239 S HN 1.500 nan 8.310 nan 0.000 0.481 240 A N 2.605 125.424 122.820 -0.002 0.000 2.435 240 A HA 0.865 5.183 4.320 -0.004 0.000 0.304 240 A C -0.503 177.253 177.584 0.287 0.000 1.064 240 A CA -0.989 51.089 52.037 0.068 0.000 0.727 240 A CB 1.636 20.516 19.000 -0.199 0.000 1.284 240 A HN 0.937 nan 8.150 nan 0.000 0.415 241 R N 0.318 121.004 120.500 0.309 0.000 2.637 241 R HA 0.636 4.974 4.340 -0.004 0.000 0.291 241 R C -0.161 176.280 176.300 0.236 0.000 0.963 241 R CA -0.639 55.537 56.100 0.127 0.000 0.901 241 R CB 1.386 31.666 30.300 -0.033 0.000 1.160 241 R HN 0.963 nan 8.270 nan 0.000 0.457 242 R N 0.000 120.534 120.500 0.057 0.000 2.786 242 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 242 R CA 0.000 56.037 56.100 -0.106 0.000 0.921 242 R CB 0.000 30.018 30.300 -0.469 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535