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_B DATA FIRST_RESID 24 DATA SEQUENCE GLDGAAEWPA LRAXLPEVGG LRIVDLGCGF GWFCRWAHEH GASYVLGLDL DATA SEQUENCE SEKXLARARA AGPDTGITYE RADLDKLHLP QDSFDLAYSS LALHYVEDVA DATA SEQUENCE RLFRTVHQAL SPGGHFVFST EHPIYXAPAR PGWAIXXXGR 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 -0.003 0.000 0.244 24 G C 0.000 174.346 174.900 -0.923 0.000 0.946 24 G CA 0.000 44.067 45.100 -1.722 0.000 0.502 25 L N 1.853 122.612 121.223 -0.773 0.000 2.083 25 L HA 0.067 4.406 4.340 -0.003 0.000 0.209 25 L C 3.115 179.767 176.870 -0.364 0.000 1.083 25 L CA 2.254 56.672 54.840 -0.703 0.000 0.752 25 L CB -0.930 40.424 42.059 -1.175 0.000 0.899 25 L HN 0.533 nan 8.230 nan 0.000 0.433 26 D N 0.020 120.280 120.400 -0.232 0.000 2.182 26 D HA -0.106 4.533 4.640 -0.003 0.000 0.201 26 D C 2.198 178.465 176.300 -0.055 0.000 0.986 26 D CA 1.283 55.249 54.000 -0.055 0.000 0.847 26 D CB -0.808 39.969 40.800 -0.038 0.000 0.942 26 D HN 0.481 nan 8.370 nan 0.000 0.467 27 G N -0.340 108.376 108.800 -0.141 0.000 2.421 27 G HA2 0.320 4.279 3.960 -0.003 0.000 0.217 27 G HA3 0.320 4.279 3.960 -0.003 0.000 0.217 27 G C 1.164 176.036 174.900 -0.048 0.000 1.143 27 G CA 0.935 45.978 45.100 -0.095 0.000 0.784 27 G HN 0.917 nan 8.290 nan 0.000 0.541 28 A N 0.729 123.504 122.820 -0.075 0.000 2.444 28 A HA 0.629 4.948 4.320 -0.003 0.000 0.287 28 A C 1.739 179.339 177.584 0.027 0.000 1.195 28 A CA 0.590 52.608 52.037 -0.032 0.000 0.858 28 A CB 0.388 19.341 19.000 -0.078 0.000 1.117 28 A HN 0.692 nan 8.150 nan 0.000 0.521 29 A N 2.593 125.455 122.820 0.071 0.000 1.940 29 A HA -0.156 4.163 4.320 -0.003 0.000 0.219 29 A C 1.905 179.457 177.584 -0.053 0.000 1.176 29 A CA 1.786 53.909 52.037 0.143 0.000 0.631 29 A CB -0.221 18.970 19.000 0.318 0.000 0.814 29 A HN 0.890 nan 8.150 nan 0.000 0.446 30 E N -0.649 119.315 120.200 -0.392 0.000 2.435 30 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 30 E C 1.803 178.089 176.600 -0.523 0.000 1.029 30 E CA 0.449 56.222 56.400 -1.046 0.000 0.865 30 E CB -0.772 28.279 29.700 -1.082 0.000 0.833 30 E HN 0.874 nan 8.360 nan 0.000 0.510 31 W N 2.601 123.663 121.300 -0.397 0.000 2.333 31 W HA -0.118 4.540 4.660 -0.003 0.000 0.316 31 W C -1.073 175.286 176.519 -0.267 0.000 1.215 31 W CA 1.752 58.917 57.345 -0.299 0.000 1.278 31 W CB -1.302 28.011 29.460 -0.246 0.000 1.154 31 W HN 0.105 nan 8.180 nan 0.000 0.486 32 P HA -0.192 nan 4.420 nan 0.000 0.216 32 P C 1.753 178.773 177.300 -0.466 0.000 1.153 32 P CA 3.326 66.092 63.100 -0.556 0.000 0.858 32 P CB -0.559 31.005 31.700 -0.227 0.000 0.789 33 A N -0.960 121.653 122.820 -0.345 0.000 1.902 33 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 33 A C 2.162 179.553 177.584 -0.322 0.000 1.181 33 A CA 1.490 53.378 52.037 -0.248 0.000 0.623 33 A CB -1.631 17.272 19.000 -0.161 0.000 0.818 33 A HN 0.133 nan 8.150 nan 0.000 0.443 34 L N -0.337 120.644 121.223 -0.404 0.000 2.056 34 L HA -0.055 4.284 4.340 -0.003 0.000 0.207 34 L C 2.497 179.094 176.870 -0.456 0.000 1.078 34 L CA 2.148 56.785 54.840 -0.338 0.000 0.749 34 L CB -0.606 41.333 42.059 -0.200 0.000 0.901 34 L HN 0.485 nan 8.230 nan 0.000 0.433 35 R N -0.136 119.825 120.500 -0.898 0.000 2.091 35 R HA -0.085 4.254 4.340 -0.003 0.000 0.238 35 R C 1.216 177.215 176.300 -0.503 0.000 1.136 35 R CA 0.917 56.399 56.100 -1.029 0.000 0.959 35 R CB -0.369 28.958 30.300 -1.622 0.000 0.856 35 R HN 0.436 nan 8.270 nan 0.000 0.437 39 P HA 0.213 nan 4.420 nan 0.000 0.277 39 P C -0.975 176.351 177.300 0.043 0.000 1.271 39 P CA -0.436 62.611 63.100 -0.087 0.000 0.795 39 P CB 0.582 32.224 31.700 -0.096 0.000 1.101 40 E N 0.220 120.446 120.200 0.043 0.000 2.417 40 E HA 0.020 4.368 4.350 -0.003 0.000 0.261 40 E C 1.115 177.771 176.600 0.092 0.000 1.000 40 E CA 0.084 56.523 56.400 0.065 0.000 0.919 40 E CB 0.821 30.547 29.700 0.043 0.000 0.955 40 E HN 0.290 nan 8.360 nan 0.000 0.455 41 V N 1.437 121.409 119.914 0.097 0.000 3.406 41 V HA 0.173 4.291 4.120 -0.003 0.000 0.263 41 V C 1.011 177.128 176.094 0.038 0.000 1.172 41 V CA 0.480 62.839 62.300 0.098 0.000 1.140 41 V CB -0.344 31.545 31.823 0.111 0.000 0.784 41 V HN 0.497 nan 8.190 nan 0.000 0.467 42 G N 0.607 109.413 108.800 0.010 0.000 2.272 42 G HA2 0.408 4.367 3.960 -0.003 0.000 0.247 42 G HA3 0.408 4.367 3.960 -0.003 0.000 0.247 42 G C 1.179 176.088 174.900 0.015 0.000 1.272 42 G CA 0.406 45.499 45.100 -0.012 0.000 0.921 42 G HN 1.633 nan 8.290 nan 0.000 0.495 43 G N 1.242 110.048 108.800 0.010 0.000 2.162 43 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 43 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 43 G C 0.448 175.384 174.900 0.061 0.000 0.976 43 G CA 0.510 45.627 45.100 0.029 0.000 0.655 43 G HN 0.739 nan 8.290 nan 0.000 0.533 44 L N -0.320 120.954 121.223 0.086 0.000 2.399 44 L HA 0.586 4.924 4.340 -0.003 0.000 0.265 44 L C 1.004 177.975 176.870 0.169 0.000 1.089 44 L CA -0.971 53.948 54.840 0.132 0.000 0.802 44 L CB 0.992 43.151 42.059 0.167 0.000 1.180 44 L HN 0.075 nan 8.230 nan 0.000 0.454 45 R N 2.580 123.205 120.500 0.209 0.000 2.229 45 R HA 0.608 4.947 4.340 -0.003 0.000 0.328 45 R C -0.931 175.637 176.300 0.447 0.000 1.009 45 R CA -0.220 56.064 56.100 0.307 0.000 0.864 45 R CB 0.923 31.335 30.300 0.187 0.000 1.085 45 R HN 0.460 nan 8.270 nan 0.000 0.453 46 I N 2.536 123.362 120.570 0.428 0.000 2.545 46 I HA 0.336 4.504 4.170 -0.003 0.000 0.292 46 I C -0.742 175.485 176.117 0.184 0.000 1.040 46 I CA -1.207 60.303 61.300 0.351 0.000 1.068 46 I CB 2.299 40.475 38.000 0.293 0.000 1.251 46 I HN 0.247 nan 8.210 nan 0.000 0.424 47 V N 5.030 124.891 119.914 -0.087 0.000 2.448 47 V HA 0.431 4.549 4.120 -0.003 0.000 0.295 47 V C -1.183 174.891 176.094 -0.034 0.000 1.025 47 V CA -0.190 61.890 62.300 -0.367 0.000 0.859 47 V CB 1.922 33.094 31.823 -1.085 0.000 0.988 47 V HN 0.725 nan 8.190 nan 0.000 0.431 48 D N 6.142 126.573 120.400 0.052 0.000 2.427 48 D HA 0.332 4.971 4.640 -0.003 0.000 0.226 48 D C -0.476 175.886 176.300 0.103 0.000 1.076 48 D CA -0.180 53.937 54.000 0.194 0.000 0.849 48 D CB 1.035 42.044 40.800 0.347 0.000 1.052 48 D HN 0.536 nan 8.370 nan 0.000 0.515 49 L N 3.549 124.815 121.223 0.072 0.000 2.283 49 L HA 0.463 4.802 4.340 -0.003 0.000 0.287 49 L C 1.299 178.201 176.870 0.052 0.000 1.073 49 L CA -0.568 54.295 54.840 0.038 0.000 0.822 49 L CB 1.006 43.079 42.059 0.023 0.000 1.186 49 L HN 0.716 nan 8.230 nan 0.000 0.436 50 G N 2.167 111.009 108.800 0.070 0.000 2.401 50 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.283 50 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.283 50 G C 0.723 175.700 174.900 0.127 0.000 1.117 50 G CA 0.004 45.154 45.100 0.084 0.000 1.051 50 G HN 0.967 nan 8.290 nan 0.000 0.510 51 C N -0.533 118.861 119.300 0.157 0.000 2.456 51 C HA 0.481 4.940 4.460 -0.003 0.000 0.279 51 C C 2.729 177.834 174.990 0.192 0.000 1.427 51 C CA 0.680 59.829 59.018 0.218 0.000 1.778 51 C CB -1.269 26.632 27.740 0.269 0.000 1.842 51 C HN 2.487 nan 8.230 nan 0.000 0.531 52 G N 1.113 109.999 108.800 0.143 0.000 2.651 52 G HA2 -0.433 3.526 3.960 -0.003 0.000 0.315 52 G HA3 -0.433 3.526 3.960 -0.003 0.000 0.315 52 G C 0.343 175.290 174.900 0.077 0.000 1.258 52 G CA 0.821 45.999 45.100 0.130 0.000 1.002 52 G HN 0.761 nan 8.290 nan 0.000 0.551 53 F N 3.318 123.195 119.950 -0.122 0.000 2.641 53 F HA 0.335 4.861 4.527 -0.003 0.000 0.298 53 F C 2.167 177.701 175.800 -0.444 0.000 1.146 53 F CA 1.674 59.460 58.000 -0.357 0.000 1.464 53 F CB -0.303 38.401 39.000 -0.493 0.000 1.101 53 F HN 1.844 nan 8.300 nan 0.000 0.585 54 G N -0.913 107.733 108.800 -0.257 0.000 2.132 54 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.228 54 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.228 54 G C 0.870 175.715 174.900 -0.091 0.000 1.000 54 G CA 0.159 45.201 45.100 -0.096 0.000 0.693 54 G HN 0.509 nan 8.290 nan 0.000 0.515 55 W N -0.648 120.676 121.300 0.041 0.000 2.318 55 W HA 0.028 4.686 4.660 -0.003 0.000 0.313 55 W C 2.215 178.722 176.519 -0.020 0.000 1.221 55 W CA 1.291 58.639 57.345 0.006 0.000 1.266 55 W CB -0.528 28.930 29.460 -0.004 0.000 1.150 55 W HN 0.321 nan 8.180 nan 0.000 0.496 56 F N 0.250 120.262 119.950 0.103 0.000 2.146 56 F HA -0.197 4.328 4.527 -0.002 0.000 0.298 56 F C 2.258 178.110 175.800 0.087 0.000 1.096 56 F CA 1.509 59.468 58.000 -0.069 0.000 1.275 56 F CB -0.882 37.955 39.000 -0.272 0.000 1.008 56 F HN -0.181 nan 8.300 nan 0.000 0.480 57 C N 1.066 120.407 119.300 0.069 0.000 2.413 57 C HA -0.186 4.272 4.460 -0.003 0.000 0.276 57 C C 2.830 177.770 174.990 -0.082 0.000 1.236 57 C CA 1.356 60.350 59.018 -0.040 0.000 1.735 57 C CB -1.347 26.400 27.740 0.012 0.000 2.031 57 C HN 0.451 nan 8.230 nan 0.000 0.474 58 R N -1.132 119.362 120.500 -0.010 0.000 2.075 58 R HA -0.178 4.161 4.340 -0.003 0.000 0.232 58 R C 2.120 178.463 176.300 0.071 0.000 1.126 58 R CA 1.875 57.993 56.100 0.029 0.000 0.963 58 R CB -0.436 29.874 30.300 0.016 0.000 0.858 58 R HN 0.759 nan 8.270 nan 0.000 0.435 59 W N 1.426 122.649 121.300 -0.127 0.000 2.335 59 W HA -0.232 4.426 4.660 -0.002 0.000 0.311 59 W C 2.239 178.704 176.519 -0.091 0.000 1.213 59 W CA 2.049 59.342 57.345 -0.088 0.000 1.274 59 W CB -0.321 28.999 29.460 -0.234 0.000 1.148 59 W HN 0.091 nan 8.180 nan 0.000 0.498 60 A N -0.638 122.042 122.820 -0.233 0.000 1.902 60 A HA -0.297 4.022 4.320 -0.003 0.000 0.217 60 A C 1.806 179.242 177.584 -0.247 0.000 1.181 60 A CA 2.200 54.016 52.037 -0.369 0.000 0.623 60 A CB -1.546 17.193 19.000 -0.435 0.000 0.818 60 A HN 0.650 nan 8.150 nan 0.000 0.443 61 H N 0.014 118.946 119.070 -0.229 0.000 2.290 61 H HA -0.124 4.431 4.556 -0.003 0.000 0.298 61 H C 1.879 177.092 175.328 -0.192 0.000 1.087 61 H CA 2.213 58.159 56.048 -0.171 0.000 1.291 61 H CB -0.278 29.401 29.762 -0.138 0.000 1.369 61 H HN 0.592 nan 8.280 nan 0.000 0.492 62 E N -0.908 119.109 120.200 -0.305 0.000 2.160 62 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 62 E C 1.039 177.281 176.600 -0.597 0.000 0.991 62 E CA 1.291 57.442 56.400 -0.415 0.000 0.810 62 E CB -0.040 29.495 29.700 -0.275 0.000 0.742 62 E HN 0.719 nan 8.360 nan 0.000 0.466 63 H N -1.345 117.384 119.070 -0.569 0.000 2.538 63 H HA 0.235 4.789 4.556 -0.002 0.000 0.286 63 H C 0.843 175.951 175.328 -0.368 0.000 1.035 63 H CA 0.510 56.233 56.048 -0.543 0.000 1.169 63 H CB 0.705 29.928 29.762 -0.897 0.000 1.417 63 H HN 0.264 nan 8.280 nan 0.000 0.567 64 G N -0.075 108.555 108.800 -0.283 0.000 2.132 64 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.234 64 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.234 64 G C 0.482 175.311 174.900 -0.118 0.000 0.989 64 G CA -0.041 44.939 45.100 -0.200 0.000 0.676 64 G HN 0.683 nan 8.290 nan 0.000 0.522 65 A N 0.261 123.018 122.820 -0.105 0.000 2.520 65 A HA 0.664 4.983 4.320 -0.003 0.000 0.245 65 A C 1.618 179.220 177.584 0.031 0.000 1.072 65 A CA 1.264 53.295 52.037 -0.010 0.000 0.761 65 A CB 0.347 19.350 19.000 0.004 0.000 1.004 65 A HN 0.954 nan 8.150 nan 0.000 0.499 66 S N 0.373 116.117 115.700 0.073 0.000 2.368 66 S HA -0.003 4.465 4.470 -0.003 0.000 0.224 66 S C 0.130 174.848 174.600 0.197 0.000 1.029 66 S CA 1.578 59.839 58.200 0.102 0.000 0.988 66 S CB -0.225 63.028 63.200 0.088 0.000 0.838 66 S HN 0.774 nan 8.310 nan 0.000 0.462 67 Y N 0.318 120.651 120.300 0.056 0.000 2.479 67 Y HA 0.539 5.087 4.550 -0.002 0.000 0.338 67 Y C -1.756 174.212 175.900 0.113 0.000 1.055 67 Y CA -1.301 56.837 58.100 0.064 0.000 1.023 67 Y CB 1.275 39.757 38.460 0.036 0.000 1.287 67 Y HN -0.211 nan 8.280 nan 0.000 0.447 68 V N 7.234 126.814 119.914 -0.557 0.000 2.483 68 V HA 0.445 4.563 4.120 -0.003 0.000 0.297 68 V C -1.278 174.356 176.094 -0.766 0.000 1.027 68 V CA -0.737 61.278 62.300 -0.475 0.000 0.855 68 V CB 1.609 33.288 31.823 -0.239 0.000 0.995 68 V HN 0.650 nan 8.190 nan 0.000 0.424 69 L N 4.775 125.676 121.223 -0.538 0.000 2.298 69 L HA 0.889 5.227 4.340 -0.003 0.000 0.284 69 L C 0.424 177.171 176.870 -0.205 0.000 1.013 69 L CA 0.183 54.820 54.840 -0.339 0.000 0.824 69 L CB 1.215 43.252 42.059 -0.036 0.000 1.221 69 L HN 0.710 nan 8.230 nan 0.000 0.418 70 G N 6.324 114.983 108.800 -0.235 0.000 2.335 70 G HA2 0.588 4.546 3.960 -0.003 0.000 0.316 70 G HA3 0.588 4.546 3.960 -0.003 0.000 0.316 70 G C -1.163 173.803 174.900 0.111 0.000 1.129 70 G CA -0.507 44.580 45.100 -0.022 0.000 0.899 70 G HN 0.570 nan 8.290 nan 0.000 0.448 71 L N 2.005 123.291 121.223 0.105 0.000 2.341 71 L HA 0.604 4.942 4.340 -0.003 0.000 0.278 71 L C -0.757 176.174 176.870 0.101 0.000 1.005 71 L CA -0.762 54.135 54.840 0.095 0.000 0.818 71 L CB 2.418 44.505 42.059 0.046 0.000 1.259 71 L HN 0.518 nan 8.230 nan 0.000 0.418 72 D N 0.652 121.107 120.400 0.091 0.000 2.602 72 D HA 0.276 4.915 4.640 -0.003 0.000 0.236 72 D C 0.048 176.375 176.300 0.045 0.000 1.209 72 D CA -0.651 53.389 54.000 0.067 0.000 0.831 72 D CB 2.223 43.063 40.800 0.066 0.000 1.478 72 D HN 0.283 nan 8.370 nan 0.000 0.438 73 L N 1.351 122.590 121.223 0.027 0.000 2.217 73 L HA 0.262 4.601 4.340 -0.003 0.000 0.211 73 L C 0.511 177.388 176.870 0.012 0.000 1.107 73 L CA 1.154 56.004 54.840 0.016 0.000 0.783 73 L CB -0.085 41.973 42.059 -0.001 0.000 0.919 73 L HN 0.301 nan 8.230 nan 0.000 0.442 74 S N -0.630 115.074 115.700 0.008 0.000 2.411 74 S HA 0.110 4.579 4.470 -0.003 0.000 0.294 74 S C 1.036 175.637 174.600 0.001 0.000 1.115 74 S CA -0.488 57.712 58.200 0.001 0.000 1.071 74 S CB 0.833 64.030 63.200 -0.004 0.000 0.967 74 S HN 0.355 nan 8.310 nan 0.000 0.488 75 E N 5.140 125.341 120.200 0.002 0.000 2.110 75 E HA -0.045 4.303 4.350 -0.003 0.000 0.193 75 E C 0.525 177.117 176.600 -0.014 0.000 0.988 75 E CA 1.468 57.868 56.400 -0.000 0.000 0.804 75 E CB 0.047 29.750 29.700 0.005 0.000 0.745 75 E HN 0.680 nan 8.360 nan 0.000 0.458 79 A N 0.944 123.693 122.820 -0.119 0.000 1.902 79 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 79 A C 2.145 179.667 177.584 -0.104 0.000 1.181 79 A CA 2.032 54.015 52.037 -0.090 0.000 0.623 79 A CB -0.402 18.573 19.000 -0.042 0.000 0.818 79 A HN 0.380 nan 8.150 nan 0.000 0.443 80 R N -0.548 119.913 120.500 -0.065 0.000 2.081 80 R HA -0.057 4.281 4.340 -0.003 0.000 0.235 80 R C 2.493 178.718 176.300 -0.125 0.000 1.131 80 R CA 1.182 57.304 56.100 0.037 0.000 0.960 80 R CB -0.470 29.942 30.300 0.188 0.000 0.856 80 R HN 0.516 nan 8.270 nan 0.000 0.436 81 A N 1.353 123.927 122.820 -0.409 0.000 1.877 81 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 81 A C 2.100 179.253 177.584 -0.718 0.000 1.186 81 A CA 1.221 52.727 52.037 -0.885 0.000 0.620 81 A CB -0.379 17.851 19.000 -1.284 0.000 0.822 81 A HN 0.207 nan 8.150 nan 0.000 0.443 82 R N -0.573 119.598 120.500 -0.549 0.000 2.091 82 R HA -0.123 4.215 4.340 -0.003 0.000 0.238 82 R C 2.436 178.658 176.300 -0.130 0.000 1.136 82 R CA 1.283 57.269 56.100 -0.191 0.000 0.959 82 R CB -0.507 29.747 30.300 -0.076 0.000 0.856 82 R HN 0.516 nan 8.270 nan 0.000 0.437 83 A N 1.139 123.878 122.820 -0.135 0.000 2.019 83 A HA -0.067 4.251 4.320 -0.003 0.000 0.219 83 A C 2.247 179.776 177.584 -0.091 0.000 1.164 83 A CA 1.532 53.522 52.037 -0.078 0.000 0.644 83 A CB -0.425 18.552 19.000 -0.038 0.000 0.805 83 A HN 0.400 nan 8.150 nan 0.000 0.449 84 A N -1.253 121.456 122.820 -0.185 0.000 2.168 84 A HA 0.421 4.740 4.320 -0.003 0.000 0.215 84 A C 1.584 179.072 177.584 -0.160 0.000 1.152 84 A CA 1.399 53.307 52.037 -0.215 0.000 0.716 84 A CB -1.198 17.482 19.000 -0.534 0.000 0.794 84 A HN 2.131 nan 8.150 nan 0.000 0.465 85 G N -1.068 107.656 108.800 -0.127 0.000 2.796 85 G HA2 -0.053 3.906 3.960 -0.003 0.000 0.571 85 G HA3 -0.053 3.906 3.960 -0.003 0.000 0.571 85 G C -2.700 172.130 174.900 -0.117 0.000 1.370 85 G CA -0.356 44.691 45.100 -0.089 0.000 0.856 85 G HN 0.436 nan 8.290 nan 0.000 0.538 86 P HA 0.394 nan 4.420 nan 0.000 0.293 86 P C 0.349 177.590 177.300 -0.099 0.000 1.304 86 P CA -0.280 62.751 63.100 -0.115 0.000 0.767 86 P CB 0.591 32.219 31.700 -0.120 0.000 1.247 87 D N -1.349 119.016 120.400 -0.057 0.000 2.178 87 D HA -0.057 4.582 4.640 -0.003 0.000 0.201 87 D C 0.854 177.130 176.300 -0.040 0.000 0.980 87 D CA 1.667 55.646 54.000 -0.035 0.000 0.842 87 D CB -0.286 40.504 40.800 -0.016 0.000 0.948 87 D HN 0.547 nan 8.370 nan 0.000 0.472 88 T N -5.449 109.069 114.554 -0.060 0.000 2.883 88 T HA 0.553 4.902 4.350 -0.003 0.000 0.296 88 T C 0.937 175.569 174.700 -0.113 0.000 1.117 88 T CA -0.209 61.863 62.100 -0.047 0.000 1.006 88 T CB 2.697 71.567 68.868 0.003 0.000 1.191 88 T HN 0.101 nan 8.240 nan 0.000 0.508 89 G N 0.744 109.511 108.800 -0.055 0.000 2.284 89 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.216 89 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.216 89 G C -0.141 174.687 174.900 -0.120 0.000 1.009 89 G CA -0.094 44.987 45.100 -0.032 0.000 0.625 89 G HN 0.994 nan 8.290 nan 0.000 0.501 90 I N 1.756 122.182 120.570 -0.240 0.000 2.498 90 I HA 0.512 4.680 4.170 -0.003 0.000 0.290 90 I C -0.535 175.384 176.117 -0.331 0.000 1.032 90 I CA -0.742 60.337 61.300 -0.369 0.000 1.073 90 I CB 2.398 40.102 38.000 -0.494 0.000 1.251 90 I HN -0.017 nan 8.210 nan 0.000 0.426 91 T N 4.885 119.221 114.554 -0.364 0.000 2.779 91 T HA 0.524 4.872 4.350 -0.003 0.000 0.280 91 T C -0.964 173.531 174.700 -0.341 0.000 0.987 91 T CA -0.367 61.623 62.100 -0.183 0.000 0.966 91 T CB 0.587 69.499 68.868 0.074 0.000 0.933 91 T HN 0.165 nan 8.240 nan 0.000 0.442 92 Y N 1.775 122.072 120.300 -0.005 0.000 2.341 92 Y HA 0.537 5.085 4.550 -0.003 0.000 0.337 92 Y C 0.778 176.690 175.900 0.021 0.000 1.014 92 Y CA -0.885 57.210 58.100 -0.007 0.000 1.111 92 Y CB 1.376 39.816 38.460 -0.034 0.000 1.194 92 Y HN 0.578 nan 8.280 nan 0.000 0.462 93 E N 1.866 122.174 120.200 0.179 0.000 2.314 93 E HA 0.384 4.733 4.350 -0.003 0.000 0.272 93 E C -1.192 175.473 176.600 0.108 0.000 0.884 93 E CA -1.297 55.178 56.400 0.126 0.000 0.753 93 E CB 2.668 32.435 29.700 0.113 0.000 1.213 93 E HN 0.465 nan 8.360 nan 0.000 0.432 94 R N 1.319 121.868 120.500 0.083 0.000 2.389 94 R HA 0.588 4.927 4.340 -0.003 0.000 0.295 94 R C -1.205 175.133 176.300 0.063 0.000 1.075 94 R CA 0.097 56.236 56.100 0.065 0.000 1.005 94 R CB 0.652 30.980 30.300 0.048 0.000 0.987 94 R HN 0.546 nan 8.270 nan 0.000 0.452 95 A N 3.324 126.177 122.820 0.056 0.000 2.574 95 A HA 0.237 4.555 4.320 -0.003 0.000 0.297 95 A C -1.821 175.787 177.584 0.040 0.000 1.062 95 A CA -0.843 51.225 52.037 0.052 0.000 0.686 95 A CB 1.778 20.812 19.000 0.056 0.000 1.285 95 A HN 0.700 nan 8.150 nan 0.000 0.403 96 D N 2.145 122.567 120.400 0.036 0.000 2.329 96 D HA 0.391 5.029 4.640 -0.003 0.000 0.232 96 D C 0.890 177.205 176.300 0.024 0.000 1.088 96 D CA -0.379 53.639 54.000 0.029 0.000 0.835 96 D CB 0.943 41.760 40.800 0.027 0.000 1.078 96 D HN 0.418 nan 8.370 nan 0.000 0.495 97 L N 2.627 123.861 121.223 0.019 0.000 2.265 97 L HA -0.110 4.229 4.340 -0.003 0.000 0.215 97 L C 1.369 178.230 176.870 -0.015 0.000 1.117 97 L CA 0.708 55.550 54.840 0.004 0.000 0.782 97 L CB -0.064 41.997 42.059 0.003 0.000 0.914 97 L HN 0.408 nan 8.230 nan 0.000 0.441 98 D N 1.105 121.500 120.400 -0.009 0.000 2.312 98 D HA -0.095 4.543 4.640 -0.003 0.000 0.211 98 D C 0.920 177.209 176.300 -0.019 0.000 0.964 98 D CA 1.011 54.994 54.000 -0.029 0.000 0.877 98 D CB 0.166 40.955 40.800 -0.018 0.000 0.924 98 D HN 0.530 nan 8.370 nan 0.000 0.515 99 K N 0.395 120.797 120.400 0.003 0.000 3.350 99 K HA 0.236 4.555 4.320 -0.003 0.000 0.181 99 K C -0.473 176.151 176.600 0.040 0.000 1.064 99 K CA -0.611 55.686 56.287 0.017 0.000 0.839 99 K CB 0.275 32.786 32.500 0.018 0.000 0.819 99 K HN -0.170 nan 8.250 nan 0.000 0.523 100 L N 2.491 123.733 121.223 0.032 0.000 2.367 100 L HA 0.205 4.543 4.340 -0.003 0.000 0.275 100 L C -0.458 176.463 176.870 0.085 0.000 1.129 100 L CA 0.306 55.173 54.840 0.046 0.000 0.839 100 L CB 0.344 42.407 42.059 0.007 0.000 1.133 100 L HN 0.478 nan 8.230 nan 0.000 0.453 101 H N 6.411 125.498 119.070 0.029 0.000 2.466 101 H HA 0.507 5.061 4.556 -0.003 0.000 0.338 101 H C -1.694 173.671 175.328 0.062 0.000 1.091 101 H CA -0.759 55.314 56.048 0.042 0.000 1.207 101 H CB 1.283 31.070 29.762 0.042 0.000 1.466 101 H HN 0.636 nan 8.280 nan 0.000 0.493 102 L N 6.866 127.705 121.223 -0.640 0.000 2.431 102 L HA 0.359 4.698 4.340 -0.003 0.000 0.266 102 L C -2.369 174.208 176.870 -0.487 0.000 0.978 102 L CA -2.112 52.511 54.840 -0.362 0.000 0.822 102 L CB 2.840 44.847 42.059 -0.087 0.000 1.310 102 L HN 0.558 nan 8.230 nan 0.000 0.409 103 P HA 0.003 nan 4.420 nan 0.000 0.271 103 P C -1.056 176.242 177.300 -0.003 0.000 1.216 103 P CA -0.285 62.794 63.100 -0.036 0.000 0.776 103 P CB 0.786 32.519 31.700 0.055 0.000 0.881 104 Q N 1.745 121.544 119.800 -0.002 0.000 2.364 104 Q HA -0.032 4.307 4.340 -0.003 0.000 0.267 104 Q C 0.072 176.059 176.000 -0.021 0.000 0.999 104 Q CA 0.218 56.019 55.803 -0.004 0.000 0.886 104 Q CB -0.075 28.665 28.738 0.003 0.000 1.243 104 Q HN 0.436 nan 8.270 nan 0.000 0.415 105 D N 1.659 122.044 120.400 -0.025 0.000 2.689 105 D HA -0.168 4.471 4.640 -0.003 0.000 0.237 105 D C -0.668 175.581 176.300 -0.083 0.000 1.148 105 D CA 1.344 55.316 54.000 -0.045 0.000 0.656 105 D CB -1.004 39.767 40.800 -0.049 0.000 1.050 105 D HN 0.494 nan 8.370 nan 0.000 0.426 106 S N -0.987 114.644 115.700 -0.114 0.000 2.578 106 S HA 0.310 4.778 4.470 -0.003 0.000 0.228 106 S C -0.040 174.123 174.600 -0.729 0.000 1.022 106 S CA -0.302 57.662 58.200 -0.395 0.000 0.967 106 S CB 0.553 63.471 63.200 -0.468 0.000 0.914 106 S HN 0.301 nan 8.310 nan 0.000 0.515 107 F N 0.915 120.896 119.950 0.053 0.000 2.599 107 F HA 0.456 4.982 4.527 -0.002 0.000 0.311 107 F C 0.452 176.298 175.800 0.076 0.000 1.076 107 F CA -1.084 56.970 58.000 0.090 0.000 0.937 107 F CB 1.366 40.422 39.000 0.094 0.000 1.282 107 F HN -0.160 nan 8.300 nan 0.000 0.460 108 D N 0.817 121.398 120.400 0.300 0.000 2.338 108 D HA 0.126 4.764 4.640 -0.003 0.000 0.208 108 D C -0.284 176.181 176.300 0.273 0.000 0.997 108 D CA 0.882 55.015 54.000 0.223 0.000 0.880 108 D CB 1.034 41.951 40.800 0.195 0.000 0.980 108 D HN 0.190 nan 8.370 nan 0.000 0.509 109 L N 0.363 121.783 121.223 0.328 0.000 2.464 109 L HA 0.602 4.940 4.340 -0.003 0.000 0.266 109 L C -1.813 175.231 176.870 0.290 0.000 0.965 109 L CA -0.900 54.143 54.840 0.339 0.000 0.833 109 L CB 2.038 44.313 42.059 0.361 0.000 1.296 109 L HN -0.156 nan 8.230 nan 0.000 0.405 110 A N 4.205 127.193 122.820 0.279 0.000 2.303 110 A HA 0.665 4.984 4.320 -0.003 0.000 0.320 110 A C -1.832 175.992 177.584 0.400 0.000 1.192 110 A CA -0.383 51.778 52.037 0.205 0.000 0.821 110 A CB 0.584 19.568 19.000 -0.026 0.000 1.188 110 A HN 0.767 nan 8.150 nan 0.000 0.492 111 Y N 1.872 122.243 120.300 0.119 0.000 2.485 111 Y HA 0.675 5.224 4.550 -0.002 0.000 0.345 111 Y C -0.154 175.732 175.900 -0.022 0.000 0.998 111 Y CA -0.455 57.616 58.100 -0.047 0.000 1.059 111 Y CB 2.107 40.266 38.460 -0.502 0.000 1.234 111 Y HN 0.668 nan 8.280 nan 0.000 0.461 112 S N 3.669 118.974 115.700 -0.659 0.000 2.649 112 S HA 0.386 4.855 4.470 -0.003 0.000 0.274 112 S C -1.752 172.466 174.600 -0.637 0.000 1.176 112 S CA -0.624 57.312 58.200 -0.440 0.000 0.988 112 S CB 0.915 64.055 63.200 -0.100 0.000 1.071 112 S HN 0.735 nan 8.310 nan 0.000 0.478 113 S N 5.020 120.448 115.700 -0.452 0.000 2.448 113 S HA 0.532 5.000 4.470 -0.003 0.000 0.320 113 S C 0.398 174.937 174.600 -0.103 0.000 1.071 113 S CA -0.496 57.540 58.200 -0.274 0.000 1.113 113 S CB -0.560 62.586 63.200 -0.089 0.000 0.972 113 S HN 0.978 nan 8.310 nan 0.000 0.465 114 L N 2.552 123.716 121.223 -0.097 0.000 3.660 114 L HA -0.301 4.038 4.340 -0.003 0.000 0.440 114 L C 1.025 177.791 176.870 -0.172 0.000 1.262 114 L CA 0.641 55.474 54.840 -0.011 0.000 0.837 114 L CB -2.213 39.941 42.059 0.158 0.000 1.689 114 L HN 0.714 nan 8.230 nan 0.000 0.890 115 A N -1.048 121.610 122.820 -0.271 0.000 2.066 115 A HA 0.358 4.676 4.320 -0.003 0.000 0.198 115 A C 1.646 179.083 177.584 -0.244 0.000 1.405 115 A CA 0.252 52.208 52.037 -0.134 0.000 0.973 115 A CB 0.134 19.130 19.000 -0.007 0.000 1.026 115 A HN 0.337 nan 8.150 nan 0.000 0.474 116 L N 1.199 122.232 121.223 -0.317 0.000 2.201 116 L HA -0.161 4.178 4.340 -0.003 0.000 0.212 116 L C 2.414 179.164 176.870 -0.199 0.000 1.105 116 L CA 1.433 56.126 54.840 -0.244 0.000 0.775 116 L CB -0.823 41.045 42.059 -0.317 0.000 0.913 116 L HN 0.694 nan 8.230 nan 0.000 0.440 117 H N -2.137 116.864 119.070 -0.115 0.000 2.545 117 H HA -0.150 4.404 4.556 -0.002 0.000 0.282 117 H C 1.240 176.488 175.328 -0.133 0.000 1.020 117 H CA 0.826 56.787 56.048 -0.144 0.000 1.243 117 H CB -0.369 29.283 29.762 -0.183 0.000 1.377 117 H HN 0.360 nan 8.280 nan 0.000 0.581 118 Y N 1.292 121.678 120.300 0.143 0.000 2.466 118 Y HA 0.200 4.749 4.550 -0.003 0.000 0.272 118 Y C 0.909 176.929 175.900 0.201 0.000 1.169 118 Y CA -0.309 57.925 58.100 0.224 0.000 1.285 118 Y CB 0.542 39.079 38.460 0.129 0.000 1.078 118 Y HN -0.023 nan 8.280 nan 0.000 0.523 119 V N 0.897 120.902 119.914 0.151 0.000 2.407 119 V HA 0.073 4.192 4.120 -0.003 0.000 0.278 119 V C 1.153 177.044 176.094 -0.338 0.000 1.037 119 V CA -0.558 61.707 62.300 -0.058 0.000 0.900 119 V CB 1.732 33.483 31.823 -0.121 0.000 0.983 119 V HN 0.253 nan 8.190 nan 0.000 0.459 120 E N 3.017 122.906 120.200 -0.520 0.000 2.028 120 E HA -0.146 4.202 4.350 -0.003 0.000 0.190 120 E C 0.618 176.974 176.600 -0.407 0.000 0.984 120 E CA 0.874 56.799 56.400 -0.793 0.000 0.800 120 E CB 0.226 29.619 29.700 -0.513 0.000 0.758 120 E HN 0.780 nan 8.360 nan 0.000 0.448 121 D N 0.773 121.010 120.400 -0.273 0.000 2.557 121 D HA 0.018 4.657 4.640 -0.003 0.000 0.236 121 D C 0.566 176.706 176.300 -0.266 0.000 1.154 121 D CA -0.107 53.764 54.000 -0.215 0.000 0.985 121 D CB 1.148 41.862 40.800 -0.143 0.000 1.010 121 D HN 0.019 nan 8.370 nan 0.000 0.516 122 V N 3.283 122.982 119.914 -0.359 0.000 2.626 122 V HA -0.151 3.968 4.120 -0.003 0.000 0.252 122 V C 2.133 177.757 176.094 -0.784 0.000 1.067 122 V CA 2.109 64.038 62.300 -0.618 0.000 1.081 122 V CB -0.168 31.231 31.823 -0.707 0.000 0.686 122 V HN 0.568 nan 8.190 nan 0.000 0.468 123 A N -0.059 122.515 122.820 -0.409 0.000 1.902 123 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 123 A C 2.340 179.884 177.584 -0.067 0.000 1.181 123 A CA 2.040 53.981 52.037 -0.161 0.000 0.623 123 A CB -0.621 18.359 19.000 -0.033 0.000 0.818 123 A HN 0.553 nan 8.150 nan 0.000 0.443 124 R N -0.607 119.834 120.500 -0.098 0.000 2.081 124 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 124 R C 2.132 178.417 176.300 -0.026 0.000 1.131 124 R CA 1.534 57.609 56.100 -0.042 0.000 0.960 124 R CB -0.421 29.849 30.300 -0.050 0.000 0.856 124 R HN 0.551 nan 8.270 nan 0.000 0.436 125 L N 0.060 121.222 121.223 -0.101 0.000 2.042 125 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 125 L C 1.752 178.689 176.870 0.112 0.000 1.076 125 L CA 1.421 56.228 54.840 -0.055 0.000 0.749 125 L CB -0.308 41.663 42.059 -0.146 0.000 0.893 125 L HN 0.145 nan 8.230 nan 0.000 0.432 126 F N 0.503 120.491 119.950 0.063 0.000 2.161 126 F HA -0.168 4.357 4.527 -0.002 0.000 0.300 126 F C 2.700 178.629 175.800 0.215 0.000 1.089 126 F CA 1.204 59.321 58.000 0.195 0.000 1.282 126 F CB -1.028 38.138 39.000 0.277 0.000 1.010 126 F HN 0.083 nan 8.300 nan 0.000 0.485 127 R N -0.610 120.061 120.500 0.285 0.000 2.096 127 R HA -0.113 4.226 4.340 -0.003 0.000 0.235 127 R C 2.089 178.468 176.300 0.132 0.000 1.127 127 R CA 1.833 58.025 56.100 0.154 0.000 0.968 127 R CB -0.973 29.374 30.300 0.078 0.000 0.861 127 R HN 0.219 nan 8.270 nan 0.000 0.440 128 T N 0.718 115.331 114.554 0.099 0.000 2.777 128 T HA -0.075 4.274 4.350 -0.003 0.000 0.266 128 T C 2.013 176.729 174.700 0.028 0.000 1.040 128 T CA 1.182 63.308 62.100 0.045 0.000 1.141 128 T CB -0.096 68.780 68.868 0.013 0.000 0.868 128 T HN -0.007 nan 8.240 nan 0.000 0.444 129 V N 1.343 121.277 119.914 0.033 0.000 2.358 129 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 129 V C 2.386 178.519 176.094 0.065 0.000 1.047 129 V CA 1.669 63.935 62.300 -0.057 0.000 1.035 129 V CB -0.749 30.843 31.823 -0.385 0.000 0.658 129 V HN 0.629 nan 8.190 nan 0.000 0.452 130 H N 1.391 120.479 119.070 0.030 0.000 2.290 130 H HA -0.257 4.298 4.556 -0.002 0.000 0.298 130 H C 2.421 177.665 175.328 -0.140 0.000 1.087 130 H CA 2.544 58.444 56.048 -0.247 0.000 1.291 130 H CB 0.076 29.564 29.762 -0.457 0.000 1.369 130 H HN 0.648 nan 8.280 nan 0.000 0.492 131 Q N 0.602 120.397 119.800 -0.008 0.000 2.224 131 Q HA 0.047 4.385 4.340 -0.003 0.000 0.203 131 Q C 2.207 178.179 176.000 -0.047 0.000 0.970 131 Q CA 1.467 57.246 55.803 -0.039 0.000 0.865 131 Q CB -0.539 28.223 28.738 0.039 0.000 0.922 131 Q HN 0.392 nan 8.270 nan 0.000 0.445 132 A N 0.712 123.529 122.820 -0.004 0.000 1.968 132 A HA 0.158 4.477 4.320 -0.003 0.000 0.217 132 A C 0.843 178.504 177.584 0.128 0.000 1.169 132 A CA 0.230 52.321 52.037 0.089 0.000 0.638 132 A CB -0.305 18.776 19.000 0.135 0.000 0.812 132 A HN 0.369 nan 8.150 nan 0.000 0.446 133 L N 1.416 122.660 121.223 0.035 0.000 2.367 133 L HA 0.186 4.525 4.340 -0.003 0.000 0.275 133 L C 0.259 177.096 176.870 -0.055 0.000 1.129 133 L CA -0.559 54.302 54.840 0.036 0.000 0.839 133 L CB 1.270 43.343 42.059 0.025 0.000 1.133 133 L HN 0.100 nan 8.230 nan 0.000 0.453 134 S N 3.695 119.386 115.700 -0.014 0.000 2.579 134 S HA 0.166 4.634 4.470 -0.003 0.000 0.275 134 S C -2.196 172.357 174.600 -0.078 0.000 1.345 134 S CA -0.896 57.275 58.200 -0.048 0.000 1.031 134 S CB 0.406 63.593 63.200 -0.022 0.000 0.892 134 S HN 0.410 nan 8.310 nan 0.000 0.529 135 P HA 0.116 nan 4.420 nan 0.000 0.261 135 P C 0.872 178.128 177.300 -0.073 0.000 1.173 135 P CA 1.149 64.198 63.100 -0.085 0.000 0.760 135 P CB 0.016 31.682 31.700 -0.058 0.000 0.783 136 G N 1.905 110.649 108.800 -0.093 0.000 2.179 136 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.260 136 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.260 136 G C 0.658 175.388 174.900 -0.283 0.000 0.977 136 G CA -0.160 44.864 45.100 -0.127 0.000 0.641 136 G HN 0.891 nan 8.290 nan 0.000 0.533 137 G N -0.825 107.857 108.800 -0.196 0.000 2.636 137 G HA2 0.534 4.492 3.960 -0.003 0.000 0.246 137 G HA3 0.534 4.492 3.960 -0.003 0.000 0.246 137 G C -0.376 174.372 174.900 -0.254 0.000 1.216 137 G CA -0.008 44.996 45.100 -0.161 0.000 0.854 137 G HN 0.620 nan 8.290 nan 0.000 0.572 138 H N -1.280 117.924 119.070 0.222 0.000 2.622 138 H HA 0.536 5.090 4.556 -0.003 0.000 0.363 138 H C -1.362 174.163 175.328 0.327 0.000 1.151 138 H CA -0.547 55.649 56.048 0.248 0.000 1.184 138 H CB 2.397 32.265 29.762 0.176 0.000 1.643 138 H HN 0.364 nan 8.280 nan 0.000 0.531 139 F N 2.722 122.781 119.950 0.182 0.000 2.499 139 F HA 0.532 5.057 4.527 -0.003 0.000 0.333 139 F C -1.644 174.140 175.800 -0.026 0.000 1.138 139 F CA -1.165 56.853 58.000 0.030 0.000 0.945 139 F CB 0.912 39.768 39.000 -0.240 0.000 1.181 139 F HN 0.293 nan 8.300 nan 0.000 0.435 140 V N 8.089 128.021 119.914 0.030 0.000 2.531 140 V HA 0.617 4.736 4.120 -0.003 0.000 0.301 140 V C -0.891 175.011 176.094 -0.321 0.000 1.034 140 V CA -0.694 61.471 62.300 -0.225 0.000 0.865 140 V CB 1.536 33.333 31.823 -0.042 0.000 0.995 140 V HN 0.583 nan 8.190 nan 0.000 0.424 141 F N 1.933 121.559 119.950 -0.539 0.000 2.668 141 F HA 0.908 5.434 4.527 -0.003 0.000 0.309 141 F C -0.366 175.197 175.800 -0.396 0.000 1.117 141 F CA -0.945 56.722 58.000 -0.555 0.000 0.951 141 F CB 1.681 40.326 39.000 -0.592 0.000 1.323 141 F HN 0.422 nan 8.300 nan 0.000 0.451 142 S N 0.555 116.200 115.700 -0.092 0.000 2.532 142 S HA 0.859 5.328 4.470 -0.003 0.000 0.301 142 S C -0.863 173.813 174.600 0.127 0.000 1.083 142 S CA -0.404 57.761 58.200 -0.059 0.000 1.025 142 S CB 1.887 64.940 63.200 -0.245 0.000 1.056 142 S HN 1.169 nan 8.310 nan 0.000 0.494 143 T N 0.431 115.124 114.554 0.230 0.000 2.843 143 T HA 0.386 4.734 4.350 -0.003 0.000 0.302 143 T C -1.411 173.560 174.700 0.451 0.000 1.232 143 T CA -0.632 61.680 62.100 0.352 0.000 1.009 143 T CB 1.525 70.575 68.868 0.302 0.000 1.254 143 T HN 0.766 nan 8.240 nan 0.000 0.504 144 E N 2.109 122.588 120.200 0.465 0.000 2.414 144 E HA 0.061 4.410 4.350 -0.003 0.000 0.263 144 E C -0.160 176.585 176.600 0.242 0.000 1.000 144 E CA -0.210 56.333 56.400 0.239 0.000 0.914 144 E CB 0.326 30.016 29.700 -0.018 0.000 0.948 144 E HN 0.415 nan 8.360 nan 0.000 0.444 145 H N 4.818 123.961 119.070 0.120 0.000 2.652 145 H HA 0.040 4.595 4.556 -0.003 0.000 0.349 145 H C -1.617 173.829 175.328 0.196 0.000 1.099 145 H CA -1.981 54.148 56.048 0.135 0.000 1.417 145 H CB 1.252 31.052 29.762 0.064 0.000 1.457 145 H HN 0.379 nan 8.280 nan 0.000 0.568 146 P HA -0.136 nan 4.420 nan 0.000 0.219 146 P C 1.728 179.389 177.300 0.602 0.000 1.146 146 P CA 0.982 64.265 63.100 0.306 0.000 0.808 146 P CB 0.366 32.012 31.700 -0.089 0.000 0.779 147 I N -2.066 119.004 120.570 0.833 0.000 2.226 147 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 147 I C 2.020 178.400 176.117 0.438 0.000 1.100 147 I CA 0.933 62.568 61.300 0.558 0.000 1.374 147 I CB -0.583 37.547 38.000 0.216 0.000 1.057 147 I HN -0.061 nan 8.210 nan 0.000 0.413 151 P HA 0.458 nan 4.420 nan 0.000 0.271 151 P C 0.917 178.089 177.300 -0.214 0.000 1.216 151 P CA 0.798 63.767 63.100 -0.218 0.000 0.776 151 P CB 1.221 32.723 31.700 -0.330 0.000 0.881 152 A N 4.553 127.266 122.820 -0.178 0.000 1.883 152 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 152 A C 0.935 178.432 177.584 -0.144 0.000 1.186 152 A CA 1.412 53.364 52.037 -0.141 0.000 0.624 152 A CB -0.455 18.479 19.000 -0.110 0.000 0.822 152 A HN 0.516 nan 8.150 nan 0.000 0.444 153 R N 0.262 120.657 120.500 -0.175 0.000 2.363 153 R HA 0.351 4.690 4.340 -0.003 0.000 0.297 153 R C -2.917 173.204 176.300 -0.298 0.000 1.208 153 R CA -1.762 54.226 56.100 -0.186 0.000 1.121 153 R CB 0.962 31.177 30.300 -0.142 0.000 1.124 153 R HN 0.253 nan 8.270 nan 0.000 0.561 154 P HA 0.344 nan 4.420 nan 0.000 0.272 154 P C -0.055 176.848 177.300 -0.661 0.000 1.223 154 P CA -0.206 62.529 63.100 -0.608 0.000 0.784 154 P CB 1.229 32.675 31.700 -0.423 0.000 0.923 155 G N -0.007 108.058 108.800 -1.223 0.000 2.316 155 G HA2 0.324 4.282 3.960 -0.003 0.000 0.296 155 G HA3 0.324 4.282 3.960 -0.003 0.000 0.296 155 G C -2.191 172.197 174.900 -0.853 0.000 1.399 155 G CA -0.977 43.663 45.100 -0.767 0.000 0.833 155 G HN 0.309 nan 8.290 nan 0.000 0.565 156 W N 0.352 121.593 121.300 -0.097 0.000 2.376 156 W HA 0.665 5.324 4.660 -0.002 0.000 0.322 156 W C 0.476 176.968 176.519 -0.045 0.000 1.160 156 W CA 0.092 57.453 57.345 0.026 0.000 1.218 156 W CB 1.978 31.518 29.460 0.134 0.000 1.205 156 W HN 0.779 nan 8.180 nan 0.000 0.559 157 A N 3.491 126.453 122.820 0.236 0.000 2.340 157 A HA 0.881 5.200 4.320 -0.003 0.000 0.331 157 A C -0.936 176.732 177.584 0.140 0.000 1.140 157 A CA -0.589 51.518 52.037 0.117 0.000 0.801 157 A CB 0.733 19.757 19.000 0.041 0.000 1.234 157 A HN 0.700 nan 8.150 nan 0.000 0.469 163 R N 1.812 122.315 120.500 0.005 0.000 2.401 163 R HA 0.506 4.844 4.340 -0.003 0.000 0.299 163 R C 0.383 176.701 176.300 0.031 0.000 1.064 163 R CA -0.462 55.644 56.100 0.010 0.000 1.000 163 R CB 0.434 30.744 30.300 0.015 0.000 0.973 163 R HN 0.242 nan 8.270 nan 0.000 0.438 164 R N 2.837 123.350 120.500 0.021 0.000 2.389 164 R HA 0.114 4.453 4.340 -0.003 0.000 0.295 164 R C -0.867 175.545 176.300 0.187 0.000 1.075 164 R CA 0.246 56.385 56.100 0.065 0.000 1.005 164 R CB 0.654 30.901 30.300 -0.089 0.000 0.987 164 R HN 0.862 nan 8.270 nan 0.000 0.452 165 T N 0.575 115.317 114.554 0.313 0.000 2.883 165 T HA 0.333 4.682 4.350 -0.003 0.000 0.296 165 T C -1.211 173.775 174.700 0.477 0.000 1.117 165 T CA -0.864 61.444 62.100 0.345 0.000 1.006 165 T CB 1.420 70.392 68.868 0.174 0.000 1.191 165 T HN 0.735 nan 8.240 nan 0.000 0.508 166 W N 3.475 124.840 121.300 0.108 0.000 2.443 166 W HA 0.429 5.088 4.660 -0.001 0.000 0.303 166 W C -2.898 173.561 176.519 -0.101 0.000 0.991 166 W CA -2.331 54.937 57.345 -0.129 0.000 1.522 166 W CB 0.829 30.096 29.460 -0.322 0.000 1.315 166 W HN 0.569 nan 8.180 nan 0.000 0.419 167 P HA 0.170 nan 4.420 nan 0.000 0.271 167 P C -0.246 176.875 177.300 -0.299 0.000 1.220 167 P CA 0.246 63.212 63.100 -0.224 0.000 0.768 167 P CB 0.981 32.550 31.700 -0.217 0.000 0.848 168 I N -0.089 120.418 120.570 -0.106 0.000 2.693 168 I HA 0.760 4.929 4.170 -0.003 0.000 0.303 168 I C -0.639 175.455 176.117 -0.039 0.000 1.025 168 I CA -0.851 60.419 61.300 -0.049 0.000 1.086 168 I CB 2.601 40.661 38.000 0.101 0.000 1.268 168 I HN 0.259 nan 8.210 nan 0.000 0.440 169 D N 3.236 123.616 120.400 -0.032 0.000 2.583 169 D HA 0.328 4.966 4.640 -0.003 0.000 0.248 169 D C -0.425 175.876 176.300 0.002 0.000 1.209 169 D CA -0.763 53.226 54.000 -0.018 0.000 0.848 169 D CB 1.769 42.535 40.800 -0.057 0.000 1.431 169 D HN 0.813 nan 8.370 nan 0.000 0.436 170 R N -0.439 120.073 120.500 0.021 0.000 3.627 170 R HA -0.292 4.046 4.340 -0.003 0.000 0.281 170 R C 0.694 177.037 176.300 0.071 0.000 1.140 170 R CA 0.778 56.891 56.100 0.022 0.000 0.761 170 R CB -2.572 27.704 30.300 -0.040 0.000 1.181 170 R HN 0.578 nan 8.270 nan 0.000 0.472 171 Y N 0.647 120.968 120.300 0.035 0.000 2.224 171 Y HA -0.156 4.392 4.550 -0.003 0.000 0.289 171 Y C 1.761 177.815 175.900 0.257 0.000 1.146 171 Y CA 1.631 59.824 58.100 0.156 0.000 1.182 171 Y CB 0.234 38.773 38.460 0.132 0.000 0.983 171 Y HN 0.147 nan 8.280 nan 0.000 0.524 172 L N 0.181 121.555 121.223 0.252 0.000 2.591 172 L HA 0.096 4.435 4.340 -0.003 0.000 0.228 172 L C 0.105 177.023 176.870 0.080 0.000 1.133 172 L CA 0.441 55.364 54.840 0.140 0.000 0.880 172 L CB -0.823 41.327 42.059 0.152 0.000 1.033 172 L HN -0.015 nan 8.230 nan 0.000 0.450 173 V N 1.047 121.019 119.914 0.097 0.000 2.304 173 V HA 0.160 4.279 4.120 -0.003 0.000 0.262 173 V C 0.664 176.836 176.094 0.130 0.000 1.061 173 V CA -0.704 61.639 62.300 0.071 0.000 0.872 173 V CB 0.491 32.336 31.823 0.038 0.000 1.077 173 V HN 0.272 nan 8.190 nan 0.000 0.480 174 E N 2.777 123.027 120.200 0.084 0.000 2.373 174 E HA 0.674 5.023 4.350 -0.003 0.000 0.263 174 E C 0.640 177.283 176.600 0.072 0.000 1.073 174 E CA 0.357 56.801 56.400 0.074 0.000 0.894 174 E CB 1.571 31.247 29.700 -0.041 0.000 1.008 174 E HN 0.868 nan 8.360 nan 0.000 0.420 175 G N 1.603 110.460 108.800 0.095 0.000 2.357 175 G HA2 -0.016 3.943 3.960 -0.003 0.000 0.289 175 G HA3 -0.016 3.943 3.960 -0.003 0.000 0.289 175 G C -3.019 171.923 174.900 0.070 0.000 1.302 175 G CA -1.256 43.895 45.100 0.085 0.000 0.936 175 G HN 0.328 nan 8.290 nan 0.000 0.513 176 P HA 0.380 nan 4.420 nan 0.000 0.266 176 P C -0.536 176.693 177.300 -0.118 0.000 1.195 176 P CA 0.024 63.034 63.100 -0.150 0.000 0.768 176 P CB 0.437 32.041 31.700 -0.160 0.000 0.838 177 R N 2.727 123.143 120.500 -0.140 0.000 2.480 177 R HA 0.281 4.619 4.340 -0.003 0.000 0.306 177 R C 0.359 176.619 176.300 -0.066 0.000 0.958 177 R CA -0.536 55.506 56.100 -0.096 0.000 0.861 177 R CB 1.569 31.817 30.300 -0.086 0.000 1.171 177 R HN 0.437 nan 8.270 nan 0.000 0.445 178 K N 1.005 121.383 120.400 -0.038 0.000 2.514 178 K HA 0.129 4.448 4.320 -0.003 0.000 0.207 178 K C 0.699 177.364 176.600 0.109 0.000 1.035 178 K CA -0.033 56.285 56.287 0.052 0.000 1.113 178 K CB 0.731 33.223 32.500 -0.014 0.000 0.846 178 K HN 0.451 nan 8.250 nan 0.000 0.491 179 T N 1.469 116.049 114.554 0.043 0.000 2.665 179 T HA -0.151 4.197 4.350 -0.003 0.000 0.268 179 T C 0.970 175.711 174.700 0.069 0.000 1.035 179 T CA 1.488 63.602 62.100 0.024 0.000 1.151 179 T CB -0.052 68.796 68.868 -0.034 0.000 0.862 179 T HN 0.224 nan 8.240 nan 0.000 0.438 180 D N -0.581 119.886 120.400 0.112 0.000 2.424 180 D HA 0.083 4.721 4.640 -0.003 0.000 0.220 180 D C 1.104 177.497 176.300 0.154 0.000 1.150 180 D CA -0.250 53.820 54.000 0.117 0.000 0.831 180 D CB -0.151 40.725 40.800 0.126 0.000 0.981 180 D HN 0.521 nan 8.370 nan 0.000 0.500 181 W N 1.229 122.539 121.300 0.018 0.000 2.354 181 W HA -0.175 4.483 4.660 -0.003 0.000 0.315 181 W C 1.229 177.755 176.519 0.013 0.000 1.206 181 W CA 0.723 58.077 57.345 0.016 0.000 1.290 181 W CB -0.227 29.234 29.460 0.002 0.000 1.152 181 W HN -0.029 nan 8.180 nan 0.000 0.489 182 L N 1.037 122.158 121.223 -0.170 0.000 2.017 182 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 182 L C 2.900 179.623 176.870 -0.246 0.000 1.073 182 L CA 1.699 56.371 54.840 -0.280 0.000 0.745 182 L CB -1.374 40.645 42.059 -0.066 0.000 0.894 182 L HN -0.014 nan 8.230 nan 0.000 0.432 183 A N -0.235 122.509 122.820 -0.127 0.000 1.872 183 A HA -0.135 4.183 4.320 -0.003 0.000 0.214 183 A C 2.362 179.880 177.584 -0.111 0.000 1.187 183 A CA 1.715 53.697 52.037 -0.091 0.000 0.614 183 A CB -0.188 18.794 19.000 -0.030 0.000 0.826 183 A HN 0.262 nan 8.150 nan 0.000 0.442 184 K N -2.171 118.167 120.400 -0.104 0.000 2.380 184 K HA 0.382 4.700 4.320 -0.003 0.000 0.198 184 K C 1.075 177.588 176.600 -0.145 0.000 1.070 184 K CA 0.530 56.769 56.287 -0.080 0.000 1.040 184 K CB 0.131 32.640 32.500 0.015 0.000 0.903 184 K HN 1.614 nan 8.250 nan 0.000 0.549 185 G N 1.534 110.139 108.800 -0.325 0.000 2.198 185 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.260 185 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.260 185 G C 0.156 175.060 174.900 0.006 0.000 1.025 185 G CA 0.485 45.274 45.100 -0.519 0.000 0.769 185 G HN 0.842 nan 8.290 nan 0.000 0.507 186 V N -3.059 116.993 119.914 0.230 0.000 2.715 186 V HA 0.913 5.032 4.120 -0.003 0.000 0.310 186 V C 0.119 176.498 176.094 0.475 0.000 1.054 186 V CA -1.282 61.226 62.300 0.347 0.000 0.928 186 V CB 2.457 34.436 31.823 0.259 0.000 1.007 186 V HN 0.585 nan 8.190 nan 0.000 0.437 187 V N 4.086 124.217 119.914 0.362 0.000 2.448 187 V HA 0.553 4.671 4.120 -0.003 0.000 0.295 187 V C 0.091 176.254 176.094 0.115 0.000 1.025 187 V CA -0.638 61.745 62.300 0.138 0.000 0.859 187 V CB 1.560 33.349 31.823 -0.056 0.000 0.988 187 V HN 1.020 nan 8.190 nan 0.000 0.431 188 K N 3.005 123.393 120.400 -0.021 0.000 2.166 188 K HA 0.619 4.938 4.320 -0.003 0.000 0.245 188 K C -0.926 175.499 176.600 -0.292 0.000 0.967 188 K CA -0.895 55.353 56.287 -0.064 0.000 0.863 188 K CB 1.353 33.814 32.500 -0.064 0.000 1.107 188 K HN 0.671 nan 8.250 nan 0.000 0.436 189 H N 1.396 120.501 119.070 0.060 0.000 2.638 189 H HA 0.089 4.644 4.556 -0.002 0.000 0.317 189 H C -0.898 174.458 175.328 0.048 0.000 1.006 189 H CA -0.655 55.418 56.048 0.041 0.000 1.222 189 H CB 1.016 30.784 29.762 0.011 0.000 1.419 189 H HN 0.560 nan 8.280 nan 0.000 0.489 190 H N 3.827 122.909 119.070 0.021 0.000 2.742 190 H HA 0.286 4.841 4.556 -0.002 0.000 0.302 190 H C -0.354 174.949 175.328 -0.041 0.000 1.069 190 H CA -0.009 56.021 56.048 -0.031 0.000 1.446 190 H CB 0.328 30.047 29.762 -0.071 0.000 1.462 190 H HN 0.534 nan 8.280 nan 0.000 0.499 191 R N 3.065 123.264 120.500 -0.502 0.000 2.621 191 R HA 0.235 4.573 4.340 -0.003 0.000 0.284 191 R C -0.338 175.627 176.300 -0.557 0.000 0.998 191 R CA -0.810 55.029 56.100 -0.435 0.000 0.895 191 R CB 1.668 31.861 30.300 -0.179 0.000 1.195 191 R HN 0.835 nan 8.270 nan 0.000 0.450 192 T N -1.447 112.807 114.554 -0.500 0.000 2.802 192 T HA 0.046 4.395 4.350 -0.003 0.000 0.305 192 T C 1.552 176.148 174.700 -0.175 0.000 1.053 192 T CA -0.731 61.133 62.100 -0.394 0.000 1.058 192 T CB 0.778 69.502 68.868 -0.240 0.000 0.988 192 T HN 0.202 nan 8.240 nan 0.000 0.539 193 V N 2.434 122.296 119.914 -0.087 0.000 2.287 193 V HA -0.064 4.055 4.120 -0.003 0.000 0.248 193 V C 2.957 179.047 176.094 -0.008 0.000 1.053 193 V CA 2.370 64.639 62.300 -0.051 0.000 1.027 193 V CB -1.702 30.104 31.823 -0.029 0.000 0.646 193 V HN 1.126 nan 8.190 nan 0.000 0.447 194 G N -0.513 108.295 108.800 0.013 0.000 2.440 194 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 194 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 194 G C 1.692 176.604 174.900 0.021 0.000 1.154 194 G CA 1.611 46.725 45.100 0.023 0.000 0.767 194 G HN 0.468 nan 8.290 nan 0.000 0.552 195 T N 0.901 115.453 114.554 -0.003 0.000 2.684 195 T HA -0.136 4.212 4.350 -0.003 0.000 0.267 195 T C 2.637 177.372 174.700 0.058 0.000 1.036 195 T CA 1.853 63.956 62.100 0.004 0.000 1.148 195 T CB -0.569 68.269 68.868 -0.051 0.000 0.863 195 T HN 0.304 nan 8.240 nan 0.000 0.436 196 T N 2.454 117.047 114.554 0.064 0.000 2.652 196 T HA 0.001 4.350 4.350 -0.003 0.000 0.267 196 T C 2.001 176.821 174.700 0.199 0.000 1.039 196 T CA 1.042 63.248 62.100 0.176 0.000 1.153 196 T CB -0.502 68.461 68.868 0.157 0.000 0.863 196 T HN 0.252 nan 8.240 nan 0.000 0.428 197 L N 1.029 122.312 121.223 0.099 0.000 2.056 197 L HA -0.094 4.245 4.340 -0.003 0.000 0.207 197 L C 2.560 179.479 176.870 0.082 0.000 1.078 197 L CA 0.962 55.838 54.840 0.061 0.000 0.749 197 L CB -0.678 41.392 42.059 0.019 0.000 0.901 197 L HN 0.200 nan 8.230 nan 0.000 0.433 198 N N 0.552 119.303 118.700 0.085 0.000 2.166 198 N HA -0.150 4.589 4.740 -0.003 0.000 0.186 198 N C 1.890 177.477 175.510 0.129 0.000 1.019 198 N CA 1.523 54.624 53.050 0.085 0.000 0.856 198 N CB -0.327 38.197 38.487 0.062 0.000 0.993 198 N HN 0.316 nan 8.380 nan 0.000 0.426 199 A N 1.166 124.101 122.820 0.192 0.000 1.902 199 A HA -0.049 4.270 4.320 -0.003 0.000 0.217 199 A C 2.382 180.209 177.584 0.406 0.000 1.181 199 A CA 0.881 53.100 52.037 0.304 0.000 0.623 199 A CB -0.713 18.507 19.000 0.368 0.000 0.818 199 A HN 0.201 nan 8.150 nan 0.000 0.443 200 L N -0.646 120.737 121.223 0.267 0.000 1.994 200 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 200 L C 2.531 179.546 176.870 0.242 0.000 1.071 200 L CA 1.488 56.391 54.840 0.104 0.000 0.745 200 L CB -0.554 41.412 42.059 -0.155 0.000 0.892 200 L HN 0.379 nan 8.230 nan 0.000 0.431 201 I N -0.559 120.104 120.570 0.155 0.000 2.127 201 I HA -0.333 3.836 4.170 -0.003 0.000 0.241 201 I C 2.835 179.002 176.117 0.083 0.000 1.075 201 I CA 1.345 62.716 61.300 0.118 0.000 1.334 201 I CB -0.377 37.671 38.000 0.079 0.000 1.040 201 I HN 0.226 nan 8.210 nan 0.000 0.405 202 R N 0.718 121.270 120.500 0.087 0.000 2.127 202 R HA -0.153 4.185 4.340 -0.003 0.000 0.238 202 R C 2.133 178.444 176.300 0.018 0.000 1.134 202 R CA 1.762 57.893 56.100 0.051 0.000 0.975 202 R CB -0.083 30.257 30.300 0.066 0.000 0.865 202 R HN 0.253 nan 8.270 nan 0.000 0.447 203 S N -1.223 114.519 115.700 0.070 0.000 2.561 203 S HA 0.105 4.573 4.470 -0.003 0.000 0.225 203 S C 1.063 175.434 174.600 -0.381 0.000 0.977 203 S CA 0.776 58.968 58.200 -0.013 0.000 0.926 203 S CB 0.827 64.174 63.200 0.245 0.000 0.769 203 S HN 0.726 nan 8.310 nan 0.000 0.533 204 G N 0.313 108.925 108.800 -0.313 0.000 2.205 204 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.180 204 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.180 204 G C -0.071 174.685 174.900 -0.240 0.000 1.004 204 G CA -0.746 44.059 45.100 -0.492 0.000 0.670 204 G HN 0.373 nan 8.290 nan 0.000 0.496 205 F N 1.615 121.590 119.950 0.041 0.000 2.371 205 F HA 0.703 5.228 4.527 -0.003 0.000 0.329 205 F C 0.829 176.664 175.800 0.057 0.000 1.107 205 F CA -0.005 58.057 58.000 0.103 0.000 1.137 205 F CB 1.582 40.642 39.000 0.099 0.000 1.214 205 F HN 0.259 nan 8.300 nan 0.000 0.536 206 A N 3.773 126.763 122.820 0.283 0.000 2.276 206 A HA 0.613 4.932 4.320 -0.003 0.000 0.316 206 A C -0.558 177.115 177.584 0.149 0.000 1.229 206 A CA -0.694 51.442 52.037 0.165 0.000 0.851 206 A CB 0.126 19.201 19.000 0.125 0.000 1.165 206 A HN 0.523 nan 8.150 nan 0.000 0.513 207 I N 2.544 123.165 120.570 0.085 0.000 2.533 207 I HA 0.072 4.240 4.170 -0.003 0.000 0.284 207 I C 1.008 177.148 176.117 0.038 0.000 1.109 207 I CA 0.666 61.983 61.300 0.028 0.000 1.412 207 I CB 0.154 38.150 38.000 -0.007 0.000 1.396 207 I HN 0.871 nan 8.210 nan 0.000 0.543 208 E N 3.512 123.733 120.200 0.034 0.000 2.290 208 E HA 0.056 4.404 4.350 -0.003 0.000 0.199 208 E C -0.280 176.377 176.600 0.095 0.000 0.912 208 E CA 0.293 56.733 56.400 0.066 0.000 0.924 208 E CB 0.642 30.395 29.700 0.089 0.000 0.901 208 E HN 0.642 nan 8.360 nan 0.000 0.487 209 H N -0.748 118.272 119.070 -0.083 0.000 3.086 209 H HA 0.318 4.872 4.556 -0.002 0.000 0.353 209 H C -1.860 173.389 175.328 -0.133 0.000 1.134 209 H CA -0.565 55.427 56.048 -0.092 0.000 1.248 209 H CB 1.430 31.134 29.762 -0.096 0.000 1.878 209 H HN -0.201 nan 8.280 nan 0.000 0.527 210 V N 4.343 123.959 119.914 -0.496 0.000 2.531 210 V HA 0.377 4.495 4.120 -0.003 0.000 0.301 210 V C -0.465 175.403 176.094 -0.377 0.000 1.034 210 V CA -0.676 61.425 62.300 -0.332 0.000 0.865 210 V CB 1.643 33.342 31.823 -0.207 0.000 0.995 210 V HN 0.807 nan 8.190 nan 0.000 0.424 211 E N 2.900 123.001 120.200 -0.165 0.000 2.241 211 E HA 0.432 4.780 4.350 -0.003 0.000 0.263 211 E C -0.971 175.679 176.600 0.082 0.000 0.882 211 E CA -0.547 55.835 56.400 -0.029 0.000 0.769 211 E CB 1.671 31.435 29.700 0.106 0.000 1.185 211 E HN 0.752 nan 8.360 nan 0.000 0.415 212 E N 4.095 124.356 120.200 0.101 0.000 2.014 212 E HA 0.112 4.461 4.350 -0.003 0.000 0.275 212 E C -0.809 175.866 176.600 0.125 0.000 0.997 212 E CA -0.527 55.974 56.400 0.169 0.000 0.804 212 E CB 0.573 30.355 29.700 0.136 0.000 1.090 212 E HN 0.351 nan 8.360 nan 0.000 0.401 213 F N 3.751 123.737 119.950 0.060 0.000 2.571 213 F HA 0.051 4.576 4.527 -0.003 0.000 0.384 213 F C -0.390 175.415 175.800 0.008 0.000 1.058 213 F CA -0.802 57.230 58.000 0.053 0.000 1.200 213 F CB 0.358 39.438 39.000 0.133 0.000 1.077 213 F HN 0.381 nan 8.300 nan 0.000 0.558 214 C N 10.054 128.885 119.300 -0.783 0.000 2.322 214 C HA 0.590 5.049 4.460 -0.003 0.000 0.324 214 C C -2.401 172.014 174.990 -0.959 0.000 1.249 214 C CA -2.065 56.510 59.018 -0.739 0.000 1.453 214 C CB 0.255 27.804 27.740 -0.319 0.000 2.145 214 C HN 0.772 nan 8.230 nan 0.000 0.466 215 P HA 0.168 nan 4.420 nan 0.000 0.267 215 P C 0.099 177.289 177.300 -0.184 0.000 1.200 215 P CA 0.380 63.230 63.100 -0.418 0.000 0.772 215 P CB 0.536 32.119 31.700 -0.195 0.000 0.855 216 T N -1.620 112.903 114.554 -0.051 0.000 2.813 216 T HA 0.093 4.441 4.350 -0.003 0.000 0.297 216 T C 0.827 175.507 174.700 -0.034 0.000 1.036 216 T CA -0.357 61.723 62.100 -0.032 0.000 1.044 216 T CB 0.337 69.208 68.868 0.006 0.000 0.993 216 T HN 0.211 nan 8.240 nan 0.000 0.535 217 D N 0.974 121.355 120.400 -0.031 0.000 2.149 217 D HA -0.057 4.582 4.640 -0.003 0.000 0.198 217 D C 2.309 178.600 176.300 -0.015 0.000 0.990 217 D CA 1.663 55.647 54.000 -0.027 0.000 0.839 217 D CB -0.765 40.020 40.800 -0.024 0.000 0.948 217 D HN 0.747 nan 8.370 nan 0.000 0.460 218 A N 0.626 123.443 122.820 -0.005 0.000 1.902 218 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 218 A C 2.122 179.712 177.584 0.010 0.000 1.181 218 A CA 1.404 53.443 52.037 0.003 0.000 0.623 218 A CB -0.588 18.417 19.000 0.008 0.000 0.818 218 A HN 0.210 nan 8.150 nan 0.000 0.443 219 Q N -0.588 119.222 119.800 0.018 0.000 2.084 219 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 219 Q C 2.011 178.021 176.000 0.017 0.000 0.978 219 Q CA 1.546 57.369 55.803 0.033 0.000 0.844 219 Q CB -0.308 28.468 28.738 0.063 0.000 0.898 219 Q HN 0.753 nan 8.270 nan 0.000 0.426 220 I N 0.071 120.639 120.570 -0.004 0.000 2.315 220 I HA -0.232 3.937 4.170 -0.003 0.000 0.248 220 I C 2.086 178.195 176.117 -0.013 0.000 1.117 220 I CA 1.004 62.293 61.300 -0.017 0.000 1.404 220 I CB -0.269 37.708 38.000 -0.039 0.000 1.071 220 I HN 0.192 nan 8.210 nan 0.000 0.419 221 T N 0.738 115.286 114.554 -0.009 0.000 2.777 221 T HA -0.095 4.254 4.350 -0.003 0.000 0.266 221 T C 2.063 176.762 174.700 -0.001 0.000 1.040 221 T CA 1.437 63.533 62.100 -0.007 0.000 1.141 221 T CB -0.211 68.654 68.868 -0.006 0.000 0.868 221 T HN 0.459 nan 8.240 nan 0.000 0.444 222 A N 1.274 124.098 122.820 0.006 0.000 1.969 222 A HA 0.057 4.375 4.320 -0.003 0.000 0.218 222 A C 1.493 179.085 177.584 0.013 0.000 1.169 222 A CA 0.895 52.939 52.037 0.012 0.000 0.635 222 A CB -0.059 18.953 19.000 0.019 0.000 0.810 222 A HN 0.387 nan 8.150 nan 0.000 0.445 223 R N -0.989 119.519 120.500 0.013 0.000 2.585 223 R HA 0.253 4.591 4.340 -0.003 0.000 0.278 223 R C -2.403 173.899 176.300 0.002 0.000 1.663 223 R CA -1.693 54.415 56.100 0.014 0.000 1.592 223 R CB 0.973 31.291 30.300 0.029 0.000 1.200 223 R HN 0.125 nan 8.270 nan 0.000 0.611 224 P HA -0.304 nan 4.420 nan 0.000 0.218 224 P C 1.221 178.502 177.300 -0.032 0.000 1.150 224 P CA 1.328 64.415 63.100 -0.022 0.000 0.841 224 P CB 0.293 31.980 31.700 -0.021 0.000 0.784 225 E N 0.262 120.450 120.200 -0.020 0.000 2.209 225 E HA -0.177 4.171 4.350 -0.003 0.000 0.196 225 E C 1.781 178.365 176.600 -0.026 0.000 0.993 225 E CA 1.177 57.563 56.400 -0.022 0.000 0.819 225 E CB -1.380 28.323 29.700 0.006 0.000 0.745 225 E HN 0.316 nan 8.360 nan 0.000 0.477 226 L N 0.702 121.917 121.223 -0.013 0.000 2.362 226 L HA -0.019 4.319 4.340 -0.003 0.000 0.219 226 L C 2.702 179.537 176.870 -0.059 0.000 1.134 226 L CA 0.610 55.439 54.840 -0.017 0.000 0.807 226 L CB -0.579 41.482 42.059 0.003 0.000 0.927 226 L HN 0.139 nan 8.230 nan 0.000 0.447 227 A N 1.252 124.028 122.820 -0.074 0.000 1.986 227 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 227 A C 2.258 179.766 177.584 -0.128 0.000 1.171 227 A CA 1.949 53.928 52.037 -0.097 0.000 0.640 227 A CB -0.469 18.472 19.000 -0.097 0.000 0.811 227 A HN 0.676 nan 8.150 nan 0.000 0.451 228 E N -0.343 119.757 120.200 -0.166 0.000 2.268 228 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 228 E C 1.219 177.804 176.600 -0.024 0.000 0.995 228 E CA 1.303 57.555 56.400 -0.247 0.000 0.836 228 E CB -0.290 29.100 29.700 -0.517 0.000 0.763 228 E HN 0.528 nan 8.360 nan 0.000 0.491 229 E N 0.828 121.006 120.200 -0.037 0.000 2.418 229 E HA 0.009 4.358 4.350 -0.003 0.000 0.197 229 E C 1.774 178.298 176.600 -0.126 0.000 1.026 229 E CA 0.345 56.697 56.400 -0.081 0.000 0.862 229 E CB -0.095 29.517 29.700 -0.145 0.000 0.799 229 E HN 0.354 nan 8.360 nan 0.000 0.518 230 L N 0.558 121.718 121.223 -0.105 0.000 2.201 230 L HA -0.156 4.183 4.340 -0.003 0.000 0.212 230 L C 1.342 178.178 176.870 -0.057 0.000 1.105 230 L CA 0.901 55.682 54.840 -0.099 0.000 0.775 230 L CB -0.093 41.915 42.059 -0.086 0.000 0.913 230 L HN 0.106 nan 8.230 nan 0.000 0.440 231 D N 0.220 120.623 120.400 0.004 0.000 2.213 231 D HA -0.010 4.629 4.640 -0.003 0.000 0.205 231 D C 0.604 176.929 176.300 0.042 0.000 0.961 231 D CA 0.649 54.697 54.000 0.080 0.000 0.853 231 D CB 0.320 41.250 40.800 0.216 0.000 0.967 231 D HN 0.324 nan 8.370 nan 0.000 0.496 232 R N -0.199 120.276 120.500 -0.041 0.000 2.604 232 R HA 0.464 4.802 4.340 -0.003 0.000 0.270 232 R C -3.039 173.038 176.300 -0.371 0.000 1.052 232 R CA -1.347 54.592 56.100 -0.270 0.000 0.902 232 R CB 1.084 31.070 30.300 -0.523 0.000 1.233 232 R HN -0.250 nan 8.270 nan 0.000 0.455 236 L N 3.687 125.135 121.223 0.374 0.000 2.313 236 L HA 0.803 5.141 4.340 -0.003 0.000 0.283 236 L C -1.500 175.413 176.870 0.071 0.000 1.013 236 L CA -0.370 54.594 54.840 0.208 0.000 0.816 236 L CB 1.201 43.301 42.059 0.067 0.000 1.236 236 L HN 0.516 nan 8.230 nan 0.000 0.419 237 L N 6.072 127.280 121.223 -0.025 0.000 2.322 237 L HA 0.758 5.096 4.340 -0.003 0.000 0.281 237 L C -0.935 175.725 176.870 -0.349 0.000 1.014 237 L CA -0.919 53.802 54.840 -0.198 0.000 0.815 237 L CB 1.840 43.826 42.059 -0.122 0.000 1.247 237 L HN 0.313 nan 8.230 nan 0.000 0.421 238 V N 1.349 120.824 119.914 -0.730 0.000 2.709 238 V HA 0.482 4.601 4.120 -0.003 0.000 0.308 238 V C -0.376 175.250 176.094 -0.779 0.000 1.062 238 V CA -0.484 61.339 62.300 -0.796 0.000 0.901 238 V CB 2.118 33.261 31.823 -1.133 0.000 1.003 238 V HN 0.796 nan 8.190 nan 0.000 0.425 239 S N 2.421 117.874 115.700 -0.412 0.000 2.500 239 S HA 0.918 5.387 4.470 -0.003 0.000 0.301 239 S C -0.461 174.037 174.600 -0.171 0.000 1.092 239 S CA 0.164 58.207 58.200 -0.262 0.000 1.030 239 S CB 1.439 64.571 63.200 -0.112 0.000 1.031 239 S HN 1.349 nan 8.310 nan 0.000 0.483 240 A N 3.890 126.652 122.820 -0.098 0.000 2.556 240 A HA 0.853 5.172 4.320 -0.003 0.000 0.294 240 A C -0.841 176.900 177.584 0.262 0.000 1.091 240 A CA -0.865 51.193 52.037 0.036 0.000 0.704 240 A CB 1.591 20.515 19.000 -0.126 0.000 1.300 240 A HN 0.833 nan 8.150 nan 0.000 0.406 241 R N -0.061 120.641 120.500 0.337 0.000 2.803 241 R HA 0.711 5.049 4.340 -0.003 0.000 0.276 241 R C -0.432 176.071 176.300 0.337 0.000 0.978 241 R CA -0.603 55.669 56.100 0.286 0.000 0.939 241 R CB 1.525 31.933 30.300 0.181 0.000 1.179 241 R HN 0.968 nan 8.270 nan 0.000 0.472 242 R N 0.000 120.595 120.500 0.159 0.000 2.786 242 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 242 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 242 R CB 0.000 30.125 30.300 -0.292 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535