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 3ixk_1_B DATA FIRST_RESID 46 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEXXXXSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.355 174.600 -0.408 0.000 1.055 46 S CA 0.000 57.938 58.200 -0.436 0.000 1.107 46 S CB 0.000 63.098 63.200 -0.170 0.000 0.593 47 F N 2.562 122.557 119.950 0.074 0.000 2.797 47 F HA 0.094 4.620 4.527 -0.001 0.000 0.302 47 F C 2.296 178.135 175.800 0.065 0.000 1.130 47 F CA 0.380 58.428 58.000 0.079 0.000 1.387 47 F CB -0.651 38.407 39.000 0.097 0.000 1.107 47 F HN 0.534 nan 8.300 nan 0.000 0.577 48 V N -1.353 118.647 119.914 0.143 0.000 2.392 48 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 48 V C 1.917 178.075 176.094 0.106 0.000 1.059 48 V CA 1.891 64.252 62.300 0.101 0.000 1.051 48 V CB -1.076 30.779 31.823 0.053 0.000 0.658 48 V HN 0.314 nan 8.190 nan 0.000 0.455 49 E N 0.274 120.542 120.200 0.113 0.000 2.219 49 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 49 E C 2.006 178.705 176.600 0.164 0.000 0.998 49 E CA 1.971 58.449 56.400 0.129 0.000 0.818 49 E CB -0.248 29.520 29.700 0.115 0.000 0.741 49 E HN 0.666 nan 8.360 nan 0.000 0.477 50 M N -0.046 119.658 119.600 0.174 0.000 2.337 50 M HA 0.094 4.573 4.480 -0.001 0.000 0.256 50 M C 0.104 176.467 176.300 0.105 0.000 1.075 50 M CA -0.150 55.248 55.300 0.163 0.000 1.024 50 M CB 1.134 33.849 32.600 0.191 0.000 1.429 50 M HN -0.195 nan 8.290 nan 0.000 0.497 51 V N 2.415 122.383 119.914 0.089 0.000 2.763 51 V HA -0.071 4.048 4.120 -0.001 0.000 0.306 51 V C 0.317 176.411 176.094 0.000 0.000 1.059 51 V CA 0.330 62.655 62.300 0.042 0.000 1.138 51 V CB 0.161 32.005 31.823 0.034 0.000 0.940 51 V HN 0.510 nan 8.190 nan 0.000 0.489 52 D N 2.807 123.197 120.400 -0.017 0.000 2.751 52 D HA -0.179 4.461 4.640 -0.001 0.000 0.233 52 D C 0.974 177.227 176.300 -0.079 0.000 1.149 52 D CA 1.244 55.217 54.000 -0.045 0.000 0.682 52 D CB -0.861 39.906 40.800 -0.054 0.000 1.068 52 D HN 0.939 nan 8.370 nan 0.000 0.429 53 N N -0.148 118.521 118.700 -0.051 0.000 2.398 53 N HA -0.052 4.687 4.740 -0.001 0.000 0.188 53 N C 0.338 175.813 175.510 -0.059 0.000 1.122 53 N CA 0.153 53.159 53.050 -0.073 0.000 0.866 53 N CB 0.123 38.620 38.487 0.017 0.000 0.970 53 N HN 0.363 nan 8.380 nan 0.000 0.462 54 L N 0.383 121.569 121.223 -0.062 0.000 2.322 54 L HA 0.536 4.875 4.340 -0.001 0.000 0.279 54 L C 0.424 177.184 176.870 -0.184 0.000 1.036 54 L CA -0.809 53.977 54.840 -0.090 0.000 0.807 54 L CB 1.356 43.417 42.059 0.004 0.000 1.226 54 L HN -0.048 nan 8.230 nan 0.000 0.433 55 R N 0.918 121.137 120.500 -0.468 0.000 2.905 55 R HA 0.889 5.229 4.340 -0.001 0.000 0.260 55 R C -0.523 175.281 176.300 -0.826 0.000 1.086 55 R CA -0.834 54.934 56.100 -0.552 0.000 0.978 55 R CB 2.112 32.142 30.300 -0.450 0.000 1.215 55 R HN 0.837 nan 8.270 nan 0.000 0.480 56 G N 0.471 108.990 108.800 -0.467 0.000 2.316 56 G HA2 0.219 4.178 3.960 -0.001 0.000 0.296 56 G HA3 0.219 4.178 3.960 -0.001 0.000 0.296 56 G C -1.748 173.094 174.900 -0.096 0.000 1.399 56 G CA -0.796 44.156 45.100 -0.247 0.000 0.833 56 G HN 0.143 nan 8.290 nan 0.000 0.565 57 K N 0.662 121.058 120.400 -0.006 0.000 2.172 57 K HA 0.591 4.910 4.320 -0.001 0.000 0.276 57 K C 0.520 177.074 176.600 -0.076 0.000 1.013 57 K CA -0.691 55.581 56.287 -0.025 0.000 0.913 57 K CB 1.543 34.050 32.500 0.012 0.000 1.055 57 K HN 0.491 nan 8.250 nan 0.000 0.461 58 S N 1.063 116.724 115.700 -0.064 0.000 3.074 58 S HA 0.105 4.575 4.470 -0.001 0.000 0.359 58 S C 1.148 175.727 174.600 -0.035 0.000 1.207 58 S CA 1.560 59.729 58.200 -0.051 0.000 1.061 58 S CB -0.780 62.408 63.200 -0.020 0.000 0.769 58 S HN 0.825 nan 8.310 nan 0.000 0.512 59 G N 4.116 112.894 108.800 -0.036 0.000 2.143 59 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.248 59 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.248 59 G C 0.293 175.205 174.900 0.020 0.000 0.991 59 G CA 0.589 45.692 45.100 0.005 0.000 0.689 59 G HN 0.735 nan 8.290 nan 0.000 0.522 60 Q N -0.880 118.931 119.800 0.018 0.000 2.140 60 Q HA 0.470 4.809 4.340 -0.001 0.000 0.227 60 Q C 0.842 176.995 176.000 0.254 0.000 0.798 60 Q CA 0.247 56.117 55.803 0.112 0.000 0.987 60 Q CB 1.955 30.740 28.738 0.078 0.000 1.161 60 Q HN 1.658 nan 8.270 nan 0.000 0.480 61 G N 0.779 109.616 108.800 0.062 0.000 2.528 61 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.681 61 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.681 61 G C -1.565 173.252 174.900 -0.138 0.000 1.340 61 G CA -1.067 44.048 45.100 0.024 0.000 0.855 61 G HN 0.087 nan 8.290 nan 0.000 0.649 62 Y N 0.922 121.186 120.300 -0.059 0.000 2.327 62 Y HA 0.621 5.170 4.550 -0.001 0.000 0.336 62 Y C 0.771 176.595 175.900 -0.126 0.000 1.035 62 Y CA -0.093 57.927 58.100 -0.134 0.000 1.165 62 Y CB 1.164 39.553 38.460 -0.119 0.000 1.181 62 Y HN 0.730 nan 8.280 nan 0.000 0.494 63 Y N 0.561 120.881 120.300 0.034 0.000 2.570 63 Y HA 0.814 5.363 4.550 -0.002 0.000 0.345 63 Y C -1.566 174.349 175.900 0.024 0.000 1.014 63 Y CA -1.878 56.214 58.100 -0.014 0.000 1.063 63 Y CB 0.885 39.372 38.460 0.045 0.000 1.272 63 Y HN 0.368 nan 8.280 nan 0.000 0.477 64 V N 1.793 121.839 119.914 0.219 0.000 2.769 64 V HA 0.395 4.514 4.120 -0.001 0.000 0.312 64 V C -0.659 175.554 176.094 0.199 0.000 1.061 64 V CA -0.868 61.516 62.300 0.141 0.000 0.931 64 V CB 1.720 33.558 31.823 0.024 0.000 1.010 64 V HN 0.988 nan 8.190 nan 0.000 0.433 65 E N 5.894 126.212 120.200 0.197 0.000 2.344 65 E HA 0.414 4.764 4.350 -0.001 0.000 0.270 65 E C -0.729 175.924 176.600 0.089 0.000 1.021 65 E CA -0.114 56.387 56.400 0.169 0.000 0.887 65 E CB 0.764 30.590 29.700 0.209 0.000 0.997 65 E HN 0.695 nan 8.360 nan 0.000 0.429 66 M N 2.355 121.993 119.600 0.063 0.000 2.691 66 M HA 0.362 4.841 4.480 -0.001 0.000 0.293 66 M C -0.740 175.583 176.300 0.037 0.000 1.259 66 M CA -0.987 54.325 55.300 0.021 0.000 0.827 66 M CB 2.550 35.141 32.600 -0.014 0.000 1.753 66 M HN 0.583 nan 8.290 nan 0.000 0.465 67 T N -0.364 114.208 114.554 0.030 0.000 2.861 67 T HA 0.767 5.116 4.350 -0.001 0.000 0.287 67 T C -0.642 174.081 174.700 0.037 0.000 1.003 67 T CA -0.825 61.294 62.100 0.032 0.000 0.977 67 T CB 1.349 70.234 68.868 0.028 0.000 0.996 67 T HN 0.631 nan 8.240 nan 0.000 0.448 68 V N -0.544 119.374 119.914 0.007 0.000 2.715 68 V HA 1.003 5.122 4.120 -0.001 0.000 0.310 68 V C 0.573 176.703 176.094 0.059 0.000 1.054 68 V CA 0.073 62.358 62.300 -0.026 0.000 0.928 68 V CB 0.521 32.169 31.823 -0.292 0.000 1.007 68 V HN 1.949 nan 8.190 nan 0.000 0.437 69 G N 3.225 112.096 108.800 0.118 0.000 2.814 69 G HA2 0.094 4.053 3.960 -0.001 0.000 0.677 69 G HA3 0.094 4.053 3.960 -0.001 0.000 0.677 69 G C -0.398 174.576 174.900 0.124 0.000 1.429 69 G CA -0.320 44.891 45.100 0.185 0.000 0.868 69 G HN 2.013 nan 8.290 nan 0.000 0.553 70 S N 2.096 117.866 115.700 0.118 0.000 2.561 70 S HA 0.767 5.237 4.470 -0.001 0.000 0.303 70 S C -2.350 172.292 174.600 0.071 0.000 1.110 70 S CA -1.072 57.176 58.200 0.080 0.000 1.034 70 S CB 2.766 66.006 63.200 0.067 0.000 1.010 70 S HN 0.830 nan 8.310 nan 0.000 0.482 71 P HA 0.225 nan 4.420 nan 0.000 0.272 71 P C -2.768 174.563 177.300 0.053 0.000 1.223 71 P CA -1.531 61.595 63.100 0.044 0.000 0.784 71 P CB -0.795 30.922 31.700 0.028 0.000 0.923 72 P HA -0.013 nan 4.420 nan 0.000 0.258 72 P C -0.461 176.864 177.300 0.040 0.000 1.187 72 P CA 0.810 63.936 63.100 0.044 0.000 0.767 72 P CB 0.191 31.908 31.700 0.030 0.000 0.770 73 Q N 1.669 121.500 119.800 0.051 0.000 2.290 73 Q HA 0.336 4.675 4.340 -0.001 0.000 0.259 73 Q C -0.113 175.903 176.000 0.027 0.000 0.941 73 Q CA -0.516 55.312 55.803 0.041 0.000 0.912 73 Q CB 1.228 30.012 28.738 0.077 0.000 1.244 73 Q HN 0.322 nan 8.270 nan 0.000 0.441 74 T N 3.927 118.492 114.554 0.018 0.000 2.743 74 T HA 0.470 4.820 4.350 -0.001 0.000 0.293 74 T C -0.296 174.416 174.700 0.021 0.000 0.945 74 T CA -0.254 61.860 62.100 0.023 0.000 1.030 74 T CB 0.139 69.020 68.868 0.022 0.000 0.912 74 T HN 0.306 nan 8.240 nan 0.000 0.483 75 L N 3.609 124.852 121.223 0.033 0.000 2.388 75 L HA 0.473 4.813 4.340 -0.001 0.000 0.264 75 L C 0.143 177.047 176.870 0.056 0.000 0.998 75 L CA -1.034 53.827 54.840 0.034 0.000 0.817 75 L CB 2.139 44.219 42.059 0.035 0.000 1.338 75 L HN 0.554 nan 8.230 nan 0.000 0.414 76 N N 2.954 121.668 118.700 0.023 0.000 2.411 76 N HA 0.377 5.116 4.740 -0.001 0.000 0.259 76 N C -1.035 174.541 175.510 0.111 0.000 1.103 76 N CA -0.432 52.627 53.050 0.015 0.000 0.954 76 N CB 0.962 39.240 38.487 -0.348 0.000 1.085 76 N HN 0.245 nan 8.380 nan 0.000 0.485 77 I N 3.042 123.711 120.570 0.164 0.000 2.378 77 I HA 0.211 4.381 4.170 -0.001 0.000 0.291 77 I C 0.027 176.167 176.117 0.038 0.000 0.992 77 I CA -0.878 60.502 61.300 0.134 0.000 1.154 77 I CB 1.321 39.404 38.000 0.138 0.000 1.315 77 I HN 0.379 nan 8.210 nan 0.000 0.448 78 L N 7.409 128.520 121.223 -0.186 0.000 2.455 78 L HA 0.142 4.482 4.340 -0.001 0.000 0.272 78 L C -0.106 176.614 176.870 -0.249 0.000 1.174 78 L CA 0.379 54.939 54.840 -0.468 0.000 0.869 78 L CB 0.787 42.177 42.059 -1.115 0.000 1.130 78 L HN 0.333 nan 8.230 nan 0.000 0.474 79 V N 5.238 125.039 119.914 -0.189 0.000 2.372 79 V HA 0.230 4.349 4.120 -0.001 0.000 0.261 79 V C -0.410 175.584 176.094 -0.168 0.000 1.055 79 V CA -0.315 61.883 62.300 -0.171 0.000 0.930 79 V CB 0.876 32.612 31.823 -0.145 0.000 1.031 79 V HN 0.818 nan 8.190 nan 0.000 0.479 80 D N 3.015 123.322 120.400 -0.155 0.000 2.505 80 D HA 0.320 4.960 4.640 -0.001 0.000 0.250 80 D C 0.908 177.172 176.300 -0.059 0.000 1.164 80 D CA -0.256 53.688 54.000 -0.093 0.000 0.870 80 D CB 1.901 42.659 40.800 -0.070 0.000 1.160 80 D HN 0.533 nan 8.370 nan 0.000 0.549 81 T N 0.068 114.600 114.554 -0.038 0.000 3.144 81 T HA 0.237 4.586 4.350 -0.001 0.000 0.249 81 T C 1.431 176.252 174.700 0.202 0.000 1.089 81 T CA 0.053 62.179 62.100 0.043 0.000 0.989 81 T CB 0.399 69.195 68.868 -0.120 0.000 0.992 81 T HN 0.317 nan 8.240 nan 0.000 0.540 82 G N 0.945 109.834 108.800 0.150 0.000 3.233 82 G HA2 0.449 4.408 3.960 -0.001 0.000 0.234 82 G HA3 0.449 4.408 3.960 -0.001 0.000 0.234 82 G C 0.371 175.362 174.900 0.150 0.000 1.137 82 G CA 0.169 45.394 45.100 0.209 0.000 0.763 82 G HN 0.737 nan 8.290 nan 0.000 0.549 83 S N -1.900 113.858 115.700 0.095 0.000 2.819 83 S HA 0.674 5.144 4.470 -0.001 0.000 0.299 83 S C 0.076 174.686 174.600 0.017 0.000 1.192 83 S CA -0.011 58.219 58.200 0.050 0.000 0.847 83 S CB 1.700 65.045 63.200 0.241 0.000 1.224 83 S HN -0.046 nan 8.310 nan 0.000 0.537 84 S N -0.094 115.622 115.700 0.026 0.000 2.817 84 S HA 0.373 4.842 4.470 -0.001 0.000 0.262 84 S C -0.588 174.083 174.600 0.120 0.000 1.051 84 S CA -0.417 57.808 58.200 0.041 0.000 1.185 84 S CB -0.250 62.944 63.200 -0.009 0.000 1.152 84 S HN 0.675 nan 8.310 nan 0.000 0.653 85 N N 1.501 120.305 118.700 0.173 0.000 2.456 85 N HA 0.476 5.215 4.740 -0.001 0.000 0.288 85 N C -1.184 174.537 175.510 0.352 0.000 1.059 85 N CA -0.404 52.802 53.050 0.260 0.000 0.946 85 N CB 0.691 39.358 38.487 0.299 0.000 1.150 85 N HN 0.138 nan 8.380 nan 0.000 0.479 86 F N 2.454 122.499 119.950 0.159 0.000 2.411 86 F HA 0.703 5.228 4.527 -0.003 0.000 0.350 86 F C -0.384 175.467 175.800 0.085 0.000 1.114 86 F CA -1.302 56.755 58.000 0.095 0.000 1.135 86 F CB -0.025 39.025 39.000 0.082 0.000 1.120 86 F HN 0.506 nan 8.300 nan 0.000 0.495 87 A N 5.459 128.149 122.820 -0.217 0.000 2.549 87 A HA 0.795 5.115 4.320 -0.001 0.000 0.297 87 A C -1.636 175.689 177.584 -0.430 0.000 1.061 87 A CA -0.301 51.483 52.037 -0.421 0.000 0.690 87 A CB 1.564 20.256 19.000 -0.513 0.000 1.287 87 A HN 1.304 nan 8.150 nan 0.000 0.402 88 V N -0.710 118.963 119.914 -0.401 0.000 2.760 88 V HA 0.871 4.990 4.120 -0.001 0.000 0.309 88 V C 0.465 176.550 176.094 -0.015 0.000 1.077 88 V CA -0.324 61.882 62.300 -0.157 0.000 0.910 88 V CB 1.055 32.745 31.823 -0.221 0.000 1.008 88 V HN 1.936 nan 8.190 nan 0.000 0.424 89 G N 2.121 111.010 108.800 0.149 0.000 2.187 89 G HA2 0.442 4.401 3.960 -0.001 0.000 0.239 89 G HA3 0.442 4.401 3.960 -0.001 0.000 0.239 89 G C 0.626 175.583 174.900 0.094 0.000 1.200 89 G CA 0.367 45.512 45.100 0.076 0.000 0.888 89 G HN 2.059 nan 8.290 nan 0.000 0.482 90 A N 1.540 124.369 122.820 0.014 0.000 2.635 90 A HA 0.789 5.108 4.320 -0.001 0.000 0.279 90 A C 0.722 178.191 177.584 -0.191 0.000 1.122 90 A CA 0.909 52.969 52.037 0.038 0.000 0.965 90 A CB 0.204 19.208 19.000 0.007 0.000 1.221 90 A HN 2.012 nan 8.150 nan 0.000 0.566 91 A N 0.077 122.589 122.820 -0.513 0.000 2.606 91 A HA 0.762 5.081 4.320 -0.001 0.000 0.293 91 A C -3.264 173.720 177.584 -1.000 0.000 1.082 91 A CA -1.493 50.074 52.037 -0.783 0.000 0.685 91 A CB 0.546 19.358 19.000 -0.314 0.000 1.284 91 A HN -0.012 nan 8.150 nan 0.000 0.408 92 P HA 0.153 nan 4.420 nan 0.000 0.263 92 P C -0.818 176.358 177.300 -0.206 0.000 1.175 92 P CA 0.810 63.662 63.100 -0.414 0.000 0.761 92 P CB 0.115 31.694 31.700 -0.202 0.000 0.794 93 H N 3.828 122.743 119.070 -0.259 0.000 2.974 93 H HA 0.215 4.771 4.556 -0.001 0.000 0.366 93 H C -1.994 173.189 175.328 -0.241 0.000 1.155 93 H CA -1.896 54.003 56.048 -0.250 0.000 1.186 93 H CB 2.316 31.902 29.762 -0.293 0.000 1.799 93 H HN 0.108 nan 8.280 nan 0.000 0.541 94 P HA -0.088 nan 4.420 nan 0.000 0.221 94 P C 0.761 178.055 177.300 -0.009 0.000 1.145 94 P CA 1.046 63.924 63.100 -0.369 0.000 0.795 94 P CB 0.079 31.392 31.700 -0.646 0.000 0.775 95 F N -1.662 118.375 119.950 0.146 0.000 2.695 95 F HA 0.259 4.785 4.527 -0.002 0.000 0.303 95 F C 1.186 176.805 175.800 -0.301 0.000 1.091 95 F CA -0.978 56.991 58.000 -0.052 0.000 1.300 95 F CB -0.478 38.544 39.000 0.037 0.000 1.071 95 F HN -0.183 nan 8.300 nan 0.000 0.578 96 L N 0.362 121.506 121.223 -0.131 0.000 2.289 96 L HA 0.253 4.593 4.340 -0.001 0.000 0.285 96 L C 1.391 178.143 176.870 -0.197 0.000 1.049 96 L CA -0.414 54.261 54.840 -0.274 0.000 0.804 96 L CB 1.283 43.156 42.059 -0.310 0.000 1.195 96 L HN 0.073 nan 8.230 nan 0.000 0.428 97 H N 3.656 122.686 119.070 -0.067 0.000 2.525 97 H HA 0.146 4.701 4.556 -0.001 0.000 0.275 97 H C 0.178 175.490 175.328 -0.027 0.000 0.984 97 H CA 0.416 56.442 56.048 -0.038 0.000 1.264 97 H CB 0.598 30.324 29.762 -0.061 0.000 1.432 97 H HN 0.563 nan 8.280 nan 0.000 0.549 98 R N -0.826 119.723 120.500 0.081 0.000 2.712 98 R HA 0.351 4.691 4.340 -0.001 0.000 0.272 98 R C -1.874 174.460 176.300 0.057 0.000 1.032 98 R CA -0.955 55.140 56.100 -0.007 0.000 0.874 98 R CB 1.562 31.831 30.300 -0.051 0.000 1.256 98 R HN 0.004 nan 8.270 nan 0.000 0.468 99 Y N -2.032 118.249 120.300 -0.033 0.000 2.656 99 Y HA 0.497 5.046 4.550 -0.001 0.000 0.334 99 Y C -1.602 174.330 175.900 0.054 0.000 1.179 99 Y CA -1.659 56.428 58.100 -0.023 0.000 1.050 99 Y CB 0.551 38.972 38.460 -0.066 0.000 1.308 99 Y HN 0.596 nan 8.280 nan 0.000 0.456 100 Y N 2.627 122.998 120.300 0.119 0.000 2.511 100 Y HA 0.326 4.875 4.550 -0.002 0.000 0.332 100 Y C -0.530 175.406 175.900 0.061 0.000 1.177 100 Y CA -0.595 57.521 58.100 0.026 0.000 1.422 100 Y CB 0.886 39.341 38.460 -0.007 0.000 1.271 100 Y HN 0.736 nan 8.280 nan 0.000 0.550 101 Q N 6.958 126.687 119.800 -0.118 0.000 2.454 101 Q HA 0.293 4.632 4.340 -0.001 0.000 0.255 101 Q C 0.779 176.486 176.000 -0.487 0.000 1.034 101 Q CA -0.461 55.187 55.803 -0.259 0.000 0.736 101 Q CB 1.151 29.795 28.738 -0.158 0.000 1.210 101 Q HN 0.796 nan 8.270 nan 0.000 0.500 102 R N 0.919 120.956 120.500 -0.773 0.000 2.148 102 R HA -0.182 4.157 4.340 -0.001 0.000 0.227 102 R C 2.144 178.125 176.300 -0.531 0.000 1.103 102 R CA 1.283 56.796 56.100 -0.978 0.000 0.983 102 R CB 0.172 29.660 30.300 -1.353 0.000 0.874 102 R HN 0.601 nan 8.270 nan 0.000 0.451 103 Q N 1.113 120.714 119.800 -0.332 0.000 2.124 103 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 103 Q C 1.586 177.526 176.000 -0.100 0.000 0.977 103 Q CA 1.494 57.199 55.803 -0.164 0.000 0.850 103 Q CB -0.357 28.312 28.738 -0.116 0.000 0.901 103 Q HN 0.420 nan 8.270 nan 0.000 0.429 104 L N 1.480 122.640 121.223 -0.105 0.000 2.645 104 L HA 0.207 4.546 4.340 -0.001 0.000 0.235 104 L C 0.872 177.740 176.870 -0.003 0.000 1.150 104 L CA -0.066 54.746 54.840 -0.047 0.000 0.911 104 L CB 0.016 42.047 42.059 -0.048 0.000 1.077 104 L HN 0.042 nan 8.230 nan 0.000 0.438 105 S N -0.799 114.908 115.700 0.012 0.000 2.561 105 S HA 0.264 4.733 4.470 -0.001 0.000 0.303 105 S C 0.916 175.587 174.600 0.118 0.000 1.110 105 S CA -0.385 57.869 58.200 0.090 0.000 1.034 105 S CB 1.721 65.028 63.200 0.178 0.000 1.010 105 S HN 0.234 nan 8.310 nan 0.000 0.482 106 S N 2.562 118.323 115.700 0.101 0.000 2.527 106 S HA -0.016 4.453 4.470 -0.001 0.000 0.222 106 S C 1.267 175.930 174.600 0.106 0.000 0.985 106 S CA 0.862 59.117 58.200 0.091 0.000 0.921 106 S CB -0.572 62.664 63.200 0.061 0.000 0.772 106 S HN 0.895 nan 8.310 nan 0.000 0.529 107 T N -2.486 112.148 114.554 0.134 0.000 3.054 107 T HA 0.253 4.602 4.350 -0.001 0.000 0.255 107 T C 0.228 175.012 174.700 0.140 0.000 1.035 107 T CA -0.626 61.542 62.100 0.114 0.000 0.941 107 T CB -0.690 68.236 68.868 0.096 0.000 1.026 107 T HN 0.402 nan 8.240 nan 0.000 0.533 108 Y N 3.148 123.500 120.300 0.086 0.000 2.702 108 Y HA 0.374 4.923 4.550 -0.000 0.000 0.336 108 Y C 0.180 176.122 175.900 0.069 0.000 1.235 108 Y CA -0.547 57.614 58.100 0.101 0.000 1.492 108 Y CB 0.410 38.919 38.460 0.082 0.000 1.308 108 Y HN 0.083 nan 8.280 nan 0.000 0.589 109 R N 4.451 124.359 120.500 -0.988 0.000 2.574 109 R HA 0.184 4.523 4.340 -0.001 0.000 0.288 109 R C -1.594 174.157 176.300 -0.916 0.000 1.004 109 R CA -1.045 54.633 56.100 -0.704 0.000 0.895 109 R CB 1.358 31.485 30.300 -0.289 0.000 1.191 109 R HN 0.650 nan 8.270 nan 0.000 0.444 110 D N 2.542 122.627 120.400 -0.526 0.000 2.302 110 D HA 0.140 4.779 4.640 -0.001 0.000 0.248 110 D C 0.342 176.591 176.300 -0.084 0.000 1.094 110 D CA -0.130 53.764 54.000 -0.178 0.000 0.897 110 D CB 1.411 42.245 40.800 0.057 0.000 1.200 110 D HN 0.457 nan 8.370 nan 0.000 0.429 111 L N 2.766 123.984 121.223 -0.008 0.000 2.693 111 L HA 0.273 4.612 4.340 -0.001 0.000 0.235 111 L C 0.687 177.578 176.870 0.034 0.000 1.127 111 L CA -0.212 54.633 54.840 0.009 0.000 0.914 111 L CB 0.065 42.137 42.059 0.023 0.000 1.193 111 L HN 0.454 nan 8.230 nan 0.000 0.502 112 R N 1.463 121.994 120.500 0.052 0.000 3.205 112 R HA -0.203 4.136 4.340 -0.001 0.000 0.249 112 R C -0.278 176.052 176.300 0.050 0.000 0.937 112 R CA 0.730 56.861 56.100 0.052 0.000 0.641 112 R CB -1.177 29.145 30.300 0.036 0.000 1.114 112 R HN 0.234 nan 8.270 nan 0.000 0.451 113 K N -0.269 120.169 120.400 0.064 0.000 2.582 113 K HA 0.317 4.636 4.320 -0.001 0.000 0.259 113 K C -0.221 176.427 176.600 0.082 0.000 0.973 113 K CA 0.013 56.337 56.287 0.062 0.000 0.880 113 K CB 1.303 33.836 32.500 0.055 0.000 1.310 113 K HN 0.186 nan 8.250 nan 0.000 0.443 114 G N 1.469 110.316 108.800 0.079 0.000 2.562 114 G HA2 0.599 4.558 3.960 -0.001 0.000 0.275 114 G HA3 0.599 4.558 3.960 -0.001 0.000 0.275 114 G C -1.099 173.868 174.900 0.112 0.000 1.196 114 G CA -0.420 44.740 45.100 0.102 0.000 0.908 114 G HN 0.452 nan 8.290 nan 0.000 0.524 115 V N -0.314 119.691 119.914 0.153 0.000 3.147 115 V HA 0.689 4.809 4.120 -0.001 0.000 0.299 115 V C -2.090 174.084 176.094 0.134 0.000 1.302 115 V CA -1.046 61.330 62.300 0.127 0.000 1.015 115 V CB 1.967 33.878 31.823 0.146 0.000 1.086 115 V HN 0.884 nan 8.190 nan 0.000 0.437 116 Y N 4.713 124.915 120.300 -0.162 0.000 2.376 116 Y HA 0.818 5.366 4.550 -0.003 0.000 0.340 116 Y C -1.321 174.240 175.900 -0.563 0.000 0.965 116 Y CA -0.678 57.244 58.100 -0.296 0.000 1.078 116 Y CB 2.184 40.530 38.460 -0.190 0.000 1.193 116 Y HN 0.504 nan 8.280 nan 0.000 0.452 117 V N 8.439 127.378 119.914 -1.625 0.000 2.447 117 V HA 0.417 4.536 4.120 -0.001 0.000 0.292 117 V C -2.521 172.534 176.094 -1.732 0.000 1.021 117 V CA -1.672 59.627 62.300 -1.667 0.000 0.850 117 V CB 1.625 32.363 31.823 -1.808 0.000 1.005 117 V HN 0.659 nan 8.190 nan 0.000 0.426 118 P HA 0.579 nan 4.420 nan 0.000 0.290 118 P C -1.637 175.173 177.300 -0.817 0.000 1.275 118 P CA -0.451 62.119 63.100 -0.883 0.000 0.841 118 P CB 1.291 32.698 31.700 -0.488 0.000 1.042 119 Y N -1.187 118.999 120.300 -0.190 0.000 2.659 119 Y HA 0.291 4.842 4.550 0.001 0.000 0.333 119 Y C 2.190 178.078 175.900 -0.021 0.000 1.064 119 Y CA -0.475 57.584 58.100 -0.067 0.000 1.141 119 Y CB 0.268 38.736 38.460 0.013 0.000 1.316 119 Y HN 0.191 nan 8.280 nan 0.000 0.509 120 T N -0.831 113.832 114.554 0.181 0.000 2.721 120 T HA -0.276 4.074 4.350 -0.001 0.000 0.268 120 T C 1.476 176.242 174.700 0.110 0.000 1.038 120 T CA 2.288 64.448 62.100 0.101 0.000 1.145 120 T CB -0.096 68.815 68.868 0.072 0.000 0.858 120 T HN 0.612 nan 8.240 nan 0.000 0.459 121 Q N 0.059 119.953 119.800 0.157 0.000 2.442 121 Q HA 0.366 4.705 4.340 -0.001 0.000 0.228 121 Q C 0.954 177.055 176.000 0.167 0.000 0.902 121 Q CA 0.625 56.507 55.803 0.133 0.000 0.933 121 Q CB 0.661 29.465 28.738 0.109 0.000 1.071 121 Q HN 0.507 nan 8.270 nan 0.000 0.562 122 G N -0.338 108.609 108.800 0.246 0.000 2.911 122 G HA2 0.600 4.560 3.960 -0.001 0.000 0.299 122 G HA3 0.600 4.560 3.960 -0.001 0.000 0.299 122 G C -1.735 173.332 174.900 0.277 0.000 1.283 122 G CA -0.517 44.747 45.100 0.273 0.000 0.805 122 G HN 0.115 nan 8.290 nan 0.000 0.548 123 K N -1.268 119.262 120.400 0.217 0.000 2.625 123 K HA 0.470 4.789 4.320 -0.001 0.000 0.284 123 K C -1.663 174.917 176.600 -0.034 0.000 0.984 123 K CA -1.017 55.249 56.287 -0.036 0.000 0.865 123 K CB 1.827 34.302 32.500 -0.042 0.000 1.468 123 K HN 1.022 nan 8.250 nan 0.000 0.407 124 W N 0.613 121.753 121.300 -0.266 0.000 3.075 124 W HA 0.668 5.327 4.660 -0.001 0.000 0.334 124 W C -1.673 174.789 176.519 -0.095 0.000 1.243 124 W CA -0.689 56.517 57.345 -0.232 0.000 1.170 124 W CB 1.416 30.567 29.460 -0.514 0.000 1.452 124 W HN 0.808 nan 8.180 nan 0.000 0.572 125 E N 0.333 120.881 120.200 0.579 0.000 2.317 125 E HA 0.658 5.007 4.350 -0.001 0.000 0.270 125 E C -0.514 176.385 176.600 0.499 0.000 0.885 125 E CA -0.569 56.132 56.400 0.500 0.000 0.760 125 E CB 2.730 32.604 29.700 0.290 0.000 1.227 125 E HN 0.799 nan 8.360 nan 0.000 0.434 126 G N 1.685 110.749 108.800 0.441 0.000 2.561 126 G HA2 0.335 4.294 3.960 -0.001 0.000 0.310 126 G HA3 0.335 4.294 3.960 -0.001 0.000 0.310 126 G C -1.451 173.572 174.900 0.204 0.000 1.292 126 G CA -0.660 44.587 45.100 0.245 0.000 0.811 126 G HN 0.446 nan 8.290 nan 0.000 0.482 127 E N -0.059 120.225 120.200 0.141 0.000 2.199 127 E HA 0.479 4.828 4.350 -0.001 0.000 0.265 127 E C -0.430 176.261 176.600 0.151 0.000 0.882 127 E CA -0.469 56.010 56.400 0.133 0.000 0.759 127 E CB 2.398 32.161 29.700 0.105 0.000 1.148 127 E HN 0.295 nan 8.360 nan 0.000 0.412 128 L N 2.069 123.380 121.223 0.147 0.000 2.436 128 L HA 0.648 4.987 4.340 -0.001 0.000 0.265 128 L C 0.674 177.633 176.870 0.149 0.000 1.168 128 L CA 0.019 54.945 54.840 0.145 0.000 0.815 128 L CB 0.891 43.020 42.059 0.118 0.000 1.109 128 L HN 0.679 nan 8.230 nan 0.000 0.462 129 G N -0.101 108.787 108.800 0.147 0.000 2.523 129 G HA2 0.487 4.446 3.960 -0.001 0.000 0.291 129 G HA3 0.487 4.446 3.960 -0.001 0.000 0.291 129 G C -1.146 173.800 174.900 0.077 0.000 1.450 129 G CA -0.286 44.860 45.100 0.078 0.000 0.790 129 G HN 0.581 nan 8.290 nan 0.000 0.496 130 T N -1.613 112.926 114.554 -0.025 0.000 2.950 130 T HA 0.806 5.156 4.350 -0.001 0.000 0.288 130 T C -0.951 173.793 174.700 0.073 0.000 1.035 130 T CA -0.549 61.578 62.100 0.044 0.000 1.028 130 T CB 2.672 71.547 68.868 0.012 0.000 1.109 130 T HN 0.708 nan 8.240 nan 0.000 0.514 131 D N -0.381 120.104 120.400 0.141 0.000 2.764 131 D HA 0.268 4.907 4.640 -0.001 0.000 0.293 131 D C -1.148 175.242 176.300 0.150 0.000 1.287 131 D CA -0.670 53.435 54.000 0.174 0.000 0.768 131 D CB 1.387 42.380 40.800 0.322 0.000 1.288 131 D HN 0.667 nan 8.370 nan 0.000 0.426 132 L N 0.945 122.249 121.223 0.134 0.000 2.349 132 L HA 0.560 4.899 4.340 -0.001 0.000 0.275 132 L C -0.128 176.817 176.870 0.126 0.000 1.115 132 L CA -0.598 54.308 54.840 0.111 0.000 0.820 132 L CB 1.198 43.308 42.059 0.085 0.000 1.135 132 L HN 0.114 nan 8.230 nan 0.000 0.445 133 V N 1.830 121.827 119.914 0.139 0.000 2.789 133 V HA 0.636 4.755 4.120 -0.001 0.000 0.311 133 V C -0.232 175.934 176.094 0.121 0.000 1.073 133 V CA -0.415 61.978 62.300 0.155 0.000 0.921 133 V CB 2.167 34.150 31.823 0.266 0.000 1.009 133 V HN 0.982 nan 8.190 nan 0.000 0.426 134 S N 3.470 119.215 115.700 0.076 0.000 2.794 134 S HA 0.822 5.292 4.470 -0.001 0.000 0.299 134 S C -1.098 173.514 174.600 0.019 0.000 1.179 134 S CA -0.881 57.356 58.200 0.060 0.000 0.838 134 S CB 2.109 65.334 63.200 0.042 0.000 1.206 134 S HN 0.502 nan 8.310 nan 0.000 0.523 135 I N 1.060 121.643 120.570 0.022 0.000 2.517 135 I HA 0.338 4.508 4.170 -0.001 0.000 0.280 135 I C -2.383 173.736 176.117 0.004 0.000 1.061 135 I CA -2.149 59.158 61.300 0.013 0.000 1.091 135 I CB 2.130 40.144 38.000 0.023 0.000 1.205 135 I HN 0.399 nan 8.210 nan 0.000 0.459 136 P HA -0.155 nan 4.420 nan 0.000 0.218 136 P C 0.734 177.858 177.300 -0.292 0.000 1.146 136 P CA 1.498 64.495 63.100 -0.173 0.000 0.813 136 P CB 0.037 31.596 31.700 -0.235 0.000 0.778 137 H N -1.974 117.123 119.070 0.045 0.000 2.475 137 H HA 0.433 4.988 4.556 -0.001 0.000 0.276 137 H C 1.064 176.430 175.328 0.063 0.000 1.126 137 H CA 0.062 56.140 56.048 0.051 0.000 1.023 137 H CB 0.356 30.146 29.762 0.047 0.000 1.669 137 H HN 0.085 nan 8.280 nan 0.000 0.573 138 G N 1.189 110.063 108.800 0.124 0.000 3.122 138 G HA2 0.363 4.322 3.960 -0.001 0.000 0.180 138 G HA3 0.363 4.322 3.960 -0.001 0.000 0.180 138 G C -2.462 172.508 174.900 0.117 0.000 1.279 138 G CA -1.236 43.939 45.100 0.125 0.000 0.987 138 G HN -0.065 nan 8.290 nan 0.000 0.589 139 P HA 0.187 nan 4.420 nan 0.000 0.276 139 P C -0.812 176.526 177.300 0.063 0.000 1.244 139 P CA -0.543 62.620 63.100 0.105 0.000 0.801 139 P CB 0.908 32.677 31.700 0.115 0.000 1.006 140 N N 1.261 119.991 118.700 0.050 0.000 2.819 140 N HA 0.262 5.001 4.740 -0.001 0.000 0.284 140 N C -0.594 174.931 175.510 0.025 0.000 1.196 140 N CA -0.077 52.991 53.050 0.030 0.000 1.114 140 N CB -0.882 37.619 38.487 0.023 0.000 1.437 140 N HN 0.196 nan 8.380 nan 0.000 0.518 141 V N -1.248 118.680 119.914 0.023 0.000 3.206 141 V HA 0.699 4.819 4.120 -0.001 0.000 0.305 141 V C -0.197 175.906 176.094 0.016 0.000 1.257 141 V CA -0.916 61.391 62.300 0.011 0.000 1.057 141 V CB 1.873 33.691 31.823 -0.008 0.000 1.075 141 V HN 0.144 nan 8.190 nan 0.000 0.443 142 T N 1.702 116.261 114.554 0.007 0.000 2.928 142 T HA 0.745 5.095 4.350 -0.001 0.000 0.296 142 T C -0.596 174.104 174.700 0.001 0.000 1.000 142 T CA -0.278 61.834 62.100 0.021 0.000 0.989 142 T CB 1.468 70.350 68.868 0.024 0.000 1.005 142 T HN 1.610 nan 8.240 nan 0.000 0.442 143 V N 1.633 121.554 119.914 0.013 0.000 3.001 143 V HA 0.783 4.902 4.120 -0.001 0.000 0.314 143 V C -0.470 175.633 176.094 0.014 0.000 1.099 143 V CA -1.519 60.761 62.300 -0.034 0.000 0.989 143 V CB 2.005 33.737 31.823 -0.152 0.000 1.040 143 V HN 0.816 nan 8.190 nan 0.000 0.434 144 R N 1.954 122.450 120.500 -0.006 0.000 2.254 144 R HA 0.807 5.146 4.340 -0.001 0.000 0.318 144 R C -0.321 175.998 176.300 0.031 0.000 1.031 144 R CA 0.510 56.628 56.100 0.030 0.000 0.905 144 R CB 1.001 31.309 30.300 0.013 0.000 1.050 144 R HN 1.346 nan 8.270 nan 0.000 0.456 145 A N 3.826 126.711 122.820 0.108 0.000 2.556 145 A HA 0.403 4.723 4.320 -0.001 0.000 0.294 145 A C -1.275 176.432 177.584 0.206 0.000 1.091 145 A CA -1.075 51.053 52.037 0.150 0.000 0.704 145 A CB 1.376 20.540 19.000 0.273 0.000 1.300 145 A HN 0.764 nan 8.150 nan 0.000 0.406 146 N N 0.645 119.467 118.700 0.204 0.000 2.447 146 N HA 0.286 5.025 4.740 -0.001 0.000 0.263 146 N C -0.782 174.888 175.510 0.266 0.000 1.226 146 N CA 0.757 53.928 53.050 0.202 0.000 0.906 146 N CB 0.326 38.918 38.487 0.174 0.000 1.060 146 N HN 0.519 nan 8.380 nan 0.000 0.468 147 I N 0.992 121.667 120.570 0.174 0.000 2.509 147 I HA 0.409 4.578 4.170 -0.001 0.000 0.293 147 I C -0.007 176.144 176.117 0.056 0.000 1.020 147 I CA -1.046 60.272 61.300 0.029 0.000 1.088 147 I CB 1.875 39.859 38.000 -0.026 0.000 1.267 147 I HN 0.356 nan 8.210 nan 0.000 0.430 148 A N 4.738 127.535 122.820 -0.039 0.000 2.260 148 A HA 0.794 5.113 4.320 -0.001 0.000 0.314 148 A C -0.048 177.456 177.584 -0.133 0.000 1.257 148 A CA -0.536 51.501 52.037 -0.001 0.000 0.871 148 A CB 0.849 19.905 19.000 0.093 0.000 1.166 148 A HN 0.796 nan 8.150 nan 0.000 0.522 149 A N 3.904 126.721 122.820 -0.004 0.000 2.506 149 A HA 0.538 4.857 4.320 -0.001 0.000 0.320 149 A C 0.067 177.606 177.584 -0.075 0.000 1.424 149 A CA -0.352 51.693 52.037 0.012 0.000 1.044 149 A CB -0.618 18.427 19.000 0.075 0.000 1.140 149 A HN 0.777 nan 8.150 nan 0.000 0.538 150 I N 3.262 123.709 120.570 -0.204 0.000 2.664 150 I HA -0.048 4.121 4.170 -0.001 0.000 0.284 150 I C 1.664 177.777 176.117 -0.007 0.000 1.154 150 I CA 0.572 61.757 61.300 -0.192 0.000 1.402 150 I CB 0.686 38.494 38.000 -0.321 0.000 1.395 150 I HN 0.835 nan 8.210 nan 0.000 0.545 151 T N 2.015 116.600 114.554 0.051 0.000 3.046 151 T HA 0.152 4.501 4.350 -0.001 0.000 0.242 151 T C 0.396 175.149 174.700 0.089 0.000 1.018 151 T CA -0.154 61.972 62.100 0.044 0.000 1.131 151 T CB 0.068 68.959 68.868 0.039 0.000 0.904 151 T HN 0.655 nan 8.240 nan 0.000 0.459 152 E N 1.262 121.549 120.200 0.145 0.000 2.369 152 E HA 0.669 5.018 4.350 -0.001 0.000 0.270 152 E C -1.267 175.472 176.600 0.233 0.000 0.909 152 E CA -1.216 55.287 56.400 0.172 0.000 0.775 152 E CB 2.196 31.970 29.700 0.123 0.000 1.270 152 E HN 0.296 nan 8.360 nan 0.000 0.445 153 S N 0.547 116.398 115.700 0.250 0.000 2.547 153 S HA 0.481 4.950 4.470 -0.001 0.000 0.270 153 S C -1.807 172.943 174.600 0.250 0.000 1.150 153 S CA -1.026 57.325 58.200 0.251 0.000 0.850 153 S CB 1.891 65.221 63.200 0.217 0.000 1.118 153 S HN 0.563 nan 8.310 nan 0.000 0.461 154 D N 0.688 121.226 120.400 0.230 0.000 2.542 154 D HA 0.406 5.045 4.640 -0.001 0.000 0.252 154 D C -0.692 175.750 176.300 0.236 0.000 1.222 154 D CA -0.324 53.802 54.000 0.210 0.000 0.895 154 D CB 0.726 41.623 40.800 0.162 0.000 1.207 154 D HN 0.722 nan 8.370 nan 0.000 0.558 155 K N 2.274 122.825 120.400 0.251 0.000 3.071 155 K HA -0.249 4.070 4.320 -0.001 0.000 0.265 155 K C 0.063 176.820 176.600 0.261 0.000 1.060 155 K CA 0.502 56.935 56.287 0.242 0.000 0.767 155 K CB -1.313 31.300 32.500 0.189 0.000 1.241 155 K HN 0.456 nan 8.250 nan 0.000 0.486 156 F N 0.406 120.388 119.950 0.053 0.000 2.390 156 F HA 0.237 4.764 4.527 0.000 0.000 0.281 156 F C 0.538 176.277 175.800 -0.102 0.000 1.016 156 F CA -0.111 57.859 58.000 -0.051 0.000 1.286 156 F CB 0.291 39.183 39.000 -0.180 0.000 1.134 156 F HN -0.075 nan 8.300 nan 0.000 0.597 157 F N 3.256 123.147 119.950 -0.098 0.000 2.590 157 F HA 0.130 4.657 4.527 -0.001 0.000 0.389 157 F C 0.321 175.991 175.800 -0.218 0.000 1.049 157 F CA -0.080 57.685 58.000 -0.391 0.000 1.199 157 F CB -0.639 38.121 39.000 -0.400 0.000 1.058 157 F HN -0.160 nan 8.300 nan 0.000 0.556 158 I N 3.548 123.895 120.570 -0.371 0.000 2.365 158 I HA 0.090 4.259 4.170 -0.001 0.000 0.291 158 I C 0.369 176.166 176.117 -0.532 0.000 1.004 158 I CA -0.754 60.340 61.300 -0.344 0.000 1.311 158 I CB 0.923 38.736 38.000 -0.311 0.000 1.401 158 I HN 0.474 nan 8.210 nan 0.000 0.491 159 N N 4.649 122.827 118.700 -0.870 0.000 2.452 159 N HA 0.132 4.871 4.740 -0.001 0.000 0.266 159 N C 0.819 176.026 175.510 -0.506 0.000 1.209 159 N CA 1.202 53.608 53.050 -1.073 0.000 0.929 159 N CB 0.642 38.177 38.487 -1.587 0.000 1.063 159 N HN 0.830 nan 8.380 nan 0.000 0.472 160 G N 2.070 110.657 108.800 -0.356 0.000 2.153 160 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.252 160 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.252 160 G C 0.930 175.720 174.900 -0.183 0.000 0.994 160 G CA 0.868 45.852 45.100 -0.193 0.000 0.698 160 G HN 0.895 nan 8.290 nan 0.000 0.521 161 S N -0.583 114.929 115.700 -0.313 0.000 2.446 161 S HA 0.034 4.503 4.470 -0.001 0.000 0.225 161 S C 1.429 175.897 174.600 -0.220 0.000 1.016 161 S CA 1.247 59.262 58.200 -0.307 0.000 0.943 161 S CB -0.208 62.561 63.200 -0.718 0.000 0.786 161 S HN 1.265 nan 8.310 nan 0.000 0.508 162 N N 0.648 119.175 118.700 -0.289 0.000 2.909 162 N HA -0.119 4.620 4.740 -0.001 0.000 0.242 162 N C -0.569 174.681 175.510 -0.433 0.000 0.975 162 N CA 1.191 54.094 53.050 -0.246 0.000 0.921 162 N CB -1.286 37.130 38.487 -0.119 0.000 1.112 162 N HN 0.873 nan 8.380 nan 0.000 0.581 163 W N 0.126 121.206 121.300 -0.367 0.000 2.570 163 W HA 0.619 5.279 4.660 -0.000 0.000 0.337 163 W C 0.163 176.598 176.519 -0.139 0.000 1.067 163 W CA -0.527 56.611 57.345 -0.344 0.000 1.229 163 W CB 0.438 29.758 29.460 -0.233 0.000 1.355 163 W HN -0.136 nan 8.180 nan 0.000 0.555 164 E N 1.364 121.701 120.200 0.228 0.000 2.562 164 E HA 0.329 4.678 4.350 -0.001 0.000 0.214 164 E C 0.600 177.435 176.600 0.391 0.000 0.979 164 E CA 0.087 56.558 56.400 0.119 0.000 1.002 164 E CB 1.400 31.100 29.700 0.001 0.000 1.048 164 E HN 0.653 nan 8.360 nan 0.000 0.488 165 G N -0.011 109.107 108.800 0.530 0.000 2.606 165 G HA2 0.635 4.595 3.960 -0.001 0.000 0.300 165 G HA3 0.635 4.595 3.960 -0.001 0.000 0.300 165 G C -1.748 173.325 174.900 0.289 0.000 1.360 165 G CA -0.668 44.662 45.100 0.383 0.000 0.783 165 G HN 0.052 nan 8.290 nan 0.000 0.484 166 I N -0.349 120.346 120.570 0.207 0.000 2.607 166 I HA 0.592 4.761 4.170 -0.001 0.000 0.290 166 I C -1.791 174.468 176.117 0.236 0.000 1.129 166 I CA -1.073 60.311 61.300 0.140 0.000 1.042 166 I CB 2.114 40.274 38.000 0.266 0.000 1.242 166 I HN 0.461 nan 8.210 nan 0.000 0.421 167 L N 8.004 129.295 121.223 0.113 0.000 2.337 167 L HA 0.628 4.968 4.340 -0.001 0.000 0.269 167 L C 0.062 176.940 176.870 0.014 0.000 1.018 167 L CA -0.107 54.775 54.840 0.071 0.000 0.876 167 L CB 1.014 42.967 42.059 -0.178 0.000 1.236 167 L HN 0.633 nan 8.230 nan 0.000 0.436 168 G N 4.962 113.832 108.800 0.116 0.000 2.367 168 G HA2 0.320 4.279 3.960 -0.001 0.000 0.280 168 G HA3 0.320 4.279 3.960 -0.001 0.000 0.280 168 G C 0.499 175.410 174.900 0.019 0.000 1.175 168 G CA -0.311 44.839 45.100 0.084 0.000 1.001 168 G HN 0.731 nan 8.290 nan 0.000 0.437 169 L N 2.054 123.242 121.223 -0.058 0.000 2.592 169 L HA 0.249 4.588 4.340 -0.001 0.000 0.227 169 L C 1.942 178.810 176.870 -0.002 0.000 1.127 169 L CA -0.100 54.669 54.840 -0.118 0.000 0.884 169 L CB -0.122 41.655 42.059 -0.470 0.000 1.065 169 L HN 0.586 nan 8.230 nan 0.000 0.457 170 A N -0.977 121.817 122.820 -0.043 0.000 2.275 170 A HA 0.383 4.703 4.320 -0.001 0.000 0.282 170 A C -0.649 176.724 177.584 -0.351 0.000 1.275 170 A CA -0.128 51.724 52.037 -0.308 0.000 0.842 170 A CB 0.024 18.879 19.000 -0.242 0.000 1.280 170 A HN 0.089 nan 8.150 nan 0.000 0.508 171 Y N -1.665 118.526 120.300 -0.182 0.000 2.354 171 Y HA 0.418 4.967 4.550 -0.002 0.000 0.322 171 Y C 1.701 177.586 175.900 -0.025 0.000 1.253 171 Y CA 0.252 58.313 58.100 -0.065 0.000 1.272 171 Y CB 0.967 39.391 38.460 -0.059 0.000 1.255 171 Y HN 0.719 nan 8.280 nan 0.000 0.500 172 A N 0.871 123.804 122.820 0.189 0.000 1.985 172 A HA -0.330 3.990 4.320 -0.001 0.000 0.223 172 A C 1.983 179.619 177.584 0.086 0.000 1.189 172 A CA 2.387 54.492 52.037 0.114 0.000 0.658 172 A CB -0.810 18.255 19.000 0.108 0.000 0.820 172 A HN 0.953 nan 8.150 nan 0.000 0.464 173 E N -0.203 120.063 120.200 0.110 0.000 2.265 173 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 173 E C 1.462 178.109 176.600 0.079 0.000 0.996 173 E CA 1.311 57.768 56.400 0.095 0.000 0.832 173 E CB -0.231 29.544 29.700 0.125 0.000 0.756 173 E HN 0.870 nan 8.360 nan 0.000 0.491 174 I N -2.939 117.639 120.570 0.014 0.000 4.025 174 I HA 0.404 4.573 4.170 -0.001 0.000 0.336 174 I C 0.499 176.560 176.117 -0.094 0.000 1.390 174 I CA -0.651 60.601 61.300 -0.081 0.000 1.099 174 I CB 0.477 38.267 38.000 -0.350 0.000 1.049 174 I HN -0.128 nan 8.210 nan 0.000 0.394 175 A N 2.191 124.990 122.820 -0.035 0.000 2.462 175 A HA 0.473 4.792 4.320 -0.001 0.000 0.243 175 A C 0.226 177.786 177.584 -0.040 0.000 1.076 175 A CA -0.173 51.852 52.037 -0.022 0.000 0.773 175 A CB 0.291 19.308 19.000 0.030 0.000 1.010 175 A HN 0.319 nan 8.150 nan 0.000 0.493 176 R N 2.152 122.609 120.500 -0.072 0.000 2.500 176 R HA 0.367 4.706 4.340 -0.001 0.000 0.277 176 R C -2.136 174.157 176.300 -0.012 0.000 1.026 176 R CA -2.443 53.609 56.100 -0.080 0.000 1.058 176 R CB 0.021 30.204 30.300 -0.195 0.000 1.078 176 R HN 0.447 nan 8.270 nan 0.000 0.509 177 P HA -0.001 nan 4.420 nan 0.000 0.227 177 P C -0.713 176.589 177.300 0.004 0.000 1.161 177 P CA 0.816 63.915 63.100 -0.001 0.000 0.788 177 P CB 0.390 32.103 31.700 0.022 0.000 0.822 178 D N -2.822 117.587 120.400 0.014 0.000 2.759 178 D HA 0.105 4.744 4.640 -0.001 0.000 0.321 178 D C -0.187 176.128 176.300 0.025 0.000 1.267 178 D CA -0.671 53.340 54.000 0.017 0.000 0.933 178 D CB -0.380 40.432 40.800 0.020 0.000 1.431 178 D HN -0.285 nan 8.370 nan 0.000 0.504 179 D N -0.892 119.525 120.400 0.029 0.000 2.392 179 D HA -0.105 4.534 4.640 -0.001 0.000 0.228 179 D C 1.257 177.581 176.300 0.040 0.000 1.003 179 D CA 0.905 54.928 54.000 0.038 0.000 0.917 179 D CB -0.446 40.377 40.800 0.038 0.000 0.890 179 D HN 0.283 nan 8.370 nan 0.000 0.532 180 S N -0.761 114.960 115.700 0.035 0.000 2.562 180 S HA 0.030 4.499 4.470 -0.001 0.000 0.221 180 S C 0.721 175.347 174.600 0.043 0.000 0.975 180 S CA -0.647 57.574 58.200 0.035 0.000 0.918 180 S CB -0.434 62.783 63.200 0.028 0.000 0.772 180 S HN 0.209 nan 8.310 nan 0.000 0.531 181 L N 3.209 124.462 121.223 0.051 0.000 2.312 181 L HA 0.381 4.720 4.340 -0.001 0.000 0.287 181 L C 0.164 177.078 176.870 0.074 0.000 1.091 181 L CA -0.194 54.685 54.840 0.065 0.000 0.846 181 L CB 0.314 42.418 42.059 0.075 0.000 1.219 181 L HN 0.243 nan 8.230 nan 0.000 0.439 182 E N 6.733 126.974 120.200 0.069 0.000 2.415 182 E HA 0.113 4.462 4.350 -0.001 0.000 0.260 182 E C -2.147 174.510 176.600 0.095 0.000 1.016 182 E CA -1.540 54.901 56.400 0.068 0.000 0.924 182 E CB 0.614 30.338 29.700 0.041 0.000 0.961 182 E HN 0.437 nan 8.360 nan 0.000 0.459 183 P HA -0.048 nan 4.420 nan 0.000 0.272 183 P C 0.136 177.521 177.300 0.142 0.000 1.230 183 P CA -0.150 63.038 63.100 0.147 0.000 0.788 183 P CB 0.393 32.167 31.700 0.123 0.000 0.949 184 F N 1.925 121.911 119.950 0.059 0.000 2.043 184 F HA -0.280 4.247 4.527 -0.001 0.000 0.297 184 F C 1.998 177.789 175.800 -0.016 0.000 1.118 184 F CA 1.733 59.720 58.000 -0.022 0.000 1.202 184 F CB -0.859 38.032 39.000 -0.182 0.000 0.965 184 F HN 0.226 nan 8.300 nan 0.000 0.482 185 F N 1.207 121.095 119.950 -0.105 0.000 2.234 185 F HA -0.134 4.391 4.527 -0.004 0.000 0.299 185 F C 1.957 177.660 175.800 -0.162 0.000 1.087 185 F CA 1.978 59.885 58.000 -0.156 0.000 1.340 185 F CB -0.598 38.400 39.000 -0.004 0.000 1.031 185 F HN 0.031 nan 8.300 nan 0.000 0.500 186 D N -0.869 119.557 120.400 0.044 0.000 2.117 186 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 186 D C 2.399 178.608 176.300 -0.151 0.000 0.982 186 D CA 1.517 55.513 54.000 -0.006 0.000 0.828 186 D CB -0.350 40.486 40.800 0.061 0.000 0.967 186 D HN 0.135 nan 8.370 nan 0.000 0.464 187 S N 0.387 115.951 115.700 -0.226 0.000 2.359 187 S HA -0.168 4.302 4.470 -0.001 0.000 0.224 187 S C 1.804 176.170 174.600 -0.390 0.000 1.035 187 S CA 0.603 58.635 58.200 -0.280 0.000 1.018 187 S CB -0.421 62.596 63.200 -0.306 0.000 0.876 187 S HN 0.200 nan 8.310 nan 0.000 0.448 188 L N 1.983 122.820 121.223 -0.644 0.000 1.990 188 L HA -0.103 4.236 4.340 -0.001 0.000 0.213 188 L C 2.210 178.814 176.870 -0.443 0.000 1.072 188 L CA 1.807 56.258 54.840 -0.649 0.000 0.755 188 L CB -0.807 40.703 42.059 -0.915 0.000 0.889 188 L HN 0.167 nan 8.230 nan 0.000 0.432 189 V N -0.484 119.169 119.914 -0.434 0.000 2.358 189 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 189 V C 2.647 178.641 176.094 -0.166 0.000 1.047 189 V CA 1.839 63.982 62.300 -0.263 0.000 1.035 189 V CB -0.679 31.047 31.823 -0.162 0.000 0.658 189 V HN 0.442 nan 8.190 nan 0.000 0.452 190 K N -0.174 120.135 120.400 -0.151 0.000 2.026 190 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 190 K C 2.217 178.730 176.600 -0.145 0.000 1.048 190 K CA 1.817 58.035 56.287 -0.115 0.000 0.929 190 K CB -0.129 32.316 32.500 -0.091 0.000 0.713 190 K HN 0.530 nan 8.250 nan 0.000 0.439 191 Q N -0.298 119.397 119.800 -0.174 0.000 2.398 191 Q HA -0.026 4.313 4.340 -0.001 0.000 0.204 191 Q C 0.801 176.683 176.000 -0.197 0.000 0.932 191 Q CA 0.803 56.508 55.803 -0.164 0.000 0.916 191 Q CB 0.642 29.293 28.738 -0.146 0.000 1.024 191 Q HN 0.344 nan 8.270 nan 0.000 0.504 192 T N -4.141 110.281 114.554 -0.220 0.000 2.773 192 T HA 0.276 4.625 4.350 -0.001 0.000 0.278 192 T C 0.004 174.548 174.700 -0.261 0.000 1.011 192 T CA -0.751 61.209 62.100 -0.232 0.000 1.014 192 T CB 0.885 69.667 68.868 -0.143 0.000 1.293 192 T HN 0.058 nan 8.240 nan 0.000 0.554 193 H N -1.178 117.873 119.070 -0.032 0.000 2.517 193 H HA 0.463 5.019 4.556 -0.000 0.000 0.282 193 H C 0.190 175.520 175.328 0.003 0.000 1.023 193 H CA -0.336 55.706 56.048 -0.010 0.000 1.169 193 H CB 0.223 29.986 29.762 0.003 0.000 1.454 193 H HN 0.216 nan 8.280 nan 0.000 0.556 194 V N 3.621 123.568 119.914 0.055 0.000 2.485 194 V HA 0.013 4.132 4.120 -0.001 0.000 0.287 194 V C -1.756 174.372 176.094 0.055 0.000 1.022 194 V CA -1.357 60.974 62.300 0.051 0.000 1.067 194 V CB 0.599 32.398 31.823 -0.039 0.000 0.967 194 V HN 0.212 nan 8.190 nan 0.000 0.479 195 P HA 0.059 nan 4.420 nan 0.000 0.270 195 P C -0.144 177.265 177.300 0.181 0.000 1.223 195 P CA -0.279 62.903 63.100 0.138 0.000 0.785 195 P CB 0.359 32.155 31.700 0.159 0.000 0.923 196 N N 1.945 120.767 118.700 0.202 0.000 3.298 196 N HA 0.245 4.984 4.740 -0.001 0.000 0.292 196 N C -0.910 174.800 175.510 0.334 0.000 1.271 196 N CA -0.143 53.106 53.050 0.330 0.000 1.184 196 N CB -1.251 37.384 38.487 0.247 0.000 1.452 196 N HN 0.326 nan 8.380 nan 0.000 0.534 197 L N -1.556 119.894 121.223 0.378 0.000 2.710 197 L HA 0.762 5.101 4.340 -0.001 0.000 0.260 197 L C -1.482 175.526 176.870 0.230 0.000 0.993 197 L CA -1.230 53.702 54.840 0.153 0.000 0.877 197 L CB 1.294 43.365 42.059 0.020 0.000 1.461 197 L HN -0.024 nan 8.230 nan 0.000 0.413 198 F N -0.476 119.426 119.950 -0.081 0.000 2.664 198 F HA 0.969 5.494 4.527 -0.003 0.000 0.317 198 F C -0.866 174.869 175.800 -0.109 0.000 1.108 198 F CA -0.477 57.459 58.000 -0.106 0.000 0.957 198 F CB 1.708 40.576 39.000 -0.219 0.000 1.365 198 F HN 0.709 nan 8.300 nan 0.000 0.475 199 S N 1.250 117.011 115.700 0.102 0.000 2.540 199 S HA 0.818 5.288 4.470 -0.001 0.000 0.275 199 S C -1.602 173.065 174.600 0.112 0.000 1.123 199 S CA -0.805 57.350 58.200 -0.075 0.000 0.907 199 S CB 1.784 64.755 63.200 -0.383 0.000 1.081 199 S HN 0.847 nan 8.310 nan 0.000 0.476 200 L N 2.084 123.356 121.223 0.082 0.000 2.356 200 L HA 0.588 4.927 4.340 -0.001 0.000 0.277 200 L C -0.381 176.583 176.870 0.157 0.000 0.996 200 L CA -0.396 54.517 54.840 0.122 0.000 0.822 200 L CB 2.021 44.139 42.059 0.098 0.000 1.256 200 L HN 0.784 nan 8.230 nan 0.000 0.413 201 Q N 4.935 124.839 119.800 0.173 0.000 2.339 201 Q HA 0.513 4.853 4.340 -0.001 0.000 0.268 201 Q C -1.811 174.164 176.000 -0.042 0.000 1.027 201 Q CA -0.567 55.321 55.803 0.141 0.000 0.759 201 Q CB 1.468 30.279 28.738 0.121 0.000 1.244 201 Q HN 0.633 nan 8.270 nan 0.000 0.464 202 L N 3.875 125.016 121.223 -0.137 0.000 2.287 202 L HA 0.518 4.857 4.340 -0.001 0.000 0.287 202 L C -0.737 176.041 176.870 -0.153 0.000 1.022 202 L CA -0.883 53.726 54.840 -0.385 0.000 0.814 202 L CB 1.464 43.101 42.059 -0.703 0.000 1.217 202 L HN 0.699 nan 8.230 nan 0.000 0.420 203 c N 2.837 121.436 118.600 -0.002 0.000 2.295 203 c HA 0.597 5.166 4.570 -0.001 0.000 0.331 203 c C 1.142 175.319 174.090 0.145 0.000 1.280 203 c CA -0.842 55.520 56.329 0.055 0.000 1.746 203 c CB 0.575 43.101 42.510 0.026 0.000 2.328 203 c HN 0.930 nan 8.230 nan 0.000 0.521 204 G N 1.855 110.705 108.800 0.084 0.000 2.606 204 G HA2 0.528 4.487 3.960 -0.001 0.000 0.252 204 G HA3 0.528 4.487 3.960 -0.001 0.000 0.252 204 G C 0.123 175.057 174.900 0.057 0.000 1.206 204 G CA 0.070 45.229 45.100 0.098 0.000 0.861 204 G HN 1.123 nan 8.290 nan 0.000 0.561 218 V N 1.489 121.340 119.914 -0.106 0.000 2.713 218 V HA 1.106 5.226 4.120 -0.001 0.000 0.307 218 V C 0.591 176.649 176.094 -0.060 0.000 1.052 218 V CA -0.079 62.158 62.300 -0.104 0.000 0.967 218 V CB 1.378 33.021 31.823 -0.300 0.000 1.019 218 V HN 0.934 nan 8.190 nan 0.000 0.459 219 G N 0.061 108.895 108.800 0.056 0.000 3.105 219 G HA2 0.963 4.922 3.960 -0.001 0.000 0.277 219 G HA3 0.963 4.922 3.960 -0.001 0.000 0.277 219 G C -0.243 174.730 174.900 0.122 0.000 1.375 219 G CA -0.446 44.679 45.100 0.042 0.000 0.962 219 G HN 1.869 nan 8.290 nan 0.000 0.541 220 G N -1.775 107.047 108.800 0.037 0.000 2.359 220 G HA2 0.537 4.497 3.960 -0.001 0.000 0.293 220 G HA3 0.537 4.497 3.960 -0.001 0.000 0.293 220 G C -1.073 173.823 174.900 -0.006 0.000 1.300 220 G CA 0.172 45.277 45.100 0.007 0.000 0.888 220 G HN 1.367 nan 8.290 nan 0.000 0.541 221 S N -0.611 115.090 115.700 0.001 0.000 2.548 221 S HA 0.759 5.229 4.470 -0.001 0.000 0.286 221 S C -0.434 174.197 174.600 0.050 0.000 1.098 221 S CA -0.580 57.635 58.200 0.025 0.000 0.930 221 S CB 1.912 65.133 63.200 0.035 0.000 1.070 221 S HN 0.975 nan 8.310 nan 0.000 0.480 222 M N 3.625 123.257 119.600 0.052 0.000 2.053 222 M HA 0.453 4.932 4.480 -0.001 0.000 0.297 222 M C -1.855 174.499 176.300 0.090 0.000 0.921 222 M CA -0.748 54.590 55.300 0.063 0.000 0.918 222 M CB 0.267 32.865 32.600 -0.002 0.000 1.499 222 M HN 0.459 nan 8.290 nan 0.000 0.422 223 I N 6.306 126.941 120.570 0.108 0.000 2.337 223 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 223 I C -0.195 175.956 176.117 0.055 0.000 1.046 223 I CA -0.381 60.945 61.300 0.044 0.000 1.324 223 I CB 0.368 38.324 38.000 -0.074 0.000 1.409 223 I HN 0.706 nan 8.210 nan 0.000 0.494 224 I N 5.413 126.047 120.570 0.106 0.000 2.297 224 I HA 0.432 4.602 4.170 -0.001 0.000 0.291 224 I C 1.009 177.236 176.117 0.184 0.000 1.033 224 I CA 0.186 61.615 61.300 0.214 0.000 1.253 224 I CB 1.158 39.297 38.000 0.231 0.000 1.396 224 I HN 0.846 nan 8.210 nan 0.000 0.476 225 G N 3.680 112.607 108.800 0.210 0.000 2.144 225 G HA2 0.008 3.968 3.960 -0.001 0.000 0.218 225 G HA3 0.008 3.968 3.960 -0.001 0.000 0.218 225 G C 0.166 175.066 174.900 0.000 0.000 0.988 225 G CA -0.306 44.904 45.100 0.183 0.000 0.659 225 G HN 1.175 nan 8.290 nan 0.000 0.522 226 G N -1.286 107.322 108.800 -0.322 0.000 2.340 226 G HA2 0.589 4.548 3.960 -0.001 0.000 0.299 226 G HA3 0.589 4.548 3.960 -0.001 0.000 0.299 226 G C -1.478 173.091 174.900 -0.551 0.000 1.291 226 G CA -0.393 44.387 45.100 -0.535 0.000 0.841 226 G HN 0.766 nan 8.290 nan 0.000 0.500 227 I N 0.804 121.156 120.570 -0.364 0.000 2.474 227 I HA 0.378 4.547 4.170 -0.001 0.000 0.294 227 I C -1.208 174.900 176.117 -0.015 0.000 1.005 227 I CA -0.690 60.538 61.300 -0.120 0.000 1.113 227 I CB 2.259 40.216 38.000 -0.071 0.000 1.289 227 I HN 0.354 nan 8.210 nan 0.000 0.436 228 D N 4.900 125.374 120.400 0.122 0.000 2.381 228 D HA 0.194 4.833 4.640 -0.001 0.000 0.235 228 D C 0.759 177.071 176.300 0.019 0.000 1.068 228 D CA -0.300 53.777 54.000 0.128 0.000 0.832 228 D CB 0.953 41.830 40.800 0.128 0.000 1.101 228 D HN 0.533 nan 8.370 nan 0.000 0.515 229 H N 1.723 120.877 119.070 0.140 0.000 2.545 229 H HA -0.079 4.477 4.556 -0.001 0.000 0.282 229 H C 1.651 176.809 175.328 -0.283 0.000 1.020 229 H CA 0.646 56.649 56.048 -0.076 0.000 1.243 229 H CB 0.479 30.213 29.762 -0.048 0.000 1.377 229 H HN 0.301 nan 8.280 nan 0.000 0.581 230 S N 0.358 116.013 115.700 -0.074 0.000 2.496 230 S HA 0.031 4.500 4.470 -0.001 0.000 0.224 230 S C 1.849 176.348 174.600 -0.168 0.000 0.996 230 S CA -0.051 58.086 58.200 -0.105 0.000 0.927 230 S CB -0.017 63.160 63.200 -0.039 0.000 0.774 230 S HN 0.297 nan 8.310 nan 0.000 0.524 231 L N 0.889 121.964 121.223 -0.247 0.000 2.592 231 L HA 0.297 4.636 4.340 -0.001 0.000 0.227 231 L C 0.258 177.012 176.870 -0.194 0.000 1.127 231 L CA -0.257 54.394 54.840 -0.315 0.000 0.884 231 L CB -0.289 41.389 42.059 -0.635 0.000 1.065 231 L HN 0.509 nan 8.230 nan 0.000 0.457 232 Y N -2.207 117.960 120.300 -0.222 0.000 2.644 232 Y HA 0.740 5.290 4.550 -0.000 0.000 0.338 232 Y C -0.257 175.663 175.900 0.034 0.000 1.119 232 Y CA -1.572 56.507 58.100 -0.035 0.000 1.060 232 Y CB 0.906 39.416 38.460 0.083 0.000 1.294 232 Y HN -0.096 nan 8.280 nan 0.000 0.472 233 T N -1.341 113.317 114.554 0.173 0.000 2.916 233 T HA 0.781 5.130 4.350 -0.001 0.000 0.292 233 T C 0.392 175.238 174.700 0.244 0.000 1.064 233 T CA -0.273 61.880 62.100 0.088 0.000 1.011 233 T CB 1.112 70.035 68.868 0.093 0.000 1.152 233 T HN 2.258 nan 8.240 nan 0.000 0.510 234 G N 1.446 110.346 108.800 0.167 0.000 2.562 234 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.250 234 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.250 234 G C -0.183 174.878 174.900 0.269 0.000 1.269 234 G CA -0.166 45.052 45.100 0.196 0.000 0.919 234 G HN 1.304 nan 8.290 nan 0.000 0.574 235 S N -0.657 115.173 115.700 0.216 0.000 2.638 235 S HA 0.689 5.158 4.470 -0.001 0.000 0.298 235 S C 0.253 174.824 174.600 -0.047 0.000 1.111 235 S CA -0.614 57.629 58.200 0.072 0.000 1.027 235 S CB 1.609 64.728 63.200 -0.135 0.000 1.064 235 S HN 0.651 nan 8.310 nan 0.000 0.525 236 L N 2.045 123.104 121.223 -0.273 0.000 2.281 236 L HA 0.351 4.691 4.340 -0.001 0.000 0.285 236 L C -1.179 175.225 176.870 -0.776 0.000 1.074 236 L CA -0.234 54.278 54.840 -0.547 0.000 0.817 236 L CB 0.447 42.109 42.059 -0.663 0.000 1.168 236 L HN 0.645 nan 8.230 nan 0.000 0.434 237 W N 2.987 123.820 121.300 -0.779 0.000 2.478 237 W HA 0.436 5.094 4.660 -0.002 0.000 0.318 237 W C -0.618 175.243 176.519 -1.098 0.000 1.062 237 W CA -0.231 56.522 57.345 -0.987 0.000 1.210 237 W CB 1.023 29.540 29.460 -1.571 0.000 1.325 237 W HN 0.215 nan 8.180 nan 0.000 0.496 238 Y N 1.494 121.677 120.300 -0.195 0.000 2.377 238 Y HA 0.531 5.081 4.550 -0.001 0.000 0.339 238 Y C 0.483 176.594 175.900 0.352 0.000 1.011 238 Y CA -0.848 57.272 58.100 0.034 0.000 1.093 238 Y CB 2.206 40.652 38.460 -0.022 0.000 1.201 238 Y HN 0.169 nan 8.280 nan 0.000 0.455 239 T N 5.467 120.351 114.554 0.550 0.000 2.841 239 T HA 0.496 4.845 4.350 -0.001 0.000 0.283 239 T C -2.926 171.940 174.700 0.277 0.000 1.000 239 T CA -2.584 59.779 62.100 0.439 0.000 0.977 239 T CB 1.131 70.241 68.868 0.405 0.000 0.979 239 T HN 0.290 nan 8.240 nan 0.000 0.446 240 P HA 0.318 nan 4.420 nan 0.000 0.274 240 P C -0.429 176.968 177.300 0.162 0.000 1.231 240 P CA -0.351 62.842 63.100 0.156 0.000 0.790 240 P CB 0.564 32.336 31.700 0.120 0.000 0.951 241 I N 3.165 123.831 120.570 0.161 0.000 2.421 241 I HA 0.136 4.306 4.170 -0.001 0.000 0.291 241 I C 2.226 178.431 176.117 0.147 0.000 1.089 241 I CA -0.099 61.320 61.300 0.199 0.000 1.354 241 I CB 0.374 38.524 38.000 0.251 0.000 1.413 241 I HN 0.439 nan 8.210 nan 0.000 0.513 242 R N 5.797 126.397 120.500 0.166 0.000 2.105 242 R HA -0.037 4.303 4.340 -0.001 0.000 0.239 242 R C 0.717 177.068 176.300 0.084 0.000 1.135 242 R CA 1.405 57.581 56.100 0.127 0.000 0.967 242 R CB 0.248 30.640 30.300 0.155 0.000 0.861 242 R HN 0.642 nan 8.270 nan 0.000 0.442 243 R N -0.060 120.512 120.500 0.120 0.000 2.579 243 R HA 0.077 4.416 4.340 -0.001 0.000 0.260 243 R C -1.679 174.663 176.300 0.071 0.000 1.103 243 R CA -0.472 55.639 56.100 0.019 0.000 0.942 243 R CB 1.425 31.669 30.300 -0.095 0.000 1.251 243 R HN 0.084 nan 8.270 nan 0.000 0.450 244 E N 5.147 125.228 120.200 -0.197 0.000 1.802 244 E HA 0.062 4.411 4.350 -0.001 0.000 0.265 244 E C -0.127 176.358 176.600 -0.190 0.000 1.168 244 E CA 0.034 56.047 56.400 -0.644 0.000 1.033 244 E CB 0.219 29.164 29.700 -1.259 0.000 1.095 244 E HN 0.488 nan 8.360 nan 0.000 0.436 245 W N 1.997 123.233 121.300 -0.108 0.000 4.559 245 W HA 0.167 4.828 4.660 0.002 0.000 0.172 245 W C -0.225 176.257 176.519 -0.060 0.000 3.305 245 W CA -0.300 57.035 57.345 -0.017 0.000 1.529 245 W CB -0.654 28.801 29.460 -0.008 0.000 1.951 245 W HN 0.066 nan 8.180 nan 0.000 0.514 246 Y N 0.978 121.048 120.300 -0.383 0.000 2.258 246 Y HA 0.175 4.725 4.550 0.000 0.000 0.345 246 Y C 0.013 175.860 175.900 -0.089 0.000 1.303 246 Y CA 0.027 57.932 58.100 -0.326 0.000 1.537 246 Y CB -0.077 38.057 38.460 -0.543 0.000 1.383 246 Y HN -0.162 nan 8.280 nan 0.000 0.606 247 Y N 0.864 121.370 120.300 0.344 0.000 2.568 247 Y HA 0.111 4.663 4.550 0.004 0.000 0.338 247 Y C 0.392 176.456 175.900 0.273 0.000 1.245 247 Y CA -0.423 57.892 58.100 0.357 0.000 1.667 247 Y CB -0.440 38.261 38.460 0.401 0.000 1.568 247 Y HN 0.408 nan 8.280 nan 0.000 0.471 248 E N 2.859 123.286 120.200 0.377 0.000 2.259 248 E HA 0.489 4.838 4.350 -0.001 0.000 0.281 248 E C -0.665 176.094 176.600 0.266 0.000 1.027 248 E CA -0.509 56.075 56.400 0.306 0.000 0.838 248 E CB 0.855 30.813 29.700 0.431 0.000 1.066 248 E HN 0.436 nan 8.360 nan 0.000 0.401 249 V N 1.573 121.609 119.914 0.203 0.000 3.145 249 V HA 0.611 4.730 4.120 -0.001 0.000 0.311 249 V C -0.563 175.605 176.094 0.123 0.000 1.238 249 V CA -1.011 61.387 62.300 0.162 0.000 1.066 249 V CB 1.840 33.751 31.823 0.146 0.000 1.144 249 V HN 0.518 nan 8.190 nan 0.000 0.465 250 I N 1.678 122.299 120.570 0.085 0.000 2.439 250 I HA 0.484 4.654 4.170 -0.001 0.000 0.285 250 I C -0.652 175.479 176.117 0.023 0.000 1.021 250 I CA -0.289 61.057 61.300 0.076 0.000 1.091 250 I CB 1.559 39.608 38.000 0.081 0.000 1.242 250 I HN 0.581 nan 8.210 nan 0.000 0.439 251 I N 6.403 126.992 120.570 0.032 0.000 2.395 251 I HA 0.120 4.289 4.170 -0.001 0.000 0.289 251 I C 1.295 177.445 176.117 0.055 0.000 1.023 251 I CA -0.201 61.081 61.300 -0.030 0.000 1.350 251 I CB 1.607 39.567 38.000 -0.067 0.000 1.409 251 I HN 0.479 nan 8.210 nan 0.000 0.507 252 V N 2.903 122.818 119.914 0.001 0.000 3.621 252 V HA 0.416 4.535 4.120 -0.001 0.000 0.285 252 V C 0.507 176.624 176.094 0.038 0.000 1.346 252 V CA 0.063 62.390 62.300 0.045 0.000 1.104 252 V CB -0.398 31.426 31.823 0.002 0.000 0.913 252 V HN 0.908 nan 8.190 nan 0.000 0.432 253 R N -0.708 119.757 120.500 -0.058 0.000 2.824 253 R HA 0.593 4.932 4.340 -0.001 0.000 0.267 253 R C -2.608 173.491 176.300 -0.335 0.000 1.035 253 R CA -0.333 55.665 56.100 -0.171 0.000 0.887 253 R CB 2.149 32.140 30.300 -0.515 0.000 1.262 253 R HN 0.025 nan 8.270 nan 0.000 0.487 254 V N 2.209 121.902 119.914 -0.369 0.000 2.808 254 V HA 0.494 4.613 4.120 -0.001 0.000 0.308 254 V C -0.935 175.084 176.094 -0.126 0.000 1.099 254 V CA -0.739 61.372 62.300 -0.316 0.000 0.920 254 V CB 2.105 33.559 31.823 -0.614 0.000 1.014 254 V HN 0.756 nan 8.190 nan 0.000 0.425 255 E N 3.800 123.978 120.200 -0.036 0.000 2.293 255 E HA 0.670 5.019 4.350 -0.001 0.000 0.270 255 E C -1.480 175.116 176.600 -0.008 0.000 0.879 255 E CA -0.699 55.699 56.400 -0.003 0.000 0.756 255 E CB 3.061 32.798 29.700 0.062 0.000 1.208 255 E HN 0.540 nan 8.360 nan 0.000 0.428 256 I N 2.910 123.479 120.570 -0.000 0.000 2.410 256 I HA 0.209 4.379 4.170 -0.001 0.000 0.286 256 I C -0.250 175.887 176.117 0.033 0.000 1.009 256 I CA -0.659 60.652 61.300 0.018 0.000 1.111 256 I CB 1.334 39.338 38.000 0.007 0.000 1.262 256 I HN 0.512 nan 8.210 nan 0.000 0.443 257 N N 4.895 123.626 118.700 0.052 0.000 2.710 257 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 257 N C 0.901 176.432 175.510 0.034 0.000 1.059 257 N CA 1.519 54.599 53.050 0.050 0.000 0.720 257 N CB -0.697 37.824 38.487 0.056 0.000 0.983 257 N HN 1.150 nan 8.380 nan 0.000 0.544 258 G N -1.970 106.849 108.800 0.031 0.000 2.176 258 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.253 258 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.253 258 G C -0.261 174.649 174.900 0.017 0.000 0.979 258 G CA 0.357 45.475 45.100 0.030 0.000 0.641 258 G HN 0.457 nan 8.290 nan 0.000 0.530 259 Q N 0.931 120.736 119.800 0.009 0.000 2.314 259 Q HA 0.289 4.629 4.340 -0.001 0.000 0.259 259 Q C -0.703 175.289 176.000 -0.013 0.000 0.951 259 Q CA -0.608 55.194 55.803 -0.002 0.000 0.909 259 Q CB 1.671 30.408 28.738 -0.002 0.000 1.236 259 Q HN 0.397 nan 8.270 nan 0.000 0.444 260 D N 2.481 122.865 120.400 -0.027 0.000 2.424 260 D HA -0.051 4.589 4.640 -0.001 0.000 0.244 260 D C 0.657 176.950 176.300 -0.011 0.000 1.134 260 D CA -0.070 53.905 54.000 -0.042 0.000 0.881 260 D CB 1.125 41.888 40.800 -0.063 0.000 1.191 260 D HN 0.365 nan 8.370 nan 0.000 0.445 261 L N 3.648 124.880 121.223 0.015 0.000 2.313 261 L HA -0.040 4.300 4.340 -0.001 0.000 0.214 261 L C 1.325 178.229 176.870 0.057 0.000 1.119 261 L CA 1.037 55.905 54.840 0.047 0.000 0.809 261 L CB -0.418 41.696 42.059 0.093 0.000 0.933 261 L HN 0.597 nan 8.230 nan 0.000 0.449 262 K N -1.735 118.701 120.400 0.060 0.000 3.425 262 K HA -0.127 4.193 4.320 -0.001 0.000 0.288 262 K C -0.046 176.544 176.600 -0.017 0.000 1.373 262 K CA 0.929 57.222 56.287 0.010 0.000 0.901 262 K CB -1.850 30.647 32.500 -0.005 0.000 1.490 262 K HN 0.277 nan 8.250 nan 0.000 0.484 263 M N 0.473 120.059 119.600 -0.023 0.000 2.359 263 M HA 0.207 4.686 4.480 -0.001 0.000 0.322 263 M C 0.261 176.405 176.300 -0.261 0.000 1.166 263 M CA -0.739 54.463 55.300 -0.163 0.000 1.067 263 M CB 0.730 33.178 32.600 -0.254 0.000 1.523 263 M HN 0.028 nan 8.290 nan 0.000 0.467 264 D N 1.403 121.662 120.400 -0.236 0.000 2.581 264 D HA -0.063 4.577 4.640 -0.001 0.000 0.238 264 D C 1.142 177.199 176.300 -0.405 0.000 1.145 264 D CA -0.033 53.830 54.000 -0.228 0.000 0.866 264 D CB 0.794 41.493 40.800 -0.169 0.000 1.151 264 D HN 0.827 nan 8.370 nan 0.000 0.500 265 c N 4.079 122.495 118.600 -0.307 0.000 2.422 265 c HA -0.026 4.543 4.570 -0.001 0.000 0.286 265 c C 2.068 176.054 174.090 -0.173 0.000 1.412 265 c CA 0.074 56.219 56.329 -0.307 0.000 1.786 265 c CB -0.576 41.942 42.510 0.013 0.000 1.835 265 c HN 0.609 nan 8.230 nan 0.000 0.533 266 K N 0.790 121.129 120.400 -0.101 0.000 2.147 266 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 266 K C 2.176 178.795 176.600 0.032 0.000 1.049 266 K CA 1.538 57.843 56.287 0.030 0.000 0.936 266 K CB -0.158 32.386 32.500 0.073 0.000 0.722 266 K HN 0.573 nan 8.250 nan 0.000 0.446 267 E N 0.151 120.266 120.200 -0.142 0.000 2.110 267 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 267 E C 1.890 178.503 176.600 0.022 0.000 0.988 267 E CA 1.248 57.579 56.400 -0.115 0.000 0.804 267 E CB -0.235 29.323 29.700 -0.237 0.000 0.745 267 E HN 0.401 nan 8.360 nan 0.000 0.458 268 Y N 1.142 121.477 120.300 0.058 0.000 2.274 268 Y HA -0.069 4.480 4.550 -0.002 0.000 0.290 268 Y C 1.476 177.409 175.900 0.055 0.000 1.145 268 Y CA 0.693 58.818 58.100 0.042 0.000 1.203 268 Y CB -0.335 38.133 38.460 0.013 0.000 0.984 268 Y HN 0.061 nan 8.280 nan 0.000 0.533 269 N N -0.879 117.956 118.700 0.224 0.000 2.458 269 N HA -0.007 4.732 4.740 -0.001 0.000 0.274 269 N C -1.029 174.566 175.510 0.141 0.000 1.242 269 N CA -0.063 53.090 53.050 0.172 0.000 0.904 269 N CB 0.044 38.642 38.487 0.184 0.000 1.206 269 N HN 0.230 nan 8.380 nan 0.000 0.510 270 Y N 2.493 122.755 120.300 -0.063 0.000 2.385 270 Y HA 0.185 4.735 4.550 -0.000 0.000 0.341 270 Y C 0.552 176.291 175.900 -0.268 0.000 0.965 270 Y CA -1.075 56.854 58.100 -0.286 0.000 1.180 270 Y CB 0.684 38.982 38.460 -0.270 0.000 1.139 270 Y HN -0.005 nan 8.280 nan 0.000 0.502 271 D N 3.882 123.769 120.400 -0.855 0.000 2.349 271 D HA 0.093 4.732 4.640 -0.001 0.000 0.214 271 D C -0.460 175.761 176.300 -0.132 0.000 1.063 271 D CA 0.133 53.678 54.000 -0.759 0.000 0.847 271 D CB 0.158 40.551 40.800 -0.677 0.000 0.933 271 D HN 0.625 nan 8.370 nan 0.000 0.513 272 K N -1.837 118.503 120.400 -0.100 0.000 2.642 272 K HA 0.537 4.856 4.320 -0.001 0.000 0.290 272 K C -1.690 174.898 176.600 -0.020 0.000 1.006 272 K CA -0.792 55.511 56.287 0.026 0.000 0.869 272 K CB 1.191 33.719 32.500 0.047 0.000 1.499 272 K HN -0.184 nan 8.250 nan 0.000 0.403 273 S N 1.250 116.971 115.700 0.036 0.000 2.502 273 S HA 0.678 5.147 4.470 -0.001 0.000 0.304 273 S C -0.569 174.051 174.600 0.034 0.000 1.097 273 S CA -0.855 57.358 58.200 0.022 0.000 1.045 273 S CB 0.652 63.886 63.200 0.057 0.000 1.019 273 S HN 0.582 nan 8.310 nan 0.000 0.481 274 I N -0.629 119.948 120.570 0.012 0.000 2.828 274 I HA 0.784 4.953 4.170 -0.001 0.000 0.302 274 I C -1.269 174.933 176.117 0.143 0.000 1.101 274 I CA -1.222 60.123 61.300 0.074 0.000 1.031 274 I CB 1.848 39.823 38.000 -0.041 0.000 1.231 274 I HN 0.265 nan 8.210 nan 0.000 0.427 275 V N 3.222 123.287 119.914 0.251 0.000 2.370 275 V HA 0.442 4.562 4.120 -0.001 0.000 0.279 275 V C -0.867 175.412 176.094 0.310 0.000 1.029 275 V CA 0.103 62.570 62.300 0.277 0.000 0.870 275 V CB 1.007 33.004 31.823 0.291 0.000 0.984 275 V HN 0.786 nan 8.190 nan 0.000 0.451 276 D N 2.650 123.181 120.400 0.219 0.000 2.479 276 D HA 0.242 4.881 4.640 -0.001 0.000 0.246 276 D C 0.918 177.286 176.300 0.113 0.000 1.336 276 D CA -0.044 54.056 54.000 0.166 0.000 0.967 276 D CB 1.992 42.872 40.800 0.134 0.000 1.275 276 D HN 0.456 nan 8.370 nan 0.000 0.577 277 S N 1.383 117.125 115.700 0.070 0.000 2.481 277 S HA 0.039 4.508 4.470 -0.001 0.000 0.231 277 S C 1.796 176.413 174.600 0.027 0.000 0.996 277 S CA 0.624 58.841 58.200 0.027 0.000 0.942 277 S CB 0.133 63.304 63.200 -0.049 0.000 0.768 277 S HN 0.407 nan 8.310 nan 0.000 0.520 278 G N 0.441 109.248 108.800 0.010 0.000 2.985 278 G HA2 0.284 4.243 3.960 -0.001 0.000 0.209 278 G HA3 0.284 4.243 3.960 -0.001 0.000 0.209 278 G C 0.092 174.996 174.900 0.007 0.000 1.165 278 G CA -0.033 45.052 45.100 -0.025 0.000 0.776 278 G HN 0.466 nan 8.290 nan 0.000 0.541 279 T N 0.297 114.878 114.554 0.045 0.000 2.797 279 T HA 0.357 4.707 4.350 -0.001 0.000 0.279 279 T C 1.445 176.186 174.700 0.067 0.000 0.991 279 T CA -0.363 61.767 62.100 0.049 0.000 0.979 279 T CB 1.915 70.813 68.868 0.050 0.000 0.943 279 T HN -0.002 nan 8.240 nan 0.000 0.444 280 T N 3.341 117.934 114.554 0.064 0.000 2.622 280 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 280 T C 1.131 175.869 174.700 0.063 0.000 1.047 280 T CA 1.169 63.313 62.100 0.074 0.000 1.159 280 T CB -0.129 68.776 68.868 0.061 0.000 0.863 280 T HN 0.407 nan 8.240 nan 0.000 0.422 281 N N 0.703 119.425 118.700 0.037 0.000 2.413 281 N HA 0.447 5.187 4.740 -0.001 0.000 0.266 281 N C -0.806 174.713 175.510 0.016 0.000 1.238 281 N CA -0.802 52.255 53.050 0.011 0.000 0.972 281 N CB 0.343 38.819 38.487 -0.019 0.000 1.210 281 N HN 0.128 nan 8.380 nan 0.000 0.547 282 L N 0.795 122.014 121.223 -0.007 0.000 2.260 282 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 282 L C -0.413 176.454 176.870 -0.005 0.000 1.057 282 L CA -0.121 54.719 54.840 0.000 0.000 0.811 282 L CB 0.102 42.155 42.059 -0.011 0.000 1.184 282 L HN 0.337 nan 8.230 nan 0.000 0.429 283 R N 6.042 126.543 120.500 0.002 0.000 2.346 283 R HA 0.675 5.014 4.340 -0.001 0.000 0.311 283 R C -1.153 175.158 176.300 0.019 0.000 0.983 283 R CA -0.693 55.404 56.100 -0.005 0.000 0.880 283 R CB 1.189 31.470 30.300 -0.031 0.000 1.100 283 R HN 0.618 nan 8.270 nan 0.000 0.453 284 L N 3.322 124.582 121.223 0.062 0.000 2.319 284 L HA 0.576 4.916 4.340 -0.001 0.000 0.267 284 L C -2.295 174.621 176.870 0.077 0.000 1.011 284 L CA -2.870 52.029 54.840 0.099 0.000 0.818 284 L CB 1.656 43.827 42.059 0.187 0.000 1.316 284 L HN 0.284 nan 8.230 nan 0.000 0.432 285 P HA 0.029 nan 4.420 nan 0.000 0.269 285 P C 0.215 177.595 177.300 0.133 0.000 1.215 285 P CA -0.294 62.864 63.100 0.096 0.000 0.780 285 P CB 0.710 32.511 31.700 0.168 0.000 0.898 286 K N 2.234 122.693 120.400 0.098 0.000 2.097 286 K HA -0.307 4.013 4.320 -0.001 0.000 0.214 286 K C 1.771 178.470 176.600 0.166 0.000 1.052 286 K CA 2.181 58.537 56.287 0.114 0.000 0.932 286 K CB -0.185 32.362 32.500 0.078 0.000 0.716 286 K HN 0.145 nan 8.250 nan 0.000 0.455 287 K N -0.113 120.358 120.400 0.119 0.000 2.057 287 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 287 K C 1.774 178.436 176.600 0.103 0.000 1.050 287 K CA 1.356 57.690 56.287 0.079 0.000 0.935 287 K CB 0.088 32.595 32.500 0.012 0.000 0.715 287 K HN 0.054 nan 8.250 nan 0.000 0.439 288 V N 0.427 120.428 119.914 0.146 0.000 2.488 288 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 288 V C 1.919 178.108 176.094 0.159 0.000 1.046 288 V CA 1.474 63.876 62.300 0.170 0.000 1.053 288 V CB -0.607 31.364 31.823 0.245 0.000 0.679 288 V HN 0.261 nan 8.190 nan 0.000 0.458 289 F N 1.602 121.580 119.950 0.047 0.000 2.095 289 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 289 F C 2.341 178.155 175.800 0.023 0.000 1.104 289 F CA 2.228 60.252 58.000 0.040 0.000 1.232 289 F CB -0.104 38.924 39.000 0.046 0.000 0.987 289 F HN 0.187 nan 8.300 nan 0.000 0.475 290 E N -0.012 120.258 120.200 0.117 0.000 2.107 290 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 290 E C 2.354 178.871 176.600 -0.139 0.000 0.982 290 E CA 0.808 57.184 56.400 -0.039 0.000 0.809 290 E CB -0.356 29.388 29.700 0.074 0.000 0.756 290 E HN 0.500 nan 8.360 nan 0.000 0.459 291 A N 1.474 124.255 122.820 -0.065 0.000 1.902 291 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 291 A C 2.380 179.892 177.584 -0.119 0.000 1.181 291 A CA 1.694 53.689 52.037 -0.070 0.000 0.623 291 A CB -0.650 18.344 19.000 -0.009 0.000 0.818 291 A HN 0.296 nan 8.150 nan 0.000 0.443 292 A N -0.723 122.016 122.820 -0.135 0.000 1.902 292 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 292 A C 2.256 179.687 177.584 -0.254 0.000 1.181 292 A CA 1.749 53.690 52.037 -0.160 0.000 0.623 292 A CB -0.927 17.995 19.000 -0.129 0.000 0.818 292 A HN 0.363 nan 8.150 nan 0.000 0.443 293 V N 0.118 119.773 119.914 -0.432 0.000 2.295 293 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 293 V C 2.526 178.287 176.094 -0.554 0.000 1.049 293 V CA 2.422 64.366 62.300 -0.593 0.000 1.024 293 V CB -0.625 30.707 31.823 -0.818 0.000 0.648 293 V HN 0.688 nan 8.190 nan 0.000 0.447 294 K N -0.130 120.032 120.400 -0.397 0.000 2.034 294 K HA -0.282 4.037 4.320 -0.001 0.000 0.214 294 K C 2.453 178.911 176.600 -0.237 0.000 1.051 294 K CA 2.217 58.327 56.287 -0.295 0.000 0.931 294 K CB -0.396 31.991 32.500 -0.188 0.000 0.715 294 K HN 0.439 nan 8.250 nan 0.000 0.446 295 S N -0.042 115.551 115.700 -0.179 0.000 2.387 295 S HA -0.026 4.443 4.470 -0.001 0.000 0.226 295 S C 1.875 176.425 174.600 -0.084 0.000 1.026 295 S CA 0.836 58.972 58.200 -0.107 0.000 0.972 295 S CB -0.185 62.975 63.200 -0.068 0.000 0.814 295 S HN 0.351 nan 8.310 nan 0.000 0.477 296 I N 0.961 121.466 120.570 -0.110 0.000 2.439 296 I HA -0.084 4.085 4.170 -0.001 0.000 0.251 296 I C 2.632 178.729 176.117 -0.034 0.000 1.139 296 I CA 0.889 62.194 61.300 0.008 0.000 1.438 296 I CB -0.204 37.835 38.000 0.066 0.000 1.085 296 I HN 0.252 nan 8.210 nan 0.000 0.427 297 K N 1.036 121.228 120.400 -0.347 0.000 2.002 297 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 297 K C 2.247 178.797 176.600 -0.083 0.000 1.048 297 K CA 1.682 57.744 56.287 -0.375 0.000 0.930 297 K CB -0.203 31.923 32.500 -0.624 0.000 0.714 297 K HN 0.299 nan 8.250 nan 0.000 0.438 298 A N 0.824 123.589 122.820 -0.092 0.000 2.015 298 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 298 A C 2.162 179.749 177.584 0.005 0.000 1.163 298 A CA 1.615 53.634 52.037 -0.030 0.000 0.646 298 A CB -0.427 18.547 19.000 -0.044 0.000 0.806 298 A HN 0.390 nan 8.150 nan 0.000 0.448 299 A N 0.152 122.983 122.820 0.018 0.000 2.067 299 A HA 0.034 4.353 4.320 -0.001 0.000 0.219 299 A C 2.006 179.597 177.584 0.013 0.000 1.158 299 A CA 1.705 53.759 52.037 0.030 0.000 0.661 299 A CB -0.505 18.534 19.000 0.066 0.000 0.801 299 A HN 0.952 nan 8.150 nan 0.000 0.452 300 S N -0.444 115.286 115.700 0.050 0.000 2.574 300 S HA 0.135 4.605 4.470 -0.001 0.000 0.242 300 S C 1.149 175.869 174.600 0.200 0.000 0.982 300 S CA 0.426 58.649 58.200 0.038 0.000 0.977 300 S CB -0.236 62.976 63.200 0.019 0.000 0.814 300 S HN 0.551 nan 8.310 nan 0.000 0.464 301 S N 1.122 116.902 115.700 0.133 0.000 2.447 301 S HA -0.125 4.345 4.470 -0.001 0.000 0.233 301 S C 1.717 176.377 174.600 0.100 0.000 1.006 301 S CA 1.280 59.567 58.200 0.145 0.000 0.957 301 S CB -1.256 61.990 63.200 0.078 0.000 0.773 301 S HN 0.606 nan 8.310 nan 0.000 0.507 302 T N 1.556 116.140 114.554 0.051 0.000 3.093 302 T HA -0.059 4.290 4.350 -0.001 0.000 0.270 302 T C 0.243 174.946 174.700 0.005 0.000 1.170 302 T CA 0.798 62.905 62.100 0.012 0.000 1.072 302 T CB -0.439 68.416 68.868 -0.022 0.000 0.863 302 T HN 0.600 nan 8.240 nan 0.000 0.562 303 E N -0.311 119.913 120.200 0.041 0.000 2.446 303 E HA 0.489 4.839 4.350 -0.001 0.000 0.276 303 E C -1.324 175.084 176.600 -0.320 0.000 0.969 303 E CA -1.054 55.264 56.400 -0.136 0.000 0.800 303 E CB 1.543 31.141 29.700 -0.169 0.000 1.341 303 E HN -0.082 nan 8.360 nan 0.000 0.460 304 K N 0.813 120.882 120.400 -0.553 0.000 2.206 304 K HA 0.531 4.851 4.320 -0.001 0.000 0.264 304 K C -1.473 174.660 176.600 -0.779 0.000 0.967 304 K CA -0.163 55.871 56.287 -0.423 0.000 0.844 304 K CB 0.596 32.960 32.500 -0.227 0.000 1.099 304 K HN 0.235 nan 8.250 nan 0.000 0.441 305 F N 3.399 123.363 119.950 0.023 0.000 2.557 305 F HA 0.354 4.880 4.527 -0.001 0.000 0.316 305 F C -1.938 173.884 175.800 0.037 0.000 1.141 305 F CA -2.336 55.621 58.000 -0.071 0.000 0.922 305 F CB 1.470 40.459 39.000 -0.019 0.000 1.194 305 F HN 0.405 nan 8.300 nan 0.000 0.443 306 P HA 0.088 nan 4.420 nan 0.000 0.268 306 P C 0.197 177.659 177.300 0.270 0.000 1.205 306 P CA 0.046 63.241 63.100 0.158 0.000 0.771 306 P CB 1.106 32.859 31.700 0.088 0.000 0.858 307 D N 2.250 122.813 120.400 0.271 0.000 2.219 307 D HA -0.083 4.556 4.640 -0.001 0.000 0.205 307 D C 2.108 178.604 176.300 0.327 0.000 0.970 307 D CA 1.500 55.716 54.000 0.361 0.000 0.851 307 D CB -0.458 40.492 40.800 0.251 0.000 0.943 307 D HN 0.602 nan 8.370 nan 0.000 0.488 308 G N 0.007 108.942 108.800 0.225 0.000 2.471 308 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 308 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 308 G C 1.398 176.400 174.900 0.170 0.000 1.125 308 G CA 0.116 45.325 45.100 0.182 0.000 0.775 308 G HN 0.282 nan 8.290 nan 0.000 0.548 309 F N 0.445 120.389 119.950 -0.010 0.000 2.202 309 F HA -0.072 4.455 4.527 -0.001 0.000 0.301 309 F C 1.981 177.653 175.800 -0.214 0.000 1.082 309 F CA 1.004 58.908 58.000 -0.161 0.000 1.313 309 F CB -0.252 38.548 39.000 -0.333 0.000 1.024 309 F HN 0.244 nan 8.300 nan 0.000 0.495 310 W N 0.175 121.355 121.300 -0.199 0.000 2.595 310 W HA 0.076 4.735 4.660 -0.002 0.000 0.257 310 W C 1.601 178.143 176.519 0.038 0.000 1.267 310 W CA 0.300 57.426 57.345 -0.365 0.000 1.300 310 W CB -0.181 29.145 29.460 -0.224 0.000 1.120 310 W HN -0.008 nan 8.180 nan 0.000 0.618 311 L N -0.191 121.182 121.223 0.251 0.000 2.693 311 L HA 0.364 4.704 4.340 -0.001 0.000 0.235 311 L C 1.652 178.624 176.870 0.170 0.000 1.127 311 L CA 0.567 55.559 54.840 0.253 0.000 0.914 311 L CB -0.214 41.958 42.059 0.188 0.000 1.193 311 L HN 0.160 nan 8.230 nan 0.000 0.502 312 G N 0.486 109.363 108.800 0.129 0.000 2.132 312 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.234 312 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.234 312 G C 0.576 175.531 174.900 0.092 0.000 0.989 312 G CA 0.446 45.606 45.100 0.100 0.000 0.676 312 G HN 0.480 nan 8.290 nan 0.000 0.522 313 E N -0.479 119.781 120.200 0.099 0.000 2.290 313 E HA 0.132 4.482 4.350 -0.001 0.000 0.197 313 E C 1.098 177.761 176.600 0.104 0.000 0.948 313 E CA 0.522 56.979 56.400 0.095 0.000 0.895 313 E CB 0.198 29.951 29.700 0.089 0.000 0.865 313 E HN 0.737 nan 8.360 nan 0.000 0.486 314 Q N 0.941 120.826 119.800 0.140 0.000 2.345 314 Q HA 0.503 4.843 4.340 -0.001 0.000 0.268 314 Q C -0.596 175.530 176.000 0.211 0.000 1.054 314 Q CA -0.566 55.321 55.803 0.140 0.000 0.835 314 Q CB 2.313 31.120 28.738 0.114 0.000 1.339 314 Q HN 0.009 nan 8.270 nan 0.000 0.447 315 L N 0.993 122.294 121.223 0.129 0.000 2.468 315 L HA 0.594 4.933 4.340 -0.001 0.000 0.254 315 L C 0.098 176.960 176.870 -0.012 0.000 1.171 315 L CA -1.046 53.874 54.840 0.132 0.000 0.809 315 L CB 0.580 42.674 42.059 0.057 0.000 1.155 315 L HN 0.434 nan 8.230 nan 0.000 0.473 316 V N -2.397 117.444 119.914 -0.123 0.000 2.864 316 V HA 0.722 4.842 4.120 -0.001 0.000 0.314 316 V C -0.579 175.285 176.094 -0.383 0.000 1.073 316 V CA -0.767 61.274 62.300 -0.432 0.000 0.956 316 V CB 1.618 32.967 31.823 -0.791 0.000 1.023 316 V HN 0.868 nan 8.190 nan 0.000 0.435 317 c N 2.248 120.481 118.600 -0.613 0.000 2.898 317 c HA 0.836 5.406 4.570 -0.001 0.000 0.304 317 c C -0.851 172.872 174.090 -0.611 0.000 1.237 317 c CA -0.427 55.674 56.329 -0.380 0.000 1.529 317 c CB 1.602 43.982 42.510 -0.218 0.000 2.021 317 c HN 1.006 nan 8.230 nan 0.000 0.474 318 W N 0.593 121.911 121.300 0.030 0.000 3.038 318 W HA 0.410 5.069 4.660 -0.002 0.000 0.347 318 W C -0.981 175.542 176.519 0.008 0.000 1.219 318 W CA -0.493 56.852 57.345 -0.001 0.000 1.142 318 W CB 1.107 30.558 29.460 -0.016 0.000 1.484 318 W HN 0.571 nan 8.180 nan 0.000 0.586 319 Q N 0.727 120.667 119.800 0.234 0.000 2.293 319 Q HA 0.410 4.749 4.340 -0.001 0.000 0.251 319 Q C 0.224 176.302 176.000 0.130 0.000 0.930 319 Q CA -0.463 55.418 55.803 0.130 0.000 0.893 319 Q CB 0.073 28.863 28.738 0.087 0.000 1.215 319 Q HN 0.401 nan 8.270 nan 0.000 0.425 320 A N 1.987 124.865 122.820 0.097 0.000 2.188 320 A HA 0.203 4.522 4.320 -0.001 0.000 0.321 320 A C 1.317 178.961 177.584 0.099 0.000 0.965 320 A CA 1.120 53.212 52.037 0.092 0.000 1.361 320 A CB -1.821 17.216 19.000 0.063 0.000 0.707 320 A HN 1.664 nan 8.150 nan 0.000 0.338 321 G N 1.892 110.769 108.800 0.127 0.000 2.182 321 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.248 321 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.248 321 G C 0.531 175.470 174.900 0.064 0.000 1.042 321 G CA 0.913 46.083 45.100 0.117 0.000 0.775 321 G HN 2.199 nan 8.290 nan 0.000 0.501 322 T N -2.529 112.046 114.554 0.036 0.000 3.174 322 T HA 0.403 4.752 4.350 -0.001 0.000 0.269 322 T C 0.842 175.372 174.700 -0.284 0.000 1.017 322 T CA 0.581 62.649 62.100 -0.054 0.000 0.899 322 T CB 0.546 69.416 68.868 0.004 0.000 1.077 322 T HN 0.412 nan 8.240 nan 0.000 0.552 323 T N 5.774 120.089 114.554 -0.399 0.000 2.866 323 T HA 0.169 4.518 4.350 -0.001 0.000 0.293 323 T C -2.300 171.752 174.700 -1.080 0.000 1.005 323 T CA -0.447 61.025 62.100 -1.047 0.000 1.162 323 T CB 0.461 68.542 68.868 -1.312 0.000 0.968 323 T HN 0.204 nan 8.240 nan 0.000 0.530 324 P HA 0.173 nan 4.420 nan 0.000 0.225 324 P C 0.230 177.323 177.300 -0.346 0.000 1.813 324 P CA -0.449 62.281 63.100 -0.617 0.000 1.013 324 P CB -0.292 31.077 31.700 -0.551 0.000 1.961 325 W N 1.986 123.223 121.300 -0.105 0.000 2.305 325 W HA -0.295 4.365 4.660 -0.001 0.000 0.308 325 W C 2.233 178.792 176.519 0.067 0.000 1.226 325 W CA 1.123 58.495 57.345 0.045 0.000 1.253 325 W CB -1.018 28.440 29.460 -0.004 0.000 1.146 325 W HN 0.276 nan 8.180 nan 0.000 0.507 326 N N 2.010 120.839 118.700 0.214 0.000 2.258 326 N HA -0.207 4.532 4.740 -0.001 0.000 0.187 326 N C 1.183 176.714 175.510 0.035 0.000 1.012 326 N CA 2.200 55.312 53.050 0.104 0.000 0.870 326 N CB -1.298 37.197 38.487 0.014 0.000 0.977 326 N HN 0.453 nan 8.380 nan 0.000 0.434 327 I N -5.094 115.422 120.570 -0.090 0.000 3.883 327 I HA 0.352 4.521 4.170 -0.001 0.000 0.326 327 I C -0.463 175.521 176.117 -0.222 0.000 1.283 327 I CA -0.456 60.726 61.300 -0.197 0.000 1.161 327 I CB -0.258 37.541 38.000 -0.334 0.000 1.012 327 I HN -0.279 nan 8.210 nan 0.000 0.421 328 F N 4.389 124.431 119.950 0.155 0.000 2.404 328 F HA 0.581 5.107 4.527 -0.001 0.000 0.354 328 F C -2.223 173.718 175.800 0.236 0.000 1.122 328 F CA -3.062 55.080 58.000 0.238 0.000 1.080 328 F CB 0.858 40.014 39.000 0.259 0.000 1.131 328 F HN -0.128 nan 8.300 nan 0.000 0.471 329 P HA 0.235 nan 4.420 nan 0.000 0.276 329 P C -0.642 176.848 177.300 0.315 0.000 1.244 329 P CA -0.346 62.927 63.100 0.288 0.000 0.801 329 P CB 1.440 33.270 31.700 0.215 0.000 1.006 330 V N 0.070 120.103 119.914 0.198 0.000 2.924 330 V HA 0.368 4.487 4.120 -0.001 0.000 0.305 330 V C 0.278 176.460 176.094 0.148 0.000 1.073 330 V CA -0.265 62.138 62.300 0.171 0.000 1.098 330 V CB -0.140 31.736 31.823 0.089 0.000 1.000 330 V HN 0.291 nan 8.190 nan 0.000 0.484 331 I N 2.660 123.313 120.570 0.140 0.000 2.474 331 I HA 0.445 4.614 4.170 -0.001 0.000 0.294 331 I C 0.021 176.127 176.117 -0.019 0.000 1.005 331 I CA -0.204 61.129 61.300 0.054 0.000 1.113 331 I CB 2.073 40.095 38.000 0.036 0.000 1.289 331 I HN 0.678 nan 8.210 nan 0.000 0.436 332 S N 6.716 122.372 115.700 -0.073 0.000 2.566 332 S HA 0.555 5.024 4.470 -0.001 0.000 0.324 332 S C -0.432 174.037 174.600 -0.218 0.000 1.081 332 S CA -0.571 57.519 58.200 -0.184 0.000 1.105 332 S CB 0.679 63.772 63.200 -0.179 0.000 0.981 332 S HN 0.330 nan 8.310 nan 0.000 0.464 333 L N 4.444 125.470 121.223 -0.328 0.000 2.257 333 L HA 0.449 4.788 4.340 -0.001 0.000 0.290 333 L C -1.018 175.538 176.870 -0.523 0.000 1.044 333 L CA -0.752 53.878 54.840 -0.351 0.000 0.810 333 L CB 0.182 42.035 42.059 -0.344 0.000 1.193 333 L HN 0.570 nan 8.230 nan 0.000 0.425 334 Y N 4.092 124.104 120.300 -0.479 0.000 2.393 334 Y HA 0.392 4.941 4.550 -0.002 0.000 0.338 334 Y C 0.240 175.824 175.900 -0.527 0.000 1.029 334 Y CA -0.267 57.512 58.100 -0.536 0.000 1.239 334 Y CB 0.686 38.874 38.460 -0.453 0.000 1.170 334 Y HN 0.395 nan 8.280 nan 0.000 0.515 335 L N 4.291 125.114 121.223 -0.667 0.000 2.325 335 L HA 0.453 4.793 4.340 -0.001 0.000 0.278 335 L C 0.136 176.738 176.870 -0.448 0.000 1.023 335 L CA -0.919 53.554 54.840 -0.612 0.000 0.811 335 L CB 1.492 43.029 42.059 -0.870 0.000 1.249 335 L HN 0.600 nan 8.230 nan 0.000 0.431 336 M N 1.886 121.390 119.600 -0.161 0.000 2.269 336 M HA 0.164 4.643 4.480 -0.001 0.000 0.350 336 M C 0.638 177.000 176.300 0.103 0.000 1.429 336 M CA 0.098 55.393 55.300 -0.008 0.000 1.063 336 M CB 0.600 33.225 32.600 0.041 0.000 1.841 336 M HN 0.737 nan 8.290 nan 0.000 0.455 337 G N 3.720 112.634 108.800 0.190 0.000 2.594 337 G HA2 0.066 4.026 3.960 -0.001 0.000 0.243 337 G HA3 0.066 4.026 3.960 -0.001 0.000 0.243 337 G C 0.408 175.451 174.900 0.240 0.000 1.229 337 G CA -0.461 44.835 45.100 0.326 0.000 0.843 337 G HN 0.928 nan 8.290 nan 0.000 0.578 338 E N -0.841 119.510 120.200 0.252 0.000 2.118 338 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 338 E C 0.869 177.549 176.600 0.133 0.000 0.992 338 E CA 0.892 57.391 56.400 0.165 0.000 0.804 338 E CB 0.034 29.818 29.700 0.139 0.000 0.741 338 E HN 0.162 nan 8.360 nan 0.000 0.458 339 V N 1.013 121.020 119.914 0.154 0.000 2.680 339 V HA 0.098 4.217 4.120 -0.001 0.000 0.309 339 V C 0.868 177.052 176.094 0.151 0.000 1.052 339 V CA -0.017 62.359 62.300 0.126 0.000 0.908 339 V CB 2.000 33.885 31.823 0.103 0.000 1.001 339 V HN 0.226 nan 8.190 nan 0.000 0.431 340 T N 1.260 115.886 114.554 0.119 0.000 3.129 340 T HA 0.019 4.368 4.350 -0.001 0.000 0.251 340 T C 0.833 175.607 174.700 0.123 0.000 1.117 340 T CA 0.713 62.884 62.100 0.118 0.000 1.034 340 T CB -0.556 68.363 68.868 0.085 0.000 0.968 340 T HN 0.783 nan 8.240 nan 0.000 0.526 341 N N 0.938 119.711 118.700 0.122 0.000 2.268 341 N HA 0.051 4.790 4.740 -0.001 0.000 0.204 341 N C 0.535 176.143 175.510 0.164 0.000 1.124 341 N CA -0.309 52.814 53.050 0.121 0.000 0.838 341 N CB -0.046 38.492 38.487 0.085 0.000 0.994 341 N HN 0.511 nan 8.380 nan 0.000 0.489 342 Q N -0.043 119.892 119.800 0.225 0.000 2.233 342 Q HA 0.320 4.659 4.340 -0.001 0.000 0.340 342 Q C -0.648 175.623 176.000 0.453 0.000 0.899 342 Q CA -0.280 55.736 55.803 0.356 0.000 1.139 342 Q CB 0.818 29.775 28.738 0.365 0.000 1.273 342 Q HN 0.118 nan 8.270 nan 0.000 0.431 343 S N 0.917 116.824 115.700 0.343 0.000 2.655 343 S HA 0.675 5.145 4.470 -0.001 0.000 0.265 343 S C -0.347 174.461 174.600 0.346 0.000 1.240 343 S CA -0.347 58.044 58.200 0.319 0.000 0.986 343 S CB 0.440 63.749 63.200 0.183 0.000 0.985 343 S HN 0.381 nan 8.310 nan 0.000 0.562 344 F N -1.212 118.715 119.950 -0.038 0.000 2.713 344 F HA 0.735 5.261 4.527 -0.002 0.000 0.311 344 F C -0.860 174.642 175.800 -0.497 0.000 1.141 344 F CA -1.494 56.339 58.000 -0.279 0.000 0.939 344 F CB 1.046 39.661 39.000 -0.642 0.000 1.325 344 F HN 0.566 nan 8.300 nan 0.000 0.453 345 R N 2.167 122.297 120.500 -0.616 0.000 2.711 345 R HA 0.880 5.219 4.340 -0.001 0.000 0.284 345 R C -1.204 174.763 176.300 -0.556 0.000 0.968 345 R CA -0.945 54.577 56.100 -0.963 0.000 0.924 345 R CB 2.461 31.807 30.300 -1.590 0.000 1.162 345 R HN 0.932 nan 8.270 nan 0.000 0.465 346 I N -0.642 119.558 120.570 -0.617 0.000 2.404 346 I HA 0.479 4.649 4.170 -0.001 0.000 0.293 346 I C -1.007 174.926 176.117 -0.306 0.000 0.992 346 I CA -0.790 60.182 61.300 -0.548 0.000 1.149 346 I CB 2.317 39.710 38.000 -1.011 0.000 1.315 346 I HN 0.514 nan 8.210 nan 0.000 0.446 347 T N 7.576 122.097 114.554 -0.054 0.000 2.792 347 T HA 0.598 4.947 4.350 -0.001 0.000 0.280 347 T C -0.143 174.663 174.700 0.178 0.000 0.990 347 T CA -0.416 61.690 62.100 0.009 0.000 0.960 347 T CB 1.445 70.305 68.868 -0.014 0.000 0.939 347 T HN 0.665 nan 8.240 nan 0.000 0.439 348 I N 1.512 122.168 120.570 0.144 0.000 2.493 348 I HA 0.682 4.852 4.170 -0.001 0.000 0.298 348 I C -0.930 175.250 176.117 0.105 0.000 0.998 348 I CA -1.245 60.149 61.300 0.157 0.000 1.137 348 I CB 1.163 39.288 38.000 0.209 0.000 1.310 348 I HN 0.451 nan 8.210 nan 0.000 0.445 349 L N 6.008 127.226 121.223 -0.009 0.000 2.399 349 L HA 0.485 4.825 4.340 -0.001 0.000 0.265 349 L C -1.306 175.394 176.870 -0.284 0.000 1.089 349 L CA -1.689 53.093 54.840 -0.097 0.000 0.802 349 L CB 0.780 42.726 42.059 -0.187 0.000 1.180 349 L HN 0.494 nan 8.230 nan 0.000 0.454 350 P HA -0.185 nan 4.420 nan 0.000 0.221 350 P C 0.826 177.698 177.300 -0.714 0.000 1.145 350 P CA 1.161 63.650 63.100 -1.020 0.000 0.795 350 P CB 0.268 31.785 31.700 -0.306 0.000 0.775 351 Q N -0.315 119.066 119.800 -0.699 0.000 2.439 351 Q HA -0.108 4.231 4.340 -0.001 0.000 0.211 351 Q C 2.236 178.074 176.000 -0.270 0.000 0.978 351 Q CA 1.283 56.697 55.803 -0.648 0.000 0.897 351 Q CB -0.563 27.720 28.738 -0.758 0.000 0.956 351 Q HN 0.473 nan 8.270 nan 0.000 0.483 352 Q N -1.634 118.016 119.800 -0.251 0.000 2.373 352 Q HA -0.019 4.321 4.340 -0.001 0.000 0.210 352 Q C 0.840 176.856 176.000 0.028 0.000 0.913 352 Q CA 0.609 56.368 55.803 -0.074 0.000 0.911 352 Q CB 0.378 29.097 28.738 -0.032 0.000 1.040 352 Q HN 0.666 nan 8.270 nan 0.000 0.521 353 Y N -2.124 118.184 120.300 0.013 0.000 2.449 353 Y HA 0.391 4.941 4.550 -0.001 0.000 0.254 353 Y C 0.157 176.071 175.900 0.022 0.000 1.140 353 Y CA -0.394 57.694 58.100 -0.020 0.000 1.272 353 Y CB 0.157 38.580 38.460 -0.061 0.000 1.114 353 Y HN -0.195 nan 8.280 nan 0.000 0.525 354 L N 3.448 124.712 121.223 0.068 0.000 2.272 354 L HA 0.446 4.785 4.340 -0.001 0.000 0.284 354 L C -0.144 176.946 176.870 0.366 0.000 1.045 354 L CA -0.311 54.669 54.840 0.233 0.000 0.842 354 L CB 0.848 42.943 42.059 0.061 0.000 1.224 354 L HN 0.089 nan 8.230 nan 0.000 0.430 355 R N 4.231 124.937 120.500 0.342 0.000 2.349 355 R HA 0.378 4.717 4.340 -0.001 0.000 0.299 355 R C -2.342 174.129 176.300 0.286 0.000 1.027 355 R CA -1.746 54.519 56.100 0.275 0.000 0.958 355 R CB 1.234 31.632 30.300 0.163 0.000 1.047 355 R HN 0.243 nan 8.270 nan 0.000 0.468 356 P HA 0.064 nan 4.420 nan 0.000 0.276 356 P C -0.817 176.467 177.300 -0.026 0.000 1.230 356 P CA -0.141 62.945 63.100 -0.025 0.000 0.776 356 P CB 0.892 32.581 31.700 -0.018 0.000 0.888 357 V N 3.517 123.380 119.914 -0.086 0.000 2.409 357 V HA 0.142 4.261 4.120 -0.001 0.000 0.290 357 V C 0.680 176.728 176.094 -0.078 0.000 1.017 357 V CA -0.730 61.541 62.300 -0.048 0.000 0.841 357 V CB 0.912 32.731 31.823 -0.006 0.000 1.003 357 V HN 0.596 nan 8.190 nan 0.000 0.426 364 Q N 0.638 120.434 119.800 -0.006 0.000 2.106 364 Q HA 0.440 4.780 4.340 -0.001 0.000 0.273 364 Q C -0.788 175.217 176.000 0.009 0.000 0.853 364 Q CA -0.689 55.115 55.803 0.001 0.000 1.118 364 Q CB 0.345 29.087 28.738 0.007 0.000 1.240 364 Q HN 0.330 nan 8.270 nan 0.000 0.445 365 D N 0.960 121.360 120.400 -0.001 0.000 2.388 365 D HA 0.250 4.889 4.640 -0.001 0.000 0.254 365 D C -0.773 175.532 176.300 0.009 0.000 1.111 365 D CA -0.218 53.790 54.000 0.013 0.000 0.993 365 D CB 1.150 41.944 40.800 -0.010 0.000 1.118 365 D HN 0.098 nan 8.370 nan 0.000 0.502 366 D N 0.317 120.755 120.400 0.064 0.000 2.359 366 D HA 0.261 4.900 4.640 -0.001 0.000 0.230 366 D C -0.545 175.704 176.300 -0.086 0.000 1.118 366 D CA -0.136 53.867 54.000 0.005 0.000 0.844 366 D CB 0.386 41.309 40.800 0.205 0.000 1.059 366 D HN 0.144 nan 8.370 nan 0.000 0.493 367 c N 2.796 121.190 118.600 -0.342 0.000 2.529 367 c HA 0.656 5.226 4.570 -0.001 0.000 0.329 367 c C -0.682 173.086 174.090 -0.536 0.000 1.194 367 c CA -0.754 55.410 56.329 -0.275 0.000 1.779 367 c CB 0.275 42.709 42.510 -0.126 0.000 2.322 367 c HN 0.529 nan 8.230 nan 0.000 0.500 368 Y N 0.601 120.965 120.300 0.107 0.000 2.479 368 Y HA 0.498 5.047 4.550 -0.001 0.000 0.338 368 Y C -0.117 175.920 175.900 0.229 0.000 1.055 368 Y CA -0.897 57.312 58.100 0.182 0.000 1.023 368 Y CB 1.327 39.934 38.460 0.246 0.000 1.287 368 Y HN 0.663 nan 8.280 nan 0.000 0.447 369 K N 1.415 122.035 120.400 0.368 0.000 2.208 369 K HA 0.659 4.978 4.320 -0.001 0.000 0.247 369 K C -1.388 175.413 176.600 0.335 0.000 0.953 369 K CA -0.764 55.729 56.287 0.344 0.000 0.837 369 K CB 1.891 34.511 32.500 0.200 0.000 1.131 369 K HN 0.487 nan 8.250 nan 0.000 0.431 370 F N 2.166 122.120 119.950 0.008 0.000 2.438 370 F HA 0.383 4.910 4.527 -0.001 0.000 0.360 370 F C -0.052 175.752 175.800 0.008 0.000 1.118 370 F CA -0.712 57.216 58.000 -0.119 0.000 1.164 370 F CB 0.735 39.295 39.000 -0.733 0.000 1.131 370 F HN 0.781 nan 8.300 nan 0.000 0.527 371 A N 8.206 130.837 122.820 -0.314 0.000 3.003 371 A HA 0.459 4.778 4.320 -0.001 0.000 0.301 371 A C -0.196 177.172 177.584 -0.360 0.000 1.280 371 A CA -0.315 51.583 52.037 -0.232 0.000 0.973 371 A CB -1.076 17.904 19.000 -0.033 0.000 1.110 371 A HN 0.643 nan 8.150 nan 0.000 0.590 372 I N 1.102 121.203 120.570 -0.782 0.000 2.433 372 I HA 0.488 4.658 4.170 -0.001 0.000 0.292 372 I C 0.069 176.179 176.117 -0.011 0.000 1.001 372 I CA -0.377 60.670 61.300 -0.421 0.000 1.119 372 I CB 2.273 39.961 38.000 -0.520 0.000 1.289 372 I HN 0.348 nan 8.210 nan 0.000 0.438 373 S N 3.888 119.642 115.700 0.090 0.000 2.638 373 S HA 0.457 4.926 4.470 -0.001 0.000 0.274 373 S C -0.997 173.380 174.600 -0.372 0.000 1.157 373 S CA -0.958 57.188 58.200 -0.089 0.000 0.826 373 S CB 1.898 65.041 63.200 -0.094 0.000 1.139 373 S HN 0.639 nan 8.310 nan 0.000 0.474 374 Q N 0.411 119.755 119.800 -0.760 0.000 2.299 374 Q HA 0.620 4.959 4.340 -0.001 0.000 0.246 374 Q C -0.554 175.285 176.000 -0.268 0.000 0.935 374 Q CA -0.253 55.165 55.803 -0.642 0.000 0.887 374 Q CB 1.144 29.445 28.738 -0.728 0.000 1.223 374 Q HN 0.778 nan 8.270 nan 0.000 0.439 375 S N 0.523 116.129 115.700 -0.156 0.000 2.599 375 S HA 0.470 4.939 4.470 -0.001 0.000 0.294 375 S C -0.324 174.225 174.600 -0.086 0.000 1.094 375 S CA -0.223 57.914 58.200 -0.105 0.000 0.931 375 S CB 1.550 64.700 63.200 -0.084 0.000 1.093 375 S HN 0.705 nan 8.310 nan 0.000 0.488 376 S N 0.495 116.141 115.700 -0.090 0.000 2.629 376 S HA 0.151 4.620 4.470 -0.001 0.000 0.236 376 S C 0.648 175.152 174.600 -0.159 0.000 1.010 376 S CA 0.298 58.442 58.200 -0.093 0.000 0.981 376 S CB -0.104 63.060 63.200 -0.060 0.000 0.919 376 S HN 0.878 nan 8.310 nan 0.000 0.514 377 T N -1.562 112.893 114.554 -0.165 0.000 3.296 377 T HA 0.623 4.973 4.350 -0.001 0.000 0.285 377 T C 0.857 175.409 174.700 -0.247 0.000 1.014 377 T CA 0.076 62.050 62.100 -0.210 0.000 0.920 377 T CB -0.013 68.754 68.868 -0.169 0.000 1.143 377 T HN 1.229 nan 8.240 nan 0.000 0.522 378 G N 1.188 109.847 108.800 -0.234 0.000 2.685 378 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.387 378 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.387 378 G C -0.436 174.405 174.900 -0.100 0.000 1.324 378 G CA -0.661 44.327 45.100 -0.185 0.000 0.878 378 G HN 0.511 nan 8.290 nan 0.000 0.527 379 T N 0.202 114.727 114.554 -0.048 0.000 2.870 379 T HA 0.467 4.817 4.350 -0.001 0.000 0.300 379 T C 0.385 175.062 174.700 -0.037 0.000 0.989 379 T CA 0.203 62.292 62.100 -0.018 0.000 1.139 379 T CB 1.255 70.133 68.868 0.016 0.000 0.920 379 T HN 1.111 nan 8.240 nan 0.000 0.537 380 V N 5.190 125.091 119.914 -0.022 0.000 2.444 380 V HA 0.349 4.468 4.120 -0.001 0.000 0.294 380 V C -0.080 176.030 176.094 0.026 0.000 1.022 380 V CA -0.748 61.548 62.300 -0.007 0.000 0.850 380 V CB 1.552 33.367 31.823 -0.013 0.000 0.992 380 V HN 0.890 nan 8.190 nan 0.000 0.426 381 M N 4.619 124.253 119.600 0.056 0.000 2.206 381 M HA 0.448 4.927 4.480 -0.001 0.000 0.353 381 M C 0.863 177.229 176.300 0.110 0.000 1.242 381 M CA 0.098 55.447 55.300 0.080 0.000 1.179 381 M CB 0.822 33.482 32.600 0.099 0.000 1.374 381 M HN 0.803 nan 8.290 nan 0.000 0.427 382 G N 0.927 109.782 108.800 0.091 0.000 2.543 382 G HA2 0.518 4.477 3.960 -0.001 0.000 0.267 382 G HA3 0.518 4.477 3.960 -0.001 0.000 0.267 382 G C 0.875 175.844 174.900 0.114 0.000 1.406 382 G CA -0.061 45.096 45.100 0.096 0.000 1.048 382 G HN 0.709 nan 8.290 nan 0.000 0.548 383 A N -1.440 121.447 122.820 0.112 0.000 2.024 383 A HA -0.003 4.316 4.320 -0.001 0.000 0.220 383 A C 2.473 180.128 177.584 0.119 0.000 1.164 383 A CA 1.845 53.955 52.037 0.121 0.000 0.643 383 A CB -0.621 18.497 19.000 0.196 0.000 0.806 383 A HN 0.461 nan 8.150 nan 0.000 0.451 384 V N 0.176 120.157 119.914 0.112 0.000 2.343 384 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 384 V C 2.310 178.483 176.094 0.133 0.000 1.051 384 V CA 1.844 64.209 62.300 0.108 0.000 1.036 384 V CB -0.382 31.495 31.823 0.089 0.000 0.654 384 V HN 0.557 nan 8.190 nan 0.000 0.451 385 I N -1.221 119.447 120.570 0.163 0.000 2.585 385 I HA -0.067 4.102 4.170 -0.001 0.000 0.254 385 I C 2.227 178.560 176.117 0.360 0.000 1.129 385 I CA 1.443 62.896 61.300 0.254 0.000 1.455 385 I CB -0.683 37.432 38.000 0.192 0.000 1.111 385 I HN 0.312 nan 8.210 nan 0.000 0.433 386 M N 0.124 119.875 119.600 0.252 0.000 2.288 386 M HA -0.107 4.372 4.480 -0.001 0.000 0.266 386 M C 1.988 178.370 176.300 0.137 0.000 1.072 386 M CA 1.185 56.639 55.300 0.256 0.000 1.132 386 M CB -0.249 32.438 32.600 0.146 0.000 1.386 386 M HN 0.140 nan 8.290 nan 0.000 0.432 387 E N 0.496 120.723 120.200 0.044 0.000 2.070 387 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 387 E C 2.035 178.551 176.600 -0.140 0.000 1.004 387 E CA 1.295 57.674 56.400 -0.034 0.000 0.805 387 E CB -0.409 29.297 29.700 0.010 0.000 0.744 387 E HN 0.621 nan 8.360 nan 0.000 0.451 388 G N -0.006 108.599 108.800 -0.326 0.000 2.535 388 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.218 388 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.218 388 G C 0.085 174.452 174.900 -0.887 0.000 1.122 388 G CA 0.438 45.088 45.100 -0.750 0.000 0.769 388 G HN 0.002 nan 8.290 nan 0.000 0.549 389 F N -2.438 117.587 119.950 0.125 0.000 2.577 389 F HA 0.488 5.015 4.527 -0.001 0.000 0.318 389 F C -0.636 175.251 175.800 0.147 0.000 1.065 389 F CA -2.213 55.882 58.000 0.158 0.000 0.929 389 F CB 1.249 40.401 39.000 0.253 0.000 1.237 389 F HN -0.095 nan 8.300 nan 0.000 0.468 390 Y N 2.370 122.766 120.300 0.160 0.000 2.365 390 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 390 Y C -0.845 174.945 175.900 -0.183 0.000 1.016 390 Y CA -1.323 56.769 58.100 -0.013 0.000 1.196 390 Y CB 0.625 39.070 38.460 -0.025 0.000 1.167 390 Y HN 0.304 nan 8.280 nan 0.000 0.509 391 V N 7.500 127.130 119.914 -0.472 0.000 2.384 391 V HA 0.362 4.481 4.120 -0.001 0.000 0.287 391 V C -0.656 174.881 176.094 -0.929 0.000 1.020 391 V CA -0.992 60.818 62.300 -0.817 0.000 0.850 391 V CB 1.443 32.833 31.823 -0.723 0.000 0.987 391 V HN 0.528 nan 8.190 nan 0.000 0.436 392 V N 5.629 124.924 119.914 -1.031 0.000 2.370 392 V HA 0.421 4.541 4.120 -0.001 0.000 0.279 392 V C -0.461 175.114 176.094 -0.865 0.000 1.029 392 V CA -0.331 61.486 62.300 -0.804 0.000 0.870 392 V CB 1.202 32.673 31.823 -0.585 0.000 0.984 392 V HN 0.707 nan 8.190 nan 0.000 0.451 393 F N 2.840 122.274 119.950 -0.860 0.000 2.425 393 F HA 0.291 4.816 4.527 -0.002 0.000 0.354 393 F C 0.790 176.196 175.800 -0.657 0.000 1.162 393 F CA -0.663 56.729 58.000 -1.014 0.000 1.250 393 F CB 0.385 38.144 39.000 -2.069 0.000 1.579 393 F HN 0.444 nan 8.300 nan 0.000 0.589 394 D N 2.448 122.698 120.400 -0.251 0.000 2.619 394 D HA 0.096 4.735 4.640 -0.001 0.000 0.224 394 D C 1.579 177.883 176.300 0.007 0.000 1.133 394 D CA 0.154 54.088 54.000 -0.110 0.000 1.017 394 D CB 0.159 40.896 40.800 -0.104 0.000 1.077 394 D HN 0.391 nan 8.370 nan 0.000 0.503 395 R N 1.347 121.889 120.500 0.071 0.000 2.096 395 R HA -0.173 4.166 4.340 -0.001 0.000 0.240 395 R C 2.097 178.511 176.300 0.190 0.000 1.139 395 R CA 1.666 57.908 56.100 0.237 0.000 0.952 395 R CB -0.136 30.336 30.300 0.286 0.000 0.854 395 R HN 0.392 nan 8.270 nan 0.000 0.436 396 A N 0.708 123.609 122.820 0.134 0.000 2.032 396 A HA -0.172 4.147 4.320 -0.001 0.000 0.221 396 A C 1.673 179.287 177.584 0.051 0.000 1.165 396 A CA 1.436 53.531 52.037 0.096 0.000 0.645 396 A CB -0.182 18.863 19.000 0.075 0.000 0.807 396 A HN 0.262 nan 8.150 nan 0.000 0.453 397 R N -2.100 118.412 120.500 0.020 0.000 2.565 397 R HA 0.200 4.540 4.340 -0.001 0.000 0.347 397 R C -0.082 176.217 176.300 -0.002 0.000 1.010 397 R CA 0.212 56.298 56.100 -0.024 0.000 1.126 397 R CB 0.227 30.463 30.300 -0.105 0.000 1.331 397 R HN 0.462 nan 8.270 nan 0.000 0.552 398 K N 2.164 122.598 120.400 0.057 0.000 3.257 398 K HA -0.229 4.090 4.320 -0.001 0.000 0.270 398 K C -1.084 175.565 176.600 0.082 0.000 0.984 398 K CA 0.897 57.236 56.287 0.086 0.000 0.739 398 K CB -0.669 31.859 32.500 0.046 0.000 1.351 398 K HN 0.457 nan 8.250 nan 0.000 0.463 399 R N -0.057 120.486 120.500 0.073 0.000 2.663 399 R HA 0.561 4.900 4.340 -0.001 0.000 0.267 399 R C -1.180 175.157 176.300 0.061 0.000 1.038 399 R CA -1.121 55.028 56.100 0.082 0.000 0.886 399 R CB 1.058 31.372 30.300 0.024 0.000 1.249 399 R HN 0.073 nan 8.270 nan 0.000 0.463 400 I N 1.265 121.889 120.570 0.089 0.000 2.406 400 I HA 0.480 4.650 4.170 -0.001 0.000 0.290 400 I C 0.139 176.194 176.117 -0.102 0.000 0.999 400 I CA -0.689 60.519 61.300 -0.154 0.000 1.124 400 I CB 2.296 40.112 38.000 -0.307 0.000 1.289 400 I HN 0.860 nan 8.210 nan 0.000 0.441 401 G N 5.138 113.678 108.800 -0.434 0.000 2.417 401 G HA2 0.716 4.675 3.960 -0.001 0.000 0.334 401 G HA3 0.716 4.675 3.960 -0.001 0.000 0.334 401 G C -1.322 173.064 174.900 -0.856 0.000 1.150 401 G CA -0.276 44.339 45.100 -0.808 0.000 0.923 401 G HN 0.311 nan 8.290 nan 0.000 0.485 402 F N 0.318 119.946 119.950 -0.536 0.000 2.532 402 F HA 0.748 5.274 4.527 -0.002 0.000 0.321 402 F C 0.491 176.108 175.800 -0.305 0.000 1.089 402 F CA -0.388 57.394 58.000 -0.363 0.000 0.926 402 F CB 2.749 41.597 39.000 -0.253 0.000 1.168 402 F HN 0.712 nan 8.300 nan 0.000 0.459 403 A N 1.317 124.161 122.820 0.040 0.000 2.587 403 A HA 0.661 4.980 4.320 -0.001 0.000 0.293 403 A C -1.332 176.494 177.584 0.403 0.000 1.087 403 A CA -0.854 51.273 52.037 0.150 0.000 0.692 403 A CB 1.397 20.356 19.000 -0.068 0.000 1.291 403 A HN 0.818 nan 8.150 nan 0.000 0.407 404 V N 1.243 121.398 119.914 0.402 0.000 2.599 404 V HA 0.449 4.568 4.120 -0.001 0.000 0.300 404 V C 0.672 176.953 176.094 0.311 0.000 1.034 404 V CA 0.776 63.294 62.300 0.363 0.000 1.115 404 V CB 0.905 32.860 31.823 0.221 0.000 0.934 404 V HN 1.258 nan 8.190 nan 0.000 0.485 405 S N 4.612 120.444 115.700 0.219 0.000 2.592 405 S HA 0.535 5.005 4.470 -0.001 0.000 0.271 405 S C 1.339 176.040 174.600 0.168 0.000 1.326 405 S CA -0.058 58.245 58.200 0.172 0.000 1.024 405 S CB 1.308 64.552 63.200 0.074 0.000 0.921 405 S HN 1.497 nan 8.310 nan 0.000 0.527 406 A N 2.320 125.180 122.820 0.066 0.000 2.067 406 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 406 A C 1.645 179.137 177.584 -0.154 0.000 1.158 406 A CA 1.275 53.316 52.037 0.007 0.000 0.661 406 A CB -1.039 17.931 19.000 -0.049 0.000 0.801 406 A HN 1.197 nan 8.150 nan 0.000 0.452 407 c N 0.019 118.528 118.600 -0.151 0.000 2.429 407 c HA 0.603 5.172 4.570 -0.001 0.000 0.310 407 c C 0.558 174.513 174.090 -0.225 0.000 1.446 407 c CA -0.885 55.307 56.329 -0.227 0.000 1.747 407 c CB -2.604 39.834 42.510 -0.120 0.000 2.865 407 c HN 0.624 nan 8.230 nan 0.000 0.554 408 H N -0.212 118.825 119.070 -0.054 0.000 2.745 408 H HA 0.517 5.072 4.556 -0.001 0.000 0.373 408 H C 0.122 175.412 175.328 -0.062 0.000 1.226 408 H CA -0.285 55.704 56.048 -0.098 0.000 1.435 408 H CB 0.180 29.877 29.762 -0.108 0.000 1.461 408 H HN 0.401 nan 8.280 nan 0.000 0.616 409 V N -0.444 119.520 119.914 0.083 0.000 2.465 409 V HA 0.172 4.291 4.120 -0.001 0.000 0.279 409 V C 0.069 176.214 176.094 0.084 0.000 1.045 409 V CA -0.827 61.491 62.300 0.029 0.000 0.938 409 V CB 0.747 32.518 31.823 -0.086 0.000 0.986 409 V HN 0.953 nan 8.190 nan 0.000 0.467 410 H N 2.325 121.397 119.070 0.003 0.000 2.553 410 H HA 0.339 4.895 4.556 -0.001 0.000 0.222 410 H C 0.294 175.572 175.328 -0.084 0.000 1.779 410 H CA -0.170 55.885 56.048 0.012 0.000 1.241 410 H CB -0.292 29.497 29.762 0.044 0.000 1.647 410 H HN 1.015 nan 8.280 nan 0.000 0.523 411 D N 0.535 120.819 120.400 -0.194 0.000 2.525 411 D HA -0.124 4.516 4.640 -0.001 0.000 0.235 411 D C 1.366 177.543 176.300 -0.205 0.000 1.137 411 D CA 0.545 54.420 54.000 -0.207 0.000 0.868 411 D CB 0.892 41.551 40.800 -0.233 0.000 1.180 411 D HN 0.606 nan 8.370 nan 0.000 0.465 412 E N 1.989 122.087 120.200 -0.170 0.000 2.208 412 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 412 E C 0.712 176.934 176.600 -0.629 0.000 0.988 412 E CA 0.798 56.962 56.400 -0.392 0.000 0.828 412 E CB 0.137 29.559 29.700 -0.463 0.000 0.763 412 E HN 0.631 nan 8.360 nan 0.000 0.478 413 F N -0.942 118.987 119.950 -0.035 0.000 2.778 413 F HA 0.312 4.838 4.527 -0.001 0.000 0.314 413 F C 0.855 176.623 175.800 -0.053 0.000 1.073 413 F CA -0.308 57.675 58.000 -0.029 0.000 1.218 413 F CB 0.682 39.680 39.000 -0.003 0.000 1.037 413 F HN -0.347 nan 8.300 nan 0.000 0.594 414 R N -0.330 120.205 120.500 0.059 0.000 2.832 414 R HA 0.722 5.061 4.340 -0.001 0.000 0.271 414 R C -0.943 175.293 176.300 -0.106 0.000 0.996 414 R CA -0.518 55.582 56.100 -0.001 0.000 0.977 414 R CB 1.941 32.255 30.300 0.022 0.000 1.168 414 R HN -0.177 nan 8.270 nan 0.000 0.482 415 T N 0.752 115.244 114.554 -0.103 0.000 2.928 415 T HA 0.389 4.739 4.350 -0.001 0.000 0.296 415 T C -0.517 174.114 174.700 -0.115 0.000 1.000 415 T CA -0.755 61.242 62.100 -0.172 0.000 0.989 415 T CB 1.776 70.526 68.868 -0.196 0.000 1.005 415 T HN 0.725 nan 8.240 nan 0.000 0.442 416 A N 2.460 125.199 122.820 -0.135 0.000 2.520 416 A HA 0.677 4.996 4.320 -0.001 0.000 0.235 416 A C 0.475 178.074 177.584 0.024 0.000 1.065 416 A CA -0.019 51.988 52.037 -0.050 0.000 0.764 416 A CB -0.174 18.734 19.000 -0.154 0.000 1.002 416 A HN 1.374 nan 8.150 nan 0.000 0.502 417 A N 1.155 124.082 122.820 0.177 0.000 2.604 417 A HA 0.603 4.922 4.320 -0.001 0.000 0.295 417 A C -1.146 176.549 177.584 0.186 0.000 1.067 417 A CA -0.415 51.717 52.037 0.158 0.000 0.683 417 A CB 1.234 20.265 19.000 0.051 0.000 1.281 417 A HN 1.344 nan 8.150 nan 0.000 0.407 418 V N 1.724 121.723 119.914 0.142 0.000 2.334 418 V HA 0.513 4.632 4.120 -0.001 0.000 0.281 418 V C -0.223 175.837 176.094 -0.056 0.000 1.016 418 V CA -0.162 62.142 62.300 0.006 0.000 0.832 418 V CB 0.965 32.835 31.823 0.077 0.000 0.999 418 V HN 0.910 nan 8.190 nan 0.000 0.439 419 E N 2.461 122.557 120.200 -0.173 0.000 2.248 419 E HA 0.814 5.164 4.350 -0.001 0.000 0.267 419 E C 0.032 176.419 176.600 -0.355 0.000 0.877 419 E CA -0.391 55.918 56.400 -0.152 0.000 0.759 419 E CB 2.520 32.241 29.700 0.034 0.000 1.182 419 E HN 0.879 nan 8.360 nan 0.000 0.418 420 G N 2.121 110.574 108.800 -0.579 0.000 2.559 420 G HA2 0.521 4.480 3.960 -0.001 0.000 0.291 420 G HA3 0.521 4.480 3.960 -0.001 0.000 0.291 420 G C -2.887 171.776 174.900 -0.395 0.000 1.424 420 G CA -0.931 43.680 45.100 -0.815 0.000 0.786 420 G HN 0.363 nan 8.290 nan 0.000 0.485 421 P HA 0.760 nan 4.420 nan 0.000 0.282 421 P C -1.477 175.491 177.300 -0.554 0.000 1.259 421 P CA -0.608 62.337 63.100 -0.258 0.000 0.826 421 P CB 1.022 32.768 31.700 0.075 0.000 1.064 422 F N -0.786 119.164 119.950 0.001 0.000 2.565 422 F HA 0.325 4.851 4.527 -0.001 0.000 0.313 422 F C 0.008 175.841 175.800 0.056 0.000 1.091 422 F CA -1.006 57.020 58.000 0.044 0.000 0.915 422 F CB 1.850 40.910 39.000 0.101 0.000 1.208 422 F HN 0.024 nan 8.300 nan 0.000 0.453 423 V N 0.516 120.546 119.914 0.193 0.000 2.488 423 V HA 0.774 4.893 4.120 -0.001 0.000 0.277 423 V C -0.095 176.070 176.094 0.119 0.000 1.046 423 V CA -0.381 61.998 62.300 0.131 0.000 0.986 423 V CB 0.422 32.293 31.823 0.079 0.000 0.989 423 V HN 0.873 nan 8.190 nan 0.000 0.475 424 T N 1.654 116.260 114.554 0.086 0.000 2.864 424 T HA 0.682 5.032 4.350 -0.001 0.000 0.299 424 T C -0.465 174.252 174.700 0.028 0.000 1.166 424 T CA -0.979 61.141 62.100 0.034 0.000 1.007 424 T CB 1.432 70.313 68.868 0.021 0.000 1.219 424 T HN 0.412 nan 8.240 nan 0.000 0.506 425 L N 2.935 124.162 121.223 0.008 0.000 2.535 425 L HA 0.228 4.567 4.340 -0.001 0.000 0.301 425 L C 0.986 177.874 176.870 0.029 0.000 1.275 425 L CA 0.727 55.575 54.840 0.015 0.000 0.843 425 L CB -0.511 41.552 42.059 0.007 0.000 1.094 425 L HN 1.002 nan 8.230 nan 0.000 0.532 426 D N 0.850 121.268 120.400 0.030 0.000 2.616 426 D HA 0.151 4.791 4.640 -0.001 0.000 0.260 426 D C 1.010 177.333 176.300 0.039 0.000 1.158 426 D CA -0.604 53.419 54.000 0.038 0.000 1.085 426 D CB 0.458 41.281 40.800 0.038 0.000 1.222 426 D HN 0.502 nan 8.370 nan 0.000 0.626 427 M N -0.141 119.484 119.600 0.043 0.000 2.149 427 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 427 M C 1.432 177.751 176.300 0.032 0.000 1.064 427 M CA 1.572 56.898 55.300 0.045 0.000 1.102 427 M CB 0.002 32.628 32.600 0.043 0.000 1.369 427 M HN 0.297 nan 8.290 nan 0.000 0.408 428 E N 0.391 120.604 120.200 0.020 0.000 2.153 428 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 428 E C 1.498 178.101 176.600 0.005 0.000 0.988 428 E CA 1.274 57.678 56.400 0.007 0.000 0.811 428 E CB -0.577 29.124 29.700 0.002 0.000 0.746 428 E HN 0.651 nan 8.360 nan 0.000 0.466 429 D N -0.573 119.834 120.400 0.012 0.000 2.289 429 D HA -0.008 4.631 4.640 -0.001 0.000 0.207 429 D C 1.471 177.781 176.300 0.016 0.000 0.966 429 D CA 0.512 54.516 54.000 0.006 0.000 0.868 429 D CB 0.184 40.987 40.800 0.005 0.000 0.943 429 D HN 0.183 nan 8.370 nan 0.000 0.514 430 c N 0.020 118.642 118.600 0.037 0.000 3.449 430 c HA 0.327 4.896 4.570 -0.001 0.000 0.404 430 c C 1.443 175.591 174.090 0.097 0.000 1.383 430 c CA -0.467 55.899 56.329 0.062 0.000 1.936 430 c CB 0.084 42.639 42.510 0.074 0.000 2.738 430 c HN 0.181 nan 8.230 nan 0.000 0.663 431 G N 0.227 109.078 108.800 0.085 0.000 2.343 431 G HA2 0.317 4.276 3.960 -0.001 0.000 0.254 431 G HA3 0.317 4.276 3.960 -0.001 0.000 0.254 431 G C -0.758 174.219 174.900 0.129 0.000 1.277 431 G CA 0.346 45.512 45.100 0.110 0.000 0.909 431 G HN 0.417 nan 8.290 nan 0.000 0.502 432 Y N 3.319 123.670 120.300 0.086 0.000 2.442 432 Y HA 0.174 4.722 4.550 -0.003 0.000 0.330 432 Y C 0.566 176.510 175.900 0.074 0.000 1.129 432 Y CA -0.047 58.114 58.100 0.101 0.000 1.365 432 Y CB 0.521 39.071 38.460 0.151 0.000 1.233 432 Y HN 0.490 nan 8.280 nan 0.000 0.529 433 N N 0.000 118.308 118.700 -0.653 0.000 1.763 433 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 433 N CA 0.000 52.824 53.050 -0.377 0.000 0.885 433 N CB 0.000 38.349 38.487 -0.229 0.000 1.341 433 N HN 0.000 nan 8.380 nan 0.000 0.667