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 3f98_1_A DATA FIRST_RESID 49 DATA SEQUENCE ASFGQTKIPR GNGPYSVGCT DLMFDHTNKG TFLRLYYPSQ DNDRLDTLWI DATA SEQUENCE PNKEYFWGLS KFLGTHWLMG NILRLLFGSM TTPANWNSPL RPGEKYPLVV DATA SEQUENCE FSHGLGAFRT LYSAIGIDLA SHGFIVAAVE HRDRSASATY YFKDQSAAEI DATA SEQUENCE GDKSWLYLRT LKQEEETHIR NEQVRQRAKE CSQALSLILD IDHGKPVKNA DATA SEQUENCE LDLKFDMEQL KDSIDREKIA VIGHSFGGAT VIQTLSEDQR FRCGIALDAW DATA SEQUENCE MFPLGDEVYS RIPQPLFFIN SEYFQYPANI IKMKKCYSPD KERKMITIRG DATA SEQUENCE SVHQNFADFT FATGKIIGHM LKLKGDIDSN VAIDLSNKAS LAFLQKHLGL DATA SEQUENCE HKDFDQWDCL IEGDDENLIP GTNINTT 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.686 177.584 0.170 0.000 1.274 49 A CA 0.000 52.103 52.037 0.111 0.000 0.836 49 A CB 0.000 19.041 19.000 0.069 0.000 0.831 50 S N 0.514 116.259 115.700 0.076 0.000 2.592 50 S HA 0.679 5.148 4.470 -0.002 0.000 0.271 50 S C -0.479 174.175 174.600 0.091 0.000 1.326 50 S CA 0.540 58.719 58.200 -0.035 0.000 1.024 50 S CB 0.240 63.388 63.200 -0.087 0.000 0.921 50 S HN 1.017 nan 8.310 nan 0.000 0.527 51 F N -1.771 118.160 119.950 -0.032 0.000 2.693 51 F HA 0.717 5.243 4.527 -0.002 0.000 0.309 51 F C 0.083 175.855 175.800 -0.046 0.000 1.129 51 F CA -1.475 56.505 58.000 -0.032 0.000 0.948 51 F CB 0.375 39.361 39.000 -0.024 0.000 1.315 51 F HN 0.618 nan 8.300 nan 0.000 0.447 52 G N 0.875 109.752 108.800 0.128 0.000 2.380 52 G HA2 0.427 4.386 3.960 -0.002 0.000 0.242 52 G HA3 0.427 4.386 3.960 -0.002 0.000 0.242 52 G C -0.540 174.393 174.900 0.056 0.000 1.298 52 G CA -0.104 45.008 45.100 0.021 0.000 0.878 52 G HN 0.872 nan 8.290 nan 0.000 0.542 53 Q N -0.038 119.728 119.800 -0.056 0.000 2.462 53 Q HA 0.097 4.435 4.340 -0.002 0.000 0.194 53 Q C 1.027 176.992 176.000 -0.059 0.000 0.694 53 Q CA 0.465 56.250 55.803 -0.029 0.000 0.873 53 Q CB 0.643 29.329 28.738 -0.088 0.000 1.261 53 Q HN 0.691 nan 8.270 nan 0.000 0.531 54 T N -1.235 113.246 114.554 -0.121 0.000 2.952 54 T HA 0.398 4.746 4.350 -0.002 0.000 0.286 54 T C 0.516 175.106 174.700 -0.184 0.000 1.024 54 T CA -0.773 61.241 62.100 -0.144 0.000 1.029 54 T CB 2.025 70.786 68.868 -0.178 0.000 1.094 54 T HN -0.032 nan 8.240 nan 0.000 0.515 55 K N -0.003 120.285 120.400 -0.187 0.000 2.057 55 K HA 0.089 4.407 4.320 -0.002 0.000 0.207 55 K C 0.577 176.976 176.600 -0.336 0.000 1.049 55 K CA 0.964 57.136 56.287 -0.191 0.000 0.931 55 K CB -0.313 32.099 32.500 -0.146 0.000 0.714 55 K HN 0.563 nan 8.250 nan 0.000 0.440 56 I N 3.644 123.943 120.570 -0.451 0.000 2.471 56 I HA 0.037 4.206 4.170 -0.002 0.000 0.286 56 I C -2.096 173.641 176.117 -0.633 0.000 1.079 56 I CA -2.253 58.642 61.300 -0.676 0.000 1.398 56 I CB 0.656 38.307 38.000 -0.583 0.000 1.403 56 I HN -0.024 nan 8.210 nan 0.000 0.530 57 P HA 0.126 nan 4.420 nan 0.000 0.271 57 P C -0.675 176.391 177.300 -0.389 0.000 1.216 57 P CA -0.296 62.478 63.100 -0.542 0.000 0.776 57 P CB 0.566 31.925 31.700 -0.568 0.000 0.881 58 R N 1.091 121.412 120.500 -0.299 0.000 2.738 58 R HA 0.286 4.625 4.340 -0.002 0.000 0.268 58 R C 1.163 177.330 176.300 -0.222 0.000 1.062 58 R CA -0.041 55.911 56.100 -0.247 0.000 1.158 58 R CB -0.001 30.157 30.300 -0.236 0.000 1.046 58 R HN 0.572 nan 8.270 nan 0.000 0.493 59 G N 0.462 109.147 108.800 -0.191 0.000 2.491 59 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.238 59 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.238 59 G C 0.206 175.009 174.900 -0.163 0.000 1.277 59 G CA -0.404 44.599 45.100 -0.160 0.000 0.851 59 G HN 0.709 nan 8.290 nan 0.000 0.573 60 N N 0.413 119.041 118.700 -0.119 0.000 2.467 60 N HA 0.083 4.821 4.740 -0.002 0.000 0.184 60 N C 1.450 176.806 175.510 -0.256 0.000 1.106 60 N CA 0.118 53.109 53.050 -0.098 0.000 0.892 60 N CB 0.379 38.890 38.487 0.039 0.000 0.969 60 N HN 0.569 nan 8.380 nan 0.000 0.454 61 G N 1.109 109.517 108.800 -0.653 0.000 2.588 61 G HA2 0.150 4.108 3.960 -0.002 0.000 0.281 61 G HA3 0.150 4.108 3.960 -0.002 0.000 0.281 61 G C -1.486 173.151 174.900 -0.439 0.000 1.236 61 G CA -0.856 43.691 45.100 -0.922 0.000 0.969 61 G HN -0.048 nan 8.290 nan 0.000 0.504 62 P HA 0.020 nan 4.420 nan 0.000 0.229 62 P C -0.536 176.577 177.300 -0.312 0.000 1.160 62 P CA 0.652 63.510 63.100 -0.404 0.000 0.777 62 P CB 0.162 31.556 31.700 -0.510 0.000 0.814 63 Y N 0.096 120.374 120.300 -0.037 0.000 2.334 63 Y HA 0.330 4.879 4.550 -0.003 0.000 0.328 63 Y C 1.380 177.252 175.900 -0.047 0.000 1.130 63 Y CA -1.351 56.739 58.100 -0.016 0.000 1.163 63 Y CB 0.362 38.827 38.460 0.007 0.000 1.207 63 Y HN -0.242 nan 8.280 nan 0.000 0.471 64 S N 1.172 116.959 115.700 0.145 0.000 2.584 64 S HA 0.413 4.882 4.470 -0.002 0.000 0.270 64 S C -0.434 174.184 174.600 0.029 0.000 1.346 64 S CA -0.614 57.616 58.200 0.051 0.000 1.018 64 S CB 0.553 63.780 63.200 0.045 0.000 0.899 64 S HN 0.373 nan 8.310 nan 0.000 0.542 65 V N 1.486 121.377 119.914 -0.037 0.000 2.540 65 V HA 0.674 4.793 4.120 -0.002 0.000 0.302 65 V C 0.671 176.636 176.094 -0.215 0.000 1.035 65 V CA -0.616 61.614 62.300 -0.118 0.000 0.873 65 V CB 1.666 33.435 31.823 -0.091 0.000 0.992 65 V HN 0.962 nan 8.190 nan 0.000 0.428 66 G N 1.532 109.998 108.800 -0.557 0.000 2.491 66 G HA2 0.598 4.557 3.960 -0.002 0.000 0.327 66 G HA3 0.598 4.557 3.960 -0.002 0.000 0.327 66 G C -1.078 173.218 174.900 -1.006 0.000 1.189 66 G CA -0.493 44.145 45.100 -0.769 0.000 0.956 66 G HN 0.897 nan 8.290 nan 0.000 0.491 67 C N -0.232 118.775 119.300 -0.489 0.000 2.782 67 C HA 0.876 5.334 4.460 -0.002 0.000 0.328 67 C C -0.164 174.647 174.990 -0.299 0.000 1.145 67 C CA -0.111 58.748 59.018 -0.265 0.000 1.358 67 C CB 0.934 28.698 27.740 0.040 0.000 1.841 67 C HN 1.033 nan 8.230 nan 0.000 0.477 68 T N 2.627 116.959 114.554 -0.370 0.000 2.787 68 T HA 0.566 4.914 4.350 -0.002 0.000 0.297 68 T C -2.027 172.519 174.700 -0.257 0.000 1.221 68 T CA -0.217 61.485 62.100 -0.664 0.000 1.006 68 T CB 1.766 70.182 68.868 -0.753 0.000 1.328 68 T HN 0.768 nan 8.240 nan 0.000 0.509 69 D N 1.336 121.682 120.400 -0.091 0.000 2.342 69 D HA 0.633 5.271 4.640 -0.002 0.000 0.243 69 D C -1.115 175.270 176.300 0.142 0.000 1.019 69 D CA -0.268 53.817 54.000 0.142 0.000 0.864 69 D CB 2.170 43.217 40.800 0.411 0.000 1.315 69 D HN 0.369 nan 8.370 nan 0.000 0.468 70 L N 1.650 122.996 121.223 0.205 0.000 2.438 70 L HA 0.562 4.900 4.340 -0.002 0.000 0.270 70 L C -1.611 175.444 176.870 0.309 0.000 0.972 70 L CA -0.407 54.553 54.840 0.199 0.000 0.831 70 L CB 1.761 43.889 42.059 0.115 0.000 1.273 70 L HN 0.379 nan 8.230 nan 0.000 0.405 71 M N 6.050 125.789 119.600 0.231 0.000 2.197 71 M HA 0.566 5.044 4.480 -0.002 0.000 0.301 71 M C -2.212 174.233 176.300 0.241 0.000 0.987 71 M CA -0.520 54.873 55.300 0.156 0.000 0.921 71 M CB 1.275 33.796 32.600 -0.131 0.000 1.569 71 M HN 0.716 nan 8.290 nan 0.000 0.431 72 F N 5.017 124.992 119.950 0.041 0.000 2.623 72 F HA 0.331 4.857 4.527 -0.002 0.000 0.323 72 F C -0.731 175.072 175.800 0.006 0.000 1.158 72 F CA -0.698 57.318 58.000 0.028 0.000 1.030 72 F CB 1.086 40.104 39.000 0.030 0.000 1.280 72 F HN 0.738 nan 8.300 nan 0.000 0.474 73 D N 3.348 123.287 120.400 -0.768 0.000 2.356 73 D HA 0.000 4.639 4.640 -0.002 0.000 0.258 73 D C 1.345 177.477 176.300 -0.280 0.000 1.279 73 D CA 0.448 53.963 54.000 -0.809 0.000 1.016 73 D CB -0.023 40.277 40.800 -0.833 0.000 1.107 73 D HN 0.704 nan 8.370 nan 0.000 0.544 74 H N -2.536 116.466 119.070 -0.114 0.000 2.556 74 H HA 0.043 4.598 4.556 -0.002 0.000 0.268 74 H C 0.348 175.752 175.328 0.126 0.000 0.996 74 H CA 0.657 56.754 56.048 0.082 0.000 1.157 74 H CB -0.842 28.977 29.762 0.097 0.000 1.355 74 H HN 0.448 nan 8.280 nan 0.000 0.597 75 T N 0.012 114.332 114.554 -0.390 0.000 2.862 75 T HA 0.029 4.378 4.350 -0.002 0.000 0.276 75 T C 1.405 175.984 174.700 -0.202 0.000 0.974 75 T CA -0.330 61.625 62.100 -0.242 0.000 0.966 75 T CB 1.137 69.779 68.868 -0.376 0.000 1.072 75 T HN 0.330 nan 8.240 nan 0.000 0.538 76 N N 0.345 118.803 118.700 -0.403 0.000 2.573 76 N HA -0.088 4.650 4.740 -0.002 0.000 0.187 76 N C 0.831 176.140 175.510 -0.336 0.000 1.107 76 N CA 0.617 53.269 53.050 -0.663 0.000 0.918 76 N CB -0.256 37.558 38.487 -1.122 0.000 0.966 76 N HN 0.519 nan 8.380 nan 0.000 0.448 77 K N -0.208 120.043 120.400 -0.249 0.000 2.358 77 K HA 0.260 4.579 4.320 -0.002 0.000 0.200 77 K C 0.950 177.460 176.600 -0.150 0.000 1.030 77 K CA -0.006 56.179 56.287 -0.170 0.000 1.097 77 K CB 0.705 33.116 32.500 -0.148 0.000 0.862 77 K HN 0.236 nan 8.250 nan 0.000 0.534 78 G N 0.681 109.373 108.800 -0.180 0.000 2.621 78 G HA2 0.153 4.111 3.960 -0.002 0.000 0.271 78 G HA3 0.153 4.111 3.960 -0.002 0.000 0.271 78 G C -0.507 174.359 174.900 -0.057 0.000 1.236 78 G CA -0.150 44.852 45.100 -0.162 0.000 0.958 78 G HN -0.034 nan 8.290 nan 0.000 0.512 79 T N 0.543 115.099 114.554 0.002 0.000 2.806 79 T HA 0.429 4.777 4.350 -0.002 0.000 0.290 79 T C -1.299 173.505 174.700 0.173 0.000 0.966 79 T CA 0.112 62.264 62.100 0.086 0.000 1.060 79 T CB 0.776 69.711 68.868 0.111 0.000 0.927 79 T HN 0.260 nan 8.240 nan 0.000 0.485 80 F N 5.898 125.829 119.950 -0.032 0.000 2.507 80 F HA 0.706 5.232 4.527 -0.002 0.000 0.328 80 F C -1.448 174.338 175.800 -0.023 0.000 1.136 80 F CA -2.170 55.805 58.000 -0.042 0.000 0.930 80 F CB 0.747 39.678 39.000 -0.116 0.000 1.166 80 F HN 0.434 nan 8.300 nan 0.000 0.436 81 L N 3.438 124.730 121.223 0.116 0.000 2.469 81 L HA 0.705 5.044 4.340 -0.002 0.000 0.256 81 L C -1.343 175.456 176.870 -0.118 0.000 1.006 81 L CA -1.098 53.694 54.840 -0.080 0.000 0.832 81 L CB 2.044 44.111 42.059 0.013 0.000 1.421 81 L HN 0.625 nan 8.230 nan 0.000 0.410 82 R N 1.785 122.180 120.500 -0.175 0.000 2.338 82 R HA 0.732 5.071 4.340 -0.002 0.000 0.317 82 R C -1.578 174.540 176.300 -0.303 0.000 0.968 82 R CA -0.585 55.379 56.100 -0.227 0.000 0.849 82 R CB 1.175 31.313 30.300 -0.270 0.000 1.128 82 R HN 0.870 nan 8.270 nan 0.000 0.448 83 L N 5.515 126.549 121.223 -0.315 0.000 2.295 83 L HA 0.442 4.780 4.340 -0.002 0.000 0.285 83 L C -1.216 175.442 176.870 -0.352 0.000 1.035 83 L CA -0.815 53.900 54.840 -0.209 0.000 0.806 83 L CB 1.084 43.083 42.059 -0.101 0.000 1.214 83 L HN 0.736 nan 8.230 nan 0.000 0.426 84 Y N 3.603 123.928 120.300 0.041 0.000 2.409 84 Y HA 0.566 5.115 4.550 -0.002 0.000 0.339 84 Y C -0.403 175.492 175.900 -0.008 0.000 1.033 84 Y CA -0.739 57.303 58.100 -0.096 0.000 1.094 84 Y CB 1.567 39.973 38.460 -0.089 0.000 1.210 84 Y HN 0.416 nan 8.280 nan 0.000 0.456 85 Y N -0.508 119.833 120.300 0.069 0.000 2.624 85 Y HA 0.684 5.233 4.550 -0.003 0.000 0.334 85 Y C -3.488 172.366 175.900 -0.076 0.000 1.155 85 Y CA -3.785 54.291 58.100 -0.040 0.000 1.046 85 Y CB 0.840 39.253 38.460 -0.077 0.000 1.316 85 Y HN 0.247 nan 8.280 nan 0.000 0.457 86 P HA 0.231 nan 4.420 nan 0.000 0.271 86 P C -0.576 176.754 177.300 0.050 0.000 1.220 86 P CA 0.166 63.186 63.100 -0.132 0.000 0.768 86 P CB 1.091 32.474 31.700 -0.528 0.000 0.848 87 S N 1.793 117.527 115.700 0.057 0.000 2.671 87 S HA 0.405 4.873 4.470 -0.002 0.000 0.299 87 S C 0.729 175.387 174.600 0.097 0.000 1.116 87 S CA -0.381 57.904 58.200 0.140 0.000 0.912 87 S CB 2.075 65.351 63.200 0.128 0.000 1.130 87 S HN 0.284 nan 8.310 nan 0.000 0.501 88 Q N 0.201 120.065 119.800 0.107 0.000 2.226 88 Q HA 0.179 4.518 4.340 -0.002 0.000 0.199 88 Q C -0.656 175.393 176.000 0.082 0.000 0.945 88 Q CA 0.912 56.767 55.803 0.088 0.000 0.861 88 Q CB -0.005 28.779 28.738 0.076 0.000 0.953 88 Q HN 0.794 nan 8.270 nan 0.000 0.490 89 D N 0.429 120.879 120.400 0.083 0.000 2.424 89 D HA -0.012 4.626 4.640 -0.002 0.000 0.244 89 D C 0.178 176.516 176.300 0.063 0.000 1.134 89 D CA 0.220 54.263 54.000 0.073 0.000 0.881 89 D CB 0.830 41.677 40.800 0.079 0.000 1.191 89 D HN 0.121 nan 8.370 nan 0.000 0.445 90 N N 0.933 119.666 118.700 0.054 0.000 2.273 90 N HA -0.063 4.675 4.740 -0.002 0.000 0.192 90 N C 0.528 176.059 175.510 0.036 0.000 1.132 90 N CA 0.018 53.091 53.050 0.039 0.000 0.887 90 N CB 0.489 38.998 38.487 0.036 0.000 1.048 90 N HN 0.185 nan 8.380 nan 0.000 0.490 91 D N 0.933 121.362 120.400 0.049 0.000 2.127 91 D HA -0.186 4.453 4.640 -0.002 0.000 0.190 91 D C 1.689 178.017 176.300 0.046 0.000 1.000 91 D CA 1.426 55.457 54.000 0.051 0.000 0.839 91 D CB 0.053 40.887 40.800 0.057 0.000 0.955 91 D HN 0.357 nan 8.370 nan 0.000 0.446 92 R N -0.234 120.299 120.500 0.054 0.000 2.112 92 R HA 0.200 4.539 4.340 -0.002 0.000 0.216 92 R C 0.812 177.145 176.300 0.054 0.000 1.080 92 R CA -0.079 56.059 56.100 0.064 0.000 0.996 92 R CB 0.096 30.451 30.300 0.092 0.000 0.902 92 R HN 0.127 nan 8.270 nan 0.000 0.449 93 L N 3.162 124.411 121.223 0.043 0.000 3.795 93 L HA -0.202 4.136 4.340 -0.002 0.000 0.489 93 L C -0.655 176.237 176.870 0.036 0.000 1.259 93 L CA 0.481 55.335 54.840 0.022 0.000 0.765 93 L CB -1.402 40.650 42.059 -0.011 0.000 1.519 93 L HN 0.457 nan 8.230 nan 0.000 0.842 94 D N -2.819 117.626 120.400 0.074 0.000 2.563 94 D HA 0.095 4.734 4.640 -0.002 0.000 0.237 94 D C 0.419 176.742 176.300 0.038 0.000 1.282 94 D CA -0.212 53.826 54.000 0.063 0.000 0.816 94 D CB 0.316 41.168 40.800 0.088 0.000 1.066 94 D HN 0.134 nan 8.370 nan 0.000 0.501 95 T N 1.687 116.282 114.554 0.069 0.000 2.779 95 T HA 0.228 4.576 4.350 -0.002 0.000 0.296 95 T C 0.056 174.719 174.700 -0.061 0.000 0.938 95 T CA -0.453 61.651 62.100 0.007 0.000 1.119 95 T CB 0.807 69.792 68.868 0.195 0.000 0.891 95 T HN 0.091 nan 8.240 nan 0.000 0.526 96 L N 4.348 125.442 121.223 -0.215 0.000 2.410 96 L HA 0.237 4.575 4.340 -0.002 0.000 0.273 96 L C 0.637 177.534 176.870 0.045 0.000 1.152 96 L CA -0.236 54.557 54.840 -0.077 0.000 0.855 96 L CB 0.510 42.476 42.059 -0.155 0.000 1.129 96 L HN 0.814 nan 8.230 nan 0.000 0.463 97 W N 6.139 127.402 121.300 -0.062 0.000 2.408 97 W HA 0.093 4.752 4.660 -0.003 0.000 0.311 97 W C 0.360 176.848 176.519 -0.051 0.000 1.190 97 W CA 0.665 57.971 57.345 -0.064 0.000 1.321 97 W CB 0.052 29.464 29.460 -0.079 0.000 1.143 97 W HN 0.324 nan 8.180 nan 0.000 0.501 98 I N 2.663 123.176 120.570 -0.095 0.000 2.495 98 I HA 0.161 4.330 4.170 -0.002 0.000 0.277 98 I C -1.555 174.528 176.117 -0.056 0.000 1.045 98 I CA -1.616 59.508 61.300 -0.294 0.000 1.135 98 I CB 1.983 39.631 38.000 -0.586 0.000 1.241 98 I HN -0.198 nan 8.210 nan 0.000 0.469 99 P HA 0.109 nan 4.420 nan 0.000 0.255 99 P C -0.478 176.899 177.300 0.129 0.000 1.248 99 P CA 0.383 63.519 63.100 0.060 0.000 0.807 99 P CB 0.353 32.083 31.700 0.049 0.000 1.150 100 N N 0.382 119.179 118.700 0.162 0.000 2.308 100 N HA 0.068 4.806 4.740 -0.002 0.000 0.283 100 N C 0.930 176.333 175.510 -0.179 0.000 1.105 100 N CA -0.501 52.550 53.050 0.002 0.000 0.840 100 N CB 2.399 40.888 38.487 0.003 0.000 1.633 100 N HN -0.069 nan 8.380 nan 0.000 0.476 101 K N 0.759 120.972 120.400 -0.312 0.000 2.152 101 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 101 K C 0.551 176.547 176.600 -1.005 0.000 1.048 101 K CA 1.607 57.636 56.287 -0.429 0.000 0.933 101 K CB 0.056 32.236 32.500 -0.532 0.000 0.721 101 K HN 0.359 nan 8.250 nan 0.000 0.447 102 E N 0.537 119.870 120.200 -1.445 0.000 2.204 102 E HA -0.136 4.213 4.350 -0.002 0.000 0.195 102 E C 1.576 177.643 176.600 -0.888 0.000 0.990 102 E CA 1.149 56.582 56.400 -1.612 0.000 0.821 102 E CB -0.310 27.778 29.700 -2.687 0.000 0.750 102 E HN 0.425 nan 8.360 nan 0.000 0.477 103 Y N -0.896 118.962 120.300 -0.737 0.000 2.224 103 Y HA -0.154 4.395 4.550 -0.002 0.000 0.289 103 Y C 1.677 177.352 175.900 -0.374 0.000 1.146 103 Y CA 0.881 58.574 58.100 -0.678 0.000 1.182 103 Y CB -0.384 37.377 38.460 -1.164 0.000 0.983 103 Y HN 0.073 nan 8.280 nan 0.000 0.524 104 F N -2.278 117.680 119.950 0.013 0.000 2.163 104 F HA -0.188 4.338 4.527 -0.002 0.000 0.297 104 F C 1.784 177.743 175.800 0.266 0.000 1.094 104 F CA 0.620 58.717 58.000 0.161 0.000 1.290 104 F CB -1.001 38.084 39.000 0.143 0.000 1.017 104 F HN 0.054 nan 8.300 nan 0.000 0.483 105 W N 0.682 122.076 121.300 0.157 0.000 2.335 105 W HA -0.044 4.615 4.660 -0.002 0.000 0.311 105 W C 2.625 179.174 176.519 0.051 0.000 1.213 105 W CA 1.048 58.421 57.345 0.047 0.000 1.274 105 W CB -1.825 27.596 29.460 -0.064 0.000 1.148 105 W HN 0.068 nan 8.180 nan 0.000 0.498 106 G N 0.467 109.490 108.800 0.371 0.000 2.440 106 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 106 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 106 G C 1.690 176.804 174.900 0.356 0.000 1.154 106 G CA 1.077 46.417 45.100 0.401 0.000 0.767 106 G HN 0.216 nan 8.290 nan 0.000 0.552 107 L N 0.451 121.881 121.223 0.345 0.000 2.093 107 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 107 L C 3.113 180.163 176.870 0.300 0.000 1.085 107 L CA 1.212 56.266 54.840 0.357 0.000 0.755 107 L CB -0.382 41.863 42.059 0.310 0.000 0.904 107 L HN 0.341 nan 8.230 nan 0.000 0.435 108 S N -0.057 115.796 115.700 0.255 0.000 2.368 108 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 108 S C 2.006 176.686 174.600 0.132 0.000 1.030 108 S CA 1.469 59.769 58.200 0.166 0.000 0.999 108 S CB -0.008 63.277 63.200 0.142 0.000 0.844 108 S HN 0.322 nan 8.310 nan 0.000 0.459 109 K N -0.144 120.348 120.400 0.153 0.000 2.026 109 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 109 K C 1.855 178.563 176.600 0.180 0.000 1.048 109 K CA 1.652 58.013 56.287 0.123 0.000 0.929 109 K CB -0.444 32.111 32.500 0.092 0.000 0.713 109 K HN 0.463 nan 8.250 nan 0.000 0.439 110 F N 1.837 121.846 119.950 0.099 0.000 2.126 110 F HA -0.131 4.394 4.527 -0.002 0.000 0.299 110 F C 1.573 177.403 175.800 0.050 0.000 1.096 110 F CA 1.328 59.382 58.000 0.089 0.000 1.255 110 F CB -0.208 38.863 39.000 0.119 0.000 0.997 110 F HN -0.102 nan 8.300 nan 0.000 0.479 111 L N -0.119 121.017 121.223 -0.146 0.000 2.395 111 L HA 0.114 4.452 4.340 -0.002 0.000 0.218 111 L C 1.955 178.733 176.870 -0.154 0.000 1.130 111 L CA 0.781 55.467 54.840 -0.256 0.000 0.826 111 L CB -1.119 40.879 42.059 -0.103 0.000 0.941 111 L HN 0.442 nan 8.230 nan 0.000 0.451 112 G N 0.512 109.270 108.800 -0.070 0.000 2.155 112 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.257 112 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.257 112 G C 0.461 175.357 174.900 -0.007 0.000 0.983 112 G CA 0.524 45.602 45.100 -0.036 0.000 0.676 112 G HN 0.425 nan 8.290 nan 0.000 0.528 113 T N -2.185 112.373 114.554 0.007 0.000 2.788 113 T HA 0.479 4.828 4.350 -0.002 0.000 0.287 113 T C 0.533 175.280 174.700 0.079 0.000 1.007 113 T CA -0.131 61.993 62.100 0.041 0.000 1.005 113 T CB 1.322 70.213 68.868 0.038 0.000 1.012 113 T HN 0.412 nan 8.240 nan 0.000 0.530 114 H N 0.467 119.548 119.070 0.018 0.000 2.972 114 H HA -0.070 4.485 4.556 -0.002 0.000 0.343 114 H C 0.988 176.348 175.328 0.053 0.000 1.054 114 H CA 0.296 56.377 56.048 0.054 0.000 1.412 114 H CB 0.308 30.091 29.762 0.034 0.000 1.385 114 H HN 0.987 nan 8.280 nan 0.000 0.600 115 W N 5.626 126.575 121.300 -0.585 0.000 2.292 115 W HA -0.257 4.401 4.660 -0.002 0.000 0.304 115 W C 1.087 177.491 176.519 -0.192 0.000 1.228 115 W CA 1.408 58.511 57.345 -0.402 0.000 1.241 115 W CB -0.659 28.499 29.460 -0.502 0.000 1.142 115 W HN 0.628 nan 8.180 nan 0.000 0.520 116 L N 0.641 121.392 121.223 -0.786 0.000 2.362 116 L HA -0.180 4.159 4.340 -0.002 0.000 0.219 116 L C 2.548 179.213 176.870 -0.342 0.000 1.134 116 L CA 1.186 55.533 54.840 -0.822 0.000 0.807 116 L CB -0.612 41.116 42.059 -0.553 0.000 0.927 116 L HN 0.150 nan 8.230 nan 0.000 0.447 117 M N -0.133 119.379 119.600 -0.146 0.000 2.159 117 M HA -0.094 4.384 4.480 -0.002 0.000 0.263 117 M C 2.053 178.360 176.300 0.012 0.000 1.063 117 M CA 1.893 57.172 55.300 -0.035 0.000 1.110 117 M CB -0.883 31.734 32.600 0.029 0.000 1.374 117 M HN 0.137 nan 8.290 nan 0.000 0.411 118 G N 0.307 109.118 108.800 0.018 0.000 2.446 118 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 118 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 118 G C 1.454 176.449 174.900 0.157 0.000 1.168 118 G CA 1.188 46.406 45.100 0.197 0.000 0.771 118 G HN 0.578 nan 8.290 nan 0.000 0.551 119 N N 0.657 119.348 118.700 -0.015 0.000 2.104 119 N HA -0.099 4.640 4.740 -0.002 0.000 0.190 119 N C 2.282 177.730 175.510 -0.103 0.000 1.024 119 N CA 1.307 54.322 53.050 -0.057 0.000 0.853 119 N CB -0.170 38.215 38.487 -0.171 0.000 1.008 119 N HN 0.356 nan 8.380 nan 0.000 0.424 120 I N 1.473 121.981 120.570 -0.103 0.000 2.202 120 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 120 I C 2.316 178.370 176.117 -0.105 0.000 1.091 120 I CA 0.803 62.042 61.300 -0.102 0.000 1.368 120 I CB -0.283 37.672 38.000 -0.074 0.000 1.058 120 I HN 0.033 nan 8.210 nan 0.000 0.410 121 L N 0.236 121.460 121.223 0.002 0.000 2.042 121 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 121 L C 2.798 179.476 176.870 -0.321 0.000 1.076 121 L CA 1.458 56.378 54.840 0.134 0.000 0.749 121 L CB -0.635 41.697 42.059 0.456 0.000 0.893 121 L HN 0.239 nan 8.230 nan 0.000 0.432 122 R N 0.546 120.646 120.500 -0.666 0.000 2.081 122 R HA -0.157 4.181 4.340 -0.002 0.000 0.235 122 R C 2.338 178.322 176.300 -0.527 0.000 1.131 122 R CA 1.273 56.708 56.100 -1.110 0.000 0.960 122 R CB -0.177 29.767 30.300 -0.593 0.000 0.856 122 R HN 0.323 nan 8.270 nan 0.000 0.436 123 L N 0.463 121.496 121.223 -0.317 0.000 2.017 123 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 123 L C 2.452 179.164 176.870 -0.263 0.000 1.073 123 L CA 1.253 55.958 54.840 -0.225 0.000 0.745 123 L CB -0.537 41.420 42.059 -0.170 0.000 0.894 123 L HN 0.245 nan 8.230 nan 0.000 0.432 124 L N -1.417 119.575 121.223 -0.385 0.000 2.056 124 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 124 L C 1.759 178.266 176.870 -0.606 0.000 1.078 124 L CA 1.352 55.807 54.840 -0.642 0.000 0.749 124 L CB -0.176 41.209 42.059 -1.122 0.000 0.901 124 L HN 0.184 nan 8.230 nan 0.000 0.433 125 F N -1.754 118.215 119.950 0.031 0.000 2.746 125 F HA 0.295 4.821 4.527 -0.002 0.000 0.320 125 F C 2.043 177.998 175.800 0.259 0.000 1.097 125 F CA -0.037 58.102 58.000 0.233 0.000 1.195 125 F CB -0.622 38.699 39.000 0.535 0.000 1.056 125 F HN -0.147 nan 8.300 nan 0.000 0.562 126 G N 0.149 109.017 108.800 0.114 0.000 2.470 126 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.220 126 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.220 126 G C 1.574 176.590 174.900 0.193 0.000 1.121 126 G CA 1.316 46.509 45.100 0.154 0.000 0.766 126 G HN 0.410 nan 8.290 nan 0.000 0.553 127 S N -1.106 114.681 115.700 0.144 0.000 2.540 127 S HA 0.357 4.826 4.470 -0.002 0.000 0.218 127 S C 0.964 175.646 174.600 0.136 0.000 0.977 127 S CA -0.407 57.858 58.200 0.108 0.000 0.918 127 S CB -0.007 63.224 63.200 0.052 0.000 0.806 127 S HN 0.232 nan 8.310 nan 0.000 0.496 128 M N 3.739 123.477 119.600 0.230 0.000 2.248 128 M HA 0.155 4.633 4.480 -0.002 0.000 0.345 128 M C 0.157 176.562 176.300 0.175 0.000 1.243 128 M CA 0.462 55.886 55.300 0.206 0.000 1.090 128 M CB 0.612 33.413 32.600 0.335 0.000 1.683 128 M HN 0.478 nan 8.290 nan 0.000 0.450 129 T N 0.387 114.973 114.554 0.053 0.000 2.940 129 T HA 0.665 5.013 4.350 -0.002 0.000 0.288 129 T C -0.375 174.287 174.700 -0.063 0.000 1.045 129 T CA -0.930 61.188 62.100 0.030 0.000 1.018 129 T CB 1.905 70.776 68.868 0.005 0.000 1.151 129 T HN 0.648 nan 8.240 nan 0.000 0.529 130 T N 1.440 115.974 114.554 -0.034 0.000 2.907 130 T HA 0.576 4.925 4.350 -0.002 0.000 0.292 130 T C -2.728 171.936 174.700 -0.059 0.000 1.043 130 T CA -2.289 59.748 62.100 -0.104 0.000 1.003 130 T CB 1.622 70.465 68.868 -0.043 0.000 1.084 130 T HN 0.496 nan 8.240 nan 0.000 0.483 131 P HA 0.424 nan 4.420 nan 0.000 0.230 131 P C -1.149 176.118 177.300 -0.056 0.000 1.791 131 P CA -0.169 62.875 63.100 -0.094 0.000 1.020 131 P CB -0.427 31.180 31.700 -0.155 0.000 1.977 132 A N 2.350 125.175 122.820 0.009 0.000 2.498 132 A HA 0.592 4.911 4.320 -0.002 0.000 0.298 132 A C -0.509 177.120 177.584 0.075 0.000 1.075 132 A CA -0.769 51.287 52.037 0.031 0.000 0.714 132 A CB 1.140 20.202 19.000 0.103 0.000 1.299 132 A HN 0.131 nan 8.150 nan 0.000 0.407 133 N N 2.118 120.845 118.700 0.045 0.000 2.420 133 N HA 0.093 4.831 4.740 -0.002 0.000 0.249 133 N C -0.626 174.989 175.510 0.175 0.000 1.033 133 N CA -0.105 53.008 53.050 0.106 0.000 0.944 133 N CB 0.881 39.410 38.487 0.071 0.000 1.113 133 N HN 0.774 nan 8.380 nan 0.000 0.502 134 W N 3.432 124.754 121.300 0.036 0.000 2.397 134 W HA -0.046 4.612 4.660 -0.002 0.000 0.327 134 W C 0.028 176.619 176.519 0.119 0.000 1.421 134 W CA 0.399 57.779 57.345 0.059 0.000 1.288 134 W CB -0.188 29.311 29.460 0.064 0.000 1.312 134 W HN 0.738 nan 8.180 nan 0.000 0.559 135 N N 2.341 120.821 118.700 -0.368 0.000 2.708 135 N HA -0.264 4.474 4.740 -0.002 0.000 0.251 135 N C 0.023 175.648 175.510 0.192 0.000 1.123 135 N CA 0.797 53.760 53.050 -0.145 0.000 0.739 135 N CB -1.120 37.209 38.487 -0.263 0.000 1.113 135 N HN 0.393 nan 8.380 nan 0.000 0.561 136 S N -0.085 115.757 115.700 0.235 0.000 2.579 136 S HA 0.424 4.893 4.470 -0.002 0.000 0.275 136 S C -2.198 172.649 174.600 0.412 0.000 1.345 136 S CA -1.115 57.241 58.200 0.260 0.000 1.031 136 S CB 1.156 64.469 63.200 0.187 0.000 0.892 136 S HN -0.050 nan 8.310 nan 0.000 0.529 137 P HA 0.219 nan 4.420 nan 0.000 0.272 137 P C -0.330 177.142 177.300 0.286 0.000 1.223 137 P CA -0.753 62.454 63.100 0.179 0.000 0.784 137 P CB 0.238 31.968 31.700 0.051 0.000 0.923 138 L N 2.439 123.769 121.223 0.179 0.000 2.499 138 L HA 0.092 4.431 4.340 -0.002 0.000 0.273 138 L C 0.790 177.755 176.870 0.158 0.000 1.195 138 L CA 0.109 55.053 54.840 0.173 0.000 0.882 138 L CB -0.321 41.769 42.059 0.051 0.000 1.133 138 L HN 0.326 nan 8.230 nan 0.000 0.483 139 R N 7.274 127.879 120.500 0.175 0.000 2.458 139 R HA 0.194 4.533 4.340 -0.002 0.000 0.303 139 R C -2.217 174.182 176.300 0.165 0.000 1.013 139 R CA -1.215 54.960 56.100 0.125 0.000 1.026 139 R CB 0.216 30.540 30.300 0.040 0.000 0.948 139 R HN 0.542 nan 8.270 nan 0.000 0.417 140 P HA 0.219 nan 4.420 nan 0.000 0.271 140 P C -0.352 176.955 177.300 0.011 0.000 1.218 140 P CA 0.017 63.141 63.100 0.040 0.000 0.780 140 P CB 1.439 33.147 31.700 0.012 0.000 0.901 141 G N 1.830 110.579 108.800 -0.085 0.000 2.323 141 G HA2 0.296 4.254 3.960 -0.002 0.000 0.291 141 G HA3 0.296 4.254 3.960 -0.002 0.000 0.291 141 G C -1.285 173.435 174.900 -0.301 0.000 1.278 141 G CA -0.778 44.225 45.100 -0.160 0.000 0.860 141 G HN 0.589 nan 8.290 nan 0.000 0.504 142 E N 0.758 120.774 120.200 -0.307 0.000 2.422 142 E HA 0.412 4.761 4.350 -0.002 0.000 0.260 142 E C -0.054 176.231 176.600 -0.524 0.000 1.108 142 E CA -0.238 55.983 56.400 -0.298 0.000 0.943 142 E CB 0.575 30.172 29.700 -0.172 0.000 0.961 142 E HN 0.493 nan 8.360 nan 0.000 0.443 143 K N 1.381 121.586 120.400 -0.325 0.000 2.524 143 K HA -0.031 4.288 4.320 -0.002 0.000 0.279 143 K C -0.794 175.635 176.600 -0.284 0.000 0.993 143 K CA 0.444 56.560 56.287 -0.284 0.000 1.030 143 K CB 0.063 32.495 32.500 -0.114 0.000 0.891 143 K HN 0.383 nan 8.250 nan 0.000 0.488 144 Y N 3.159 123.457 120.300 -0.003 0.000 2.334 144 Y HA 0.215 4.763 4.550 -0.002 0.000 0.328 144 Y C -1.821 174.074 175.900 -0.009 0.000 1.130 144 Y CA -2.893 55.198 58.100 -0.015 0.000 1.163 144 Y CB 0.518 38.992 38.460 0.023 0.000 1.207 144 Y HN 0.513 nan 8.280 nan 0.000 0.471 145 P HA 0.128 nan 4.420 nan 0.000 0.272 145 P C -1.077 176.384 177.300 0.268 0.000 1.230 145 P CA -0.203 62.947 63.100 0.083 0.000 0.788 145 P CB 1.386 33.002 31.700 -0.140 0.000 0.949 146 L N 2.487 123.912 121.223 0.337 0.000 2.385 146 L HA 0.489 4.828 4.340 -0.002 0.000 0.273 146 L C -1.192 175.913 176.870 0.392 0.000 0.990 146 L CA -0.743 54.306 54.840 0.349 0.000 0.821 146 L CB 2.087 44.281 42.059 0.224 0.000 1.279 146 L HN 0.055 nan 8.230 nan 0.000 0.412 147 V N 5.456 125.592 119.914 0.371 0.000 2.459 147 V HA 0.538 4.656 4.120 -0.002 0.000 0.295 147 V C -0.468 175.795 176.094 0.282 0.000 1.029 147 V CA -0.689 61.788 62.300 0.295 0.000 0.874 147 V CB 2.034 33.963 31.823 0.177 0.000 0.985 147 V HN 0.547 nan 8.190 nan 0.000 0.438 148 V N 5.509 125.597 119.914 0.291 0.000 2.394 148 V HA 0.437 4.556 4.120 -0.002 0.000 0.282 148 V C -0.558 175.616 176.094 0.133 0.000 1.031 148 V CA -0.417 62.022 62.300 0.231 0.000 0.881 148 V CB 1.339 33.332 31.823 0.284 0.000 0.982 148 V HN 0.698 nan 8.190 nan 0.000 0.451 149 F N 3.858 123.809 119.950 0.002 0.000 2.482 149 F HA 0.625 5.150 4.527 -0.003 0.000 0.331 149 F C 0.275 176.017 175.800 -0.097 0.000 1.115 149 F CA -0.091 57.872 58.000 -0.061 0.000 0.955 149 F CB 1.916 40.896 39.000 -0.033 0.000 1.136 149 F HN 0.443 nan 8.300 nan 0.000 0.452 150 S N 4.731 120.051 115.700 -0.633 0.000 2.449 150 S HA 0.386 4.855 4.470 -0.002 0.000 0.310 150 S C -0.738 173.592 174.600 -0.450 0.000 1.096 150 S CA -0.654 57.332 58.200 -0.356 0.000 1.095 150 S CB 0.017 63.071 63.200 -0.242 0.000 1.007 150 S HN 0.828 nan 8.310 nan 0.000 0.474 151 H N 2.463 121.506 119.070 -0.045 0.000 2.603 151 H HA 0.689 5.244 4.556 -0.002 0.000 0.370 151 H C 0.868 176.259 175.328 0.106 0.000 1.225 151 H CA -0.131 55.937 56.048 0.033 0.000 1.410 151 H CB -0.021 29.916 29.762 0.293 0.000 1.495 151 H HN 0.610 nan 8.280 nan 0.000 0.602 152 G N 0.139 109.215 108.800 0.459 0.000 2.588 152 G HA2 0.309 4.268 3.960 -0.002 0.000 0.281 152 G HA3 0.309 4.268 3.960 -0.002 0.000 0.281 152 G C -0.703 174.432 174.900 0.391 0.000 1.236 152 G CA -0.861 44.445 45.100 0.343 0.000 0.969 152 G HN 0.751 nan 8.290 nan 0.000 0.504 153 L N 0.402 121.804 121.223 0.298 0.000 2.499 153 L HA 0.427 4.765 4.340 -0.002 0.000 0.273 153 L C 1.488 178.243 176.870 -0.192 0.000 1.195 153 L CA 1.948 56.909 54.840 0.201 0.000 0.882 153 L CB 0.559 42.694 42.059 0.127 0.000 1.133 153 L HN 1.357 nan 8.230 nan 0.000 0.483 154 G N 2.590 111.144 108.800 -0.411 0.000 2.199 154 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.254 154 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.254 154 G C 0.390 175.010 174.900 -0.467 0.000 0.982 154 G CA 0.420 44.822 45.100 -1.163 0.000 0.632 154 G HN 1.189 nan 8.290 nan 0.000 0.529 155 A N -0.513 122.218 122.820 -0.148 0.000 2.717 155 A HA 1.114 5.432 4.320 -0.002 0.000 0.262 155 A C -0.002 177.393 177.584 -0.315 0.000 1.483 155 A CA 0.293 52.197 52.037 -0.222 0.000 0.889 155 A CB 0.667 19.694 19.000 0.046 0.000 1.604 155 A HN 1.719 nan 8.150 nan 0.000 0.523 156 F N -4.587 115.045 119.950 -0.531 0.000 3.194 156 F HA 0.468 4.994 4.527 -0.002 0.000 0.327 156 F C 0.904 176.450 175.800 -0.423 0.000 1.141 156 F CA -0.492 57.056 58.000 -0.752 0.000 0.862 156 F CB 0.869 39.620 39.000 -0.415 0.000 1.447 156 F HN 0.617 nan 8.300 nan 0.000 0.479 157 R N -0.602 119.849 120.500 -0.081 0.000 2.189 157 R HA -0.015 4.323 4.340 -0.002 0.000 0.223 157 R C 0.947 177.245 176.300 -0.003 0.000 1.092 157 R CA 1.956 58.037 56.100 -0.032 0.000 0.989 157 R CB -0.870 29.307 30.300 -0.205 0.000 0.876 157 R HN 0.875 nan 8.270 nan 0.000 0.457 158 T N -1.746 112.747 114.554 -0.102 0.000 3.107 158 T HA 0.224 4.572 4.350 -0.002 0.000 0.249 158 T C 1.558 176.178 174.700 -0.134 0.000 1.096 158 T CA -0.140 61.913 62.100 -0.078 0.000 1.012 158 T CB 0.083 68.861 68.868 -0.150 0.000 0.977 158 T HN 0.196 nan 8.240 nan 0.000 0.527 159 L N -0.190 120.838 121.223 -0.325 0.000 2.611 159 L HA 0.324 4.663 4.340 -0.002 0.000 0.229 159 L C 0.132 176.707 176.870 -0.492 0.000 1.137 159 L CA 0.184 54.752 54.840 -0.453 0.000 0.901 159 L CB -0.176 41.394 42.059 -0.816 0.000 1.098 159 L HN 0.313 nan 8.230 nan 0.000 0.456 160 Y N -1.852 118.400 120.300 -0.079 0.000 2.672 160 Y HA 0.082 4.630 4.550 -0.002 0.000 0.272 160 Y C 1.940 177.635 175.900 -0.341 0.000 1.055 160 Y CA -0.273 57.688 58.100 -0.232 0.000 1.151 160 Y CB 0.268 38.423 38.460 -0.507 0.000 1.190 160 Y HN 0.094 nan 8.280 nan 0.000 0.574 161 S N -0.748 114.889 115.700 -0.105 0.000 2.423 161 S HA -0.171 4.297 4.470 -0.002 0.000 0.231 161 S C 2.224 176.595 174.600 -0.383 0.000 1.014 161 S CA 0.883 58.901 58.200 -0.305 0.000 0.965 161 S CB -0.153 63.025 63.200 -0.037 0.000 0.785 161 S HN 0.426 nan 8.310 nan 0.000 0.495 162 A N 2.117 124.788 122.820 -0.249 0.000 1.908 162 A HA 0.059 4.377 4.320 -0.002 0.000 0.218 162 A C 2.198 179.634 177.584 -0.248 0.000 1.181 162 A CA 1.537 53.423 52.037 -0.252 0.000 0.627 162 A CB -0.799 18.137 19.000 -0.107 0.000 0.818 162 A HN 0.593 nan 8.150 nan 0.000 0.445 163 I N -0.596 119.835 120.570 -0.231 0.000 2.163 163 I HA -0.150 4.018 4.170 -0.002 0.000 0.240 163 I C 2.755 178.647 176.117 -0.375 0.000 1.081 163 I CA 1.109 62.256 61.300 -0.254 0.000 1.353 163 I CB -0.693 37.167 38.000 -0.234 0.000 1.054 163 I HN 0.386 nan 8.210 nan 0.000 0.407 164 G N 1.161 109.607 108.800 -0.590 0.000 2.418 164 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 164 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 164 G C 1.705 176.213 174.900 -0.652 0.000 1.158 164 G CA 0.710 45.360 45.100 -0.749 0.000 0.771 164 G HN 0.309 nan 8.290 nan 0.000 0.545 165 I N 0.530 120.686 120.570 -0.690 0.000 2.252 165 I HA -0.100 4.069 4.170 -0.002 0.000 0.245 165 I C 2.391 178.386 176.117 -0.204 0.000 1.102 165 I CA 1.362 62.430 61.300 -0.386 0.000 1.385 165 I CB -0.215 37.585 38.000 -0.333 0.000 1.064 165 I HN 0.130 nan 8.210 nan 0.000 0.414 166 D N 1.074 121.356 120.400 -0.197 0.000 2.097 166 D HA -0.176 4.463 4.640 -0.002 0.000 0.195 166 D C 2.267 178.608 176.300 0.068 0.000 0.989 166 D CA 1.350 55.308 54.000 -0.070 0.000 0.827 166 D CB -0.010 40.731 40.800 -0.098 0.000 0.966 166 D HN 0.179 nan 8.370 nan 0.000 0.456 167 L N 0.050 121.245 121.223 -0.046 0.000 2.012 167 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 167 L C 2.575 179.610 176.870 0.277 0.000 1.073 167 L CA 1.325 56.169 54.840 0.006 0.000 0.748 167 L CB -0.524 41.401 42.059 -0.223 0.000 0.891 167 L HN 0.082 nan 8.230 nan 0.000 0.431 168 A N -0.117 122.793 122.820 0.151 0.000 1.933 168 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 168 A C 2.497 180.201 177.584 0.200 0.000 1.175 168 A CA 1.895 54.039 52.037 0.178 0.000 0.628 168 A CB -0.758 18.288 19.000 0.076 0.000 0.814 168 A HN 0.531 nan 8.150 nan 0.000 0.444 169 S N -0.824 114.946 115.700 0.116 0.000 2.442 169 S HA -0.186 4.283 4.470 -0.002 0.000 0.236 169 S C 1.292 175.894 174.600 0.004 0.000 1.007 169 S CA 1.508 59.732 58.200 0.040 0.000 0.965 169 S CB -0.686 62.438 63.200 -0.126 0.000 0.773 169 S HN 0.715 nan 8.310 nan 0.000 0.504 170 H N 0.529 119.744 119.070 0.242 0.000 2.517 170 H HA 0.456 5.011 4.556 -0.003 0.000 0.282 170 H C 1.446 177.096 175.328 0.536 0.000 1.023 170 H CA 0.231 56.477 56.048 0.329 0.000 1.169 170 H CB 0.384 30.290 29.762 0.240 0.000 1.454 170 H HN 0.545 nan 8.280 nan 0.000 0.556 171 G N -0.265 108.919 108.800 0.639 0.000 2.134 171 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.209 171 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.209 171 G C -0.175 174.806 174.900 0.135 0.000 0.993 171 G CA -0.529 44.839 45.100 0.446 0.000 0.669 171 G HN 0.214 nan 8.290 nan 0.000 0.519 172 F N 0.217 120.295 119.950 0.214 0.000 2.377 172 F HA 0.688 5.213 4.527 -0.003 0.000 0.328 172 F C 1.171 177.012 175.800 0.069 0.000 1.094 172 F CA -0.887 57.216 58.000 0.171 0.000 1.093 172 F CB 1.011 40.120 39.000 0.181 0.000 1.214 172 F HN -0.064 nan 8.300 nan 0.000 0.518 173 I N 2.676 123.422 120.570 0.293 0.000 2.365 173 I HA 0.336 4.505 4.170 -0.002 0.000 0.291 173 I C -0.865 175.437 176.117 0.308 0.000 1.004 173 I CA -0.621 60.830 61.300 0.252 0.000 1.311 173 I CB 1.237 39.364 38.000 0.212 0.000 1.401 173 I HN 0.155 nan 8.210 nan 0.000 0.491 174 V N 5.704 125.790 119.914 0.287 0.000 2.487 174 V HA 0.584 4.703 4.120 -0.002 0.000 0.298 174 V C 0.025 176.269 176.094 0.251 0.000 1.028 174 V CA -0.640 61.830 62.300 0.283 0.000 0.860 174 V CB 1.665 33.656 31.823 0.281 0.000 0.991 174 V HN 0.812 nan 8.190 nan 0.000 0.427 175 A N 3.929 126.879 122.820 0.217 0.000 2.277 175 A HA 0.822 5.140 4.320 -0.002 0.000 0.318 175 A C 0.259 177.945 177.584 0.170 0.000 1.339 175 A CA -0.310 51.817 52.037 0.150 0.000 0.875 175 A CB 0.677 19.758 19.000 0.136 0.000 1.158 175 A HN 1.252 nan 8.150 nan 0.000 0.514 176 A N 3.332 126.237 122.820 0.142 0.000 2.316 176 A HA 0.557 4.876 4.320 -0.002 0.000 0.311 176 A C 0.167 177.785 177.584 0.056 0.000 1.339 176 A CA -0.282 51.869 52.037 0.190 0.000 0.960 176 A CB -0.141 18.997 19.000 0.230 0.000 1.152 176 A HN 0.811 nan 8.150 nan 0.000 0.547 177 V N 2.381 122.303 119.914 0.012 0.000 2.811 177 V HA 0.117 4.235 4.120 -0.002 0.000 0.302 177 V C 0.653 176.641 176.094 -0.176 0.000 1.063 177 V CA -0.045 62.169 62.300 -0.143 0.000 1.088 177 V CB 1.238 32.905 31.823 -0.260 0.000 0.982 177 V HN 0.939 nan 8.190 nan 0.000 0.485 178 E N 2.852 122.933 120.200 -0.198 0.000 2.133 178 E HA 0.287 4.636 4.350 -0.002 0.000 0.274 178 E C -0.696 175.894 176.600 -0.017 0.000 0.930 178 E CA -0.666 55.694 56.400 -0.066 0.000 0.770 178 E CB 0.564 30.119 29.700 -0.242 0.000 1.104 178 E HN 0.739 nan 8.360 nan 0.000 0.403 179 H N 3.367 122.636 119.070 0.331 0.000 2.562 179 H HA 0.212 4.766 4.556 -0.003 0.000 0.352 179 H C 0.200 175.597 175.328 0.115 0.000 1.125 179 H CA -0.214 55.894 56.048 0.101 0.000 1.379 179 H CB 1.307 31.002 29.762 -0.112 0.000 1.464 179 H HN 0.403 nan 8.280 nan 0.000 0.563 180 R N 1.181 121.776 120.500 0.159 0.000 2.586 180 R HA 0.027 4.366 4.340 -0.002 0.000 0.336 180 R C 0.368 176.687 176.300 0.031 0.000 1.060 180 R CA -0.129 56.009 56.100 0.064 0.000 1.079 180 R CB -0.031 30.249 30.300 -0.034 0.000 1.317 180 R HN 0.613 nan 8.270 nan 0.000 0.568 181 D N -0.277 120.151 120.400 0.047 0.000 2.328 181 D HA -0.024 4.614 4.640 -0.002 0.000 0.221 181 D C -0.056 176.280 176.300 0.059 0.000 1.072 181 D CA -0.210 53.794 54.000 0.006 0.000 0.850 181 D CB 0.119 40.865 40.800 -0.090 0.000 0.922 181 D HN 0.046 nan 8.370 nan 0.000 0.516 182 R N -0.574 119.988 120.500 0.102 0.000 3.878 182 R HA -0.171 4.167 4.340 -0.002 0.000 0.330 182 R C 1.052 177.463 176.300 0.184 0.000 1.186 182 R CA 0.977 57.165 56.100 0.147 0.000 0.885 182 R CB -2.798 27.585 30.300 0.138 0.000 1.377 182 R HN 0.437 nan 8.270 nan 0.000 0.523 183 S N -0.914 114.894 115.700 0.179 0.000 2.503 183 S HA 0.297 4.766 4.470 -0.002 0.000 0.217 183 S C 1.031 175.787 174.600 0.259 0.000 0.999 183 S CA 0.141 58.480 58.200 0.231 0.000 0.914 183 S CB 0.530 63.803 63.200 0.123 0.000 0.782 183 S HN 0.490 nan 8.310 nan 0.000 0.520 184 A N 2.163 125.170 122.820 0.311 0.000 2.407 184 A HA 0.570 4.888 4.320 -0.002 0.000 0.248 184 A C 1.557 179.273 177.584 0.220 0.000 1.082 184 A CA 0.093 52.300 52.037 0.284 0.000 0.785 184 A CB 0.268 19.439 19.000 0.286 0.000 1.020 184 A HN 0.570 nan 8.150 nan 0.000 0.489 185 S N 1.264 117.086 115.700 0.204 0.000 2.370 185 S HA 0.173 4.641 4.470 -0.002 0.000 0.226 185 S C 0.827 175.635 174.600 0.346 0.000 1.033 185 S CA 1.109 59.460 58.200 0.253 0.000 1.011 185 S CB -0.459 62.910 63.200 0.282 0.000 0.852 185 S HN 2.052 nan 8.310 nan 0.000 0.457 186 A N -0.730 122.267 122.820 0.296 0.000 2.594 186 A HA 0.760 5.079 4.320 -0.002 0.000 0.295 186 A C -0.473 177.251 177.584 0.233 0.000 1.071 186 A CA -0.264 51.866 52.037 0.155 0.000 0.685 186 A CB 1.677 20.653 19.000 -0.040 0.000 1.285 186 A HN 0.264 nan 8.150 nan 0.000 0.405 187 T N -0.473 114.182 114.554 0.168 0.000 2.792 187 T HA 0.734 5.082 4.350 -0.002 0.000 0.303 187 T C -1.781 172.811 174.700 -0.179 0.000 1.310 187 T CA -0.209 61.978 62.100 0.145 0.000 1.007 187 T CB 1.225 70.200 68.868 0.178 0.000 1.335 187 T HN 1.529 nan 8.240 nan 0.000 0.504 188 Y N 0.517 120.477 120.300 -0.567 0.000 2.609 188 Y HA 0.857 5.406 4.550 -0.002 0.000 0.342 188 Y C -1.160 174.367 175.900 -0.623 0.000 1.058 188 Y CA -1.395 56.099 58.100 -1.010 0.000 1.055 188 Y CB 1.108 38.312 38.460 -2.094 0.000 1.292 188 Y HN 0.918 nan 8.280 nan 0.000 0.476 189 Y N -1.214 118.640 120.300 -0.744 0.000 2.853 189 Y HA 0.817 5.365 4.550 -0.002 0.000 0.326 189 Y C -2.274 173.174 175.900 -0.753 0.000 1.384 189 Y CA -2.313 55.383 58.100 -0.673 0.000 1.077 189 Y CB 1.155 39.408 38.460 -0.345 0.000 1.395 189 Y HN 0.547 nan 8.280 nan 0.000 0.451 190 F N 0.383 120.343 119.950 0.018 0.000 2.631 190 F HA 0.589 5.114 4.527 -0.003 0.000 0.328 190 F C 0.868 176.789 175.800 0.202 0.000 1.067 190 F CA -1.115 56.884 58.000 -0.001 0.000 0.969 190 F CB 1.756 40.778 39.000 0.036 0.000 1.332 190 F HN 0.336 nan 8.300 nan 0.000 0.490 191 K N 0.256 120.833 120.400 0.296 0.000 2.211 191 K HA 0.132 4.450 4.320 -0.002 0.000 0.201 191 K C -0.475 176.264 176.600 0.232 0.000 1.052 191 K CA 0.852 57.281 56.287 0.238 0.000 0.973 191 K CB -0.328 32.246 32.500 0.123 0.000 0.766 191 K HN 0.882 nan 8.250 nan 0.000 0.466 192 D N -2.766 117.641 120.400 0.012 0.000 2.768 192 D HA 0.055 4.693 4.640 -0.002 0.000 0.327 192 D C 0.570 176.376 176.300 -0.823 0.000 1.302 192 D CA -0.707 53.119 54.000 -0.290 0.000 0.897 192 D CB 0.554 41.305 40.800 -0.081 0.000 1.420 192 D HN -0.274 nan 8.370 nan 0.000 0.494 193 Q N -0.258 119.162 119.800 -0.634 0.000 2.124 193 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 193 Q C 1.779 177.587 176.000 -0.320 0.000 0.977 193 Q CA 2.162 57.693 55.803 -0.454 0.000 0.850 193 Q CB -0.239 28.389 28.738 -0.184 0.000 0.901 193 Q HN 0.447 nan 8.270 nan 0.000 0.429 194 S N -1.104 114.459 115.700 -0.228 0.000 2.371 194 S HA -0.034 4.435 4.470 -0.002 0.000 0.224 194 S C 1.870 176.360 174.600 -0.183 0.000 1.029 194 S CA 0.889 58.992 58.200 -0.161 0.000 0.978 194 S CB -0.342 62.800 63.200 -0.096 0.000 0.833 194 S HN 0.534 nan 8.310 nan 0.000 0.466 195 A N 1.172 123.880 122.820 -0.187 0.000 2.019 195 A HA 0.174 4.493 4.320 -0.002 0.000 0.219 195 A C 2.336 179.683 177.584 -0.394 0.000 1.164 195 A CA 1.782 53.735 52.037 -0.140 0.000 0.644 195 A CB -1.108 17.899 19.000 0.012 0.000 0.805 195 A HN 0.691 nan 8.150 nan 0.000 0.449 196 A N 0.907 123.317 122.820 -0.683 0.000 1.855 196 A HA -0.158 4.160 4.320 -0.002 0.000 0.215 196 A C 2.000 179.237 177.584 -0.578 0.000 1.191 196 A CA 1.538 52.910 52.037 -1.108 0.000 0.613 196 A CB -0.606 17.917 19.000 -0.794 0.000 0.829 196 A HN 0.719 nan 8.150 nan 0.000 0.442 197 E N -0.173 119.829 120.200 -0.330 0.000 2.150 197 E HA -0.135 4.213 4.350 -0.002 0.000 0.193 197 E C 1.929 178.448 176.600 -0.135 0.000 0.985 197 E CA 1.230 57.520 56.400 -0.183 0.000 0.814 197 E CB -0.386 29.240 29.700 -0.124 0.000 0.752 197 E HN 0.650 nan 8.360 nan 0.000 0.466 198 I N 0.848 121.332 120.570 -0.143 0.000 2.277 198 I HA -0.033 4.136 4.170 -0.002 0.000 0.243 198 I C 1.472 177.563 176.117 -0.044 0.000 1.094 198 I CA 1.209 62.465 61.300 -0.074 0.000 1.393 198 I CB -0.201 37.767 38.000 -0.053 0.000 1.078 198 I HN 0.406 nan 8.210 nan 0.000 0.417 199 G N 1.661 110.420 108.800 -0.068 0.000 2.164 199 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.212 199 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.212 199 G C -0.096 174.939 174.900 0.226 0.000 1.031 199 G CA 0.077 45.239 45.100 0.104 0.000 0.730 199 G HN 0.378 nan 8.290 nan 0.000 0.501 200 D N 1.169 121.691 120.400 0.204 0.000 2.435 200 D HA 0.322 4.961 4.640 -0.002 0.000 0.230 200 D C 0.872 177.253 176.300 0.134 0.000 1.215 200 D CA 0.022 54.108 54.000 0.142 0.000 0.947 200 D CB 0.054 40.905 40.800 0.085 0.000 1.048 200 D HN 0.406 nan 8.370 nan 0.000 0.512 201 K N 1.695 122.066 120.400 -0.048 0.000 2.350 201 K HA 0.239 4.558 4.320 -0.002 0.000 0.279 201 K C -0.062 176.260 176.600 -0.463 0.000 1.027 201 K CA -0.227 55.764 56.287 -0.494 0.000 0.969 201 K CB 0.928 33.008 32.500 -0.700 0.000 0.954 201 K HN 0.200 nan 8.250 nan 0.000 0.474 202 S N 2.129 117.372 115.700 -0.761 0.000 2.437 202 S HA 0.289 4.757 4.470 -0.002 0.000 0.305 202 S C -1.090 173.038 174.600 -0.786 0.000 1.109 202 S CA -0.795 57.001 58.200 -0.674 0.000 1.099 202 S CB 0.340 62.978 63.200 -0.936 0.000 1.004 202 S HN 0.346 nan 8.310 nan 0.000 0.475 203 W N 3.050 124.157 121.300 -0.322 0.000 2.438 203 W HA 0.636 5.294 4.660 -0.002 0.000 0.324 203 W C -0.413 175.930 176.519 -0.293 0.000 1.119 203 W CA -0.609 56.521 57.345 -0.358 0.000 1.221 203 W CB 0.823 30.016 29.460 -0.445 0.000 1.253 203 W HN 0.363 nan 8.180 nan 0.000 0.555 204 L N 4.286 125.454 121.223 -0.092 0.000 2.372 204 L HA 0.503 4.841 4.340 -0.002 0.000 0.274 204 L C -1.540 175.267 176.870 -0.105 0.000 0.988 204 L CA -0.930 53.922 54.840 0.021 0.000 0.833 204 L CB 0.370 42.527 42.059 0.164 0.000 1.236 204 L HN 0.339 nan 8.230 nan 0.000 0.410 205 Y N 3.606 124.045 120.300 0.231 0.000 2.453 205 Y HA 0.465 5.014 4.550 -0.002 0.000 0.326 205 Y C 0.109 176.121 175.900 0.187 0.000 1.186 205 Y CA -0.770 57.455 58.100 0.208 0.000 1.200 205 Y CB 1.413 39.986 38.460 0.188 0.000 1.247 205 Y HN 0.549 nan 8.280 nan 0.000 0.482 206 L N 3.214 124.656 121.223 0.364 0.000 2.615 206 L HA -0.031 4.308 4.340 -0.002 0.000 0.284 206 L C 0.422 177.442 176.870 0.250 0.000 1.237 206 L CA 0.360 55.367 54.840 0.277 0.000 0.905 206 L CB 0.222 42.446 42.059 0.275 0.000 1.149 206 L HN 0.657 nan 8.230 nan 0.000 0.499 207 R N 3.740 124.366 120.500 0.209 0.000 2.234 207 R HA 0.252 4.591 4.340 -0.002 0.000 0.324 207 R C -0.529 175.868 176.300 0.162 0.000 1.054 207 R CA -0.230 55.973 56.100 0.172 0.000 0.912 207 R CB 0.526 30.915 30.300 0.148 0.000 1.030 207 R HN 0.808 nan 8.270 nan 0.000 0.455 208 T N 2.784 117.421 114.554 0.138 0.000 2.889 208 T HA 0.367 4.716 4.350 -0.002 0.000 0.291 208 T C 0.329 175.081 174.700 0.088 0.000 0.995 208 T CA -0.747 61.421 62.100 0.114 0.000 1.092 208 T CB 0.986 69.909 68.868 0.092 0.000 0.954 208 T HN 0.371 nan 8.240 nan 0.000 0.506 209 L N 2.045 123.312 121.223 0.073 0.000 2.334 209 L HA 0.519 4.857 4.340 -0.002 0.000 0.276 209 L C 0.550 177.446 176.870 0.043 0.000 1.014 209 L CA -1.287 53.588 54.840 0.058 0.000 0.815 209 L CB 1.899 43.993 42.059 0.058 0.000 1.268 209 L HN 0.644 nan 8.230 nan 0.000 0.428 210 K N 1.097 121.525 120.400 0.046 0.000 2.168 210 K HA 0.115 4.434 4.320 -0.002 0.000 0.258 210 K C 0.822 177.450 176.600 0.046 0.000 1.010 210 K CA -0.595 55.718 56.287 0.043 0.000 0.929 210 K CB 0.850 33.381 32.500 0.052 0.000 0.998 210 K HN 0.510 nan 8.250 nan 0.000 0.479 211 Q N 1.570 121.394 119.800 0.040 0.000 2.112 211 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 211 Q C 1.690 177.740 176.000 0.084 0.000 0.987 211 Q CA 1.732 57.563 55.803 0.047 0.000 0.858 211 Q CB -0.015 28.744 28.738 0.036 0.000 0.905 211 Q HN 0.680 nan 8.270 nan 0.000 0.420 212 E N 0.651 120.906 120.200 0.092 0.000 2.347 212 E HA -0.166 4.182 4.350 -0.002 0.000 0.196 212 E C 1.107 177.819 176.600 0.186 0.000 1.008 212 E CA 0.864 57.342 56.400 0.130 0.000 0.852 212 E CB -0.068 29.700 29.700 0.112 0.000 0.783 212 E HN 0.482 nan 8.360 nan 0.000 0.505 213 E N 0.654 120.925 120.200 0.119 0.000 2.170 213 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 213 E C 1.901 178.462 176.600 -0.065 0.000 0.981 213 E CA 0.302 56.700 56.400 -0.003 0.000 0.830 213 E CB 0.125 29.819 29.700 -0.010 0.000 0.775 213 E HN 0.226 nan 8.360 nan 0.000 0.470 214 E N 0.422 120.665 120.200 0.071 0.000 2.097 214 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 214 E C 2.262 179.045 176.600 0.305 0.000 1.000 214 E CA 1.886 58.387 56.400 0.168 0.000 0.804 214 E CB -0.468 29.307 29.700 0.125 0.000 0.740 214 E HN 0.382 nan 8.360 nan 0.000 0.454 215 T N -1.744 112.973 114.554 0.272 0.000 3.098 215 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 215 T C 1.368 176.178 174.700 0.184 0.000 1.145 215 T CA 1.604 63.843 62.100 0.232 0.000 1.092 215 T CB -0.353 68.637 68.868 0.204 0.000 0.908 215 T HN 0.524 nan 8.240 nan 0.000 0.526 216 H N -1.744 117.377 119.070 0.085 0.000 3.329 216 H HA 0.472 5.027 4.556 -0.002 0.000 0.234 216 H C 1.769 177.139 175.328 0.071 0.000 0.957 216 H CA -0.405 55.672 56.048 0.047 0.000 1.066 216 H CB -0.185 29.598 29.762 0.036 0.000 1.435 216 H HN 0.239 nan 8.280 nan 0.000 0.513 217 I N 1.145 121.485 120.570 -0.384 0.000 2.353 217 I HA -0.112 4.057 4.170 -0.002 0.000 0.248 217 I C 1.935 178.081 176.117 0.047 0.000 1.119 217 I CA 0.717 61.910 61.300 -0.178 0.000 1.417 217 I CB -0.192 37.682 38.000 -0.210 0.000 1.078 217 I HN 0.185 nan 8.210 nan 0.000 0.421 218 R N 0.841 121.409 120.500 0.113 0.000 2.096 218 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 218 R C 1.877 178.263 176.300 0.143 0.000 1.127 218 R CA 1.113 57.337 56.100 0.207 0.000 0.968 218 R CB -1.442 28.987 30.300 0.214 0.000 0.861 218 R HN 0.517 nan 8.270 nan 0.000 0.440 219 N N 1.274 119.998 118.700 0.039 0.000 2.142 219 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 219 N C 1.319 176.842 175.510 0.022 0.000 1.023 219 N CA 1.049 54.097 53.050 -0.003 0.000 0.852 219 N CB 0.177 38.638 38.487 -0.043 0.000 0.998 219 N HN 0.355 nan 8.380 nan 0.000 0.424 220 E N 0.498 120.724 120.200 0.044 0.000 2.085 220 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 220 E C 2.156 178.767 176.600 0.019 0.000 0.994 220 E CA 1.150 57.572 56.400 0.036 0.000 0.801 220 E CB -0.050 29.685 29.700 0.058 0.000 0.743 220 E HN 0.492 nan 8.360 nan 0.000 0.453 221 Q N 0.246 120.081 119.800 0.059 0.000 2.050 221 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 221 Q C 2.417 178.349 176.000 -0.112 0.000 0.980 221 Q CA 1.186 56.995 55.803 0.010 0.000 0.840 221 Q CB -0.181 28.662 28.738 0.175 0.000 0.898 221 Q HN 0.155 nan 8.270 nan 0.000 0.424 222 V N 0.959 120.881 119.914 0.013 0.000 2.490 222 V HA -0.283 3.835 4.120 -0.002 0.000 0.250 222 V C 2.088 178.106 176.094 -0.126 0.000 1.061 222 V CA 1.715 63.972 62.300 -0.071 0.000 1.064 222 V CB -0.243 31.614 31.823 0.056 0.000 0.670 222 V HN 0.291 nan 8.190 nan 0.000 0.461 223 R N -0.684 119.767 120.500 -0.081 0.000 2.075 223 R HA -0.186 4.153 4.340 -0.002 0.000 0.232 223 R C 2.389 178.638 176.300 -0.085 0.000 1.126 223 R CA 1.836 57.890 56.100 -0.076 0.000 0.963 223 R CB -0.371 29.900 30.300 -0.048 0.000 0.858 223 R HN 0.637 nan 8.270 nan 0.000 0.435 224 Q N 0.927 120.672 119.800 -0.092 0.000 2.084 224 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 224 Q C 1.992 177.918 176.000 -0.124 0.000 0.978 224 Q CA 1.535 57.284 55.803 -0.089 0.000 0.844 224 Q CB 0.104 28.794 28.738 -0.080 0.000 0.898 224 Q HN 0.243 nan 8.270 nan 0.000 0.426 225 R N -0.160 120.182 120.500 -0.263 0.000 2.081 225 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 225 R C 2.363 178.558 176.300 -0.174 0.000 1.131 225 R CA 1.300 57.152 56.100 -0.413 0.000 0.960 225 R CB -0.426 29.360 30.300 -0.858 0.000 0.856 225 R HN 0.327 nan 8.270 nan 0.000 0.436 226 A N 1.406 124.131 122.820 -0.159 0.000 1.902 226 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 226 A C 2.063 179.631 177.584 -0.027 0.000 1.181 226 A CA 1.617 53.594 52.037 -0.100 0.000 0.623 226 A CB -0.417 18.524 19.000 -0.099 0.000 0.818 226 A HN 0.263 nan 8.150 nan 0.000 0.443 227 K N -0.103 120.282 120.400 -0.024 0.000 2.063 227 K HA -0.212 4.106 4.320 -0.002 0.000 0.208 227 K C 1.870 178.492 176.600 0.035 0.000 1.048 227 K CA 1.829 58.121 56.287 0.008 0.000 0.928 227 K CB -0.207 32.288 32.500 -0.008 0.000 0.713 227 K HN 0.626 nan 8.250 nan 0.000 0.442 228 E N -0.159 120.066 120.200 0.042 0.000 2.110 228 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 228 E C 2.160 178.814 176.600 0.090 0.000 0.988 228 E CA 1.286 57.733 56.400 0.078 0.000 0.804 228 E CB -0.059 29.730 29.700 0.149 0.000 0.745 228 E HN 0.409 nan 8.360 nan 0.000 0.458 229 C N 0.147 119.502 119.300 0.092 0.000 2.446 229 C HA -0.062 4.397 4.460 -0.002 0.000 0.277 229 C C 2.939 178.067 174.990 0.229 0.000 1.275 229 C CA 0.686 59.764 59.018 0.100 0.000 1.727 229 C CB -0.654 27.060 27.740 -0.043 0.000 2.010 229 C HN 0.387 nan 8.230 nan 0.000 0.486 230 S N -0.050 115.779 115.700 0.214 0.000 2.383 230 S HA -0.229 4.240 4.470 -0.002 0.000 0.227 230 S C 1.893 176.579 174.600 0.144 0.000 1.026 230 S CA 1.288 59.638 58.200 0.249 0.000 0.981 230 S CB -0.440 62.866 63.200 0.177 0.000 0.818 230 S HN 0.731 nan 8.310 nan 0.000 0.472 231 Q N 0.852 120.715 119.800 0.105 0.000 2.119 231 Q HA -0.060 4.279 4.340 -0.002 0.000 0.201 231 Q C 2.216 178.271 176.000 0.090 0.000 0.972 231 Q CA 1.226 57.076 55.803 0.078 0.000 0.847 231 Q CB -0.307 28.464 28.738 0.054 0.000 0.903 231 Q HN 0.550 nan 8.270 nan 0.000 0.433 232 A N 0.825 123.708 122.820 0.105 0.000 1.902 232 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 232 A C 1.973 179.624 177.584 0.111 0.000 1.181 232 A CA 1.356 53.458 52.037 0.109 0.000 0.623 232 A CB -0.760 18.304 19.000 0.106 0.000 0.818 232 A HN 0.488 nan 8.150 nan 0.000 0.443 233 L N 0.022 121.327 121.223 0.136 0.000 2.017 233 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 233 L C 2.486 179.371 176.870 0.024 0.000 1.073 233 L CA 2.642 57.526 54.840 0.074 0.000 0.745 233 L CB -0.794 41.259 42.059 -0.009 0.000 0.894 233 L HN 0.284 nan 8.230 nan 0.000 0.432 234 S N -0.439 115.282 115.700 0.035 0.000 2.382 234 S HA -0.162 4.306 4.470 -0.002 0.000 0.228 234 S C 1.804 176.418 174.600 0.022 0.000 1.027 234 S CA 1.466 59.682 58.200 0.026 0.000 0.991 234 S CB -0.585 62.641 63.200 0.042 0.000 0.823 234 S HN 0.471 nan 8.310 nan 0.000 0.469 235 L N 1.987 123.240 121.223 0.050 0.000 2.017 235 L HA -0.039 4.299 4.340 -0.002 0.000 0.208 235 L C 1.849 178.720 176.870 0.001 0.000 1.073 235 L CA 1.683 56.555 54.840 0.053 0.000 0.745 235 L CB -0.678 41.448 42.059 0.113 0.000 0.894 235 L HN 0.183 nan 8.230 nan 0.000 0.432 236 I N -0.485 120.096 120.570 0.019 0.000 2.286 236 I HA -0.271 3.897 4.170 -0.002 0.000 0.248 236 I C 2.540 178.637 176.117 -0.034 0.000 1.115 236 I CA 1.340 62.645 61.300 0.007 0.000 1.392 236 I CB -1.149 36.878 38.000 0.046 0.000 1.065 236 I HN 0.321 nan 8.210 nan 0.000 0.418 237 L N -0.017 121.182 121.223 -0.040 0.000 2.141 237 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 237 L C 2.167 178.899 176.870 -0.231 0.000 1.094 237 L CA 0.989 55.792 54.840 -0.062 0.000 0.763 237 L CB -0.614 41.438 42.059 -0.011 0.000 0.908 237 L HN 0.178 nan 8.230 nan 0.000 0.437 238 D N 0.578 120.805 120.400 -0.290 0.000 2.097 238 D HA -0.162 4.476 4.640 -0.002 0.000 0.195 238 D C 2.277 178.269 176.300 -0.514 0.000 0.989 238 D CA 1.326 54.971 54.000 -0.592 0.000 0.827 238 D CB -0.081 40.566 40.800 -0.255 0.000 0.966 238 D HN 0.279 nan 8.370 nan 0.000 0.456 239 I N 0.717 121.136 120.570 -0.252 0.000 2.226 239 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 239 I C 2.131 178.168 176.117 -0.134 0.000 1.100 239 I CA 1.262 62.462 61.300 -0.167 0.000 1.374 239 I CB -0.224 37.719 38.000 -0.094 0.000 1.057 239 I HN -0.049 nan 8.210 nan 0.000 0.413 240 D N 0.702 121.035 120.400 -0.111 0.000 2.133 240 D HA -0.292 4.346 4.640 -0.002 0.000 0.195 240 D C 2.081 178.377 176.300 -0.008 0.000 0.997 240 D CA 1.512 55.486 54.000 -0.044 0.000 0.840 240 D CB -0.115 40.680 40.800 -0.009 0.000 0.947 240 D HN 0.599 nan 8.370 nan 0.000 0.452 241 H N -2.116 116.946 119.070 -0.014 0.000 2.536 241 H HA 0.285 4.839 4.556 -0.003 0.000 0.276 241 H C 1.083 176.397 175.328 -0.023 0.000 1.019 241 H CA 0.469 56.507 56.048 -0.017 0.000 1.159 241 H CB 0.183 29.937 29.762 -0.014 0.000 1.373 241 H HN 0.259 nan 8.280 nan 0.000 0.584 242 G N 1.430 110.248 108.800 0.029 0.000 2.130 242 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 242 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 242 G C 0.006 174.915 174.900 0.015 0.000 0.999 242 G CA 0.060 45.174 45.100 0.023 0.000 0.686 242 G HN 0.516 nan 8.290 nan 0.000 0.515 243 K N 1.066 121.434 120.400 -0.053 0.000 2.339 243 K HA 0.395 4.713 4.320 -0.002 0.000 0.286 243 K C -2.102 174.437 176.600 -0.101 0.000 1.050 243 K CA -1.520 54.739 56.287 -0.047 0.000 0.956 243 K CB 0.675 33.125 32.500 -0.083 0.000 0.990 243 K HN 0.048 nan 8.250 nan 0.000 0.475 244 P HA 0.040 nan 4.420 nan 0.000 0.268 244 P C -1.195 175.976 177.300 -0.215 0.000 1.204 244 P CA -0.356 62.672 63.100 -0.120 0.000 0.768 244 P CB 0.854 32.507 31.700 -0.079 0.000 0.842 245 V N 3.462 123.200 119.914 -0.293 0.000 2.760 245 V HA 0.354 4.473 4.120 -0.002 0.000 0.309 245 V C -0.163 175.680 176.094 -0.419 0.000 1.077 245 V CA -0.708 61.249 62.300 -0.571 0.000 0.910 245 V CB 2.285 33.754 31.823 -0.590 0.000 1.008 245 V HN 0.332 nan 8.190 nan 0.000 0.424 246 K N 3.852 123.978 120.400 -0.457 0.000 2.299 246 K HA 0.347 4.665 4.320 -0.002 0.000 0.268 246 K C 0.042 176.646 176.600 0.008 0.000 1.075 246 K CA -0.212 55.998 56.287 -0.129 0.000 0.936 246 K CB 0.309 32.815 32.500 0.009 0.000 1.228 246 K HN 0.625 nan 8.250 nan 0.000 0.454 247 N N 3.168 121.873 118.700 0.009 0.000 2.411 247 N HA -0.053 4.685 4.740 -0.002 0.000 0.261 247 N C 0.466 176.045 175.510 0.116 0.000 1.248 247 N CA 0.439 53.547 53.050 0.097 0.000 0.885 247 N CB 1.149 39.681 38.487 0.075 0.000 1.062 247 N HN 0.678 nan 8.380 nan 0.000 0.471 248 A N 4.768 127.682 122.820 0.157 0.000 2.119 248 A HA 0.054 4.373 4.320 -0.002 0.000 0.217 248 A C 0.895 178.486 177.584 0.012 0.000 1.153 248 A CA 0.599 52.674 52.037 0.064 0.000 0.692 248 A CB -0.142 18.924 19.000 0.110 0.000 0.799 248 A HN 0.656 nan 8.150 nan 0.000 0.458 249 L N 0.877 122.160 121.223 0.100 0.000 2.307 249 L HA 0.310 4.649 4.340 -0.002 0.000 0.282 249 L C -0.975 175.958 176.870 0.105 0.000 1.051 249 L CA -0.822 54.101 54.840 0.137 0.000 0.804 249 L CB 1.144 43.336 42.059 0.222 0.000 1.197 249 L HN 0.085 nan 8.230 nan 0.000 0.431 250 D N 5.284 125.741 120.400 0.096 0.000 2.380 250 D HA 0.532 5.171 4.640 -0.002 0.000 0.230 250 D C -0.375 175.995 176.300 0.117 0.000 1.154 250 D CA 0.148 54.195 54.000 0.079 0.000 0.859 250 D CB 1.619 42.450 40.800 0.052 0.000 1.045 250 D HN 0.264 nan 8.370 nan 0.000 0.495 251 L N 1.753 123.037 121.223 0.102 0.000 2.424 251 L HA 0.239 4.578 4.340 -0.002 0.000 0.258 251 L C 1.131 178.038 176.870 0.062 0.000 0.995 251 L CA -0.921 53.983 54.840 0.105 0.000 0.821 251 L CB 2.221 44.334 42.059 0.089 0.000 1.383 251 L HN -0.041 nan 8.230 nan 0.000 0.410 252 K N 0.951 121.380 120.400 0.048 0.000 2.147 252 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 252 K C 0.278 176.889 176.600 0.019 0.000 1.049 252 K CA 0.961 57.267 56.287 0.031 0.000 0.936 252 K CB -0.192 32.330 32.500 0.037 0.000 0.722 252 K HN 0.328 nan 8.250 nan 0.000 0.446 253 F N 2.045 121.912 119.950 -0.139 0.000 2.533 253 F HA -0.018 4.508 4.527 -0.003 0.000 0.378 253 F C 0.236 175.963 175.800 -0.121 0.000 1.070 253 F CA -0.789 57.121 58.000 -0.149 0.000 1.172 253 F CB 0.209 39.084 39.000 -0.209 0.000 1.085 253 F HN -0.049 nan 8.300 nan 0.000 0.552 254 D N 7.126 127.219 120.400 -0.512 0.000 2.336 254 D HA 0.036 4.674 4.640 -0.002 0.000 0.249 254 D C 1.102 177.120 176.300 -0.469 0.000 1.213 254 D CA -0.182 53.590 54.000 -0.380 0.000 0.870 254 D CB 0.728 41.333 40.800 -0.325 0.000 1.076 254 D HN 0.491 nan 8.370 nan 0.000 0.483 255 M N 2.469 121.972 119.600 -0.161 0.000 2.446 255 M HA -0.106 4.373 4.480 -0.002 0.000 0.263 255 M C 1.296 177.527 176.300 -0.116 0.000 1.066 255 M CA 0.950 56.221 55.300 -0.048 0.000 1.087 255 M CB -0.495 32.107 32.600 0.003 0.000 1.406 255 M HN 0.543 nan 8.290 nan 0.000 0.459 256 E N 0.086 120.190 120.200 -0.161 0.000 2.333 256 E HA -0.191 4.157 4.350 -0.002 0.000 0.198 256 E C 1.843 178.357 176.600 -0.145 0.000 1.007 256 E CA 0.584 56.904 56.400 -0.134 0.000 0.845 256 E CB -0.135 29.492 29.700 -0.122 0.000 0.766 256 E HN 0.633 nan 8.360 nan 0.000 0.507 257 Q N 0.130 119.793 119.800 -0.228 0.000 2.226 257 Q HA -0.116 4.222 4.340 -0.002 0.000 0.204 257 Q C 1.893 177.834 176.000 -0.099 0.000 0.975 257 Q CA 0.814 56.490 55.803 -0.210 0.000 0.866 257 Q CB 0.012 28.516 28.738 -0.390 0.000 0.915 257 Q HN 0.342 nan 8.270 nan 0.000 0.440 258 L N 0.606 121.792 121.223 -0.061 0.000 2.554 258 L HA 0.025 4.364 4.340 -0.002 0.000 0.226 258 L C 1.034 177.898 176.870 -0.009 0.000 1.137 258 L CA 0.016 54.857 54.840 0.001 0.000 0.863 258 L CB -0.140 41.938 42.059 0.030 0.000 0.985 258 L HN 0.043 nan 8.230 nan 0.000 0.451 259 K N 1.611 121.990 120.400 -0.035 0.000 2.491 259 K HA -0.142 4.176 4.320 -0.002 0.000 0.279 259 K C -0.170 176.420 176.600 -0.016 0.000 1.026 259 K CA 0.558 56.829 56.287 -0.027 0.000 1.070 259 K CB 0.299 32.778 32.500 -0.036 0.000 0.887 259 K HN 0.133 nan 8.250 nan 0.000 0.481 260 D N 1.755 122.153 120.400 -0.004 0.000 3.059 260 D HA -0.169 4.469 4.640 -0.002 0.000 0.220 260 D C 0.717 177.006 176.300 -0.018 0.000 1.169 260 D CA 1.612 55.608 54.000 -0.007 0.000 0.902 260 D CB -1.249 39.540 40.800 -0.018 0.000 1.116 260 D HN 0.672 nan 8.370 nan 0.000 0.417 261 S N -1.394 114.309 115.700 0.004 0.000 2.503 261 S HA 0.120 4.589 4.470 -0.002 0.000 0.215 261 S C 0.840 175.469 174.600 0.048 0.000 1.003 261 S CA -0.332 57.880 58.200 0.020 0.000 0.910 261 S CB 0.738 63.996 63.200 0.097 0.000 0.790 261 S HN 0.228 nan 8.310 nan 0.000 0.514 262 I N 3.060 123.661 120.570 0.051 0.000 2.385 262 I HA 0.381 4.550 4.170 -0.002 0.000 0.294 262 I C -0.296 175.845 176.117 0.040 0.000 0.988 262 I CA -0.600 60.746 61.300 0.076 0.000 1.265 262 I CB 1.174 39.217 38.000 0.071 0.000 1.388 262 I HN 0.152 nan 8.210 nan 0.000 0.480 263 D N 6.234 126.664 120.400 0.050 0.000 2.393 263 D HA 0.140 4.779 4.640 -0.002 0.000 0.232 263 D C 1.169 177.492 176.300 0.038 0.000 1.192 263 D CA -0.161 53.856 54.000 0.029 0.000 0.882 263 D CB 0.638 41.452 40.800 0.022 0.000 1.038 263 D HN 0.383 nan 8.370 nan 0.000 0.499 264 R N 2.012 122.526 120.500 0.023 0.000 2.285 264 R HA -0.038 4.300 4.340 -0.002 0.000 0.213 264 R C 1.146 177.451 176.300 0.009 0.000 1.068 264 R CA 0.600 56.708 56.100 0.013 0.000 1.004 264 R CB 0.433 30.738 30.300 0.008 0.000 0.873 264 R HN 0.396 nan 8.270 nan 0.000 0.467 265 E N 0.596 120.808 120.200 0.019 0.000 2.435 265 E HA -0.012 4.336 4.350 -0.002 0.000 0.195 265 E C -0.047 176.577 176.600 0.041 0.000 1.029 265 E CA 0.715 57.129 56.400 0.022 0.000 0.865 265 E CB 0.430 30.143 29.700 0.021 0.000 0.833 265 E HN 0.204 nan 8.360 nan 0.000 0.510 266 K N 0.907 121.343 120.400 0.059 0.000 2.762 266 K HA 0.411 4.729 4.320 -0.002 0.000 0.180 266 K C -0.507 176.185 176.600 0.154 0.000 1.067 266 K CA -0.073 56.274 56.287 0.100 0.000 0.973 266 K CB 1.005 33.553 32.500 0.080 0.000 1.290 266 K HN -0.108 nan 8.250 nan 0.000 0.604 267 I N 1.373 122.029 120.570 0.143 0.000 2.465 267 I HA 0.584 4.753 4.170 -0.002 0.000 0.291 267 I C -0.405 175.882 176.117 0.283 0.000 1.014 267 I CA -0.894 60.510 61.300 0.172 0.000 1.093 267 I CB 1.962 39.961 38.000 -0.001 0.000 1.267 267 I HN 0.337 nan 8.210 nan 0.000 0.431 268 A N 5.165 128.216 122.820 0.385 0.000 2.479 268 A HA 0.837 5.155 4.320 -0.002 0.000 0.296 268 A C -1.528 176.278 177.584 0.370 0.000 1.121 268 A CA -0.654 51.613 52.037 0.385 0.000 0.743 268 A CB 2.246 21.418 19.000 0.287 0.000 1.323 268 A HN 0.449 nan 8.150 nan 0.000 0.415 269 V N 1.938 121.912 119.914 0.100 0.000 2.555 269 V HA 0.756 4.875 4.120 -0.002 0.000 0.302 269 V C -1.011 174.983 176.094 -0.167 0.000 1.038 269 V CA -0.554 61.628 62.300 -0.197 0.000 0.887 269 V CB 1.091 32.462 31.823 -0.753 0.000 0.991 269 V HN 0.705 nan 8.190 nan 0.000 0.434 270 I N 5.234 125.683 120.570 -0.202 0.000 2.730 270 I HA 0.893 5.062 4.170 -0.002 0.000 0.298 270 I C 0.181 175.884 176.117 -0.690 0.000 1.089 270 I CA -0.606 60.528 61.300 -0.277 0.000 1.041 270 I CB 2.467 40.444 38.000 -0.039 0.000 1.235 270 I HN 0.804 nan 8.210 nan 0.000 0.423 271 G N 2.037 110.379 108.800 -0.763 0.000 2.632 271 G HA2 0.304 4.263 3.960 -0.002 0.000 0.292 271 G HA3 0.304 4.263 3.960 -0.002 0.000 0.292 271 G C -2.248 172.278 174.900 -0.624 0.000 1.465 271 G CA -0.466 44.014 45.100 -1.034 0.000 0.824 271 G HN 0.707 nan 8.290 nan 0.000 0.509 272 H N 1.020 119.694 119.070 -0.661 0.000 2.459 272 H HA 0.567 5.122 4.556 -0.003 0.000 0.332 272 H C 0.998 176.253 175.328 -0.122 0.000 1.094 272 H CA 0.534 56.398 56.048 -0.308 0.000 1.224 272 H CB 1.806 31.508 29.762 -0.099 0.000 1.449 272 H HN 0.965 nan 8.280 nan 0.000 0.484 273 S N 3.646 119.081 115.700 -0.440 0.000 4.157 273 S HA -0.362 4.107 4.470 -0.002 0.000 0.542 273 S C 1.438 176.091 174.600 0.088 0.000 1.864 273 S CA 1.573 59.573 58.200 -0.333 0.000 4.245 273 S CB -1.774 60.971 63.200 -0.759 0.000 0.266 273 S HN 0.790 nan 8.310 nan 0.000 0.457 274 F N 2.227 122.236 119.950 0.097 0.000 2.202 274 F HA -0.008 4.517 4.527 -0.003 0.000 0.301 274 F C 2.382 178.153 175.800 -0.049 0.000 1.082 274 F CA 1.274 59.403 58.000 0.215 0.000 1.313 274 F CB -0.697 38.425 39.000 0.203 0.000 1.024 274 F HN 0.557 nan 8.300 nan 0.000 0.495 275 G N -0.656 108.169 108.800 0.041 0.000 2.443 275 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.219 275 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.219 275 G C 1.738 176.504 174.900 -0.223 0.000 1.131 275 G CA 0.695 45.672 45.100 -0.205 0.000 0.775 275 G HN 0.514 nan 8.290 nan 0.000 0.547 276 G N 1.019 109.736 108.800 -0.139 0.000 2.394 276 G HA2 0.108 4.067 3.960 -0.002 0.000 0.215 276 G HA3 0.108 4.067 3.960 -0.002 0.000 0.215 276 G C 2.030 176.893 174.900 -0.063 0.000 1.165 276 G CA 1.330 46.354 45.100 -0.128 0.000 0.784 276 G HN 0.556 nan 8.290 nan 0.000 0.535 277 A N 0.462 123.295 122.820 0.021 0.000 1.933 277 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 277 A C 2.510 180.055 177.584 -0.065 0.000 1.175 277 A CA 2.446 54.483 52.037 0.000 0.000 0.628 277 A CB -0.940 18.074 19.000 0.023 0.000 0.814 277 A HN 0.290 nan 8.150 nan 0.000 0.444 278 T N -0.296 114.201 114.554 -0.095 0.000 2.746 278 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 278 T C 1.869 176.432 174.700 -0.227 0.000 1.039 278 T CA 1.456 63.438 62.100 -0.197 0.000 1.142 278 T CB -0.471 68.224 68.868 -0.288 0.000 0.866 278 T HN 0.165 nan 8.240 nan 0.000 0.444 279 V N 1.478 121.244 119.914 -0.246 0.000 2.252 279 V HA -0.204 3.914 4.120 -0.002 0.000 0.249 279 V C 2.374 178.333 176.094 -0.225 0.000 1.056 279 V CA 1.703 63.837 62.300 -0.278 0.000 1.022 279 V CB -0.597 31.059 31.823 -0.279 0.000 0.641 279 V HN 0.495 nan 8.190 nan 0.000 0.445 280 I N -0.638 119.830 120.570 -0.170 0.000 2.202 280 I HA -0.278 3.890 4.170 -0.002 0.000 0.242 280 I C 2.641 178.671 176.117 -0.145 0.000 1.091 280 I CA 1.739 62.958 61.300 -0.135 0.000 1.368 280 I CB -0.404 37.550 38.000 -0.076 0.000 1.058 280 I HN 0.332 nan 8.210 nan 0.000 0.410 281 Q N 0.832 120.540 119.800 -0.152 0.000 2.061 281 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 281 Q C 2.101 178.025 176.000 -0.127 0.000 0.984 281 Q CA 2.607 58.324 55.803 -0.144 0.000 0.846 281 Q CB -0.393 28.263 28.738 -0.137 0.000 0.902 281 Q HN 0.404 nan 8.270 nan 0.000 0.421 282 T N 0.761 115.218 114.554 -0.162 0.000 2.708 282 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 282 T C 1.720 176.366 174.700 -0.090 0.000 1.037 282 T CA 1.358 63.361 62.100 -0.161 0.000 1.146 282 T CB -0.307 68.351 68.868 -0.349 0.000 0.865 282 T HN 0.230 nan 8.240 nan 0.000 0.435 283 L N 1.640 122.793 121.223 -0.117 0.000 2.079 283 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 283 L C 2.891 179.759 176.870 -0.004 0.000 1.081 283 L CA 1.576 56.399 54.840 -0.027 0.000 0.752 283 L CB -0.784 41.243 42.059 -0.053 0.000 0.896 283 L HN 0.402 nan 8.230 nan 0.000 0.433 284 S N -0.992 114.682 115.700 -0.043 0.000 2.447 284 S HA -0.158 4.310 4.470 -0.002 0.000 0.233 284 S C 1.569 176.158 174.600 -0.018 0.000 1.006 284 S CA 1.123 59.298 58.200 -0.041 0.000 0.957 284 S CB -0.138 63.011 63.200 -0.085 0.000 0.773 284 S HN 0.544 nan 8.310 nan 0.000 0.507 285 E N -0.020 120.179 120.200 -0.002 0.000 2.413 285 E HA 0.177 4.525 4.350 -0.002 0.000 0.203 285 E C -0.554 176.078 176.600 0.054 0.000 0.957 285 E CA 0.132 56.541 56.400 0.015 0.000 0.950 285 E CB 0.408 30.112 29.700 0.006 0.000 0.957 285 E HN 0.379 nan 8.360 nan 0.000 0.497 286 D N 0.515 120.977 120.400 0.103 0.000 2.336 286 D HA 0.061 4.700 4.640 -0.002 0.000 0.248 286 D C 0.291 176.693 176.300 0.171 0.000 1.326 286 D CA -0.140 53.954 54.000 0.156 0.000 0.973 286 D CB 0.945 41.915 40.800 0.283 0.000 1.255 286 D HN -0.243 nan 8.370 nan 0.000 0.558 287 Q N 1.776 121.625 119.800 0.083 0.000 2.515 287 Q HA 0.044 4.382 4.340 -0.002 0.000 0.212 287 Q C 1.357 177.375 176.000 0.030 0.000 0.970 287 Q CA 0.391 56.232 55.803 0.065 0.000 0.941 287 Q CB 0.257 29.016 28.738 0.035 0.000 0.998 287 Q HN 0.497 nan 8.270 nan 0.000 0.518 288 R N -0.621 119.857 120.500 -0.038 0.000 2.148 288 R HA -0.027 4.311 4.340 -0.002 0.000 0.227 288 R C 0.100 176.273 176.300 -0.211 0.000 1.103 288 R CA 0.373 56.376 56.100 -0.162 0.000 0.983 288 R CB 0.014 30.142 30.300 -0.287 0.000 0.874 288 R HN 0.056 nan 8.270 nan 0.000 0.451 289 F N 0.902 120.871 119.950 0.032 0.000 2.445 289 F HA 0.148 4.673 4.527 -0.003 0.000 0.359 289 F C 1.388 177.210 175.800 0.037 0.000 1.101 289 F CA -0.256 57.767 58.000 0.040 0.000 1.177 289 F CB 0.870 39.885 39.000 0.025 0.000 1.110 289 F HN -0.309 nan 8.300 nan 0.000 0.522 290 R N 1.898 122.525 120.500 0.212 0.000 2.246 290 R HA 0.156 4.495 4.340 -0.002 0.000 0.199 290 R C -0.006 176.368 176.300 0.124 0.000 0.984 290 R CA 0.384 56.564 56.100 0.134 0.000 1.015 290 R CB -0.691 29.671 30.300 0.104 0.000 0.930 290 R HN 0.712 nan 8.270 nan 0.000 0.475 291 C N -3.862 115.541 119.300 0.171 0.000 3.306 291 C HA 0.878 5.336 4.460 -0.002 0.000 0.335 291 C C -0.150 174.940 174.990 0.166 0.000 1.382 291 C CA -0.922 58.191 59.018 0.158 0.000 1.254 291 C CB 1.579 29.432 27.740 0.188 0.000 1.555 291 C HN 0.308 nan 8.230 nan 0.000 0.463 292 G N 0.227 109.105 108.800 0.130 0.000 2.612 292 G HA2 0.792 4.750 3.960 -0.002 0.000 0.298 292 G HA3 0.792 4.750 3.960 -0.002 0.000 0.298 292 G C -1.711 173.155 174.900 -0.057 0.000 1.336 292 G CA -0.767 44.328 45.100 -0.008 0.000 0.953 292 G HN 0.985 nan 8.290 nan 0.000 0.482 293 I N 1.145 121.632 120.570 -0.139 0.000 2.447 293 I HA 0.520 4.689 4.170 -0.002 0.000 0.287 293 I C 0.162 176.084 176.117 -0.325 0.000 1.023 293 I CA -0.881 60.267 61.300 -0.252 0.000 1.083 293 I CB 2.185 40.093 38.000 -0.154 0.000 1.245 293 I HN 0.581 nan 8.210 nan 0.000 0.434 294 A N 7.971 130.548 122.820 -0.405 0.000 2.260 294 A HA 0.774 5.092 4.320 -0.002 0.000 0.314 294 A C -0.635 176.756 177.584 -0.322 0.000 1.257 294 A CA -0.435 51.405 52.037 -0.327 0.000 0.871 294 A CB 0.473 19.316 19.000 -0.262 0.000 1.166 294 A HN 0.715 nan 8.150 nan 0.000 0.522 295 L N 2.472 123.472 121.223 -0.371 0.000 2.262 295 L HA 0.308 4.646 4.340 -0.002 0.000 0.288 295 L C -0.223 176.365 176.870 -0.469 0.000 1.035 295 L CA -0.598 53.864 54.840 -0.630 0.000 0.820 295 L CB 0.710 42.282 42.059 -0.813 0.000 1.204 295 L HN 0.733 nan 8.230 nan 0.000 0.424 296 D N 2.845 123.056 120.400 -0.315 0.000 2.697 296 D HA -0.180 4.458 4.640 -0.002 0.000 0.235 296 D C 0.545 176.875 176.300 0.049 0.000 1.167 296 D CA 0.931 54.940 54.000 0.015 0.000 0.656 296 D CB -0.120 40.756 40.800 0.125 0.000 1.025 296 D HN 0.721 nan 8.370 nan 0.000 0.419 297 A N 0.244 123.122 122.820 0.096 0.000 2.565 297 A HA 0.203 4.521 4.320 -0.002 0.000 0.237 297 A C 0.230 177.991 177.584 0.295 0.000 1.053 297 A CA 0.344 52.471 52.037 0.150 0.000 0.755 297 A CB 0.176 19.306 19.000 0.217 0.000 0.980 297 A HN 0.437 nan 8.150 nan 0.000 0.506 298 W N 4.500 125.849 121.300 0.081 0.000 2.294 298 W HA 0.524 5.182 4.660 -0.002 0.000 0.314 298 W C 0.141 176.719 176.519 0.098 0.000 1.044 298 W CA -1.206 56.228 57.345 0.148 0.000 1.284 298 W CB 0.926 30.443 29.460 0.096 0.000 1.231 298 W HN 0.618 nan 8.180 nan 0.000 0.419 299 M N 5.467 124.984 119.600 -0.139 0.000 2.541 299 M HA -0.015 4.463 4.480 -0.002 0.000 0.252 299 M C 1.664 177.760 176.300 -0.339 0.000 1.125 299 M CA 0.328 55.522 55.300 -0.177 0.000 1.091 299 M CB -1.359 31.211 32.600 -0.049 0.000 1.420 299 M HN 0.650 nan 8.290 nan 0.000 0.486 300 F N 3.039 122.540 119.950 -0.748 0.000 2.115 300 F HA -0.176 4.350 4.527 -0.002 0.000 0.300 300 F C -0.797 174.657 175.800 -0.577 0.000 1.092 300 F CA 2.090 59.725 58.000 -0.609 0.000 1.245 300 F CB -1.411 37.238 39.000 -0.585 0.000 0.995 300 F HN 0.148 nan 8.300 nan 0.000 0.481 301 P HA -0.103 nan 4.420 nan 0.000 0.222 301 P C -0.050 177.059 177.300 -0.318 0.000 1.147 301 P CA 0.996 63.837 63.100 -0.432 0.000 0.790 301 P CB -0.084 31.419 31.700 -0.328 0.000 0.780 302 L N -0.444 120.596 121.223 -0.306 0.000 2.380 302 L HA 0.322 4.661 4.340 -0.002 0.000 0.273 302 L C 1.265 177.997 176.870 -0.230 0.000 1.138 302 L CA -0.692 54.004 54.840 -0.240 0.000 0.832 302 L CB 0.386 42.309 42.059 -0.226 0.000 1.124 302 L HN -0.030 nan 8.230 nan 0.000 0.454 303 G N 0.673 109.348 108.800 -0.208 0.000 2.507 303 G HA2 0.095 4.054 3.960 -0.002 0.000 0.271 303 G HA3 0.095 4.054 3.960 -0.002 0.000 0.271 303 G C 0.292 175.094 174.900 -0.162 0.000 1.189 303 G CA -0.440 44.563 45.100 -0.160 0.000 0.859 303 G HN 0.689 nan 8.290 nan 0.000 0.542 304 D N -0.033 120.343 120.400 -0.040 0.000 2.263 304 D HA -0.119 4.519 4.640 -0.002 0.000 0.208 304 D C 2.428 178.742 176.300 0.023 0.000 0.971 304 D CA 0.997 55.056 54.000 0.097 0.000 0.867 304 D CB 0.208 41.076 40.800 0.115 0.000 0.929 304 D HN 0.696 nan 8.370 nan 0.000 0.492 305 E N 1.101 121.261 120.200 -0.067 0.000 2.338 305 E HA -0.125 4.223 4.350 -0.002 0.000 0.197 305 E C 2.063 178.588 176.600 -0.125 0.000 1.007 305 E CA 0.808 57.171 56.400 -0.063 0.000 0.849 305 E CB -0.654 29.011 29.700 -0.058 0.000 0.774 305 E HN 0.328 nan 8.360 nan 0.000 0.506 306 V N -1.323 118.409 119.914 -0.303 0.000 2.548 306 V HA -0.197 3.922 4.120 -0.002 0.000 0.249 306 V C 2.120 178.049 176.094 -0.275 0.000 1.055 306 V CA 1.126 63.221 62.300 -0.341 0.000 1.065 306 V CB -1.323 30.230 31.823 -0.450 0.000 0.681 306 V HN -0.013 nan 8.190 nan 0.000 0.462 307 Y N 3.069 123.365 120.300 -0.007 0.000 2.128 307 Y HA -0.164 4.384 4.550 -0.003 0.000 0.284 307 Y C 3.110 179.015 175.900 0.008 0.000 1.154 307 Y CA 1.970 60.075 58.100 0.009 0.000 1.149 307 Y CB -1.186 37.285 38.460 0.018 0.000 0.976 307 Y HN 0.498 nan 8.280 nan 0.000 0.505 308 S N 0.080 115.865 115.700 0.142 0.000 2.555 308 S HA -0.048 4.421 4.470 -0.002 0.000 0.230 308 S C 1.459 176.084 174.600 0.041 0.000 0.978 308 S CA 0.418 58.668 58.200 0.083 0.000 0.934 308 S CB -0.308 62.932 63.200 0.066 0.000 0.766 308 S HN 0.448 nan 8.310 nan 0.000 0.533 309 R N 0.343 120.854 120.500 0.018 0.000 2.427 309 R HA 0.433 4.772 4.340 -0.002 0.000 0.262 309 R C -0.482 175.818 176.300 -0.001 0.000 0.943 309 R CA 0.035 56.135 56.100 -0.001 0.000 1.081 309 R CB 0.154 30.440 30.300 -0.024 0.000 1.166 309 R HN 0.448 nan 8.270 nan 0.000 0.534 310 I N 2.503 123.079 120.570 0.010 0.000 2.557 310 I HA 0.189 4.358 4.170 -0.002 0.000 0.277 310 I C -1.626 174.496 176.117 0.008 0.000 1.106 310 I CA -1.862 59.441 61.300 0.005 0.000 1.180 310 I CB 1.604 39.604 38.000 0.001 0.000 1.392 310 I HN -0.159 nan 8.210 nan 0.000 0.506 311 P HA -0.078 nan 4.420 nan 0.000 0.225 311 P C 0.204 177.497 177.300 -0.012 0.000 1.156 311 P CA 0.788 63.889 63.100 0.002 0.000 0.787 311 P CB 0.285 31.989 31.700 0.007 0.000 0.802 312 Q N 1.158 120.953 119.800 -0.009 0.000 2.373 312 Q HA 0.244 4.582 4.340 -0.002 0.000 0.255 312 Q C -2.246 173.720 176.000 -0.057 0.000 0.980 312 Q CA -1.709 54.082 55.803 -0.020 0.000 0.882 312 Q CB -1.008 27.740 28.738 0.017 0.000 1.249 312 Q HN 0.136 nan 8.270 nan 0.000 0.438 313 P HA 0.004 nan 4.420 nan 0.000 0.266 313 P C -1.353 175.973 177.300 0.044 0.000 1.195 313 P CA -0.040 62.955 63.100 -0.176 0.000 0.768 313 P CB 0.445 31.709 31.700 -0.727 0.000 0.838 314 L N 4.615 125.869 121.223 0.052 0.000 2.436 314 L HA 0.672 5.011 4.340 -0.002 0.000 0.268 314 L C -1.896 174.805 176.870 -0.282 0.000 0.974 314 L CA -0.707 54.049 54.840 -0.141 0.000 0.826 314 L CB 1.444 43.328 42.059 -0.290 0.000 1.291 314 L HN 0.117 nan 8.230 nan 0.000 0.406 315 F N 5.230 124.699 119.950 -0.801 0.000 2.477 315 F HA 0.600 5.126 4.527 -0.001 0.000 0.335 315 F C -1.477 173.930 175.800 -0.654 0.000 1.130 315 F CA -1.657 55.814 58.000 -0.882 0.000 0.948 315 F CB 1.242 39.287 39.000 -1.591 0.000 1.154 315 F HN 0.303 nan 8.300 nan 0.000 0.439 316 F N 6.887 126.806 119.950 -0.051 0.000 2.385 316 F HA 0.474 4.999 4.527 -0.003 0.000 0.360 316 F C 0.061 175.620 175.800 -0.403 0.000 1.122 316 F CA -0.551 57.333 58.000 -0.194 0.000 1.090 316 F CB 0.910 39.907 39.000 -0.005 0.000 1.150 316 F HN 0.191 nan 8.300 nan 0.000 0.472 317 I N 4.618 124.962 120.570 -0.376 0.000 2.354 317 I HA 0.298 4.467 4.170 -0.002 0.000 0.286 317 I C -0.601 175.496 176.117 -0.033 0.000 1.007 317 I CA -0.609 60.509 61.300 -0.303 0.000 1.167 317 I CB 0.821 38.563 38.000 -0.431 0.000 1.320 317 I HN 0.490 nan 8.210 nan 0.000 0.458 318 N N 3.664 122.437 118.700 0.120 0.000 2.430 318 N HA 0.416 5.155 4.740 -0.002 0.000 0.298 318 N C -0.359 175.341 175.510 0.318 0.000 1.130 318 N CA -0.543 52.636 53.050 0.215 0.000 0.894 318 N CB 1.958 40.527 38.487 0.136 0.000 1.209 318 N HN 0.589 nan 8.380 nan 0.000 0.503 319 S N -1.050 114.887 115.700 0.395 0.000 2.632 319 S HA 0.194 4.662 4.470 -0.002 0.000 0.271 319 S C 0.982 175.640 174.600 0.096 0.000 1.260 319 S CA -0.550 57.791 58.200 0.235 0.000 1.010 319 S CB 1.699 65.078 63.200 0.298 0.000 0.965 319 S HN 0.667 nan 8.310 nan 0.000 0.534 320 E N 0.119 120.248 120.200 -0.119 0.000 2.106 320 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 320 E C 0.562 177.055 176.600 -0.178 0.000 0.984 320 E CA 1.204 57.431 56.400 -0.288 0.000 0.806 320 E CB -0.133 29.160 29.700 -0.680 0.000 0.750 320 E HN 0.856 nan 8.360 nan 0.000 0.458 321 Y N -1.587 118.804 120.300 0.151 0.000 2.478 321 Y HA 0.091 4.640 4.550 -0.002 0.000 0.261 321 Y C 1.439 177.473 175.900 0.223 0.000 1.127 321 Y CA -0.167 58.021 58.100 0.147 0.000 1.288 321 Y CB -0.124 38.401 38.460 0.109 0.000 1.084 321 Y HN 0.139 nan 8.280 nan 0.000 0.530 322 F N 0.784 120.898 119.950 0.274 0.000 2.187 322 F HA 0.065 4.591 4.527 -0.003 0.000 0.295 322 F C 1.112 177.072 175.800 0.268 0.000 1.091 322 F CA 0.614 58.772 58.000 0.264 0.000 1.308 322 F CB -0.175 38.990 39.000 0.275 0.000 1.030 322 F HN -0.175 nan 8.300 nan 0.000 0.487 323 Q N 1.072 120.891 119.800 0.030 0.000 2.421 323 Q HA 0.156 4.495 4.340 -0.002 0.000 0.255 323 Q C -1.168 174.793 176.000 -0.065 0.000 1.013 323 Q CA 0.160 55.867 55.803 -0.159 0.000 0.895 323 Q CB 0.793 29.494 28.738 -0.063 0.000 1.271 323 Q HN 0.532 nan 8.270 nan 0.000 0.460 324 Y N -2.529 117.643 120.300 -0.213 0.000 2.588 324 Y HA 0.394 4.943 4.550 -0.002 0.000 0.343 324 Y C -2.345 173.493 175.900 -0.103 0.000 1.065 324 Y CA -2.690 55.321 58.100 -0.149 0.000 1.038 324 Y CB 0.666 39.019 38.460 -0.178 0.000 1.297 324 Y HN 0.279 nan 8.280 nan 0.000 0.467 325 P HA -0.256 nan 4.420 nan 0.000 0.215 325 P C 1.508 178.771 177.300 -0.061 0.000 1.157 325 P CA 3.280 66.363 63.100 -0.028 0.000 0.874 325 P CB -0.081 31.627 31.700 0.014 0.000 0.790 326 A N -0.931 121.920 122.820 0.053 0.000 1.978 326 A HA -0.255 4.063 4.320 -0.002 0.000 0.220 326 A C 2.261 179.776 177.584 -0.116 0.000 1.170 326 A CA 2.227 54.288 52.037 0.040 0.000 0.636 326 A CB -1.641 17.486 19.000 0.211 0.000 0.810 326 A HN 0.169 nan 8.150 nan 0.000 0.448 327 N N -0.174 118.266 118.700 -0.433 0.000 2.135 327 N HA -0.070 4.668 4.740 -0.002 0.000 0.186 327 N C 1.521 176.817 175.510 -0.357 0.000 1.027 327 N CA 1.343 54.073 53.050 -0.535 0.000 0.849 327 N CB -0.188 37.615 38.487 -1.140 0.000 1.002 327 N HN 0.322 nan 8.380 nan 0.000 0.425 328 I N 1.026 121.386 120.570 -0.350 0.000 2.208 328 I HA -0.239 3.929 4.170 -0.002 0.000 0.245 328 I C 2.035 177.999 176.117 -0.254 0.000 1.097 328 I CA 1.045 62.174 61.300 -0.285 0.000 1.363 328 I CB -0.964 36.899 38.000 -0.228 0.000 1.051 328 I HN 0.248 nan 8.210 nan 0.000 0.413 329 I N 0.685 121.134 120.570 -0.201 0.000 2.264 329 I HA -0.320 3.849 4.170 -0.002 0.000 0.248 329 I C 2.465 178.463 176.117 -0.199 0.000 1.111 329 I CA 1.431 62.625 61.300 -0.177 0.000 1.382 329 I CB -0.290 37.636 38.000 -0.123 0.000 1.060 329 I HN 0.240 nan 8.210 nan 0.000 0.418 330 K N 0.263 120.554 120.400 -0.181 0.000 2.097 330 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 330 K C 2.138 178.630 176.600 -0.180 0.000 1.050 330 K CA 1.247 57.433 56.287 -0.169 0.000 0.938 330 K CB -0.106 32.360 32.500 -0.055 0.000 0.718 330 K HN 0.272 nan 8.250 nan 0.000 0.442 331 M N 0.888 120.348 119.600 -0.233 0.000 2.108 331 M HA -0.208 4.271 4.480 -0.002 0.000 0.261 331 M C 1.874 178.060 176.300 -0.191 0.000 1.066 331 M CA 1.716 56.794 55.300 -0.371 0.000 1.107 331 M CB -0.283 31.836 32.600 -0.801 0.000 1.356 331 M HN 0.026 nan 8.290 nan 0.000 0.406 332 K N 0.302 120.556 120.400 -0.243 0.000 2.209 332 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 332 K C 1.770 178.311 176.600 -0.097 0.000 1.048 332 K CA 0.985 57.141 56.287 -0.219 0.000 0.940 332 K CB -0.109 32.213 32.500 -0.297 0.000 0.729 332 K HN 0.328 nan 8.250 nan 0.000 0.451 333 K N 0.138 120.389 120.400 -0.248 0.000 2.360 333 K HA -0.099 4.219 4.320 -0.002 0.000 0.201 333 K C 1.762 178.179 176.600 -0.305 0.000 1.046 333 K CA 0.841 56.868 56.287 -0.433 0.000 0.945 333 K CB -0.072 31.855 32.500 -0.954 0.000 0.750 333 K HN 0.189 nan 8.250 nan 0.000 0.464 334 C N 0.014 119.314 119.300 -0.001 0.000 2.514 334 C HA 0.047 4.505 4.460 -0.002 0.000 0.271 334 C C 0.694 175.808 174.990 0.207 0.000 1.399 334 C CA -0.530 58.635 59.018 0.245 0.000 1.765 334 C CB -0.826 27.182 27.740 0.445 0.000 1.893 334 C HN 0.245 nan 8.230 nan 0.000 0.531 335 Y N 1.587 121.911 120.300 0.039 0.000 2.319 335 Y HA 0.401 4.950 4.550 -0.002 0.000 0.328 335 Y C 0.684 176.599 175.900 0.026 0.000 1.133 335 Y CA 0.506 58.636 58.100 0.050 0.000 1.265 335 Y CB 0.537 39.013 38.460 0.027 0.000 1.218 335 Y HN 0.067 nan 8.280 nan 0.000 0.508 336 S N 3.827 119.602 115.700 0.125 0.000 2.533 336 S HA 0.254 4.722 4.470 -0.002 0.000 0.271 336 S C -2.164 172.475 174.600 0.066 0.000 1.143 336 S CA -1.106 57.146 58.200 0.085 0.000 0.891 336 S CB 2.075 65.310 63.200 0.059 0.000 1.105 336 S HN 0.327 nan 8.310 nan 0.000 0.468 337 P HA -0.131 nan 4.420 nan 0.000 0.218 337 P C 0.752 178.073 177.300 0.034 0.000 1.146 337 P CA 1.165 64.296 63.100 0.051 0.000 0.813 337 P CB -0.054 31.672 31.700 0.042 0.000 0.778 338 D N -1.400 119.017 120.400 0.028 0.000 2.328 338 D HA -0.005 4.633 4.640 -0.002 0.000 0.226 338 D C 0.211 176.516 176.300 0.008 0.000 1.066 338 D CA 0.347 54.358 54.000 0.018 0.000 0.861 338 D CB -0.133 40.678 40.800 0.018 0.000 0.912 338 D HN 0.151 nan 8.370 nan 0.000 0.521 339 K N 0.123 120.524 120.400 0.001 0.000 2.371 339 K HA 0.323 4.642 4.320 -0.002 0.000 0.251 339 K C -0.896 175.674 176.600 -0.051 0.000 0.934 339 K CA -0.920 55.352 56.287 -0.025 0.000 0.798 339 K CB 2.223 34.709 32.500 -0.025 0.000 1.204 339 K HN -0.204 nan 8.250 nan 0.000 0.427 340 E N 2.562 122.720 120.200 -0.070 0.000 2.105 340 E HA 0.162 4.510 4.350 -0.002 0.000 0.285 340 E C -1.202 175.337 176.600 -0.102 0.000 1.055 340 E CA -0.256 56.101 56.400 -0.073 0.000 0.843 340 E CB 0.577 30.212 29.700 -0.107 0.000 1.067 340 E HN 0.261 nan 8.360 nan 0.000 0.398 341 R N 3.311 123.723 120.500 -0.147 0.000 2.575 341 R HA 0.526 4.865 4.340 -0.002 0.000 0.293 341 R C -0.922 175.336 176.300 -0.070 0.000 0.983 341 R CA -0.790 55.151 56.100 -0.266 0.000 0.887 341 R CB 1.431 31.180 30.300 -0.918 0.000 1.184 341 R HN 0.295 nan 8.270 nan 0.000 0.445 342 K N 2.543 123.004 120.400 0.102 0.000 2.426 342 K HA 0.529 4.847 4.320 -0.002 0.000 0.251 342 K C -1.129 175.793 176.600 0.537 0.000 0.941 342 K CA -0.682 55.761 56.287 0.261 0.000 0.808 342 K CB 2.724 35.250 32.500 0.042 0.000 1.265 342 K HN 0.577 nan 8.250 nan 0.000 0.432 343 M N 3.788 123.702 119.600 0.523 0.000 2.324 343 M HA 0.519 4.998 4.480 -0.002 0.000 0.288 343 M C -1.561 174.952 176.300 0.355 0.000 1.097 343 M CA -0.747 54.839 55.300 0.478 0.000 0.928 343 M CB 1.671 34.500 32.600 0.382 0.000 1.648 343 M HN 0.709 nan 8.290 nan 0.000 0.460 344 I N -0.114 120.626 120.570 0.284 0.000 2.934 344 I HA 0.774 4.943 4.170 -0.002 0.000 0.306 344 I C -1.261 174.925 176.117 0.115 0.000 1.110 344 I CA -0.595 60.824 61.300 0.198 0.000 1.019 344 I CB 2.750 40.894 38.000 0.240 0.000 1.227 344 I HN 0.534 nan 8.210 nan 0.000 0.434 345 T N 4.454 119.061 114.554 0.089 0.000 2.848 345 T HA 0.565 4.914 4.350 -0.002 0.000 0.285 345 T C -0.250 174.474 174.700 0.040 0.000 0.995 345 T CA -0.320 61.818 62.100 0.063 0.000 0.970 345 T CB 1.544 70.431 68.868 0.032 0.000 0.976 345 T HN 0.399 nan 8.240 nan 0.000 0.441 346 I N 3.359 123.948 120.570 0.031 0.000 2.337 346 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 346 I C 0.998 177.069 176.117 -0.076 0.000 1.046 346 I CA -0.601 60.688 61.300 -0.019 0.000 1.324 346 I CB 0.573 38.541 38.000 -0.052 0.000 1.409 346 I HN 0.357 nan 8.210 nan 0.000 0.494 347 R N 4.516 124.976 120.500 -0.065 0.000 2.585 347 R HA 0.119 4.457 4.340 -0.002 0.000 0.275 347 R C 1.160 177.384 176.300 -0.127 0.000 1.018 347 R CA 0.840 56.883 56.100 -0.095 0.000 1.072 347 R CB 0.194 30.470 30.300 -0.041 0.000 0.953 347 R HN 1.027 nan 8.270 nan 0.000 0.419 348 G N 1.604 110.270 108.800 -0.224 0.000 2.153 348 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.252 348 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.252 348 G C 0.017 174.873 174.900 -0.074 0.000 0.994 348 G CA 0.566 45.598 45.100 -0.114 0.000 0.698 348 G HN 0.700 nan 8.290 nan 0.000 0.521 349 S N -1.181 114.385 115.700 -0.223 0.000 2.638 349 S HA 0.873 5.342 4.470 -0.002 0.000 0.298 349 S C 0.206 174.815 174.600 0.015 0.000 1.111 349 S CA -0.153 57.981 58.200 -0.109 0.000 1.027 349 S CB 2.858 65.948 63.200 -0.183 0.000 1.064 349 S HN 1.738 nan 8.310 nan 0.000 0.525 350 V N -0.669 119.283 119.914 0.064 0.000 3.103 350 V HA 0.532 4.651 4.120 -0.002 0.000 0.318 350 V C 1.607 177.780 176.094 0.131 0.000 1.114 350 V CA -0.679 61.723 62.300 0.171 0.000 1.020 350 V CB 0.928 32.802 31.823 0.086 0.000 1.085 350 V HN 1.145 nan 8.190 nan 0.000 0.446 351 H N 0.210 119.405 119.070 0.209 0.000 2.456 351 H HA -0.082 4.472 4.556 -0.003 0.000 0.296 351 H C 1.324 176.830 175.328 0.297 0.000 1.079 351 H CA 1.854 58.062 56.048 0.267 0.000 1.322 351 H CB -0.114 29.583 29.762 -0.108 0.000 1.388 351 H HN 0.706 nan 8.280 nan 0.000 0.538 352 Q N 1.112 120.663 119.800 -0.415 0.000 2.488 352 Q HA -0.044 4.295 4.340 -0.002 0.000 0.211 352 Q C 1.341 177.190 176.000 -0.252 0.000 0.967 352 Q CA 0.372 55.997 55.803 -0.296 0.000 0.926 352 Q CB -0.436 28.096 28.738 -0.343 0.000 0.992 352 Q HN 0.657 nan 8.270 nan 0.000 0.506 353 N N -0.379 118.139 118.700 -0.304 0.000 2.364 353 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 353 N C 0.792 175.981 175.510 -0.535 0.000 1.022 353 N CA 0.787 53.553 53.050 -0.474 0.000 0.883 353 N CB -0.056 38.102 38.487 -0.548 0.000 0.965 353 N HN 0.165 nan 8.380 nan 0.000 0.438 354 F N 0.164 119.988 119.950 -0.210 0.000 2.664 354 F HA 0.298 4.824 4.527 -0.003 0.000 0.296 354 F C 1.198 176.884 175.800 -0.190 0.000 1.125 354 F CA -0.196 57.679 58.000 -0.208 0.000 1.444 354 F CB -0.084 38.735 39.000 -0.302 0.000 1.114 354 F HN -0.090 nan 8.300 nan 0.000 0.576 355 A N -0.275 122.440 122.820 -0.174 0.000 2.299 355 A HA 0.377 4.696 4.320 -0.002 0.000 0.332 355 A C 0.672 178.116 177.584 -0.234 0.000 1.131 355 A CA -0.547 51.277 52.037 -0.355 0.000 0.844 355 A CB 0.440 19.197 19.000 -0.406 0.000 1.251 355 A HN 0.048 nan 8.150 nan 0.000 0.486 356 D N 0.245 120.529 120.400 -0.193 0.000 2.264 356 D HA -0.074 4.565 4.640 -0.002 0.000 0.208 356 D C 1.004 177.229 176.300 -0.124 0.000 0.966 356 D CA 1.226 55.201 54.000 -0.042 0.000 0.864 356 D CB -0.203 40.622 40.800 0.042 0.000 0.933 356 D HN 0.553 nan 8.370 nan 0.000 0.499 357 F N 0.680 120.599 119.950 -0.051 0.000 2.408 357 F HA -0.120 4.406 4.527 -0.002 0.000 0.300 357 F C 2.488 178.149 175.800 -0.232 0.000 1.090 357 F CA 0.774 58.720 58.000 -0.089 0.000 1.427 357 F CB -0.359 38.595 39.000 -0.077 0.000 1.070 357 F HN -0.097 nan 8.300 nan 0.000 0.549 358 T N -1.063 113.341 114.554 -0.249 0.000 2.977 358 T HA -0.162 4.186 4.350 -0.002 0.000 0.271 358 T C 1.307 175.620 174.700 -0.645 0.000 1.105 358 T CA 1.227 63.032 62.100 -0.492 0.000 1.116 358 T CB -0.372 68.075 68.868 -0.703 0.000 0.878 358 T HN 0.160 nan 8.240 nan 0.000 0.509 359 F N -0.245 119.597 119.950 -0.180 0.000 2.704 359 F HA 0.539 5.064 4.527 -0.003 0.000 0.304 359 F C 2.023 177.693 175.800 -0.216 0.000 1.094 359 F CA -0.299 57.574 58.000 -0.213 0.000 1.275 359 F CB -0.284 38.538 39.000 -0.296 0.000 1.073 359 F HN 0.121 nan 8.300 nan 0.000 0.586 360 A N -0.318 122.445 122.820 -0.096 0.000 2.072 360 A HA 0.110 4.429 4.320 -0.002 0.000 0.216 360 A C 1.343 179.042 177.584 0.192 0.000 1.156 360 A CA 1.407 53.391 52.037 -0.088 0.000 0.701 360 A CB -0.689 18.110 19.000 -0.337 0.000 0.816 360 A HN 0.276 nan 8.150 nan 0.000 0.458 361 T N -4.330 110.318 114.554 0.156 0.000 2.888 361 T HA 0.609 4.957 4.350 -0.002 0.000 0.288 361 T C 0.509 175.268 174.700 0.098 0.000 1.063 361 T CA -0.143 62.066 62.100 0.183 0.000 1.010 361 T CB 1.208 70.202 68.868 0.210 0.000 1.214 361 T HN 0.530 nan 8.240 nan 0.000 0.533 362 G N 0.108 108.959 108.800 0.086 0.000 2.651 362 G HA2 0.312 4.271 3.960 -0.002 0.000 0.260 362 G HA3 0.312 4.271 3.960 -0.002 0.000 0.260 362 G C 0.555 175.484 174.900 0.048 0.000 1.216 362 G CA -0.685 44.449 45.100 0.055 0.000 0.913 362 G HN 0.895 nan 8.290 nan 0.000 0.535 363 K N -0.154 120.268 120.400 0.036 0.000 2.032 363 K HA -0.116 4.202 4.320 -0.002 0.000 0.209 363 K C 2.380 179.011 176.600 0.052 0.000 1.048 363 K CA 1.214 57.523 56.287 0.036 0.000 0.927 363 K CB -0.242 32.269 32.500 0.018 0.000 0.712 363 K HN 0.345 nan 8.250 nan 0.000 0.441 364 I N 0.983 121.574 120.570 0.035 0.000 2.163 364 I HA -0.244 3.924 4.170 -0.002 0.000 0.240 364 I C 2.119 178.274 176.117 0.063 0.000 1.081 364 I CA 1.088 62.409 61.300 0.034 0.000 1.353 364 I CB -0.238 37.768 38.000 0.009 0.000 1.054 364 I HN 0.122 nan 8.210 nan 0.000 0.407 365 I N 0.551 121.155 120.570 0.057 0.000 2.226 365 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 365 I C 2.593 178.752 176.117 0.070 0.000 1.100 365 I CA 1.742 63.081 61.300 0.064 0.000 1.374 365 I CB -2.031 36.012 38.000 0.071 0.000 1.057 365 I HN 0.295 nan 8.210 nan 0.000 0.413 366 G N -0.334 108.508 108.800 0.070 0.000 2.418 366 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.217 366 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.217 366 G C 1.713 176.634 174.900 0.034 0.000 1.158 366 G CA 0.684 45.811 45.100 0.044 0.000 0.771 366 G HN 0.405 nan 8.290 nan 0.000 0.545 367 H N 0.448 119.507 119.070 -0.019 0.000 2.353 367 H HA 0.049 4.604 4.556 -0.002 0.000 0.300 367 H C 2.640 177.953 175.328 -0.024 0.000 1.090 367 H CA 1.489 57.523 56.048 -0.024 0.000 1.327 367 H CB -0.043 29.707 29.762 -0.020 0.000 1.383 367 H HN 0.310 nan 8.280 nan 0.000 0.508 368 M N 0.116 119.783 119.600 0.113 0.000 2.159 368 M HA -0.143 4.335 4.480 -0.002 0.000 0.263 368 M C 2.093 178.391 176.300 -0.004 0.000 1.063 368 M CA 1.217 56.550 55.300 0.055 0.000 1.110 368 M CB -0.044 32.587 32.600 0.050 0.000 1.374 368 M HN 0.165 nan 8.290 nan 0.000 0.411 369 L N -0.222 120.994 121.223 -0.011 0.000 2.591 369 L HA 0.065 4.403 4.340 -0.002 0.000 0.228 369 L C 0.496 177.324 176.870 -0.069 0.000 1.133 369 L CA -0.000 54.821 54.840 -0.031 0.000 0.880 369 L CB -0.306 41.748 42.059 -0.008 0.000 1.033 369 L HN 0.309 nan 8.230 nan 0.000 0.450 370 K N -0.082 120.255 120.400 -0.106 0.000 3.069 370 K HA -0.205 4.114 4.320 -0.002 0.000 0.267 370 K C 0.893 177.402 176.600 -0.152 0.000 1.082 370 K CA 0.396 56.593 56.287 -0.150 0.000 0.782 370 K CB -1.717 30.718 32.500 -0.108 0.000 1.230 370 K HN 0.387 nan 8.250 nan 0.000 0.488 371 L N -0.538 120.610 121.223 -0.125 0.000 2.375 371 L HA 0.024 4.363 4.340 -0.002 0.000 0.215 371 L C 0.812 177.583 176.870 -0.165 0.000 1.108 371 L CA 0.868 55.630 54.840 -0.131 0.000 0.830 371 L CB -0.010 42.013 42.059 -0.060 0.000 0.959 371 L HN 0.133 nan 8.230 nan 0.000 0.457 372 K N -0.577 119.737 120.400 -0.142 0.000 2.385 372 K HA 0.543 4.862 4.320 -0.002 0.000 0.248 372 K C -0.038 176.483 176.600 -0.131 0.000 0.955 372 K CA -0.542 55.667 56.287 -0.129 0.000 0.816 372 K CB 2.275 34.745 32.500 -0.049 0.000 1.250 372 K HN -0.078 nan 8.250 nan 0.000 0.434 373 G N -0.054 108.713 108.800 -0.055 0.000 2.606 373 G HA2 0.052 4.011 3.960 -0.002 0.000 0.262 373 G HA3 0.052 4.011 3.960 -0.002 0.000 0.262 373 G C 0.032 175.060 174.900 0.213 0.000 1.394 373 G CA -0.299 44.826 45.100 0.042 0.000 1.044 373 G HN 0.582 nan 8.290 nan 0.000 0.553 374 D N -0.806 119.766 120.400 0.287 0.000 2.178 374 D HA -0.055 4.584 4.640 -0.002 0.000 0.202 374 D C 1.279 177.647 176.300 0.114 0.000 0.974 374 D CA 0.377 54.520 54.000 0.238 0.000 0.841 374 D CB 0.211 41.154 40.800 0.240 0.000 0.953 374 D HN 0.163 nan 8.370 nan 0.000 0.478 375 I N 1.543 122.156 120.570 0.071 0.000 2.696 375 I HA -0.071 4.098 4.170 -0.002 0.000 0.284 375 I C 0.551 176.667 176.117 -0.002 0.000 1.129 375 I CA -0.336 60.973 61.300 0.015 0.000 1.410 375 I CB 0.872 38.856 38.000 -0.026 0.000 1.399 375 I HN -0.153 nan 8.210 nan 0.000 0.579 376 D N 4.540 124.937 120.400 -0.006 0.000 2.455 376 D HA -0.028 4.610 4.640 -0.002 0.000 0.241 376 D C 0.724 177.003 176.300 -0.036 0.000 1.138 376 D CA 0.167 54.162 54.000 -0.009 0.000 0.877 376 D CB 1.466 42.269 40.800 0.005 0.000 1.187 376 D HN 0.590 nan 8.370 nan 0.000 0.451 377 S N 3.454 119.121 115.700 -0.055 0.000 2.382 377 S HA -0.126 4.342 4.470 -0.002 0.000 0.228 377 S C 1.606 176.240 174.600 0.056 0.000 1.027 377 S CA 0.536 58.652 58.200 -0.140 0.000 0.991 377 S CB -0.040 62.915 63.200 -0.409 0.000 0.823 377 S HN 0.569 nan 8.310 nan 0.000 0.469 378 N N 1.174 119.977 118.700 0.173 0.000 2.188 378 N HA -0.037 4.702 4.740 -0.002 0.000 0.184 378 N C 1.780 177.307 175.510 0.028 0.000 1.018 378 N CA 0.949 54.083 53.050 0.140 0.000 0.858 378 N CB -0.364 38.164 38.487 0.067 0.000 0.989 378 N HN 0.206 nan 8.380 nan 0.000 0.426 379 V N 1.957 121.873 119.914 0.003 0.000 2.287 379 V HA -0.231 3.887 4.120 -0.002 0.000 0.248 379 V C 2.527 178.592 176.094 -0.049 0.000 1.053 379 V CA 1.964 64.251 62.300 -0.023 0.000 1.027 379 V CB -0.891 30.922 31.823 -0.017 0.000 0.646 379 V HN 0.283 nan 8.190 nan 0.000 0.447 380 A N -0.395 122.381 122.820 -0.073 0.000 1.873 380 A HA -0.173 4.145 4.320 -0.002 0.000 0.215 380 A C 2.142 179.646 177.584 -0.133 0.000 1.186 380 A CA 1.949 53.907 52.037 -0.132 0.000 0.616 380 A CB -0.556 18.315 19.000 -0.216 0.000 0.823 380 A HN 0.433 nan 8.150 nan 0.000 0.442 381 I N 0.164 120.683 120.570 -0.085 0.000 2.394 381 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 381 I C 1.455 177.532 176.117 -0.068 0.000 1.136 381 I CA 1.454 62.728 61.300 -0.043 0.000 1.425 381 I CB -0.267 37.792 38.000 0.098 0.000 1.079 381 I HN 0.235 nan 8.210 nan 0.000 0.425 382 D N -0.011 120.339 120.400 -0.082 0.000 2.117 382 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 382 D C 2.305 178.494 176.300 -0.185 0.000 0.987 382 D CA 1.278 55.191 54.000 -0.145 0.000 0.829 382 D CB -0.206 40.522 40.800 -0.121 0.000 0.961 382 D HN 0.298 nan 8.370 nan 0.000 0.460 383 L N 0.056 121.207 121.223 -0.120 0.000 2.017 383 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 383 L C 2.532 179.360 176.870 -0.069 0.000 1.073 383 L CA 1.021 55.806 54.840 -0.092 0.000 0.745 383 L CB -0.443 41.592 42.059 -0.040 0.000 0.894 383 L HN -0.010 nan 8.230 nan 0.000 0.432 384 S N -0.098 115.578 115.700 -0.040 0.000 2.368 384 S HA -0.156 4.312 4.470 -0.002 0.000 0.225 384 S C 1.861 176.435 174.600 -0.043 0.000 1.030 384 S CA 1.480 59.692 58.200 0.021 0.000 0.999 384 S CB -0.190 63.109 63.200 0.165 0.000 0.844 384 S HN 0.419 nan 8.310 nan 0.000 0.459 385 N N 1.211 119.843 118.700 -0.113 0.000 2.142 385 N HA -0.006 4.733 4.740 -0.002 0.000 0.186 385 N C 1.702 177.013 175.510 -0.331 0.000 1.023 385 N CA 1.043 53.973 53.050 -0.199 0.000 0.852 385 N CB -0.275 38.080 38.487 -0.220 0.000 0.998 385 N HN 0.501 nan 8.380 nan 0.000 0.424 386 K N 0.715 120.843 120.400 -0.453 0.000 2.062 386 K HA 0.102 4.420 4.320 -0.002 0.000 0.205 386 K C 2.098 178.575 176.600 -0.205 0.000 1.051 386 K CA 1.011 56.838 56.287 -0.767 0.000 0.941 386 K CB -0.100 31.623 32.500 -1.296 0.000 0.719 386 K HN 0.082 nan 8.250 nan 0.000 0.440 387 A N 1.214 124.029 122.820 -0.008 0.000 1.908 387 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 387 A C 2.225 180.048 177.584 0.400 0.000 1.181 387 A CA 1.962 54.167 52.037 0.280 0.000 0.627 387 A CB -0.633 18.596 19.000 0.382 0.000 0.818 387 A HN 0.175 nan 8.150 nan 0.000 0.445 388 S N -0.127 115.712 115.700 0.231 0.000 2.359 388 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 388 S C 1.840 176.557 174.600 0.196 0.000 1.035 388 S CA 1.539 59.876 58.200 0.228 0.000 1.018 388 S CB -0.509 62.708 63.200 0.029 0.000 0.876 388 S HN 0.510 nan 8.310 nan 0.000 0.448 389 L N 1.111 122.341 121.223 0.012 0.000 2.042 389 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 389 L C 2.791 179.866 176.870 0.342 0.000 1.076 389 L CA 1.310 56.135 54.840 -0.025 0.000 0.749 389 L CB -0.714 41.050 42.059 -0.491 0.000 0.893 389 L HN 0.332 nan 8.230 nan 0.000 0.432 390 A N -0.383 122.683 122.820 0.411 0.000 1.877 390 A HA -0.273 4.046 4.320 -0.002 0.000 0.216 390 A C 2.179 179.928 177.584 0.273 0.000 1.186 390 A CA 1.652 53.924 52.037 0.392 0.000 0.620 390 A CB -0.861 18.361 19.000 0.371 0.000 0.822 390 A HN 0.386 nan 8.150 nan 0.000 0.443 391 F N 0.431 120.464 119.950 0.138 0.000 2.134 391 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 391 F C 1.948 177.853 175.800 0.175 0.000 1.097 391 F CA 1.667 59.720 58.000 0.089 0.000 1.264 391 F CB -0.217 38.839 39.000 0.092 0.000 1.001 391 F HN 0.134 nan 8.300 nan 0.000 0.479 392 L N -0.100 121.351 121.223 0.379 0.000 2.046 392 L HA -0.249 4.089 4.340 -0.002 0.000 0.208 392 L C 2.557 179.579 176.870 0.252 0.000 1.077 392 L CA 1.794 56.837 54.840 0.337 0.000 0.747 392 L CB -0.918 41.400 42.059 0.432 0.000 0.896 392 L HN 0.255 nan 8.230 nan 0.000 0.432 393 Q N 0.724 120.701 119.800 0.294 0.000 2.061 393 Q HA -0.292 4.047 4.340 -0.002 0.000 0.204 393 Q C 2.241 178.193 176.000 -0.080 0.000 0.984 393 Q CA 2.023 57.914 55.803 0.147 0.000 0.846 393 Q CB -0.008 28.841 28.738 0.185 0.000 0.902 393 Q HN 0.294 nan 8.270 nan 0.000 0.421 394 K N -0.963 119.310 120.400 -0.212 0.000 2.032 394 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 394 K C 1.663 177.904 176.600 -0.599 0.000 1.048 394 K CA 1.735 57.726 56.287 -0.493 0.000 0.927 394 K CB 0.015 32.053 32.500 -0.771 0.000 0.712 394 K HN 0.439 nan 8.250 nan 0.000 0.441 395 H N -0.873 118.042 119.070 -0.258 0.000 2.622 395 H HA 0.125 4.679 4.556 -0.002 0.000 0.269 395 H C 1.315 176.588 175.328 -0.091 0.000 0.977 395 H CA 0.463 56.371 56.048 -0.234 0.000 1.179 395 H CB 0.567 30.077 29.762 -0.420 0.000 1.458 395 H HN 0.182 nan 8.280 nan 0.000 0.531 396 L N -0.625 120.617 121.223 0.033 0.000 2.616 396 L HA 0.246 4.585 4.340 -0.002 0.000 0.229 396 L C 1.047 177.899 176.870 -0.030 0.000 1.110 396 L CA 0.356 55.228 54.840 0.054 0.000 0.884 396 L CB 0.441 42.583 42.059 0.138 0.000 1.115 396 L HN 0.236 nan 8.230 nan 0.000 0.481 397 G N 1.802 110.540 108.800 -0.102 0.000 2.272 397 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.280 397 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.280 397 G C 0.032 174.694 174.900 -0.397 0.000 1.067 397 G CA -0.143 44.830 45.100 -0.212 0.000 0.902 397 G HN 0.216 nan 8.290 nan 0.000 0.500 398 L N 0.338 121.388 121.223 -0.289 0.000 2.397 398 L HA 0.328 4.666 4.340 -0.002 0.000 0.271 398 L C 0.941 177.520 176.870 -0.486 0.000 1.148 398 L CA -0.719 53.927 54.840 -0.323 0.000 0.825 398 L CB 0.576 42.568 42.059 -0.112 0.000 1.117 398 L HN 0.233 nan 8.230 nan 0.000 0.456 399 H N 2.878 121.872 119.070 -0.127 0.000 2.498 399 H HA 0.310 4.864 4.556 -0.003 0.000 0.239 399 H C -0.302 174.904 175.328 -0.203 0.000 1.586 399 H CA -0.266 55.700 56.048 -0.137 0.000 1.164 399 H CB 0.018 29.726 29.762 -0.091 0.000 1.597 399 H HN 0.453 nan 8.280 nan 0.000 0.516 400 K N 0.872 121.088 120.400 -0.307 0.000 2.270 400 K HA 0.120 4.438 4.320 -0.002 0.000 0.248 400 K C 0.764 177.097 176.600 -0.446 0.000 1.076 400 K CA -0.536 55.446 56.287 -0.508 0.000 0.957 400 K CB 0.699 32.480 32.500 -1.197 0.000 1.400 400 K HN 0.246 nan 8.250 nan 0.000 0.573 401 D N -0.432 119.685 120.400 -0.472 0.000 2.501 401 D HA 0.070 4.708 4.640 -0.002 0.000 0.226 401 D C 0.513 176.685 176.300 -0.212 0.000 1.198 401 D CA -0.107 53.737 54.000 -0.261 0.000 0.830 401 D CB -0.201 40.498 40.800 -0.169 0.000 1.014 401 D HN 0.127 nan 8.370 nan 0.000 0.496 402 F N 1.819 121.696 119.950 -0.123 0.000 2.604 402 F HA 0.012 4.538 4.527 -0.001 0.000 0.298 402 F C 1.711 177.450 175.800 -0.103 0.000 1.131 402 F CA 0.034 57.982 58.000 -0.087 0.000 1.457 402 F CB -0.711 38.434 39.000 0.242 0.000 1.095 402 F HN 0.060 nan 8.300 nan 0.000 0.574 403 D N 0.867 121.271 120.400 0.008 0.000 2.350 403 D HA -0.233 4.405 4.640 -0.002 0.000 0.216 403 D C 1.690 177.930 176.300 -0.100 0.000 0.968 403 D CA 0.816 54.803 54.000 -0.020 0.000 0.894 403 D CB -0.978 39.791 40.800 -0.052 0.000 0.909 403 D HN 0.562 nan 8.370 nan 0.000 0.520 404 Q N -0.456 119.167 119.800 -0.295 0.000 2.368 404 Q HA -0.146 4.193 4.340 -0.002 0.000 0.210 404 Q C 0.644 176.445 176.000 -0.332 0.000 0.982 404 Q CA 0.853 56.407 55.803 -0.415 0.000 0.884 404 Q CB -0.452 27.876 28.738 -0.683 0.000 0.933 404 Q HN 0.378 nan 8.270 nan 0.000 0.460 405 W N 0.963 122.321 121.300 0.096 0.000 3.102 405 W HA 0.241 4.900 4.660 -0.001 0.000 0.401 405 W C 0.163 176.733 176.519 0.086 0.000 1.070 405 W CA -0.939 56.459 57.345 0.088 0.000 1.921 405 W CB 0.316 29.829 29.460 0.089 0.000 1.118 405 W HN 0.196 nan 8.180 nan 0.000 0.647 406 D N 0.529 121.045 120.400 0.193 0.000 2.158 406 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 406 D C 2.304 178.685 176.300 0.135 0.000 0.995 406 D CA 1.741 55.821 54.000 0.134 0.000 0.846 406 D CB -0.478 40.358 40.800 0.059 0.000 0.941 406 D HN 0.193 nan 8.370 nan 0.000 0.456 407 C N -0.104 119.280 119.300 0.140 0.000 2.419 407 C HA 0.020 4.479 4.460 -0.002 0.000 0.281 407 C C 2.666 177.747 174.990 0.152 0.000 1.336 407 C CA -0.116 58.978 59.018 0.127 0.000 1.770 407 C CB -1.497 26.311 27.740 0.113 0.000 1.929 407 C HN 0.243 nan 8.230 nan 0.000 0.509 408 L N 0.705 122.048 121.223 0.200 0.000 2.141 408 L HA -0.015 4.324 4.340 -0.002 0.000 0.209 408 L C 2.797 179.813 176.870 0.244 0.000 1.094 408 L CA 1.346 56.313 54.840 0.211 0.000 0.763 408 L CB -0.556 41.637 42.059 0.222 0.000 0.908 408 L HN 0.306 nan 8.230 nan 0.000 0.437 409 I N -0.139 120.550 120.570 0.197 0.000 2.361 409 I HA -0.220 3.948 4.170 -0.002 0.000 0.251 409 I C 1.930 178.122 176.117 0.124 0.000 1.133 409 I CA 1.026 62.373 61.300 0.078 0.000 1.413 409 I CB -0.232 37.720 38.000 -0.079 0.000 1.073 409 I HN 0.269 nan 8.210 nan 0.000 0.424 410 E N 0.807 121.085 120.200 0.129 0.000 2.489 410 E HA 0.093 4.441 4.350 -0.002 0.000 0.193 410 E C 1.487 178.169 176.600 0.137 0.000 1.057 410 E CA 0.599 57.073 56.400 0.124 0.000 0.866 410 E CB 0.085 29.843 29.700 0.096 0.000 0.916 410 E HN 0.508 nan 8.360 nan 0.000 0.500 411 G N 2.537 111.434 108.800 0.162 0.000 2.160 411 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.251 411 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.251 411 G C -0.108 174.856 174.900 0.107 0.000 1.008 411 G CA 0.410 45.595 45.100 0.142 0.000 0.724 411 G HN 0.244 nan 8.290 nan 0.000 0.514 412 D N 0.671 121.136 120.400 0.107 0.000 2.522 412 D HA 0.518 5.157 4.640 -0.002 0.000 0.218 412 D C -0.082 176.270 176.300 0.088 0.000 1.149 412 D CA 0.001 54.054 54.000 0.088 0.000 0.981 412 D CB 0.084 40.934 40.800 0.084 0.000 1.041 412 D HN 0.417 nan 8.370 nan 0.000 0.518 413 D N 0.479 120.924 120.400 0.075 0.000 2.663 413 D HA 0.086 4.725 4.640 -0.002 0.000 0.233 413 D C 0.638 176.968 176.300 0.051 0.000 1.240 413 D CA -0.444 53.596 54.000 0.068 0.000 0.774 413 D CB 1.133 41.976 40.800 0.072 0.000 1.443 413 D HN -0.030 nan 8.370 nan 0.000 0.441 414 E N 0.405 120.631 120.200 0.044 0.000 2.209 414 E HA -0.144 4.205 4.350 -0.002 0.000 0.196 414 E C 0.362 176.978 176.600 0.027 0.000 0.993 414 E CA 0.943 57.364 56.400 0.034 0.000 0.819 414 E CB -0.074 29.645 29.700 0.031 0.000 0.745 414 E HN 0.340 nan 8.360 nan 0.000 0.477 415 N N -0.308 118.407 118.700 0.025 0.000 2.238 415 N HA 0.180 4.919 4.740 -0.002 0.000 0.222 415 N C -0.659 174.858 175.510 0.013 0.000 1.133 415 N CA -0.175 52.882 53.050 0.012 0.000 0.854 415 N CB 0.671 39.159 38.487 0.002 0.000 1.041 415 N HN -0.075 nan 8.380 nan 0.000 0.510 416 L N 0.431 121.672 121.223 0.031 0.000 2.309 416 L HA 0.628 4.966 4.340 -0.002 0.000 0.261 416 L C -0.770 176.127 176.870 0.045 0.000 1.021 416 L CA -1.006 53.860 54.840 0.044 0.000 0.823 416 L CB 2.304 44.407 42.059 0.073 0.000 1.366 416 L HN -0.095 nan 8.230 nan 0.000 0.423 417 I N 2.413 123.014 120.570 0.051 0.000 2.466 417 I HA 0.333 4.501 4.170 -0.002 0.000 0.289 417 I C -2.357 173.805 176.117 0.075 0.000 1.026 417 I CA -1.985 59.345 61.300 0.049 0.000 1.078 417 I CB 2.434 40.451 38.000 0.028 0.000 1.249 417 I HN 0.250 nan 8.210 nan 0.000 0.429 418 P HA 0.169 nan 4.420 nan 0.000 0.271 418 P C 0.593 177.943 177.300 0.083 0.000 1.216 418 P CA 0.735 63.895 63.100 0.100 0.000 0.771 418 P CB 0.900 32.653 31.700 0.088 0.000 0.864 419 G N 2.234 111.099 108.800 0.108 0.000 2.536 419 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.280 419 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.280 419 G C -0.374 174.547 174.900 0.036 0.000 1.152 419 G CA 0.473 45.612 45.100 0.066 0.000 0.970 419 G HN 0.821 nan 8.290 nan 0.000 0.549 420 T N 0.226 114.777 114.554 -0.006 0.000 2.896 420 T HA 0.549 4.897 4.350 -0.002 0.000 0.297 420 T C 1.175 175.865 174.700 -0.017 0.000 1.108 420 T CA 0.539 62.628 62.100 -0.019 0.000 1.004 420 T CB 1.279 70.112 68.868 -0.058 0.000 1.159 420 T HN 1.114 nan 8.240 nan 0.000 0.499 421 N N 2.720 121.412 118.700 -0.014 0.000 2.412 421 N HA 0.023 4.761 4.740 -0.002 0.000 0.184 421 N C 0.398 175.903 175.510 -0.009 0.000 1.101 421 N CA 0.024 53.070 53.050 -0.008 0.000 0.881 421 N CB 0.048 38.532 38.487 -0.005 0.000 0.969 421 N HN 0.434 nan 8.380 nan 0.000 0.459 422 I N 2.088 122.644 120.570 -0.023 0.000 2.441 422 I HA 0.136 4.305 4.170 -0.002 0.000 0.287 422 I C -0.106 175.989 176.117 -0.036 0.000 1.049 422 I CA -0.628 60.657 61.300 -0.025 0.000 1.381 422 I CB 0.081 38.055 38.000 -0.043 0.000 1.409 422 I HN -0.034 nan 8.210 nan 0.000 0.523 423 N N 3.268 121.954 118.700 -0.024 0.000 2.455 423 N HA 0.387 5.125 4.740 -0.002 0.000 0.280 423 N C 0.021 175.509 175.510 -0.036 0.000 1.055 423 N CA -0.189 52.843 53.050 -0.029 0.000 0.961 423 N CB 1.195 39.672 38.487 -0.017 0.000 1.121 423 N HN 0.641 nan 8.380 nan 0.000 0.476 424 T N 0.565 115.089 114.554 -0.049 0.000 3.686 424 T HA 0.155 4.504 4.350 -0.002 0.000 0.248 424 T C -0.189 174.479 174.700 -0.053 0.000 1.090 424 T CA -0.530 61.540 62.100 -0.051 0.000 1.659 424 T CB -0.211 68.616 68.868 -0.067 0.000 0.780 424 T HN 0.316 nan 8.240 nan 0.000 0.632 425 T N 0.000 114.530 114.554 -0.040 0.000 3.816 425 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 425 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 425 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658