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 2c6s_1_K DATA FIRST_RESID 49 DATA SEQUENCE TGGRNSIRYS ELAPLFDTTR VYLVDNKSTD VASLNYQNDH SNFLTTVIQN DATA SEQUENCE NDYSPGEAST QTINLDDRSH WGGDLKTILH TNMPNVNEFM FTNKFKARVM DATA SEQUENCE VSRSLTKDKQ VELKYEWVEF TLPEGNYSET MTIDLMNNAI VEHYLKVGRQ DATA SEQUENCE NGVLESDIGV KFDTRNFRLG FDPVTGLVMP GVYTNEAFHP DIILLPGCGV DATA SEQUENCE DFTHSRLSNL LGIRKRQPFQ EGFRITYDDL EGGNIPALLD VDAYQASLXX DATA SEQUENCE XXXXXXXXXX XXXLKPVIKP LTEDSKKRSY NLISNDSTFT QYRSWYLAYN DATA SEQUENCE YGDPQTGIRS WTLLCTPDVT CGSEQVYWSL PDMMQDPVTF RSTSQISNFP DATA SEQUENCE VVGAELLPVH SKSFYNDQAV YSQLIRQFTS LTHVFNRFPE NQILARPPAP DATA SEQUENCE TITTVSENVP ALTDHGTLPL RNSIGGVQRV TITDARRRTC PYVYKALGIV DATA SEQUENCE SPRVLSSRT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.680 174.700 -0.034 0.000 1.109 49 T CA 0.000 62.061 62.100 -0.066 0.000 1.349 49 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 50 G N 1.243 110.036 108.800 -0.011 0.000 2.559 50 G HA2 0.318 4.277 3.960 -0.001 0.000 0.216 50 G HA3 0.318 4.277 3.960 -0.001 0.000 0.216 50 G C 1.065 175.976 174.900 0.017 0.000 1.126 50 G CA 1.122 46.233 45.100 0.018 0.000 0.778 50 G HN 0.675 nan 8.290 nan 0.000 0.543 51 G N 0.334 109.124 108.800 -0.015 0.000 2.961 51 G HA2 0.186 4.145 3.960 -0.001 0.000 0.150 51 G HA3 0.186 4.145 3.960 -0.001 0.000 0.150 51 G C 0.252 175.130 174.900 -0.036 0.000 1.864 51 G CA -0.487 44.596 45.100 -0.029 0.000 0.992 51 G HN 0.183 nan 8.290 nan 0.000 0.458 52 R N 1.765 122.229 120.500 -0.061 0.000 2.215 52 R HA 0.219 4.558 4.340 -0.001 0.000 0.337 52 R C -0.621 175.654 176.300 -0.042 0.000 1.010 52 R CA -0.329 55.737 56.100 -0.057 0.000 0.871 52 R CB 0.607 30.872 30.300 -0.059 0.000 1.134 52 R HN 0.639 nan 8.270 nan 0.000 0.477 53 N N -0.874 117.848 118.700 0.037 0.000 2.351 53 N HA 0.031 4.770 4.740 -0.001 0.000 0.254 53 N C -0.714 175.038 175.510 0.403 0.000 1.241 53 N CA -0.462 52.696 53.050 0.180 0.000 0.883 53 N CB 0.700 39.265 38.487 0.130 0.000 1.202 53 N HN 0.025 nan 8.380 nan 0.000 0.512 54 S N 0.790 116.630 115.700 0.233 0.000 2.548 54 S HA 0.364 4.833 4.470 -0.001 0.000 0.277 54 S C 0.203 174.896 174.600 0.154 0.000 1.315 54 S CA -0.331 57.937 58.200 0.113 0.000 1.050 54 S CB 0.581 63.751 63.200 -0.050 0.000 0.918 54 S HN 0.285 nan 8.310 nan 0.000 0.497 55 I N 3.598 124.220 120.570 0.087 0.000 2.464 55 I HA 0.334 4.504 4.170 -0.001 0.000 0.277 55 I C 0.114 176.232 176.117 0.000 0.000 1.040 55 I CA -0.274 61.000 61.300 -0.043 0.000 1.153 55 I CB 0.830 38.739 38.000 -0.151 0.000 1.274 55 I HN 0.325 nan 8.210 nan 0.000 0.469 56 R N 3.629 124.123 120.500 -0.009 0.000 2.407 56 R HA 0.399 4.738 4.340 -0.001 0.000 0.303 56 R C -0.535 175.787 176.300 0.036 0.000 0.981 56 R CA -0.534 55.573 56.100 0.012 0.000 0.905 56 R CB 2.139 32.425 30.300 -0.022 0.000 1.099 56 R HN 0.404 nan 8.270 nan 0.000 0.459 57 Y N 1.071 121.337 120.300 -0.057 0.000 3.052 57 Y HA 0.209 4.758 4.550 -0.001 0.000 0.468 57 Y C 1.312 177.172 175.900 -0.067 0.000 1.283 57 Y CA -0.185 57.872 58.100 -0.072 0.000 1.807 57 Y CB -0.247 38.177 38.460 -0.059 0.000 1.580 57 Y HN 0.533 nan 8.280 nan 0.000 0.782 58 S N -0.352 114.514 115.700 -1.389 0.000 2.646 58 S HA 0.078 4.547 4.470 -0.001 0.000 0.192 58 S C 0.541 174.906 174.600 -0.391 0.000 1.218 58 S CA 0.217 57.920 58.200 -0.829 0.000 1.545 58 S CB -0.508 62.114 63.200 -0.964 0.000 0.737 58 S HN 0.533 nan 8.310 nan 0.000 0.467 59 E N 0.906 120.953 120.200 -0.256 0.000 2.301 59 E HA 0.126 4.475 4.350 -0.001 0.000 0.195 59 E C 0.282 176.856 176.600 -0.044 0.000 1.171 59 E CA -0.210 56.129 56.400 -0.103 0.000 1.142 59 E CB -0.056 29.619 29.700 -0.042 0.000 1.218 59 E HN 0.242 nan 8.360 nan 0.000 0.448 60 L N 0.396 121.587 121.223 -0.053 0.000 2.543 60 L HA 0.422 4.761 4.340 -0.001 0.000 0.181 60 L C -0.101 176.806 176.870 0.063 0.000 1.437 60 L CA 0.132 55.017 54.840 0.075 0.000 3.059 60 L CB 0.192 42.406 42.059 0.259 0.000 2.916 60 L HN 0.017 nan 8.230 nan 0.000 1.037 61 A N -0.894 121.984 122.820 0.096 0.000 2.422 61 A HA 0.736 5.056 4.320 -0.001 0.000 0.302 61 A C -2.635 175.009 177.584 0.099 0.000 1.041 61 A CA -1.261 50.828 52.037 0.086 0.000 0.708 61 A CB 0.778 19.829 19.000 0.085 0.000 1.257 61 A HN 0.296 nan 8.150 nan 0.000 0.414 62 P HA 0.430 nan 4.420 nan 0.000 0.281 62 P C -1.059 176.402 177.300 0.268 0.000 1.286 62 P CA 0.173 63.368 63.100 0.157 0.000 0.772 62 P CB 0.436 32.204 31.700 0.114 0.000 0.862 63 L N 5.488 126.841 121.223 0.217 0.000 2.335 63 L HA 0.393 4.732 4.340 -0.001 0.000 0.268 63 L C -0.005 177.026 176.870 0.268 0.000 1.037 63 L CA -0.559 54.388 54.840 0.177 0.000 0.895 63 L CB -0.334 41.766 42.059 0.069 0.000 1.266 63 L HN 0.328 nan 8.230 nan 0.000 0.439 64 F N 0.151 120.124 119.950 0.038 0.000 2.410 64 F HA 0.653 5.179 4.527 -0.001 0.000 0.348 64 F C 0.056 175.905 175.800 0.081 0.000 1.106 64 F CA -0.956 57.088 58.000 0.072 0.000 1.163 64 F CB 0.658 39.702 39.000 0.074 0.000 1.129 64 F HN 0.322 nan 8.300 nan 0.000 0.516 65 D N 1.616 122.218 120.400 0.336 0.000 9.781 65 D HA -0.171 4.468 4.640 -0.001 0.000 0.283 65 D C -0.121 176.283 176.300 0.174 0.000 2.757 65 D CA 0.938 55.092 54.000 0.256 0.000 2.589 65 D CB -0.326 40.564 40.800 0.151 0.000 1.049 65 D HN 1.200 nan 8.370 nan 0.000 0.767 66 T N 1.001 115.683 114.554 0.214 0.000 0.591 66 T HA -0.124 4.225 4.350 -0.001 0.000 0.770 66 T C -0.149 174.556 174.700 0.008 0.000 0.992 66 T CA 2.038 64.201 62.100 0.104 0.000 4.050 66 T CB -0.074 68.857 68.868 0.105 0.000 2.288 66 T HN 0.648 nan 8.240 nan 0.000 0.397 67 T N 4.401 118.922 114.554 -0.056 0.000 2.645 67 T HA 0.678 5.028 4.350 -0.001 0.000 0.300 67 T C -1.466 173.151 174.700 -0.138 0.000 1.210 67 T CA -0.976 61.067 62.100 -0.095 0.000 1.034 67 T CB 0.940 69.743 68.868 -0.109 0.000 1.537 67 T HN 0.658 nan 8.240 nan 0.000 0.492 68 R N 1.524 121.897 120.500 -0.212 0.000 2.445 68 R HA 0.631 4.970 4.340 -0.001 0.000 0.308 68 R C -0.721 175.292 176.300 -0.478 0.000 0.961 68 R CA -0.554 55.362 56.100 -0.307 0.000 0.862 68 R CB 1.057 31.158 30.300 -0.333 0.000 1.144 68 R HN 0.551 nan 8.270 nan 0.000 0.447 69 V N 0.326 120.029 119.914 -0.351 0.000 2.581 69 V HA 0.621 4.740 4.120 -0.001 0.000 0.303 69 V C -0.664 175.350 176.094 -0.133 0.000 1.041 69 V CA -1.016 61.096 62.300 -0.314 0.000 0.907 69 V CB 1.646 33.354 31.823 -0.192 0.000 0.994 69 V HN 0.621 nan 8.190 nan 0.000 0.442 70 Y N 3.205 123.454 120.300 -0.085 0.000 2.331 70 Y HA 0.644 5.193 4.550 -0.001 0.000 0.334 70 Y C -0.317 175.544 175.900 -0.065 0.000 0.960 70 Y CA -1.070 56.991 58.100 -0.064 0.000 1.130 70 Y CB 2.179 40.612 38.460 -0.045 0.000 1.164 70 Y HN 0.518 nan 8.280 nan 0.000 0.458 71 L N 5.880 127.161 121.223 0.096 0.000 2.288 71 L HA 0.427 4.766 4.340 -0.001 0.000 0.283 71 L C -0.655 176.253 176.870 0.062 0.000 1.072 71 L CA -0.691 54.154 54.840 0.008 0.000 0.862 71 L CB 0.227 42.249 42.059 -0.061 0.000 1.245 71 L HN 0.357 nan 8.230 nan 0.000 0.432 72 V N -1.219 118.749 119.914 0.089 0.000 2.540 72 V HA 0.372 4.491 4.120 -0.001 0.000 0.302 72 V C 0.493 176.760 176.094 0.290 0.000 1.035 72 V CA -0.724 61.670 62.300 0.158 0.000 0.873 72 V CB 1.693 33.563 31.823 0.079 0.000 0.992 72 V HN 0.687 nan 8.190 nan 0.000 0.428 73 D N 2.346 123.014 120.400 0.447 0.000 2.213 73 D HA -0.134 4.505 4.640 -0.001 0.000 0.205 73 D C 1.164 177.610 176.300 0.242 0.000 0.961 73 D CA 0.924 55.214 54.000 0.484 0.000 0.853 73 D CB 0.173 41.179 40.800 0.344 0.000 0.967 73 D HN 0.625 nan 8.370 nan 0.000 0.496 74 N N 0.220 119.027 118.700 0.178 0.000 2.571 74 N HA -0.043 4.696 4.740 -0.001 0.000 0.189 74 N C 0.118 175.678 175.510 0.083 0.000 1.154 74 N CA 0.123 53.239 53.050 0.111 0.000 0.907 74 N CB 0.113 38.644 38.487 0.073 0.000 0.977 74 N HN -0.023 nan 8.380 nan 0.000 0.449 75 K N 0.908 121.364 120.400 0.093 0.000 2.402 75 K HA 0.001 4.320 4.320 -0.001 0.000 0.279 75 K C 0.653 177.287 176.600 0.058 0.000 1.082 75 K CA 0.167 56.496 56.287 0.069 0.000 1.080 75 K CB 0.625 33.167 32.500 0.071 0.000 0.899 75 K HN 0.105 nan 8.250 nan 0.000 0.469 76 S N 1.986 117.713 115.700 0.045 0.000 2.387 76 S HA -0.158 4.311 4.470 -0.001 0.000 0.230 76 S C 1.735 176.355 174.600 0.033 0.000 1.035 76 S CA 2.143 60.365 58.200 0.037 0.000 1.014 76 S CB 0.016 63.233 63.200 0.029 0.000 0.836 76 S HN 0.774 nan 8.310 nan 0.000 0.466 77 T N 1.581 116.154 114.554 0.032 0.000 2.701 77 T HA -0.141 4.209 4.350 -0.001 0.000 0.263 77 T C 1.529 176.243 174.700 0.023 0.000 1.040 77 T CA 1.459 63.575 62.100 0.026 0.000 1.147 77 T CB -0.715 68.171 68.868 0.030 0.000 0.865 77 T HN 0.609 nan 8.240 nan 0.000 0.426 78 D N 1.371 121.792 120.400 0.035 0.000 2.277 78 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 78 D C 2.027 178.352 176.300 0.042 0.000 0.962 78 D CA 0.174 54.196 54.000 0.036 0.000 0.865 78 D CB -0.951 39.874 40.800 0.042 0.000 0.939 78 D HN 0.326 nan 8.370 nan 0.000 0.510 79 V N 0.701 120.646 119.914 0.051 0.000 2.453 79 V HA -0.240 3.880 4.120 -0.001 0.000 0.252 79 V C 2.561 178.691 176.094 0.060 0.000 1.068 79 V CA 1.917 64.253 62.300 0.061 0.000 1.070 79 V CB -0.680 31.179 31.823 0.061 0.000 0.664 79 V HN 0.445 nan 8.190 nan 0.000 0.461 80 A N -1.161 121.669 122.820 0.016 0.000 1.861 80 A HA -0.105 4.214 4.320 -0.001 0.000 0.212 80 A C 2.458 179.963 177.584 -0.132 0.000 1.199 80 A CA 1.680 53.682 52.037 -0.058 0.000 0.613 80 A CB -0.614 18.349 19.000 -0.061 0.000 0.846 80 A HN 0.490 nan 8.150 nan 0.000 0.446 81 S N -0.490 115.168 115.700 -0.071 0.000 2.368 81 S HA 0.112 4.581 4.470 -0.001 0.000 0.224 81 S C 0.629 175.203 174.600 -0.043 0.000 1.029 81 S CA 1.316 59.474 58.200 -0.070 0.000 0.988 81 S CB -0.540 62.641 63.200 -0.032 0.000 0.838 81 S HN 0.525 nan 8.310 nan 0.000 0.462 82 L N -1.298 119.927 121.223 0.004 0.000 2.359 82 L HA 0.644 4.983 4.340 -0.001 0.000 0.256 82 L C -0.104 176.813 176.870 0.079 0.000 1.026 82 L CA -1.104 53.760 54.840 0.041 0.000 0.828 82 L CB 1.017 43.099 42.059 0.038 0.000 1.406 82 L HN -0.105 nan 8.230 nan 0.000 0.413 83 N N -1.113 117.649 118.700 0.103 0.000 2.965 83 N HA -0.324 4.415 4.740 -0.001 0.000 0.232 83 N C 0.782 176.373 175.510 0.134 0.000 0.913 83 N CA 1.674 54.790 53.050 0.109 0.000 0.981 83 N CB -1.389 37.157 38.487 0.097 0.000 1.077 83 N HN 0.943 nan 8.380 nan 0.000 0.589 84 Y N 2.077 122.378 120.300 0.001 0.000 2.062 84 Y HA -0.246 4.304 4.550 -0.001 0.000 0.276 84 Y C 2.139 178.029 175.900 -0.017 0.000 1.189 84 Y CA 2.814 60.910 58.100 -0.007 0.000 1.130 84 Y CB -0.128 38.332 38.460 -0.000 0.000 0.959 84 Y HN 0.432 nan 8.280 nan 0.000 0.499 85 Q N 0.478 120.356 119.800 0.129 0.000 2.341 85 Q HA 0.274 4.614 4.340 -0.001 0.000 0.325 85 Q C -0.989 175.008 176.000 -0.005 0.000 0.920 85 Q CA -0.247 55.547 55.803 -0.014 0.000 1.065 85 Q CB -0.068 28.659 28.738 -0.018 0.000 1.218 85 Q HN 0.352 nan 8.270 nan 0.000 0.434 86 N N 1.476 120.174 118.700 -0.003 0.000 2.321 86 N HA 0.216 4.955 4.740 -0.001 0.000 0.290 86 N C -1.053 174.406 175.510 -0.085 0.000 1.212 86 N CA -0.262 52.780 53.050 -0.013 0.000 0.767 86 N CB 2.049 40.566 38.487 0.050 0.000 1.494 86 N HN 0.294 nan 8.380 nan 0.000 0.479 87 D N -0.815 119.520 120.400 -0.109 0.000 2.509 87 D HA 0.172 4.811 4.640 -0.001 0.000 0.275 87 D C 0.298 176.387 176.300 -0.352 0.000 1.189 87 D CA 0.336 54.223 54.000 -0.188 0.000 1.098 87 D CB 0.083 40.812 40.800 -0.119 0.000 1.177 87 D HN 0.519 nan 8.370 nan 0.000 0.599 88 H N -2.019 116.893 119.070 -0.265 0.000 2.648 88 H HA 0.206 4.762 4.556 -0.001 0.000 0.265 88 H C 1.127 176.205 175.328 -0.417 0.000 0.961 88 H CA 0.686 56.422 56.048 -0.519 0.000 1.185 88 H CB 0.502 30.071 29.762 -0.321 0.000 1.449 88 H HN 0.300 nan 8.280 nan 0.000 0.523 89 S N 0.225 115.888 115.700 -0.062 0.000 2.614 89 S HA 0.066 4.536 4.470 -0.001 0.000 0.230 89 S C 0.195 174.863 174.600 0.113 0.000 0.952 89 S CA -0.379 57.831 58.200 0.016 0.000 0.949 89 S CB -0.194 63.000 63.200 -0.010 0.000 0.786 89 S HN 0.352 nan 8.310 nan 0.000 0.478 90 N N 0.608 119.412 118.700 0.173 0.000 3.127 90 N HA 0.339 5.079 4.740 -0.001 0.000 0.239 90 N C -1.033 174.706 175.510 0.382 0.000 1.200 90 N CA -0.680 52.537 53.050 0.278 0.000 0.924 90 N CB 0.312 38.881 38.487 0.136 0.000 1.583 90 N HN 0.430 nan 8.380 nan 0.000 0.645 91 F N 0.444 120.425 119.950 0.051 0.000 2.779 91 F HA 0.709 5.235 4.527 -0.001 0.000 0.316 91 F C -1.792 174.029 175.800 0.034 0.000 1.164 91 F CA -1.419 56.600 58.000 0.032 0.000 0.924 91 F CB 1.355 40.365 39.000 0.018 0.000 1.348 91 F HN 0.051 nan 8.300 nan 0.000 0.467 92 L N 1.460 122.762 121.223 0.131 0.000 2.346 92 L HA 0.741 5.081 4.340 -0.001 0.000 0.276 92 L C -0.676 176.163 176.870 -0.053 0.000 1.006 92 L CA -0.705 54.114 54.840 -0.034 0.000 0.817 92 L CB 2.028 44.100 42.059 0.021 0.000 1.272 92 L HN 0.681 nan 8.230 nan 0.000 0.421 93 T N -0.019 114.455 114.554 -0.133 0.000 2.863 93 T HA 0.401 4.750 4.350 -0.001 0.000 0.285 93 T C -0.090 174.580 174.700 -0.049 0.000 1.009 93 T CA -0.567 61.490 62.100 -0.072 0.000 0.989 93 T CB 1.727 70.521 68.868 -0.122 0.000 1.004 93 T HN 0.710 nan 8.240 nan 0.000 0.455 94 T N 0.652 115.197 114.554 -0.014 0.000 2.727 94 T HA 0.286 4.635 4.350 -0.001 0.000 0.295 94 T C 0.967 175.649 174.700 -0.031 0.000 0.915 94 T CA -0.625 61.463 62.100 -0.020 0.000 1.066 94 T CB 0.078 68.945 68.868 -0.001 0.000 0.891 94 T HN 0.271 nan 8.240 nan 0.000 0.516 95 V N 4.028 123.906 119.914 -0.060 0.000 3.649 95 V HA 0.221 4.340 4.120 -0.001 0.000 0.275 95 V C 1.006 177.022 176.094 -0.131 0.000 1.281 95 V CA 0.164 62.416 62.300 -0.081 0.000 1.143 95 V CB -0.742 31.023 31.823 -0.095 0.000 0.892 95 V HN 0.870 nan 8.190 nan 0.000 0.441 96 I N 1.277 121.773 120.570 -0.123 0.000 2.260 96 I HA 0.145 4.314 4.170 -0.001 0.000 0.297 96 I C 0.556 176.609 176.117 -0.106 0.000 1.143 96 I CA 0.019 61.208 61.300 -0.184 0.000 1.271 96 I CB 0.753 38.675 38.000 -0.130 0.000 1.461 96 I HN 0.177 nan 8.210 nan 0.000 0.530 97 Q N 3.633 123.361 119.800 -0.121 0.000 2.404 97 Q HA 0.102 4.441 4.340 -0.001 0.000 0.272 97 Q C 0.002 175.988 176.000 -0.024 0.000 0.939 97 Q CA 0.063 55.842 55.803 -0.039 0.000 0.945 97 Q CB -0.479 28.259 28.738 -0.001 0.000 1.195 97 Q HN 0.403 nan 8.270 nan 0.000 0.415 98 N N 0.401 119.107 118.700 0.009 0.000 2.425 98 N HA 0.053 4.793 4.740 -0.001 0.000 0.268 98 N C 0.309 175.905 175.510 0.144 0.000 0.991 98 N CA -0.071 53.045 53.050 0.109 0.000 0.931 98 N CB 0.966 39.609 38.487 0.259 0.000 1.130 98 N HN 0.218 nan 8.380 nan 0.000 0.493 99 N N 2.961 121.712 118.700 0.085 0.000 2.104 99 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 99 N C 0.021 175.548 175.510 0.027 0.000 1.024 99 N CA 1.528 54.608 53.050 0.049 0.000 0.853 99 N CB 0.129 38.629 38.487 0.022 0.000 1.008 99 N HN 0.512 nan 8.380 nan 0.000 0.424 100 D N -1.261 119.125 120.400 -0.023 0.000 2.338 100 D HA 0.046 4.685 4.640 -0.001 0.000 0.239 100 D C -0.844 175.279 176.300 -0.295 0.000 1.095 100 D CA 0.541 54.430 54.000 -0.185 0.000 0.888 100 D CB 0.021 40.630 40.800 -0.317 0.000 0.899 100 D HN 0.408 nan 8.370 nan 0.000 0.525 101 Y N -0.580 119.737 120.300 0.028 0.000 2.485 101 Y HA 0.350 4.899 4.550 -0.001 0.000 0.345 101 Y C 0.564 176.475 175.900 0.018 0.000 0.998 101 Y CA -1.273 56.845 58.100 0.029 0.000 1.059 101 Y CB 1.587 40.077 38.460 0.050 0.000 1.234 101 Y HN -0.379 nan 8.280 nan 0.000 0.461 102 S N 4.189 120.014 115.700 0.209 0.000 2.498 102 S HA 0.035 4.504 4.470 -0.001 0.000 0.281 102 S C -1.771 172.886 174.600 0.094 0.000 1.265 102 S CA -0.903 57.364 58.200 0.111 0.000 1.071 102 S CB 0.517 63.769 63.200 0.086 0.000 0.894 102 S HN 0.460 nan 8.310 nan 0.000 0.491 103 P HA 0.001 nan 4.420 nan 0.000 0.228 103 P C 1.387 178.703 177.300 0.025 0.000 1.151 103 P CA 0.499 63.625 63.100 0.043 0.000 0.770 103 P CB 0.033 31.752 31.700 0.031 0.000 0.786 104 G N 0.423 109.238 108.800 0.025 0.000 2.425 104 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.213 104 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.213 104 G C 1.426 176.334 174.900 0.014 0.000 1.201 104 G CA 0.178 45.287 45.100 0.015 0.000 0.799 104 G HN 0.249 nan 8.290 nan 0.000 0.534 105 E N 1.323 121.541 120.200 0.030 0.000 2.516 105 E HA 0.109 4.459 4.350 -0.001 0.000 0.199 105 E C 2.338 178.937 176.600 -0.001 0.000 1.069 105 E CA 0.635 57.051 56.400 0.028 0.000 0.876 105 E CB -0.079 29.659 29.700 0.062 0.000 0.843 105 E HN 0.315 nan 8.360 nan 0.000 0.530 106 A N 0.765 123.584 122.820 -0.001 0.000 1.930 106 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 106 A C 2.336 179.888 177.584 -0.053 0.000 1.176 106 A CA 1.375 53.386 52.037 -0.043 0.000 0.632 106 A CB -0.578 18.418 19.000 -0.007 0.000 0.819 106 A HN 0.445 nan 8.150 nan 0.000 0.445 107 S N 0.325 116.006 115.700 -0.032 0.000 2.380 107 S HA -0.252 4.218 4.470 -0.001 0.000 0.229 107 S C 1.872 176.447 174.600 -0.041 0.000 1.043 107 S CA 2.255 60.435 58.200 -0.034 0.000 1.038 107 S CB -1.637 61.550 63.200 -0.022 0.000 0.872 107 S HN 0.561 nan 8.310 nan 0.000 0.456 108 T N 2.083 116.610 114.554 -0.044 0.000 2.653 108 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 108 T C 0.902 175.559 174.700 -0.071 0.000 1.035 108 T CA 1.618 63.686 62.100 -0.053 0.000 1.154 108 T CB -0.627 68.208 68.868 -0.054 0.000 0.862 108 T HN 0.659 nan 8.240 nan 0.000 0.441 109 Q N 1.675 121.417 119.800 -0.095 0.000 2.394 109 Q HA 0.393 4.733 4.340 -0.001 0.000 0.248 109 Q C -0.071 175.906 176.000 -0.039 0.000 0.992 109 Q CA -0.060 55.684 55.803 -0.099 0.000 0.888 109 Q CB 0.562 29.225 28.738 -0.125 0.000 1.257 109 Q HN 0.414 nan 8.270 nan 0.000 0.462 110 T N -0.939 113.595 114.554 -0.033 0.000 2.856 110 T HA 0.373 4.722 4.350 -0.001 0.000 0.283 110 T C 0.721 175.440 174.700 0.032 0.000 1.008 110 T CA -0.847 61.240 62.100 -0.022 0.000 0.997 110 T CB 1.049 69.888 68.868 -0.048 0.000 0.992 110 T HN 0.364 nan 8.240 nan 0.000 0.454 111 I N 1.020 121.589 120.570 -0.002 0.000 2.286 111 I HA -0.051 4.119 4.170 -0.001 0.000 0.245 111 I C 0.448 176.541 176.117 -0.040 0.000 1.104 111 I CA 0.965 62.261 61.300 -0.007 0.000 1.397 111 I CB -1.060 36.885 38.000 -0.091 0.000 1.072 111 I HN 0.807 nan 8.210 nan 0.000 0.417 112 N N 1.902 120.557 118.700 -0.075 0.000 2.537 112 N HA -0.200 4.539 4.740 -0.001 0.000 0.286 112 N C -0.479 174.941 175.510 -0.149 0.000 1.245 112 N CA 0.391 53.389 53.050 -0.087 0.000 0.704 112 N CB -1.487 36.966 38.487 -0.056 0.000 0.910 112 N HN 0.235 nan 8.380 nan 0.000 0.542 113 L N 0.731 121.801 121.223 -0.255 0.000 2.417 113 L HA 0.169 4.508 4.340 -0.001 0.000 0.268 113 L C 1.349 178.202 176.870 -0.029 0.000 1.158 113 L CA -0.231 54.317 54.840 -0.487 0.000 0.819 113 L CB 0.404 41.840 42.059 -1.039 0.000 1.112 113 L HN 0.282 nan 8.230 nan 0.000 0.458 114 D N 1.936 122.547 120.400 0.352 0.000 2.493 114 D HA -0.079 4.560 4.640 -0.001 0.000 0.240 114 D C -0.182 176.351 176.300 0.388 0.000 1.142 114 D CA -0.098 54.141 54.000 0.398 0.000 0.872 114 D CB 0.923 41.947 40.800 0.373 0.000 1.173 114 D HN 0.508 nan 8.370 nan 0.000 0.467 115 D N 2.787 123.271 120.400 0.139 0.000 2.881 115 D HA 0.053 4.692 4.640 -0.001 0.000 0.240 115 D C 0.886 177.169 176.300 -0.030 0.000 1.249 115 D CA -0.128 53.899 54.000 0.044 0.000 0.839 115 D CB 0.094 40.906 40.800 0.019 0.000 1.042 115 D HN 0.286 nan 8.370 nan 0.000 0.475 116 R N -0.483 119.986 120.500 -0.052 0.000 2.412 116 R HA 0.170 4.509 4.340 -0.001 0.000 0.212 116 R C -0.114 176.074 176.300 -0.186 0.000 0.878 116 R CA 0.187 56.226 56.100 -0.102 0.000 1.022 116 R CB 0.689 30.946 30.300 -0.072 0.000 1.265 116 R HN 0.208 nan 8.270 nan 0.000 0.620 117 S N -0.232 115.298 115.700 -0.283 0.000 2.542 117 S HA 0.412 4.881 4.470 -0.001 0.000 0.293 117 S C -0.860 173.402 174.600 -0.564 0.000 1.089 117 S CA -0.962 56.990 58.200 -0.413 0.000 0.961 117 S CB 1.868 64.784 63.200 -0.474 0.000 1.062 117 S HN 0.065 nan 8.310 nan 0.000 0.483 118 H N 0.531 119.457 119.070 -0.240 0.000 2.767 118 H HA 0.189 4.744 4.556 -0.001 0.000 0.316 118 H C -0.940 174.272 175.328 -0.193 0.000 1.059 118 H CA 0.211 56.184 56.048 -0.124 0.000 1.461 118 H CB 0.355 30.088 29.762 -0.048 0.000 1.475 118 H HN 0.612 nan 8.280 nan 0.000 0.531 119 W N 1.523 122.867 121.300 0.073 0.000 2.436 119 W HA 0.476 5.135 4.660 -0.001 0.000 0.347 119 W C 0.730 177.284 176.519 0.059 0.000 1.136 119 W CA -0.332 57.041 57.345 0.045 0.000 1.286 119 W CB 1.296 30.764 29.460 0.014 0.000 1.253 119 W HN 0.625 nan 8.180 nan 0.000 0.617 120 G N -0.392 108.616 108.800 0.347 0.000 2.714 120 G HA2 0.702 4.661 3.960 -0.001 0.000 0.292 120 G HA3 0.702 4.661 3.960 -0.001 0.000 0.292 120 G C -1.373 173.629 174.900 0.171 0.000 1.308 120 G CA -0.932 44.287 45.100 0.199 0.000 0.964 120 G HN 0.693 nan 8.290 nan 0.000 0.484 121 G N -0.285 108.570 108.800 0.091 0.000 2.719 121 G HA2 0.466 4.426 3.960 -0.001 0.000 0.298 121 G HA3 0.466 4.426 3.960 -0.001 0.000 0.298 121 G C -1.559 173.359 174.900 0.031 0.000 1.433 121 G CA -0.473 44.657 45.100 0.049 0.000 1.034 121 G HN 0.397 nan 8.290 nan 0.000 0.517 122 D N 0.979 121.396 120.400 0.027 0.000 2.371 122 D HA 0.248 4.887 4.640 -0.001 0.000 0.256 122 D C -0.405 175.895 176.300 -0.001 0.000 1.193 122 D CA -0.003 54.008 54.000 0.018 0.000 0.881 122 D CB 1.559 42.371 40.800 0.020 0.000 1.143 122 D HN 0.208 nan 8.370 nan 0.000 0.473 123 L N 4.055 125.275 121.223 -0.005 0.000 2.305 123 L HA 0.404 4.744 4.340 -0.001 0.000 0.284 123 L C -0.678 176.177 176.870 -0.024 0.000 1.013 123 L CA -0.316 54.502 54.840 -0.037 0.000 0.819 123 L CB 0.947 42.961 42.059 -0.075 0.000 1.227 123 L HN 0.165 nan 8.230 nan 0.000 0.417 124 K N 3.212 123.582 120.400 -0.050 0.000 2.259 124 K HA 0.787 5.106 4.320 -0.001 0.000 0.252 124 K C -1.004 175.533 176.600 -0.105 0.000 0.936 124 K CA -0.743 55.517 56.287 -0.044 0.000 0.810 124 K CB 2.119 34.605 32.500 -0.023 0.000 1.143 124 K HN 0.701 nan 8.250 nan 0.000 0.427 125 T N -0.839 113.664 114.554 -0.084 0.000 2.916 125 T HA 0.546 4.896 4.350 -0.001 0.000 0.298 125 T C -0.217 174.514 174.700 0.052 0.000 1.031 125 T CA -0.762 61.248 62.100 -0.150 0.000 0.993 125 T CB 0.950 69.503 68.868 -0.526 0.000 1.045 125 T HN 0.397 nan 8.240 nan 0.000 0.454 126 I N 3.042 123.674 120.570 0.103 0.000 2.405 126 I HA 0.398 4.567 4.170 -0.001 0.000 0.280 126 I C -0.922 175.348 176.117 0.255 0.000 1.027 126 I CA -0.818 60.568 61.300 0.143 0.000 1.161 126 I CB 1.327 39.363 38.000 0.060 0.000 1.300 126 I HN 0.482 nan 8.210 nan 0.000 0.463 127 L N 7.178 128.589 121.223 0.312 0.000 2.329 127 L HA 0.554 4.893 4.340 -0.001 0.000 0.279 127 L C -0.887 176.145 176.870 0.269 0.000 1.014 127 L CA -0.072 54.968 54.840 0.334 0.000 0.814 127 L CB 1.259 43.560 42.059 0.403 0.000 1.257 127 L HN 0.515 nan 8.230 nan 0.000 0.424 128 H N 2.512 121.644 119.070 0.103 0.000 2.865 128 H HA 0.528 5.083 4.556 -0.001 0.000 0.362 128 H C -1.501 173.878 175.328 0.085 0.000 1.114 128 H CA -0.361 55.734 56.048 0.079 0.000 1.208 128 H CB 1.814 31.611 29.762 0.058 0.000 1.727 128 H HN 0.772 nan 8.280 nan 0.000 0.534 129 T N 1.099 115.582 114.554 -0.119 0.000 2.930 129 T HA 0.279 4.629 4.350 -0.001 0.000 0.290 129 T C 0.250 174.780 174.700 -0.283 0.000 1.052 129 T CA -1.058 60.971 62.100 -0.118 0.000 1.017 129 T CB 1.843 70.688 68.868 -0.038 0.000 1.137 129 T HN 0.712 nan 8.240 nan 0.000 0.511 130 N N 0.064 118.707 118.700 -0.095 0.000 2.365 130 N HA 0.228 4.968 4.740 -0.001 0.000 0.257 130 N C -0.220 175.254 175.510 -0.060 0.000 1.287 130 N CA -0.217 52.777 53.050 -0.093 0.000 0.882 130 N CB 0.327 38.779 38.487 -0.058 0.000 1.250 130 N HN 0.574 nan 8.380 nan 0.000 0.507 131 M N 2.507 122.033 119.600 -0.122 0.000 2.219 131 M HA 0.226 4.705 4.480 -0.001 0.000 0.353 131 M C -2.184 173.837 176.300 -0.464 0.000 1.304 131 M CA -1.091 53.946 55.300 -0.438 0.000 1.115 131 M CB 0.793 33.118 32.600 -0.458 0.000 1.664 131 M HN 0.036 nan 8.290 nan 0.000 0.459 132 P HA 0.148 nan 4.420 nan 0.000 0.312 132 P C -0.280 176.718 177.300 -0.504 0.000 1.308 132 P CA -0.299 62.418 63.100 -0.638 0.000 0.743 132 P CB 0.549 31.952 31.700 -0.495 0.000 1.364 133 N N -0.799 117.631 118.700 -0.451 0.000 2.191 133 N HA -0.027 4.713 4.740 -0.001 0.000 0.193 133 N C -0.041 175.377 175.510 -0.153 0.000 1.053 133 N CA 0.555 53.480 53.050 -0.207 0.000 0.943 133 N CB -0.859 37.608 38.487 -0.032 0.000 1.119 133 N HN 0.004 nan 8.380 nan 0.000 0.487 134 V N 2.014 121.889 119.914 -0.066 0.000 2.557 134 V HA 0.042 4.162 4.120 -0.001 0.000 0.301 134 V C 0.180 176.254 176.094 -0.034 0.000 1.026 134 V CA 0.392 62.680 62.300 -0.021 0.000 1.137 134 V CB -0.044 31.797 31.823 0.031 0.000 0.917 134 V HN 0.559 nan 8.190 nan 0.000 0.484 135 N N 2.648 121.343 118.700 -0.009 0.000 2.710 135 N HA 0.229 4.969 4.740 -0.001 0.000 0.257 135 N C 0.346 175.914 175.510 0.097 0.000 1.327 135 N CA -0.440 52.608 53.050 -0.002 0.000 0.861 135 N CB 1.836 40.241 38.487 -0.136 0.000 1.532 135 N HN 0.547 nan 8.380 nan 0.000 0.499 136 E N 1.165 121.458 120.200 0.155 0.000 2.008 136 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 136 E C 1.339 178.154 176.600 0.358 0.000 0.986 136 E CA 1.195 57.729 56.400 0.224 0.000 0.807 136 E CB -0.257 29.564 29.700 0.202 0.000 0.766 136 E HN 0.580 nan 8.360 nan 0.000 0.450 137 F N 0.083 120.148 119.950 0.192 0.000 2.216 137 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 137 F C 1.737 177.581 175.800 0.075 0.000 1.085 137 F CA 0.597 58.694 58.000 0.162 0.000 1.326 137 F CB 0.199 39.292 39.000 0.156 0.000 1.027 137 F HN 0.159 nan 8.300 nan 0.000 0.497 138 M N -0.362 119.194 119.600 -0.074 0.000 2.561 138 M HA -0.012 4.467 4.480 -0.001 0.000 0.238 138 M C -0.185 176.099 176.300 -0.027 0.000 1.131 138 M CA 0.425 55.579 55.300 -0.243 0.000 1.046 138 M CB -0.901 31.567 32.600 -0.220 0.000 1.532 138 M HN 0.138 nan 8.290 nan 0.000 0.497 139 F N 0.557 120.472 119.950 -0.057 0.000 3.039 139 F HA -0.238 4.288 4.527 -0.001 0.000 0.287 139 F C 0.691 176.508 175.800 0.028 0.000 0.956 139 F CA 1.063 59.067 58.000 0.007 0.000 0.971 139 F CB -2.890 36.118 39.000 0.013 0.000 0.943 139 F HN 0.134 nan 8.300 nan 0.000 0.766 140 T N -3.788 110.874 114.554 0.180 0.000 3.091 140 T HA 0.128 4.478 4.350 -0.001 0.000 0.277 140 T C 1.223 175.988 174.700 0.109 0.000 0.996 140 T CA 0.312 62.474 62.100 0.104 0.000 0.897 140 T CB -0.021 68.857 68.868 0.017 0.000 1.109 140 T HN 0.611 nan 8.240 nan 0.000 0.534 141 N N 0.554 119.336 118.700 0.136 0.000 2.356 141 N HA 0.130 4.869 4.740 -0.001 0.000 0.178 141 N C 0.327 175.951 175.510 0.189 0.000 1.075 141 N CA -0.287 52.847 53.050 0.141 0.000 0.889 141 N CB 0.374 38.929 38.487 0.114 0.000 0.999 141 N HN 0.079 nan 8.380 nan 0.000 0.464 142 K N 0.428 120.945 120.400 0.194 0.000 2.375 142 K HA 0.401 4.720 4.320 -0.001 0.000 0.249 142 K C -1.611 175.202 176.600 0.354 0.000 0.942 142 K CA -0.879 55.527 56.287 0.200 0.000 0.806 142 K CB 2.131 34.647 32.500 0.026 0.000 1.227 142 K HN 0.170 nan 8.250 nan 0.000 0.430 143 F N -1.046 118.949 119.950 0.076 0.000 2.654 143 F HA 0.532 5.058 4.527 -0.001 0.000 0.308 143 F C -1.310 174.485 175.800 -0.008 0.000 1.108 143 F CA -1.264 56.751 58.000 0.024 0.000 0.957 143 F CB 1.269 40.308 39.000 0.065 0.000 1.309 143 F HN 0.159 nan 8.300 nan 0.000 0.446 144 K N 2.171 122.499 120.400 -0.121 0.000 2.123 144 K HA 0.909 5.229 4.320 -0.001 0.000 0.259 144 K C -0.983 175.644 176.600 0.045 0.000 0.960 144 K CA -1.050 55.129 56.287 -0.181 0.000 0.872 144 K CB 2.022 34.407 32.500 -0.192 0.000 1.079 144 K HN 0.955 nan 8.250 nan 0.000 0.440 145 A N 1.716 124.680 122.820 0.240 0.000 2.612 145 A HA 0.469 4.789 4.320 -0.001 0.000 0.293 145 A C -1.510 176.281 177.584 0.345 0.000 1.075 145 A CA -0.831 51.462 52.037 0.427 0.000 0.680 145 A CB 1.487 20.736 19.000 0.415 0.000 1.279 145 A HN 0.755 nan 8.150 nan 0.000 0.411 146 R N 0.946 121.434 120.500 -0.021 0.000 2.265 146 R HA 0.641 4.980 4.340 -0.001 0.000 0.319 146 R C -1.226 175.017 176.300 -0.096 0.000 1.006 146 R CA -0.141 55.762 56.100 -0.328 0.000 0.880 146 R CB 0.761 30.478 30.300 -0.972 0.000 1.077 146 R HN 0.579 nan 8.270 nan 0.000 0.454 147 V N 4.851 124.781 119.914 0.027 0.000 3.074 147 V HA 0.415 4.534 4.120 -0.001 0.000 0.314 147 V C 0.086 176.296 176.094 0.194 0.000 1.117 147 V CA -1.292 61.085 62.300 0.128 0.000 1.014 147 V CB 1.951 33.892 31.823 0.196 0.000 1.057 147 V HN 0.880 nan 8.190 nan 0.000 0.438 148 M N 1.163 120.861 119.600 0.164 0.000 2.235 148 M HA 0.597 5.077 4.480 -0.001 0.000 0.351 148 M C -0.420 175.887 176.300 0.012 0.000 1.178 148 M CA 0.201 55.457 55.300 -0.073 0.000 1.143 148 M CB 1.502 33.883 32.600 -0.365 0.000 1.530 148 M HN 0.283 nan 8.290 nan 0.000 0.461 149 V N 1.249 121.132 119.914 -0.052 0.000 2.806 149 V HA 0.140 4.260 4.120 -0.001 0.000 0.239 149 V C 0.691 176.741 176.094 -0.072 0.000 1.113 149 V CA 0.668 62.962 62.300 -0.010 0.000 1.137 149 V CB 1.013 32.849 31.823 0.021 0.000 0.865 149 V HN 0.958 nan 8.190 nan 0.000 0.482 150 S N 0.779 116.406 115.700 -0.121 0.000 2.442 150 S HA 0.575 5.045 4.470 -0.001 0.000 0.297 150 S C -0.240 174.274 174.600 -0.142 0.000 1.131 150 S CA -0.354 57.777 58.200 -0.115 0.000 1.092 150 S CB 1.420 64.560 63.200 -0.101 0.000 0.998 150 S HN 0.374 nan 8.310 nan 0.000 0.478 151 R N 3.216 123.657 120.500 -0.099 0.000 2.278 151 R HA 0.311 4.651 4.340 -0.001 0.000 0.322 151 R C -0.168 176.092 176.300 -0.067 0.000 1.058 151 R CA -0.119 55.929 56.100 -0.087 0.000 0.991 151 R CB -0.355 29.912 30.300 -0.055 0.000 1.140 151 R HN 0.764 nan 8.270 nan 0.000 0.518 152 S N 3.403 119.060 115.700 -0.071 0.000 3.371 152 S HA -0.182 4.287 4.470 -0.001 0.000 0.353 152 S C 0.727 175.304 174.600 -0.038 0.000 0.849 152 S CA 0.589 58.760 58.200 -0.049 0.000 1.356 152 S CB -1.246 61.931 63.200 -0.039 0.000 1.217 152 S HN 0.768 nan 8.310 nan 0.000 0.559 153 L N 1.710 122.911 121.223 -0.037 0.000 2.450 153 L HA -0.058 4.281 4.340 -0.001 0.000 0.224 153 L C 1.441 178.297 176.870 -0.022 0.000 1.149 153 L CA 1.035 55.858 54.840 -0.029 0.000 0.816 153 L CB -1.188 40.855 42.059 -0.027 0.000 0.932 153 L HN 1.074 nan 8.230 nan 0.000 0.449 154 T N -0.548 113.993 114.554 -0.021 0.000 4.141 154 T HA -0.141 4.209 4.350 -0.001 0.000 0.352 154 T C 0.196 174.888 174.700 -0.013 0.000 0.756 154 T CA 0.247 62.338 62.100 -0.016 0.000 1.958 154 T CB -1.440 67.419 68.868 -0.015 0.000 1.848 154 T HN 0.201 nan 8.240 nan 0.000 0.872 155 K N 2.205 122.598 120.400 -0.012 0.000 2.361 155 K HA 0.170 4.490 4.320 -0.001 0.000 0.283 155 K C 0.469 177.065 176.600 -0.007 0.000 1.078 155 K CA 0.359 56.640 56.287 -0.009 0.000 1.041 155 K CB 0.125 32.620 32.500 -0.009 0.000 0.932 155 K HN 0.510 nan 8.250 nan 0.000 0.462 156 D N 2.691 123.087 120.400 -0.006 0.000 2.718 156 D HA -0.169 4.471 4.640 -0.001 0.000 0.242 156 D C -0.887 175.410 176.300 -0.005 0.000 1.123 156 D CA 0.753 54.750 54.000 -0.005 0.000 0.690 156 D CB -1.171 39.627 40.800 -0.003 0.000 1.059 156 D HN 0.602 nan 8.370 nan 0.000 0.429 157 K N -0.632 119.765 120.400 -0.006 0.000 5.230 157 K HA -0.265 4.055 4.320 -0.001 0.000 0.331 157 K C 0.017 176.614 176.600 -0.005 0.000 0.863 157 K CA 0.999 57.282 56.287 -0.006 0.000 1.030 157 K CB -0.579 31.918 32.500 -0.005 0.000 1.845 157 K HN 0.639 nan 8.250 nan 0.000 0.404 158 Q N 0.733 120.529 119.800 -0.006 0.000 2.599 158 Q HA 0.182 4.521 4.340 -0.001 0.000 0.248 158 Q C -0.950 175.045 176.000 -0.008 0.000 0.964 158 Q CA -0.707 55.093 55.803 -0.005 0.000 1.011 158 Q CB 1.690 30.426 28.738 -0.003 0.000 1.592 158 Q HN 0.289 nan 8.270 nan 0.000 0.443 159 V N 1.305 121.214 119.914 -0.008 0.000 2.377 159 V HA 0.330 4.449 4.120 -0.001 0.000 0.254 159 V C 0.009 176.095 176.094 -0.014 0.000 1.060 159 V CA 0.114 62.407 62.300 -0.013 0.000 1.068 159 V CB 0.529 32.345 31.823 -0.012 0.000 1.113 159 V HN 0.702 nan 8.190 nan 0.000 0.484 160 E N 5.772 125.959 120.200 -0.022 0.000 2.103 160 E HA 0.374 4.724 4.350 -0.001 0.000 0.254 160 E C -0.519 176.048 176.600 -0.056 0.000 0.940 160 E CA -0.573 55.812 56.400 -0.025 0.000 0.771 160 E CB 1.307 30.996 29.700 -0.017 0.000 1.153 160 E HN 0.928 nan 8.360 nan 0.000 0.428 161 L N 1.266 122.442 121.223 -0.079 0.000 2.275 161 L HA 0.604 4.943 4.340 -0.001 0.000 0.288 161 L C -0.292 176.411 176.870 -0.278 0.000 1.046 161 L CA -0.805 53.927 54.840 -0.180 0.000 0.805 161 L CB 1.029 42.970 42.059 -0.197 0.000 1.193 161 L HN 0.056 nan 8.230 nan 0.000 0.426 162 K N 2.723 122.934 120.400 -0.315 0.000 2.106 162 K HA 0.604 4.924 4.320 -0.001 0.000 0.246 162 K C -1.415 174.850 176.600 -0.558 0.000 0.987 162 K CA -0.370 55.750 56.287 -0.277 0.000 0.904 162 K CB 1.383 33.813 32.500 -0.117 0.000 1.071 162 K HN 0.504 nan 8.250 nan 0.000 0.453 163 Y N -0.094 120.176 120.300 -0.050 0.000 2.605 163 Y HA 0.422 4.971 4.550 -0.001 0.000 0.343 163 Y C -0.443 175.412 175.900 -0.075 0.000 1.036 163 Y CA -0.772 57.278 58.100 -0.083 0.000 1.065 163 Y CB 2.481 40.852 38.460 -0.150 0.000 1.288 163 Y HN 0.497 nan 8.280 nan 0.000 0.481 164 E N 0.503 120.753 120.200 0.084 0.000 2.375 164 E HA 0.246 4.595 4.350 -0.001 0.000 0.280 164 E C -2.072 174.546 176.600 0.030 0.000 0.972 164 E CA -0.762 55.670 56.400 0.053 0.000 0.782 164 E CB 1.510 31.258 29.700 0.079 0.000 1.229 164 E HN 0.596 nan 8.360 nan 0.000 0.439 165 W N 3.148 124.441 121.300 -0.010 0.000 2.287 165 W HA 0.420 5.079 4.660 -0.001 0.000 0.313 165 W C -0.294 176.131 176.519 -0.157 0.000 1.267 165 W CA -0.339 56.965 57.345 -0.069 0.000 1.201 165 W CB 1.067 30.486 29.460 -0.068 0.000 1.196 165 W HN 0.189 nan 8.180 nan 0.000 0.536 166 V N 0.209 120.107 119.914 -0.027 0.000 3.078 166 V HA 0.430 4.550 4.120 -0.001 0.000 0.311 166 V C -0.884 174.772 176.094 -0.729 0.000 1.138 166 V CA -1.584 60.489 62.300 -0.378 0.000 1.007 166 V CB 1.897 33.419 31.823 -0.503 0.000 1.045 166 V HN 0.517 nan 8.190 nan 0.000 0.432 167 E N 1.430 121.224 120.200 -0.676 0.000 2.035 167 E HA 0.500 4.849 4.350 -0.001 0.000 0.271 167 E C -1.351 174.796 176.600 -0.755 0.000 0.953 167 E CA -0.494 55.524 56.400 -0.638 0.000 0.777 167 E CB 0.629 30.133 29.700 -0.327 0.000 1.104 167 E HN 0.570 nan 8.360 nan 0.000 0.408 168 F N 1.643 121.363 119.950 -0.383 0.000 2.410 168 F HA 0.256 4.783 4.527 -0.001 0.000 0.334 168 F C 0.863 176.586 175.800 -0.129 0.000 1.134 168 F CA -0.179 57.640 58.000 -0.301 0.000 1.227 168 F CB 1.233 39.911 39.000 -0.537 0.000 1.194 168 F HN 0.178 nan 8.300 nan 0.000 0.571 169 T N 2.704 117.347 114.554 0.148 0.000 2.876 169 T HA 0.697 5.047 4.350 -0.001 0.000 0.289 169 T C -0.628 174.195 174.700 0.205 0.000 1.014 169 T CA -0.791 61.395 62.100 0.142 0.000 0.986 169 T CB 1.683 70.601 68.868 0.083 0.000 1.021 169 T HN 0.330 nan 8.240 nan 0.000 0.458 170 L N 2.569 123.906 121.223 0.190 0.000 2.319 170 L HA 0.556 4.896 4.340 -0.001 0.000 0.267 170 L C -1.926 175.023 176.870 0.132 0.000 1.011 170 L CA -2.418 52.531 54.840 0.180 0.000 0.818 170 L CB 2.280 44.456 42.059 0.194 0.000 1.316 170 L HN 0.454 nan 8.230 nan 0.000 0.432 171 P HA 0.193 nan 4.420 nan 0.000 0.209 171 P C -0.002 177.354 177.300 0.094 0.000 1.843 171 P CA -0.223 62.939 63.100 0.103 0.000 0.985 171 P CB 0.598 32.359 31.700 0.103 0.000 1.904 172 E N 0.710 120.963 120.200 0.088 0.000 3.995 172 E HA -0.361 3.988 4.350 -0.001 0.000 0.245 172 E C 1.780 178.419 176.600 0.064 0.000 1.300 172 E CA 2.434 58.876 56.400 0.069 0.000 2.077 172 E CB -1.976 27.766 29.700 0.070 0.000 1.830 172 E HN 0.445 nan 8.360 nan 0.000 0.271 173 G N 3.313 112.161 108.800 0.081 0.000 2.556 173 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.220 173 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.220 173 G C 0.710 175.751 174.900 0.234 0.000 1.156 173 G CA 1.415 46.582 45.100 0.111 0.000 0.766 173 G HN 0.514 nan 8.290 nan 0.000 0.583 174 N N 0.052 118.880 118.700 0.213 0.000 2.374 174 N HA 0.133 4.873 4.740 -0.001 0.000 0.241 174 N C -0.474 175.228 175.510 0.319 0.000 1.262 174 N CA 0.642 53.830 53.050 0.230 0.000 0.880 174 N CB 0.136 38.686 38.487 0.106 0.000 1.105 174 N HN 0.744 nan 8.380 nan 0.000 0.438 175 Y N -3.277 117.004 120.300 -0.032 0.000 2.681 175 Y HA 0.415 4.965 4.550 -0.001 0.000 0.280 175 Y C -1.081 174.794 175.900 -0.043 0.000 1.079 175 Y CA -0.951 57.123 58.100 -0.043 0.000 1.292 175 Y CB -0.029 38.404 38.460 -0.044 0.000 1.126 175 Y HN 0.513 nan 8.280 nan 0.000 0.553 176 S N 1.060 116.752 115.700 -0.014 0.000 2.568 176 S HA 0.275 4.744 4.470 -0.001 0.000 0.293 176 S C 0.834 175.405 174.600 -0.048 0.000 1.089 176 S CA -0.175 57.991 58.200 -0.057 0.000 0.945 176 S CB 1.462 64.599 63.200 -0.105 0.000 1.077 176 S HN 0.803 nan 8.310 nan 0.000 0.485 177 E N 1.521 121.694 120.200 -0.046 0.000 2.208 177 E HA -0.041 4.308 4.350 -0.001 0.000 0.193 177 E C 1.122 177.678 176.600 -0.074 0.000 0.988 177 E CA 1.619 57.981 56.400 -0.062 0.000 0.828 177 E CB -0.370 29.295 29.700 -0.058 0.000 0.763 177 E HN 0.540 nan 8.360 nan 0.000 0.478 178 T N 0.889 115.399 114.554 -0.074 0.000 2.755 178 T HA -0.017 4.332 4.350 -0.001 0.000 0.251 178 T C 1.726 176.359 174.700 -0.112 0.000 1.044 178 T CA 1.075 63.124 62.100 -0.084 0.000 1.154 178 T CB -0.229 68.585 68.868 -0.090 0.000 0.866 178 T HN 0.132 nan 8.240 nan 0.000 0.416 179 M N 1.494 121.007 119.600 -0.145 0.000 2.460 179 M HA -0.071 4.408 4.480 -0.001 0.000 0.263 179 M C 1.650 177.867 176.300 -0.139 0.000 1.071 179 M CA 1.178 56.351 55.300 -0.213 0.000 1.096 179 M CB -0.668 31.772 32.600 -0.266 0.000 1.408 179 M HN 0.206 nan 8.290 nan 0.000 0.463 180 T N 1.388 115.886 114.554 -0.094 0.000 2.951 180 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 180 T C 1.722 176.364 174.700 -0.096 0.000 1.073 180 T CA 0.811 62.868 62.100 -0.072 0.000 1.134 180 T CB -0.027 68.798 68.868 -0.073 0.000 0.884 180 T HN 0.262 nan 8.240 nan 0.000 0.479 181 I N 2.157 122.667 120.570 -0.099 0.000 2.133 181 I HA -0.092 4.077 4.170 -0.001 0.000 0.238 181 I C 2.149 178.301 176.117 0.059 0.000 1.074 181 I CA 1.163 62.428 61.300 -0.059 0.000 1.342 181 I CB -1.413 36.577 38.000 -0.017 0.000 1.053 181 I HN 0.163 nan 8.210 nan 0.000 0.404 182 D N 0.847 121.257 120.400 0.018 0.000 2.158 182 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 182 D C 2.329 178.759 176.300 0.217 0.000 0.995 182 D CA 0.896 54.939 54.000 0.072 0.000 0.846 182 D CB -0.156 40.533 40.800 -0.185 0.000 0.941 182 D HN 0.146 nan 8.370 nan 0.000 0.456 183 L N 0.089 121.403 121.223 0.152 0.000 2.056 183 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 183 L C 2.383 179.397 176.870 0.240 0.000 1.078 183 L CA 1.122 56.098 54.840 0.227 0.000 0.749 183 L CB -0.756 41.395 42.059 0.154 0.000 0.901 183 L HN 0.119 nan 8.230 nan 0.000 0.433 184 M N -0.808 118.919 119.600 0.212 0.000 2.086 184 M HA -0.220 4.259 4.480 -0.001 0.000 0.261 184 M C 1.953 178.489 176.300 0.393 0.000 1.067 184 M CA 1.491 57.002 55.300 0.351 0.000 1.116 184 M CB -0.541 32.097 32.600 0.063 0.000 1.348 184 M HN 0.209 nan 8.290 nan 0.000 0.407 185 N N 0.851 119.757 118.700 0.343 0.000 2.137 185 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 185 N C 1.394 176.981 175.510 0.128 0.000 1.017 185 N CA 1.696 54.864 53.050 0.198 0.000 0.859 185 N CB -0.667 37.921 38.487 0.168 0.000 1.002 185 N HN 0.411 nan 8.380 nan 0.000 0.428 186 N N 0.699 119.503 118.700 0.174 0.000 2.069 186 N HA -0.116 4.624 4.740 -0.001 0.000 0.191 186 N C 1.271 176.848 175.510 0.111 0.000 1.031 186 N CA 1.882 55.005 53.050 0.122 0.000 0.852 186 N CB -0.305 38.273 38.487 0.151 0.000 1.018 186 N HN 0.168 nan 8.380 nan 0.000 0.423 187 A N -0.874 122.038 122.820 0.154 0.000 2.238 187 A HA 0.212 4.531 4.320 -0.001 0.000 0.208 187 A C 1.953 179.517 177.584 -0.034 0.000 1.177 187 A CA 0.108 52.240 52.037 0.159 0.000 0.804 187 A CB -0.442 18.718 19.000 0.267 0.000 0.823 187 A HN 0.385 nan 8.150 nan 0.000 0.482 188 I N -1.214 119.248 120.570 -0.180 0.000 2.500 188 I HA -0.118 4.051 4.170 -0.001 0.000 0.252 188 I C 2.161 178.296 176.117 0.029 0.000 1.142 188 I CA 0.855 61.946 61.300 -0.348 0.000 1.451 188 I CB 0.232 38.055 38.000 -0.295 0.000 1.093 188 I HN 0.163 nan 8.210 nan 0.000 0.430 189 V N -0.405 119.557 119.914 0.079 0.000 2.500 189 V HA -0.126 3.994 4.120 -0.001 0.000 0.243 189 V C 2.195 178.409 176.094 0.201 0.000 1.039 189 V CA 1.210 63.594 62.300 0.140 0.000 1.053 189 V CB -0.400 31.445 31.823 0.037 0.000 0.695 189 V HN 0.330 nan 8.190 nan 0.000 0.463 190 E N -0.539 119.756 120.200 0.157 0.000 2.267 190 E HA -0.285 4.064 4.350 -0.001 0.000 0.197 190 E C 1.983 178.695 176.600 0.186 0.000 0.998 190 E CA 1.415 57.904 56.400 0.149 0.000 0.830 190 E CB -0.056 29.722 29.700 0.129 0.000 0.751 190 E HN 0.756 nan 8.360 nan 0.000 0.491 191 H N -0.677 118.511 119.070 0.198 0.000 2.317 191 H HA -0.147 4.408 4.556 -0.001 0.000 0.304 191 H C 1.906 177.357 175.328 0.204 0.000 1.067 191 H CA 1.732 57.917 56.048 0.229 0.000 1.352 191 H CB -0.403 29.596 29.762 0.395 0.000 1.398 191 H HN 0.172 nan 8.280 nan 0.000 0.510 192 Y N 1.103 121.415 120.300 0.020 0.000 2.139 192 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 192 Y C 1.970 177.842 175.900 -0.046 0.000 1.179 192 Y CA 2.082 60.176 58.100 -0.010 0.000 1.161 192 Y CB -0.476 38.044 38.460 0.099 0.000 0.970 192 Y HN 0.266 nan 8.280 nan 0.000 0.511 193 L N 0.257 121.537 121.223 0.095 0.000 2.362 193 L HA -0.154 4.185 4.340 -0.001 0.000 0.219 193 L C 2.478 179.291 176.870 -0.096 0.000 1.134 193 L CA 1.164 55.997 54.840 -0.012 0.000 0.807 193 L CB -0.465 41.646 42.059 0.087 0.000 0.927 193 L HN 0.167 nan 8.230 nan 0.000 0.447 194 K N -0.591 119.730 120.400 -0.131 0.000 2.335 194 K HA 0.076 4.396 4.320 -0.001 0.000 0.195 194 K C 1.420 177.905 176.600 -0.192 0.000 1.058 194 K CA 0.683 56.890 56.287 -0.133 0.000 0.988 194 K CB 0.895 33.344 32.500 -0.086 0.000 0.880 194 K HN 0.141 nan 8.250 nan 0.000 0.513 195 V N -1.535 118.200 119.914 -0.298 0.000 3.161 195 V HA 0.074 4.193 4.120 -0.001 0.000 0.228 195 V C 1.923 177.859 176.094 -0.263 0.000 1.415 195 V CA 0.890 63.032 62.300 -0.262 0.000 1.285 195 V CB 0.541 32.182 31.823 -0.304 0.000 1.100 195 V HN 0.304 nan 8.190 nan 0.000 0.478 196 G N 2.180 110.779 108.800 -0.335 0.000 2.511 196 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 196 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 196 G C 1.473 176.104 174.900 -0.447 0.000 1.218 196 G CA 1.403 46.322 45.100 -0.301 0.000 0.788 196 G HN 0.592 nan 8.290 nan 0.000 0.560 197 R N -0.179 119.799 120.500 -0.871 0.000 2.120 197 R HA -0.018 4.322 4.340 -0.001 0.000 0.234 197 R C 2.279 178.414 176.300 -0.276 0.000 1.123 197 R CA 1.400 57.147 56.100 -0.588 0.000 0.975 197 R CB -0.505 29.408 30.300 -0.645 0.000 0.866 197 R HN 0.279 nan 8.270 nan 0.000 0.446 198 Q N 0.769 120.415 119.800 -0.257 0.000 2.224 198 Q HA -0.011 4.328 4.340 -0.001 0.000 0.203 198 Q C 0.702 176.630 176.000 -0.119 0.000 0.970 198 Q CA 0.868 56.578 55.803 -0.156 0.000 0.865 198 Q CB -0.173 28.480 28.738 -0.143 0.000 0.922 198 Q HN 0.466 nan 8.270 nan 0.000 0.445 199 N N -0.763 117.860 118.700 -0.129 0.000 2.380 199 N HA 0.155 4.894 4.740 -0.001 0.000 0.255 199 N C 0.309 175.768 175.510 -0.085 0.000 1.158 199 N CA 0.623 53.617 53.050 -0.093 0.000 0.878 199 N CB 1.342 39.779 38.487 -0.083 0.000 1.138 199 N HN 0.386 nan 8.380 nan 0.000 0.509 200 G N -0.385 108.362 108.800 -0.089 0.000 2.213 200 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.226 200 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.226 200 G C 0.112 174.989 174.900 -0.038 0.000 0.992 200 G CA -0.244 44.820 45.100 -0.059 0.000 0.632 200 G HN 0.178 nan 8.290 nan 0.000 0.511 201 V N 2.539 122.427 119.914 -0.045 0.000 2.521 201 V HA 0.431 4.551 4.120 -0.001 0.000 0.286 201 V C 1.313 177.524 176.094 0.196 0.000 1.034 201 V CA -0.071 62.263 62.300 0.055 0.000 1.045 201 V CB 1.215 33.100 31.823 0.103 0.000 0.974 201 V HN 0.378 nan 8.190 nan 0.000 0.480 202 L N 4.217 125.535 121.223 0.157 0.000 2.453 202 L HA 0.220 4.560 4.340 -0.001 0.000 0.261 202 L C 1.675 178.627 176.870 0.136 0.000 1.179 202 L CA 0.051 54.980 54.840 0.149 0.000 0.813 202 L CB 0.471 42.559 42.059 0.049 0.000 1.110 202 L HN 0.677 nan 8.230 nan 0.000 0.466 203 E N 0.156 120.372 120.200 0.026 0.000 2.204 203 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 203 E C 1.637 178.023 176.600 -0.358 0.000 0.989 203 E CA 1.405 57.628 56.400 -0.296 0.000 0.824 203 E CB 0.028 29.583 29.700 -0.242 0.000 0.756 203 E HN 0.748 nan 8.360 nan 0.000 0.477 204 S N 0.841 116.450 115.700 -0.152 0.000 2.607 204 S HA -0.011 4.459 4.470 -0.001 0.000 0.224 204 S C 0.628 175.215 174.600 -0.022 0.000 0.969 204 S CA 0.318 58.479 58.200 -0.064 0.000 0.927 204 S CB 0.156 63.353 63.200 -0.005 0.000 0.772 204 S HN 0.082 nan 8.310 nan 0.000 0.533 205 D N 0.973 121.350 120.400 -0.039 0.000 2.892 205 D HA 0.314 4.954 4.640 -0.001 0.000 0.291 205 D C 0.702 177.008 176.300 0.009 0.000 1.341 205 D CA -0.270 53.729 54.000 -0.002 0.000 0.844 205 D CB 0.335 41.144 40.800 0.015 0.000 1.093 205 D HN 0.213 nan 8.370 nan 0.000 0.480 206 I N 0.586 121.144 120.570 -0.020 0.000 2.163 206 I HA -0.079 4.090 4.170 -0.001 0.000 0.240 206 I C 1.942 178.060 176.117 0.003 0.000 1.081 206 I CA 1.792 63.048 61.300 -0.073 0.000 1.353 206 I CB -0.576 37.316 38.000 -0.179 0.000 1.054 206 I HN 0.355 nan 8.210 nan 0.000 0.407 207 G N 0.221 109.040 108.800 0.032 0.000 3.110 207 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.238 207 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.238 207 G C 0.054 174.893 174.900 -0.101 0.000 1.647 207 G CA -0.021 45.073 45.100 -0.009 0.000 1.146 207 G HN 0.300 nan 8.290 nan 0.000 0.545 208 V N 0.354 120.188 119.914 -0.133 0.000 2.470 208 V HA 0.681 4.800 4.120 -0.001 0.000 0.276 208 V C 0.263 176.138 176.094 -0.365 0.000 1.040 208 V CA 0.084 62.243 62.300 -0.235 0.000 1.008 208 V CB 1.215 32.924 31.823 -0.190 0.000 0.990 208 V HN 0.745 nan 8.190 nan 0.000 0.477 209 K N 4.612 124.730 120.400 -0.470 0.000 2.553 209 K HA 0.481 4.800 4.320 -0.001 0.000 0.250 209 K C -1.755 174.517 176.600 -0.547 0.000 0.953 209 K CA -0.536 55.460 56.287 -0.485 0.000 0.800 209 K CB 2.069 34.387 32.500 -0.304 0.000 1.243 209 K HN 0.636 nan 8.250 nan 0.000 0.435 210 F N 2.765 122.708 119.950 -0.012 0.000 2.313 210 F HA 0.252 4.778 4.527 -0.001 0.000 0.369 210 F C 0.962 176.760 175.800 -0.003 0.000 1.109 210 F CA -0.651 57.343 58.000 -0.011 0.000 1.132 210 F CB 0.869 39.851 39.000 -0.030 0.000 1.291 210 F HN 0.302 nan 8.300 nan 0.000 0.496 211 D N 0.640 121.106 120.400 0.109 0.000 2.569 211 D HA 0.282 4.921 4.640 -0.001 0.000 0.266 211 D C 0.822 177.199 176.300 0.129 0.000 1.164 211 D CA -0.017 54.054 54.000 0.118 0.000 1.071 211 D CB 2.075 42.974 40.800 0.165 0.000 1.183 211 D HN 0.499 nan 8.370 nan 0.000 0.613 212 T N -2.872 111.742 114.554 0.098 0.000 3.087 212 T HA 0.188 4.537 4.350 -0.001 0.000 0.283 212 T C 0.494 175.206 174.700 0.020 0.000 0.956 212 T CA -0.404 61.727 62.100 0.052 0.000 0.894 212 T CB 0.374 69.250 68.868 0.013 0.000 1.160 212 T HN 0.426 nan 8.240 nan 0.000 0.532 213 R N 1.009 121.535 120.500 0.043 0.000 2.643 213 R HA 0.619 4.958 4.340 -0.001 0.000 0.272 213 R C -0.581 175.680 176.300 -0.064 0.000 0.995 213 R CA -0.958 55.108 56.100 -0.055 0.000 1.032 213 R CB 0.317 30.497 30.300 -0.201 0.000 1.126 213 R HN -0.045 nan 8.270 nan 0.000 0.505 214 N N 1.308 119.858 118.700 -0.250 0.000 2.420 214 N HA 0.016 4.755 4.740 -0.001 0.000 0.262 214 N C -0.368 175.114 175.510 -0.047 0.000 1.144 214 N CA -0.250 52.724 53.050 -0.127 0.000 0.952 214 N CB 0.258 38.489 38.487 -0.426 0.000 1.081 214 N HN 0.566 nan 8.380 nan 0.000 0.480 215 F N 2.161 122.103 119.950 -0.014 0.000 2.179 215 F HA 0.210 4.737 4.527 -0.001 0.000 0.292 215 F C 2.119 177.983 175.800 0.107 0.000 1.089 215 F CA 0.562 58.525 58.000 -0.062 0.000 1.295 215 F CB -0.010 38.847 39.000 -0.239 0.000 1.041 215 F HN 0.451 nan 8.300 nan 0.000 0.487 216 R N 0.646 121.294 120.500 0.245 0.000 2.366 216 R HA -0.032 4.307 4.340 -0.001 0.000 0.201 216 R C -0.366 175.978 176.300 0.074 0.000 1.057 216 R CA 0.007 56.138 56.100 0.051 0.000 1.086 216 R CB -0.783 29.370 30.300 -0.245 0.000 0.914 216 R HN 0.087 nan 8.270 nan 0.000 0.476 217 L N -0.378 120.906 121.223 0.102 0.000 2.265 217 L HA 0.284 4.623 4.340 -0.001 0.000 0.288 217 L C 0.987 177.908 176.870 0.086 0.000 1.058 217 L CA 0.905 55.771 54.840 0.043 0.000 0.809 217 L CB 1.535 43.529 42.059 -0.107 0.000 1.179 217 L HN 0.331 nan 8.230 nan 0.000 0.429 218 G N 3.814 112.670 108.800 0.093 0.000 2.259 218 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 218 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 218 G C 0.317 175.290 174.900 0.122 0.000 1.001 218 G CA 0.011 45.160 45.100 0.082 0.000 0.627 218 G HN 0.583 nan 8.290 nan 0.000 0.501 219 F N 3.174 123.126 119.950 0.004 0.000 2.629 219 F HA 0.441 4.968 4.527 -0.001 0.000 0.377 219 F C 0.304 176.091 175.800 -0.023 0.000 1.101 219 F CA 0.366 58.367 58.000 0.002 0.000 1.301 219 F CB 0.621 39.627 39.000 0.011 0.000 1.062 219 F HN 0.115 nan 8.300 nan 0.000 0.583 220 D N 8.191 128.222 120.400 -0.614 0.000 2.278 220 D HA 0.231 4.871 4.640 -0.001 0.000 0.245 220 D C -1.893 173.795 176.300 -1.020 0.000 1.052 220 D CA -1.873 51.777 54.000 -0.584 0.000 0.834 220 D CB 2.350 42.935 40.800 -0.359 0.000 1.194 220 D HN 0.275 nan 8.370 nan 0.000 0.481 221 P HA -0.072 nan 4.420 nan 0.000 0.223 221 P C 1.292 178.421 177.300 -0.284 0.000 1.151 221 P CA 0.630 63.489 63.100 -0.402 0.000 0.787 221 P CB 0.301 31.954 31.700 -0.078 0.000 0.788 222 V N -3.503 116.252 119.914 -0.266 0.000 3.125 222 V HA 0.040 4.160 4.120 -0.001 0.000 0.249 222 V C 2.083 178.052 176.094 -0.210 0.000 1.113 222 V CA 1.264 63.452 62.300 -0.187 0.000 1.106 222 V CB -1.881 29.865 31.823 -0.128 0.000 0.768 222 V HN -0.004 nan 8.190 nan 0.000 0.468 223 T N 0.854 115.241 114.554 -0.279 0.000 2.942 223 T HA 0.207 4.557 4.350 -0.001 0.000 0.265 223 T C 1.729 176.280 174.700 -0.248 0.000 1.062 223 T CA 1.453 63.398 62.100 -0.259 0.000 1.139 223 T CB -0.398 68.302 68.868 -0.279 0.000 0.883 223 T HN 1.095 nan 8.240 nan 0.000 0.468 224 G N 1.172 109.765 108.800 -0.344 0.000 2.155 224 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.257 224 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.257 224 G C -0.052 174.821 174.900 -0.046 0.000 0.983 224 G CA 0.222 45.199 45.100 -0.206 0.000 0.676 224 G HN 0.522 nan 8.290 nan 0.000 0.528 225 L N -0.887 120.244 121.223 -0.153 0.000 2.415 225 L HA 0.581 4.920 4.340 -0.001 0.000 0.256 225 L C 0.339 177.206 176.870 -0.004 0.000 1.010 225 L CA -1.510 53.334 54.840 0.007 0.000 0.826 225 L CB 2.169 44.190 42.059 -0.062 0.000 1.405 225 L HN -0.119 nan 8.230 nan 0.000 0.410 226 V N 2.175 122.131 119.914 0.071 0.000 2.439 226 V HA 0.033 4.152 4.120 -0.001 0.000 0.271 226 V C 1.145 177.204 176.094 -0.058 0.000 1.040 226 V CA -0.252 62.064 62.300 0.027 0.000 1.002 226 V CB 1.050 32.846 31.823 -0.044 0.000 1.000 226 V HN 0.718 nan 8.190 nan 0.000 0.477 227 M N 6.222 125.786 119.600 -0.060 0.000 2.175 227 M HA 0.029 4.509 4.480 -0.001 0.000 0.264 227 M C -0.286 175.987 176.300 -0.044 0.000 1.063 227 M CA 1.201 56.455 55.300 -0.075 0.000 1.119 227 M CB -1.558 30.997 32.600 -0.075 0.000 1.377 227 M HN 0.501 nan 8.290 nan 0.000 0.415 228 P HA 0.325 nan 4.420 nan 0.000 0.254 228 P C 0.678 177.957 177.300 -0.035 0.000 1.620 228 P CA 0.484 63.573 63.100 -0.017 0.000 1.050 228 P CB -0.199 31.498 31.700 -0.006 0.000 1.539 229 G N -0.547 108.212 108.800 -0.067 0.000 2.205 229 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.269 229 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.269 229 G C 0.018 174.855 174.900 -0.104 0.000 0.977 229 G CA 0.275 45.328 45.100 -0.078 0.000 0.652 229 G HN 0.451 nan 8.290 nan 0.000 0.539 230 V N 0.181 120.019 119.914 -0.127 0.000 2.623 230 V HA 0.488 4.607 4.120 -0.001 0.000 0.304 230 V C -0.193 175.814 176.094 -0.144 0.000 1.054 230 V CA -1.392 60.842 62.300 -0.111 0.000 0.882 230 V CB 1.544 33.352 31.823 -0.025 0.000 1.002 230 V HN 0.260 nan 8.190 nan 0.000 0.424 231 Y N 2.289 122.546 120.300 -0.072 0.000 2.544 231 Y HA 0.065 4.615 4.550 -0.001 0.000 0.330 231 Y C 1.551 177.327 175.900 -0.206 0.000 1.136 231 Y CA 0.074 58.061 58.100 -0.188 0.000 1.417 231 Y CB 0.448 38.662 38.460 -0.411 0.000 1.229 231 Y HN 0.606 nan 8.280 nan 0.000 0.532 232 T N 3.302 117.846 114.554 -0.017 0.000 2.758 232 T HA -0.140 4.209 4.350 -0.001 0.000 0.249 232 T C 0.579 175.232 174.700 -0.078 0.000 1.011 232 T CA 0.019 62.089 62.100 -0.051 0.000 1.301 232 T CB -0.769 68.064 68.868 -0.059 0.000 0.992 232 T HN 0.533 nan 8.240 nan 0.000 0.549 233 N N 3.094 121.761 118.700 -0.054 0.000 3.117 233 N HA 0.057 4.796 4.740 -0.001 0.000 0.323 233 N C -0.120 175.370 175.510 -0.033 0.000 1.245 233 N CA -0.037 52.978 53.050 -0.057 0.000 1.191 233 N CB 0.162 38.624 38.487 -0.043 0.000 1.451 233 N HN 0.567 nan 8.380 nan 0.000 0.555 234 E N 0.314 120.521 120.200 0.012 0.000 2.218 234 E HA 0.503 4.852 4.350 -0.001 0.000 0.263 234 E C -0.961 175.745 176.600 0.175 0.000 0.879 234 E CA -0.865 55.584 56.400 0.082 0.000 0.762 234 E CB 1.260 31.076 29.700 0.193 0.000 1.166 234 E HN 0.343 nan 8.360 nan 0.000 0.415 235 A N 3.887 126.709 122.820 0.003 0.000 2.511 235 A HA 0.249 4.568 4.320 -0.001 0.000 0.242 235 A C -0.516 176.936 177.584 -0.221 0.000 1.069 235 A CA 0.252 52.252 52.037 -0.061 0.000 0.763 235 A CB -0.052 18.861 19.000 -0.144 0.000 1.001 235 A HN 0.667 nan 8.150 nan 0.000 0.498 236 F N 2.614 122.353 119.950 -0.352 0.000 2.879 236 F HA 0.275 4.801 4.527 -0.001 0.000 0.354 236 F C 1.104 176.710 175.800 -0.322 0.000 1.291 236 F CA 0.189 57.933 58.000 -0.427 0.000 1.238 236 F CB -0.291 38.473 39.000 -0.394 0.000 1.005 236 F HN 0.894 nan 8.300 nan 0.000 0.508 237 H N -2.046 116.964 119.070 -0.099 0.000 1.562 237 H HA -0.197 4.358 4.556 -0.001 0.000 0.090 237 H C -2.009 173.293 175.328 -0.043 0.000 0.613 237 H CA 1.050 57.050 56.048 -0.080 0.000 1.889 237 H CB -2.394 27.319 29.762 -0.083 0.000 2.240 237 H HN 0.037 nan 8.280 nan 0.000 0.959 238 P HA 0.165 nan 4.420 nan 0.000 0.279 238 P C -0.878 176.515 177.300 0.154 0.000 1.318 238 P CA 0.109 63.288 63.100 0.132 0.000 0.819 238 P CB 0.018 31.850 31.700 0.220 0.000 0.927 239 D N 3.700 124.144 120.400 0.073 0.000 2.586 239 D HA -0.066 4.574 4.640 -0.001 0.000 0.234 239 D C 0.810 177.213 176.300 0.172 0.000 1.132 239 D CA 0.470 54.523 54.000 0.087 0.000 0.860 239 D CB 0.041 40.856 40.800 0.026 0.000 1.159 239 D HN 0.281 nan 8.370 nan 0.000 0.490 240 I N 1.676 122.385 120.570 0.233 0.000 3.138 240 I HA 0.107 4.276 4.170 -0.001 0.000 0.288 240 I C 0.471 176.728 176.117 0.234 0.000 1.148 240 I CA -0.543 60.949 61.300 0.320 0.000 1.315 240 I CB 0.381 38.513 38.000 0.221 0.000 1.426 240 I HN 0.249 nan 8.210 nan 0.000 0.615 241 I N 4.512 125.224 120.570 0.236 0.000 2.362 241 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 241 I C -0.413 175.715 176.117 0.019 0.000 0.994 241 I CA -0.431 60.936 61.300 0.112 0.000 1.158 241 I CB 1.046 39.133 38.000 0.144 0.000 1.315 241 I HN 0.363 nan 8.210 nan 0.000 0.451 242 L N 7.295 128.442 121.223 -0.128 0.000 2.307 242 L HA 0.705 5.045 4.340 -0.001 0.000 0.284 242 L C -0.599 176.177 176.870 -0.156 0.000 1.023 242 L CA -0.554 54.175 54.840 -0.186 0.000 0.810 242 L CB 1.384 43.237 42.059 -0.342 0.000 1.231 242 L HN 0.419 nan 8.230 nan 0.000 0.423 243 L N 3.890 125.073 121.223 -0.067 0.000 2.513 243 L HA 0.666 5.005 4.340 -0.001 0.000 0.261 243 L C -2.883 173.881 176.870 -0.177 0.000 0.945 243 L CA -1.434 53.352 54.840 -0.091 0.000 0.848 243 L CB 2.665 44.669 42.059 -0.091 0.000 1.334 243 L HN 0.318 nan 8.230 nan 0.000 0.407 244 P HA 0.319 nan 4.420 nan 0.000 0.308 244 P C 0.496 177.202 177.300 -0.990 0.000 1.497 244 P CA -0.232 62.294 63.100 -0.958 0.000 1.101 244 P CB 2.160 33.604 31.700 -0.427 0.000 1.095 245 G N 2.541 110.364 108.800 -1.629 0.000 2.302 245 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.263 245 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.263 245 G C 0.444 174.857 174.900 -0.812 0.000 0.995 245 G CA 0.755 45.346 45.100 -0.848 0.000 0.622 245 G HN 0.800 nan 8.290 nan 0.000 0.538 246 C N -1.975 116.953 119.300 -0.620 0.000 3.462 246 C HA 1.111 5.570 4.460 -0.001 0.000 0.298 246 C C 1.030 175.821 174.990 -0.331 0.000 3.205 246 C CA 0.009 58.729 59.018 -0.497 0.000 1.845 246 C CB 1.307 28.846 27.740 -0.334 0.000 3.397 246 C HN 2.166 nan 8.230 nan 0.000 0.473 247 G N -1.097 107.533 108.800 -0.282 0.000 2.322 247 G HA2 0.600 4.560 3.960 -0.001 0.000 0.295 247 G HA3 0.600 4.560 3.960 -0.001 0.000 0.295 247 G C -1.187 173.725 174.900 0.020 0.000 1.369 247 G CA 0.171 45.198 45.100 -0.121 0.000 0.821 247 G HN 1.903 nan 8.290 nan 0.000 0.536 248 V N -2.412 117.579 119.914 0.128 0.000 3.234 248 V HA 0.945 5.064 4.120 -0.001 0.000 0.317 248 V C -0.797 175.364 176.094 0.111 0.000 1.147 248 V CA -0.774 61.621 62.300 0.158 0.000 1.037 248 V CB 2.162 34.040 31.823 0.091 0.000 1.148 248 V HN 0.955 nan 8.190 nan 0.000 0.455 249 D N -0.431 119.844 120.400 -0.209 0.000 2.548 249 D HA 0.295 4.934 4.640 -0.001 0.000 0.214 249 D C -1.547 174.444 176.300 -0.515 0.000 1.345 249 D CA -0.250 53.582 54.000 -0.279 0.000 0.945 249 D CB 1.566 42.194 40.800 -0.286 0.000 1.499 249 D HN 0.484 nan 8.370 nan 0.000 0.579 250 F N 2.286 122.269 119.950 0.056 0.000 2.850 250 F HA 0.155 4.681 4.527 -0.001 0.000 0.306 250 F C 2.188 178.080 175.800 0.153 0.000 1.162 250 F CA -0.257 57.824 58.000 0.134 0.000 1.327 250 F CB 1.058 40.142 39.000 0.139 0.000 0.953 250 F HN 0.284 nan 8.300 nan 0.000 0.507 251 T N -0.954 113.656 114.554 0.093 0.000 2.929 251 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 251 T C 0.786 175.415 174.700 -0.118 0.000 1.085 251 T CA 1.514 63.604 62.100 -0.017 0.000 1.125 251 T CB -0.274 68.489 68.868 -0.175 0.000 0.874 251 T HN 0.253 nan 8.240 nan 0.000 0.494 252 H N 0.038 119.178 119.070 0.116 0.000 2.716 252 H HA 0.544 5.100 4.556 -0.001 0.000 0.230 252 H C -0.744 174.705 175.328 0.202 0.000 1.401 252 H CA -0.325 55.811 56.048 0.147 0.000 1.168 252 H CB 0.347 30.106 29.762 -0.005 0.000 1.935 252 H HN 0.099 nan 8.280 nan 0.000 0.538 253 S N -0.130 115.798 115.700 0.379 0.000 2.541 253 S HA 0.422 4.892 4.470 -0.001 0.000 0.271 253 S C 0.595 175.374 174.600 0.298 0.000 1.133 253 S CA -0.619 57.805 58.200 0.372 0.000 0.876 253 S CB 1.635 65.109 63.200 0.457 0.000 1.105 253 S HN 0.478 nan 8.310 nan 0.000 0.470 254 R N 2.157 122.773 120.500 0.193 0.000 2.362 254 R HA 0.323 4.662 4.340 -0.001 0.000 0.227 254 R C 1.256 177.538 176.300 -0.029 0.000 0.905 254 R CA 0.078 56.215 56.100 0.061 0.000 1.067 254 R CB -0.090 30.214 30.300 0.006 0.000 1.078 254 R HN 0.581 nan 8.270 nan 0.000 0.516 255 L N 0.650 121.872 121.223 -0.002 0.000 2.265 255 L HA -0.173 4.166 4.340 -0.001 0.000 0.215 255 L C 2.397 178.953 176.870 -0.523 0.000 1.117 255 L CA 1.361 56.089 54.840 -0.186 0.000 0.782 255 L CB -0.338 41.666 42.059 -0.093 0.000 0.914 255 L HN 0.236 nan 8.230 nan 0.000 0.441 256 S N -0.747 114.575 115.700 -0.630 0.000 2.419 256 S HA -0.206 4.263 4.470 -0.001 0.000 0.235 256 S C 1.822 176.178 174.600 -0.407 0.000 1.019 256 S CA 1.265 58.991 58.200 -0.790 0.000 0.982 256 S CB -0.403 62.658 63.200 -0.232 0.000 0.789 256 S HN 0.477 nan 8.310 nan 0.000 0.490 257 N N 1.054 119.592 118.700 -0.271 0.000 2.216 257 N HA 0.014 4.753 4.740 -0.001 0.000 0.183 257 N C 1.722 177.100 175.510 -0.220 0.000 1.017 257 N CA 0.897 53.821 53.050 -0.210 0.000 0.861 257 N CB -0.404 37.989 38.487 -0.155 0.000 0.986 257 N HN 0.312 nan 8.380 nan 0.000 0.428 258 L N 1.876 122.950 121.223 -0.247 0.000 2.046 258 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 258 L C 1.957 178.674 176.870 -0.255 0.000 1.077 258 L CA 1.330 56.033 54.840 -0.228 0.000 0.747 258 L CB -1.087 40.831 42.059 -0.234 0.000 0.896 258 L HN 0.148 nan 8.230 nan 0.000 0.432 259 L N -0.319 120.690 121.223 -0.357 0.000 2.291 259 L HA 0.071 4.411 4.340 -0.001 0.000 0.214 259 L C 1.499 178.210 176.870 -0.265 0.000 1.120 259 L CA 0.705 55.339 54.840 -0.343 0.000 0.799 259 L CB -0.860 40.903 42.059 -0.493 0.000 0.925 259 L HN 0.514 nan 8.230 nan 0.000 0.446 260 G N 1.228 109.875 108.800 -0.255 0.000 2.212 260 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.255 260 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.255 260 G C -0.118 174.637 174.900 -0.241 0.000 1.062 260 G CA -0.119 44.868 45.100 -0.188 0.000 0.815 260 G HN 0.304 nan 8.290 nan 0.000 0.497 261 I N -0.179 120.193 120.570 -0.331 0.000 2.436 261 I HA 0.650 4.820 4.170 -0.001 0.000 0.289 261 I C 0.260 176.325 176.117 -0.087 0.000 1.010 261 I CA -0.973 60.109 61.300 -0.364 0.000 1.098 261 I CB 2.054 39.626 38.000 -0.713 0.000 1.266 261 I HN 0.181 nan 8.210 nan 0.000 0.434 262 R N 5.727 126.192 120.500 -0.058 0.000 2.604 262 R HA 0.384 4.723 4.340 -0.001 0.000 0.281 262 R C -1.142 174.991 176.300 -0.278 0.000 1.020 262 R CA -0.866 55.098 56.100 -0.226 0.000 0.899 262 R CB 2.233 32.417 30.300 -0.193 0.000 1.205 262 R HN 0.578 nan 8.270 nan 0.000 0.450 263 K N 2.842 122.849 120.400 -0.655 0.000 2.472 263 K HA -0.047 4.272 4.320 -0.001 0.000 0.280 263 K C 1.085 177.512 176.600 -0.288 0.000 1.028 263 K CA 0.341 56.329 56.287 -0.498 0.000 1.045 263 K CB 0.705 32.833 32.500 -0.622 0.000 0.902 263 K HN 0.496 nan 8.250 nan 0.000 0.478 264 R N 1.955 122.345 120.500 -0.184 0.000 2.189 264 R HA -0.148 4.192 4.340 -0.001 0.000 0.223 264 R C 0.160 176.367 176.300 -0.156 0.000 1.092 264 R CA 1.345 57.375 56.100 -0.116 0.000 0.989 264 R CB 0.234 30.514 30.300 -0.033 0.000 0.876 264 R HN 0.567 nan 8.270 nan 0.000 0.457 265 Q N -0.293 119.381 119.800 -0.211 0.000 2.607 265 Q HA 0.282 4.622 4.340 -0.001 0.000 0.247 265 Q C -2.316 173.549 176.000 -0.225 0.000 1.033 265 Q CA -1.773 53.921 55.803 -0.181 0.000 0.769 265 Q CB 1.752 30.412 28.738 -0.130 0.000 1.169 265 Q HN -0.015 nan 8.270 nan 0.000 0.508 266 P HA 0.060 nan 4.420 nan 0.000 0.257 266 P C -0.207 176.894 177.300 -0.332 0.000 1.281 266 P CA 0.135 63.005 63.100 -0.385 0.000 0.826 266 P CB 0.047 31.460 31.700 -0.478 0.000 1.237 267 F N -0.297 119.589 119.950 -0.107 0.000 2.754 267 F HA 0.168 4.694 4.527 -0.001 0.000 0.297 267 F C 1.523 177.284 175.800 -0.066 0.000 1.122 267 F CA -0.210 57.745 58.000 -0.074 0.000 1.400 267 F CB 0.151 39.116 39.000 -0.058 0.000 1.117 267 F HN -0.118 nan 8.300 nan 0.000 0.587 268 Q N 2.424 122.268 119.800 0.073 0.000 2.359 268 Q HA -0.033 4.307 4.340 -0.001 0.000 0.249 268 Q C 0.197 176.205 176.000 0.012 0.000 1.181 268 Q CA -0.106 55.706 55.803 0.016 0.000 0.897 268 Q CB 0.102 28.806 28.738 -0.058 0.000 1.424 268 Q HN 0.204 nan 8.270 nan 0.000 0.478 269 E N 2.900 123.124 120.200 0.040 0.000 2.498 269 E HA 0.111 4.461 4.350 -0.001 0.000 0.252 269 E C -0.506 176.111 176.600 0.028 0.000 1.025 269 E CA 0.541 56.963 56.400 0.037 0.000 0.938 269 E CB 0.016 29.742 29.700 0.044 0.000 0.947 269 E HN 0.841 nan 8.360 nan 0.000 0.478 270 G N 4.865 113.689 108.800 0.041 0.000 2.491 270 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.508 270 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.508 270 G C -1.242 173.798 174.900 0.233 0.000 1.143 270 G CA -0.679 44.469 45.100 0.079 0.000 1.277 270 G HN 0.401 nan 8.290 nan 0.000 0.599 271 F N 4.890 124.879 119.950 0.066 0.000 2.291 271 F HA 0.685 5.212 4.527 -0.001 0.000 0.368 271 F C 0.607 176.514 175.800 0.179 0.000 1.085 271 F CA -1.654 56.441 58.000 0.159 0.000 1.165 271 F CB 0.549 39.645 39.000 0.160 0.000 1.429 271 F HN 0.591 nan 8.300 nan 0.000 0.503 272 R N 7.177 127.831 120.500 0.255 0.000 2.513 272 R HA 0.693 5.032 4.340 -0.001 0.000 0.301 272 R C -1.604 174.746 176.300 0.084 0.000 0.968 272 R CA -0.861 55.284 56.100 0.074 0.000 0.872 272 R CB 1.659 32.002 30.300 0.072 0.000 1.177 272 R HN 0.646 nan 8.270 nan 0.000 0.444 273 I N -0.233 120.323 120.570 -0.023 0.000 2.433 273 I HA 0.583 4.752 4.170 -0.001 0.000 0.292 273 I C -0.818 175.316 176.117 0.029 0.000 1.001 273 I CA -0.537 60.751 61.300 -0.021 0.000 1.119 273 I CB 2.391 40.358 38.000 -0.056 0.000 1.289 273 I HN 0.691 nan 8.210 nan 0.000 0.438 274 T N 3.060 117.615 114.554 0.001 0.000 2.907 274 T HA 0.295 4.644 4.350 -0.001 0.000 0.290 274 T C 0.399 175.122 174.700 0.038 0.000 1.066 274 T CA -0.304 61.799 62.100 0.005 0.000 1.012 274 T CB 1.202 70.071 68.868 0.002 0.000 1.184 274 T HN 0.637 nan 8.240 nan 0.000 0.522 275 Y N 1.770 121.994 120.300 -0.127 0.000 2.207 275 Y HA -0.111 4.439 4.550 -0.001 0.000 0.287 275 Y C 1.759 177.591 175.900 -0.113 0.000 1.156 275 Y CA 2.463 60.492 58.100 -0.119 0.000 1.182 275 Y CB -0.453 37.917 38.460 -0.150 0.000 0.979 275 Y HN 0.791 nan 8.280 nan 0.000 0.521 276 D N -0.318 120.067 120.400 -0.024 0.000 2.178 276 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 276 D C 1.688 177.886 176.300 -0.169 0.000 0.980 276 D CA 1.622 55.533 54.000 -0.149 0.000 0.842 276 D CB -0.123 40.619 40.800 -0.098 0.000 0.948 276 D HN 0.401 nan 8.370 nan 0.000 0.472 277 D N -0.469 119.839 120.400 -0.153 0.000 2.249 277 D HA -0.003 4.636 4.640 -0.001 0.000 0.205 277 D C 1.378 177.596 176.300 -0.137 0.000 0.962 277 D CA 0.268 54.137 54.000 -0.217 0.000 0.860 277 D CB 0.207 40.810 40.800 -0.330 0.000 0.955 277 D HN 0.160 nan 8.370 nan 0.000 0.505 278 L N 1.302 122.479 121.223 -0.077 0.000 2.645 278 L HA 0.060 4.399 4.340 -0.001 0.000 0.235 278 L C 0.751 177.558 176.870 -0.105 0.000 1.150 278 L CA 0.263 55.085 54.840 -0.030 0.000 0.911 278 L CB -0.362 41.725 42.059 0.047 0.000 1.077 278 L HN -0.102 nan 8.230 nan 0.000 0.438 279 E N -0.234 119.872 120.200 -0.155 0.000 2.558 279 E HA 0.199 4.548 4.350 -0.001 0.000 0.255 279 E C 1.222 177.731 176.600 -0.152 0.000 0.968 279 E CA 0.916 57.207 56.400 -0.182 0.000 0.939 279 E CB 0.143 29.739 29.700 -0.173 0.000 0.921 279 E HN 0.371 nan 8.360 nan 0.000 0.477 280 G N 2.671 111.368 108.800 -0.173 0.000 2.253 280 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.209 280 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.209 280 G C 0.745 175.518 174.900 -0.210 0.000 0.997 280 G CA 0.198 45.199 45.100 -0.164 0.000 0.640 280 G HN 0.780 nan 8.290 nan 0.000 0.496 281 G N 0.521 109.196 108.800 -0.208 0.000 2.662 281 G HA2 0.212 4.172 3.960 -0.001 0.000 0.215 281 G HA3 0.212 4.172 3.960 -0.001 0.000 0.215 281 G C 0.688 175.405 174.900 -0.306 0.000 1.310 281 G CA 1.067 46.041 45.100 -0.210 0.000 0.849 281 G HN 1.202 nan 8.290 nan 0.000 0.568 282 N N 0.500 119.031 118.700 -0.282 0.000 2.608 282 N HA -0.147 4.592 4.740 -0.001 0.000 0.273 282 N C 0.436 175.721 175.510 -0.375 0.000 1.133 282 N CA 0.860 53.698 53.050 -0.352 0.000 0.726 282 N CB -1.357 36.769 38.487 -0.602 0.000 0.890 282 N HN 0.771 nan 8.380 nan 0.000 0.548 283 I N -0.606 119.833 120.570 -0.218 0.000 3.015 283 I HA 0.054 4.224 4.170 -0.001 0.000 0.309 283 I C -1.552 174.645 176.117 0.132 0.000 1.229 283 I CA -0.699 60.538 61.300 -0.105 0.000 1.430 283 I CB 0.170 37.974 38.000 -0.327 0.000 1.347 283 I HN 0.156 nan 8.210 nan 0.000 0.544 284 P HA 0.109 nan 4.420 nan 0.000 0.270 284 P C -0.234 177.388 177.300 0.536 0.000 1.223 284 P CA -0.213 63.208 63.100 0.534 0.000 0.785 284 P CB 0.657 32.692 31.700 0.559 0.000 0.923 285 A N 2.547 125.638 122.820 0.452 0.000 2.366 285 A HA 0.259 4.579 4.320 -0.001 0.000 0.249 285 A C 1.168 178.889 177.584 0.228 0.000 1.084 285 A CA -0.451 51.801 52.037 0.359 0.000 0.794 285 A CB -0.473 18.687 19.000 0.266 0.000 1.034 285 A HN 0.560 nan 8.150 nan 0.000 0.491 286 L N -0.424 120.898 121.223 0.164 0.000 2.483 286 L HA 0.381 4.720 4.340 -0.001 0.000 0.159 286 L C 0.096 176.958 176.870 -0.013 0.000 1.273 286 L CA 0.262 55.082 54.840 -0.033 0.000 2.526 286 L CB -0.127 41.933 42.059 0.001 0.000 2.598 286 L HN 0.704 nan 8.230 nan 0.000 0.766 287 L N -0.599 120.607 121.223 -0.028 0.000 2.847 287 L HA 0.225 4.564 4.340 -0.001 0.000 0.261 287 L C -1.304 175.549 176.870 -0.028 0.000 0.926 287 L CA -0.518 54.297 54.840 -0.042 0.000 1.010 287 L CB 1.468 43.479 42.059 -0.080 0.000 1.538 287 L HN 0.240 nan 8.230 nan 0.000 0.465 288 D N 3.693 124.078 120.400 -0.024 0.000 2.383 288 D HA 0.073 4.712 4.640 -0.001 0.000 0.275 288 D C 1.415 177.728 176.300 0.022 0.000 1.344 288 D CA 0.349 54.343 54.000 -0.009 0.000 0.984 288 D CB 1.250 42.042 40.800 -0.013 0.000 1.104 288 D HN 0.446 nan 8.370 nan 0.000 0.524 289 V N 3.610 123.539 119.914 0.026 0.000 2.250 289 V HA -0.283 3.836 4.120 -0.001 0.000 0.250 289 V C 1.855 177.994 176.094 0.074 0.000 1.060 289 V CA 1.707 64.039 62.300 0.054 0.000 1.030 289 V CB -0.343 31.500 31.823 0.034 0.000 0.643 289 V HN 0.524 nan 8.190 nan 0.000 0.445 290 D N 0.874 121.299 120.400 0.042 0.000 2.224 290 D HA 0.023 4.662 4.640 -0.001 0.000 0.205 290 D C 1.664 177.989 176.300 0.042 0.000 0.965 290 D CA 1.434 55.453 54.000 0.031 0.000 0.852 290 D CB -0.027 40.780 40.800 0.013 0.000 0.947 290 D HN 0.539 nan 8.370 nan 0.000 0.494 291 A N -0.259 122.593 122.820 0.053 0.000 2.648 291 A HA 0.116 4.436 4.320 -0.001 0.000 0.269 291 A C 0.545 178.213 177.584 0.140 0.000 1.392 291 A CA -0.012 52.062 52.037 0.062 0.000 1.019 291 A CB -0.461 18.558 19.000 0.031 0.000 1.009 291 A HN 0.333 nan 8.150 nan 0.000 0.565 292 Y N -2.299 117.988 120.300 -0.022 0.000 3.215 292 Y HA 0.072 4.621 4.550 -0.001 0.000 0.206 292 Y C 1.725 177.613 175.900 -0.019 0.000 1.054 292 Y CA 0.838 58.925 58.100 -0.022 0.000 1.550 292 Y CB -0.173 38.272 38.460 -0.026 0.000 1.434 292 Y HN 0.238 nan 8.280 nan 0.000 0.391 293 Q N 0.704 120.493 119.800 -0.018 0.000 2.083 293 Q HA 0.021 4.361 4.340 -0.001 0.000 0.198 293 Q C 1.714 177.652 176.000 -0.103 0.000 0.969 293 Q CA 1.519 57.236 55.803 -0.143 0.000 0.838 293 Q CB 0.076 28.797 28.738 -0.028 0.000 0.900 293 Q HN 0.563 nan 8.270 nan 0.000 0.436 294 A N -0.177 122.618 122.820 -0.043 0.000 2.218 294 A HA 0.058 4.377 4.320 -0.001 0.000 0.209 294 A C 1.587 179.149 177.584 -0.035 0.000 1.168 294 A CA 0.529 52.545 52.037 -0.035 0.000 0.804 294 A CB 0.037 19.028 19.000 -0.015 0.000 0.834 294 A HN 0.299 nan 8.150 nan 0.000 0.482 295 S N -0.963 114.717 115.700 -0.034 0.000 2.140 295 S HA 0.566 5.035 4.470 -0.001 0.000 0.218 295 S C 0.507 175.081 174.600 -0.043 0.000 1.282 295 S CA 0.452 58.640 58.200 -0.020 0.000 1.050 295 S CB -0.388 62.823 63.200 0.017 0.000 0.907 295 S HN 0.837 nan 8.310 nan 0.000 0.420 313 K N 1.088 121.515 120.400 0.045 0.000 2.345 313 K HA 0.526 4.845 4.320 -0.001 0.000 0.255 313 K C -2.063 174.580 176.600 0.072 0.000 0.934 313 K CA -1.252 55.090 56.287 0.092 0.000 0.801 313 K CB 1.922 34.490 32.500 0.114 0.000 1.137 313 K HN -0.187 nan 8.250 nan 0.000 0.424 314 P HA 0.027 nan 4.420 nan 0.000 0.262 314 P C 1.052 178.358 177.300 0.011 0.000 1.651 314 P CA -0.201 62.933 63.100 0.056 0.000 1.119 314 P CB 0.024 31.765 31.700 0.069 0.000 1.552 315 V N 0.013 119.897 119.914 -0.050 0.000 2.252 315 V HA -0.310 3.809 4.120 -0.001 0.000 0.255 315 V C 1.906 177.890 176.094 -0.184 0.000 1.071 315 V CA 2.255 64.407 62.300 -0.247 0.000 1.050 315 V CB -2.056 29.581 31.823 -0.309 0.000 0.654 315 V HN 0.270 nan 8.190 nan 0.000 0.448 316 I N -0.723 119.777 120.570 -0.117 0.000 3.472 316 I HA 0.212 4.381 4.170 -0.001 0.000 0.313 316 I C 0.858 176.933 176.117 -0.068 0.000 1.173 316 I CA 0.604 61.847 61.300 -0.095 0.000 1.198 316 I CB -0.952 37.003 38.000 -0.075 0.000 0.992 316 I HN 0.273 nan 8.210 nan 0.000 0.538 317 K N 2.785 123.145 120.400 -0.066 0.000 2.334 317 K HA 0.509 4.829 4.320 -0.001 0.000 0.265 317 K C -2.592 173.984 176.600 -0.040 0.000 1.039 317 K CA -1.982 54.279 56.287 -0.043 0.000 0.920 317 K CB 1.076 33.560 32.500 -0.027 0.000 1.160 317 K HN -0.006 nan 8.250 nan 0.000 0.451 318 P HA -0.030 nan 4.420 nan 0.000 0.272 318 P C -0.904 176.382 177.300 -0.024 0.000 1.230 318 P CA -0.613 62.485 63.100 -0.003 0.000 0.788 318 P CB 0.508 32.222 31.700 0.024 0.000 0.949 319 L N 2.854 124.063 121.223 -0.024 0.000 2.391 319 L HA 0.092 4.431 4.340 -0.001 0.000 0.249 319 L C 1.646 178.367 176.870 -0.249 0.000 1.308 319 L CA 0.757 55.532 54.840 -0.109 0.000 1.209 319 L CB -1.892 40.119 42.059 -0.080 0.000 1.401 319 L HN 0.383 nan 8.230 nan 0.000 0.416 320 T N 0.754 115.213 114.554 -0.158 0.000 2.684 320 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 320 T C 0.886 175.429 174.700 -0.261 0.000 1.032 320 T CA 2.204 64.213 62.100 -0.151 0.000 1.155 320 T CB 0.215 69.036 68.868 -0.079 0.000 0.857 320 T HN 0.692 nan 8.240 nan 0.000 0.457 321 E N -0.817 119.193 120.200 -0.317 0.000 2.428 321 E HA 0.537 4.886 4.350 -0.001 0.000 0.259 321 E C -1.466 174.889 176.600 -0.409 0.000 0.930 321 E CA -0.916 55.300 56.400 -0.308 0.000 0.823 321 E CB 1.493 31.107 29.700 -0.142 0.000 1.403 321 E HN 0.059 nan 8.360 nan 0.000 0.415 322 D N -0.617 119.657 120.400 -0.211 0.000 2.756 322 D HA 0.153 4.793 4.640 -0.001 0.000 0.226 322 D C 0.402 176.697 176.300 -0.009 0.000 1.186 322 D CA 0.027 53.971 54.000 -0.094 0.000 0.845 322 D CB 1.899 42.739 40.800 0.067 0.000 1.610 322 D HN 0.412 nan 8.370 nan 0.000 0.465 323 S N 3.272 118.976 115.700 0.007 0.000 2.287 323 S HA -0.361 4.109 4.470 -0.001 0.000 0.522 323 S C 0.745 175.356 174.600 0.018 0.000 0.946 323 S CA 2.268 60.480 58.200 0.019 0.000 3.250 323 S CB -0.610 62.613 63.200 0.038 0.000 2.279 323 S HN 0.616 nan 8.310 nan 0.000 0.548 324 K N 1.645 122.066 120.400 0.035 0.000 3.226 324 K HA 0.280 4.600 4.320 -0.001 0.000 0.268 324 K C -0.161 176.456 176.600 0.029 0.000 1.217 324 K CA 0.005 56.313 56.287 0.035 0.000 1.242 324 K CB -0.117 32.413 32.500 0.049 0.000 1.389 324 K HN 0.485 nan 8.250 nan 0.000 0.406 325 K N 1.754 122.160 120.400 0.010 0.000 3.974 325 K HA -0.224 4.095 4.320 -0.001 0.000 0.280 325 K C -1.087 175.514 176.600 0.002 0.000 0.949 325 K CA 0.702 56.986 56.287 -0.004 0.000 0.817 325 K CB -0.780 31.719 32.500 -0.001 0.000 1.535 325 K HN 0.445 nan 8.250 nan 0.000 0.444 326 R N 0.672 121.176 120.500 0.006 0.000 2.388 326 R HA 0.224 4.563 4.340 -0.001 0.000 0.314 326 R C 0.024 176.353 176.300 0.049 0.000 0.959 326 R CA -0.688 55.434 56.100 0.036 0.000 0.851 326 R CB 1.489 31.833 30.300 0.074 0.000 1.168 326 R HN 0.290 nan 8.270 nan 0.000 0.472 327 S N 1.790 117.511 115.700 0.035 0.000 2.568 327 S HA 0.036 4.505 4.470 -0.001 0.000 0.282 327 S C 0.329 175.050 174.600 0.201 0.000 1.338 327 S CA -0.353 57.865 58.200 0.031 0.000 1.045 327 S CB 0.418 63.620 63.200 0.003 0.000 0.873 327 S HN 0.707 nan 8.310 nan 0.000 0.516 328 Y N 1.157 121.463 120.300 0.010 0.000 2.493 328 Y HA 0.168 4.718 4.550 -0.001 0.000 0.275 328 Y C 0.556 176.400 175.900 -0.093 0.000 1.183 328 Y CA -0.765 57.356 58.100 0.035 0.000 1.258 328 Y CB -0.184 38.345 38.460 0.115 0.000 1.108 328 Y HN 0.781 nan 8.280 nan 0.000 0.521 329 N N 1.126 119.838 118.700 0.020 0.000 2.714 329 N HA -0.217 4.522 4.740 -0.001 0.000 0.252 329 N C -0.740 174.755 175.510 -0.026 0.000 1.014 329 N CA 0.335 53.336 53.050 -0.083 0.000 0.735 329 N CB -1.777 36.542 38.487 -0.280 0.000 0.924 329 N HN 0.385 nan 8.380 nan 0.000 0.540 330 L N 0.813 122.065 121.223 0.049 0.000 2.456 330 L HA 0.109 4.448 4.340 -0.001 0.000 0.272 330 L C 2.439 179.342 176.870 0.056 0.000 1.189 330 L CA -0.614 54.275 54.840 0.082 0.000 0.846 330 L CB 0.270 42.385 42.059 0.093 0.000 1.111 330 L HN 0.086 nan 8.230 nan 0.000 0.475 331 I N -0.087 120.531 120.570 0.080 0.000 2.113 331 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 331 I C 1.213 177.355 176.117 0.042 0.000 1.064 331 I CA 1.673 63.013 61.300 0.067 0.000 1.320 331 I CB -0.659 37.399 38.000 0.097 0.000 1.028 331 I HN 0.708 nan 8.210 nan 0.000 0.406 332 S N -1.167 114.556 115.700 0.038 0.000 2.705 332 S HA 0.341 4.810 4.470 -0.001 0.000 0.280 332 S C 0.699 175.308 174.600 0.015 0.000 1.174 332 S CA -0.668 57.544 58.200 0.019 0.000 0.823 332 S CB 1.564 64.771 63.200 0.013 0.000 1.162 332 S HN 0.115 nan 8.310 nan 0.000 0.487 333 N N 1.186 119.888 118.700 0.004 0.000 2.381 333 N HA -0.067 4.672 4.740 -0.001 0.000 0.182 333 N C 0.760 176.265 175.510 -0.010 0.000 1.025 333 N CA 0.856 53.904 53.050 -0.003 0.000 0.888 333 N CB -0.138 38.344 38.487 -0.008 0.000 0.965 333 N HN 0.530 nan 8.380 nan 0.000 0.438 334 D N 0.399 120.792 120.400 -0.012 0.000 2.117 334 D HA -0.087 4.553 4.640 -0.001 0.000 0.198 334 D C 0.702 176.980 176.300 -0.037 0.000 0.982 334 D CA 0.512 54.497 54.000 -0.025 0.000 0.828 334 D CB -0.027 40.760 40.800 -0.022 0.000 0.967 334 D HN 0.070 nan 8.370 nan 0.000 0.464 335 S N -0.051 115.637 115.700 -0.020 0.000 2.549 335 S HA 0.030 4.499 4.470 -0.001 0.000 0.286 335 S C 1.239 175.817 174.600 -0.037 0.000 1.314 335 S CA 0.041 58.223 58.200 -0.030 0.000 1.062 335 S CB 1.067 64.291 63.200 0.041 0.000 0.865 335 S HN 0.244 nan 8.310 nan 0.000 0.498 336 T N 2.670 117.135 114.554 -0.147 0.000 3.122 336 T HA 0.348 4.697 4.350 -0.001 0.000 0.250 336 T C 0.131 174.850 174.700 0.032 0.000 1.067 336 T CA -0.272 61.755 62.100 -0.123 0.000 0.966 336 T CB -0.585 68.148 68.868 -0.223 0.000 1.002 336 T HN 0.495 nan 8.240 nan 0.000 0.542 337 F N 1.709 121.718 119.950 0.099 0.000 2.575 337 F HA 0.580 5.106 4.527 -0.001 0.000 0.330 337 F C 0.926 176.792 175.800 0.111 0.000 1.056 337 F CA -1.549 56.517 58.000 0.111 0.000 0.964 337 F CB 1.913 40.956 39.000 0.072 0.000 1.258 337 F HN -0.011 nan 8.300 nan 0.000 0.484 338 T N -1.882 112.873 114.554 0.334 0.000 2.944 338 T HA 0.199 4.548 4.350 -0.001 0.000 0.284 338 T C 0.267 175.042 174.700 0.125 0.000 1.010 338 T CA -0.694 61.532 62.100 0.210 0.000 1.025 338 T CB 1.715 70.724 68.868 0.236 0.000 1.079 338 T HN 0.677 nan 8.240 nan 0.000 0.516 339 Q N -0.129 119.693 119.800 0.037 0.000 2.482 339 Q HA 0.063 4.403 4.340 -0.001 0.000 0.209 339 Q C -0.462 175.582 176.000 0.072 0.000 0.961 339 Q CA 0.338 56.169 55.803 0.047 0.000 0.945 339 Q CB -0.077 28.660 28.738 -0.001 0.000 1.012 339 Q HN 0.688 nan 8.270 nan 0.000 0.515 340 Y N 0.731 121.033 120.300 0.004 0.000 2.436 340 Y HA 0.155 4.704 4.550 -0.001 0.000 0.336 340 Y C 0.521 176.352 175.900 -0.115 0.000 1.049 340 Y CA -0.509 57.539 58.100 -0.087 0.000 1.294 340 Y CB 0.513 38.875 38.460 -0.164 0.000 1.179 340 Y HN -0.104 nan 8.280 nan 0.000 0.520 341 R N 1.832 122.393 120.500 0.101 0.000 2.532 341 R HA 0.402 4.741 4.340 -0.001 0.000 0.295 341 R C -0.901 175.349 176.300 -0.082 0.000 0.968 341 R CA -0.478 55.628 56.100 0.010 0.000 0.916 341 R CB 1.547 31.935 30.300 0.147 0.000 1.124 341 R HN 0.578 nan 8.270 nan 0.000 0.463 342 S N 3.046 118.668 115.700 -0.130 0.000 2.478 342 S HA 0.143 4.612 4.470 -0.001 0.000 0.312 342 S C 0.302 174.917 174.600 0.025 0.000 1.094 342 S CA -0.808 57.330 58.200 -0.104 0.000 1.081 342 S CB 0.591 63.656 63.200 -0.225 0.000 1.007 342 S HN 0.780 nan 8.310 nan 0.000 0.475 343 W N 5.520 126.826 121.300 0.010 0.000 2.335 343 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 343 W C 1.578 178.186 176.519 0.148 0.000 1.213 343 W CA 1.853 59.248 57.345 0.083 0.000 1.274 343 W CB -0.744 28.783 29.460 0.112 0.000 1.148 343 W HN 0.973 nan 8.180 nan 0.000 0.498 344 Y N 0.476 120.719 120.300 -0.095 0.000 2.224 344 Y HA -0.228 4.322 4.550 -0.001 0.000 0.289 344 Y C 2.230 177.933 175.900 -0.328 0.000 1.146 344 Y CA 2.437 60.369 58.100 -0.281 0.000 1.182 344 Y CB -0.624 37.857 38.460 0.034 0.000 0.983 344 Y HN -0.063 nan 8.280 nan 0.000 0.524 345 L N -0.835 120.280 121.223 -0.181 0.000 2.179 345 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 345 L C 2.665 179.372 176.870 -0.272 0.000 1.096 345 L CA 1.005 55.734 54.840 -0.184 0.000 0.779 345 L CB -1.172 40.888 42.059 0.001 0.000 0.922 345 L HN 0.304 nan 8.230 nan 0.000 0.443 346 A N -0.510 122.135 122.820 -0.291 0.000 1.897 346 A HA -0.250 4.070 4.320 -0.001 0.000 0.215 346 A C 2.168 179.522 177.584 -0.383 0.000 1.181 346 A CA 1.067 52.939 52.037 -0.274 0.000 0.620 346 A CB -0.748 18.140 19.000 -0.186 0.000 0.821 346 A HN 0.396 nan 8.150 nan 0.000 0.443 347 Y N 0.533 120.419 120.300 -0.690 0.000 2.293 347 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 347 Y C 2.253 177.807 175.900 -0.577 0.000 1.137 347 Y CA 1.920 59.605 58.100 -0.691 0.000 1.202 347 Y CB 0.071 37.822 38.460 -1.182 0.000 0.990 347 Y HN 0.322 nan 8.280 nan 0.000 0.537 348 N N -1.992 116.291 118.700 -0.695 0.000 2.508 348 N HA -0.033 4.707 4.740 -0.001 0.000 0.186 348 N C 0.886 176.047 175.510 -0.581 0.000 1.034 348 N CA 1.038 53.613 53.050 -0.792 0.000 0.885 348 N CB -0.097 37.588 38.487 -1.336 0.000 1.135 348 N HN 0.395 nan 8.380 nan 0.000 0.435 349 Y N 0.358 120.470 120.300 -0.314 0.000 2.442 349 Y HA 0.359 4.908 4.550 -0.001 0.000 0.250 349 Y C 1.629 177.405 175.900 -0.207 0.000 1.113 349 Y CA -0.590 57.369 58.100 -0.235 0.000 1.273 349 Y CB 0.493 38.812 38.460 -0.234 0.000 1.138 349 Y HN -0.092 nan 8.280 nan 0.000 0.522 350 G N 0.062 108.803 108.800 -0.099 0.000 2.588 350 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.278 350 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.278 350 G C -1.124 173.712 174.900 -0.107 0.000 1.307 350 G CA -0.362 44.671 45.100 -0.113 0.000 1.016 350 G HN 0.048 nan 8.290 nan 0.000 0.503 351 D N 0.131 120.478 120.400 -0.090 0.000 2.382 351 D HA 0.185 4.824 4.640 -0.001 0.000 0.259 351 D C -0.851 175.389 176.300 -0.099 0.000 1.224 351 D CA -1.606 52.349 54.000 -0.074 0.000 0.894 351 D CB 1.396 42.166 40.800 -0.050 0.000 1.127 351 D HN -0.015 nan 8.370 nan 0.000 0.487 352 P HA -0.113 nan 4.420 nan 0.000 0.230 352 P C 0.536 177.782 177.300 -0.089 0.000 1.158 352 P CA 1.020 64.036 63.100 -0.140 0.000 0.769 352 P CB 0.436 32.059 31.700 -0.130 0.000 0.807 353 Q N -2.005 117.765 119.800 -0.051 0.000 2.391 353 Q HA 0.093 4.432 4.340 -0.001 0.000 0.243 353 Q C 1.808 177.811 176.000 0.004 0.000 0.874 353 Q CA 0.680 56.472 55.803 -0.018 0.000 0.950 353 Q CB 0.213 28.944 28.738 -0.012 0.000 1.103 353 Q HN 0.076 nan 8.270 nan 0.000 0.544 354 T N -0.115 114.434 114.554 -0.008 0.000 2.976 354 T HA 0.113 4.462 4.350 -0.001 0.000 0.257 354 T C 0.642 175.350 174.700 0.014 0.000 1.051 354 T CA 0.946 63.048 62.100 0.003 0.000 1.141 354 T CB 0.179 69.038 68.868 -0.016 0.000 0.881 354 T HN 0.346 nan 8.240 nan 0.000 0.461 355 G N -0.300 108.497 108.800 -0.005 0.000 3.107 355 G HA2 0.529 4.489 3.960 -0.001 0.000 0.232 355 G HA3 0.529 4.489 3.960 -0.001 0.000 0.232 355 G C 0.668 175.603 174.900 0.058 0.000 1.339 355 G CA -0.743 44.357 45.100 -0.001 0.000 1.033 355 G HN 0.209 nan 8.290 nan 0.000 0.567 356 I N -0.062 120.553 120.570 0.075 0.000 2.730 356 I HA -0.199 3.971 4.170 -0.001 0.000 0.266 356 I C 2.813 179.085 176.117 0.260 0.000 1.228 356 I CA 0.908 62.357 61.300 0.249 0.000 1.445 356 I CB 0.104 38.271 38.000 0.278 0.000 1.102 356 I HN 0.475 nan 8.210 nan 0.000 0.464 357 R N -0.175 120.281 120.500 -0.074 0.000 2.148 357 R HA -0.168 4.171 4.340 -0.001 0.000 0.227 357 R C 2.409 178.683 176.300 -0.043 0.000 1.103 357 R CA 1.609 57.486 56.100 -0.372 0.000 0.983 357 R CB -0.066 29.803 30.300 -0.719 0.000 0.874 357 R HN 0.321 nan 8.270 nan 0.000 0.451 358 S N -0.576 115.167 115.700 0.072 0.000 2.425 358 S HA -0.099 4.370 4.470 -0.001 0.000 0.225 358 S C 1.613 176.329 174.600 0.193 0.000 1.024 358 S CA 0.124 58.392 58.200 0.113 0.000 0.951 358 S CB -0.326 62.934 63.200 0.100 0.000 0.796 358 S HN 0.588 nan 8.310 nan 0.000 0.498 359 W N 2.716 124.086 121.300 0.118 0.000 2.388 359 W HA 0.082 4.742 4.660 -0.001 0.000 0.294 359 W C 1.072 177.715 176.519 0.207 0.000 1.212 359 W CA 1.621 59.065 57.345 0.164 0.000 1.271 359 W CB -0.387 29.194 29.460 0.203 0.000 1.126 359 W HN 0.462 nan 8.180 nan 0.000 0.535 360 T N -1.734 113.088 114.554 0.447 0.000 2.654 360 T HA 0.542 4.891 4.350 -0.001 0.000 0.289 360 T C -1.565 173.443 174.700 0.515 0.000 1.062 360 T CA -0.721 61.653 62.100 0.455 0.000 1.041 360 T CB 1.584 70.867 68.868 0.692 0.000 1.417 360 T HN -0.108 nan 8.240 nan 0.000 0.510 361 L N 1.025 122.470 121.223 0.370 0.000 2.455 361 L HA 0.753 5.092 4.340 -0.001 0.000 0.264 361 L C -1.731 175.100 176.870 -0.065 0.000 0.968 361 L CA -0.950 54.015 54.840 0.208 0.000 0.827 361 L CB 2.007 44.123 42.059 0.095 0.000 1.317 361 L HN 0.739 nan 8.230 nan 0.000 0.407 362 L N 5.069 126.068 121.223 -0.374 0.000 2.295 362 L HA 0.495 4.835 4.340 -0.001 0.000 0.288 362 L C -0.806 176.025 176.870 -0.066 0.000 1.079 362 L CA 0.142 54.823 54.840 -0.265 0.000 0.830 362 L CB -0.249 41.530 42.059 -0.467 0.000 1.200 362 L HN 0.753 nan 8.230 nan 0.000 0.438 363 C N 1.848 121.122 119.300 -0.044 0.000 2.486 363 C HA 0.689 5.148 4.460 -0.001 0.000 0.348 363 C C 0.817 175.778 174.990 -0.048 0.000 1.203 363 C CA -0.805 58.184 59.018 -0.049 0.000 1.911 363 C CB 1.563 29.256 27.740 -0.078 0.000 2.340 363 C HN 0.825 nan 8.230 nan 0.000 0.511 364 T N 1.961 116.477 114.554 -0.064 0.000 2.918 364 T HA 0.275 4.624 4.350 -0.001 0.000 0.302 364 T C -2.301 172.338 174.700 -0.101 0.000 1.045 364 T CA -0.709 61.337 62.100 -0.089 0.000 1.114 364 T CB 0.235 69.033 68.868 -0.116 0.000 0.965 364 T HN 0.619 nan 8.240 nan 0.000 0.540 365 P HA 0.118 nan 4.420 nan 0.000 0.261 365 P C -0.828 176.403 177.300 -0.115 0.000 1.183 365 P CA 0.125 63.154 63.100 -0.118 0.000 0.761 365 P CB 0.278 31.914 31.700 -0.107 0.000 0.785 366 D N 2.908 123.236 120.400 -0.120 0.000 2.412 366 D HA 0.050 4.689 4.640 -0.001 0.000 0.224 366 D C 0.950 177.189 176.300 -0.101 0.000 1.093 366 D CA -0.552 53.386 54.000 -0.104 0.000 0.850 366 D CB 0.853 41.590 40.800 -0.104 0.000 1.046 366 D HN -0.063 nan 8.370 nan 0.000 0.507 367 V N 3.524 123.387 119.914 -0.084 0.000 3.026 367 V HA -0.155 3.964 4.120 -0.001 0.000 0.265 367 V C 1.517 177.574 176.094 -0.061 0.000 1.121 367 V CA 2.297 64.558 62.300 -0.066 0.000 1.142 367 V CB -0.343 31.455 31.823 -0.042 0.000 0.730 367 V HN 0.715 nan 8.190 nan 0.000 0.503 368 T N -2.729 111.783 114.554 -0.070 0.000 3.010 368 T HA -0.023 4.326 4.350 -0.001 0.000 0.252 368 T C 1.277 175.919 174.700 -0.098 0.000 1.047 368 T CA 0.835 62.889 62.100 -0.077 0.000 1.140 368 T CB -0.165 68.666 68.868 -0.062 0.000 0.885 368 T HN 0.543 nan 8.240 nan 0.000 0.464 369 C N 0.102 119.342 119.300 -0.100 0.000 5.277 369 C HA -0.046 4.413 4.460 -0.001 0.000 0.225 369 C C 1.893 176.818 174.990 -0.108 0.000 1.237 369 C CA 0.322 59.276 59.018 -0.107 0.000 1.297 369 C CB -1.850 25.830 27.740 -0.101 0.000 1.947 369 C HN 0.829 nan 8.230 nan 0.000 0.642 370 G N -0.950 107.785 108.800 -0.108 0.000 4.130 370 G HA2 0.424 4.383 3.960 -0.001 0.000 0.162 370 G HA3 0.424 4.383 3.960 -0.001 0.000 0.162 370 G C 0.353 175.192 174.900 -0.101 0.000 1.099 370 G CA 0.917 45.951 45.100 -0.111 0.000 0.889 370 G HN 1.987 nan 8.290 nan 0.000 0.547 371 S N 0.676 116.319 115.700 -0.094 0.000 3.356 371 S HA -0.215 4.255 4.470 -0.001 0.000 0.376 371 S C -0.107 174.440 174.600 -0.090 0.000 0.924 371 S CA 1.467 59.620 58.200 -0.079 0.000 1.316 371 S CB -1.870 61.297 63.200 -0.054 0.000 0.922 371 S HN 0.721 nan 8.310 nan 0.000 0.553 372 E N 1.809 121.937 120.200 -0.119 0.000 2.349 372 E HA 0.233 4.582 4.350 -0.001 0.000 0.265 372 E C 0.843 177.359 176.600 -0.140 0.000 1.064 372 E CA -0.754 55.559 56.400 -0.143 0.000 0.886 372 E CB 0.437 30.023 29.700 -0.190 0.000 1.036 372 E HN 0.767 nan 8.360 nan 0.000 0.413 373 Q N 1.219 120.913 119.800 -0.178 0.000 2.260 373 Q HA 0.318 4.657 4.340 -0.001 0.000 0.242 373 Q C -0.384 175.462 176.000 -0.255 0.000 0.932 373 Q CA -0.603 55.099 55.803 -0.169 0.000 0.891 373 Q CB 1.242 29.891 28.738 -0.148 0.000 1.222 373 Q HN 0.295 nan 8.270 nan 0.000 0.453 374 V N -0.136 119.711 119.914 -0.113 0.000 2.975 374 V HA 0.675 4.794 4.120 -0.001 0.000 0.318 374 V C -1.025 175.198 176.094 0.215 0.000 1.077 374 V CA -1.076 61.193 62.300 -0.051 0.000 1.000 374 V CB 0.947 32.724 31.823 -0.077 0.000 1.066 374 V HN 0.769 nan 8.190 nan 0.000 0.452 375 Y N -1.064 119.197 120.300 -0.065 0.000 2.406 375 Y HA 0.625 5.175 4.550 -0.001 0.000 0.340 375 Y C -0.819 175.063 175.900 -0.029 0.000 0.975 375 Y CA -0.825 57.276 58.100 0.002 0.000 1.056 375 Y CB 1.286 39.789 38.460 0.072 0.000 1.210 375 Y HN 0.685 nan 8.280 nan 0.000 0.448 376 W N 1.928 123.229 121.300 0.002 0.000 2.316 376 W HA 0.610 5.269 4.660 -0.001 0.000 0.321 376 W C -0.454 175.992 176.519 -0.121 0.000 1.203 376 W CA -0.364 56.938 57.345 -0.071 0.000 1.214 376 W CB 1.551 30.895 29.460 -0.192 0.000 1.169 376 W HN 0.451 nan 8.180 nan 0.000 0.561 377 S N 2.549 118.347 115.700 0.164 0.000 2.672 377 S HA 0.569 5.039 4.470 -0.001 0.000 0.291 377 S C -0.855 173.700 174.600 -0.076 0.000 1.145 377 S CA -0.856 57.331 58.200 -0.021 0.000 1.013 377 S CB 1.138 64.333 63.200 -0.007 0.000 1.017 377 S HN 0.482 nan 8.310 nan 0.000 0.487 378 L N 2.686 123.823 121.223 -0.143 0.000 3.209 378 L HA 0.360 4.699 4.340 -0.001 0.000 0.279 378 L C -2.068 174.673 176.870 -0.215 0.000 1.301 378 L CA -1.435 53.309 54.840 -0.160 0.000 1.004 378 L CB 0.999 42.982 42.059 -0.126 0.000 1.402 378 L HN 0.455 nan 8.230 nan 0.000 0.577 379 P HA -0.038 nan 4.420 nan 0.000 0.239 379 P C -0.034 177.122 177.300 -0.239 0.000 1.184 379 P CA 0.670 63.588 63.100 -0.302 0.000 0.760 379 P CB -0.073 31.344 31.700 -0.471 0.000 0.884 380 D N -2.772 117.496 120.400 -0.219 0.000 2.363 380 D HA 0.171 4.810 4.640 -0.001 0.000 0.214 380 D C 1.309 177.539 176.300 -0.117 0.000 1.093 380 D CA 0.042 53.950 54.000 -0.152 0.000 0.837 380 D CB -0.061 40.653 40.800 -0.143 0.000 0.948 380 D HN 0.137 nan 8.370 nan 0.000 0.507 381 M N -0.910 118.618 119.600 -0.119 0.000 2.893 381 M HA 0.328 4.807 4.480 -0.001 0.000 0.201 381 M C -0.622 175.635 176.300 -0.072 0.000 1.926 381 M CA 0.018 55.260 55.300 -0.096 0.000 1.302 381 M CB 0.514 33.050 32.600 -0.108 0.000 1.249 381 M HN -0.173 nan 8.290 nan 0.000 0.599 382 M N 2.443 121.995 119.600 -0.080 0.000 2.249 382 M HA 0.069 4.548 4.480 -0.001 0.000 0.340 382 M C -0.494 175.782 176.300 -0.040 0.000 1.166 382 M CA 0.752 56.020 55.300 -0.054 0.000 1.115 382 M CB 0.528 33.087 32.600 -0.068 0.000 1.606 382 M HN 0.237 nan 8.290 nan 0.000 0.448 383 Q N 2.792 122.590 119.800 -0.004 0.000 2.276 383 Q HA 0.057 4.397 4.340 -0.001 0.000 0.267 383 Q C -0.694 175.310 176.000 0.007 0.000 1.135 383 Q CA -0.233 55.576 55.803 0.010 0.000 0.910 383 Q CB -0.393 28.365 28.738 0.033 0.000 1.271 383 Q HN 0.605 nan 8.270 nan 0.000 0.417 384 D N 4.391 124.786 120.400 -0.008 0.000 2.661 384 D HA -0.038 4.601 4.640 -0.001 0.000 0.244 384 D C -2.220 174.147 176.300 0.112 0.000 1.196 384 D CA -0.813 53.189 54.000 0.003 0.000 0.881 384 D CB -0.100 40.700 40.800 -0.001 0.000 1.141 384 D HN 0.193 nan 8.370 nan 0.000 0.530 385 P HA -0.030 nan 4.420 nan 0.000 0.272 385 P C -0.172 177.287 177.300 0.264 0.000 1.243 385 P CA -0.640 62.615 63.100 0.258 0.000 0.803 385 P CB 0.264 32.199 31.700 0.391 0.000 0.974 386 V N -2.045 117.932 119.914 0.105 0.000 2.694 386 V HA 0.132 4.251 4.120 -0.001 0.000 0.306 386 V C 1.109 177.157 176.094 -0.075 0.000 1.054 386 V CA 0.666 62.974 62.300 0.015 0.000 1.161 386 V CB -0.745 31.063 31.823 -0.026 0.000 0.916 386 V HN 1.015 nan 8.190 nan 0.000 0.490 387 T N 0.663 115.187 114.554 -0.050 0.000 9.545 387 T HA -0.281 4.068 4.350 -0.001 0.000 0.344 387 T C -0.096 174.592 174.700 -0.019 0.000 1.908 387 T CA 1.199 63.241 62.100 -0.096 0.000 3.011 387 T CB -2.663 66.081 68.868 -0.207 0.000 2.298 387 T HN 0.900 nan 8.240 nan 0.000 0.992 388 F N 3.605 123.557 119.950 0.004 0.000 2.506 388 F HA 0.528 5.054 4.527 -0.001 0.000 0.371 388 F C 1.335 177.146 175.800 0.018 0.000 1.078 388 F CA -1.187 56.819 58.000 0.010 0.000 1.195 388 F CB 0.562 39.567 39.000 0.008 0.000 1.099 388 F HN 0.016 nan 8.300 nan 0.000 0.548 389 R N 1.730 122.386 120.500 0.261 0.000 2.585 389 R HA -0.020 4.319 4.340 -0.001 0.000 0.275 389 R C 0.101 176.475 176.300 0.124 0.000 1.018 389 R CA -0.128 56.060 56.100 0.147 0.000 1.072 389 R CB 0.743 31.114 30.300 0.117 0.000 0.953 389 R HN 0.489 nan 8.270 nan 0.000 0.419 390 S N 1.688 117.443 115.700 0.091 0.000 2.411 390 S HA 0.184 4.653 4.470 -0.001 0.000 0.304 390 S C -0.046 174.606 174.600 0.086 0.000 1.098 390 S CA -0.157 58.087 58.200 0.074 0.000 1.068 390 S CB 0.251 63.483 63.200 0.052 0.000 1.032 390 S HN 0.559 nan 8.310 nan 0.000 0.511 391 T N 1.912 116.544 114.554 0.129 0.000 2.858 391 T HA 0.596 4.945 4.350 -0.001 0.000 0.285 391 T C 0.496 175.338 174.700 0.236 0.000 1.052 391 T CA -0.174 62.007 62.100 0.136 0.000 1.009 391 T CB 1.451 70.372 68.868 0.088 0.000 1.241 391 T HN 0.587 nan 8.240 nan 0.000 0.542 392 S N 0.277 116.076 115.700 0.165 0.000 2.819 392 S HA 0.321 4.790 4.470 -0.001 0.000 0.249 392 S C 0.132 174.723 174.600 -0.015 0.000 1.030 392 S CA -0.431 57.897 58.200 0.213 0.000 1.052 392 S CB -0.006 63.262 63.200 0.113 0.000 1.017 392 S HN 0.632 nan 8.310 nan 0.000 0.576 393 Q N 1.226 120.919 119.800 -0.179 0.000 2.337 393 Q HA 0.414 4.754 4.340 -0.001 0.000 0.255 393 Q C 0.419 175.931 176.000 -0.813 0.000 0.997 393 Q CA -0.333 55.277 55.803 -0.322 0.000 0.925 393 Q CB 0.525 29.152 28.738 -0.186 0.000 1.212 393 Q HN 0.528 nan 8.270 nan 0.000 0.436 394 I N 1.276 121.339 120.570 -0.845 0.000 2.953 394 I HA -0.256 3.913 4.170 -0.001 0.000 0.271 394 I C 1.175 176.896 176.117 -0.661 0.000 1.286 394 I CA 0.957 61.604 61.300 -1.090 0.000 1.449 394 I CB -0.047 37.727 38.000 -0.376 0.000 1.086 394 I HN 0.391 nan 8.210 nan 0.000 0.483 395 S N -0.780 114.647 115.700 -0.455 0.000 2.539 395 S HA 0.142 4.611 4.470 -0.001 0.000 0.221 395 S C 1.182 175.700 174.600 -0.136 0.000 0.987 395 S CA -0.260 57.817 58.200 -0.205 0.000 0.929 395 S CB -0.022 63.097 63.200 -0.135 0.000 0.832 395 S HN 0.513 nan 8.310 nan 0.000 0.492 396 N N 0.451 119.027 118.700 -0.207 0.000 2.217 396 N HA 0.216 4.956 4.740 -0.001 0.000 0.239 396 N C -1.233 174.299 175.510 0.036 0.000 1.330 396 N CA -0.101 52.919 53.050 -0.049 0.000 0.838 396 N CB 0.389 38.867 38.487 -0.014 0.000 1.287 396 N HN 0.093 nan 8.380 nan 0.000 0.498 397 F N 3.620 123.532 119.950 -0.064 0.000 2.590 397 F HA 0.140 4.667 4.527 -0.001 0.000 0.389 397 F C -1.402 174.240 175.800 -0.263 0.000 1.049 397 F CA -1.736 56.191 58.000 -0.121 0.000 1.199 397 F CB -0.246 38.702 39.000 -0.087 0.000 1.058 397 F HN 0.062 nan 8.300 nan 0.000 0.556 398 P HA -0.094 nan 4.420 nan 0.000 0.265 398 P C -0.430 176.442 177.300 -0.714 0.000 1.167 398 P CA 0.226 62.863 63.100 -0.773 0.000 0.760 398 P CB 0.543 31.956 31.700 -0.479 0.000 0.783 399 V N 4.132 123.388 119.914 -1.097 0.000 2.394 399 V HA 0.094 4.213 4.120 -0.001 0.000 0.282 399 V C 1.560 177.517 176.094 -0.229 0.000 1.031 399 V CA -0.147 61.873 62.300 -0.465 0.000 0.881 399 V CB 1.525 33.136 31.823 -0.353 0.000 0.982 399 V HN 0.541 nan 8.190 nan 0.000 0.451 400 V N 2.019 121.866 119.914 -0.112 0.000 3.565 400 V HA 0.713 4.833 4.120 -0.001 0.000 0.260 400 V C 0.634 176.732 176.094 0.007 0.000 1.231 400 V CA 1.025 63.296 62.300 -0.049 0.000 1.100 400 V CB 0.216 31.988 31.823 -0.085 0.000 0.807 400 V HN 0.973 nan 8.190 nan 0.000 0.454 401 G N -0.830 107.987 108.800 0.029 0.000 2.616 401 G HA2 0.712 4.671 3.960 -0.001 0.000 0.294 401 G HA3 0.712 4.671 3.960 -0.001 0.000 0.294 401 G C -1.443 173.625 174.900 0.279 0.000 1.489 401 G CA -0.164 45.012 45.100 0.126 0.000 0.836 401 G HN 1.088 nan 8.290 nan 0.000 0.527 402 A N 0.814 123.921 122.820 0.479 0.000 2.385 402 A HA 0.823 5.142 4.320 -0.001 0.000 0.290 402 A C -0.415 177.465 177.584 0.493 0.000 1.094 402 A CA -0.438 51.894 52.037 0.492 0.000 0.729 402 A CB 1.609 20.901 19.000 0.487 0.000 1.194 402 A HN 0.668 nan 8.150 nan 0.000 0.442 403 E N 0.965 121.435 120.200 0.450 0.000 2.254 403 E HA 0.570 4.920 4.350 -0.001 0.000 0.261 403 E C -0.834 175.863 176.600 0.161 0.000 1.051 403 E CA -0.717 55.880 56.400 0.328 0.000 0.902 403 E CB 1.249 31.162 29.700 0.355 0.000 1.168 403 E HN 0.622 nan 8.360 nan 0.000 0.423 404 L N 3.095 124.381 121.223 0.104 0.000 2.305 404 L HA 0.231 4.570 4.340 -0.001 0.000 0.281 404 L C -0.970 175.917 176.870 0.029 0.000 1.085 404 L CA -0.544 54.319 54.840 0.039 0.000 0.813 404 L CB 0.928 42.997 42.059 0.017 0.000 1.157 404 L HN 0.450 nan 8.230 nan 0.000 0.436 405 L N 8.804 130.021 121.223 -0.010 0.000 2.660 405 L HA 0.196 4.535 4.340 -0.001 0.000 0.272 405 L C -2.005 174.864 176.870 -0.001 0.000 1.194 405 L CA -1.038 53.792 54.840 -0.017 0.000 0.945 405 L CB -0.407 41.617 42.059 -0.057 0.000 1.212 405 L HN 0.544 nan 8.230 nan 0.000 0.490 406 P HA 0.144 nan 4.420 nan 0.000 0.244 406 P C -1.345 175.985 177.300 0.051 0.000 1.769 406 P CA 0.008 63.139 63.100 0.051 0.000 1.102 406 P CB -0.122 31.637 31.700 0.099 0.000 1.937 407 V N 1.540 121.482 119.914 0.047 0.000 2.711 407 V HA 0.555 4.674 4.120 -0.001 0.000 0.304 407 V C -0.443 175.735 176.094 0.140 0.000 1.097 407 V CA -0.790 61.557 62.300 0.078 0.000 0.906 407 V CB 1.927 33.740 31.823 -0.015 0.000 1.015 407 V HN 0.577 nan 8.190 nan 0.000 0.427 408 H N 1.615 120.679 119.070 -0.011 0.000 2.864 408 H HA 0.744 5.299 4.556 -0.001 0.000 0.354 408 H C -0.609 174.710 175.328 -0.016 0.000 1.208 408 H CA -0.534 55.502 56.048 -0.019 0.000 1.191 408 H CB 1.934 31.688 29.762 -0.013 0.000 1.889 408 H HN 0.756 nan 8.280 nan 0.000 0.574 409 S N 0.677 116.384 115.700 0.012 0.000 2.465 409 S HA 0.280 4.749 4.470 -0.001 0.000 0.279 409 S C -0.305 174.132 174.600 -0.272 0.000 1.201 409 S CA -0.688 57.436 58.200 -0.126 0.000 1.053 409 S CB -0.189 62.961 63.200 -0.085 0.000 0.953 409 S HN 0.540 nan 8.310 nan 0.000 0.488 410 K N 3.505 123.706 120.400 -0.332 0.000 2.316 410 K HA 0.379 4.698 4.320 -0.001 0.000 0.267 410 K C -0.236 175.961 176.600 -0.672 0.000 1.025 410 K CA -0.386 55.654 56.287 -0.411 0.000 0.896 410 K CB 1.049 33.384 32.500 -0.275 0.000 1.124 410 K HN 0.676 nan 8.250 nan 0.000 0.451 411 S N 3.362 118.648 115.700 -0.690 0.000 2.585 411 S HA 0.636 5.106 4.470 -0.001 0.000 0.277 411 S C -0.423 173.489 174.600 -1.146 0.000 1.241 411 S CA -0.546 57.223 58.200 -0.718 0.000 1.041 411 S CB 0.381 63.385 63.200 -0.327 0.000 0.987 411 S HN 0.355 nan 8.310 nan 0.000 0.512 412 F N 0.247 120.205 119.950 0.012 0.000 2.664 412 F HA 0.563 5.089 4.527 -0.001 0.000 0.329 412 F C -0.596 175.286 175.800 0.136 0.000 1.090 412 F CA -1.222 56.807 58.000 0.049 0.000 0.978 412 F CB 1.133 40.146 39.000 0.022 0.000 1.378 412 F HN 0.631 nan 8.300 nan 0.000 0.495 413 Y N 1.108 121.500 120.300 0.154 0.000 2.446 413 Y HA 0.550 5.099 4.550 -0.001 0.000 0.338 413 Y C -0.878 175.076 175.900 0.090 0.000 1.055 413 Y CA -1.054 57.096 58.100 0.083 0.000 1.101 413 Y CB 1.710 40.199 38.460 0.048 0.000 1.221 413 Y HN 0.604 nan 8.280 nan 0.000 0.460 414 N N 2.932 121.581 118.700 -0.085 0.000 2.697 414 N HA 0.148 4.887 4.740 -0.001 0.000 0.271 414 N C -0.997 174.351 175.510 -0.270 0.000 1.149 414 N CA -0.259 52.733 53.050 -0.096 0.000 0.939 414 N CB 0.965 39.435 38.487 -0.027 0.000 1.534 414 N HN 0.609 nan 8.380 nan 0.000 0.556 415 D N 1.229 121.517 120.400 -0.187 0.000 2.348 415 D HA 0.034 4.673 4.640 -0.001 0.000 0.211 415 D C 0.578 176.837 176.300 -0.068 0.000 0.998 415 D CA 0.685 54.587 54.000 -0.164 0.000 0.873 415 D CB 0.457 41.242 40.800 -0.025 0.000 0.925 415 D HN 0.620 nan 8.370 nan 0.000 0.524 416 Q N -0.222 119.589 119.800 0.017 0.000 2.491 416 Q HA 0.074 4.413 4.340 -0.001 0.000 0.214 416 Q C 1.564 177.539 176.000 -0.042 0.000 0.970 416 Q CA 0.042 55.908 55.803 0.105 0.000 0.960 416 Q CB 0.265 29.091 28.738 0.146 0.000 0.996 416 Q HN 0.176 nan 8.270 nan 0.000 0.524 417 A N -0.078 122.664 122.820 -0.130 0.000 2.014 417 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 417 A C 2.135 179.585 177.584 -0.223 0.000 1.163 417 A CA 0.765 52.710 52.037 -0.153 0.000 0.652 417 A CB -0.112 18.790 19.000 -0.164 0.000 0.808 417 A HN 0.234 nan 8.150 nan 0.000 0.449 418 V N -1.419 118.268 119.914 -0.379 0.000 2.307 418 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 418 V C 1.650 177.327 176.094 -0.695 0.000 1.045 418 V CA 1.481 63.425 62.300 -0.595 0.000 1.024 418 V CB -1.021 30.285 31.823 -0.861 0.000 0.651 418 V HN 0.719 nan 8.190 nan 0.000 0.449 419 Y N 0.605 120.896 120.300 -0.015 0.000 2.596 419 Y HA 0.157 4.707 4.550 -0.001 0.000 0.316 419 Y C 2.260 178.159 175.900 -0.001 0.000 1.156 419 Y CA 0.255 58.354 58.100 -0.002 0.000 1.300 419 Y CB -0.803 37.652 38.460 -0.008 0.000 1.130 419 Y HN 0.279 nan 8.280 nan 0.000 0.518 420 S N -0.828 114.852 115.700 -0.033 0.000 2.399 420 S HA -0.259 4.210 4.470 -0.001 0.000 0.231 420 S C 1.727 176.350 174.600 0.039 0.000 1.022 420 S CA 1.095 59.291 58.200 -0.005 0.000 0.983 420 S CB -0.209 62.963 63.200 -0.047 0.000 0.803 420 S HN 0.594 nan 8.310 nan 0.000 0.480 421 Q N 0.914 120.738 119.800 0.040 0.000 2.096 421 Q HA 0.054 4.393 4.340 -0.001 0.000 0.204 421 Q C 1.861 177.945 176.000 0.139 0.000 0.982 421 Q CA 1.353 57.206 55.803 0.082 0.000 0.850 421 Q CB -0.455 28.322 28.738 0.064 0.000 0.901 421 Q HN 0.564 nan 8.270 nan 0.000 0.422 422 L N 0.581 121.907 121.223 0.171 0.000 2.650 422 L HA -0.004 4.336 4.340 -0.001 0.000 0.235 422 L C 1.735 178.701 176.870 0.161 0.000 1.149 422 L CA -0.094 54.871 54.840 0.208 0.000 0.887 422 L CB -0.111 42.087 42.059 0.232 0.000 1.021 422 L HN 0.233 nan 8.230 nan 0.000 0.441 423 I N -0.410 120.237 120.570 0.127 0.000 2.188 423 I HA -0.202 3.968 4.170 -0.001 0.000 0.237 423 I C 2.555 178.754 176.117 0.137 0.000 1.073 423 I CA 1.027 62.386 61.300 0.098 0.000 1.359 423 I CB -0.177 37.856 38.000 0.055 0.000 1.083 423 I HN 0.250 nan 8.210 nan 0.000 0.412 424 R N 0.522 121.113 120.500 0.152 0.000 2.096 424 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 424 R C 2.178 178.577 176.300 0.164 0.000 1.127 424 R CA 1.135 57.335 56.100 0.166 0.000 0.968 424 R CB -0.550 29.883 30.300 0.222 0.000 0.861 424 R HN 0.511 nan 8.270 nan 0.000 0.440 425 Q N -0.378 119.554 119.800 0.220 0.000 2.170 425 Q HA -0.093 4.246 4.340 -0.001 0.000 0.203 425 Q C 1.053 177.182 176.000 0.216 0.000 0.976 425 Q CA 1.364 57.295 55.803 0.212 0.000 0.858 425 Q CB 0.175 29.042 28.738 0.215 0.000 0.907 425 Q HN 0.334 nan 8.270 nan 0.000 0.433 426 F N -1.887 118.089 119.950 0.042 0.000 2.682 426 F HA 0.112 4.638 4.527 -0.001 0.000 0.308 426 F C 2.080 177.889 175.800 0.015 0.000 1.093 426 F CA 0.001 58.015 58.000 0.024 0.000 1.244 426 F CB 0.525 39.538 39.000 0.022 0.000 1.052 426 F HN -0.101 nan 8.300 nan 0.000 0.573 427 T N -1.256 113.408 114.554 0.183 0.000 2.639 427 T HA -0.144 4.205 4.350 -0.001 0.000 0.261 427 T C 1.791 176.534 174.700 0.071 0.000 1.053 427 T CA 2.098 64.262 62.100 0.106 0.000 1.158 427 T CB -0.179 68.747 68.868 0.097 0.000 0.863 427 T HN 0.159 nan 8.240 nan 0.000 0.413 428 S N -1.707 114.014 115.700 0.034 0.000 2.506 428 S HA 0.218 4.688 4.470 -0.001 0.000 0.255 428 S C 0.165 174.710 174.600 -0.092 0.000 0.976 428 S CA -0.226 57.964 58.200 -0.017 0.000 1.493 428 S CB -0.073 63.116 63.200 -0.017 0.000 1.241 428 S HN 0.313 nan 8.310 nan 0.000 0.655 429 L N 2.216 123.361 121.223 -0.130 0.000 3.976 429 L HA -0.227 4.113 4.340 -0.001 0.000 0.418 429 L C 1.151 177.621 176.870 -0.666 0.000 1.177 429 L CA 1.742 56.396 54.840 -0.310 0.000 0.968 429 L CB -1.942 40.032 42.059 -0.141 0.000 1.933 429 L HN 0.596 nan 8.230 nan 0.000 0.976 430 T N -4.919 109.334 114.554 -0.503 0.000 2.937 430 T HA 0.020 4.369 4.350 -0.001 0.000 0.260 430 T C 0.975 175.448 174.700 -0.378 0.000 1.051 430 T CA 0.601 62.482 62.100 -0.365 0.000 1.141 430 T CB -0.269 68.482 68.868 -0.196 0.000 0.879 430 T HN 0.567 nan 8.240 nan 0.000 0.459 431 H N 0.102 119.159 119.070 -0.023 0.000 2.741 431 H HA -0.110 4.446 4.556 -0.001 0.000 0.305 431 H C 1.237 176.499 175.328 -0.111 0.000 1.169 431 H CA 0.520 56.551 56.048 -0.028 0.000 1.144 431 H CB -2.438 27.310 29.762 -0.024 0.000 1.397 431 H HN 0.348 nan 8.280 nan 0.000 0.409 432 V N -0.736 119.075 119.914 -0.170 0.000 2.427 432 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 432 V C 1.784 177.635 176.094 -0.405 0.000 1.051 432 V CA 2.080 64.157 62.300 -0.372 0.000 1.048 432 V CB -0.448 31.008 31.823 -0.613 0.000 0.666 432 V HN 0.298 nan 8.190 nan 0.000 0.456 433 F N 0.961 120.901 119.950 -0.018 0.000 2.873 433 F HA 0.390 4.916 4.527 -0.001 0.000 0.289 433 F C 0.790 176.569 175.800 -0.034 0.000 1.206 433 F CA 0.032 58.018 58.000 -0.022 0.000 1.401 433 F CB -0.362 38.639 39.000 0.002 0.000 0.996 433 F HN 0.172 nan 8.300 nan 0.000 0.511 434 N N 0.403 119.116 118.700 0.022 0.000 2.971 434 N HA 0.010 4.750 4.740 -0.001 0.000 0.193 434 N C 0.783 176.215 175.510 -0.131 0.000 1.259 434 N CA -0.005 53.042 53.050 -0.004 0.000 1.656 434 N CB 0.083 38.635 38.487 0.108 0.000 1.566 434 N HN -0.061 nan 8.380 nan 0.000 0.631 435 R N -0.278 119.968 120.500 -0.423 0.000 2.235 435 R HA 0.174 4.514 4.340 -0.001 0.000 0.213 435 R C -0.264 175.745 176.300 -0.485 0.000 1.059 435 R CA 0.877 56.618 56.100 -0.598 0.000 0.997 435 R CB -0.031 29.710 30.300 -0.932 0.000 0.884 435 R HN 0.322 nan 8.270 nan 0.000 0.462 436 F N -0.470 119.488 119.950 0.013 0.000 2.597 436 F HA 0.331 4.858 4.527 -0.001 0.000 0.336 436 F C -1.754 174.054 175.800 0.013 0.000 1.432 436 F CA -2.050 55.956 58.000 0.009 0.000 1.120 436 F CB 1.273 40.274 39.000 0.001 0.000 1.253 436 F HN -0.156 nan 8.300 nan 0.000 0.546 437 P HA -0.180 nan 4.420 nan 0.000 0.222 437 P C 1.413 178.755 177.300 0.071 0.000 1.147 437 P CA 1.340 64.469 63.100 0.048 0.000 0.790 437 P CB 0.219 31.884 31.700 -0.058 0.000 0.780 438 E N -0.806 119.450 120.200 0.093 0.000 2.076 438 E HA -0.086 4.263 4.350 -0.001 0.000 0.190 438 E C 0.839 177.525 176.600 0.144 0.000 0.979 438 E CA 0.519 56.977 56.400 0.097 0.000 0.807 438 E CB -1.357 28.394 29.700 0.084 0.000 0.761 438 E HN 0.194 nan 8.360 nan 0.000 0.454 439 N N 1.888 120.696 118.700 0.180 0.000 2.475 439 N HA -0.059 4.680 4.740 -0.001 0.000 0.267 439 N C 0.309 175.922 175.510 0.172 0.000 1.169 439 N CA 0.125 53.308 53.050 0.223 0.000 0.947 439 N CB 0.901 39.491 38.487 0.172 0.000 1.061 439 N HN 0.082 nan 8.380 nan 0.000 0.466 440 Q N 3.298 123.215 119.800 0.195 0.000 2.329 440 Q HA 0.085 4.424 4.340 -0.001 0.000 0.208 440 Q C 0.537 176.603 176.000 0.111 0.000 0.934 440 Q CA 0.209 56.112 55.803 0.166 0.000 0.951 440 Q CB 0.303 29.189 28.738 0.247 0.000 1.017 440 Q HN 0.679 nan 8.270 nan 0.000 0.490 441 I N -1.650 118.904 120.570 -0.026 0.000 3.534 441 I HA -0.095 4.074 4.170 -0.001 0.000 0.251 441 I C 1.133 177.190 176.117 -0.099 0.000 1.136 441 I CA 0.168 61.405 61.300 -0.105 0.000 1.475 441 I CB 0.003 37.782 38.000 -0.367 0.000 1.526 441 I HN 0.008 nan 8.210 nan 0.000 0.454 442 L N 1.646 122.808 121.223 -0.101 0.000 2.610 442 L HA 0.223 4.562 4.340 -0.001 0.000 0.232 442 L C 1.336 178.334 176.870 0.214 0.000 1.149 442 L CA 0.164 55.013 54.840 0.014 0.000 0.872 442 L CB -2.328 39.687 42.059 -0.074 0.000 0.992 442 L HN 0.165 nan 8.230 nan 0.000 0.447 443 A N 1.093 123.996 122.820 0.138 0.000 2.504 443 A HA 0.044 4.363 4.320 -0.001 0.000 0.242 443 A C 0.787 178.428 177.584 0.094 0.000 1.100 443 A CA -0.282 51.832 52.037 0.128 0.000 0.786 443 A CB -0.076 18.975 19.000 0.086 0.000 1.050 443 A HN 0.544 nan 8.150 nan 0.000 0.512 444 R N 1.015 121.560 120.500 0.075 0.000 2.488 444 R HA 0.191 4.531 4.340 -0.001 0.000 0.317 444 R C -2.547 173.778 176.300 0.043 0.000 0.941 444 R CA -0.842 55.297 56.100 0.065 0.000 1.076 444 R CB -0.699 29.642 30.300 0.067 0.000 0.917 444 R HN 0.437 nan 8.270 nan 0.000 0.407 445 P HA 0.137 nan 4.420 nan 0.000 0.271 445 P C -2.324 174.974 177.300 -0.003 0.000 1.218 445 P CA -1.388 61.725 63.100 0.022 0.000 0.780 445 P CB 0.283 32.005 31.700 0.037 0.000 0.901 446 P HA 0.180 nan 4.420 nan 0.000 0.272 446 P C -0.572 176.697 177.300 -0.051 0.000 1.240 446 P CA -0.192 62.882 63.100 -0.043 0.000 0.791 446 P CB 0.446 32.114 31.700 -0.053 0.000 0.978 447 A N 1.921 124.699 122.820 -0.071 0.000 2.295 447 A HA 0.673 4.993 4.320 -0.001 0.000 0.318 447 A C -2.343 175.185 177.584 -0.093 0.000 1.134 447 A CA -1.603 50.388 52.037 -0.078 0.000 0.827 447 A CB -0.548 18.402 19.000 -0.083 0.000 1.136 447 A HN 0.369 nan 8.150 nan 0.000 0.493 448 P HA 0.296 nan 4.420 nan 0.000 0.278 448 P C 0.888 178.125 177.300 -0.105 0.000 1.258 448 P CA -0.200 62.855 63.100 -0.076 0.000 0.811 448 P CB 0.752 32.468 31.700 0.027 0.000 1.063 449 T N -1.322 113.151 114.554 -0.135 0.000 2.867 449 T HA -0.042 4.307 4.350 -0.001 0.000 0.268 449 T C 0.896 175.464 174.700 -0.219 0.000 1.057 449 T CA 1.035 62.964 62.100 -0.284 0.000 1.136 449 T CB -0.848 67.844 68.868 -0.293 0.000 0.874 449 T HN 0.401 nan 8.240 nan 0.000 0.466 450 I N 0.939 121.506 120.570 -0.004 0.000 2.390 450 I HA 0.519 4.688 4.170 -0.001 0.000 0.283 450 I C -0.846 175.279 176.117 0.013 0.000 1.016 450 I CA -0.944 60.390 61.300 0.055 0.000 1.151 450 I CB 1.440 39.481 38.000 0.070 0.000 1.293 450 I HN -0.247 nan 8.210 nan 0.000 0.458 451 T N 4.039 118.616 114.554 0.039 0.000 2.799 451 T HA 0.587 4.936 4.350 -0.001 0.000 0.286 451 T C 0.387 175.099 174.700 0.020 0.000 0.973 451 T CA -0.580 61.542 62.100 0.037 0.000 1.035 451 T CB 1.167 70.067 68.868 0.055 0.000 0.932 451 T HN 0.766 nan 8.240 nan 0.000 0.469 452 T N -0.152 114.386 114.554 -0.028 0.000 2.859 452 T HA 0.716 5.065 4.350 -0.001 0.000 0.281 452 T C -0.470 174.238 174.700 0.013 0.000 1.005 452 T CA -0.757 61.303 62.100 -0.067 0.000 1.025 452 T CB 1.199 70.008 68.868 -0.098 0.000 0.977 452 T HN 0.334 nan 8.240 nan 0.000 0.458 453 V N 3.129 123.075 119.914 0.052 0.000 2.577 453 V HA 0.468 4.587 4.120 -0.001 0.000 0.303 453 V C 0.338 176.505 176.094 0.121 0.000 1.042 453 V CA -1.004 61.367 62.300 0.117 0.000 0.872 453 V CB 2.250 34.170 31.823 0.161 0.000 0.998 453 V HN 1.191 nan 8.190 nan 0.000 0.423 454 S N 3.479 119.293 115.700 0.190 0.000 2.519 454 S HA 0.177 4.646 4.470 -0.001 0.000 0.320 454 S C -0.122 174.547 174.600 0.115 0.000 1.179 454 S CA -0.202 58.056 58.200 0.096 0.000 1.173 454 S CB -0.052 63.154 63.200 0.009 0.000 1.224 454 S HN 0.825 nan 8.310 nan 0.000 0.542 455 E N 3.741 123.966 120.200 0.042 0.000 2.146 455 E HA 0.137 4.486 4.350 -0.001 0.000 0.282 455 E C -0.406 176.242 176.600 0.080 0.000 0.989 455 E CA -0.690 55.747 56.400 0.062 0.000 0.799 455 E CB 0.502 30.200 29.700 -0.003 0.000 1.088 455 E HN 0.642 nan 8.360 nan 0.000 0.397 456 N N 2.649 121.381 118.700 0.054 0.000 2.492 456 N HA 0.126 4.865 4.740 -0.001 0.000 0.260 456 N C -0.999 174.610 175.510 0.165 0.000 1.215 456 N CA 0.159 53.236 53.050 0.045 0.000 0.923 456 N CB 1.671 40.100 38.487 -0.097 0.000 1.092 456 N HN 0.243 nan 8.380 nan 0.000 0.448 457 V N 3.594 123.638 119.914 0.218 0.000 2.971 457 V HA 0.373 4.492 4.120 -0.001 0.000 0.309 457 V C -2.348 173.928 176.094 0.304 0.000 1.130 457 V CA -1.891 60.570 62.300 0.268 0.000 0.964 457 V CB 2.675 34.637 31.823 0.232 0.000 1.029 457 V HN 0.542 nan 8.190 nan 0.000 0.427 458 P HA 0.257 nan 4.420 nan 0.000 0.267 458 P C -0.974 176.386 177.300 0.100 0.000 1.209 458 P CA 0.092 63.261 63.100 0.115 0.000 0.763 458 P CB 0.942 32.608 31.700 -0.056 0.000 0.816 459 A N 4.765 127.663 122.820 0.130 0.000 2.288 459 A HA 0.590 4.910 4.320 -0.001 0.000 0.320 459 A C -0.402 177.254 177.584 0.121 0.000 1.217 459 A CA -0.545 51.559 52.037 0.112 0.000 0.840 459 A CB 0.283 19.363 19.000 0.133 0.000 1.179 459 A HN 0.455 nan 8.150 nan 0.000 0.504 460 L N 1.497 122.766 121.223 0.077 0.000 2.470 460 L HA 0.595 4.935 4.340 -0.001 0.000 0.253 460 L C -0.208 176.680 176.870 0.030 0.000 1.163 460 L CA -0.679 54.196 54.840 0.057 0.000 0.932 460 L CB 0.093 42.167 42.059 0.025 0.000 1.213 460 L HN 0.458 nan 8.230 nan 0.000 0.485 461 T N -2.554 112.022 114.554 0.036 0.000 2.876 461 T HA 0.550 4.899 4.350 -0.001 0.000 0.289 461 T C -0.706 173.914 174.700 -0.133 0.000 1.014 461 T CA -0.514 61.558 62.100 -0.047 0.000 0.986 461 T CB 2.429 71.263 68.868 -0.056 0.000 1.021 461 T HN 0.338 nan 8.240 nan 0.000 0.458 462 D N 0.108 120.420 120.400 -0.148 0.000 2.336 462 D HA 0.176 4.815 4.640 -0.001 0.000 0.249 462 D C 0.481 176.632 176.300 -0.249 0.000 1.213 462 D CA -0.140 53.778 54.000 -0.138 0.000 0.870 462 D CB 0.581 41.339 40.800 -0.069 0.000 1.076 462 D HN 0.663 nan 8.370 nan 0.000 0.483 463 H N 2.275 121.330 119.070 -0.025 0.000 2.551 463 H HA 0.304 4.860 4.556 -0.001 0.000 0.266 463 H C 1.371 176.698 175.328 -0.001 0.000 0.977 463 H CA 0.861 56.905 56.048 -0.008 0.000 1.163 463 H CB 0.374 30.104 29.762 -0.052 0.000 1.381 463 H HN 0.690 nan 8.280 nan 0.000 0.581 464 G N -0.271 108.546 108.800 0.028 0.000 2.548 464 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.208 464 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.208 464 G C -0.528 174.394 174.900 0.038 0.000 1.308 464 G CA -0.417 44.701 45.100 0.029 0.000 0.924 464 G HN 0.231 nan 8.290 nan 0.000 0.540 465 T N 1.073 115.649 114.554 0.037 0.000 2.756 465 T HA 0.650 5.000 4.350 -0.001 0.000 0.290 465 T C 0.290 175.016 174.700 0.044 0.000 0.985 465 T CA -0.278 61.845 62.100 0.040 0.000 0.955 465 T CB 1.152 70.045 68.868 0.041 0.000 0.930 465 T HN 0.633 nan 8.240 nan 0.000 0.451 466 L N 4.792 126.040 121.223 0.042 0.000 2.330 466 L HA 0.566 4.906 4.340 -0.001 0.000 0.271 466 L C -2.055 174.847 176.870 0.052 0.000 1.013 466 L CA -2.815 52.049 54.840 0.040 0.000 0.816 466 L CB 1.622 43.695 42.059 0.023 0.000 1.287 466 L HN 0.355 nan 8.230 nan 0.000 0.435 467 P HA 0.097 nan 4.420 nan 0.000 0.269 467 P C -1.213 176.134 177.300 0.078 0.000 1.209 467 P CA -0.250 62.894 63.100 0.074 0.000 0.776 467 P CB 1.420 33.148 31.700 0.047 0.000 0.876 468 L N 2.661 123.961 121.223 0.128 0.000 2.385 468 L HA 0.461 4.800 4.340 -0.001 0.000 0.273 468 L C 0.279 177.223 176.870 0.123 0.000 0.990 468 L CA -1.128 53.772 54.840 0.099 0.000 0.821 468 L CB 1.483 43.604 42.059 0.103 0.000 1.279 468 L HN 0.353 nan 8.230 nan 0.000 0.412 469 R N 2.470 123.004 120.500 0.057 0.000 2.543 469 R HA 0.192 4.531 4.340 -0.001 0.000 0.277 469 R C 0.244 176.558 176.300 0.023 0.000 1.074 469 R CA -0.177 55.956 56.100 0.055 0.000 1.076 469 R CB 0.622 30.931 30.300 0.015 0.000 0.993 469 R HN 0.700 nan 8.270 nan 0.000 0.459 470 N N 0.779 119.505 118.700 0.044 0.000 2.314 470 N HA 0.014 4.754 4.740 -0.001 0.000 0.200 470 N C -1.141 174.341 175.510 -0.046 0.000 1.135 470 N CA -0.057 52.994 53.050 0.002 0.000 0.835 470 N CB 0.800 39.354 38.487 0.111 0.000 0.989 470 N HN 0.343 nan 8.380 nan 0.000 0.478 471 S N 0.695 116.369 115.700 -0.043 0.000 2.571 471 S HA 0.404 4.873 4.470 -0.001 0.000 0.238 471 S C -0.618 173.948 174.600 -0.056 0.000 1.153 471 S CA -0.804 57.366 58.200 -0.049 0.000 1.141 471 S CB 0.861 64.042 63.200 -0.031 0.000 1.133 471 S HN 0.020 nan 8.310 nan 0.000 0.464 472 I N 2.663 123.190 120.570 -0.072 0.000 2.307 472 I HA 0.374 4.544 4.170 -0.001 0.000 0.289 472 I C 1.113 177.189 176.117 -0.068 0.000 1.021 472 I CA -0.241 61.012 61.300 -0.078 0.000 1.224 472 I CB 0.706 38.644 38.000 -0.104 0.000 1.376 472 I HN 0.801 nan 8.210 nan 0.000 0.470 473 G N 3.905 112.666 108.800 -0.064 0.000 2.484 473 G HA2 0.199 4.159 3.960 -0.001 0.000 0.235 473 G HA3 0.199 4.159 3.960 -0.001 0.000 0.235 473 G C 0.956 175.817 174.900 -0.064 0.000 1.282 473 G CA -0.320 44.746 45.100 -0.058 0.000 0.857 473 G HN 0.885 nan 8.290 nan 0.000 0.571 474 G N -0.643 108.124 108.800 -0.055 0.000 3.295 474 G HA2 0.318 4.277 3.960 -0.001 0.000 0.231 474 G HA3 0.318 4.277 3.960 -0.001 0.000 0.231 474 G C 0.385 175.251 174.900 -0.057 0.000 1.277 474 G CA 0.696 45.760 45.100 -0.060 0.000 1.013 474 G HN 1.388 nan 8.290 nan 0.000 0.509 475 V N -2.964 116.912 119.914 -0.063 0.000 2.666 475 V HA 0.351 4.470 4.120 -0.001 0.000 0.269 475 V C -0.598 175.446 176.094 -0.083 0.000 0.926 475 V CA -1.216 61.048 62.300 -0.060 0.000 1.035 475 V CB 0.136 31.933 31.823 -0.042 0.000 1.099 475 V HN 0.046 nan 8.190 nan 0.000 0.519 476 Q N 1.876 121.611 119.800 -0.109 0.000 2.306 476 Q HA 0.491 4.830 4.340 -0.001 0.000 0.241 476 Q C -0.256 175.637 176.000 -0.178 0.000 0.948 476 Q CA -0.166 55.551 55.803 -0.142 0.000 0.886 476 Q CB 2.377 31.025 28.738 -0.149 0.000 1.227 476 Q HN 0.759 nan 8.270 nan 0.000 0.457 477 R N 0.925 121.309 120.500 -0.193 0.000 2.338 477 R HA 0.478 4.817 4.340 -0.001 0.000 0.317 477 R C -1.183 174.982 176.300 -0.224 0.000 0.968 477 R CA -0.387 55.594 56.100 -0.198 0.000 0.849 477 R CB 0.870 31.070 30.300 -0.166 0.000 1.128 477 R HN 0.358 nan 8.270 nan 0.000 0.448 478 V N 2.996 122.750 119.914 -0.266 0.000 2.459 478 V HA 0.517 4.636 4.120 -0.001 0.000 0.295 478 V C -0.302 175.882 176.094 0.151 0.000 1.029 478 V CA -0.683 61.535 62.300 -0.137 0.000 0.874 478 V CB 1.840 33.474 31.823 -0.316 0.000 0.985 478 V HN 0.808 nan 8.190 nan 0.000 0.438 479 T N 5.763 120.436 114.554 0.197 0.000 3.050 479 T HA 0.470 4.820 4.350 -0.001 0.000 0.310 479 T C -0.530 174.244 174.700 0.124 0.000 0.978 479 T CA -0.253 61.973 62.100 0.211 0.000 1.013 479 T CB 0.843 69.865 68.868 0.257 0.000 1.000 479 T HN 0.488 nan 8.240 nan 0.000 0.447 480 I N 4.072 124.657 120.570 0.024 0.000 2.282 480 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 480 I C 1.086 177.199 176.117 -0.006 0.000 1.090 480 I CA -0.684 60.528 61.300 -0.147 0.000 1.231 480 I CB -0.538 37.260 38.000 -0.336 0.000 1.434 480 I HN 0.557 nan 8.210 nan 0.000 0.487 481 T N 2.155 116.751 114.554 0.069 0.000 2.847 481 T HA 0.337 4.687 4.350 -0.001 0.000 0.279 481 T C 0.091 174.905 174.700 0.190 0.000 0.984 481 T CA -0.728 61.461 62.100 0.148 0.000 0.988 481 T CB 2.280 71.256 68.868 0.179 0.000 1.040 481 T HN 0.651 nan 8.240 nan 0.000 0.528 482 D N -0.463 120.055 120.400 0.197 0.000 2.588 482 D HA 0.339 4.978 4.640 -0.001 0.000 0.268 482 D C 1.280 177.579 176.300 -0.002 0.000 1.176 482 D CA -0.648 53.406 54.000 0.089 0.000 1.080 482 D CB 1.447 42.321 40.800 0.123 0.000 1.186 482 D HN 0.577 nan 8.370 nan 0.000 0.619 483 A N -0.375 122.319 122.820 -0.211 0.000 2.248 483 A HA -0.053 4.267 4.320 -0.001 0.000 0.210 483 A C 1.643 179.195 177.584 -0.053 0.000 1.174 483 A CA 0.645 52.509 52.037 -0.288 0.000 0.750 483 A CB -0.450 18.376 19.000 -0.290 0.000 0.780 483 A HN 0.493 nan 8.150 nan 0.000 0.478 484 R N -1.498 119.021 120.500 0.033 0.000 2.662 484 R HA 0.276 4.616 4.340 -0.001 0.000 0.396 484 R C -0.177 176.202 176.300 0.130 0.000 1.096 484 R CA -0.439 55.710 56.100 0.081 0.000 1.081 484 R CB 0.152 30.491 30.300 0.065 0.000 1.382 484 R HN 0.378 nan 8.270 nan 0.000 0.580 485 R N 1.810 122.426 120.500 0.192 0.000 3.184 485 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 485 R C -0.701 175.659 176.300 0.099 0.000 0.907 485 R CA 0.858 57.063 56.100 0.176 0.000 0.618 485 R CB -0.618 29.774 30.300 0.152 0.000 1.016 485 R HN 0.143 nan 8.270 nan 0.000 0.469 486 R N -0.413 120.161 120.500 0.123 0.000 2.803 486 R HA 0.265 4.604 4.340 -0.001 0.000 0.276 486 R C 0.277 176.598 176.300 0.035 0.000 0.978 486 R CA -0.408 55.715 56.100 0.038 0.000 0.939 486 R CB 1.495 31.797 30.300 0.004 0.000 1.179 486 R HN 0.230 nan 8.270 nan 0.000 0.472 487 T N -1.914 112.600 114.554 -0.066 0.000 2.930 487 T HA 0.054 4.404 4.350 -0.001 0.000 0.306 487 T C 0.519 175.179 174.700 -0.066 0.000 1.045 487 T CA -0.552 61.522 62.100 -0.044 0.000 1.134 487 T CB 0.531 69.359 68.868 -0.065 0.000 0.961 487 T HN 0.608 nan 8.240 nan 0.000 0.545 488 C N 6.576 125.902 119.300 0.044 0.000 2.265 488 C HA 0.590 5.049 4.460 -0.001 0.000 0.332 488 C C -2.042 172.944 174.990 -0.006 0.000 1.248 488 C CA -1.839 57.263 59.018 0.140 0.000 1.727 488 C CB -0.069 27.793 27.740 0.203 0.000 2.348 488 C HN 0.791 nan 8.230 nan 0.000 0.519 489 P HA 0.222 nan 4.420 nan 0.000 0.243 489 P C -0.514 176.400 177.300 -0.644 0.000 1.672 489 P CA 0.389 63.289 63.100 -0.334 0.000 1.000 489 P CB -0.433 31.040 31.700 -0.377 0.000 1.562 490 Y N -1.752 118.522 120.300 -0.043 0.000 2.500 490 Y HA 0.154 4.703 4.550 -0.001 0.000 0.246 490 Y C 0.795 176.643 175.900 -0.085 0.000 1.146 490 Y CA -0.208 57.833 58.100 -0.097 0.000 1.230 490 Y CB 0.890 39.305 38.460 -0.074 0.000 1.214 490 Y HN -0.302 nan 8.280 nan 0.000 0.526 491 V N 1.769 121.686 119.914 0.005 0.000 2.356 491 V HA -0.050 4.069 4.120 -0.001 0.000 0.258 491 V C 0.732 176.858 176.094 0.053 0.000 1.065 491 V CA 0.359 62.680 62.300 0.034 0.000 0.935 491 V CB -0.417 31.411 31.823 0.009 0.000 1.061 491 V HN 0.504 nan 8.190 nan 0.000 0.484 492 Y N 2.852 123.062 120.300 -0.150 0.000 2.314 492 Y HA 0.121 4.670 4.550 -0.001 0.000 0.294 492 Y C 1.525 176.984 175.900 -0.735 0.000 1.119 492 Y CA 0.150 58.046 58.100 -0.341 0.000 1.179 492 Y CB 0.751 39.128 38.460 -0.139 0.000 1.025 492 Y HN 0.398 nan 8.280 nan 0.000 0.541 493 K N 0.682 120.967 120.400 -0.191 0.000 2.579 493 K HA 0.526 4.845 4.320 -0.001 0.000 0.250 493 K C -1.513 175.115 176.600 0.046 0.000 0.952 493 K CA -0.295 55.889 56.287 -0.171 0.000 0.857 493 K CB 1.400 33.846 32.500 -0.091 0.000 1.123 493 K HN 0.045 nan 8.250 nan 0.000 0.433 494 A N 3.748 126.638 122.820 0.117 0.000 2.355 494 A HA 0.885 5.205 4.320 -0.001 0.000 0.324 494 A C -1.665 176.181 177.584 0.438 0.000 1.117 494 A CA -0.614 51.640 52.037 0.362 0.000 0.785 494 A CB 0.966 20.211 19.000 0.408 0.000 1.254 494 A HN 0.579 nan 8.150 nan 0.000 0.453 495 L N 0.406 121.891 121.223 0.436 0.000 2.469 495 L HA 0.839 5.178 4.340 -0.001 0.000 0.256 495 L C -0.043 176.893 176.870 0.109 0.000 1.006 495 L CA 0.205 55.193 54.840 0.246 0.000 0.832 495 L CB 2.446 44.579 42.059 0.123 0.000 1.421 495 L HN 1.054 nan 8.230 nan 0.000 0.410 496 G N 2.517 111.336 108.800 0.032 0.000 2.741 496 G HA2 0.646 4.605 3.960 -0.001 0.000 0.293 496 G HA3 0.646 4.605 3.960 -0.001 0.000 0.293 496 G C -1.738 173.160 174.900 -0.003 0.000 1.457 496 G CA -0.233 44.831 45.100 -0.060 0.000 1.098 496 G HN 0.449 nan 8.290 nan 0.000 0.536 497 I N 2.383 122.946 120.570 -0.012 0.000 2.382 497 I HA 0.371 4.540 4.170 -0.001 0.000 0.286 497 I C -0.487 175.645 176.117 0.025 0.000 1.002 497 I CA -0.972 60.377 61.300 0.082 0.000 1.135 497 I CB 2.174 40.225 38.000 0.085 0.000 1.288 497 I HN 0.089 nan 8.210 nan 0.000 0.448 498 V N 5.034 124.965 119.914 0.027 0.000 2.513 498 V HA 0.401 4.521 4.120 -0.001 0.000 0.299 498 V C -0.144 175.930 176.094 -0.033 0.000 1.035 498 V CA -0.392 61.893 62.300 -0.025 0.000 0.889 498 V CB 2.105 33.893 31.823 -0.058 0.000 0.988 498 V HN 0.754 nan 8.190 nan 0.000 0.440 499 S N 6.475 122.163 115.700 -0.020 0.000 2.406 499 S HA 0.383 4.852 4.470 -0.001 0.000 0.224 499 S C -2.669 171.933 174.600 0.003 0.000 1.426 499 S CA -1.086 57.104 58.200 -0.016 0.000 1.179 499 S CB 0.940 64.145 63.200 0.008 0.000 1.042 499 S HN 0.609 nan 8.310 nan 0.000 0.479 500 P HA 0.294 nan 4.420 nan 0.000 0.271 500 P C -0.512 176.885 177.300 0.161 0.000 1.216 500 P CA -0.306 62.799 63.100 0.009 0.000 0.776 500 P CB 0.557 32.133 31.700 -0.206 0.000 0.881 501 R N 0.478 121.213 120.500 0.391 0.000 2.663 501 R HA 0.572 4.912 4.340 -0.001 0.000 0.267 501 R C -0.431 176.098 176.300 0.382 0.000 1.038 501 R CA -1.205 55.156 56.100 0.434 0.000 0.886 501 R CB 0.439 30.856 30.300 0.193 0.000 1.249 501 R HN 0.187 nan 8.270 nan 0.000 0.463 502 V N 0.162 120.093 119.914 0.030 0.000 3.051 502 V HA 0.244 4.363 4.120 -0.001 0.000 0.306 502 V C 0.183 176.179 176.094 -0.163 0.000 1.083 502 V CA -0.474 61.604 62.300 -0.370 0.000 1.104 502 V CB 0.648 32.183 31.823 -0.481 0.000 1.027 502 V HN 0.711 nan 8.190 nan 0.000 0.483 503 L N 1.261 122.366 121.223 -0.198 0.000 3.066 503 L HA 0.312 4.651 4.340 -0.001 0.000 0.272 503 L C 1.002 177.832 176.870 -0.066 0.000 1.101 503 L CA 1.314 56.109 54.840 -0.075 0.000 1.022 503 L CB -0.013 42.047 42.059 0.002 0.000 1.600 503 L HN 1.103 nan 8.230 nan 0.000 0.559 504 S N -2.354 113.285 115.700 -0.102 0.000 4.078 504 S HA 0.753 5.223 4.470 -0.001 0.000 0.290 504 S C -0.119 174.419 174.600 -0.103 0.000 1.069 504 S CA -0.249 57.916 58.200 -0.059 0.000 1.246 504 S CB 2.457 65.678 63.200 0.036 0.000 1.659 504 S HN -0.054 nan 8.310 nan 0.000 0.624 505 S N -0.698 114.967 115.700 -0.059 0.000 3.003 505 S HA 0.625 5.094 4.470 -0.001 0.000 0.313 505 S C -1.363 173.215 174.600 -0.038 0.000 1.230 505 S CA -0.823 57.328 58.200 -0.081 0.000 0.977 505 S CB 1.292 64.454 63.200 -0.063 0.000 1.340 505 S HN 0.643 nan 8.310 nan 0.000 0.608 506 R N 1.124 121.603 120.500 -0.035 0.000 3.057 506 R HA 0.626 4.966 4.340 -0.001 0.000 0.291 506 R C -0.309 175.999 176.300 0.012 0.000 1.394 506 R CA 0.706 56.806 56.100 0.001 0.000 1.630 506 R CB 0.134 30.420 30.300 -0.022 0.000 1.268 506 R HN 0.912 nan 8.270 nan 0.000 0.621 507 T N 0.000 114.565 114.554 0.018 0.000 3.816 507 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 507 T CA 0.000 nan 62.100 nan 0.000 1.349 507 T CB 0.000 nan 68.868 nan 0.000 0.612 507 T HN 0.000 nan 8.240 nan 0.000 0.658