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_B 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 0.000 174.682 174.700 -0.030 0.000 1.109 49 T CA 0.000 62.059 62.100 -0.067 0.000 1.349 49 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 50 G N 1.315 110.108 108.800 -0.011 0.000 2.559 50 G HA2 0.329 4.289 3.960 -0.001 0.000 0.216 50 G HA3 0.329 4.289 3.960 -0.001 0.000 0.216 50 G C 1.053 175.959 174.900 0.011 0.000 1.126 50 G CA 1.089 46.198 45.100 0.015 0.000 0.778 50 G HN 0.691 nan 8.290 nan 0.000 0.543 51 G N 0.204 108.996 108.800 -0.013 0.000 2.961 51 G HA2 0.199 4.159 3.960 -0.001 0.000 0.150 51 G HA3 0.199 4.159 3.960 -0.001 0.000 0.150 51 G C 0.204 175.090 174.900 -0.024 0.000 1.864 51 G CA -0.465 44.621 45.100 -0.024 0.000 0.992 51 G HN 0.158 nan 8.290 nan 0.000 0.458 52 R N 1.722 122.204 120.500 -0.030 0.000 2.215 52 R HA 0.228 4.567 4.340 -0.001 0.000 0.337 52 R C -0.486 175.843 176.300 0.049 0.000 1.010 52 R CA -0.362 55.733 56.100 -0.010 0.000 0.871 52 R CB 0.671 30.957 30.300 -0.023 0.000 1.134 52 R HN 0.650 nan 8.270 nan 0.000 0.477 53 N N -1.021 117.751 118.700 0.121 0.000 2.351 53 N HA -0.003 4.736 4.740 -0.001 0.000 0.254 53 N C -0.802 174.969 175.510 0.434 0.000 1.241 53 N CA -0.510 52.725 53.050 0.308 0.000 0.883 53 N CB 0.531 39.157 38.487 0.232 0.000 1.202 53 N HN 0.100 nan 8.380 nan 0.000 0.512 54 S N 0.664 116.516 115.700 0.253 0.000 2.548 54 S HA 0.421 4.890 4.470 -0.001 0.000 0.277 54 S C 0.210 174.858 174.600 0.080 0.000 1.315 54 S CA -0.530 57.752 58.200 0.137 0.000 1.050 54 S CB 0.796 64.002 63.200 0.010 0.000 0.918 54 S HN 0.270 nan 8.310 nan 0.000 0.497 55 I N 3.160 123.750 120.570 0.033 0.000 2.495 55 I HA 0.307 4.477 4.170 -0.001 0.000 0.277 55 I C 0.000 176.104 176.117 -0.023 0.000 1.045 55 I CA -0.479 60.752 61.300 -0.115 0.000 1.135 55 I CB 0.719 38.587 38.000 -0.221 0.000 1.241 55 I HN 0.464 nan 8.210 nan 0.000 0.469 56 R N 4.208 124.696 120.500 -0.020 0.000 2.407 56 R HA 0.438 4.778 4.340 -0.001 0.000 0.303 56 R C -0.587 175.753 176.300 0.067 0.000 0.981 56 R CA -0.721 55.396 56.100 0.029 0.000 0.905 56 R CB 1.883 32.185 30.300 0.004 0.000 1.099 56 R HN 0.384 nan 8.270 nan 0.000 0.459 57 Y N 1.680 121.953 120.300 -0.045 0.000 3.052 57 Y HA 0.184 4.734 4.550 -0.001 0.000 0.468 57 Y C 1.414 177.283 175.900 -0.051 0.000 1.283 57 Y CA -0.443 57.623 58.100 -0.055 0.000 1.807 57 Y CB -0.175 38.262 38.460 -0.039 0.000 1.580 57 Y HN 0.596 nan 8.280 nan 0.000 0.782 58 S N -0.314 114.790 115.700 -0.993 0.000 2.354 58 S HA 0.077 4.547 4.470 -0.001 0.000 0.209 58 S C 0.562 174.964 174.600 -0.330 0.000 1.248 58 S CA 0.283 58.069 58.200 -0.689 0.000 1.211 58 S CB -0.471 62.183 63.200 -0.909 0.000 0.896 58 S HN 0.519 nan 8.310 nan 0.000 0.447 59 E N 0.522 120.575 120.200 -0.245 0.000 2.301 59 E HA 0.190 4.540 4.350 -0.001 0.000 0.195 59 E C 0.256 176.833 176.600 -0.039 0.000 1.171 59 E CA -0.253 56.089 56.400 -0.096 0.000 1.142 59 E CB 0.037 29.710 29.700 -0.045 0.000 1.218 59 E HN 0.289 nan 8.360 nan 0.000 0.448 60 L N 0.010 121.212 121.223 -0.034 0.000 2.543 60 L HA 0.448 4.788 4.340 -0.001 0.000 0.181 60 L C -0.116 176.810 176.870 0.094 0.000 1.437 60 L CA 0.067 54.970 54.840 0.105 0.000 3.059 60 L CB 0.280 42.527 42.059 0.314 0.000 2.916 60 L HN 0.015 nan 8.230 nan 0.000 1.037 61 A N -0.936 121.961 122.820 0.129 0.000 2.422 61 A HA 0.712 5.032 4.320 -0.001 0.000 0.302 61 A C -2.613 175.043 177.584 0.119 0.000 1.041 61 A CA -1.218 50.883 52.037 0.107 0.000 0.708 61 A CB 0.811 19.869 19.000 0.096 0.000 1.257 61 A HN 0.255 nan 8.150 nan 0.000 0.414 62 P HA 0.394 nan 4.420 nan 0.000 0.276 62 P C -1.077 176.383 177.300 0.267 0.000 1.264 62 P CA 0.329 63.544 63.100 0.192 0.000 0.769 62 P CB 0.367 32.180 31.700 0.189 0.000 0.840 63 L N 5.515 126.854 121.223 0.193 0.000 2.335 63 L HA 0.414 4.753 4.340 -0.001 0.000 0.268 63 L C 0.056 177.032 176.870 0.178 0.000 1.037 63 L CA -0.785 54.118 54.840 0.106 0.000 0.895 63 L CB -0.243 41.830 42.059 0.023 0.000 1.266 63 L HN 0.326 nan 8.230 nan 0.000 0.439 64 F N 0.183 120.150 119.950 0.028 0.000 2.410 64 F HA 0.657 5.184 4.527 -0.001 0.000 0.348 64 F C -0.047 175.798 175.800 0.074 0.000 1.106 64 F CA -0.932 57.102 58.000 0.058 0.000 1.163 64 F CB 0.581 39.619 39.000 0.063 0.000 1.129 64 F HN 0.339 nan 8.300 nan 0.000 0.516 65 D N 1.441 122.020 120.400 0.300 0.000 9.828 65 D HA -0.144 4.495 4.640 -0.001 0.000 0.287 65 D C -0.373 176.027 176.300 0.167 0.000 2.774 65 D CA 0.483 54.629 54.000 0.243 0.000 2.585 65 D CB -0.506 40.377 40.800 0.138 0.000 1.060 65 D HN 1.024 nan 8.370 nan 0.000 0.782 66 T N 0.865 115.565 114.554 0.243 0.000 0.551 66 T HA -0.072 4.278 4.350 -0.001 0.000 0.773 66 T C 0.280 174.993 174.700 0.022 0.000 0.992 66 T CA 1.559 63.744 62.100 0.142 0.000 4.071 66 T CB -0.069 68.858 68.868 0.097 0.000 2.300 66 T HN 0.607 nan 8.240 nan 0.000 0.398 67 T N 2.768 117.300 114.554 -0.037 0.000 2.647 67 T HA 0.601 4.950 4.350 -0.001 0.000 0.295 67 T C -1.344 173.257 174.700 -0.165 0.000 1.126 67 T CA -1.063 60.980 62.100 -0.095 0.000 1.040 67 T CB 1.034 69.843 68.868 -0.097 0.000 1.472 67 T HN 0.476 nan 8.240 nan 0.000 0.500 68 R N 1.453 121.801 120.500 -0.253 0.000 2.445 68 R HA 0.658 4.997 4.340 -0.001 0.000 0.308 68 R C -0.890 175.066 176.300 -0.573 0.000 0.961 68 R CA -0.534 55.275 56.100 -0.485 0.000 0.862 68 R CB 1.115 30.977 30.300 -0.731 0.000 1.144 68 R HN 0.493 nan 8.270 nan 0.000 0.447 69 V N 1.179 120.771 119.914 -0.536 0.000 2.581 69 V HA 0.585 4.704 4.120 -0.001 0.000 0.303 69 V C -0.809 175.071 176.094 -0.356 0.000 1.041 69 V CA -1.088 60.997 62.300 -0.358 0.000 0.907 69 V CB 1.405 33.116 31.823 -0.187 0.000 0.994 69 V HN 0.560 nan 8.190 nan 0.000 0.442 70 Y N 3.068 123.352 120.300 -0.026 0.000 2.331 70 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 70 Y C -0.126 175.792 175.900 0.031 0.000 0.960 70 Y CA -0.861 57.239 58.100 0.001 0.000 1.130 70 Y CB 1.899 40.363 38.460 0.007 0.000 1.164 70 Y HN 0.485 nan 8.280 nan 0.000 0.458 71 L N 5.805 127.168 121.223 0.233 0.000 2.288 71 L HA 0.518 4.858 4.340 -0.001 0.000 0.283 71 L C -0.714 176.327 176.870 0.286 0.000 1.072 71 L CA -0.880 54.089 54.840 0.215 0.000 0.862 71 L CB -0.016 42.121 42.059 0.130 0.000 1.245 71 L HN 0.397 nan 8.230 nan 0.000 0.432 72 V N -1.367 118.712 119.914 0.274 0.000 2.555 72 V HA 0.390 4.510 4.120 -0.001 0.000 0.302 72 V C 0.327 176.511 176.094 0.150 0.000 1.038 72 V CA -0.787 61.636 62.300 0.206 0.000 0.887 72 V CB 1.757 33.628 31.823 0.080 0.000 0.991 72 V HN 0.596 nan 8.190 nan 0.000 0.434 73 D N 2.188 122.591 120.400 0.005 0.000 2.213 73 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 73 D C 1.272 177.435 176.300 -0.229 0.000 0.961 73 D CA 1.112 54.835 54.000 -0.462 0.000 0.853 73 D CB -0.295 40.256 40.800 -0.416 0.000 0.967 73 D HN 0.683 nan 8.370 nan 0.000 0.496 74 N N 0.211 118.878 118.700 -0.054 0.000 2.571 74 N HA -0.049 4.691 4.740 -0.001 0.000 0.189 74 N C 0.229 175.725 175.510 -0.023 0.000 1.154 74 N CA 0.023 53.063 53.050 -0.017 0.000 0.907 74 N CB 0.182 38.680 38.487 0.019 0.000 0.977 74 N HN -0.003 nan 8.380 nan 0.000 0.449 75 K N 1.553 121.935 120.400 -0.029 0.000 2.402 75 K HA 0.010 4.330 4.320 -0.001 0.000 0.279 75 K C 0.674 177.270 176.600 -0.008 0.000 1.082 75 K CA 0.080 56.361 56.287 -0.009 0.000 1.080 75 K CB 0.624 33.129 32.500 0.008 0.000 0.899 75 K HN 0.143 nan 8.250 nan 0.000 0.469 76 S N 2.183 117.883 115.700 -0.000 0.000 2.387 76 S HA -0.179 4.290 4.470 -0.001 0.000 0.230 76 S C 1.743 176.349 174.600 0.010 0.000 1.035 76 S CA 2.150 60.352 58.200 0.004 0.000 1.014 76 S CB -0.169 63.035 63.200 0.007 0.000 0.836 76 S HN 0.706 nan 8.310 nan 0.000 0.466 77 T N 2.445 117.008 114.554 0.015 0.000 2.701 77 T HA -0.128 4.221 4.350 -0.001 0.000 0.263 77 T C 1.608 176.321 174.700 0.022 0.000 1.040 77 T CA 1.481 63.594 62.100 0.021 0.000 1.147 77 T CB -0.691 68.196 68.868 0.032 0.000 0.865 77 T HN 0.700 nan 8.240 nan 0.000 0.426 78 D N 1.544 121.956 120.400 0.021 0.000 2.234 78 D HA -0.016 4.624 4.640 -0.001 0.000 0.205 78 D C 1.949 178.258 176.300 0.015 0.000 0.962 78 D CA 0.199 54.214 54.000 0.024 0.000 0.855 78 D CB -0.973 39.847 40.800 0.034 0.000 0.951 78 D HN 0.286 nan 8.370 nan 0.000 0.500 79 V N 0.726 120.638 119.914 -0.003 0.000 2.453 79 V HA -0.257 3.863 4.120 -0.001 0.000 0.252 79 V C 2.574 178.698 176.094 0.050 0.000 1.068 79 V CA 1.939 64.231 62.300 -0.013 0.000 1.070 79 V CB -0.804 31.001 31.823 -0.029 0.000 0.664 79 V HN 0.457 nan 8.190 nan 0.000 0.461 80 A N -1.201 121.654 122.820 0.058 0.000 1.861 80 A HA -0.111 4.208 4.320 -0.001 0.000 0.212 80 A C 2.468 180.081 177.584 0.048 0.000 1.199 80 A CA 1.711 53.796 52.037 0.079 0.000 0.613 80 A CB -0.636 18.385 19.000 0.034 0.000 0.846 80 A HN 0.460 nan 8.150 nan 0.000 0.446 81 S N -0.710 115.006 115.700 0.026 0.000 2.368 81 S HA 0.122 4.591 4.470 -0.001 0.000 0.224 81 S C 0.629 175.250 174.600 0.034 0.000 1.029 81 S CA 1.313 59.521 58.200 0.012 0.000 0.988 81 S CB -0.512 62.696 63.200 0.014 0.000 0.838 81 S HN 0.536 nan 8.310 nan 0.000 0.462 82 L N -1.864 119.392 121.223 0.055 0.000 2.376 82 L HA 0.674 5.014 4.340 -0.001 0.000 0.258 82 L C -0.186 176.726 176.870 0.070 0.000 1.013 82 L CA -1.091 53.791 54.840 0.070 0.000 0.822 82 L CB 1.099 43.198 42.059 0.066 0.000 1.388 82 L HN -0.146 nan 8.230 nan 0.000 0.413 83 N N -1.063 117.680 118.700 0.073 0.000 2.965 83 N HA -0.320 4.419 4.740 -0.001 0.000 0.232 83 N C 0.637 176.159 175.510 0.020 0.000 0.913 83 N CA 1.719 54.785 53.050 0.028 0.000 0.981 83 N CB -1.610 36.840 38.487 -0.062 0.000 1.077 83 N HN 0.979 nan 8.380 nan 0.000 0.589 84 Y N 1.836 122.111 120.300 -0.040 0.000 2.069 84 Y HA -0.264 4.286 4.550 -0.001 0.000 0.278 84 Y C 1.979 177.851 175.900 -0.047 0.000 1.175 84 Y CA 2.815 60.889 58.100 -0.042 0.000 1.134 84 Y CB -0.026 38.418 38.460 -0.027 0.000 0.965 84 Y HN 0.427 nan 8.280 nan 0.000 0.498 85 Q N 0.454 120.241 119.800 -0.021 0.000 2.341 85 Q HA 0.287 4.627 4.340 -0.001 0.000 0.325 85 Q C -0.969 174.991 176.000 -0.068 0.000 0.920 85 Q CA -0.277 55.465 55.803 -0.100 0.000 1.065 85 Q CB 0.008 28.729 28.738 -0.030 0.000 1.218 85 Q HN 0.318 nan 8.270 nan 0.000 0.434 86 N N 1.441 120.095 118.700 -0.077 0.000 2.405 86 N HA 0.223 4.962 4.740 -0.001 0.000 0.285 86 N C -1.052 174.398 175.510 -0.100 0.000 1.262 86 N CA -0.288 52.732 53.050 -0.051 0.000 0.773 86 N CB 2.016 40.512 38.487 0.016 0.000 1.490 86 N HN 0.253 nan 8.380 nan 0.000 0.486 87 D N -1.126 119.236 120.400 -0.064 0.000 2.509 87 D HA 0.229 4.868 4.640 -0.001 0.000 0.275 87 D C 0.353 176.626 176.300 -0.045 0.000 1.189 87 D CA 0.263 54.215 54.000 -0.080 0.000 1.098 87 D CB 0.315 41.081 40.800 -0.057 0.000 1.177 87 D HN 0.500 nan 8.370 nan 0.000 0.599 88 H N -2.298 116.807 119.070 0.058 0.000 2.592 88 H HA 0.239 4.794 4.556 -0.001 0.000 0.265 88 H C 0.992 176.495 175.328 0.293 0.000 0.955 88 H CA 0.725 56.898 56.048 0.208 0.000 1.175 88 H CB 0.499 30.343 29.762 0.138 0.000 1.433 88 H HN 0.290 nan 8.280 nan 0.000 0.537 89 S N -0.256 115.586 115.700 0.237 0.000 2.614 89 S HA 0.100 4.569 4.470 -0.001 0.000 0.230 89 S C 0.141 174.775 174.600 0.056 0.000 0.952 89 S CA -0.409 57.851 58.200 0.100 0.000 0.949 89 S CB -0.224 62.990 63.200 0.022 0.000 0.786 89 S HN 0.319 nan 8.310 nan 0.000 0.478 90 N N 0.306 119.089 118.700 0.138 0.000 3.127 90 N HA 0.429 5.169 4.740 -0.001 0.000 0.239 90 N C -1.169 174.485 175.510 0.240 0.000 1.200 90 N CA -0.592 52.513 53.050 0.092 0.000 0.924 90 N CB 0.676 39.181 38.487 0.031 0.000 1.583 90 N HN 0.365 nan 8.380 nan 0.000 0.645 91 F N 0.958 120.937 119.950 0.049 0.000 2.779 91 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 91 F C -2.063 173.772 175.800 0.058 0.000 1.164 91 F CA -1.147 56.871 58.000 0.030 0.000 0.924 91 F CB 1.118 40.116 39.000 -0.002 0.000 1.348 91 F HN 0.061 nan 8.300 nan 0.000 0.467 92 L N 1.483 122.994 121.223 0.479 0.000 2.346 92 L HA 0.738 5.077 4.340 -0.001 0.000 0.276 92 L C -0.307 176.792 176.870 0.382 0.000 1.006 92 L CA -0.721 54.304 54.840 0.309 0.000 0.817 92 L CB 1.963 44.124 42.059 0.171 0.000 1.272 92 L HN 0.882 nan 8.230 nan 0.000 0.421 93 T N 0.253 114.988 114.554 0.301 0.000 2.863 93 T HA 0.447 4.796 4.350 -0.001 0.000 0.285 93 T C -0.288 174.495 174.700 0.138 0.000 1.009 93 T CA -0.469 61.779 62.100 0.247 0.000 0.989 93 T CB 1.304 70.381 68.868 0.350 0.000 1.004 93 T HN 0.692 nan 8.240 nan 0.000 0.455 94 T N 2.159 116.774 114.554 0.103 0.000 2.723 94 T HA 0.335 4.684 4.350 -0.001 0.000 0.297 94 T C 1.101 175.840 174.700 0.065 0.000 0.925 94 T CA -0.674 61.469 62.100 0.072 0.000 1.030 94 T CB 0.263 69.168 68.868 0.061 0.000 0.905 94 T HN 0.347 nan 8.240 nan 0.000 0.502 95 V N 3.687 123.629 119.914 0.047 0.000 3.623 95 V HA 0.242 4.361 4.120 -0.001 0.000 0.271 95 V C 1.006 177.089 176.094 -0.019 0.000 1.248 95 V CA 0.074 62.392 62.300 0.030 0.000 1.156 95 V CB -0.910 30.922 31.823 0.015 0.000 0.870 95 V HN 0.864 nan 8.190 nan 0.000 0.453 96 I N 1.382 121.941 120.570 -0.020 0.000 2.260 96 I HA 0.169 4.339 4.170 -0.001 0.000 0.297 96 I C 0.595 176.699 176.117 -0.022 0.000 1.143 96 I CA 0.011 61.269 61.300 -0.069 0.000 1.271 96 I CB 0.774 38.762 38.000 -0.020 0.000 1.461 96 I HN 0.148 nan 8.210 nan 0.000 0.530 97 Q N 3.371 123.148 119.800 -0.038 0.000 2.380 97 Q HA 0.086 4.426 4.340 -0.001 0.000 0.254 97 Q C -0.069 175.940 176.000 0.016 0.000 0.927 97 Q CA 0.050 55.857 55.803 0.008 0.000 0.950 97 Q CB -0.540 28.215 28.738 0.028 0.000 1.206 97 Q HN 0.397 nan 8.270 nan 0.000 0.414 98 N N 0.579 119.312 118.700 0.055 0.000 2.422 98 N HA 0.014 4.753 4.740 -0.001 0.000 0.266 98 N C 0.546 176.165 175.510 0.182 0.000 1.007 98 N CA -0.210 52.931 53.050 0.153 0.000 0.941 98 N CB 0.902 39.591 38.487 0.337 0.000 1.115 98 N HN 0.278 nan 8.380 nan 0.000 0.492 99 N N 3.005 121.778 118.700 0.122 0.000 2.149 99 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 99 N C -0.022 175.528 175.510 0.066 0.000 1.019 99 N CA 1.617 54.715 53.050 0.080 0.000 0.857 99 N CB -0.051 38.462 38.487 0.044 0.000 0.997 99 N HN 0.493 nan 8.380 nan 0.000 0.426 100 D N -1.642 118.788 120.400 0.050 0.000 2.324 100 D HA 0.064 4.704 4.640 -0.001 0.000 0.235 100 D C -0.798 175.333 176.300 -0.283 0.000 1.095 100 D CA 0.450 54.380 54.000 -0.115 0.000 0.871 100 D CB -0.043 40.646 40.800 -0.184 0.000 0.906 100 D HN 0.408 nan 8.370 nan 0.000 0.522 101 Y N -0.355 119.973 120.300 0.046 0.000 2.485 101 Y HA 0.299 4.848 4.550 -0.001 0.000 0.345 101 Y C 0.363 176.284 175.900 0.035 0.000 0.998 101 Y CA -1.405 56.722 58.100 0.045 0.000 1.059 101 Y CB 1.765 40.267 38.460 0.069 0.000 1.234 101 Y HN -0.310 nan 8.280 nan 0.000 0.461 102 S N 4.783 120.618 115.700 0.224 0.000 2.498 102 S HA 0.072 4.541 4.470 -0.001 0.000 0.281 102 S C -1.513 173.161 174.600 0.123 0.000 1.265 102 S CA -1.197 57.080 58.200 0.129 0.000 1.071 102 S CB 0.472 63.730 63.200 0.097 0.000 0.894 102 S HN 0.491 nan 8.310 nan 0.000 0.491 103 P HA 0.026 nan 4.420 nan 0.000 0.228 103 P C 1.371 178.706 177.300 0.059 0.000 1.151 103 P CA 0.916 64.061 63.100 0.074 0.000 0.770 103 P CB -0.255 31.480 31.700 0.058 0.000 0.786 104 G N 0.882 109.715 108.800 0.054 0.000 2.425 104 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.213 104 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.213 104 G C 1.472 176.398 174.900 0.044 0.000 1.201 104 G CA 0.186 45.311 45.100 0.043 0.000 0.799 104 G HN 0.304 nan 8.290 nan 0.000 0.534 105 E N 1.032 121.268 120.200 0.059 0.000 2.516 105 E HA 0.123 4.473 4.350 -0.001 0.000 0.199 105 E C 2.361 178.984 176.600 0.038 0.000 1.069 105 E CA 0.536 56.972 56.400 0.060 0.000 0.876 105 E CB -0.080 29.678 29.700 0.096 0.000 0.843 105 E HN 0.340 nan 8.360 nan 0.000 0.530 106 A N 0.755 123.598 122.820 0.039 0.000 1.930 106 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 106 A C 2.302 179.877 177.584 -0.015 0.000 1.176 106 A CA 1.337 53.372 52.037 -0.004 0.000 0.632 106 A CB -0.532 18.491 19.000 0.038 0.000 0.819 106 A HN 0.443 nan 8.150 nan 0.000 0.445 107 S N 0.272 115.976 115.700 0.007 0.000 2.392 107 S HA -0.244 4.226 4.470 -0.001 0.000 0.232 107 S C 1.855 176.449 174.600 -0.010 0.000 1.041 107 S CA 2.147 60.350 58.200 0.005 0.000 1.026 107 S CB -1.617 61.592 63.200 0.015 0.000 0.845 107 S HN 0.562 nan 8.310 nan 0.000 0.465 108 T N 2.341 116.885 114.554 -0.017 0.000 2.624 108 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 108 T C 0.897 175.567 174.700 -0.050 0.000 1.041 108 T CA 1.618 63.700 62.100 -0.030 0.000 1.159 108 T CB -0.616 68.231 68.868 -0.034 0.000 0.863 108 T HN 0.669 nan 8.240 nan 0.000 0.434 109 Q N 1.722 121.476 119.800 -0.076 0.000 2.394 109 Q HA 0.404 4.744 4.340 -0.001 0.000 0.248 109 Q C 0.129 176.111 176.000 -0.029 0.000 0.992 109 Q CA -0.176 55.573 55.803 -0.090 0.000 0.888 109 Q CB 0.544 29.195 28.738 -0.146 0.000 1.257 109 Q HN 0.469 nan 8.270 nan 0.000 0.462 110 T N -1.850 112.690 114.554 -0.024 0.000 2.856 110 T HA 0.380 4.729 4.350 -0.001 0.000 0.283 110 T C 0.696 175.418 174.700 0.037 0.000 1.008 110 T CA -0.856 61.239 62.100 -0.008 0.000 0.997 110 T CB 0.932 69.782 68.868 -0.031 0.000 0.992 110 T HN 0.379 nan 8.240 nan 0.000 0.454 111 I N 1.013 121.589 120.570 0.009 0.000 2.286 111 I HA -0.021 4.148 4.170 -0.001 0.000 0.245 111 I C 0.424 176.516 176.117 -0.042 0.000 1.104 111 I CA 0.853 62.151 61.300 -0.002 0.000 1.397 111 I CB -1.228 36.732 38.000 -0.066 0.000 1.072 111 I HN 0.810 nan 8.210 nan 0.000 0.417 112 N N 1.774 120.429 118.700 -0.075 0.000 2.537 112 N HA -0.185 4.555 4.740 -0.001 0.000 0.286 112 N C -0.502 174.895 175.510 -0.189 0.000 1.245 112 N CA 0.447 53.438 53.050 -0.098 0.000 0.704 112 N CB -1.400 37.052 38.487 -0.058 0.000 0.910 112 N HN 0.231 nan 8.380 nan 0.000 0.542 113 L N 0.574 121.611 121.223 -0.310 0.000 2.417 113 L HA 0.185 4.525 4.340 -0.001 0.000 0.268 113 L C 1.308 178.039 176.870 -0.232 0.000 1.158 113 L CA -0.320 54.148 54.840 -0.619 0.000 0.819 113 L CB 0.445 41.856 42.059 -1.081 0.000 1.112 113 L HN 0.305 nan 8.230 nan 0.000 0.458 114 D N 1.680 122.115 120.400 0.058 0.000 2.458 114 D HA -0.054 4.585 4.640 -0.001 0.000 0.243 114 D C -0.349 176.139 176.300 0.313 0.000 1.146 114 D CA -0.035 54.130 54.000 0.275 0.000 0.877 114 D CB 0.977 41.964 40.800 0.312 0.000 1.176 114 D HN 0.476 nan 8.370 nan 0.000 0.461 115 D N 2.810 123.282 120.400 0.121 0.000 2.690 115 D HA 0.096 4.736 4.640 -0.001 0.000 0.236 115 D C 1.000 177.302 176.300 0.003 0.000 1.218 115 D CA -0.156 53.879 54.000 0.058 0.000 0.829 115 D CB 0.320 41.141 40.800 0.035 0.000 1.009 115 D HN 0.242 nan 8.370 nan 0.000 0.482 116 R N -0.105 120.389 120.500 -0.010 0.000 2.412 116 R HA 0.190 4.529 4.340 -0.001 0.000 0.212 116 R C -0.354 175.852 176.300 -0.157 0.000 0.878 116 R CA 0.184 56.247 56.100 -0.062 0.000 1.022 116 R CB 0.703 30.985 30.300 -0.030 0.000 1.265 116 R HN 0.206 nan 8.270 nan 0.000 0.620 117 S N -0.184 115.382 115.700 -0.223 0.000 2.548 117 S HA 0.435 4.905 4.470 -0.001 0.000 0.286 117 S C -1.054 173.210 174.600 -0.562 0.000 1.098 117 S CA -0.981 56.988 58.200 -0.385 0.000 0.930 117 S CB 1.644 64.614 63.200 -0.383 0.000 1.070 117 S HN 0.093 nan 8.310 nan 0.000 0.480 118 H N 0.483 119.459 119.070 -0.157 0.000 2.767 118 H HA 0.201 4.756 4.556 -0.001 0.000 0.316 118 H C -0.939 174.266 175.328 -0.205 0.000 1.059 118 H CA 0.010 56.008 56.048 -0.083 0.000 1.461 118 H CB 0.311 30.051 29.762 -0.038 0.000 1.475 118 H HN 0.604 nan 8.280 nan 0.000 0.531 119 W N 1.473 122.794 121.300 0.035 0.000 2.359 119 W HA 0.483 5.143 4.660 -0.001 0.000 0.344 119 W C 0.770 177.307 176.519 0.030 0.000 1.170 119 W CA -0.254 57.100 57.345 0.015 0.000 1.296 119 W CB 1.290 30.746 29.460 -0.005 0.000 1.197 119 W HN 0.640 nan 8.180 nan 0.000 0.618 120 G N -0.401 108.514 108.800 0.192 0.000 2.714 120 G HA2 0.699 4.658 3.960 -0.001 0.000 0.292 120 G HA3 0.699 4.658 3.960 -0.001 0.000 0.292 120 G C -1.366 173.621 174.900 0.144 0.000 1.308 120 G CA -0.925 44.251 45.100 0.128 0.000 0.964 120 G HN 0.688 nan 8.290 nan 0.000 0.484 121 G N -0.399 108.445 108.800 0.074 0.000 2.719 121 G HA2 0.473 4.432 3.960 -0.001 0.000 0.298 121 G HA3 0.473 4.432 3.960 -0.001 0.000 0.298 121 G C -1.333 173.572 174.900 0.007 0.000 1.433 121 G CA -0.474 44.652 45.100 0.043 0.000 1.034 121 G HN 0.477 nan 8.290 nan 0.000 0.517 122 D N 1.607 122.007 120.400 0.000 0.000 2.371 122 D HA 0.182 4.822 4.640 -0.001 0.000 0.256 122 D C -0.701 175.578 176.300 -0.035 0.000 1.193 122 D CA -0.117 53.875 54.000 -0.013 0.000 0.881 122 D CB 1.500 42.294 40.800 -0.011 0.000 1.143 122 D HN 0.162 nan 8.370 nan 0.000 0.473 123 L N 4.382 125.583 121.223 -0.037 0.000 2.305 123 L HA 0.375 4.714 4.340 -0.001 0.000 0.284 123 L C -0.764 176.077 176.870 -0.048 0.000 1.013 123 L CA -0.429 54.369 54.840 -0.070 0.000 0.819 123 L CB 1.117 43.106 42.059 -0.117 0.000 1.227 123 L HN 0.232 nan 8.230 nan 0.000 0.417 124 K N 3.051 123.413 120.400 -0.063 0.000 2.259 124 K HA 0.819 5.138 4.320 -0.001 0.000 0.252 124 K C -0.959 175.590 176.600 -0.085 0.000 0.936 124 K CA -0.776 55.486 56.287 -0.041 0.000 0.810 124 K CB 1.892 34.385 32.500 -0.013 0.000 1.143 124 K HN 0.626 nan 8.250 nan 0.000 0.427 125 T N -1.061 113.457 114.554 -0.060 0.000 2.912 125 T HA 0.515 4.864 4.350 -0.001 0.000 0.299 125 T C -0.341 174.413 174.700 0.090 0.000 1.052 125 T CA -0.955 61.089 62.100 -0.094 0.000 0.996 125 T CB 0.867 69.507 68.868 -0.380 0.000 1.070 125 T HN 0.363 nan 8.240 nan 0.000 0.465 126 I N 3.491 124.152 120.570 0.151 0.000 2.371 126 I HA 0.436 4.606 4.170 -0.001 0.000 0.282 126 I C -0.780 175.503 176.117 0.276 0.000 1.031 126 I CA -0.844 60.561 61.300 0.175 0.000 1.180 126 I CB 0.796 38.862 38.000 0.110 0.000 1.336 126 I HN 0.604 nan 8.210 nan 0.000 0.467 127 L N 7.029 128.438 121.223 0.311 0.000 2.329 127 L HA 0.552 4.892 4.340 -0.001 0.000 0.279 127 L C -0.735 176.292 176.870 0.262 0.000 1.014 127 L CA -0.060 54.978 54.840 0.330 0.000 0.814 127 L CB 1.347 43.640 42.059 0.390 0.000 1.257 127 L HN 0.565 nan 8.230 nan 0.000 0.424 128 H N 2.293 121.426 119.070 0.106 0.000 2.954 128 H HA 0.568 5.123 4.556 -0.001 0.000 0.361 128 H C -1.441 173.924 175.328 0.062 0.000 1.122 128 H CA -0.447 55.637 56.048 0.059 0.000 1.217 128 H CB 1.719 31.495 29.762 0.025 0.000 1.776 128 H HN 0.741 nan 8.280 nan 0.000 0.533 129 T N 1.218 115.734 114.554 -0.063 0.000 2.930 129 T HA 0.319 4.668 4.350 -0.001 0.000 0.290 129 T C 0.144 174.676 174.700 -0.280 0.000 1.052 129 T CA -1.092 60.949 62.100 -0.099 0.000 1.017 129 T CB 1.669 70.554 68.868 0.028 0.000 1.137 129 T HN 0.727 nan 8.240 nan 0.000 0.511 130 N N -0.143 118.527 118.700 -0.050 0.000 2.433 130 N HA 0.245 4.984 4.740 -0.001 0.000 0.270 130 N C -0.339 175.184 175.510 0.020 0.000 1.354 130 N CA -0.291 52.731 53.050 -0.046 0.000 0.889 130 N CB 0.480 38.966 38.487 -0.000 0.000 1.285 130 N HN 0.532 nan 8.380 nan 0.000 0.503 131 M N 2.675 122.216 119.600 -0.097 0.000 2.219 131 M HA 0.224 4.703 4.480 -0.001 0.000 0.353 131 M C -2.152 173.877 176.300 -0.452 0.000 1.304 131 M CA -1.204 53.791 55.300 -0.508 0.000 1.115 131 M CB 0.787 33.079 32.600 -0.513 0.000 1.664 131 M HN 0.043 nan 8.290 nan 0.000 0.459 132 P HA 0.137 nan 4.420 nan 0.000 0.312 132 P C -0.315 176.761 177.300 -0.373 0.000 1.308 132 P CA -0.283 62.506 63.100 -0.519 0.000 0.743 132 P CB 0.555 32.015 31.700 -0.401 0.000 1.364 133 N N -0.793 117.744 118.700 -0.271 0.000 2.191 133 N HA -0.029 4.711 4.740 -0.001 0.000 0.193 133 N C -0.024 175.437 175.510 -0.082 0.000 1.053 133 N CA 0.536 53.528 53.050 -0.096 0.000 0.943 133 N CB -0.980 37.548 38.487 0.069 0.000 1.119 133 N HN 0.011 nan 8.380 nan 0.000 0.487 134 V N 1.952 121.861 119.914 -0.007 0.000 2.557 134 V HA 0.059 4.178 4.120 -0.001 0.000 0.301 134 V C 0.208 176.313 176.094 0.019 0.000 1.026 134 V CA 0.377 62.692 62.300 0.026 0.000 1.137 134 V CB -0.054 31.810 31.823 0.067 0.000 0.917 134 V HN 0.548 nan 8.190 nan 0.000 0.484 135 N N 2.760 121.486 118.700 0.043 0.000 2.710 135 N HA 0.222 4.962 4.740 -0.001 0.000 0.257 135 N C 0.376 175.976 175.510 0.150 0.000 1.327 135 N CA -0.541 52.546 53.050 0.062 0.000 0.861 135 N CB 1.832 40.290 38.487 -0.048 0.000 1.532 135 N HN 0.554 nan 8.380 nan 0.000 0.499 136 E N 0.992 121.319 120.200 0.212 0.000 2.008 136 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 136 E C 1.254 178.096 176.600 0.403 0.000 0.986 136 E CA 0.883 57.445 56.400 0.270 0.000 0.807 136 E CB -0.142 29.701 29.700 0.237 0.000 0.766 136 E HN 0.585 nan 8.360 nan 0.000 0.450 137 F N 0.077 120.171 119.950 0.240 0.000 2.269 137 F HA -0.185 4.341 4.527 -0.001 0.000 0.301 137 F C 1.837 177.688 175.800 0.085 0.000 1.082 137 F CA 0.376 58.502 58.000 0.211 0.000 1.360 137 F CB 0.243 39.346 39.000 0.173 0.000 1.041 137 F HN 0.163 nan 8.300 nan 0.000 0.512 138 M N -0.304 119.217 119.600 -0.130 0.000 2.595 138 M HA 0.000 4.480 4.480 -0.001 0.000 0.248 138 M C -0.161 176.055 176.300 -0.140 0.000 1.119 138 M CA 0.325 55.442 55.300 -0.306 0.000 1.079 138 M CB -1.170 31.314 32.600 -0.193 0.000 1.472 138 M HN 0.120 nan 8.290 nan 0.000 0.501 139 F N 0.056 119.979 119.950 -0.044 0.000 3.039 139 F HA -0.246 4.280 4.527 -0.001 0.000 0.287 139 F C 0.750 176.580 175.800 0.051 0.000 0.956 139 F CA 0.853 58.870 58.000 0.028 0.000 0.971 139 F CB -3.025 35.998 39.000 0.037 0.000 0.943 139 F HN 0.100 nan 8.300 nan 0.000 0.766 140 T N -2.664 112.017 114.554 0.211 0.000 3.091 140 T HA 0.100 4.449 4.350 -0.001 0.000 0.277 140 T C 1.263 176.056 174.700 0.155 0.000 0.996 140 T CA 0.459 62.641 62.100 0.138 0.000 0.897 140 T CB 0.106 68.998 68.868 0.040 0.000 1.109 140 T HN 0.526 nan 8.240 nan 0.000 0.534 141 N N 0.594 119.403 118.700 0.181 0.000 2.322 141 N HA 0.116 4.855 4.740 -0.001 0.000 0.181 141 N C 0.262 175.889 175.510 0.196 0.000 1.088 141 N CA -0.023 53.131 53.050 0.172 0.000 0.885 141 N CB 0.403 38.977 38.487 0.145 0.000 1.013 141 N HN 0.061 nan 8.380 nan 0.000 0.472 142 K N -0.058 120.467 120.400 0.208 0.000 2.318 142 K HA 0.407 4.727 4.320 -0.001 0.000 0.249 142 K C -1.623 175.149 176.600 0.287 0.000 0.942 142 K CA -0.957 55.428 56.287 0.164 0.000 0.808 142 K CB 1.896 34.433 32.500 0.062 0.000 1.189 142 K HN 0.184 nan 8.250 nan 0.000 0.428 143 F N -1.015 119.044 119.950 0.181 0.000 2.654 143 F HA 0.538 5.064 4.527 -0.001 0.000 0.308 143 F C -1.342 174.569 175.800 0.184 0.000 1.108 143 F CA -1.211 56.878 58.000 0.149 0.000 0.957 143 F CB 1.161 40.252 39.000 0.152 0.000 1.309 143 F HN 0.164 nan 8.300 nan 0.000 0.446 144 K N 2.041 122.449 120.400 0.014 0.000 2.123 144 K HA 0.920 5.240 4.320 -0.001 0.000 0.259 144 K C -0.997 175.774 176.600 0.285 0.000 0.960 144 K CA -1.025 55.292 56.287 0.050 0.000 0.872 144 K CB 2.024 34.506 32.500 -0.030 0.000 1.079 144 K HN 0.974 nan 8.250 nan 0.000 0.440 145 A N 1.657 124.786 122.820 0.515 0.000 2.612 145 A HA 0.461 4.780 4.320 -0.001 0.000 0.293 145 A C -1.527 176.300 177.584 0.405 0.000 1.075 145 A CA -0.812 51.566 52.037 0.569 0.000 0.680 145 A CB 1.477 20.752 19.000 0.458 0.000 1.279 145 A HN 0.739 nan 8.150 nan 0.000 0.411 146 R N 1.090 121.540 120.500 -0.084 0.000 2.254 146 R HA 0.639 4.979 4.340 -0.001 0.000 0.318 146 R C -1.320 174.854 176.300 -0.209 0.000 1.031 146 R CA -0.112 55.674 56.100 -0.522 0.000 0.905 146 R CB 0.788 30.308 30.300 -1.299 0.000 1.050 146 R HN 0.552 nan 8.270 nan 0.000 0.456 147 V N 5.203 125.063 119.914 -0.091 0.000 3.074 147 V HA 0.392 4.512 4.120 -0.001 0.000 0.314 147 V C 0.122 176.294 176.094 0.131 0.000 1.117 147 V CA -1.194 61.132 62.300 0.043 0.000 1.014 147 V CB 2.110 34.005 31.823 0.120 0.000 1.057 147 V HN 0.860 nan 8.190 nan 0.000 0.438 148 M N 1.305 121.011 119.600 0.177 0.000 2.235 148 M HA 0.567 5.046 4.480 -0.001 0.000 0.351 148 M C -0.441 175.917 176.300 0.097 0.000 1.178 148 M CA 0.180 55.521 55.300 0.068 0.000 1.143 148 M CB 1.449 33.985 32.600 -0.107 0.000 1.530 148 M HN 0.286 nan 8.290 nan 0.000 0.461 149 V N 1.396 121.325 119.914 0.024 0.000 2.806 149 V HA 0.117 4.236 4.120 -0.001 0.000 0.239 149 V C 0.693 176.775 176.094 -0.020 0.000 1.113 149 V CA 0.754 63.081 62.300 0.044 0.000 1.137 149 V CB 1.018 32.862 31.823 0.036 0.000 0.865 149 V HN 0.968 nan 8.190 nan 0.000 0.482 150 S N 0.931 116.583 115.700 -0.080 0.000 2.442 150 S HA 0.585 5.054 4.470 -0.001 0.000 0.297 150 S C -0.281 174.248 174.600 -0.118 0.000 1.131 150 S CA -0.362 57.784 58.200 -0.089 0.000 1.092 150 S CB 1.573 64.717 63.200 -0.093 0.000 0.998 150 S HN 0.348 nan 8.310 nan 0.000 0.478 151 R N 3.178 123.632 120.500 -0.076 0.000 2.278 151 R HA 0.315 4.654 4.340 -0.001 0.000 0.322 151 R C -0.119 176.142 176.300 -0.064 0.000 1.058 151 R CA -0.090 55.965 56.100 -0.075 0.000 0.991 151 R CB -0.293 29.985 30.300 -0.038 0.000 1.140 151 R HN 0.820 nan 8.270 nan 0.000 0.518 152 S N 3.687 119.338 115.700 -0.080 0.000 3.371 152 S HA -0.183 4.287 4.470 -0.001 0.000 0.353 152 S C 0.572 175.146 174.600 -0.044 0.000 0.849 152 S CA 0.726 58.889 58.200 -0.061 0.000 1.356 152 S CB -1.312 61.856 63.200 -0.053 0.000 1.217 152 S HN 0.751 nan 8.310 nan 0.000 0.559 153 L N 2.195 123.392 121.223 -0.042 0.000 2.450 153 L HA -0.013 4.326 4.340 -0.001 0.000 0.224 153 L C 1.620 178.475 176.870 -0.026 0.000 1.149 153 L CA 0.846 55.667 54.840 -0.032 0.000 0.816 153 L CB -1.025 41.016 42.059 -0.030 0.000 0.932 153 L HN 1.013 nan 8.230 nan 0.000 0.449 154 T N -0.889 113.648 114.554 -0.027 0.000 4.141 154 T HA -0.165 4.185 4.350 -0.001 0.000 0.352 154 T C 0.264 174.953 174.700 -0.018 0.000 0.756 154 T CA 0.272 62.359 62.100 -0.022 0.000 1.958 154 T CB -1.456 67.401 68.868 -0.019 0.000 1.848 154 T HN 0.242 nan 8.240 nan 0.000 0.872 155 K N 2.177 122.566 120.400 -0.018 0.000 2.361 155 K HA 0.139 4.458 4.320 -0.001 0.000 0.283 155 K C 0.332 176.925 176.600 -0.012 0.000 1.078 155 K CA 0.361 56.639 56.287 -0.014 0.000 1.041 155 K CB 0.149 32.640 32.500 -0.015 0.000 0.932 155 K HN 0.491 nan 8.250 nan 0.000 0.462 156 D N 2.948 123.342 120.400 -0.010 0.000 2.718 156 D HA -0.168 4.471 4.640 -0.001 0.000 0.242 156 D C -0.831 175.464 176.300 -0.008 0.000 1.123 156 D CA 0.708 54.703 54.000 -0.008 0.000 0.690 156 D CB -1.151 39.645 40.800 -0.006 0.000 1.059 156 D HN 0.631 nan 8.370 nan 0.000 0.429 157 K N -0.276 120.118 120.400 -0.009 0.000 5.230 157 K HA -0.257 4.062 4.320 -0.001 0.000 0.331 157 K C 0.019 176.613 176.600 -0.010 0.000 0.863 157 K CA 1.168 57.450 56.287 -0.009 0.000 1.030 157 K CB -1.128 31.367 32.500 -0.008 0.000 1.845 157 K HN 0.763 nan 8.250 nan 0.000 0.404 158 Q N -1.785 118.008 119.800 -0.012 0.000 2.599 158 Q HA 0.279 4.618 4.340 -0.001 0.000 0.248 158 Q C -0.514 175.475 176.000 -0.019 0.000 0.964 158 Q CA -1.117 54.678 55.803 -0.013 0.000 1.011 158 Q CB 0.945 29.677 28.738 -0.010 0.000 1.592 158 Q HN 0.137 nan 8.270 nan 0.000 0.443 159 V N -0.411 119.491 119.914 -0.021 0.000 2.377 159 V HA 0.265 4.384 4.120 -0.001 0.000 0.254 159 V C 0.045 176.115 176.094 -0.039 0.000 1.060 159 V CA 0.098 62.380 62.300 -0.030 0.000 1.068 159 V CB 0.257 32.062 31.823 -0.029 0.000 1.113 159 V HN 0.861 nan 8.190 nan 0.000 0.484 160 E N 5.925 126.096 120.200 -0.048 0.000 2.103 160 E HA 0.384 4.734 4.350 -0.001 0.000 0.254 160 E C -0.521 176.018 176.600 -0.102 0.000 0.940 160 E CA -0.616 55.747 56.400 -0.061 0.000 0.771 160 E CB 1.262 30.935 29.700 -0.045 0.000 1.153 160 E HN 0.940 nan 8.360 nan 0.000 0.428 161 L N 1.887 123.019 121.223 -0.152 0.000 2.275 161 L HA 0.590 4.929 4.340 -0.001 0.000 0.288 161 L C -0.308 176.301 176.870 -0.435 0.000 1.046 161 L CA -0.838 53.843 54.840 -0.265 0.000 0.805 161 L CB 1.068 42.960 42.059 -0.278 0.000 1.193 161 L HN 0.046 nan 8.230 nan 0.000 0.426 162 K N 3.301 123.459 120.400 -0.402 0.000 2.090 162 K HA 0.532 4.851 4.320 -0.001 0.000 0.249 162 K C -1.351 174.895 176.600 -0.590 0.000 0.995 162 K CA -0.569 55.489 56.287 -0.381 0.000 0.914 162 K CB 1.601 34.005 32.500 -0.160 0.000 1.057 162 K HN 0.548 nan 8.250 nan 0.000 0.462 163 Y N -0.264 119.993 120.300 -0.072 0.000 2.605 163 Y HA 0.377 4.927 4.550 -0.001 0.000 0.343 163 Y C -0.159 175.674 175.900 -0.112 0.000 1.036 163 Y CA -0.827 57.203 58.100 -0.117 0.000 1.065 163 Y CB 2.496 40.843 38.460 -0.189 0.000 1.288 163 Y HN 0.539 nan 8.280 nan 0.000 0.481 164 E N 0.649 120.868 120.200 0.030 0.000 2.375 164 E HA 0.233 4.583 4.350 -0.001 0.000 0.280 164 E C -2.138 174.413 176.600 -0.081 0.000 0.972 164 E CA -0.760 55.637 56.400 -0.006 0.000 0.782 164 E CB 1.455 31.179 29.700 0.040 0.000 1.229 164 E HN 0.623 nan 8.360 nan 0.000 0.439 165 W N 3.230 124.515 121.300 -0.026 0.000 2.287 165 W HA 0.410 5.070 4.660 -0.001 0.000 0.313 165 W C -0.215 176.209 176.519 -0.159 0.000 1.267 165 W CA -0.264 57.038 57.345 -0.071 0.000 1.201 165 W CB 1.133 30.561 29.460 -0.053 0.000 1.196 165 W HN 0.210 nan 8.180 nan 0.000 0.536 166 V N 0.134 120.029 119.914 -0.031 0.000 3.078 166 V HA 0.442 4.561 4.120 -0.001 0.000 0.311 166 V C -0.876 174.894 176.094 -0.540 0.000 1.138 166 V CA -1.598 60.489 62.300 -0.356 0.000 1.007 166 V CB 1.861 33.360 31.823 -0.539 0.000 1.045 166 V HN 0.531 nan 8.190 nan 0.000 0.432 167 E N 1.554 121.472 120.200 -0.470 0.000 2.035 167 E HA 0.493 4.842 4.350 -0.001 0.000 0.271 167 E C -1.383 174.975 176.600 -0.403 0.000 0.953 167 E CA -0.542 55.644 56.400 -0.356 0.000 0.777 167 E CB 0.557 30.149 29.700 -0.180 0.000 1.104 167 E HN 0.561 nan 8.360 nan 0.000 0.408 168 F N 1.784 121.484 119.950 -0.417 0.000 2.382 168 F HA 0.296 4.823 4.527 -0.001 0.000 0.331 168 F C 0.880 176.528 175.800 -0.255 0.000 1.121 168 F CA -0.260 57.528 58.000 -0.353 0.000 1.183 168 F CB 1.361 40.047 39.000 -0.524 0.000 1.207 168 F HN 0.156 nan 8.300 nan 0.000 0.555 169 T N 3.127 117.753 114.554 0.120 0.000 2.876 169 T HA 0.671 5.021 4.350 -0.001 0.000 0.289 169 T C -0.558 174.242 174.700 0.167 0.000 1.014 169 T CA -0.664 61.502 62.100 0.110 0.000 0.986 169 T CB 1.382 70.296 68.868 0.075 0.000 1.021 169 T HN 0.322 nan 8.240 nan 0.000 0.458 170 L N 3.289 124.613 121.223 0.167 0.000 2.319 170 L HA 0.574 4.914 4.340 -0.001 0.000 0.267 170 L C -1.863 175.090 176.870 0.138 0.000 1.011 170 L CA -2.352 52.591 54.840 0.172 0.000 0.818 170 L CB 2.085 44.259 42.059 0.191 0.000 1.316 170 L HN 0.436 nan 8.230 nan 0.000 0.432 171 P HA 0.212 nan 4.420 nan 0.000 0.205 171 P C 0.054 177.422 177.300 0.114 0.000 1.858 171 P CA -0.254 62.916 63.100 0.117 0.000 0.998 171 P CB 0.725 32.494 31.700 0.115 0.000 1.875 172 E N 0.778 121.046 120.200 0.113 0.000 4.001 172 E HA -0.355 3.994 4.350 -0.001 0.000 0.234 172 E C 1.745 178.405 176.600 0.100 0.000 1.285 172 E CA 2.586 59.049 56.400 0.104 0.000 2.099 172 E CB -1.941 27.826 29.700 0.111 0.000 1.843 172 E HN 0.461 nan 8.360 nan 0.000 0.275 173 G N 3.241 112.109 108.800 0.113 0.000 2.606 173 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.221 173 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.221 173 G C 0.712 175.774 174.900 0.270 0.000 1.152 173 G CA 1.422 46.606 45.100 0.140 0.000 0.765 173 G HN 0.536 nan 8.290 nan 0.000 0.595 174 N N 0.001 118.848 118.700 0.246 0.000 2.374 174 N HA 0.122 4.861 4.740 -0.001 0.000 0.241 174 N C -0.469 175.232 175.510 0.319 0.000 1.262 174 N CA 0.578 53.775 53.050 0.244 0.000 0.880 174 N CB 0.102 38.644 38.487 0.092 0.000 1.105 174 N HN 0.771 nan 8.380 nan 0.000 0.438 175 Y N -3.088 117.191 120.300 -0.035 0.000 2.782 175 Y HA 0.435 4.984 4.550 -0.001 0.000 0.264 175 Y C -1.311 174.558 175.900 -0.051 0.000 1.020 175 Y CA -0.946 57.127 58.100 -0.044 0.000 1.223 175 Y CB -0.041 38.398 38.460 -0.035 0.000 1.137 175 Y HN 0.369 nan 8.280 nan 0.000 0.560 176 S N 1.165 116.806 115.700 -0.099 0.000 2.568 176 S HA 0.190 4.660 4.470 -0.001 0.000 0.293 176 S C 0.839 175.379 174.600 -0.100 0.000 1.089 176 S CA -0.529 57.596 58.200 -0.125 0.000 0.945 176 S CB 1.732 64.829 63.200 -0.171 0.000 1.077 176 S HN 0.787 nan 8.310 nan 0.000 0.485 177 E N 0.766 120.913 120.200 -0.088 0.000 2.208 177 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 177 E C 1.025 177.545 176.600 -0.133 0.000 0.988 177 E CA 1.450 57.790 56.400 -0.100 0.000 0.828 177 E CB -0.295 29.359 29.700 -0.076 0.000 0.763 177 E HN 0.496 nan 8.360 nan 0.000 0.478 178 T N 0.984 115.454 114.554 -0.140 0.000 2.755 178 T HA -0.031 4.318 4.350 -0.001 0.000 0.251 178 T C 1.764 176.348 174.700 -0.193 0.000 1.044 178 T CA 1.133 63.136 62.100 -0.162 0.000 1.154 178 T CB -0.234 68.539 68.868 -0.158 0.000 0.866 178 T HN 0.151 nan 8.240 nan 0.000 0.416 179 M N 1.236 120.704 119.600 -0.219 0.000 2.374 179 M HA -0.081 4.398 4.480 -0.001 0.000 0.264 179 M C 1.757 177.898 176.300 -0.265 0.000 1.067 179 M CA 1.128 56.243 55.300 -0.308 0.000 1.103 179 M CB -0.355 32.062 32.600 -0.305 0.000 1.402 179 M HN 0.165 nan 8.290 nan 0.000 0.444 180 T N 1.023 115.467 114.554 -0.183 0.000 2.951 180 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 180 T C 1.518 176.115 174.700 -0.172 0.000 1.073 180 T CA 1.172 63.187 62.100 -0.141 0.000 1.134 180 T CB -0.293 68.512 68.868 -0.105 0.000 0.884 180 T HN 0.416 nan 8.240 nan 0.000 0.479 181 I N 1.396 121.848 120.570 -0.198 0.000 2.133 181 I HA -0.129 4.041 4.170 -0.001 0.000 0.238 181 I C 2.167 178.223 176.117 -0.101 0.000 1.074 181 I CA 1.380 62.565 61.300 -0.193 0.000 1.342 181 I CB -0.456 37.445 38.000 -0.164 0.000 1.053 181 I HN 0.089 nan 8.210 nan 0.000 0.404 182 D N 0.720 121.033 120.400 -0.145 0.000 2.190 182 D HA -0.178 4.462 4.640 -0.001 0.000 0.200 182 D C 2.043 178.343 176.300 0.001 0.000 0.992 182 D CA 0.997 54.919 54.000 -0.130 0.000 0.854 182 D CB -0.075 40.460 40.800 -0.441 0.000 0.936 182 D HN 0.090 nan 8.370 nan 0.000 0.462 183 L N -0.045 121.139 121.223 -0.065 0.000 2.056 183 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 183 L C 2.088 179.068 176.870 0.183 0.000 1.078 183 L CA 1.472 56.378 54.840 0.110 0.000 0.749 183 L CB -0.851 41.242 42.059 0.058 0.000 0.901 183 L HN 0.200 nan 8.230 nan 0.000 0.433 184 M N -0.909 118.766 119.600 0.124 0.000 2.067 184 M HA -0.216 4.263 4.480 -0.001 0.000 0.260 184 M C 1.938 178.389 176.300 0.252 0.000 1.069 184 M CA 1.512 56.938 55.300 0.210 0.000 1.117 184 M CB -0.652 31.881 32.600 -0.112 0.000 1.334 184 M HN 0.198 nan 8.290 nan 0.000 0.407 185 N N 0.935 119.773 118.700 0.230 0.000 2.094 185 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 185 N C 1.422 177.038 175.510 0.177 0.000 1.023 185 N CA 1.760 54.923 53.050 0.188 0.000 0.857 185 N CB -0.788 37.799 38.487 0.168 0.000 1.013 185 N HN 0.420 nan 8.380 nan 0.000 0.426 186 N N 0.709 119.549 118.700 0.234 0.000 2.069 186 N HA -0.113 4.627 4.740 -0.001 0.000 0.191 186 N C 1.231 176.865 175.510 0.208 0.000 1.031 186 N CA 1.830 55.015 53.050 0.224 0.000 0.852 186 N CB -0.294 38.372 38.487 0.299 0.000 1.018 186 N HN 0.200 nan 8.380 nan 0.000 0.423 187 A N -0.631 122.330 122.820 0.235 0.000 2.238 187 A HA 0.216 4.535 4.320 -0.001 0.000 0.208 187 A C 1.930 179.680 177.584 0.275 0.000 1.177 187 A CA 0.097 52.298 52.037 0.274 0.000 0.804 187 A CB -0.523 18.660 19.000 0.305 0.000 0.823 187 A HN 0.426 nan 8.150 nan 0.000 0.482 188 I N -1.141 119.491 120.570 0.102 0.000 2.500 188 I HA -0.117 4.053 4.170 -0.001 0.000 0.252 188 I C 2.035 178.347 176.117 0.326 0.000 1.142 188 I CA 0.699 62.040 61.300 0.069 0.000 1.451 188 I CB 0.008 37.954 38.000 -0.090 0.000 1.093 188 I HN 0.141 nan 8.210 nan 0.000 0.430 189 V N 0.099 120.173 119.914 0.266 0.000 2.500 189 V HA -0.103 4.016 4.120 -0.001 0.000 0.243 189 V C 2.243 178.522 176.094 0.307 0.000 1.039 189 V CA 1.230 63.703 62.300 0.288 0.000 1.053 189 V CB -0.430 31.494 31.823 0.168 0.000 0.695 189 V HN 0.328 nan 8.190 nan 0.000 0.463 190 E N -0.323 120.026 120.200 0.248 0.000 2.331 190 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 190 E C 1.964 178.697 176.600 0.221 0.000 1.008 190 E CA 1.450 57.968 56.400 0.197 0.000 0.843 190 E CB -0.090 29.708 29.700 0.163 0.000 0.761 190 E HN 0.799 nan 8.360 nan 0.000 0.507 191 H N -0.406 118.811 119.070 0.246 0.000 2.317 191 H HA -0.165 4.390 4.556 -0.001 0.000 0.304 191 H C 2.030 177.481 175.328 0.205 0.000 1.067 191 H CA 1.726 57.907 56.048 0.222 0.000 1.352 191 H CB -0.461 29.497 29.762 0.327 0.000 1.398 191 H HN 0.159 nan 8.280 nan 0.000 0.510 192 Y N 1.213 121.564 120.300 0.086 0.000 2.139 192 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 192 Y C 1.923 177.800 175.900 -0.039 0.000 1.179 192 Y CA 2.081 60.190 58.100 0.015 0.000 1.161 192 Y CB -0.556 38.001 38.460 0.162 0.000 0.970 192 Y HN 0.291 nan 8.280 nan 0.000 0.511 193 L N 0.133 121.321 121.223 -0.058 0.000 2.362 193 L HA -0.143 4.196 4.340 -0.001 0.000 0.219 193 L C 2.497 179.265 176.870 -0.169 0.000 1.134 193 L CA 1.237 55.978 54.840 -0.165 0.000 0.807 193 L CB -0.426 41.629 42.059 -0.007 0.000 0.927 193 L HN 0.163 nan 8.230 nan 0.000 0.447 194 K N -1.023 119.276 120.400 -0.168 0.000 2.313 194 K HA 0.096 4.416 4.320 -0.001 0.000 0.197 194 K C 1.452 177.928 176.600 -0.206 0.000 1.061 194 K CA 0.512 56.708 56.287 -0.153 0.000 0.980 194 K CB 0.872 33.315 32.500 -0.095 0.000 0.888 194 K HN 0.093 nan 8.250 nan 0.000 0.502 195 V N -1.544 118.181 119.914 -0.315 0.000 3.193 195 V HA 0.056 4.175 4.120 -0.001 0.000 0.237 195 V C 1.770 177.725 176.094 -0.231 0.000 1.447 195 V CA 0.915 63.054 62.300 -0.268 0.000 1.227 195 V CB 0.836 32.509 31.823 -0.250 0.000 1.040 195 V HN 0.343 nan 8.190 nan 0.000 0.458 196 G N 2.050 110.694 108.800 -0.260 0.000 2.511 196 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 196 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 196 G C 1.448 176.267 174.900 -0.136 0.000 1.218 196 G CA 1.382 46.447 45.100 -0.058 0.000 0.788 196 G HN 0.599 nan 8.290 nan 0.000 0.560 197 R N -0.280 119.900 120.500 -0.534 0.000 2.120 197 R HA -0.004 4.336 4.340 -0.001 0.000 0.234 197 R C 2.249 178.435 176.300 -0.191 0.000 1.123 197 R CA 1.418 57.290 56.100 -0.380 0.000 0.975 197 R CB -0.452 29.471 30.300 -0.628 0.000 0.866 197 R HN 0.259 nan 8.270 nan 0.000 0.446 198 Q N 0.861 120.537 119.800 -0.206 0.000 2.224 198 Q HA -0.038 4.301 4.340 -0.001 0.000 0.203 198 Q C 0.347 176.295 176.000 -0.087 0.000 0.970 198 Q CA 1.043 56.767 55.803 -0.130 0.000 0.865 198 Q CB -0.120 28.539 28.738 -0.131 0.000 0.922 198 Q HN 0.422 nan 8.270 nan 0.000 0.445 199 N N -0.801 117.850 118.700 -0.081 0.000 2.389 199 N HA 0.243 4.983 4.740 -0.001 0.000 0.260 199 N C 0.376 175.864 175.510 -0.037 0.000 1.191 199 N CA 0.651 53.669 53.050 -0.054 0.000 0.885 199 N CB 1.168 39.625 38.487 -0.050 0.000 1.162 199 N HN 0.329 nan 8.380 nan 0.000 0.512 200 G N -1.368 107.415 108.800 -0.029 0.000 2.213 200 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.226 200 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.226 200 G C -0.059 174.859 174.900 0.029 0.000 0.992 200 G CA -0.166 44.930 45.100 -0.008 0.000 0.632 200 G HN 0.192 nan 8.290 nan 0.000 0.511 201 V N 2.755 122.709 119.914 0.068 0.000 2.521 201 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 201 V C 1.382 177.642 176.094 0.276 0.000 1.034 201 V CA -0.096 62.294 62.300 0.150 0.000 1.045 201 V CB 1.269 33.208 31.823 0.194 0.000 0.974 201 V HN 0.380 nan 8.190 nan 0.000 0.480 202 L N 4.402 125.706 121.223 0.136 0.000 2.453 202 L HA 0.232 4.572 4.340 -0.001 0.000 0.261 202 L C 1.710 178.573 176.870 -0.013 0.000 1.179 202 L CA -0.277 54.621 54.840 0.098 0.000 0.813 202 L CB 0.683 42.754 42.059 0.020 0.000 1.110 202 L HN 0.712 nan 8.230 nan 0.000 0.466 203 E N 0.250 120.415 120.200 -0.058 0.000 2.150 203 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 203 E C 1.679 178.025 176.600 -0.424 0.000 0.985 203 E CA 1.418 57.615 56.400 -0.338 0.000 0.814 203 E CB -0.021 29.545 29.700 -0.222 0.000 0.752 203 E HN 0.731 nan 8.360 nan 0.000 0.466 204 S N 0.840 116.414 115.700 -0.210 0.000 2.607 204 S HA -0.012 4.458 4.470 -0.001 0.000 0.224 204 S C 0.578 175.123 174.600 -0.093 0.000 0.969 204 S CA 0.212 58.339 58.200 -0.122 0.000 0.927 204 S CB 0.115 63.298 63.200 -0.028 0.000 0.772 204 S HN 0.026 nan 8.310 nan 0.000 0.533 205 D N 0.994 121.315 120.400 -0.132 0.000 2.892 205 D HA 0.313 4.952 4.640 -0.001 0.000 0.291 205 D C 0.727 176.960 176.300 -0.111 0.000 1.341 205 D CA -0.330 53.604 54.000 -0.110 0.000 0.844 205 D CB 0.343 41.102 40.800 -0.069 0.000 1.093 205 D HN 0.222 nan 8.370 nan 0.000 0.480 206 I N 0.689 121.186 120.570 -0.121 0.000 2.133 206 I HA -0.062 4.108 4.170 -0.001 0.000 0.238 206 I C 1.992 178.080 176.117 -0.048 0.000 1.074 206 I CA 1.742 62.962 61.300 -0.134 0.000 1.342 206 I CB -0.733 37.150 38.000 -0.196 0.000 1.053 206 I HN 0.358 nan 8.210 nan 0.000 0.404 207 G N 0.265 109.053 108.800 -0.020 0.000 3.110 207 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.238 207 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.238 207 G C 0.182 175.005 174.900 -0.128 0.000 1.647 207 G CA 0.141 45.199 45.100 -0.071 0.000 1.146 207 G HN 0.629 nan 8.290 nan 0.000 0.545 208 V N -0.127 119.676 119.914 -0.184 0.000 2.470 208 V HA 0.757 4.877 4.120 -0.001 0.000 0.276 208 V C 0.007 175.813 176.094 -0.480 0.000 1.040 208 V CA 0.226 62.313 62.300 -0.355 0.000 1.008 208 V CB 1.305 32.886 31.823 -0.403 0.000 0.990 208 V HN 0.788 nan 8.190 nan 0.000 0.477 209 K N 5.214 125.286 120.400 -0.546 0.000 2.535 209 K HA 0.480 4.800 4.320 -0.001 0.000 0.251 209 K C -1.719 174.636 176.600 -0.408 0.000 0.942 209 K CA -0.476 55.529 56.287 -0.471 0.000 0.798 209 K CB 2.059 34.411 32.500 -0.245 0.000 1.267 209 K HN 0.756 nan 8.250 nan 0.000 0.434 210 F N 2.623 122.521 119.950 -0.086 0.000 2.313 210 F HA 0.266 4.792 4.527 -0.001 0.000 0.369 210 F C 0.984 176.745 175.800 -0.064 0.000 1.109 210 F CA -0.663 57.284 58.000 -0.088 0.000 1.132 210 F CB 0.906 39.824 39.000 -0.137 0.000 1.291 210 F HN 0.276 nan 8.300 nan 0.000 0.496 211 D N 0.588 121.072 120.400 0.139 0.000 2.549 211 D HA 0.221 4.860 4.640 -0.001 0.000 0.270 211 D C 0.615 176.959 176.300 0.074 0.000 1.181 211 D CA -0.035 54.029 54.000 0.106 0.000 1.070 211 D CB 2.235 43.138 40.800 0.173 0.000 1.154 211 D HN 0.484 nan 8.370 nan 0.000 0.602 212 T N -1.592 112.969 114.554 0.012 0.000 3.041 212 T HA 0.126 4.476 4.350 -0.001 0.000 0.276 212 T C 0.319 174.920 174.700 -0.165 0.000 0.948 212 T CA -0.303 61.742 62.100 -0.091 0.000 0.885 212 T CB 0.267 69.041 68.868 -0.156 0.000 1.175 212 T HN 0.442 nan 8.240 nan 0.000 0.529 213 R N 1.080 121.488 120.500 -0.154 0.000 2.643 213 R HA 0.532 4.872 4.340 -0.001 0.000 0.272 213 R C -0.415 175.632 176.300 -0.422 0.000 0.995 213 R CA -0.872 55.078 56.100 -0.249 0.000 1.032 213 R CB 0.410 30.536 30.300 -0.289 0.000 1.126 213 R HN -0.021 nan 8.270 nan 0.000 0.505 214 N N 1.621 120.157 118.700 -0.274 0.000 2.420 214 N HA 0.006 4.745 4.740 -0.001 0.000 0.262 214 N C -0.243 175.035 175.510 -0.387 0.000 1.144 214 N CA -0.011 52.906 53.050 -0.221 0.000 0.952 214 N CB 0.331 38.605 38.487 -0.355 0.000 1.081 214 N HN 0.558 nan 8.380 nan 0.000 0.480 215 F N 2.331 122.303 119.950 0.037 0.000 2.179 215 F HA 0.174 4.700 4.527 -0.001 0.000 0.292 215 F C 2.208 178.039 175.800 0.051 0.000 1.089 215 F CA 0.532 58.499 58.000 -0.055 0.000 1.295 215 F CB 0.064 38.916 39.000 -0.246 0.000 1.041 215 F HN 0.406 nan 8.300 nan 0.000 0.487 216 R N 0.595 121.136 120.500 0.068 0.000 2.366 216 R HA -0.030 4.309 4.340 -0.001 0.000 0.201 216 R C -0.460 175.803 176.300 -0.062 0.000 1.057 216 R CA 0.032 56.051 56.100 -0.136 0.000 1.086 216 R CB -0.647 29.351 30.300 -0.503 0.000 0.914 216 R HN 0.067 nan 8.270 nan 0.000 0.476 217 L N -0.245 120.980 121.223 0.003 0.000 2.265 217 L HA 0.269 4.608 4.340 -0.001 0.000 0.288 217 L C 1.091 178.001 176.870 0.067 0.000 1.058 217 L CA 0.816 55.651 54.840 -0.007 0.000 0.809 217 L CB 1.404 43.398 42.059 -0.108 0.000 1.179 217 L HN 0.362 nan 8.230 nan 0.000 0.429 218 G N 3.879 112.724 108.800 0.076 0.000 2.259 218 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 218 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 218 G C 0.340 175.318 174.900 0.130 0.000 1.001 218 G CA -0.040 45.110 45.100 0.083 0.000 0.627 218 G HN 0.505 nan 8.290 nan 0.000 0.501 219 F N 3.215 123.157 119.950 -0.013 0.000 2.623 219 F HA 0.446 4.973 4.527 -0.001 0.000 0.383 219 F C 0.307 176.086 175.800 -0.034 0.000 1.077 219 F CA 0.194 58.185 58.000 -0.015 0.000 1.268 219 F CB 0.637 39.615 39.000 -0.037 0.000 1.053 219 F HN 0.109 nan 8.300 nan 0.000 0.571 220 D N 8.152 128.279 120.400 -0.456 0.000 2.278 220 D HA 0.256 4.895 4.640 -0.001 0.000 0.245 220 D C -1.946 173.798 176.300 -0.925 0.000 1.052 220 D CA -1.846 51.849 54.000 -0.508 0.000 0.834 220 D CB 2.370 42.994 40.800 -0.293 0.000 1.194 220 D HN 0.249 nan 8.370 nan 0.000 0.481 221 P HA -0.070 nan 4.420 nan 0.000 0.223 221 P C 1.352 178.471 177.300 -0.301 0.000 1.151 221 P CA 0.652 63.459 63.100 -0.490 0.000 0.787 221 P CB 0.304 31.896 31.700 -0.180 0.000 0.788 222 V N -4.323 115.440 119.914 -0.252 0.000 3.307 222 V HA 0.043 4.162 4.120 -0.001 0.000 0.253 222 V C 1.957 177.958 176.094 -0.155 0.000 1.149 222 V CA 1.202 63.408 62.300 -0.156 0.000 1.112 222 V CB -1.778 29.983 31.823 -0.103 0.000 0.777 222 V HN -0.011 nan 8.190 nan 0.000 0.464 223 T N 0.834 115.260 114.554 -0.213 0.000 2.896 223 T HA 0.215 4.565 4.350 -0.001 0.000 0.263 223 T C 1.748 176.371 174.700 -0.128 0.000 1.050 223 T CA 1.419 63.417 62.100 -0.170 0.000 1.140 223 T CB -0.451 68.302 68.868 -0.191 0.000 0.877 223 T HN 1.177 nan 8.240 nan 0.000 0.457 224 G N 1.196 109.877 108.800 -0.199 0.000 2.155 224 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.257 224 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.257 224 G C -0.059 174.994 174.900 0.257 0.000 0.983 224 G CA 0.242 45.367 45.100 0.043 0.000 0.676 224 G HN 0.529 nan 8.290 nan 0.000 0.528 225 L N -0.939 120.330 121.223 0.078 0.000 2.415 225 L HA 0.580 4.919 4.340 -0.001 0.000 0.256 225 L C 0.339 177.305 176.870 0.161 0.000 1.010 225 L CA -1.496 53.455 54.840 0.186 0.000 0.826 225 L CB 2.162 44.257 42.059 0.060 0.000 1.405 225 L HN -0.126 nan 8.230 nan 0.000 0.410 226 V N 2.481 122.507 119.914 0.187 0.000 2.439 226 V HA 0.018 4.138 4.120 -0.001 0.000 0.271 226 V C 1.174 177.263 176.094 -0.008 0.000 1.040 226 V CA -0.181 62.184 62.300 0.109 0.000 1.002 226 V CB 1.085 32.925 31.823 0.029 0.000 1.000 226 V HN 0.705 nan 8.190 nan 0.000 0.477 227 M N 6.376 125.960 119.600 -0.028 0.000 2.175 227 M HA 0.025 4.504 4.480 -0.001 0.000 0.264 227 M C -0.284 175.975 176.300 -0.069 0.000 1.063 227 M CA 1.314 56.566 55.300 -0.080 0.000 1.119 227 M CB -1.647 30.898 32.600 -0.091 0.000 1.377 227 M HN 0.484 nan 8.290 nan 0.000 0.415 228 P HA 0.327 nan 4.420 nan 0.000 0.254 228 P C 0.697 177.972 177.300 -0.041 0.000 1.620 228 P CA 0.481 63.562 63.100 -0.032 0.000 1.050 228 P CB -0.162 31.532 31.700 -0.010 0.000 1.539 229 G N -0.389 108.368 108.800 -0.071 0.000 2.205 229 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.269 229 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.269 229 G C 0.042 174.874 174.900 -0.113 0.000 0.977 229 G CA 0.337 45.385 45.100 -0.088 0.000 0.652 229 G HN 0.414 nan 8.290 nan 0.000 0.539 230 V N 0.070 119.915 119.914 -0.116 0.000 2.623 230 V HA 0.476 4.596 4.120 -0.001 0.000 0.304 230 V C -0.121 175.917 176.094 -0.094 0.000 1.054 230 V CA -1.515 60.735 62.300 -0.083 0.000 0.882 230 V CB 1.530 33.355 31.823 0.004 0.000 1.002 230 V HN 0.244 nan 8.190 nan 0.000 0.424 231 Y N 1.692 122.049 120.300 0.096 0.000 2.544 231 Y HA 0.099 4.649 4.550 -0.001 0.000 0.330 231 Y C 1.573 177.448 175.900 -0.043 0.000 1.136 231 Y CA -0.042 58.073 58.100 0.025 0.000 1.417 231 Y CB 0.374 38.857 38.460 0.039 0.000 1.229 231 Y HN 0.636 nan 8.280 nan 0.000 0.532 232 T N 3.115 117.723 114.554 0.089 0.000 2.758 232 T HA -0.138 4.211 4.350 -0.001 0.000 0.249 232 T C 0.578 175.298 174.700 0.033 0.000 1.011 232 T CA -0.024 62.106 62.100 0.050 0.000 1.301 232 T CB -0.761 68.133 68.868 0.045 0.000 0.992 232 T HN 0.503 nan 8.240 nan 0.000 0.549 233 N N 3.159 121.880 118.700 0.035 0.000 3.117 233 N HA 0.055 4.794 4.740 -0.001 0.000 0.323 233 N C -0.204 175.300 175.510 -0.010 0.000 1.245 233 N CA -0.016 53.039 53.050 0.009 0.000 1.191 233 N CB 0.122 38.623 38.487 0.024 0.000 1.451 233 N HN 0.578 nan 8.380 nan 0.000 0.555 234 E N 0.158 120.367 120.200 0.016 0.000 2.224 234 E HA 0.540 4.890 4.350 -0.001 0.000 0.265 234 E C -0.972 175.543 176.600 -0.142 0.000 0.878 234 E CA -0.873 55.501 56.400 -0.044 0.000 0.759 234 E CB 1.265 30.988 29.700 0.038 0.000 1.164 234 E HN 0.355 nan 8.360 nan 0.000 0.414 235 A N 3.889 126.508 122.820 -0.335 0.000 2.511 235 A HA 0.249 4.568 4.320 -0.001 0.000 0.242 235 A C -0.481 176.589 177.584 -0.856 0.000 1.069 235 A CA 0.271 52.034 52.037 -0.457 0.000 0.763 235 A CB -0.069 18.648 19.000 -0.471 0.000 1.001 235 A HN 0.690 nan 8.150 nan 0.000 0.498 236 F N 2.513 122.244 119.950 -0.365 0.000 2.879 236 F HA 0.267 4.794 4.527 -0.001 0.000 0.354 236 F C 1.165 176.833 175.800 -0.221 0.000 1.291 236 F CA 0.258 58.097 58.000 -0.268 0.000 1.238 236 F CB -0.212 38.622 39.000 -0.276 0.000 1.005 236 F HN 0.915 nan 8.300 nan 0.000 0.508 237 H N -1.806 117.164 119.070 -0.166 0.000 1.562 237 H HA -0.194 4.362 4.556 -0.001 0.000 0.090 237 H C -1.996 173.307 175.328 -0.043 0.000 0.613 237 H CA 1.284 57.277 56.048 -0.091 0.000 1.889 237 H CB -2.390 27.338 29.762 -0.058 0.000 2.240 237 H HN 0.020 nan 8.280 nan 0.000 0.959 238 P HA 0.158 nan 4.420 nan 0.000 0.279 238 P C -0.928 176.448 177.300 0.127 0.000 1.318 238 P CA 0.142 63.321 63.100 0.133 0.000 0.819 238 P CB -0.064 31.808 31.700 0.286 0.000 0.927 239 D N 3.601 123.988 120.400 -0.021 0.000 2.586 239 D HA -0.055 4.585 4.640 -0.001 0.000 0.234 239 D C 0.790 177.132 176.300 0.070 0.000 1.132 239 D CA 0.430 54.413 54.000 -0.028 0.000 0.860 239 D CB 0.018 40.751 40.800 -0.112 0.000 1.159 239 D HN 0.292 nan 8.370 nan 0.000 0.490 240 I N 1.334 122.017 120.570 0.189 0.000 3.138 240 I HA 0.166 4.335 4.170 -0.001 0.000 0.288 240 I C 0.546 176.818 176.117 0.259 0.000 1.148 240 I CA -0.570 60.939 61.300 0.348 0.000 1.315 240 I CB 0.361 38.577 38.000 0.359 0.000 1.426 240 I HN 0.239 nan 8.210 nan 0.000 0.615 241 I N 4.109 124.850 120.570 0.285 0.000 2.362 241 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 241 I C -0.678 175.506 176.117 0.110 0.000 0.994 241 I CA -0.427 61.001 61.300 0.213 0.000 1.158 241 I CB 1.166 39.291 38.000 0.208 0.000 1.315 241 I HN 0.264 nan 8.210 nan 0.000 0.451 242 L N 7.694 128.894 121.223 -0.038 0.000 2.307 242 L HA 0.732 5.072 4.340 -0.001 0.000 0.284 242 L C -0.805 176.015 176.870 -0.084 0.000 1.023 242 L CA -0.725 54.066 54.840 -0.082 0.000 0.810 242 L CB 1.213 43.137 42.059 -0.225 0.000 1.231 242 L HN 0.473 nan 8.230 nan 0.000 0.423 243 L N 3.280 124.499 121.223 -0.006 0.000 2.513 243 L HA 0.694 5.034 4.340 -0.001 0.000 0.261 243 L C -2.916 173.802 176.870 -0.255 0.000 0.945 243 L CA -1.532 53.252 54.840 -0.093 0.000 0.848 243 L CB 2.542 44.541 42.059 -0.101 0.000 1.334 243 L HN 0.289 nan 8.230 nan 0.000 0.407 244 P HA 0.345 nan 4.420 nan 0.000 0.308 244 P C 0.537 177.212 177.300 -1.042 0.000 1.497 244 P CA -0.233 62.158 63.100 -1.181 0.000 1.101 244 P CB 2.123 33.391 31.700 -0.720 0.000 1.095 245 G N 2.369 110.299 108.800 -1.449 0.000 2.302 245 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.263 245 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.263 245 G C 0.448 174.849 174.900 -0.832 0.000 0.995 245 G CA 0.757 45.396 45.100 -0.769 0.000 0.622 245 G HN 0.782 nan 8.290 nan 0.000 0.538 246 C N -1.957 116.954 119.300 -0.648 0.000 3.462 246 C HA 1.112 5.572 4.460 -0.001 0.000 0.298 246 C C 1.033 175.812 174.990 -0.352 0.000 3.205 246 C CA -0.004 58.680 59.018 -0.558 0.000 1.845 246 C CB 1.284 28.768 27.740 -0.428 0.000 3.397 246 C HN 2.146 nan 8.230 nan 0.000 0.473 247 G N -1.118 107.497 108.800 -0.308 0.000 2.322 247 G HA2 0.605 4.565 3.960 -0.001 0.000 0.295 247 G HA3 0.605 4.565 3.960 -0.001 0.000 0.295 247 G C -1.162 173.759 174.900 0.035 0.000 1.369 247 G CA 0.195 45.230 45.100 -0.108 0.000 0.821 247 G HN 1.994 nan 8.290 nan 0.000 0.536 248 V N -2.466 117.509 119.914 0.102 0.000 3.234 248 V HA 0.974 5.094 4.120 -0.001 0.000 0.317 248 V C -0.859 175.234 176.094 -0.001 0.000 1.147 248 V CA -0.735 61.606 62.300 0.068 0.000 1.037 248 V CB 2.110 33.876 31.823 -0.095 0.000 1.148 248 V HN 1.002 nan 8.190 nan 0.000 0.455 249 D N -0.628 119.588 120.400 -0.308 0.000 2.548 249 D HA 0.412 5.051 4.640 -0.001 0.000 0.214 249 D C -1.139 174.873 176.300 -0.480 0.000 1.345 249 D CA -0.290 53.509 54.000 -0.335 0.000 0.945 249 D CB 1.034 41.636 40.800 -0.330 0.000 1.499 249 D HN 0.441 nan 8.370 nan 0.000 0.579 250 F N 2.261 122.211 119.950 -0.001 0.000 2.850 250 F HA 0.216 4.743 4.527 -0.001 0.000 0.306 250 F C 2.162 178.022 175.800 0.099 0.000 1.162 250 F CA -0.419 57.627 58.000 0.077 0.000 1.327 250 F CB 0.957 39.985 39.000 0.048 0.000 0.953 250 F HN 0.370 nan 8.300 nan 0.000 0.507 251 T N -0.675 113.895 114.554 0.028 0.000 2.929 251 T HA -0.159 4.190 4.350 -0.001 0.000 0.271 251 T C 0.796 175.270 174.700 -0.377 0.000 1.085 251 T CA 1.480 63.480 62.100 -0.167 0.000 1.125 251 T CB -0.262 68.386 68.868 -0.367 0.000 0.874 251 T HN 0.285 nan 8.240 nan 0.000 0.494 252 H N 0.072 119.238 119.070 0.160 0.000 2.716 252 H HA 0.565 5.120 4.556 -0.001 0.000 0.230 252 H C -0.743 174.737 175.328 0.253 0.000 1.401 252 H CA -0.408 55.749 56.048 0.181 0.000 1.168 252 H CB 0.120 29.909 29.762 0.044 0.000 1.935 252 H HN 0.126 nan 8.280 nan 0.000 0.538 253 S N 0.017 115.936 115.700 0.366 0.000 2.556 253 S HA 0.426 4.895 4.470 -0.001 0.000 0.271 253 S C 0.564 175.324 174.600 0.267 0.000 1.135 253 S CA -0.632 57.791 58.200 0.371 0.000 0.858 253 S CB 1.825 65.306 63.200 0.469 0.000 1.114 253 S HN 0.458 nan 8.310 nan 0.000 0.468 254 R N 2.102 122.702 120.500 0.166 0.000 2.362 254 R HA 0.341 4.680 4.340 -0.001 0.000 0.227 254 R C 1.276 177.543 176.300 -0.056 0.000 0.905 254 R CA 0.087 56.206 56.100 0.032 0.000 1.067 254 R CB -0.085 30.199 30.300 -0.027 0.000 1.078 254 R HN 0.598 nan 8.270 nan 0.000 0.516 255 L N 0.467 121.669 121.223 -0.035 0.000 2.265 255 L HA -0.173 4.167 4.340 -0.001 0.000 0.215 255 L C 2.391 178.914 176.870 -0.577 0.000 1.117 255 L CA 1.345 56.061 54.840 -0.206 0.000 0.782 255 L CB -0.312 41.705 42.059 -0.069 0.000 0.914 255 L HN 0.232 nan 8.230 nan 0.000 0.441 256 S N -0.582 114.661 115.700 -0.763 0.000 2.419 256 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 256 S C 1.757 176.086 174.600 -0.452 0.000 1.016 256 S CA 1.323 58.945 58.200 -0.964 0.000 0.974 256 S CB -0.403 62.537 63.200 -0.433 0.000 0.786 256 S HN 0.498 nan 8.310 nan 0.000 0.492 257 N N 0.912 119.443 118.700 -0.281 0.000 2.216 257 N HA 0.013 4.753 4.740 -0.001 0.000 0.183 257 N C 1.748 177.127 175.510 -0.219 0.000 1.017 257 N CA 0.940 53.870 53.050 -0.199 0.000 0.861 257 N CB -0.302 38.101 38.487 -0.141 0.000 0.986 257 N HN 0.315 nan 8.380 nan 0.000 0.428 258 L N 1.793 122.863 121.223 -0.255 0.000 2.046 258 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 258 L C 2.060 178.764 176.870 -0.277 0.000 1.077 258 L CA 1.239 55.937 54.840 -0.237 0.000 0.747 258 L CB -0.905 41.008 42.059 -0.242 0.000 0.896 258 L HN 0.201 nan 8.230 nan 0.000 0.432 259 L N -0.324 120.660 121.223 -0.399 0.000 2.201 259 L HA -0.045 4.295 4.340 -0.001 0.000 0.212 259 L C 1.370 178.048 176.870 -0.321 0.000 1.105 259 L CA 0.863 55.452 54.840 -0.418 0.000 0.775 259 L CB -0.643 41.045 42.059 -0.618 0.000 0.913 259 L HN 0.576 nan 8.230 nan 0.000 0.440 260 G N 1.122 109.756 108.800 -0.276 0.000 2.212 260 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.255 260 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.255 260 G C -0.151 174.619 174.900 -0.217 0.000 1.062 260 G CA -0.129 44.863 45.100 -0.180 0.000 0.815 260 G HN 0.302 nan 8.290 nan 0.000 0.497 261 I N -0.056 120.333 120.570 -0.302 0.000 2.436 261 I HA 0.641 4.810 4.170 -0.001 0.000 0.289 261 I C 0.251 176.421 176.117 0.088 0.000 1.010 261 I CA -0.979 60.159 61.300 -0.270 0.000 1.098 261 I CB 2.020 39.596 38.000 -0.706 0.000 1.266 261 I HN 0.206 nan 8.210 nan 0.000 0.434 262 R N 5.897 126.493 120.500 0.159 0.000 2.604 262 R HA 0.405 4.744 4.340 -0.001 0.000 0.281 262 R C -1.261 174.997 176.300 -0.069 0.000 1.020 262 R CA -0.873 55.230 56.100 0.004 0.000 0.899 262 R CB 2.124 32.390 30.300 -0.056 0.000 1.205 262 R HN 0.566 nan 8.270 nan 0.000 0.450 263 K N 2.838 122.958 120.400 -0.466 0.000 2.484 263 K HA -0.002 4.318 4.320 -0.001 0.000 0.280 263 K C 1.178 177.662 176.600 -0.193 0.000 1.013 263 K CA 0.250 56.330 56.287 -0.345 0.000 1.029 263 K CB 0.741 32.927 32.500 -0.524 0.000 0.902 263 K HN 0.459 nan 8.250 nan 0.000 0.481 264 R N 2.046 122.466 120.500 -0.132 0.000 2.189 264 R HA -0.134 4.205 4.340 -0.001 0.000 0.223 264 R C 0.109 176.354 176.300 -0.091 0.000 1.092 264 R CA 1.254 57.309 56.100 -0.075 0.000 0.989 264 R CB 0.239 30.520 30.300 -0.032 0.000 0.876 264 R HN 0.618 nan 8.270 nan 0.000 0.457 265 Q N -0.030 119.683 119.800 -0.144 0.000 2.700 265 Q HA 0.292 4.631 4.340 -0.001 0.000 0.249 265 Q C -2.365 173.573 176.000 -0.103 0.000 1.033 265 Q CA -1.816 53.934 55.803 -0.088 0.000 0.804 265 Q CB 1.697 30.383 28.738 -0.088 0.000 1.164 265 Q HN -0.030 nan 8.270 nan 0.000 0.500 266 P HA 0.089 nan 4.420 nan 0.000 0.261 266 P C -0.175 176.910 177.300 -0.359 0.000 1.352 266 P CA 0.009 62.949 63.100 -0.268 0.000 0.891 266 P CB 0.028 31.535 31.700 -0.320 0.000 1.383 267 F N -0.186 119.711 119.950 -0.088 0.000 2.743 267 F HA 0.169 4.695 4.527 -0.001 0.000 0.297 267 F C 1.465 177.241 175.800 -0.040 0.000 1.131 267 F CA 0.147 58.114 58.000 -0.054 0.000 1.426 267 F CB -0.149 38.827 39.000 -0.041 0.000 1.116 267 F HN -0.097 nan 8.300 nan 0.000 0.583 268 Q N 2.155 121.980 119.800 0.042 0.000 2.359 268 Q HA -0.028 4.311 4.340 -0.001 0.000 0.249 268 Q C 0.100 176.106 176.000 0.010 0.000 1.181 268 Q CA 0.050 55.870 55.803 0.028 0.000 0.897 268 Q CB -0.083 28.648 28.738 -0.012 0.000 1.424 268 Q HN 0.222 nan 8.270 nan 0.000 0.478 269 E N 3.172 123.395 120.200 0.039 0.000 2.491 269 E HA 0.189 4.539 4.350 -0.001 0.000 0.250 269 E C -0.546 176.090 176.600 0.060 0.000 1.061 269 E CA 0.759 57.187 56.400 0.046 0.000 0.942 269 E CB -0.129 29.615 29.700 0.073 0.000 0.957 269 E HN 0.844 nan 8.360 nan 0.000 0.480 270 G N 4.759 113.596 108.800 0.062 0.000 2.491 270 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.508 270 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.508 270 G C -1.241 173.793 174.900 0.223 0.000 1.143 270 G CA -0.719 44.438 45.100 0.095 0.000 1.277 270 G HN 0.396 nan 8.290 nan 0.000 0.599 271 F N 4.314 124.304 119.950 0.067 0.000 2.291 271 F HA 0.739 5.265 4.527 -0.001 0.000 0.368 271 F C 0.341 176.219 175.800 0.130 0.000 1.085 271 F CA -1.739 56.355 58.000 0.156 0.000 1.165 271 F CB 0.756 39.854 39.000 0.163 0.000 1.429 271 F HN 0.535 nan 8.300 nan 0.000 0.503 272 R N 7.949 128.629 120.500 0.300 0.000 2.476 272 R HA 0.634 4.973 4.340 -0.001 0.000 0.305 272 R C -1.580 174.758 176.300 0.063 0.000 0.965 272 R CA -0.652 55.490 56.100 0.069 0.000 0.867 272 R CB 1.194 31.498 30.300 0.007 0.000 1.176 272 R HN 0.661 nan 8.270 nan 0.000 0.447 273 I N 0.716 121.287 120.570 0.001 0.000 2.433 273 I HA 0.545 4.715 4.170 -0.001 0.000 0.292 273 I C -0.705 175.434 176.117 0.038 0.000 1.001 273 I CA -0.712 60.584 61.300 -0.007 0.000 1.119 273 I CB 2.172 40.188 38.000 0.027 0.000 1.289 273 I HN 0.461 nan 8.210 nan 0.000 0.438 274 T N 2.606 117.165 114.554 0.008 0.000 2.907 274 T HA 0.294 4.644 4.350 -0.001 0.000 0.290 274 T C 0.337 175.066 174.700 0.050 0.000 1.066 274 T CA -0.245 61.871 62.100 0.026 0.000 1.012 274 T CB 1.319 70.204 68.868 0.028 0.000 1.184 274 T HN 0.596 nan 8.240 nan 0.000 0.522 275 Y N 1.470 121.701 120.300 -0.114 0.000 2.207 275 Y HA -0.124 4.426 4.550 -0.001 0.000 0.287 275 Y C 1.827 177.672 175.900 -0.091 0.000 1.156 275 Y CA 2.210 60.246 58.100 -0.107 0.000 1.182 275 Y CB -0.268 38.101 38.460 -0.152 0.000 0.979 275 Y HN 0.690 nan 8.280 nan 0.000 0.521 276 D N -0.204 120.171 120.400 -0.041 0.000 2.178 276 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 276 D C 1.682 177.896 176.300 -0.144 0.000 0.980 276 D CA 1.626 55.548 54.000 -0.131 0.000 0.842 276 D CB -0.193 40.562 40.800 -0.075 0.000 0.948 276 D HN 0.461 nan 8.370 nan 0.000 0.472 277 D N -0.500 119.823 120.400 -0.129 0.000 2.249 277 D HA -0.015 4.625 4.640 -0.001 0.000 0.205 277 D C 1.406 177.651 176.300 -0.093 0.000 0.962 277 D CA 0.227 54.128 54.000 -0.165 0.000 0.860 277 D CB 0.268 40.899 40.800 -0.280 0.000 0.955 277 D HN 0.171 nan 8.370 nan 0.000 0.505 278 L N 1.378 122.567 121.223 -0.058 0.000 2.645 278 L HA 0.046 4.385 4.340 -0.001 0.000 0.235 278 L C 0.878 177.696 176.870 -0.086 0.000 1.150 278 L CA 0.254 55.085 54.840 -0.015 0.000 0.911 278 L CB -0.395 41.704 42.059 0.066 0.000 1.077 278 L HN -0.077 nan 8.230 nan 0.000 0.438 279 E N 0.113 120.233 120.200 -0.133 0.000 2.480 279 E HA 0.175 4.525 4.350 -0.001 0.000 0.258 279 E C 1.168 177.699 176.600 -0.115 0.000 0.984 279 E CA 0.907 57.215 56.400 -0.153 0.000 0.930 279 E CB 0.198 29.813 29.700 -0.143 0.000 0.936 279 E HN 0.378 nan 8.360 nan 0.000 0.466 280 G N 2.866 111.589 108.800 -0.128 0.000 2.253 280 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.209 280 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.209 280 G C 0.734 175.535 174.900 -0.164 0.000 0.997 280 G CA 0.247 45.271 45.100 -0.127 0.000 0.640 280 G HN 0.783 nan 8.290 nan 0.000 0.496 281 G N 0.530 109.244 108.800 -0.143 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 0.686 175.473 174.900 -0.189 0.000 1.310 281 G CA 1.055 46.081 45.100 -0.122 0.000 0.849 281 G HN 1.192 nan 8.290 nan 0.000 0.568 282 N N 0.372 118.986 118.700 -0.144 0.000 2.608 282 N HA -0.146 4.594 4.740 -0.001 0.000 0.273 282 N C 0.330 175.724 175.510 -0.193 0.000 1.133 282 N CA 0.844 53.801 53.050 -0.155 0.000 0.726 282 N CB -1.300 37.029 38.487 -0.262 0.000 0.890 282 N HN 0.746 nan 8.380 nan 0.000 0.548 283 I N -0.464 120.035 120.570 -0.119 0.000 3.015 283 I HA 0.066 4.235 4.170 -0.001 0.000 0.309 283 I C -1.600 174.550 176.117 0.056 0.000 1.229 283 I CA -0.711 60.532 61.300 -0.097 0.000 1.430 283 I CB 0.023 37.805 38.000 -0.363 0.000 1.347 283 I HN 0.184 nan 8.210 nan 0.000 0.544 284 P HA 0.132 nan 4.420 nan 0.000 0.270 284 P C -0.278 177.302 177.300 0.465 0.000 1.223 284 P CA -0.193 63.082 63.100 0.292 0.000 0.785 284 P CB 0.551 32.391 31.700 0.234 0.000 0.923 285 A N 2.566 125.653 122.820 0.444 0.000 2.366 285 A HA 0.250 4.570 4.320 -0.001 0.000 0.249 285 A C 1.162 178.929 177.584 0.305 0.000 1.084 285 A CA -0.450 51.832 52.037 0.408 0.000 0.794 285 A CB -0.463 18.716 19.000 0.298 0.000 1.034 285 A HN 0.567 nan 8.150 nan 0.000 0.491 286 L N -0.447 120.911 121.223 0.225 0.000 2.483 286 L HA 0.380 4.719 4.340 -0.001 0.000 0.159 286 L C 0.083 176.952 176.870 -0.002 0.000 1.273 286 L CA 0.260 55.097 54.840 -0.005 0.000 2.526 286 L CB -0.106 41.927 42.059 -0.044 0.000 2.598 286 L HN 0.695 nan 8.230 nan 0.000 0.766 287 L N -0.472 120.724 121.223 -0.045 0.000 2.847 287 L HA 0.191 4.530 4.340 -0.001 0.000 0.261 287 L C -1.098 175.746 176.870 -0.044 0.000 0.926 287 L CA -0.460 54.355 54.840 -0.042 0.000 1.010 287 L CB 1.481 43.503 42.059 -0.062 0.000 1.538 287 L HN 0.308 nan 8.230 nan 0.000 0.465 288 D N 3.834 124.215 120.400 -0.033 0.000 2.383 288 D HA 0.032 4.671 4.640 -0.001 0.000 0.275 288 D C 1.345 177.655 176.300 0.017 0.000 1.344 288 D CA 0.307 54.295 54.000 -0.019 0.000 0.984 288 D CB 1.241 42.034 40.800 -0.012 0.000 1.104 288 D HN 0.470 nan 8.370 nan 0.000 0.524 289 V N 4.194 124.115 119.914 0.011 0.000 2.250 289 V HA -0.289 3.831 4.120 -0.001 0.000 0.250 289 V C 1.932 178.070 176.094 0.073 0.000 1.060 289 V CA 1.708 64.032 62.300 0.040 0.000 1.030 289 V CB -0.288 31.549 31.823 0.024 0.000 0.643 289 V HN 0.549 nan 8.190 nan 0.000 0.445 290 D N 0.553 120.978 120.400 0.042 0.000 2.224 290 D HA 0.010 4.649 4.640 -0.001 0.000 0.205 290 D C 1.655 177.977 176.300 0.037 0.000 0.965 290 D CA 1.382 55.401 54.000 0.033 0.000 0.852 290 D CB -0.090 40.718 40.800 0.013 0.000 0.947 290 D HN 0.515 nan 8.370 nan 0.000 0.494 291 A N -0.487 122.363 122.820 0.050 0.000 2.648 291 A HA 0.144 4.464 4.320 -0.001 0.000 0.269 291 A C 0.583 178.244 177.584 0.129 0.000 1.392 291 A CA -0.041 52.029 52.037 0.056 0.000 1.019 291 A CB -0.492 18.529 19.000 0.035 0.000 1.009 291 A HN 0.323 nan 8.150 nan 0.000 0.565 292 Y N -2.397 117.894 120.300 -0.016 0.000 3.215 292 Y HA 0.053 4.603 4.550 -0.001 0.000 0.206 292 Y C 1.777 177.669 175.900 -0.013 0.000 1.054 292 Y CA 0.766 58.857 58.100 -0.015 0.000 1.550 292 Y CB -0.075 38.375 38.460 -0.017 0.000 1.434 292 Y HN 0.241 nan 8.280 nan 0.000 0.391 293 Q N 0.981 120.811 119.800 0.051 0.000 2.083 293 Q HA 0.016 4.355 4.340 -0.001 0.000 0.198 293 Q C 1.565 177.529 176.000 -0.060 0.000 0.969 293 Q CA 1.540 57.335 55.803 -0.013 0.000 0.838 293 Q CB 0.057 28.853 28.738 0.096 0.000 0.900 293 Q HN 0.546 nan 8.270 nan 0.000 0.436 294 A N 0.204 123.006 122.820 -0.030 0.000 2.251 294 A HA 0.061 4.380 4.320 -0.001 0.000 0.209 294 A C 1.147 178.699 177.584 -0.053 0.000 1.187 294 A CA 0.327 52.343 52.037 -0.035 0.000 0.823 294 A CB 0.022 19.014 19.000 -0.013 0.000 0.846 294 A HN 0.182 nan 8.150 nan 0.000 0.486 295 S N 0.404 116.052 115.700 -0.086 0.000 3.940 295 S HA 0.555 5.025 4.470 -0.001 0.000 0.210 295 S C -0.319 174.216 174.600 -0.110 0.000 1.419 295 S CA -0.392 57.756 58.200 -0.087 0.000 0.912 295 S CB -0.932 62.220 63.200 -0.081 0.000 1.489 295 S HN 0.447 nan 8.310 nan 0.000 0.469 313 K N 0.571 120.983 120.400 0.020 0.000 2.397 313 K HA 0.628 4.948 4.320 -0.001 0.000 0.253 313 K C -2.001 174.646 176.600 0.079 0.000 0.932 313 K CA -1.192 55.130 56.287 0.058 0.000 0.795 313 K CB 1.787 34.357 32.500 0.116 0.000 1.159 313 K HN -0.234 nan 8.250 nan 0.000 0.424 314 P HA 0.028 nan 4.420 nan 0.000 0.259 314 P C 0.939 178.319 177.300 0.132 0.000 1.530 314 P CA -0.216 62.942 63.100 0.097 0.000 1.022 314 P CB 0.054 31.797 31.700 0.071 0.000 1.514 315 V N 0.042 120.056 119.914 0.168 0.000 2.252 315 V HA -0.309 3.811 4.120 -0.001 0.000 0.255 315 V C 1.956 178.043 176.094 -0.012 0.000 1.071 315 V CA 2.112 64.441 62.300 0.049 0.000 1.050 315 V CB -2.082 29.717 31.823 -0.039 0.000 0.654 315 V HN 0.252 nan 8.190 nan 0.000 0.448 316 I N -0.430 120.141 120.570 0.000 0.000 3.443 316 I HA 0.219 4.388 4.170 -0.001 0.000 0.312 316 I C 0.752 176.867 176.117 -0.005 0.000 1.155 316 I CA 0.343 61.635 61.300 -0.013 0.000 1.210 316 I CB -0.926 37.065 38.000 -0.015 0.000 0.999 316 I HN 0.175 nan 8.210 nan 0.000 0.537 317 K N 3.347 123.748 120.400 0.001 0.000 2.334 317 K HA 0.497 4.817 4.320 -0.001 0.000 0.265 317 K C -2.690 173.906 176.600 -0.006 0.000 1.039 317 K CA -2.252 54.036 56.287 0.001 0.000 0.920 317 K CB 1.003 33.510 32.500 0.011 0.000 1.160 317 K HN -0.060 nan 8.250 nan 0.000 0.451 318 P HA 0.030 nan 4.420 nan 0.000 0.272 318 P C -0.647 176.627 177.300 -0.043 0.000 1.223 318 P CA -0.495 62.606 63.100 0.001 0.000 0.784 318 P CB 0.566 32.284 31.700 0.029 0.000 0.923 319 L N 2.136 123.305 121.223 -0.091 0.000 2.391 319 L HA 0.074 4.413 4.340 -0.001 0.000 0.249 319 L C 1.733 178.417 176.870 -0.310 0.000 1.308 319 L CA 0.395 55.117 54.840 -0.197 0.000 1.209 319 L CB -1.272 40.639 42.059 -0.247 0.000 1.401 319 L HN 0.420 nan 8.230 nan 0.000 0.416 320 T N 0.868 115.327 114.554 -0.159 0.000 2.684 320 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 320 T C 0.839 175.454 174.700 -0.141 0.000 1.032 320 T CA 2.083 64.119 62.100 -0.107 0.000 1.155 320 T CB 0.049 68.891 68.868 -0.044 0.000 0.857 320 T HN 0.706 nan 8.240 nan 0.000 0.457 321 E N -0.667 119.421 120.200 -0.186 0.000 2.428 321 E HA 0.522 4.871 4.350 -0.001 0.000 0.259 321 E C -1.369 175.104 176.600 -0.211 0.000 0.930 321 E CA -0.951 55.369 56.400 -0.134 0.000 0.823 321 E CB 1.306 30.974 29.700 -0.053 0.000 1.403 321 E HN 0.057 nan 8.360 nan 0.000 0.415 322 D N -0.451 119.905 120.400 -0.074 0.000 2.756 322 D HA 0.130 4.769 4.640 -0.001 0.000 0.226 322 D C 0.439 176.749 176.300 0.016 0.000 1.186 322 D CA -0.135 53.844 54.000 -0.035 0.000 0.845 322 D CB 2.032 42.872 40.800 0.067 0.000 1.610 322 D HN 0.411 nan 8.370 nan 0.000 0.465 323 S N 3.023 118.732 115.700 0.015 0.000 2.396 323 S HA -0.355 4.114 4.470 -0.001 0.000 0.476 323 S C 0.749 175.368 174.600 0.031 0.000 1.048 323 S CA 2.158 60.374 58.200 0.026 0.000 2.784 323 S CB -0.545 62.679 63.200 0.039 0.000 2.036 323 S HN 0.606 nan 8.310 nan 0.000 0.520 324 K N 1.683 122.112 120.400 0.048 0.000 3.226 324 K HA 0.221 4.540 4.320 -0.001 0.000 0.268 324 K C 0.088 176.718 176.600 0.049 0.000 1.217 324 K CA 0.048 56.366 56.287 0.052 0.000 1.242 324 K CB -0.089 32.452 32.500 0.068 0.000 1.389 324 K HN 0.551 nan 8.250 nan 0.000 0.406 325 K N 2.172 122.593 120.400 0.034 0.000 3.974 325 K HA -0.215 4.105 4.320 -0.001 0.000 0.280 325 K C -1.341 175.280 176.600 0.034 0.000 0.949 325 K CA 0.562 56.864 56.287 0.026 0.000 0.817 325 K CB -0.510 32.004 32.500 0.022 0.000 1.535 325 K HN 0.436 nan 8.250 nan 0.000 0.444 326 R N 1.289 121.818 120.500 0.047 0.000 2.388 326 R HA 0.198 4.538 4.340 -0.001 0.000 0.314 326 R C 0.003 176.377 176.300 0.123 0.000 0.959 326 R CA -0.491 55.648 56.100 0.065 0.000 0.851 326 R CB 1.723 32.062 30.300 0.065 0.000 1.168 326 R HN 0.342 nan 8.270 nan 0.000 0.472 327 S N 2.302 118.061 115.700 0.099 0.000 2.572 327 S HA 0.025 4.495 4.470 -0.001 0.000 0.279 327 S C 0.275 175.055 174.600 0.300 0.000 1.341 327 S CA -0.226 58.052 58.200 0.129 0.000 1.043 327 S CB 0.365 63.601 63.200 0.060 0.000 0.887 327 S HN 0.743 nan 8.310 nan 0.000 0.516 328 Y N 1.835 122.174 120.300 0.064 0.000 2.468 328 Y HA 0.181 4.730 4.550 -0.001 0.000 0.268 328 Y C 0.642 176.575 175.900 0.055 0.000 1.177 328 Y CA -0.615 57.565 58.100 0.134 0.000 1.265 328 Y CB -0.026 38.526 38.460 0.152 0.000 1.103 328 Y HN 0.770 nan 8.280 nan 0.000 0.522 329 N N 1.000 119.773 118.700 0.121 0.000 2.714 329 N HA -0.221 4.518 4.740 -0.001 0.000 0.252 329 N C -0.801 174.725 175.510 0.025 0.000 1.014 329 N CA 0.631 53.669 53.050 -0.019 0.000 0.735 329 N CB -1.792 36.560 38.487 -0.224 0.000 0.924 329 N HN 0.394 nan 8.380 nan 0.000 0.540 330 L N 0.734 122.014 121.223 0.096 0.000 2.456 330 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 330 L C 2.427 179.333 176.870 0.061 0.000 1.189 330 L CA -0.619 54.286 54.840 0.107 0.000 0.846 330 L CB 0.262 42.385 42.059 0.106 0.000 1.111 330 L HN 0.052 nan 8.230 nan 0.000 0.475 331 I N -0.120 120.492 120.570 0.071 0.000 2.113 331 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 331 I C 1.175 177.305 176.117 0.023 0.000 1.064 331 I CA 1.640 62.970 61.300 0.050 0.000 1.320 331 I CB -0.777 37.260 38.000 0.062 0.000 1.028 331 I HN 0.680 nan 8.210 nan 0.000 0.406 332 S N -1.014 114.693 115.700 0.012 0.000 2.705 332 S HA 0.375 4.845 4.470 -0.001 0.000 0.280 332 S C 0.744 175.343 174.600 -0.000 0.000 1.174 332 S CA -0.675 57.525 58.200 0.000 0.000 0.823 332 S CB 1.503 64.696 63.200 -0.013 0.000 1.162 332 S HN 0.134 nan 8.310 nan 0.000 0.487 333 N N 1.462 120.159 118.700 -0.005 0.000 2.381 333 N HA -0.068 4.672 4.740 -0.001 0.000 0.182 333 N C 0.814 176.314 175.510 -0.017 0.000 1.025 333 N CA 0.816 53.862 53.050 -0.006 0.000 0.888 333 N CB -0.161 38.322 38.487 -0.006 0.000 0.965 333 N HN 0.539 nan 8.380 nan 0.000 0.438 334 D N 0.878 121.261 120.400 -0.027 0.000 2.117 334 D HA -0.087 4.552 4.640 -0.001 0.000 0.197 334 D C 0.803 177.059 176.300 -0.074 0.000 0.987 334 D CA 0.569 54.541 54.000 -0.046 0.000 0.829 334 D CB 0.046 40.815 40.800 -0.050 0.000 0.961 334 D HN 0.122 nan 8.370 nan 0.000 0.460 335 S N 0.101 115.753 115.700 -0.081 0.000 2.549 335 S HA 0.028 4.498 4.470 -0.001 0.000 0.283 335 S C 1.192 175.726 174.600 -0.111 0.000 1.320 335 S CA 0.030 58.142 58.200 -0.147 0.000 1.058 335 S CB 1.253 64.391 63.200 -0.104 0.000 0.882 335 S HN 0.207 nan 8.310 nan 0.000 0.498 336 T N 2.430 116.845 114.554 -0.231 0.000 3.086 336 T HA 0.329 4.678 4.350 -0.001 0.000 0.250 336 T C 0.129 174.949 174.700 0.200 0.000 1.074 336 T CA -0.339 61.732 62.100 -0.049 0.000 0.988 336 T CB -0.719 68.123 68.868 -0.043 0.000 0.988 336 T HN 0.545 nan 8.240 nan 0.000 0.530 337 F N 1.690 121.710 119.950 0.116 0.000 2.575 337 F HA 0.639 5.166 4.527 -0.001 0.000 0.330 337 F C 0.801 176.675 175.800 0.124 0.000 1.056 337 F CA -1.625 56.445 58.000 0.118 0.000 0.964 337 F CB 1.447 40.490 39.000 0.073 0.000 1.258 337 F HN -0.067 nan 8.300 nan 0.000 0.484 338 T N -2.322 112.442 114.554 0.349 0.000 2.944 338 T HA 0.215 4.565 4.350 -0.001 0.000 0.284 338 T C 0.272 175.076 174.700 0.174 0.000 1.010 338 T CA -0.727 61.521 62.100 0.246 0.000 1.025 338 T CB 1.721 70.755 68.868 0.277 0.000 1.079 338 T HN 0.715 nan 8.240 nan 0.000 0.516 339 Q N -0.351 119.491 119.800 0.069 0.000 2.472 339 Q HA 0.058 4.397 4.340 -0.001 0.000 0.208 339 Q C -0.517 175.495 176.000 0.020 0.000 0.958 339 Q CA 0.384 56.216 55.803 0.049 0.000 0.932 339 Q CB -0.127 28.580 28.738 -0.051 0.000 1.007 339 Q HN 0.670 nan 8.270 nan 0.000 0.508 340 Y N 0.717 121.006 120.300 -0.018 0.000 2.496 340 Y HA 0.126 4.675 4.550 -0.001 0.000 0.334 340 Y C 0.481 176.331 175.900 -0.083 0.000 1.080 340 Y CA -0.293 57.738 58.100 -0.115 0.000 1.355 340 Y CB 0.467 38.765 38.460 -0.270 0.000 1.193 340 Y HN -0.114 nan 8.280 nan 0.000 0.523 341 R N 1.825 122.423 120.500 0.164 0.000 2.460 341 R HA 0.442 4.782 4.340 -0.001 0.000 0.303 341 R C -0.914 175.413 176.300 0.044 0.000 0.968 341 R CA -0.508 55.654 56.100 0.104 0.000 0.889 341 R CB 1.494 31.922 30.300 0.213 0.000 1.123 341 R HN 0.572 nan 8.270 nan 0.000 0.455 342 S N 3.141 118.858 115.700 0.028 0.000 2.478 342 S HA 0.136 4.606 4.470 -0.001 0.000 0.312 342 S C 0.364 175.081 174.600 0.195 0.000 1.094 342 S CA -0.828 57.435 58.200 0.105 0.000 1.081 342 S CB 0.529 63.793 63.200 0.108 0.000 1.007 342 S HN 0.810 nan 8.310 nan 0.000 0.475 343 W N 5.419 126.797 121.300 0.129 0.000 2.338 343 W HA -0.208 4.452 4.660 -0.001 0.000 0.304 343 W C 1.541 178.205 176.519 0.242 0.000 1.212 343 W CA 1.788 59.235 57.345 0.169 0.000 1.264 343 W CB -0.462 29.098 29.460 0.167 0.000 1.142 343 W HN 0.966 nan 8.180 nan 0.000 0.512 344 Y N 0.618 120.976 120.300 0.097 0.000 2.224 344 Y HA -0.235 4.314 4.550 -0.001 0.000 0.289 344 Y C 2.189 177.983 175.900 -0.176 0.000 1.146 344 Y CA 2.458 60.483 58.100 -0.124 0.000 1.182 344 Y CB -0.533 38.029 38.460 0.170 0.000 0.983 344 Y HN -0.054 nan 8.280 nan 0.000 0.524 345 L N -0.837 120.428 121.223 0.071 0.000 2.156 345 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 345 L C 2.711 179.506 176.870 -0.124 0.000 1.095 345 L CA 0.868 55.724 54.840 0.027 0.000 0.770 345 L CB -0.893 41.235 42.059 0.114 0.000 0.914 345 L HN 0.285 nan 8.230 nan 0.000 0.439 346 A N -0.615 122.107 122.820 -0.163 0.000 1.897 346 A HA -0.254 4.066 4.320 -0.001 0.000 0.215 346 A C 2.167 179.558 177.584 -0.322 0.000 1.181 346 A CA 1.177 53.095 52.037 -0.198 0.000 0.620 346 A CB -0.784 18.136 19.000 -0.135 0.000 0.821 346 A HN 0.408 nan 8.150 nan 0.000 0.443 347 Y N 0.989 120.938 120.300 -0.584 0.000 2.293 347 Y HA -0.132 4.418 4.550 -0.001 0.000 0.291 347 Y C 2.156 177.744 175.900 -0.519 0.000 1.137 347 Y CA 1.986 59.716 58.100 -0.617 0.000 1.202 347 Y CB 0.092 37.931 38.460 -1.035 0.000 0.990 347 Y HN 0.367 nan 8.280 nan 0.000 0.537 348 N N -2.208 116.138 118.700 -0.589 0.000 2.508 348 N HA -0.041 4.699 4.740 -0.001 0.000 0.186 348 N C 0.883 176.005 175.510 -0.647 0.000 1.034 348 N CA 1.008 53.618 53.050 -0.733 0.000 0.885 348 N CB -0.239 37.575 38.487 -1.122 0.000 1.135 348 N HN 0.380 nan 8.380 nan 0.000 0.435 349 Y N 0.937 121.078 120.300 -0.265 0.000 2.442 349 Y HA 0.350 4.900 4.550 -0.001 0.000 0.250 349 Y C 1.745 177.530 175.900 -0.191 0.000 1.113 349 Y CA -0.555 57.419 58.100 -0.210 0.000 1.273 349 Y CB 0.440 38.774 38.460 -0.211 0.000 1.138 349 Y HN -0.077 nan 8.280 nan 0.000 0.522 350 G N -0.038 108.710 108.800 -0.088 0.000 2.588 350 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.278 350 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.278 350 G C -0.724 174.114 174.900 -0.103 0.000 1.307 350 G CA -0.439 44.600 45.100 -0.101 0.000 1.016 350 G HN 0.066 nan 8.290 nan 0.000 0.503 351 D N 0.627 120.977 120.400 -0.083 0.000 2.382 351 D HA 0.078 4.717 4.640 -0.001 0.000 0.259 351 D C -0.957 175.282 176.300 -0.101 0.000 1.224 351 D CA -1.188 52.769 54.000 -0.071 0.000 0.894 351 D CB 1.648 42.422 40.800 -0.043 0.000 1.127 351 D HN 0.028 nan 8.370 nan 0.000 0.487 352 P HA -0.111 nan 4.420 nan 0.000 0.228 352 P C 0.664 177.900 177.300 -0.105 0.000 1.151 352 P CA 1.012 64.018 63.100 -0.156 0.000 0.770 352 P CB 0.508 32.123 31.700 -0.141 0.000 0.786 353 Q N -1.700 118.064 119.800 -0.061 0.000 2.391 353 Q HA 0.087 4.427 4.340 -0.001 0.000 0.243 353 Q C 1.683 177.682 176.000 -0.001 0.000 0.874 353 Q CA 0.757 56.542 55.803 -0.030 0.000 0.950 353 Q CB 0.239 28.963 28.738 -0.023 0.000 1.103 353 Q HN 0.161 nan 8.270 nan 0.000 0.544 354 T N -0.047 114.504 114.554 -0.004 0.000 2.976 354 T HA 0.103 4.452 4.350 -0.001 0.000 0.257 354 T C 0.738 175.465 174.700 0.044 0.000 1.051 354 T CA 0.910 63.021 62.100 0.018 0.000 1.141 354 T CB 0.192 69.061 68.868 0.001 0.000 0.881 354 T HN 0.307 nan 8.240 nan 0.000 0.461 355 G N 0.327 109.140 108.800 0.022 0.000 3.075 355 G HA2 0.483 4.442 3.960 -0.001 0.000 0.253 355 G HA3 0.483 4.442 3.960 -0.001 0.000 0.253 355 G C 0.514 175.469 174.900 0.092 0.000 1.353 355 G CA -0.676 44.451 45.100 0.045 0.000 1.051 355 G HN -0.005 nan 8.290 nan 0.000 0.553 356 I N 0.224 120.862 120.570 0.114 0.000 2.561 356 I HA -0.171 3.998 4.170 -0.001 0.000 0.263 356 I C 2.594 178.836 176.117 0.209 0.000 1.171 356 I CA 1.068 62.519 61.300 0.252 0.000 1.430 356 I CB -0.657 37.443 38.000 0.166 0.000 1.105 356 I HN 0.563 nan 8.210 nan 0.000 0.453 357 R N -0.459 119.960 120.500 -0.136 0.000 2.148 357 R HA -0.121 4.219 4.340 -0.001 0.000 0.227 357 R C 2.411 178.651 176.300 -0.099 0.000 1.103 357 R CA 1.461 57.279 56.100 -0.469 0.000 0.983 357 R CB 0.009 29.852 30.300 -0.761 0.000 0.874 357 R HN 0.225 nan 8.270 nan 0.000 0.451 358 S N -0.469 115.241 115.700 0.016 0.000 2.406 358 S HA -0.073 4.396 4.470 -0.001 0.000 0.224 358 S C 1.330 175.964 174.600 0.057 0.000 1.030 358 S CA 0.261 58.485 58.200 0.039 0.000 0.958 358 S CB -0.214 63.012 63.200 0.044 0.000 0.811 358 S HN 0.537 nan 8.310 nan 0.000 0.489 359 W N 1.975 123.341 121.300 0.109 0.000 2.388 359 W HA 0.056 4.715 4.660 -0.001 0.000 0.294 359 W C 1.133 177.782 176.519 0.217 0.000 1.212 359 W CA 1.585 59.026 57.345 0.160 0.000 1.271 359 W CB -0.338 29.241 29.460 0.199 0.000 1.126 359 W HN 0.310 nan 8.180 nan 0.000 0.535 360 T N -1.206 113.563 114.554 0.358 0.000 2.654 360 T HA 0.534 4.883 4.350 -0.001 0.000 0.289 360 T C -1.737 173.258 174.700 0.492 0.000 1.062 360 T CA -0.642 61.719 62.100 0.436 0.000 1.041 360 T CB 1.278 70.580 68.868 0.723 0.000 1.417 360 T HN -0.167 nan 8.240 nan 0.000 0.510 361 L N 1.508 122.929 121.223 0.329 0.000 2.455 361 L HA 0.746 5.086 4.340 -0.001 0.000 0.264 361 L C -1.695 175.097 176.870 -0.130 0.000 0.968 361 L CA -0.863 54.059 54.840 0.137 0.000 0.827 361 L CB 1.974 44.099 42.059 0.109 0.000 1.317 361 L HN 0.636 nan 8.230 nan 0.000 0.407 362 L N 4.896 125.858 121.223 -0.436 0.000 2.295 362 L HA 0.488 4.827 4.340 -0.001 0.000 0.288 362 L C -0.809 176.027 176.870 -0.056 0.000 1.079 362 L CA 0.152 54.825 54.840 -0.279 0.000 0.830 362 L CB -0.305 41.492 42.059 -0.437 0.000 1.200 362 L HN 0.743 nan 8.230 nan 0.000 0.438 363 C N 1.609 120.899 119.300 -0.017 0.000 2.595 363 C HA 0.726 5.185 4.460 -0.001 0.000 0.338 363 C C 0.783 175.768 174.990 -0.008 0.000 1.219 363 C CA -0.838 58.171 59.018 -0.015 0.000 1.811 363 C CB 1.488 29.209 27.740 -0.032 0.000 2.313 363 C HN 0.829 nan 8.230 nan 0.000 0.499 364 T N 0.786 115.329 114.554 -0.019 0.000 2.926 364 T HA 0.282 4.632 4.350 -0.001 0.000 0.307 364 T C -2.278 172.394 174.700 -0.048 0.000 1.059 364 T CA -0.641 61.442 62.100 -0.028 0.000 1.122 364 T CB 0.095 68.934 68.868 -0.050 0.000 0.972 364 T HN 0.635 nan 8.240 nan 0.000 0.545 365 P HA 0.121 nan 4.420 nan 0.000 0.261 365 P C -0.762 176.490 177.300 -0.080 0.000 1.183 365 P CA 0.128 63.181 63.100 -0.079 0.000 0.761 365 P CB 0.302 31.966 31.700 -0.059 0.000 0.785 366 D N 2.958 123.300 120.400 -0.095 0.000 2.427 366 D HA 0.054 4.693 4.640 -0.001 0.000 0.226 366 D C 0.974 177.222 176.300 -0.086 0.000 1.076 366 D CA -0.556 53.394 54.000 -0.083 0.000 0.849 366 D CB 1.015 41.766 40.800 -0.081 0.000 1.052 366 D HN -0.069 nan 8.370 nan 0.000 0.515 367 V N 3.562 123.433 119.914 -0.071 0.000 3.078 367 V HA -0.146 3.974 4.120 -0.001 0.000 0.265 367 V C 1.557 177.623 176.094 -0.047 0.000 1.122 367 V CA 2.011 64.277 62.300 -0.057 0.000 1.141 367 V CB -0.229 31.572 31.823 -0.036 0.000 0.735 367 V HN 0.642 nan 8.190 nan 0.000 0.498 368 T N -2.231 112.290 114.554 -0.055 0.000 3.010 368 T HA -0.026 4.323 4.350 -0.001 0.000 0.252 368 T C 1.263 175.914 174.700 -0.081 0.000 1.047 368 T CA 0.957 63.022 62.100 -0.058 0.000 1.140 368 T CB -0.141 68.700 68.868 -0.044 0.000 0.885 368 T HN 0.574 nan 8.240 nan 0.000 0.464 369 C N -0.050 119.198 119.300 -0.087 0.000 5.277 369 C HA -0.068 4.391 4.460 -0.001 0.000 0.225 369 C C 1.880 176.807 174.990 -0.105 0.000 1.237 369 C CA 0.339 59.297 59.018 -0.100 0.000 1.297 369 C CB -1.837 25.846 27.740 -0.095 0.000 1.947 369 C HN 0.790 nan 8.230 nan 0.000 0.642 370 G N -0.998 107.741 108.800 -0.101 0.000 4.130 370 G HA2 0.419 4.379 3.960 -0.001 0.000 0.162 370 G HA3 0.419 4.379 3.960 -0.001 0.000 0.162 370 G C 0.341 175.187 174.900 -0.090 0.000 1.099 370 G CA 0.863 45.898 45.100 -0.107 0.000 0.889 370 G HN 1.935 nan 8.290 nan 0.000 0.547 371 S N 0.888 116.540 115.700 -0.081 0.000 3.405 371 S HA -0.205 4.264 4.470 -0.001 0.000 0.373 371 S C -0.098 174.460 174.600 -0.071 0.000 0.939 371 S CA 1.438 59.601 58.200 -0.061 0.000 1.295 371 S CB -1.885 61.295 63.200 -0.033 0.000 0.919 371 S HN 0.721 nan 8.310 nan 0.000 0.535 372 E N 1.824 121.960 120.200 -0.106 0.000 2.349 372 E HA 0.245 4.594 4.350 -0.001 0.000 0.265 372 E C 0.812 177.340 176.600 -0.119 0.000 1.064 372 E CA -0.808 55.516 56.400 -0.126 0.000 0.886 372 E CB 0.432 30.024 29.700 -0.180 0.000 1.036 372 E HN 0.749 nan 8.360 nan 0.000 0.413 373 Q N 1.128 120.845 119.800 -0.138 0.000 2.260 373 Q HA 0.319 4.659 4.340 -0.001 0.000 0.242 373 Q C -0.295 175.554 176.000 -0.252 0.000 0.932 373 Q CA -0.640 55.086 55.803 -0.128 0.000 0.891 373 Q CB 1.211 29.913 28.738 -0.059 0.000 1.222 373 Q HN 0.321 nan 8.270 nan 0.000 0.453 374 V N -0.277 119.547 119.914 -0.150 0.000 2.975 374 V HA 0.713 4.832 4.120 -0.001 0.000 0.318 374 V C -1.076 175.024 176.094 0.010 0.000 1.077 374 V CA -1.037 61.154 62.300 -0.182 0.000 1.000 374 V CB 1.057 32.786 31.823 -0.158 0.000 1.066 374 V HN 0.735 nan 8.190 nan 0.000 0.452 375 Y N -1.074 119.169 120.300 -0.095 0.000 2.442 375 Y HA 0.654 5.203 4.550 -0.001 0.000 0.344 375 Y C -0.810 175.022 175.900 -0.115 0.000 0.976 375 Y CA -1.099 56.980 58.100 -0.035 0.000 1.040 375 Y CB 1.167 39.660 38.460 0.056 0.000 1.228 375 Y HN 0.709 nan 8.280 nan 0.000 0.451 376 W N 1.618 122.942 121.300 0.040 0.000 2.316 376 W HA 0.643 5.303 4.660 -0.001 0.000 0.321 376 W C -0.474 175.985 176.519 -0.101 0.000 1.203 376 W CA -0.205 57.097 57.345 -0.071 0.000 1.214 376 W CB 1.530 30.858 29.460 -0.220 0.000 1.169 376 W HN 0.369 nan 8.180 nan 0.000 0.561 377 S N 3.326 119.150 115.700 0.207 0.000 2.672 377 S HA 0.485 4.955 4.470 -0.001 0.000 0.291 377 S C -0.505 174.094 174.600 -0.002 0.000 1.145 377 S CA -0.817 57.412 58.200 0.049 0.000 1.013 377 S CB 0.754 64.030 63.200 0.127 0.000 1.017 377 S HN 0.447 nan 8.310 nan 0.000 0.487 378 L N 2.865 124.026 121.223 -0.103 0.000 3.209 378 L HA 0.288 4.628 4.340 -0.001 0.000 0.279 378 L C -1.978 174.780 176.870 -0.187 0.000 1.301 378 L CA -1.474 53.292 54.840 -0.122 0.000 1.004 378 L CB 0.633 42.626 42.059 -0.108 0.000 1.402 378 L HN 0.402 nan 8.230 nan 0.000 0.577 379 P HA -0.020 nan 4.420 nan 0.000 0.247 379 P C 0.064 177.194 177.300 -0.285 0.000 1.225 379 P CA 0.648 63.535 63.100 -0.356 0.000 0.768 379 P CB -0.051 31.282 31.700 -0.611 0.000 1.020 380 D N -2.348 117.924 120.400 -0.213 0.000 2.363 380 D HA 0.180 4.819 4.640 -0.001 0.000 0.214 380 D C 1.440 177.681 176.300 -0.098 0.000 1.093 380 D CA 0.187 54.104 54.000 -0.138 0.000 0.837 380 D CB 0.154 40.891 40.800 -0.104 0.000 0.948 380 D HN 0.131 nan 8.370 nan 0.000 0.507 381 M N -0.692 118.845 119.600 -0.105 0.000 2.893 381 M HA 0.270 4.750 4.480 -0.001 0.000 0.201 381 M C -0.721 175.535 176.300 -0.073 0.000 1.926 381 M CA -0.018 55.233 55.300 -0.081 0.000 1.302 381 M CB 0.594 33.145 32.600 -0.081 0.000 1.249 381 M HN -0.151 nan 8.290 nan 0.000 0.599 382 M N 2.365 121.913 119.600 -0.088 0.000 2.249 382 M HA 0.062 4.542 4.480 -0.001 0.000 0.340 382 M C -0.349 175.906 176.300 -0.074 0.000 1.166 382 M CA 0.712 55.967 55.300 -0.075 0.000 1.115 382 M CB 0.255 32.798 32.600 -0.095 0.000 1.606 382 M HN 0.214 nan 8.290 nan 0.000 0.448 383 Q N 2.626 122.401 119.800 -0.043 0.000 2.276 383 Q HA 0.051 4.391 4.340 -0.001 0.000 0.267 383 Q C -0.708 175.260 176.000 -0.055 0.000 1.135 383 Q CA -0.357 55.423 55.803 -0.038 0.000 0.910 383 Q CB -0.173 28.557 28.738 -0.014 0.000 1.271 383 Q HN 0.570 nan 8.270 nan 0.000 0.417 384 D N 5.081 125.436 120.400 -0.074 0.000 2.661 384 D HA -0.051 4.589 4.640 -0.001 0.000 0.244 384 D C -1.989 174.304 176.300 -0.011 0.000 1.196 384 D CA -0.653 53.295 54.000 -0.086 0.000 0.881 384 D CB -0.181 40.575 40.800 -0.072 0.000 1.141 384 D HN 0.246 nan 8.370 nan 0.000 0.530 385 P HA -0.046 nan 4.420 nan 0.000 0.272 385 P C 0.045 177.456 177.300 0.185 0.000 1.243 385 P CA -0.568 62.587 63.100 0.093 0.000 0.803 385 P CB 0.266 32.039 31.700 0.122 0.000 0.974 386 V N -2.901 117.092 119.914 0.132 0.000 2.694 386 V HA 0.142 4.261 4.120 -0.001 0.000 0.306 386 V C 1.537 177.679 176.094 0.080 0.000 1.054 386 V CA 0.789 63.138 62.300 0.081 0.000 1.161 386 V CB -0.865 30.978 31.823 0.034 0.000 0.916 386 V HN 1.110 nan 8.190 nan 0.000 0.490 387 T N 0.825 115.398 114.554 0.032 0.000 9.545 387 T HA -0.283 4.066 4.350 -0.001 0.000 0.344 387 T C -0.136 174.563 174.700 -0.001 0.000 1.908 387 T CA 1.161 63.237 62.100 -0.039 0.000 3.011 387 T CB -2.535 66.237 68.868 -0.161 0.000 2.298 387 T HN 0.935 nan 8.240 nan 0.000 0.992 388 F N 3.977 123.921 119.950 -0.010 0.000 2.472 388 F HA 0.541 5.067 4.527 -0.001 0.000 0.364 388 F C 1.372 177.173 175.800 0.003 0.000 1.090 388 F CA -0.952 57.046 58.000 -0.004 0.000 1.188 388 F CB 0.628 39.621 39.000 -0.012 0.000 1.105 388 F HN 0.090 nan 8.300 nan 0.000 0.536 389 R N 1.841 122.489 120.500 0.247 0.000 2.570 389 R HA -0.001 4.339 4.340 -0.001 0.000 0.277 389 R C 0.072 176.449 176.300 0.128 0.000 1.039 389 R CA -0.107 56.081 56.100 0.147 0.000 1.065 389 R CB 0.725 31.098 30.300 0.121 0.000 0.964 389 R HN 0.458 nan 8.270 nan 0.000 0.428 390 S N 1.493 117.239 115.700 0.077 0.000 2.411 390 S HA 0.169 4.638 4.470 -0.001 0.000 0.304 390 S C -0.065 174.571 174.600 0.061 0.000 1.098 390 S CA -0.100 58.124 58.200 0.041 0.000 1.068 390 S CB 0.307 63.516 63.200 0.015 0.000 1.032 390 S HN 0.546 nan 8.310 nan 0.000 0.511 391 T N 1.756 116.367 114.554 0.094 0.000 2.858 391 T HA 0.582 4.931 4.350 -0.001 0.000 0.285 391 T C 0.487 175.333 174.700 0.243 0.000 1.052 391 T CA -0.248 61.944 62.100 0.154 0.000 1.009 391 T CB 1.429 70.401 68.868 0.173 0.000 1.241 391 T HN 0.530 nan 8.240 nan 0.000 0.542 392 S N 0.344 116.196 115.700 0.254 0.000 2.819 392 S HA 0.314 4.783 4.470 -0.001 0.000 0.249 392 S C 0.107 174.811 174.600 0.173 0.000 1.030 392 S CA -0.426 57.964 58.200 0.315 0.000 1.052 392 S CB 0.006 63.303 63.200 0.162 0.000 1.017 392 S HN 0.628 nan 8.310 nan 0.000 0.576 393 Q N 1.407 121.267 119.800 0.100 0.000 2.349 393 Q HA 0.341 4.681 4.340 -0.001 0.000 0.254 393 Q C 0.460 176.237 176.000 -0.371 0.000 0.980 393 Q CA -0.416 55.345 55.803 -0.070 0.000 0.924 393 Q CB 0.483 29.221 28.738 -0.001 0.000 1.209 393 Q HN 0.566 nan 8.270 nan 0.000 0.445 394 I N 1.040 121.265 120.570 -0.576 0.000 2.953 394 I HA -0.246 3.923 4.170 -0.001 0.000 0.271 394 I C 1.487 177.253 176.117 -0.585 0.000 1.286 394 I CA 1.034 61.767 61.300 -0.945 0.000 1.449 394 I CB -0.454 37.246 38.000 -0.500 0.000 1.086 394 I HN 0.374 nan 8.210 nan 0.000 0.483 395 S N -1.314 114.197 115.700 -0.314 0.000 2.539 395 S HA 0.158 4.628 4.470 -0.001 0.000 0.221 395 S C 1.130 175.719 174.600 -0.018 0.000 0.987 395 S CA -0.317 57.809 58.200 -0.125 0.000 0.929 395 S CB -0.432 62.726 63.200 -0.071 0.000 0.832 395 S HN 0.657 nan 8.310 nan 0.000 0.492 396 N N -0.005 118.696 118.700 0.001 0.000 2.217 396 N HA 0.232 4.972 4.740 -0.001 0.000 0.239 396 N C -1.200 174.470 175.510 0.266 0.000 1.330 396 N CA -0.264 52.873 53.050 0.144 0.000 0.838 396 N CB 0.382 38.949 38.487 0.133 0.000 1.287 396 N HN 0.097 nan 8.380 nan 0.000 0.498 397 F N 3.196 123.157 119.950 0.018 0.000 2.590 397 F HA 0.171 4.697 4.527 -0.001 0.000 0.389 397 F C -1.540 174.172 175.800 -0.147 0.000 1.049 397 F CA -1.788 56.187 58.000 -0.042 0.000 1.199 397 F CB -0.123 38.852 39.000 -0.041 0.000 1.058 397 F HN 0.067 nan 8.300 nan 0.000 0.556 398 P HA -0.098 nan 4.420 nan 0.000 0.265 398 P C -0.373 176.539 177.300 -0.646 0.000 1.167 398 P CA 0.285 63.005 63.100 -0.633 0.000 0.760 398 P CB 0.390 31.842 31.700 -0.414 0.000 0.783 399 V N 4.120 123.381 119.914 -1.087 0.000 2.394 399 V HA 0.106 4.226 4.120 -0.001 0.000 0.282 399 V C 1.502 177.373 176.094 -0.371 0.000 1.031 399 V CA -0.123 61.847 62.300 -0.550 0.000 0.881 399 V CB 1.615 33.135 31.823 -0.506 0.000 0.982 399 V HN 0.502 nan 8.190 nan 0.000 0.451 400 V N 1.992 121.791 119.914 -0.192 0.000 3.565 400 V HA 0.712 4.832 4.120 -0.001 0.000 0.260 400 V C 0.644 176.688 176.094 -0.083 0.000 1.231 400 V CA 0.979 63.197 62.300 -0.137 0.000 1.100 400 V CB 0.170 31.909 31.823 -0.139 0.000 0.807 400 V HN 0.963 nan 8.190 nan 0.000 0.454 401 G N -0.852 107.919 108.800 -0.048 0.000 2.616 401 G HA2 0.709 4.668 3.960 -0.001 0.000 0.294 401 G HA3 0.709 4.668 3.960 -0.001 0.000 0.294 401 G C -1.461 173.584 174.900 0.242 0.000 1.489 401 G CA -0.154 44.965 45.100 0.032 0.000 0.836 401 G HN 1.068 nan 8.290 nan 0.000 0.527 402 A N 0.805 123.899 122.820 0.456 0.000 2.411 402 A HA 0.819 5.138 4.320 -0.001 0.000 0.285 402 A C -0.405 177.501 177.584 0.536 0.000 1.129 402 A CA -0.433 51.919 52.037 0.526 0.000 0.736 402 A CB 1.558 20.845 19.000 0.478 0.000 1.186 402 A HN 0.671 nan 8.150 nan 0.000 0.445 403 E N 1.122 121.632 120.200 0.517 0.000 2.254 403 E HA 0.583 4.932 4.350 -0.001 0.000 0.261 403 E C -0.905 175.808 176.600 0.189 0.000 1.051 403 E CA -0.736 55.884 56.400 0.367 0.000 0.902 403 E CB 1.275 31.228 29.700 0.422 0.000 1.168 403 E HN 0.625 nan 8.360 nan 0.000 0.423 404 L N 3.033 124.330 121.223 0.123 0.000 2.305 404 L HA 0.268 4.607 4.340 -0.001 0.000 0.281 404 L C -0.782 176.114 176.870 0.043 0.000 1.085 404 L CA -0.300 54.576 54.840 0.059 0.000 0.813 404 L CB 0.959 43.041 42.059 0.039 0.000 1.157 404 L HN 0.528 nan 8.230 nan 0.000 0.436 405 L N 8.393 129.616 121.223 0.000 0.000 2.628 405 L HA 0.218 4.557 4.340 -0.001 0.000 0.274 405 L C -1.939 174.936 176.870 0.009 0.000 1.209 405 L CA -0.478 54.356 54.840 -0.009 0.000 0.930 405 L CB -0.022 42.005 42.059 -0.052 0.000 1.183 405 L HN 0.529 nan 8.230 nan 0.000 0.492 406 P HA 0.148 nan 4.420 nan 0.000 0.244 406 P C -1.485 175.844 177.300 0.048 0.000 1.769 406 P CA 0.018 63.146 63.100 0.048 0.000 1.102 406 P CB -0.023 31.733 31.700 0.093 0.000 1.937 407 V N 1.695 121.633 119.914 0.040 0.000 2.711 407 V HA 0.571 4.690 4.120 -0.001 0.000 0.304 407 V C -0.398 175.779 176.094 0.137 0.000 1.097 407 V CA -0.782 61.565 62.300 0.078 0.000 0.906 407 V CB 1.877 33.706 31.823 0.011 0.000 1.015 407 V HN 0.573 nan 8.190 nan 0.000 0.427 408 H N 1.637 120.705 119.070 -0.003 0.000 2.864 408 H HA 0.758 5.313 4.556 -0.001 0.000 0.354 408 H C -0.524 174.797 175.328 -0.011 0.000 1.208 408 H CA -0.738 55.302 56.048 -0.013 0.000 1.191 408 H CB 1.831 31.585 29.762 -0.013 0.000 1.889 408 H HN 0.752 nan 8.280 nan 0.000 0.574 409 S N 0.859 116.480 115.700 -0.132 0.000 2.465 409 S HA 0.301 4.771 4.470 -0.001 0.000 0.279 409 S C -0.300 174.012 174.600 -0.479 0.000 1.201 409 S CA -0.710 57.347 58.200 -0.239 0.000 1.053 409 S CB -0.175 62.949 63.200 -0.127 0.000 0.953 409 S HN 0.552 nan 8.310 nan 0.000 0.488 410 K N 3.714 123.826 120.400 -0.480 0.000 2.316 410 K HA 0.415 4.735 4.320 -0.001 0.000 0.267 410 K C -0.546 175.681 176.600 -0.623 0.000 1.025 410 K CA -0.365 55.595 56.287 -0.546 0.000 0.896 410 K CB 0.955 33.166 32.500 -0.481 0.000 1.124 410 K HN 0.681 nan 8.250 nan 0.000 0.451 411 S N 3.361 118.710 115.700 -0.585 0.000 2.586 411 S HA 0.627 5.096 4.470 -0.001 0.000 0.274 411 S C -0.413 173.750 174.600 -0.728 0.000 1.281 411 S CA -0.685 57.233 58.200 -0.469 0.000 1.035 411 S CB 0.459 63.534 63.200 -0.208 0.000 0.962 411 S HN 0.370 nan 8.310 nan 0.000 0.512 412 F N -0.371 119.574 119.950 -0.009 0.000 2.664 412 F HA 0.549 5.076 4.527 -0.001 0.000 0.329 412 F C -0.573 175.275 175.800 0.079 0.000 1.090 412 F CA -1.218 56.801 58.000 0.032 0.000 0.978 412 F CB 1.105 40.106 39.000 0.002 0.000 1.378 412 F HN 0.528 nan 8.300 nan 0.000 0.495 413 Y N 1.202 121.602 120.300 0.166 0.000 2.446 413 Y HA 0.514 5.063 4.550 -0.001 0.000 0.338 413 Y C -0.722 175.213 175.900 0.058 0.000 1.055 413 Y CA -0.895 57.250 58.100 0.074 0.000 1.101 413 Y CB 1.805 40.288 38.460 0.039 0.000 1.221 413 Y HN 0.610 nan 8.280 nan 0.000 0.460 414 N N 2.724 121.348 118.700 -0.126 0.000 2.697 414 N HA 0.112 4.851 4.740 -0.001 0.000 0.271 414 N C -1.159 174.234 175.510 -0.195 0.000 1.149 414 N CA -0.274 52.734 53.050 -0.070 0.000 0.939 414 N CB 0.935 39.376 38.487 -0.077 0.000 1.534 414 N HN 0.579 nan 8.380 nan 0.000 0.556 415 D N 1.807 122.160 120.400 -0.078 0.000 2.349 415 D HA 0.029 4.669 4.640 -0.001 0.000 0.215 415 D C 0.503 176.614 176.300 -0.315 0.000 1.016 415 D CA 0.673 54.583 54.000 -0.150 0.000 0.870 415 D CB 0.475 41.268 40.800 -0.012 0.000 0.917 415 D HN 0.672 nan 8.370 nan 0.000 0.524 416 Q N -0.284 119.382 119.800 -0.223 0.000 2.491 416 Q HA 0.077 4.416 4.340 -0.001 0.000 0.214 416 Q C 1.630 177.495 176.000 -0.226 0.000 0.970 416 Q CA 0.189 55.840 55.803 -0.254 0.000 0.960 416 Q CB 0.237 29.027 28.738 0.086 0.000 0.996 416 Q HN 0.180 nan 8.270 nan 0.000 0.524 417 A N 0.169 122.838 122.820 -0.253 0.000 2.015 417 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 417 A C 2.176 179.624 177.584 -0.226 0.000 1.163 417 A CA 0.790 52.700 52.037 -0.211 0.000 0.646 417 A CB -0.181 18.683 19.000 -0.226 0.000 0.806 417 A HN 0.237 nan 8.150 nan 0.000 0.448 418 V N -1.117 118.580 119.914 -0.362 0.000 2.307 418 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 418 V C 1.764 177.725 176.094 -0.221 0.000 1.045 418 V CA 1.616 63.709 62.300 -0.344 0.000 1.024 418 V CB -1.052 30.468 31.823 -0.505 0.000 0.651 418 V HN 0.767 nan 8.190 nan 0.000 0.449 419 Y N 0.404 120.704 120.300 -0.001 0.000 2.596 419 Y HA 0.177 4.726 4.550 -0.001 0.000 0.316 419 Y C 2.261 178.167 175.900 0.011 0.000 1.156 419 Y CA 0.163 58.271 58.100 0.012 0.000 1.300 419 Y CB -0.727 37.743 38.460 0.018 0.000 1.130 419 Y HN 0.276 nan 8.280 nan 0.000 0.518 420 S N -0.476 115.241 115.700 0.027 0.000 2.399 420 S HA -0.253 4.216 4.470 -0.001 0.000 0.231 420 S C 1.685 176.324 174.600 0.065 0.000 1.022 420 S CA 1.029 59.243 58.200 0.023 0.000 0.983 420 S CB -0.215 62.965 63.200 -0.034 0.000 0.803 420 S HN 0.596 nan 8.310 nan 0.000 0.480 421 Q N 0.957 120.802 119.800 0.075 0.000 2.084 421 Q HA 0.036 4.375 4.340 -0.001 0.000 0.202 421 Q C 1.862 177.936 176.000 0.123 0.000 0.978 421 Q CA 1.379 57.237 55.803 0.092 0.000 0.844 421 Q CB -0.492 28.295 28.738 0.081 0.000 0.898 421 Q HN 0.580 nan 8.270 nan 0.000 0.426 422 L N 0.485 121.802 121.223 0.156 0.000 2.650 422 L HA 0.000 4.340 4.340 -0.001 0.000 0.235 422 L C 1.783 178.748 176.870 0.159 0.000 1.149 422 L CA -0.034 54.904 54.840 0.163 0.000 0.887 422 L CB -0.140 42.015 42.059 0.160 0.000 1.021 422 L HN 0.201 nan 8.230 nan 0.000 0.441 423 I N -0.534 120.118 120.570 0.137 0.000 2.188 423 I HA -0.172 3.997 4.170 -0.001 0.000 0.237 423 I C 2.519 178.720 176.117 0.140 0.000 1.073 423 I CA 0.829 62.199 61.300 0.117 0.000 1.359 423 I CB -0.174 37.875 38.000 0.082 0.000 1.083 423 I HN 0.276 nan 8.210 nan 0.000 0.412 424 R N 0.738 121.328 120.500 0.150 0.000 2.091 424 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 424 R C 2.072 178.473 176.300 0.168 0.000 1.136 424 R CA 1.316 57.520 56.100 0.173 0.000 0.959 424 R CB -0.862 29.579 30.300 0.235 0.000 0.856 424 R HN 0.549 nan 8.270 nan 0.000 0.437 425 Q N -0.790 119.118 119.800 0.181 0.000 2.170 425 Q HA -0.061 4.278 4.340 -0.001 0.000 0.203 425 Q C 1.242 177.315 176.000 0.122 0.000 0.976 425 Q CA 1.259 57.152 55.803 0.150 0.000 0.858 425 Q CB 0.091 28.909 28.738 0.133 0.000 0.907 425 Q HN 0.314 nan 8.270 nan 0.000 0.433 426 F N -1.330 118.644 119.950 0.040 0.000 2.682 426 F HA 0.069 4.595 4.527 -0.001 0.000 0.308 426 F C 1.873 177.681 175.800 0.014 0.000 1.093 426 F CA -0.235 57.777 58.000 0.020 0.000 1.244 426 F CB 0.763 39.773 39.000 0.016 0.000 1.052 426 F HN -0.028 nan 8.300 nan 0.000 0.573 427 T N -1.112 113.569 114.554 0.211 0.000 2.614 427 T HA -0.165 4.184 4.350 -0.001 0.000 0.263 427 T C 1.626 176.385 174.700 0.097 0.000 1.055 427 T CA 1.997 64.174 62.100 0.129 0.000 1.162 427 T CB -0.137 68.795 68.868 0.107 0.000 0.863 427 T HN 0.153 nan 8.240 nan 0.000 0.414 428 S N -1.666 114.065 115.700 0.050 0.000 2.506 428 S HA 0.211 4.681 4.470 -0.001 0.000 0.255 428 S C 0.056 174.604 174.600 -0.087 0.000 0.976 428 S CA -0.266 57.929 58.200 -0.008 0.000 1.493 428 S CB -0.089 63.098 63.200 -0.022 0.000 1.241 428 S HN 0.263 nan 8.310 nan 0.000 0.655 429 L N 2.344 123.497 121.223 -0.116 0.000 3.970 429 L HA -0.206 4.134 4.340 -0.001 0.000 0.425 429 L C 1.192 177.696 176.870 -0.610 0.000 1.162 429 L CA 1.775 56.436 54.840 -0.297 0.000 0.968 429 L CB -2.170 39.777 42.059 -0.187 0.000 1.896 429 L HN 0.625 nan 8.230 nan 0.000 1.006 430 T N -5.082 109.218 114.554 -0.424 0.000 2.937 430 T HA 0.020 4.369 4.350 -0.001 0.000 0.260 430 T C 0.976 175.495 174.700 -0.301 0.000 1.051 430 T CA 0.584 62.490 62.100 -0.324 0.000 1.141 430 T CB -0.248 68.507 68.868 -0.188 0.000 0.879 430 T HN 0.534 nan 8.240 nan 0.000 0.459 431 H N 0.217 119.254 119.070 -0.055 0.000 2.741 431 H HA -0.106 4.450 4.556 -0.001 0.000 0.305 431 H C 1.264 176.516 175.328 -0.127 0.000 1.169 431 H CA 0.494 56.510 56.048 -0.054 0.000 1.144 431 H CB -2.505 27.235 29.762 -0.038 0.000 1.397 431 H HN 0.375 nan 8.280 nan 0.000 0.409 432 V N -1.064 118.757 119.914 -0.155 0.000 2.453 432 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 432 V C 1.871 177.750 176.094 -0.358 0.000 1.048 432 V CA 1.936 64.036 62.300 -0.333 0.000 1.049 432 V CB -0.446 31.076 31.823 -0.502 0.000 0.672 432 V HN 0.305 nan 8.190 nan 0.000 0.457 433 F N 1.125 121.080 119.950 0.009 0.000 2.873 433 F HA 0.365 4.891 4.527 -0.001 0.000 0.289 433 F C 0.858 176.655 175.800 -0.005 0.000 1.206 433 F CA -0.023 57.978 58.000 0.003 0.000 1.401 433 F CB -0.204 38.804 39.000 0.013 0.000 0.996 433 F HN 0.207 nan 8.300 nan 0.000 0.511 434 N N 0.306 119.038 118.700 0.053 0.000 2.776 434 N HA 0.025 4.764 4.740 -0.001 0.000 0.215 434 N C 0.769 176.219 175.510 -0.100 0.000 1.347 434 N CA 0.013 53.073 53.050 0.017 0.000 1.323 434 N CB 0.053 38.586 38.487 0.077 0.000 1.547 434 N HN -0.163 nan 8.380 nan 0.000 0.582 435 R N -0.213 120.087 120.500 -0.333 0.000 2.235 435 R HA 0.189 4.528 4.340 -0.001 0.000 0.213 435 R C -0.146 175.845 176.300 -0.515 0.000 1.059 435 R CA 0.803 56.558 56.100 -0.574 0.000 0.997 435 R CB -0.274 29.384 30.300 -1.069 0.000 0.884 435 R HN 0.379 nan 8.270 nan 0.000 0.462 436 F N -0.285 119.682 119.950 0.027 0.000 2.597 436 F HA 0.326 4.853 4.527 -0.001 0.000 0.336 436 F C -1.665 174.142 175.800 0.011 0.000 1.432 436 F CA -2.051 55.960 58.000 0.018 0.000 1.120 436 F CB 1.434 40.438 39.000 0.006 0.000 1.253 436 F HN -0.147 nan 8.300 nan 0.000 0.546 437 P HA -0.186 nan 4.420 nan 0.000 0.222 437 P C 1.537 178.879 177.300 0.069 0.000 1.147 437 P CA 1.254 64.377 63.100 0.039 0.000 0.790 437 P CB 0.210 31.857 31.700 -0.088 0.000 0.780 438 E N -0.694 119.563 120.200 0.094 0.000 2.076 438 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 438 E C 0.808 177.488 176.600 0.133 0.000 0.979 438 E CA 0.658 57.115 56.400 0.096 0.000 0.807 438 E CB -1.406 28.346 29.700 0.086 0.000 0.761 438 E HN 0.202 nan 8.360 nan 0.000 0.454 439 N N 1.730 120.527 118.700 0.162 0.000 2.475 439 N HA -0.055 4.685 4.740 -0.001 0.000 0.267 439 N C 0.217 175.832 175.510 0.175 0.000 1.169 439 N CA 0.064 53.228 53.050 0.190 0.000 0.947 439 N CB 0.859 39.415 38.487 0.115 0.000 1.061 439 N HN 0.060 nan 8.380 nan 0.000 0.466 440 Q N 3.443 123.399 119.800 0.259 0.000 2.329 440 Q HA 0.102 4.442 4.340 -0.001 0.000 0.208 440 Q C 0.547 176.674 176.000 0.211 0.000 0.934 440 Q CA 0.034 56.007 55.803 0.283 0.000 0.951 440 Q CB 0.418 29.378 28.738 0.370 0.000 1.017 440 Q HN 0.668 nan 8.270 nan 0.000 0.490 441 I N -1.175 119.347 120.570 -0.080 0.000 3.623 441 I HA -0.068 4.102 4.170 -0.001 0.000 0.253 441 I C 1.228 177.184 176.117 -0.269 0.000 1.144 441 I CA 0.287 61.375 61.300 -0.353 0.000 1.461 441 I CB -0.260 37.206 38.000 -0.890 0.000 1.575 441 I HN 0.071 nan 8.210 nan 0.000 0.445 442 L N 1.511 122.582 121.223 -0.253 0.000 2.610 442 L HA 0.170 4.510 4.340 -0.001 0.000 0.232 442 L C 1.395 178.353 176.870 0.146 0.000 1.149 442 L CA 0.186 54.970 54.840 -0.094 0.000 0.872 442 L CB -2.321 39.620 42.059 -0.197 0.000 0.992 442 L HN 0.050 nan 8.230 nan 0.000 0.447 443 A N 1.308 124.190 122.820 0.104 0.000 2.504 443 A HA 0.053 4.372 4.320 -0.001 0.000 0.242 443 A C 0.886 178.535 177.584 0.109 0.000 1.100 443 A CA -0.274 51.842 52.037 0.131 0.000 0.786 443 A CB -0.078 18.991 19.000 0.115 0.000 1.050 443 A HN 0.557 nan 8.150 nan 0.000 0.512 444 R N 0.410 120.965 120.500 0.092 0.000 2.473 444 R HA 0.201 4.541 4.340 -0.001 0.000 0.315 444 R C -2.741 173.593 176.300 0.057 0.000 0.972 444 R CA -0.807 55.339 56.100 0.076 0.000 1.047 444 R CB -0.810 29.532 30.300 0.071 0.000 0.932 444 R HN 0.292 nan 8.270 nan 0.000 0.411 445 P HA 0.113 nan 4.420 nan 0.000 0.271 445 P C -2.225 175.062 177.300 -0.022 0.000 1.218 445 P CA -1.138 61.970 63.100 0.014 0.000 0.780 445 P CB 0.326 32.027 31.700 0.001 0.000 0.901 446 P HA 0.157 nan 4.420 nan 0.000 0.272 446 P C -0.938 176.286 177.300 -0.127 0.000 1.240 446 P CA -0.155 62.894 63.100 -0.085 0.000 0.791 446 P CB 0.536 32.171 31.700 -0.109 0.000 0.978 447 A N 2.027 124.761 122.820 -0.144 0.000 2.295 447 A HA 0.669 4.988 4.320 -0.001 0.000 0.318 447 A C -2.235 175.209 177.584 -0.234 0.000 1.134 447 A CA -1.658 50.276 52.037 -0.172 0.000 0.827 447 A CB -0.414 18.499 19.000 -0.145 0.000 1.136 447 A HN 0.401 nan 8.150 nan 0.000 0.493 448 P HA 0.233 nan 4.420 nan 0.000 0.276 448 P C 0.749 177.899 177.300 -0.250 0.000 1.252 448 P CA -0.158 62.758 63.100 -0.307 0.000 0.802 448 P CB 0.597 32.145 31.700 -0.253 0.000 1.035 449 T N -1.014 113.377 114.554 -0.272 0.000 2.867 449 T HA -0.034 4.316 4.350 -0.001 0.000 0.268 449 T C 1.061 175.456 174.700 -0.508 0.000 1.057 449 T CA 1.009 62.846 62.100 -0.438 0.000 1.136 449 T CB -0.802 67.788 68.868 -0.464 0.000 0.874 449 T HN 0.488 nan 8.240 nan 0.000 0.466 450 I N 0.750 121.195 120.570 -0.208 0.000 2.390 450 I HA 0.517 4.687 4.170 -0.001 0.000 0.283 450 I C -0.877 175.231 176.117 -0.015 0.000 1.016 450 I CA -0.879 60.363 61.300 -0.097 0.000 1.151 450 I CB 1.546 39.521 38.000 -0.042 0.000 1.293 450 I HN -0.279 nan 8.210 nan 0.000 0.458 451 T N 4.311 118.877 114.554 0.019 0.000 2.799 451 T HA 0.530 4.880 4.350 -0.001 0.000 0.286 451 T C 0.371 175.140 174.700 0.115 0.000 0.973 451 T CA -0.498 61.627 62.100 0.041 0.000 1.035 451 T CB 1.219 70.096 68.868 0.014 0.000 0.932 451 T HN 0.768 nan 8.240 nan 0.000 0.469 452 T N 0.106 114.685 114.554 0.040 0.000 2.859 452 T HA 0.723 5.072 4.350 -0.001 0.000 0.281 452 T C -0.440 174.290 174.700 0.051 0.000 1.005 452 T CA -0.773 61.337 62.100 0.017 0.000 1.025 452 T CB 1.236 70.075 68.868 -0.048 0.000 0.977 452 T HN 0.306 nan 8.240 nan 0.000 0.458 453 V N 2.826 122.796 119.914 0.093 0.000 2.577 453 V HA 0.406 4.525 4.120 -0.001 0.000 0.303 453 V C 0.155 176.322 176.094 0.122 0.000 1.042 453 V CA -1.058 61.316 62.300 0.124 0.000 0.872 453 V CB 2.304 34.227 31.823 0.168 0.000 0.998 453 V HN 1.158 nan 8.190 nan 0.000 0.423 454 S N 3.780 119.584 115.700 0.173 0.000 2.519 454 S HA 0.196 4.665 4.470 -0.001 0.000 0.320 454 S C -0.122 174.563 174.600 0.141 0.000 1.179 454 S CA -0.220 58.047 58.200 0.112 0.000 1.173 454 S CB -0.022 63.206 63.200 0.047 0.000 1.224 454 S HN 0.746 nan 8.310 nan 0.000 0.542 455 E N 3.144 123.414 120.200 0.116 0.000 2.174 455 E HA 0.136 4.485 4.350 -0.001 0.000 0.282 455 E C -0.395 176.325 176.600 0.200 0.000 0.992 455 E CA -0.577 55.925 56.400 0.171 0.000 0.803 455 E CB 0.578 30.392 29.700 0.190 0.000 1.090 455 E HN 0.568 nan 8.360 nan 0.000 0.396 456 N N 2.121 120.894 118.700 0.121 0.000 2.518 456 N HA 0.120 4.860 4.740 -0.001 0.000 0.266 456 N C -0.823 174.804 175.510 0.195 0.000 1.196 456 N CA 0.172 53.294 53.050 0.120 0.000 0.947 456 N CB 1.625 40.130 38.487 0.031 0.000 1.098 456 N HN 0.190 nan 8.380 nan 0.000 0.450 457 V N 3.502 123.521 119.914 0.174 0.000 2.971 457 V HA 0.382 4.501 4.120 -0.001 0.000 0.309 457 V C -2.366 173.764 176.094 0.059 0.000 1.130 457 V CA -1.886 60.466 62.300 0.086 0.000 0.964 457 V CB 2.663 34.440 31.823 -0.077 0.000 1.029 457 V HN 0.543 nan 8.190 nan 0.000 0.427 458 P HA 0.281 nan 4.420 nan 0.000 0.271 458 P C -0.968 176.308 177.300 -0.040 0.000 1.226 458 P CA 0.066 63.068 63.100 -0.164 0.000 0.765 458 P CB 1.000 32.530 31.700 -0.283 0.000 0.835 459 A N 4.974 127.816 122.820 0.036 0.000 2.288 459 A HA 0.584 4.904 4.320 -0.001 0.000 0.320 459 A C -0.371 177.265 177.584 0.086 0.000 1.217 459 A CA -0.500 51.572 52.037 0.059 0.000 0.840 459 A CB 0.304 19.365 19.000 0.101 0.000 1.179 459 A HN 0.457 nan 8.150 nan 0.000 0.504 460 L N 1.602 122.855 121.223 0.049 0.000 2.481 460 L HA 0.602 4.941 4.340 -0.001 0.000 0.255 460 L C -0.318 176.561 176.870 0.015 0.000 1.192 460 L CA -1.068 53.797 54.840 0.041 0.000 0.924 460 L CB -0.543 41.524 42.059 0.012 0.000 1.179 460 L HN 0.476 nan 8.230 nan 0.000 0.491 461 T N -2.467 112.097 114.554 0.015 0.000 2.876 461 T HA 0.525 4.875 4.350 -0.001 0.000 0.289 461 T C -0.606 174.002 174.700 -0.153 0.000 1.014 461 T CA -0.509 61.547 62.100 -0.074 0.000 0.986 461 T CB 2.522 71.331 68.868 -0.098 0.000 1.021 461 T HN 0.306 nan 8.240 nan 0.000 0.458 462 D N 0.443 120.750 120.400 -0.155 0.000 2.336 462 D HA 0.186 4.825 4.640 -0.001 0.000 0.249 462 D C 0.433 176.602 176.300 -0.219 0.000 1.213 462 D CA -0.008 53.913 54.000 -0.132 0.000 0.870 462 D CB 0.692 41.451 40.800 -0.069 0.000 1.076 462 D HN 0.653 nan 8.370 nan 0.000 0.483 463 H N 1.675 120.710 119.070 -0.058 0.000 2.551 463 H HA 0.247 4.803 4.556 -0.001 0.000 0.266 463 H C 1.414 176.720 175.328 -0.036 0.000 0.977 463 H CA 0.755 56.775 56.048 -0.047 0.000 1.163 463 H CB 0.438 30.139 29.762 -0.102 0.000 1.381 463 H HN 0.697 nan 8.280 nan 0.000 0.581 464 G N -0.313 108.501 108.800 0.023 0.000 2.548 464 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.208 464 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.208 464 G C -0.526 174.380 174.900 0.011 0.000 1.308 464 G CA -0.403 44.704 45.100 0.012 0.000 0.924 464 G HN 0.213 nan 8.290 nan 0.000 0.540 465 T N 1.383 115.942 114.554 0.008 0.000 2.756 465 T HA 0.631 4.980 4.350 -0.001 0.000 0.290 465 T C 0.342 175.048 174.700 0.009 0.000 0.985 465 T CA -0.237 61.867 62.100 0.007 0.000 0.955 465 T CB 0.879 69.751 68.868 0.006 0.000 0.930 465 T HN 0.636 nan 8.240 nan 0.000 0.451 466 L N 4.772 125.999 121.223 0.006 0.000 2.330 466 L HA 0.580 4.920 4.340 -0.001 0.000 0.271 466 L C -2.155 174.725 176.870 0.016 0.000 1.013 466 L CA -2.855 51.986 54.840 0.002 0.000 0.816 466 L CB 1.288 43.334 42.059 -0.021 0.000 1.287 466 L HN 0.319 nan 8.230 nan 0.000 0.435 467 P HA 0.142 nan 4.420 nan 0.000 0.271 467 P C -1.123 176.205 177.300 0.047 0.000 1.218 467 P CA -0.262 62.863 63.100 0.041 0.000 0.780 467 P CB 1.289 33.003 31.700 0.023 0.000 0.901 468 L N 2.478 123.761 121.223 0.100 0.000 2.385 468 L HA 0.447 4.786 4.340 -0.001 0.000 0.273 468 L C 0.324 177.261 176.870 0.111 0.000 0.990 468 L CA -0.974 53.920 54.840 0.091 0.000 0.821 468 L CB 1.493 43.628 42.059 0.126 0.000 1.279 468 L HN 0.321 nan 8.230 nan 0.000 0.412 469 R N 2.089 122.619 120.500 0.049 0.000 2.543 469 R HA 0.169 4.508 4.340 -0.001 0.000 0.277 469 R C 0.120 176.436 176.300 0.026 0.000 1.074 469 R CA -0.176 55.953 56.100 0.049 0.000 1.076 469 R CB 0.646 30.952 30.300 0.010 0.000 0.993 469 R HN 0.689 nan 8.270 nan 0.000 0.459 470 N N 0.242 118.968 118.700 0.043 0.000 2.314 470 N HA 0.002 4.741 4.740 -0.001 0.000 0.200 470 N C -1.101 174.376 175.510 -0.055 0.000 1.135 470 N CA -0.095 52.947 53.050 -0.013 0.000 0.835 470 N CB 0.858 39.387 38.487 0.071 0.000 0.989 470 N HN 0.377 nan 8.380 nan 0.000 0.478 471 S N 0.006 115.682 115.700 -0.041 0.000 2.571 471 S HA 0.442 4.912 4.470 -0.001 0.000 0.238 471 S C -0.654 173.921 174.600 -0.042 0.000 1.153 471 S CA -0.848 57.326 58.200 -0.042 0.000 1.141 471 S CB 0.071 63.257 63.200 -0.023 0.000 1.133 471 S HN 0.098 nan 8.310 nan 0.000 0.464 472 I N 2.582 123.119 120.570 -0.054 0.000 2.307 472 I HA 0.474 4.643 4.170 -0.001 0.000 0.289 472 I C 1.089 177.186 176.117 -0.034 0.000 1.021 472 I CA -0.752 60.518 61.300 -0.050 0.000 1.224 472 I CB 1.037 38.997 38.000 -0.068 0.000 1.376 472 I HN 0.791 nan 8.210 nan 0.000 0.470 473 G N 3.655 112.439 108.800 -0.028 0.000 2.484 473 G HA2 0.194 4.153 3.960 -0.001 0.000 0.235 473 G HA3 0.194 4.153 3.960 -0.001 0.000 0.235 473 G C 0.971 175.866 174.900 -0.009 0.000 1.282 473 G CA -0.337 44.754 45.100 -0.016 0.000 0.857 473 G HN 0.911 nan 8.290 nan 0.000 0.571 474 G N -0.682 108.119 108.800 0.000 0.000 3.234 474 G HA2 0.319 4.279 3.960 -0.001 0.000 0.221 474 G HA3 0.319 4.279 3.960 -0.001 0.000 0.221 474 G C 0.361 175.274 174.900 0.023 0.000 1.229 474 G CA 0.703 45.808 45.100 0.009 0.000 0.909 474 G HN 1.384 nan 8.290 nan 0.000 0.510 475 V N -3.079 116.848 119.914 0.022 0.000 2.666 475 V HA 0.353 4.473 4.120 -0.001 0.000 0.269 475 V C -0.662 175.452 176.094 0.032 0.000 0.926 475 V CA -1.248 61.075 62.300 0.039 0.000 1.035 475 V CB 0.315 32.160 31.823 0.036 0.000 1.099 475 V HN -0.005 nan 8.190 nan 0.000 0.519 476 Q N 2.053 121.873 119.800 0.034 0.000 2.299 476 Q HA 0.488 4.827 4.340 -0.001 0.000 0.246 476 Q C -0.255 175.753 176.000 0.013 0.000 0.935 476 Q CA -0.041 55.765 55.803 0.005 0.000 0.887 476 Q CB 2.314 31.049 28.738 -0.005 0.000 1.223 476 Q HN 0.756 nan 8.270 nan 0.000 0.439 477 R N 1.063 121.545 120.500 -0.030 0.000 2.338 477 R HA 0.490 4.830 4.340 -0.001 0.000 0.317 477 R C -1.212 175.027 176.300 -0.103 0.000 0.968 477 R CA -0.413 55.670 56.100 -0.028 0.000 0.849 477 R CB 0.982 31.309 30.300 0.045 0.000 1.128 477 R HN 0.326 nan 8.270 nan 0.000 0.448 478 V N 3.630 123.388 119.914 -0.260 0.000 2.435 478 V HA 0.441 4.560 4.120 -0.001 0.000 0.290 478 V C -0.456 175.503 176.094 -0.226 0.000 1.030 478 V CA -0.371 61.732 62.300 -0.328 0.000 0.881 478 V CB 2.045 33.354 31.823 -0.856 0.000 0.983 478 V HN 0.835 nan 8.190 nan 0.000 0.445 479 T N 5.885 120.430 114.554 -0.015 0.000 3.031 479 T HA 0.522 4.871 4.350 -0.001 0.000 0.305 479 T C -0.596 174.087 174.700 -0.029 0.000 0.985 479 T CA -0.181 61.931 62.100 0.020 0.000 1.008 479 T CB 0.990 69.959 68.868 0.169 0.000 1.005 479 T HN 0.309 nan 8.240 nan 0.000 0.444 480 I N 4.271 124.750 120.570 -0.151 0.000 2.282 480 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 480 I C 1.202 177.249 176.117 -0.117 0.000 1.090 480 I CA -0.231 60.895 61.300 -0.290 0.000 1.231 480 I CB 0.521 38.256 38.000 -0.443 0.000 1.434 480 I HN 0.633 nan 8.210 nan 0.000 0.487 481 T N 1.420 115.955 114.554 -0.033 0.000 2.847 481 T HA 0.432 4.782 4.350 -0.001 0.000 0.279 481 T C -0.061 174.641 174.700 0.004 0.000 0.984 481 T CA -0.906 61.217 62.100 0.038 0.000 0.988 481 T CB 1.452 70.400 68.868 0.134 0.000 1.040 481 T HN 0.548 nan 8.240 nan 0.000 0.528 482 D N -0.409 120.000 120.400 0.015 0.000 2.567 482 D HA 0.364 5.004 4.640 -0.001 0.000 0.275 482 D C 1.252 177.417 176.300 -0.225 0.000 1.195 482 D CA -0.718 53.229 54.000 -0.088 0.000 1.087 482 D CB 0.960 41.777 40.800 0.027 0.000 1.165 482 D HN 0.584 nan 8.370 nan 0.000 0.609 483 A N -0.740 121.907 122.820 -0.288 0.000 2.248 483 A HA -0.050 4.269 4.320 -0.001 0.000 0.210 483 A C 1.470 179.001 177.584 -0.089 0.000 1.174 483 A CA 0.567 52.428 52.037 -0.294 0.000 0.750 483 A CB -0.462 18.387 19.000 -0.252 0.000 0.780 483 A HN 0.445 nan 8.150 nan 0.000 0.478 484 R N -1.231 119.257 120.500 -0.021 0.000 2.700 484 R HA 0.250 4.590 4.340 -0.001 0.000 0.399 484 R C -0.358 175.999 176.300 0.096 0.000 1.115 484 R CA -0.463 55.670 56.100 0.055 0.000 1.058 484 R CB 0.157 30.486 30.300 0.048 0.000 1.389 484 R HN 0.391 nan 8.270 nan 0.000 0.582 485 R N 1.761 122.330 120.500 0.115 0.000 3.184 485 R HA -0.196 4.143 4.340 -0.001 0.000 0.242 485 R C -0.596 175.743 176.300 0.065 0.000 0.907 485 R CA 0.882 57.059 56.100 0.129 0.000 0.618 485 R CB -0.650 29.750 30.300 0.167 0.000 1.016 485 R HN 0.132 nan 8.270 nan 0.000 0.469 486 R N -0.464 120.081 120.500 0.075 0.000 2.803 486 R HA 0.274 4.613 4.340 -0.001 0.000 0.276 486 R C 0.254 176.548 176.300 -0.010 0.000 0.978 486 R CA -0.422 55.681 56.100 0.005 0.000 0.939 486 R CB 1.457 31.760 30.300 0.004 0.000 1.179 486 R HN 0.239 nan 8.270 nan 0.000 0.472 487 T N -1.879 112.611 114.554 -0.107 0.000 2.930 487 T HA 0.044 4.393 4.350 -0.001 0.000 0.306 487 T C 0.495 175.155 174.700 -0.065 0.000 1.045 487 T CA -0.501 61.549 62.100 -0.084 0.000 1.134 487 T CB 0.456 69.260 68.868 -0.107 0.000 0.961 487 T HN 0.589 nan 8.240 nan 0.000 0.545 488 C N 6.898 126.223 119.300 0.042 0.000 2.265 488 C HA 0.592 5.051 4.460 -0.001 0.000 0.332 488 C C -2.013 173.013 174.990 0.061 0.000 1.248 488 C CA -1.846 57.272 59.018 0.166 0.000 1.727 488 C CB -0.073 27.782 27.740 0.191 0.000 2.348 488 C HN 0.801 nan 8.230 nan 0.000 0.519 489 P HA 0.217 nan 4.420 nan 0.000 0.236 489 P C -0.478 176.569 177.300 -0.422 0.000 1.749 489 P CA 0.404 63.379 63.100 -0.208 0.000 0.994 489 P CB -0.460 31.066 31.700 -0.290 0.000 1.599 490 Y N -1.619 118.701 120.300 0.034 0.000 2.500 490 Y HA 0.155 4.705 4.550 -0.001 0.000 0.246 490 Y C 0.775 176.698 175.900 0.038 0.000 1.146 490 Y CA -0.166 57.951 58.100 0.029 0.000 1.230 490 Y CB 1.000 39.478 38.460 0.029 0.000 1.214 490 Y HN -0.302 nan 8.280 nan 0.000 0.526 491 V N 1.620 121.604 119.914 0.117 0.000 2.356 491 V HA -0.055 4.064 4.120 -0.001 0.000 0.258 491 V C 0.477 176.633 176.094 0.104 0.000 1.065 491 V CA 0.371 62.738 62.300 0.112 0.000 0.935 491 V CB -0.251 31.630 31.823 0.096 0.000 1.061 491 V HN 0.425 nan 8.190 nan 0.000 0.484 492 Y N 3.091 123.303 120.300 -0.147 0.000 2.397 492 Y HA 0.151 4.701 4.550 -0.001 0.000 0.292 492 Y C 1.499 176.994 175.900 -0.676 0.000 1.115 492 Y CA 0.532 58.408 58.100 -0.372 0.000 1.208 492 Y CB 0.719 39.046 38.460 -0.221 0.000 1.046 492 Y HN 0.412 nan 8.280 nan 0.000 0.552 493 K N 0.764 121.114 120.400 -0.083 0.000 2.579 493 K HA 0.588 4.908 4.320 -0.001 0.000 0.250 493 K C -1.539 175.172 176.600 0.185 0.000 0.952 493 K CA -0.445 55.843 56.287 0.001 0.000 0.857 493 K CB 1.144 33.693 32.500 0.083 0.000 1.123 493 K HN 0.024 nan 8.250 nan 0.000 0.433 494 A N 3.816 126.825 122.820 0.315 0.000 2.355 494 A HA 0.882 5.202 4.320 -0.001 0.000 0.324 494 A C -1.647 176.231 177.584 0.489 0.000 1.117 494 A CA -0.604 51.709 52.037 0.460 0.000 0.785 494 A CB 0.950 20.260 19.000 0.516 0.000 1.254 494 A HN 0.557 nan 8.150 nan 0.000 0.453 495 L N 0.383 121.885 121.223 0.466 0.000 2.469 495 L HA 0.849 5.188 4.340 -0.001 0.000 0.256 495 L C -0.026 176.959 176.870 0.193 0.000 1.006 495 L CA 0.140 55.170 54.840 0.316 0.000 0.832 495 L CB 2.313 44.500 42.059 0.213 0.000 1.421 495 L HN 1.066 nan 8.230 nan 0.000 0.410 496 G N 2.511 111.400 108.800 0.148 0.000 2.741 496 G HA2 0.642 4.601 3.960 -0.001 0.000 0.293 496 G HA3 0.642 4.601 3.960 -0.001 0.000 0.293 496 G C -1.697 173.269 174.900 0.110 0.000 1.457 496 G CA -0.232 44.891 45.100 0.038 0.000 1.098 496 G HN 0.428 nan 8.290 nan 0.000 0.536 497 I N 2.580 123.182 120.570 0.054 0.000 2.382 497 I HA 0.350 4.519 4.170 -0.001 0.000 0.286 497 I C -0.404 175.679 176.117 -0.057 0.000 1.002 497 I CA -0.998 60.343 61.300 0.068 0.000 1.135 497 I CB 2.076 40.150 38.000 0.123 0.000 1.288 497 I HN 0.166 nan 8.210 nan 0.000 0.448 498 V N 3.778 123.617 119.914 -0.125 0.000 2.513 498 V HA 0.483 4.602 4.120 -0.001 0.000 0.299 498 V C 0.027 176.027 176.094 -0.157 0.000 1.035 498 V CA -0.594 61.630 62.300 -0.126 0.000 0.889 498 V CB 1.578 33.331 31.823 -0.116 0.000 0.988 498 V HN 0.741 nan 8.190 nan 0.000 0.440 499 S N 5.349 120.993 115.700 -0.093 0.000 2.406 499 S HA 0.403 4.872 4.470 -0.001 0.000 0.224 499 S C -2.611 171.989 174.600 0.001 0.000 1.426 499 S CA -1.028 57.130 58.200 -0.070 0.000 1.179 499 S CB 0.808 63.977 63.200 -0.052 0.000 1.042 499 S HN 0.675 nan 8.310 nan 0.000 0.479 500 P HA 0.273 nan 4.420 nan 0.000 0.271 500 P C -0.491 177.010 177.300 0.335 0.000 1.216 500 P CA -0.282 62.918 63.100 0.166 0.000 0.776 500 P CB 0.554 32.288 31.700 0.056 0.000 0.881 501 R N 0.433 121.191 120.500 0.430 0.000 2.663 501 R HA 0.565 4.905 4.340 -0.001 0.000 0.267 501 R C -0.434 175.771 176.300 -0.158 0.000 1.038 501 R CA -1.206 55.027 56.100 0.221 0.000 0.886 501 R CB 0.527 30.876 30.300 0.081 0.000 1.249 501 R HN 0.193 nan 8.270 nan 0.000 0.463 502 V N 0.124 119.761 119.914 -0.463 0.000 3.051 502 V HA 0.218 4.337 4.120 -0.001 0.000 0.306 502 V C 0.206 176.086 176.094 -0.358 0.000 1.083 502 V CA -0.487 61.388 62.300 -0.709 0.000 1.104 502 V CB 0.704 32.185 31.823 -0.569 0.000 1.027 502 V HN 0.719 nan 8.190 nan 0.000 0.483 503 L N 1.416 122.438 121.223 -0.335 0.000 3.195 503 L HA 0.316 4.656 4.340 -0.001 0.000 0.290 503 L C 1.004 177.803 176.870 -0.119 0.000 1.092 503 L CA 1.373 56.116 54.840 -0.162 0.000 1.094 503 L CB 0.051 42.061 42.059 -0.082 0.000 1.743 503 L HN 1.139 nan 8.230 nan 0.000 0.579 504 S N -2.564 113.045 115.700 -0.151 0.000 4.078 504 S HA 0.762 5.231 4.470 -0.001 0.000 0.290 504 S C -0.107 174.419 174.600 -0.123 0.000 1.069 504 S CA -0.143 58.004 58.200 -0.089 0.000 1.246 504 S CB 2.435 65.642 63.200 0.012 0.000 1.659 504 S HN -0.066 nan 8.310 nan 0.000 0.624 505 S N -0.660 114.994 115.700 -0.076 0.000 3.003 505 S HA 0.575 5.044 4.470 -0.001 0.000 0.313 505 S C -1.660 172.922 174.600 -0.030 0.000 1.230 505 S CA -0.899 57.249 58.200 -0.087 0.000 0.977 505 S CB 1.057 64.220 63.200 -0.062 0.000 1.340 505 S HN 0.596 nan 8.310 nan 0.000 0.608 506 R N 1.392 121.885 120.500 -0.012 0.000 2.335 506 R HA 0.669 5.008 4.340 -0.001 0.000 0.302 506 R C -0.266 176.056 176.300 0.038 0.000 1.147 506 R CA 0.042 56.170 56.100 0.046 0.000 1.111 506 R CB 0.638 30.969 30.300 0.052 0.000 1.122 506 R HN 0.878 nan 8.270 nan 0.000 0.557 507 T N 0.000 114.579 114.554 0.042 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