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 1p9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGLRKXAQPS GFVEKCVVRV CYGNTVLNGL WLGDIVYCPR HVIASNTTSA DATA SEQUENCE IDYDHEYSIX RLHNFSIISG TAFLGVVGAT XHGVTLKIKV SQTNXHTPRH DATA SEQUENCE SFRTLKSGEG FNILACYDGC AQGVFGVNXR TNWTIRGSFI NGACGSPGYN DATA SEQUENCE LKNGEVEFVY XHQIELGSGS HVGSSFDGVX YGGFEDQPNL QVESANQXLT DATA SEQUENCE VNVVAFLYAA ILNGCTWWLK GEKLFVEHYN EWAQANGFTA XNGEDAFSIL DATA SEQUENCE AAKTGVCVER LLHAIQVLNN GFGGKQILGY SSLNDEFSIN EVVKQXFGVN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 G N -1.072 107.706 108.800 -0.037 0.000 2.488 2 G HA2 0.535 4.499 3.960 0.007 0.000 0.301 2 G HA3 0.535 4.499 3.960 0.007 0.000 0.301 2 G C -2.141 172.724 174.900 -0.059 0.000 1.339 2 G CA -0.166 44.911 45.100 -0.039 0.000 0.803 2 G HN 0.912 nan 8.290 nan 0.000 0.482 3 L N 1.106 122.291 121.223 -0.063 0.000 2.298 3 L HA 0.734 5.078 4.340 0.007 0.000 0.284 3 L C -0.053 176.825 176.870 0.013 0.000 1.013 3 L CA -0.579 54.182 54.840 -0.133 0.000 0.824 3 L CB 1.218 43.091 42.059 -0.311 0.000 1.221 3 L HN 0.791 nan 8.230 nan 0.000 0.418 4 R N 3.168 123.727 120.500 0.098 0.000 2.686 4 R HA 0.406 4.750 4.340 0.007 0.000 0.283 4 R C -0.611 175.943 176.300 0.422 0.000 0.978 4 R CA -0.720 55.534 56.100 0.256 0.000 0.897 4 R CB 2.308 32.695 30.300 0.146 0.000 1.192 4 R HN 0.461 nan 8.270 nan 0.000 0.457 8 Q N 0.819 120.620 119.800 0.003 0.000 2.299 8 Q HA 0.455 4.799 4.340 0.007 0.000 0.246 8 Q C -2.241 173.865 176.000 0.177 0.000 0.935 8 Q CA -1.597 54.254 55.803 0.080 0.000 0.887 8 Q CB 0.462 29.245 28.738 0.075 0.000 1.223 8 Q HN 0.493 nan 8.270 nan 0.000 0.439 9 P HA -0.097 nan 4.420 nan 0.000 0.267 9 P C -0.017 177.403 177.300 0.200 0.000 1.201 9 P CA 0.314 63.510 63.100 0.158 0.000 0.775 9 P CB 0.594 32.365 31.700 0.119 0.000 0.854 10 S N -0.472 115.292 115.700 0.106 0.000 2.540 10 S HA 0.113 4.587 4.470 0.007 0.000 0.222 10 S C 1.981 176.530 174.600 -0.086 0.000 1.008 10 S CA 0.334 58.533 58.200 -0.002 0.000 0.939 10 S CB -0.730 62.504 63.200 0.057 0.000 0.865 10 S HN 0.485 nan 8.310 nan 0.000 0.499 11 G N 1.530 110.282 108.800 -0.081 0.000 2.469 11 G HA2 -0.147 3.817 3.960 0.007 0.000 0.220 11 G HA3 -0.147 3.817 3.960 0.007 0.000 0.220 11 G C 0.935 175.691 174.900 -0.241 0.000 1.136 11 G CA 0.824 45.809 45.100 -0.190 0.000 0.759 11 G HN 0.551 nan 8.290 nan 0.000 0.562 12 F N -0.007 119.873 119.950 -0.117 0.000 2.407 12 F HA 0.066 4.599 4.527 0.009 0.000 0.299 12 F C 2.534 178.263 175.800 -0.117 0.000 1.097 12 F CA 0.390 58.325 58.000 -0.108 0.000 1.422 12 F CB 0.134 39.075 39.000 -0.100 0.000 1.067 12 F HN 0.007 nan 8.300 nan 0.000 0.539 13 V N -0.754 119.132 119.914 -0.047 0.000 2.685 13 V HA -0.112 4.012 4.120 0.007 0.000 0.244 13 V C 1.926 178.007 176.094 -0.021 0.000 1.054 13 V CA 1.065 63.326 62.300 -0.065 0.000 1.076 13 V CB -0.337 31.270 31.823 -0.360 0.000 0.725 13 V HN 0.205 nan 8.190 nan 0.000 0.467 14 E N 0.321 120.489 120.200 -0.053 0.000 2.097 14 E HA -0.243 4.111 4.350 0.007 0.000 0.196 14 E C 1.969 178.569 176.600 0.001 0.000 1.000 14 E CA 1.059 57.448 56.400 -0.019 0.000 0.804 14 E CB -0.155 29.523 29.700 -0.037 0.000 0.740 14 E HN 0.367 nan 8.360 nan 0.000 0.454 15 K N 0.146 120.528 120.400 -0.030 0.000 2.442 15 K HA -0.069 4.255 4.320 0.007 0.000 0.198 15 K C 1.698 178.348 176.600 0.082 0.000 1.044 15 K CA 0.581 56.865 56.287 -0.006 0.000 0.948 15 K CB -0.199 32.235 32.500 -0.110 0.000 0.762 15 K HN 0.268 nan 8.250 nan 0.000 0.472 16 C N 0.487 119.833 119.300 0.075 0.000 2.780 16 C HA 0.157 4.621 4.460 0.007 0.000 0.267 16 C C 0.969 176.052 174.990 0.154 0.000 1.266 16 C CA -0.581 58.492 59.018 0.092 0.000 1.709 16 C CB -0.087 27.658 27.740 0.008 0.000 1.975 16 C HN -0.061 nan 8.230 nan 0.000 0.582 17 V N 3.095 123.084 119.914 0.125 0.000 2.508 17 V HA 0.425 4.549 4.120 0.007 0.000 0.281 17 V C 0.153 176.321 176.094 0.123 0.000 1.041 17 V CA 0.246 62.615 62.300 0.116 0.000 1.016 17 V CB 0.695 32.569 31.823 0.086 0.000 0.984 17 V HN 0.321 nan 8.190 nan 0.000 0.478 18 V N 2.662 122.633 119.914 0.095 0.000 3.001 18 V HA 0.635 4.759 4.120 0.007 0.000 0.314 18 V C -0.152 175.947 176.094 0.008 0.000 1.099 18 V CA -1.363 60.956 62.300 0.033 0.000 0.989 18 V CB 1.866 33.674 31.823 -0.025 0.000 1.040 18 V HN 0.780 nan 8.190 nan 0.000 0.434 19 R N 1.628 122.116 120.500 -0.019 0.000 2.296 19 R HA 0.540 4.884 4.340 0.007 0.000 0.323 19 R C -1.136 175.163 176.300 -0.001 0.000 1.067 19 R CA -0.164 55.933 56.100 -0.005 0.000 0.946 19 R CB 0.878 31.166 30.300 -0.021 0.000 0.991 19 R HN 0.753 nan 8.270 nan 0.000 0.448 20 V N 5.784 125.722 119.914 0.040 0.000 2.347 20 V HA 0.195 4.319 4.120 0.007 0.000 0.280 20 V C -0.034 176.159 176.094 0.164 0.000 1.021 20 V CA -0.803 61.555 62.300 0.097 0.000 0.847 20 V CB 1.140 33.014 31.823 0.086 0.000 0.990 20 V HN 0.832 nan 8.190 nan 0.000 0.444 21 C N 6.486 125.907 119.300 0.201 0.000 2.382 21 C HA 0.737 5.201 4.460 0.007 0.000 0.327 21 C C -0.846 174.265 174.990 0.202 0.000 1.250 21 C CA -0.629 58.494 59.018 0.175 0.000 1.707 21 C CB 0.577 28.382 27.740 0.108 0.000 2.272 21 C HN 0.876 nan 8.230 nan 0.000 0.506 22 Y N 5.960 126.240 120.300 -0.032 0.000 2.327 22 Y HA 0.542 5.097 4.550 0.008 0.000 0.325 22 Y C 0.738 176.525 175.900 -0.189 0.000 0.999 22 Y CA 1.002 58.930 58.100 -0.288 0.000 1.195 22 Y CB 1.292 39.450 38.460 -0.503 0.000 1.132 22 Y HN 1.238 nan 8.280 nan 0.000 0.455 23 G N 5.049 113.480 108.800 -0.614 0.000 2.692 23 G HA2 -0.527 3.437 3.960 0.007 0.000 0.339 23 G HA3 -0.527 3.437 3.960 0.007 0.000 0.339 23 G C 0.916 175.751 174.900 -0.108 0.000 1.226 23 G CA 1.373 46.276 45.100 -0.330 0.000 0.979 23 G HN 0.914 nan 8.290 nan 0.000 0.549 24 N N 0.298 118.978 118.700 -0.033 0.000 2.376 24 N HA 0.138 4.882 4.740 0.007 0.000 0.177 24 N C 1.027 176.566 175.510 0.049 0.000 1.024 24 N CA 1.723 54.780 53.050 0.011 0.000 0.893 24 N CB -0.574 37.925 38.487 0.020 0.000 0.980 24 N HN 0.630 nan 8.380 nan 0.000 0.439 25 T N 0.889 115.492 114.554 0.081 0.000 2.856 25 T HA 0.480 4.835 4.350 0.007 0.000 0.292 25 T C -0.460 174.310 174.700 0.118 0.000 0.980 25 T CA -0.513 61.655 62.100 0.114 0.000 1.091 25 T CB 1.783 70.743 68.868 0.153 0.000 0.936 25 T HN -0.135 nan 8.240 nan 0.000 0.503 26 V N 5.373 125.356 119.914 0.115 0.000 2.588 26 V HA 0.716 4.840 4.120 0.007 0.000 0.304 26 V C -0.682 175.478 176.094 0.109 0.000 1.042 26 V CA -0.788 61.577 62.300 0.108 0.000 0.877 26 V CB 1.186 33.065 31.823 0.094 0.000 0.996 26 V HN 0.787 nan 8.190 nan 0.000 0.425 27 L N 2.761 124.038 121.223 0.091 0.000 2.816 27 L HA 0.729 5.073 4.340 0.007 0.000 0.262 27 L C -0.736 176.157 176.870 0.037 0.000 1.106 27 L CA -0.901 53.976 54.840 0.062 0.000 0.973 27 L CB 1.296 43.385 42.059 0.051 0.000 1.570 27 L HN 0.375 nan 8.230 nan 0.000 0.379 28 N N -0.400 118.306 118.700 0.011 0.000 2.508 28 N HA 0.726 5.470 4.740 0.007 0.000 0.285 28 N C -0.470 175.056 175.510 0.026 0.000 1.144 28 N CA 0.104 53.164 53.050 0.017 0.000 0.978 28 N CB 1.826 40.318 38.487 0.008 0.000 1.180 28 N HN 1.014 nan 8.380 nan 0.000 0.484 29 G N -0.150 108.677 108.800 0.045 0.000 2.733 29 G HA2 0.563 4.527 3.960 0.007 0.000 0.288 29 G HA3 0.563 4.527 3.960 0.007 0.000 0.288 29 G C -1.595 173.373 174.900 0.114 0.000 1.373 29 G CA -0.411 44.729 45.100 0.066 0.000 0.895 29 G HN 0.354 nan 8.290 nan 0.000 0.479 30 L N 0.915 122.239 121.223 0.170 0.000 2.372 30 L HA 0.447 4.791 4.340 0.007 0.000 0.273 30 L C -1.725 175.296 176.870 0.252 0.000 0.989 30 L CA -0.638 54.295 54.840 0.154 0.000 0.841 30 L CB 1.568 43.684 42.059 0.095 0.000 1.225 30 L HN 0.707 nan 8.230 nan 0.000 0.414 31 W N 8.101 129.401 121.300 0.001 0.000 2.283 31 W HA 0.544 5.207 4.660 0.006 0.000 0.317 31 W C -1.627 174.896 176.519 0.007 0.000 1.042 31 W CA -1.072 56.284 57.345 0.019 0.000 1.348 31 W CB 0.501 29.966 29.460 0.008 0.000 1.216 31 W HN 0.299 nan 8.180 nan 0.000 0.404 32 L N 7.621 128.944 121.223 0.168 0.000 2.341 32 L HA 0.683 5.027 4.340 0.007 0.000 0.278 32 L C 1.196 178.102 176.870 0.059 0.000 1.005 32 L CA -0.345 54.488 54.840 -0.012 0.000 0.818 32 L CB 1.433 43.448 42.059 -0.072 0.000 1.259 32 L HN 0.754 nan 8.230 nan 0.000 0.418 33 G N 2.877 111.651 108.800 -0.044 0.000 2.651 33 G HA2 -0.379 3.585 3.960 0.007 0.000 0.315 33 G HA3 -0.379 3.585 3.960 0.007 0.000 0.315 33 G C 0.273 175.207 174.900 0.058 0.000 1.258 33 G CA 0.659 45.759 45.100 -0.000 0.000 1.002 33 G HN 0.935 nan 8.290 nan 0.000 0.551 34 D N 0.622 121.108 120.400 0.144 0.000 2.587 34 D HA 0.391 5.036 4.640 0.007 0.000 0.233 34 D C 0.570 176.982 176.300 0.186 0.000 1.213 34 D CA -0.090 54.049 54.000 0.232 0.000 0.827 34 D CB -0.226 40.658 40.800 0.140 0.000 1.006 34 D HN 0.598 nan 8.370 nan 0.000 0.490 35 I N 0.376 121.066 120.570 0.200 0.000 2.466 35 I HA 0.242 4.417 4.170 0.007 0.000 0.289 35 I C -0.675 175.499 176.117 0.095 0.000 1.026 35 I CA -1.307 59.998 61.300 0.009 0.000 1.078 35 I CB 2.673 40.549 38.000 -0.206 0.000 1.249 35 I HN -0.274 nan 8.210 nan 0.000 0.429 36 V N 6.893 126.777 119.914 -0.051 0.000 2.348 36 V HA 0.248 4.372 4.120 0.007 0.000 0.270 36 V C -0.595 175.430 176.094 -0.115 0.000 1.037 36 V CA -0.492 61.801 62.300 -0.012 0.000 0.872 36 V CB 0.453 32.197 31.823 -0.131 0.000 1.002 36 V HN 0.379 nan 8.190 nan 0.000 0.464 37 Y N 4.249 124.560 120.300 0.018 0.000 2.319 37 Y HA 0.561 5.113 4.550 0.003 0.000 0.328 37 Y C 0.691 176.581 175.900 -0.017 0.000 1.133 37 Y CA -0.347 57.761 58.100 0.012 0.000 1.265 37 Y CB 1.155 39.703 38.460 0.148 0.000 1.218 37 Y HN 0.871 nan 8.280 nan 0.000 0.508 38 C N 2.154 121.483 119.300 0.048 0.000 3.321 38 C HA 0.671 5.135 4.460 0.007 0.000 0.329 38 C C -3.095 171.823 174.990 -0.120 0.000 1.394 38 C CA -2.655 56.343 59.018 -0.034 0.000 1.291 38 C CB 1.614 29.331 27.740 -0.038 0.000 1.606 38 C HN 0.527 nan 8.230 nan 0.000 0.463 39 P HA 0.304 nan 4.420 nan 0.000 0.271 39 P C 0.509 177.644 177.300 -0.275 0.000 1.216 39 P CA -0.107 62.811 63.100 -0.303 0.000 0.776 39 P CB 0.484 31.883 31.700 -0.502 0.000 0.881 40 R N 3.396 123.767 120.500 -0.215 0.000 2.236 40 R HA -0.099 4.245 4.340 0.007 0.000 0.208 40 R C 1.706 178.022 176.300 0.028 0.000 1.036 40 R CA 0.957 56.986 56.100 -0.119 0.000 1.001 40 R CB -0.923 29.248 30.300 -0.214 0.000 0.896 40 R HN 0.620 nan 8.270 nan 0.000 0.464 41 H N 0.820 119.934 119.070 0.073 0.000 2.561 41 H HA 0.013 4.574 4.556 0.007 0.000 0.278 41 H C 1.352 176.731 175.328 0.086 0.000 1.014 41 H CA 0.901 57.056 56.048 0.179 0.000 1.211 41 H CB 0.019 29.882 29.762 0.169 0.000 1.365 41 H HN 0.160 nan 8.280 nan 0.000 0.594 42 V N 2.084 121.991 119.914 -0.011 0.000 2.380 42 V HA -0.286 3.838 4.120 0.007 0.000 0.251 42 V C 2.675 178.762 176.094 -0.011 0.000 1.063 42 V CA 1.997 64.331 62.300 0.057 0.000 1.055 42 V CB -0.940 30.949 31.823 0.109 0.000 0.657 42 V HN 0.648 nan 8.190 nan 0.000 0.455 43 I N -0.810 119.648 120.570 -0.187 0.000 3.793 43 I HA 0.552 4.726 4.170 0.007 0.000 0.315 43 I C 1.255 177.232 176.117 -0.233 0.000 1.275 43 I CA 0.080 61.013 61.300 -0.612 0.000 1.214 43 I CB -0.363 37.131 38.000 -0.844 0.000 1.018 43 I HN 0.093 nan 8.210 nan 0.000 0.439 44 A N 1.584 124.382 122.820 -0.037 0.000 2.511 44 A HA 0.304 4.628 4.320 0.007 0.000 0.242 44 A C 1.470 179.049 177.584 -0.009 0.000 1.069 44 A CA 0.444 52.453 52.037 -0.046 0.000 0.763 44 A CB 0.242 19.221 19.000 -0.035 0.000 1.001 44 A HN 0.524 nan 8.150 nan 0.000 0.498 45 S N 1.399 117.083 115.700 -0.026 0.000 2.406 45 S HA -0.023 4.452 4.470 0.007 0.000 0.224 45 S C 0.732 175.335 174.600 0.005 0.000 1.030 45 S CA 0.928 59.133 58.200 0.008 0.000 0.958 45 S CB -0.163 63.038 63.200 0.002 0.000 0.811 45 S HN 0.804 nan 8.310 nan 0.000 0.489 46 N N 1.712 120.403 118.700 -0.015 0.000 2.609 46 N HA 0.158 4.902 4.740 0.007 0.000 0.268 46 N C -0.348 175.144 175.510 -0.030 0.000 1.106 46 N CA -0.180 52.862 53.050 -0.015 0.000 0.823 46 N CB 1.475 39.955 38.487 -0.013 0.000 1.263 46 N HN 0.128 nan 8.380 nan 0.000 0.533 47 T N 0.039 114.580 114.554 -0.023 0.000 3.667 47 T HA 0.123 4.477 4.350 0.007 0.000 0.240 47 T C 0.369 175.048 174.700 -0.035 0.000 0.919 47 T CA 0.329 62.405 62.100 -0.040 0.000 0.928 47 T CB -0.416 68.420 68.868 -0.054 0.000 1.151 47 T HN 0.338 nan 8.240 nan 0.000 0.644 48 T N 0.383 114.920 114.554 -0.028 0.000 2.992 48 T HA 0.268 4.622 4.350 0.007 0.000 0.255 48 T C 0.388 175.077 174.700 -0.017 0.000 0.938 48 T CA 0.102 62.191 62.100 -0.018 0.000 0.895 48 T CB 0.524 69.386 68.868 -0.010 0.000 1.221 48 T HN 0.636 nan 8.240 nan 0.000 0.512 49 S N 0.837 116.522 115.700 -0.025 0.000 2.677 49 S HA 0.845 5.319 4.470 0.007 0.000 0.304 49 S C -0.070 174.509 174.600 -0.035 0.000 1.108 49 S CA -0.966 57.220 58.200 -0.023 0.000 0.944 49 S CB 1.496 64.684 63.200 -0.020 0.000 1.127 49 S HN 0.387 nan 8.310 nan 0.000 0.511 50 A N 1.025 123.829 122.820 -0.027 0.000 2.587 50 A HA 0.366 4.690 4.320 0.007 0.000 0.233 50 A C 0.031 177.574 177.584 -0.069 0.000 1.049 50 A CA 0.064 52.082 52.037 -0.032 0.000 0.754 50 A CB -0.724 18.266 19.000 -0.017 0.000 0.977 50 A HN 0.692 nan 8.150 nan 0.000 0.509 51 I N 2.104 122.603 120.570 -0.119 0.000 2.378 51 I HA 0.215 4.390 4.170 0.007 0.000 0.291 51 I C -0.546 175.419 176.117 -0.252 0.000 0.992 51 I CA -0.594 60.544 61.300 -0.270 0.000 1.154 51 I CB 1.793 39.473 38.000 -0.534 0.000 1.315 51 I HN 0.613 nan 8.210 nan 0.000 0.448 52 D N 5.591 125.890 120.400 -0.169 0.000 2.428 52 D HA 0.154 4.798 4.640 0.007 0.000 0.221 52 D C 0.278 176.549 176.300 -0.049 0.000 1.123 52 D CA -0.149 53.829 54.000 -0.038 0.000 0.869 52 D CB 0.682 41.521 40.800 0.065 0.000 1.032 52 D HN 0.325 nan 8.370 nan 0.000 0.506 53 Y N 1.779 122.102 120.300 0.038 0.000 2.286 53 Y HA -0.072 4.483 4.550 0.009 0.000 0.293 53 Y C 1.891 177.814 175.900 0.038 0.000 1.124 53 Y CA 0.589 58.699 58.100 0.017 0.000 1.178 53 Y CB 0.169 38.622 38.460 -0.011 0.000 1.010 53 Y HN 0.362 nan 8.280 nan 0.000 0.536 54 D N -0.947 119.572 120.400 0.199 0.000 2.133 54 D HA -0.246 4.398 4.640 0.007 0.000 0.195 54 D C 1.961 178.371 176.300 0.183 0.000 0.997 54 D CA 1.987 56.081 54.000 0.157 0.000 0.840 54 D CB -0.463 40.400 40.800 0.105 0.000 0.947 54 D HN 0.441 nan 8.370 nan 0.000 0.452 55 H N 0.456 119.568 119.070 0.070 0.000 2.395 55 H HA -0.029 4.531 4.556 0.007 0.000 0.299 55 H C 1.713 177.060 175.328 0.033 0.000 1.070 55 H CA 1.621 57.691 56.048 0.036 0.000 1.356 55 H CB 0.079 29.842 29.762 0.002 0.000 1.401 55 H HN -0.118 nan 8.280 nan 0.000 0.524 56 E N -0.448 119.619 120.200 -0.222 0.000 2.150 56 E HA -0.152 4.202 4.350 0.007 0.000 0.193 56 E C 1.876 178.414 176.600 -0.103 0.000 0.985 56 E CA 1.033 57.276 56.400 -0.263 0.000 0.814 56 E CB -0.515 29.093 29.700 -0.152 0.000 0.752 56 E HN 0.707 nan 8.360 nan 0.000 0.466 57 Y N -0.188 120.060 120.300 -0.086 0.000 2.243 57 Y HA -0.121 4.434 4.550 0.009 0.000 0.293 57 Y C 2.499 178.366 175.900 -0.055 0.000 1.124 57 Y CA 1.544 59.611 58.100 -0.055 0.000 1.159 57 Y CB -0.297 38.150 38.460 -0.021 0.000 1.008 57 Y HN 0.080 nan 8.280 nan 0.000 0.527 58 S N 0.626 116.307 115.700 -0.032 0.000 2.419 58 S HA -0.123 4.352 4.470 0.007 0.000 0.235 58 S C 0.773 175.299 174.600 -0.124 0.000 1.019 58 S CA 0.940 59.095 58.200 -0.076 0.000 0.982 58 S CB -1.171 62.064 63.200 0.058 0.000 0.789 58 S HN 0.440 nan 8.310 nan 0.000 0.490 62 L N 2.517 123.775 121.223 0.058 0.000 2.313 62 L HA -0.082 4.262 4.340 0.007 0.000 0.214 62 L C 2.287 179.210 176.870 0.088 0.000 1.119 62 L CA 0.916 55.873 54.840 0.194 0.000 0.809 62 L CB -0.415 41.775 42.059 0.219 0.000 0.933 62 L HN 0.716 nan 8.230 nan 0.000 0.449 63 H N -1.357 117.737 119.070 0.040 0.000 2.545 63 H HA -0.045 4.515 4.556 0.007 0.000 0.282 63 H C 1.073 176.347 175.328 -0.091 0.000 1.020 63 H CA 0.722 56.765 56.048 -0.008 0.000 1.243 63 H CB -0.399 29.343 29.762 -0.034 0.000 1.377 63 H HN 0.353 nan 8.280 nan 0.000 0.581 64 N N 0.442 118.696 118.700 -0.744 0.000 2.494 64 N HA -0.029 4.715 4.740 0.007 0.000 0.182 64 N C -0.285 174.858 175.510 -0.613 0.000 1.076 64 N CA 0.114 52.675 53.050 -0.815 0.000 0.908 64 N CB -0.146 37.498 38.487 -1.404 0.000 0.967 64 N HN 0.136 nan 8.380 nan 0.000 0.449 65 F N 0.672 120.509 119.950 -0.187 0.000 2.399 65 F HA 0.208 4.739 4.527 0.008 0.000 0.342 65 F C 0.974 176.775 175.800 0.001 0.000 1.106 65 F CA -0.581 57.416 58.000 -0.006 0.000 1.196 65 F CB 1.079 40.127 39.000 0.079 0.000 1.163 65 F HN -0.298 nan 8.300 nan 0.000 0.547 66 S N 4.994 120.863 115.700 0.282 0.000 2.571 66 S HA 0.757 5.231 4.470 0.007 0.000 0.284 66 S C -1.171 173.546 174.600 0.196 0.000 1.128 66 S CA -0.651 57.701 58.200 0.253 0.000 0.970 66 S CB 0.534 63.892 63.200 0.263 0.000 1.039 66 S HN 0.473 nan 8.310 nan 0.000 0.485 67 I N 4.522 125.156 120.570 0.107 0.000 2.447 67 I HA 0.489 4.663 4.170 0.007 0.000 0.287 67 I C -1.335 174.677 176.117 -0.175 0.000 1.023 67 I CA -0.801 60.469 61.300 -0.049 0.000 1.083 67 I CB 1.859 39.772 38.000 -0.145 0.000 1.245 67 I HN 0.540 nan 8.210 nan 0.000 0.434 68 I N 4.648 125.075 120.570 -0.238 0.000 2.465 68 I HA 0.266 4.440 4.170 0.007 0.000 0.291 68 I C 0.061 176.035 176.117 -0.237 0.000 1.014 68 I CA -0.204 60.877 61.300 -0.365 0.000 1.093 68 I CB 2.090 39.809 38.000 -0.469 0.000 1.267 68 I HN 0.405 nan 8.210 nan 0.000 0.431 69 S N 4.491 120.058 115.700 -0.221 0.000 2.520 69 S HA 0.684 5.158 4.470 0.007 0.000 0.324 69 S C 0.634 175.221 174.600 -0.021 0.000 1.069 69 S CA 0.341 58.506 58.200 -0.058 0.000 1.121 69 S CB 0.088 63.309 63.200 0.034 0.000 0.971 69 S HN 1.143 nan 8.310 nan 0.000 0.463 70 G N 4.330 113.125 108.800 -0.009 0.000 2.889 70 G HA2 -0.298 3.667 3.960 0.007 0.000 0.308 70 G HA3 -0.298 3.667 3.960 0.007 0.000 0.308 70 G C 0.810 175.680 174.900 -0.050 0.000 1.248 70 G CA 0.664 45.764 45.100 -0.000 0.000 0.982 70 G HN 0.842 nan 8.290 nan 0.000 0.571 71 T N 1.663 116.193 114.554 -0.040 0.000 3.085 71 T HA 0.659 5.013 4.350 0.007 0.000 0.264 71 T C 0.495 175.134 174.700 -0.101 0.000 1.019 71 T CA 1.446 63.507 62.100 -0.064 0.000 0.910 71 T CB -0.263 68.605 68.868 -0.001 0.000 1.059 71 T HN 1.418 nan 8.240 nan 0.000 0.542 72 A N 0.659 123.404 122.820 -0.125 0.000 2.337 72 A HA 0.776 5.100 4.320 0.007 0.000 0.329 72 A C -0.974 176.492 177.584 -0.197 0.000 1.146 72 A CA -0.521 51.475 52.037 -0.068 0.000 0.800 72 A CB 0.613 19.625 19.000 0.020 0.000 1.220 72 A HN 0.353 nan 8.150 nan 0.000 0.472 73 F N 1.323 121.248 119.950 -0.042 0.000 2.394 73 F HA 0.471 5.002 4.527 0.007 0.000 0.340 73 F C 0.016 175.749 175.800 -0.111 0.000 1.105 73 F CA -0.264 57.696 58.000 -0.068 0.000 1.124 73 F CB 1.391 40.369 39.000 -0.036 0.000 1.145 73 F HN 0.266 nan 8.300 nan 0.000 0.505 74 L N 2.591 123.802 121.223 -0.020 0.000 2.295 74 L HA 0.517 4.861 4.340 0.007 0.000 0.285 74 L C 0.394 177.240 176.870 -0.040 0.000 1.035 74 L CA -0.523 54.233 54.840 -0.140 0.000 0.806 74 L CB 1.407 43.216 42.059 -0.417 0.000 1.214 74 L HN 0.652 nan 8.230 nan 0.000 0.426 75 G N 3.428 112.213 108.800 -0.025 0.000 2.350 75 G HA2 0.465 4.429 3.960 0.007 0.000 0.306 75 G HA3 0.465 4.429 3.960 0.007 0.000 0.306 75 G C -0.445 174.444 174.900 -0.018 0.000 1.094 75 G CA -0.324 44.779 45.100 0.005 0.000 0.953 75 G HN 0.362 nan 8.290 nan 0.000 0.420 76 V N 3.180 123.090 119.914 -0.008 0.000 2.555 76 V HA 0.137 4.261 4.120 0.007 0.000 0.286 76 V C 1.382 177.481 176.094 0.009 0.000 1.044 76 V CA 0.286 62.570 62.300 -0.027 0.000 1.026 76 V CB 1.360 33.178 31.823 -0.008 0.000 0.981 76 V HN 0.769 nan 8.190 nan 0.000 0.480 77 V N 1.604 121.517 119.914 -0.002 0.000 3.562 77 V HA 0.734 4.858 4.120 0.007 0.000 0.270 77 V C 0.596 176.702 176.094 0.019 0.000 1.418 77 V CA 0.768 63.077 62.300 0.015 0.000 1.033 77 V CB 0.349 32.180 31.823 0.013 0.000 0.820 77 V HN 0.953 nan 8.190 nan 0.000 0.441 78 G N -0.713 108.090 108.800 0.005 0.000 2.673 78 G HA2 0.839 4.803 3.960 0.007 0.000 0.292 78 G HA3 0.839 4.803 3.960 0.007 0.000 0.292 78 G C -1.477 173.423 174.900 0.000 0.000 1.450 78 G CA -0.142 44.968 45.100 0.017 0.000 0.837 78 G HN 1.213 nan 8.290 nan 0.000 0.505 79 A N 0.085 122.936 122.820 0.051 0.000 2.540 79 A HA 0.955 5.279 4.320 0.007 0.000 0.297 79 A C -0.127 177.571 177.584 0.190 0.000 1.056 79 A CA 0.200 52.278 52.037 0.068 0.000 0.700 79 A CB 1.533 20.583 19.000 0.083 0.000 1.280 79 A HN 1.971 nan 8.150 nan 0.000 0.398 83 G N 1.393 110.107 108.800 -0.142 0.000 2.574 83 G HA2 -0.390 3.574 3.960 0.007 0.000 0.301 83 G HA3 -0.390 3.574 3.960 0.007 0.000 0.301 83 G C 0.855 175.614 174.900 -0.234 0.000 1.166 83 G CA 1.463 46.458 45.100 -0.175 0.000 0.971 83 G HN 1.021 nan 8.290 nan 0.000 0.542 84 V N -0.500 119.273 119.914 -0.236 0.000 3.271 84 V HA 0.623 4.747 4.120 0.007 0.000 0.327 84 V C 0.900 176.841 176.094 -0.255 0.000 1.389 84 V CA 1.289 63.418 62.300 -0.285 0.000 1.156 84 V CB -0.546 31.133 31.823 -0.240 0.000 1.103 84 V HN 1.697 nan 8.190 nan 0.000 0.453 85 T N -1.786 112.646 114.554 -0.203 0.000 2.883 85 T HA 0.813 5.167 4.350 0.007 0.000 0.284 85 T C -1.100 173.540 174.700 -0.100 0.000 1.041 85 T CA -0.856 61.152 62.100 -0.153 0.000 1.007 85 T CB 2.372 71.172 68.868 -0.112 0.000 1.220 85 T HN 0.142 nan 8.240 nan 0.000 0.552 86 L N 0.539 121.720 121.223 -0.069 0.000 2.409 86 L HA 0.540 4.884 4.340 0.007 0.000 0.272 86 L C -0.718 176.095 176.870 -0.094 0.000 0.980 86 L CA -0.583 54.230 54.840 -0.045 0.000 0.826 86 L CB 1.944 43.980 42.059 -0.038 0.000 1.268 86 L HN 0.732 nan 8.230 nan 0.000 0.407 87 K N 5.878 126.222 120.400 -0.093 0.000 2.266 87 K HA 0.516 4.840 4.320 0.007 0.000 0.274 87 K C -0.819 175.658 176.600 -0.205 0.000 1.090 87 K CA -0.125 55.985 56.287 -0.295 0.000 0.925 87 K CB 0.713 32.991 32.500 -0.369 0.000 1.225 87 K HN 0.483 nan 8.250 nan 0.000 0.458 88 I N 3.539 123.954 120.570 -0.260 0.000 2.297 88 I HA 0.136 4.310 4.170 0.007 0.000 0.291 88 I C 0.217 176.215 176.117 -0.199 0.000 1.033 88 I CA -0.700 60.448 61.300 -0.253 0.000 1.253 88 I CB 0.840 38.592 38.000 -0.413 0.000 1.396 88 I HN 0.320 nan 8.210 nan 0.000 0.476 89 K N 6.269 126.593 120.400 -0.127 0.000 2.368 89 K HA 0.371 4.695 4.320 0.007 0.000 0.282 89 K C -0.520 176.043 176.600 -0.063 0.000 1.035 89 K CA -0.228 56.016 56.287 -0.072 0.000 0.973 89 K CB 0.715 33.194 32.500 -0.034 0.000 0.957 89 K HN 0.525 nan 8.250 nan 0.000 0.474 90 V N 0.425 120.321 119.914 -0.030 0.000 3.102 90 V HA 0.398 4.522 4.120 0.007 0.000 0.312 90 V C 0.622 176.736 176.094 0.033 0.000 1.135 90 V CA -0.404 61.876 62.300 -0.032 0.000 1.022 90 V CB 1.825 33.580 31.823 -0.113 0.000 1.056 90 V HN 0.799 nan 8.190 nan 0.000 0.436 91 S N 0.032 115.751 115.700 0.032 0.000 2.425 91 S HA 0.067 4.542 4.470 0.007 0.000 0.225 91 S C 0.702 175.363 174.600 0.101 0.000 1.024 91 S CA 0.166 58.400 58.200 0.056 0.000 0.951 91 S CB -0.454 62.771 63.200 0.041 0.000 0.796 91 S HN 0.857 nan 8.310 nan 0.000 0.498 92 Q N 2.137 122.018 119.800 0.136 0.000 2.314 92 Q HA 0.470 4.814 4.340 0.007 0.000 0.258 92 Q C -0.509 175.750 176.000 0.433 0.000 0.954 92 Q CA 0.389 56.348 55.803 0.260 0.000 0.890 92 Q CB 0.672 29.578 28.738 0.280 0.000 1.210 92 Q HN 0.121 nan 8.270 nan 0.000 0.410 93 T N 2.672 117.405 114.554 0.299 0.000 2.837 93 T HA 0.281 4.636 4.350 0.007 0.000 0.285 93 T C 0.104 174.749 174.700 -0.091 0.000 0.984 93 T CA -0.667 61.523 62.100 0.151 0.000 1.049 93 T CB 0.695 69.590 68.868 0.045 0.000 0.947 93 T HN 0.482 nan 8.240 nan 0.000 0.472 97 T N 6.399 120.917 114.554 -0.060 0.000 2.709 97 T HA 0.048 4.402 4.350 0.007 0.000 0.269 97 T C -1.909 172.858 174.700 0.112 0.000 1.008 97 T CA -0.198 61.906 62.100 0.006 0.000 1.194 97 T CB 0.750 69.608 68.868 -0.017 0.000 0.986 97 T HN 0.192 nan 8.240 nan 0.000 0.508 98 P HA 0.246 nan 4.420 nan 0.000 0.276 98 P C 0.135 177.489 177.300 0.089 0.000 1.244 98 P CA -0.828 62.354 63.100 0.138 0.000 0.801 98 P CB 0.745 32.513 31.700 0.113 0.000 1.006 99 R N 1.794 122.260 120.500 -0.056 0.000 2.566 99 R HA 0.024 4.368 4.340 0.007 0.000 0.273 99 R C 0.611 176.843 176.300 -0.113 0.000 0.981 99 R CA 1.028 57.041 56.100 -0.144 0.000 1.091 99 R CB -0.245 29.956 30.300 -0.164 0.000 0.924 99 R HN 0.795 nan 8.270 nan 0.000 0.411 100 H N -1.129 117.841 119.070 -0.166 0.000 2.987 100 H HA 0.387 4.946 4.556 0.005 0.000 0.316 100 H C -1.740 173.418 175.328 -0.283 0.000 1.380 100 H CA -0.824 55.080 56.048 -0.240 0.000 1.160 100 H CB 1.350 31.006 29.762 -0.177 0.000 1.865 100 H HN 0.651 nan 8.280 nan 0.000 0.521 101 S N 0.439 116.038 115.700 -0.169 0.000 2.705 101 S HA 0.727 5.201 4.470 0.007 0.000 0.280 101 S C -1.589 172.734 174.600 -0.462 0.000 1.174 101 S CA -0.914 57.145 58.200 -0.234 0.000 0.823 101 S CB 1.868 65.014 63.200 -0.090 0.000 1.162 101 S HN 0.400 nan 8.310 nan 0.000 0.487 102 F N 0.330 120.335 119.950 0.092 0.000 2.507 102 F HA 0.697 5.225 4.527 0.001 0.000 0.325 102 F C 0.710 176.557 175.800 0.078 0.000 1.116 102 F CA -0.644 57.405 58.000 0.083 0.000 0.930 102 F CB 2.031 41.068 39.000 0.062 0.000 1.146 102 F HN 0.358 nan 8.300 nan 0.000 0.447 103 R N 0.741 121.383 120.500 0.237 0.000 2.795 103 R HA 0.545 4.889 4.340 0.007 0.000 0.275 103 R C -1.177 175.245 176.300 0.204 0.000 0.981 103 R CA -0.939 55.265 56.100 0.173 0.000 0.917 103 R CB 2.676 33.040 30.300 0.106 0.000 1.202 103 R HN 0.546 nan 8.270 nan 0.000 0.469 104 T N 3.356 118.013 114.554 0.171 0.000 2.771 104 T HA 0.338 4.692 4.350 0.007 0.000 0.291 104 T C 0.426 175.289 174.700 0.272 0.000 0.954 104 T CA -0.477 61.748 62.100 0.208 0.000 1.045 104 T CB 0.518 69.441 68.868 0.092 0.000 0.917 104 T HN 0.222 nan 8.240 nan 0.000 0.484 105 L N 3.445 124.901 121.223 0.390 0.000 2.452 105 L HA 0.382 4.726 4.340 0.007 0.000 0.267 105 L C 0.880 177.963 176.870 0.355 0.000 1.188 105 L CA -0.308 54.662 54.840 0.216 0.000 0.821 105 L CB 0.388 42.398 42.059 -0.082 0.000 1.102 105 L HN 0.446 nan 8.230 nan 0.000 0.470 106 K N 0.562 121.105 120.400 0.238 0.000 2.211 106 K HA 0.420 4.744 4.320 0.007 0.000 0.237 106 K C -0.412 176.242 176.600 0.090 0.000 1.002 106 K CA -0.897 55.555 56.287 0.275 0.000 0.885 106 K CB 1.341 33.942 32.500 0.169 0.000 1.136 106 K HN 0.463 nan 8.250 nan 0.000 0.448 107 S N 0.639 116.277 115.700 -0.103 0.000 2.626 107 S HA 0.085 4.559 4.470 0.007 0.000 0.303 107 S C 1.150 175.668 174.600 -0.135 0.000 1.256 107 S CA 0.904 58.902 58.200 -0.337 0.000 1.069 107 S CB -0.170 62.824 63.200 -0.343 0.000 0.807 107 S HN 0.947 nan 8.310 nan 0.000 0.500 108 G N 2.332 111.052 108.800 -0.133 0.000 2.148 108 G HA2 -0.268 3.697 3.960 0.007 0.000 0.254 108 G HA3 -0.268 3.697 3.960 0.007 0.000 0.254 108 G C -0.193 174.701 174.900 -0.009 0.000 0.981 108 G CA 0.278 45.342 45.100 -0.061 0.000 0.670 108 G HN 0.691 nan 8.290 nan 0.000 0.528 109 E N 0.319 120.528 120.200 0.014 0.000 2.313 109 E HA 0.505 4.859 4.350 0.007 0.000 0.276 109 E C 1.095 177.757 176.600 0.104 0.000 1.031 109 E CA 0.260 56.689 56.400 0.048 0.000 0.857 109 E CB 0.620 30.351 29.700 0.052 0.000 1.040 109 E HN 0.400 nan 8.360 nan 0.000 0.408 110 G N 2.857 111.706 108.800 0.082 0.000 2.444 110 G HA2 0.479 4.443 3.960 0.007 0.000 0.268 110 G HA3 0.479 4.443 3.960 0.007 0.000 0.268 110 G C -0.810 174.200 174.900 0.182 0.000 1.203 110 G CA -0.314 44.828 45.100 0.071 0.000 0.835 110 G HN 0.504 nan 8.290 nan 0.000 0.543 111 F N -0.872 118.982 119.950 -0.159 0.000 2.923 111 F HA 0.598 5.131 4.527 0.011 0.000 0.323 111 F C -0.698 174.906 175.800 -0.327 0.000 1.189 111 F CA -1.694 56.178 58.000 -0.214 0.000 0.930 111 F CB 1.323 40.231 39.000 -0.153 0.000 1.414 111 F HN 0.326 nan 8.300 nan 0.000 0.496 112 N N 1.321 119.733 118.700 -0.481 0.000 2.370 112 N HA 0.517 5.261 4.740 0.007 0.000 0.303 112 N C -1.524 173.609 175.510 -0.628 0.000 1.103 112 N CA -0.447 52.143 53.050 -0.767 0.000 0.848 112 N CB 2.703 40.522 38.487 -1.114 0.000 1.235 112 N HN 0.382 nan 8.380 nan 0.000 0.496 113 I N 1.989 122.131 120.570 -0.713 0.000 2.474 113 I HA 0.293 4.467 4.170 0.007 0.000 0.294 113 I C -0.499 175.471 176.117 -0.245 0.000 1.005 113 I CA -0.708 60.301 61.300 -0.484 0.000 1.113 113 I CB 1.996 39.405 38.000 -0.984 0.000 1.289 113 I HN 0.309 nan 8.210 nan 0.000 0.436 114 L N 6.702 128.006 121.223 0.135 0.000 2.295 114 L HA 0.591 4.936 4.340 0.007 0.000 0.281 114 L C 0.138 177.109 176.870 0.168 0.000 1.018 114 L CA -0.230 54.715 54.840 0.174 0.000 0.841 114 L CB 1.033 43.229 42.059 0.229 0.000 1.218 114 L HN 0.657 nan 8.230 nan 0.000 0.424 115 A N 4.951 127.886 122.820 0.192 0.000 2.354 115 A HA 0.564 4.888 4.320 0.007 0.000 0.281 115 A C -0.345 177.336 177.584 0.163 0.000 1.174 115 A CA -0.288 51.907 52.037 0.263 0.000 0.828 115 A CB -0.264 18.991 19.000 0.424 0.000 1.099 115 A HN 0.791 nan 8.150 nan 0.000 0.516 116 C N 1.674 120.944 119.300 -0.050 0.000 2.561 116 C HA 0.683 5.147 4.460 0.007 0.000 0.319 116 C C 0.434 175.155 174.990 -0.449 0.000 1.198 116 C CA -0.327 58.651 59.018 -0.068 0.000 1.665 116 C CB 0.554 28.291 27.740 -0.004 0.000 2.258 116 C HN 0.976 nan 8.230 nan 0.000 0.493 117 Y N -0.008 120.349 120.300 0.096 0.000 2.740 117 Y HA 0.201 4.756 4.550 0.008 0.000 0.257 117 Y C 1.426 177.367 175.900 0.069 0.000 1.064 117 Y CA 0.427 58.577 58.100 0.085 0.000 1.351 117 Y CB 0.141 38.650 38.460 0.081 0.000 1.439 117 Y HN 0.547 nan 8.280 nan 0.000 0.488 118 D N -0.343 120.167 120.400 0.183 0.000 3.035 118 D HA 0.273 4.917 4.640 0.007 0.000 0.290 118 D C 0.829 177.170 176.300 0.069 0.000 1.360 118 D CA 0.528 54.597 54.000 0.115 0.000 0.862 118 D CB -0.200 40.663 40.800 0.105 0.000 1.078 118 D HN 0.487 nan 8.370 nan 0.000 0.487 119 G N 0.303 109.138 108.800 0.058 0.000 2.153 119 G HA2 -0.264 3.700 3.960 0.007 0.000 0.252 119 G HA3 -0.264 3.700 3.960 0.007 0.000 0.252 119 G C 0.296 175.230 174.900 0.056 0.000 0.994 119 G CA 0.286 45.412 45.100 0.044 0.000 0.698 119 G HN 0.486 nan 8.290 nan 0.000 0.521 120 C N 0.505 119.853 119.300 0.080 0.000 2.441 120 C HA 0.848 5.313 4.460 0.007 0.000 0.318 120 C C 0.911 175.968 174.990 0.113 0.000 1.222 120 C CA -0.654 58.415 59.018 0.085 0.000 1.474 120 C CB 1.038 28.827 27.740 0.083 0.000 2.125 120 C HN 1.321 nan 8.230 nan 0.000 0.479 121 A N 2.674 125.551 122.820 0.095 0.000 2.548 121 A HA 0.288 4.612 4.320 0.007 0.000 0.247 121 A C 0.933 178.597 177.584 0.134 0.000 1.067 121 A CA 0.530 52.635 52.037 0.112 0.000 0.757 121 A CB 0.300 19.349 19.000 0.082 0.000 0.996 121 A HN 0.923 nan 8.150 nan 0.000 0.504 122 Q N 1.357 121.270 119.800 0.189 0.000 2.369 122 Q HA 0.234 4.578 4.340 0.007 0.000 0.254 122 Q C 0.729 176.827 176.000 0.164 0.000 0.858 122 Q CA 1.129 57.043 55.803 0.186 0.000 0.961 122 Q CB 1.171 30.070 28.738 0.267 0.000 1.119 122 Q HN 0.963 nan 8.270 nan 0.000 0.538 123 G N -0.031 108.886 108.800 0.195 0.000 2.677 123 G HA2 0.517 4.481 3.960 0.007 0.000 0.291 123 G HA3 0.517 4.481 3.960 0.007 0.000 0.291 123 G C -1.965 173.058 174.900 0.205 0.000 1.435 123 G CA -0.293 44.919 45.100 0.188 0.000 0.826 123 G HN -0.013 nan 8.290 nan 0.000 0.491 124 V N 0.366 120.399 119.914 0.198 0.000 2.808 124 V HA 0.935 5.059 4.120 0.007 0.000 0.308 124 V C -1.690 174.497 176.094 0.156 0.000 1.099 124 V CA -0.995 61.378 62.300 0.123 0.000 0.920 124 V CB 1.343 33.237 31.823 0.118 0.000 1.014 124 V HN 1.562 nan 8.190 nan 0.000 0.425 125 F N 3.142 123.053 119.950 -0.065 0.000 2.678 125 F HA 0.921 5.453 4.527 0.008 0.000 0.308 125 F C -0.031 175.626 175.800 -0.238 0.000 1.118 125 F CA -0.521 57.397 58.000 -0.136 0.000 0.959 125 F CB 1.129 40.034 39.000 -0.158 0.000 1.305 125 F HN 0.799 nan 8.300 nan 0.000 0.443 126 G N 1.183 109.927 108.800 -0.094 0.000 2.372 126 G HA2 0.599 4.564 3.960 0.007 0.000 0.283 126 G HA3 0.599 4.564 3.960 0.007 0.000 0.283 126 G C -1.093 173.657 174.900 -0.249 0.000 1.177 126 G CA -0.489 44.452 45.100 -0.265 0.000 0.842 126 G HN 1.265 nan 8.290 nan 0.000 0.503 127 V N -0.014 119.605 119.914 -0.492 0.000 3.078 127 V HA 0.595 4.720 4.120 0.007 0.000 0.311 127 V C -0.448 175.400 176.094 -0.410 0.000 1.138 127 V CA -1.592 60.458 62.300 -0.417 0.000 1.007 127 V CB 1.919 33.436 31.823 -0.510 0.000 1.045 127 V HN 0.662 nan 8.190 nan 0.000 0.432 131 T N 0.748 115.116 114.554 -0.310 0.000 2.721 131 T HA -0.186 4.168 4.350 0.007 0.000 0.268 131 T C 1.126 175.547 174.700 -0.466 0.000 1.038 131 T CA 2.346 64.205 62.100 -0.403 0.000 1.145 131 T CB -0.329 68.411 68.868 -0.215 0.000 0.858 131 T HN 0.609 nan 8.240 nan 0.000 0.459 132 N N -0.787 117.783 118.700 -0.217 0.000 2.313 132 N HA 0.017 4.762 4.740 0.007 0.000 0.207 132 N C -0.340 175.315 175.510 0.242 0.000 1.141 132 N CA -0.230 52.825 53.050 0.009 0.000 0.830 132 N CB -1.007 37.539 38.487 0.099 0.000 1.008 132 N HN 0.618 nan 8.380 nan 0.000 0.481 133 W N -0.513 120.893 121.300 0.177 0.000 4.141 133 W HA -0.266 4.399 4.660 0.008 0.000 0.336 133 W C -0.223 176.485 176.519 0.315 0.000 1.258 133 W CA 0.634 58.125 57.345 0.243 0.000 0.747 133 W CB -2.592 27.040 29.460 0.286 0.000 2.338 133 W HN 0.333 nan 8.180 nan 0.000 1.410 134 T N -1.835 112.927 114.554 0.346 0.000 2.888 134 T HA 0.871 5.225 4.350 0.007 0.000 0.288 134 T C -0.029 174.810 174.700 0.233 0.000 1.063 134 T CA -0.666 61.607 62.100 0.288 0.000 1.010 134 T CB 2.614 71.581 68.868 0.166 0.000 1.214 134 T HN 0.511 nan 8.240 nan 0.000 0.533 135 I N -3.279 117.456 120.570 0.275 0.000 2.892 135 I HA 0.864 5.038 4.170 0.007 0.000 0.306 135 I C 0.085 176.322 176.117 0.201 0.000 1.078 135 I CA -1.876 59.553 61.300 0.214 0.000 1.032 135 I CB 1.838 39.982 38.000 0.241 0.000 1.229 135 I HN 0.864 nan 8.210 nan 0.000 0.435 136 R N 3.140 123.699 120.500 0.098 0.000 2.419 136 R HA 0.671 5.015 4.340 0.007 0.000 0.305 136 R C 0.057 176.412 176.300 0.090 0.000 1.242 136 R CA 0.074 56.215 56.100 0.069 0.000 1.105 136 R CB -0.415 29.863 30.300 -0.035 0.000 1.116 136 R HN 1.028 nan 8.270 nan 0.000 0.523 137 G N -0.376 108.625 108.800 0.335 0.000 2.606 137 G HA2 0.492 4.456 3.960 0.007 0.000 0.262 137 G HA3 0.492 4.456 3.960 0.007 0.000 0.262 137 G C -0.280 174.411 174.900 -0.348 0.000 1.394 137 G CA 0.285 45.289 45.100 -0.160 0.000 1.044 137 G HN 1.044 nan 8.290 nan 0.000 0.553 138 S N -0.801 114.347 115.700 -0.919 0.000 2.775 138 S HA 0.686 5.160 4.470 0.007 0.000 0.277 138 S C -1.661 172.503 174.600 -0.726 0.000 1.156 138 S CA -0.740 57.122 58.200 -0.563 0.000 1.081 138 S CB -0.041 62.868 63.200 -0.485 0.000 1.054 138 S HN 0.333 nan 8.310 nan 0.000 0.482 139 F N 3.998 123.910 119.950 -0.063 0.000 2.599 139 F HA 0.680 5.211 4.527 0.007 0.000 0.311 139 F C 0.389 176.273 175.800 0.139 0.000 1.076 139 F CA -1.036 56.969 58.000 0.008 0.000 0.937 139 F CB 1.600 40.435 39.000 -0.275 0.000 1.282 139 F HN 0.588 nan 8.300 nan 0.000 0.460 140 I N -1.547 119.300 120.570 0.462 0.000 3.814 140 I HA 0.563 4.737 4.170 0.007 0.000 0.268 140 I C -0.499 175.842 176.117 0.375 0.000 1.133 140 I CA -1.045 60.447 61.300 0.321 0.000 1.236 140 I CB 0.847 38.937 38.000 0.150 0.000 1.379 140 I HN 0.375 nan 8.210 nan 0.000 0.463 141 N N 1.024 119.884 118.700 0.267 0.000 2.468 141 N HA 0.192 4.936 4.740 0.007 0.000 0.265 141 N C 0.678 176.384 175.510 0.327 0.000 1.199 141 N CA 1.683 54.876 53.050 0.239 0.000 0.928 141 N CB 0.850 39.432 38.487 0.157 0.000 1.059 141 N HN 0.996 nan 8.380 nan 0.000 0.467 142 G N 2.017 110.968 108.800 0.253 0.000 2.175 142 G HA2 -0.268 3.696 3.960 0.007 0.000 0.244 142 G HA3 -0.268 3.696 3.960 0.007 0.000 0.244 142 G C 0.880 175.770 174.900 -0.017 0.000 0.982 142 G CA 0.524 45.747 45.100 0.206 0.000 0.641 142 G HN 0.821 nan 8.290 nan 0.000 0.527 143 A N -0.432 122.321 122.820 -0.112 0.000 2.066 143 A HA 0.316 4.640 4.320 0.007 0.000 0.218 143 A C 1.750 179.176 177.584 -0.262 0.000 1.157 143 A CA 1.332 53.090 52.037 -0.465 0.000 0.670 143 A CB -0.454 18.327 19.000 -0.365 0.000 0.804 143 A HN 1.152 nan 8.150 nan 0.000 0.453 144 C N -0.001 119.289 119.300 -0.017 0.000 2.538 144 C HA 0.388 4.852 4.460 0.007 0.000 0.408 144 C C 1.909 176.894 174.990 -0.008 0.000 1.421 144 C CA 0.986 60.050 59.018 0.077 0.000 1.642 144 C CB -0.884 26.948 27.740 0.153 0.000 2.553 144 C HN 1.214 nan 8.230 nan 0.000 0.604 145 G N 3.135 111.926 108.800 -0.015 0.000 2.217 145 G HA2 -0.226 3.738 3.960 0.007 0.000 0.246 145 G HA3 -0.226 3.738 3.960 0.007 0.000 0.246 145 G C 0.300 175.231 174.900 0.051 0.000 0.990 145 G CA 0.201 45.290 45.100 -0.019 0.000 0.627 145 G HN 0.788 nan 8.290 nan 0.000 0.522 146 S N 3.368 119.094 115.700 0.045 0.000 2.563 146 S HA 0.409 4.884 4.470 0.007 0.000 0.294 146 S C -1.698 173.074 174.600 0.286 0.000 1.279 146 S CA 0.374 58.641 58.200 0.111 0.000 1.069 146 S CB 1.216 64.435 63.200 0.032 0.000 0.828 146 S HN 0.510 nan 8.310 nan 0.000 0.497 147 P HA 0.375 nan 4.420 nan 0.000 0.292 147 P C -0.365 177.315 177.300 0.634 0.000 1.283 147 P CA -0.528 62.898 63.100 0.545 0.000 0.835 147 P CB 1.123 33.119 31.700 0.492 0.000 1.017 148 G N 2.393 111.664 108.800 0.784 0.000 2.371 148 G HA2 0.656 4.620 3.960 0.007 0.000 0.326 148 G HA3 0.656 4.620 3.960 0.007 0.000 0.326 148 G C -1.455 173.858 174.900 0.687 0.000 1.127 148 G CA -0.582 44.956 45.100 0.730 0.000 0.885 148 G HN 0.605 nan 8.290 nan 0.000 0.477 149 Y N -0.567 119.928 120.300 0.326 0.000 2.638 149 Y HA 0.698 5.251 4.550 0.005 0.000 0.335 149 Y C -1.134 174.787 175.900 0.036 0.000 1.155 149 Y CA -1.669 56.474 58.100 0.073 0.000 1.046 149 Y CB 1.452 39.858 38.460 -0.089 0.000 1.303 149 Y HN 0.401 nan 8.280 nan 0.000 0.460 150 N N 1.169 119.877 118.700 0.014 0.000 2.229 150 N HA 0.552 5.296 4.740 0.007 0.000 0.298 150 N C -1.769 173.748 175.510 0.012 0.000 1.114 150 N CA -0.691 52.342 53.050 -0.029 0.000 0.776 150 N CB 2.666 41.136 38.487 -0.029 0.000 1.501 150 N HN 0.766 nan 8.380 nan 0.000 0.474 151 L N 1.640 122.879 121.223 0.026 0.000 2.272 151 L HA 0.555 4.899 4.340 0.007 0.000 0.289 151 L C 0.199 177.042 176.870 -0.045 0.000 1.032 151 L CA -0.321 54.504 54.840 -0.025 0.000 0.810 151 L CB 0.918 42.986 42.059 0.015 0.000 1.205 151 L HN 0.215 nan 8.230 nan 0.000 0.422 152 K N 2.784 123.137 120.400 -0.078 0.000 2.557 152 K HA 0.232 4.556 4.320 0.007 0.000 0.257 152 K C -0.607 175.945 176.600 -0.080 0.000 0.933 152 K CA -0.798 55.452 56.287 -0.062 0.000 0.820 152 K CB 2.069 34.541 32.500 -0.047 0.000 1.330 152 K HN 0.660 nan 8.250 nan 0.000 0.432 153 N N 0.909 119.570 118.700 -0.065 0.000 2.725 153 N HA -0.244 4.500 4.740 0.007 0.000 0.249 153 N C 0.351 175.804 175.510 -0.095 0.000 1.103 153 N CA 0.554 53.563 53.050 -0.068 0.000 0.707 153 N CB -0.721 37.729 38.487 -0.061 0.000 1.043 153 N HN 1.056 nan 8.380 nan 0.000 0.553 154 G N 0.109 108.839 108.800 -0.116 0.000 2.249 154 G HA2 -0.335 3.629 3.960 0.007 0.000 0.273 154 G HA3 -0.335 3.629 3.960 0.007 0.000 0.273 154 G C -0.105 174.659 174.900 -0.226 0.000 1.036 154 G CA 1.260 46.259 45.100 -0.168 0.000 0.824 154 G HN 0.892 nan 8.290 nan 0.000 0.504 155 E N -1.985 118.084 120.200 -0.219 0.000 2.456 155 E HA 0.731 5.085 4.350 0.007 0.000 0.276 155 E C -1.044 175.402 176.600 -0.257 0.000 0.981 155 E CA -1.238 55.020 56.400 -0.236 0.000 0.814 155 E CB 1.967 31.560 29.700 -0.177 0.000 1.382 155 E HN 0.334 nan 8.360 nan 0.000 0.459 156 V N 1.184 120.927 119.914 -0.285 0.000 2.384 156 V HA 0.310 4.434 4.120 0.007 0.000 0.287 156 V C -0.665 175.118 176.094 -0.519 0.000 1.020 156 V CA -0.643 61.411 62.300 -0.409 0.000 0.850 156 V CB 1.150 32.666 31.823 -0.510 0.000 0.987 156 V HN 0.680 nan 8.190 nan 0.000 0.436 157 E N 3.699 123.637 120.200 -0.436 0.000 2.146 157 E HA 0.477 4.831 4.350 0.007 0.000 0.282 157 E C -1.296 175.037 176.600 -0.444 0.000 0.989 157 E CA -0.340 55.858 56.400 -0.336 0.000 0.799 157 E CB 0.936 30.556 29.700 -0.133 0.000 1.088 157 E HN 0.506 nan 8.360 nan 0.000 0.397 158 F N 3.101 122.938 119.950 -0.188 0.000 2.408 158 F HA 0.175 4.704 4.527 0.003 0.000 0.344 158 F C 1.158 177.066 175.800 0.181 0.000 1.112 158 F CA -0.488 57.434 58.000 -0.130 0.000 1.096 158 F CB 1.264 39.842 39.000 -0.704 0.000 1.129 158 F HN 0.332 nan 8.300 nan 0.000 0.486 159 V N 0.540 120.778 119.914 0.540 0.000 3.359 159 V HA 0.389 4.513 4.120 0.007 0.000 0.270 159 V C -0.775 175.610 176.094 0.485 0.000 1.583 159 V CA -0.159 62.390 62.300 0.416 0.000 1.019 159 V CB -0.373 31.524 31.823 0.123 0.000 0.831 159 V HN 0.677 nan 8.190 nan 0.000 0.426 163 Q N 3.439 122.783 119.800 -0.760 0.000 2.644 163 Q HA 0.294 4.638 4.340 0.007 0.000 0.220 163 Q C 0.449 176.288 176.000 -0.268 0.000 0.866 163 Q CA 0.785 56.382 55.803 -0.344 0.000 0.915 163 Q CB 1.627 30.234 28.738 -0.219 0.000 1.191 163 Q HN 0.642 nan 8.270 nan 0.000 0.641 164 I N -2.174 118.189 120.570 -0.345 0.000 3.191 164 I HA 0.573 4.748 4.170 0.007 0.000 0.313 164 I C -1.212 174.936 176.117 0.051 0.000 1.193 164 I CA -0.987 60.251 61.300 -0.103 0.000 0.968 164 I CB 2.881 40.837 38.000 -0.073 0.000 1.262 164 I HN -0.079 nan 8.210 nan 0.000 0.456 165 E N 2.486 122.765 120.200 0.131 0.000 2.199 165 E HA 0.504 4.858 4.350 0.007 0.000 0.269 165 E C -1.581 175.032 176.600 0.021 0.000 0.899 165 E CA -0.767 55.743 56.400 0.183 0.000 0.772 165 E CB 1.869 31.742 29.700 0.289 0.000 1.155 165 E HN 0.477 nan 8.360 nan 0.000 0.408 166 L N 2.663 123.853 121.223 -0.055 0.000 2.448 166 L HA 0.355 4.699 4.340 0.007 0.000 0.258 166 L C 1.791 178.632 176.870 -0.048 0.000 1.104 166 L CA 0.504 55.294 54.840 -0.084 0.000 0.800 166 L CB 0.576 42.542 42.059 -0.156 0.000 1.241 166 L HN 0.906 nan 8.230 nan 0.000 0.472 167 G N -0.108 108.672 108.800 -0.033 0.000 2.556 167 G HA2 -0.333 3.632 3.960 0.007 0.000 0.220 167 G HA3 -0.333 3.632 3.960 0.007 0.000 0.220 167 G C 1.471 176.354 174.900 -0.028 0.000 1.156 167 G CA 1.483 46.572 45.100 -0.018 0.000 0.766 167 G HN 0.741 nan 8.290 nan 0.000 0.583 168 S N -0.274 115.401 115.700 -0.043 0.000 2.419 168 S HA 0.208 4.682 4.470 0.007 0.000 0.235 168 S C 2.096 176.651 174.600 -0.075 0.000 1.019 168 S CA 1.388 59.557 58.200 -0.052 0.000 0.982 168 S CB -0.392 62.775 63.200 -0.054 0.000 0.789 168 S HN 1.802 nan 8.310 nan 0.000 0.490 169 G N -0.072 108.665 108.800 -0.105 0.000 2.213 169 G HA2 -0.208 3.756 3.960 0.007 0.000 0.226 169 G HA3 -0.208 3.756 3.960 0.007 0.000 0.226 169 G C 0.183 174.853 174.900 -0.383 0.000 0.992 169 G CA 0.058 45.056 45.100 -0.171 0.000 0.632 169 G HN 0.682 nan 8.290 nan 0.000 0.511 170 S N 0.381 115.916 115.700 -0.275 0.000 2.592 170 S HA 0.613 5.087 4.470 0.007 0.000 0.271 170 S C -0.042 174.404 174.600 -0.257 0.000 1.326 170 S CA -0.176 57.864 58.200 -0.266 0.000 1.024 170 S CB 0.676 63.814 63.200 -0.103 0.000 0.921 170 S HN 0.518 nan 8.310 nan 0.000 0.527 171 H N -0.608 118.582 119.070 0.201 0.000 2.573 171 H HA 0.737 5.297 4.556 0.007 0.000 0.351 171 H C -0.845 174.650 175.328 0.279 0.000 1.163 171 H CA -0.894 55.356 56.048 0.337 0.000 1.205 171 H CB 1.352 31.517 29.762 0.672 0.000 1.605 171 H HN 0.268 nan 8.280 nan 0.000 0.525 172 V N 1.184 121.289 119.914 0.318 0.000 2.851 172 V HA 0.639 4.763 4.120 0.007 0.000 0.307 172 V C 0.146 176.269 176.094 0.050 0.000 1.129 172 V CA -0.739 61.707 62.300 0.244 0.000 0.932 172 V CB 1.946 33.794 31.823 0.041 0.000 1.024 172 V HN 0.993 nan 8.190 nan 0.000 0.426 173 G N 1.678 110.494 108.800 0.026 0.000 3.042 173 G HA2 0.853 4.817 3.960 0.007 0.000 0.278 173 G HA3 0.853 4.817 3.960 0.007 0.000 0.278 173 G C -0.613 174.116 174.900 -0.284 0.000 1.371 173 G CA -0.065 44.676 45.100 -0.598 0.000 1.009 173 G HN 1.037 nan 8.290 nan 0.000 0.523 174 S N -1.374 114.058 115.700 -0.448 0.000 2.677 174 S HA 0.800 5.274 4.470 0.007 0.000 0.304 174 S C 0.239 174.569 174.600 -0.449 0.000 1.108 174 S CA 0.058 58.012 58.200 -0.411 0.000 0.944 174 S CB 1.486 64.453 63.200 -0.390 0.000 1.127 174 S HN 1.342 nan 8.310 nan 0.000 0.511 175 S N -0.124 115.277 115.700 -0.498 0.000 2.681 175 S HA 0.508 4.982 4.470 0.007 0.000 0.270 175 S C 0.165 174.577 174.600 -0.313 0.000 1.209 175 S CA -0.721 57.320 58.200 -0.266 0.000 0.988 175 S CB -0.351 62.716 63.200 -0.221 0.000 1.006 175 S HN 0.609 nan 8.310 nan 0.000 0.558 176 F N 1.214 121.084 119.950 -0.133 0.000 2.748 176 F HA 0.065 4.594 4.527 0.003 0.000 0.299 176 F C 1.754 177.377 175.800 -0.295 0.000 1.154 176 F CA 0.405 58.243 58.000 -0.270 0.000 1.446 176 F CB -0.183 38.542 39.000 -0.458 0.000 1.112 176 F HN 0.643 nan 8.300 nan 0.000 0.584 177 D N -1.002 119.312 120.400 -0.142 0.000 2.340 177 D HA 0.115 4.760 4.640 0.007 0.000 0.220 177 D C 1.807 178.021 176.300 -0.142 0.000 1.039 177 D CA 0.823 54.737 54.000 -0.143 0.000 0.866 177 D CB -0.215 40.513 40.800 -0.120 0.000 0.913 177 D HN 0.246 nan 8.370 nan 0.000 0.523 178 G N -0.762 107.923 108.800 -0.193 0.000 2.157 178 G HA2 -0.236 3.728 3.960 0.007 0.000 0.239 178 G HA3 -0.236 3.728 3.960 0.007 0.000 0.239 178 G C 0.205 174.967 174.900 -0.231 0.000 0.982 178 G CA 0.191 45.173 45.100 -0.197 0.000 0.650 178 G HN 0.365 nan 8.290 nan 0.000 0.527 182 G N 0.719 109.326 108.800 -0.321 0.000 2.184 182 G HA2 0.029 3.993 3.960 0.007 0.000 0.264 182 G HA3 0.029 3.993 3.960 0.007 0.000 0.264 182 G C 1.149 175.666 174.900 -0.637 0.000 0.975 182 G CA 1.117 45.952 45.100 -0.443 0.000 0.642 182 G HN 2.271 nan 8.290 nan 0.000 0.536 183 G N -1.555 106.989 108.800 -0.426 0.000 2.153 183 G HA2 -0.186 3.778 3.960 0.007 0.000 0.252 183 G HA3 -0.186 3.778 3.960 0.007 0.000 0.252 183 G C 0.413 175.148 174.900 -0.275 0.000 0.994 183 G CA 0.560 45.459 45.100 -0.335 0.000 0.698 183 G HN 1.225 nan 8.290 nan 0.000 0.521 184 F N 1.094 121.023 119.950 -0.035 0.000 2.490 184 F HA 0.435 4.966 4.527 0.007 0.000 0.336 184 F C 1.241 177.024 175.800 -0.029 0.000 1.178 184 F CA -0.137 57.859 58.000 -0.007 0.000 1.301 184 F CB 0.525 39.541 39.000 0.027 0.000 1.175 184 F HN 0.109 nan 8.300 nan 0.000 0.593 185 E N 0.619 120.948 120.200 0.215 0.000 2.214 185 E HA 0.155 4.509 4.350 0.007 0.000 0.274 185 E C -0.824 175.835 176.600 0.098 0.000 0.977 185 E CA -0.675 55.791 56.400 0.109 0.000 0.827 185 E CB 1.186 30.944 29.700 0.096 0.000 1.130 185 E HN 0.409 nan 8.360 nan 0.000 0.394 186 D N 2.239 122.687 120.400 0.081 0.000 2.994 186 D HA 0.037 4.681 4.640 0.007 0.000 0.240 186 D C -0.184 176.219 176.300 0.172 0.000 1.195 186 D CA -0.175 53.890 54.000 0.109 0.000 0.957 186 D CB 0.142 41.008 40.800 0.111 0.000 1.105 186 D HN 0.070 nan 8.370 nan 0.000 0.477 187 Q N 0.600 120.462 119.800 0.104 0.000 2.399 187 Q HA 0.337 4.681 4.340 0.007 0.000 0.276 187 Q C -1.991 174.024 176.000 0.025 0.000 1.098 187 Q CA -1.729 54.118 55.803 0.073 0.000 0.827 187 Q CB 2.331 31.114 28.738 0.075 0.000 1.386 187 Q HN 0.072 nan 8.270 nan 0.000 0.443 188 P HA -0.012 nan 4.420 nan 0.000 0.257 188 P C -0.155 177.147 177.300 0.004 0.000 1.281 188 P CA 0.217 63.311 63.100 -0.009 0.000 0.826 188 P CB 0.291 31.979 31.700 -0.020 0.000 1.237 189 N N 0.492 119.202 118.700 0.016 0.000 2.347 189 N HA 0.074 4.818 4.740 0.007 0.000 0.253 189 N C -0.254 175.272 175.510 0.026 0.000 1.274 189 N CA -0.670 52.392 53.050 0.021 0.000 0.941 189 N CB 0.587 39.090 38.487 0.027 0.000 1.200 189 N HN -0.220 nan 8.380 nan 0.000 0.514 190 L N 0.762 122.001 121.223 0.026 0.000 2.361 190 L HA 0.166 4.511 4.340 0.007 0.000 0.278 190 L C 0.258 177.159 176.870 0.051 0.000 1.113 190 L CA 0.574 55.431 54.840 0.029 0.000 0.849 190 L CB -0.242 41.831 42.059 0.024 0.000 1.155 190 L HN 0.636 nan 8.230 nan 0.000 0.452 191 Q N 2.555 122.391 119.800 0.061 0.000 2.356 191 Q HA 0.644 4.988 4.340 0.007 0.000 0.270 191 Q C -1.127 174.942 176.000 0.114 0.000 1.058 191 Q CA -0.683 55.193 55.803 0.123 0.000 0.802 191 Q CB 3.227 32.090 28.738 0.208 0.000 1.303 191 Q HN 0.340 nan 8.270 nan 0.000 0.444 192 V N 2.986 122.995 119.914 0.158 0.000 2.448 192 V HA 0.183 4.307 4.120 0.007 0.000 0.295 192 V C 0.155 176.384 176.094 0.224 0.000 1.025 192 V CA -0.762 61.617 62.300 0.132 0.000 0.859 192 V CB 1.545 33.419 31.823 0.085 0.000 0.988 192 V HN 0.763 nan 8.190 nan 0.000 0.431 193 E N 3.339 123.672 120.200 0.222 0.000 2.392 193 E HA 0.232 4.586 4.350 0.007 0.000 0.259 193 E C -0.130 176.586 176.600 0.194 0.000 1.108 193 E CA -0.371 56.227 56.400 0.329 0.000 0.916 193 E CB 0.813 30.676 29.700 0.272 0.000 0.989 193 E HN 0.427 nan 8.360 nan 0.000 0.432 194 S N 0.256 116.070 115.700 0.189 0.000 2.573 194 S HA 0.284 4.758 4.470 0.007 0.000 0.277 194 S C 0.162 174.807 174.600 0.075 0.000 1.346 194 S CA -0.092 58.172 58.200 0.108 0.000 1.034 194 S CB 0.662 63.922 63.200 0.101 0.000 0.879 194 S HN 0.693 nan 8.310 nan 0.000 0.528 195 A N 2.906 125.747 122.820 0.035 0.000 2.483 195 A HA 0.128 4.453 4.320 0.007 0.000 0.238 195 A C 0.622 178.196 177.584 -0.017 0.000 1.070 195 A CA -0.309 51.732 52.037 0.005 0.000 0.770 195 A CB -0.106 18.887 19.000 -0.012 0.000 1.008 195 A HN 0.886 nan 8.150 nan 0.000 0.497 196 N N 1.089 119.767 118.700 -0.037 0.000 2.492 196 N HA 0.110 4.855 4.740 0.007 0.000 0.260 196 N C -0.016 175.432 175.510 -0.103 0.000 1.215 196 N CA 0.299 53.307 53.050 -0.070 0.000 0.923 196 N CB 0.363 38.801 38.487 -0.082 0.000 1.092 196 N HN 0.753 nan 8.380 nan 0.000 0.448 200 T N 0.187 114.893 114.554 0.254 0.000 2.708 200 T HA -0.184 4.171 4.350 0.007 0.000 0.266 200 T C 1.760 176.602 174.700 0.236 0.000 1.037 200 T CA 1.984 64.297 62.100 0.356 0.000 1.146 200 T CB 0.082 69.219 68.868 0.448 0.000 0.865 200 T HN 0.439 nan 8.240 nan 0.000 0.435 201 V N 2.375 122.420 119.914 0.219 0.000 2.317 201 V HA -0.276 3.849 4.120 0.007 0.000 0.251 201 V C 2.103 178.356 176.094 0.264 0.000 1.065 201 V CA 2.088 64.543 62.300 0.257 0.000 1.049 201 V CB -0.541 31.395 31.823 0.188 0.000 0.651 201 V HN 0.463 nan 8.190 nan 0.000 0.450 202 N N -0.437 118.372 118.700 0.182 0.000 2.300 202 N HA -0.062 4.682 4.740 0.007 0.000 0.179 202 N C 1.606 177.237 175.510 0.202 0.000 1.016 202 N CA 1.521 54.679 53.050 0.179 0.000 0.876 202 N CB -0.443 38.099 38.487 0.091 0.000 0.979 202 N HN 0.447 nan 8.380 nan 0.000 0.432 203 V N 0.585 120.596 119.914 0.161 0.000 2.343 203 V HA -0.165 3.959 4.120 0.007 0.000 0.247 203 V C 2.362 178.568 176.094 0.187 0.000 1.051 203 V CA 1.102 63.499 62.300 0.161 0.000 1.036 203 V CB -0.678 31.257 31.823 0.188 0.000 0.654 203 V HN 0.050 nan 8.190 nan 0.000 0.451 204 V N 0.728 120.732 119.914 0.150 0.000 2.252 204 V HA -0.322 3.802 4.120 0.007 0.000 0.249 204 V C 2.808 179.045 176.094 0.238 0.000 1.056 204 V CA 2.322 64.664 62.300 0.070 0.000 1.022 204 V CB -1.383 30.474 31.823 0.057 0.000 0.641 204 V HN 0.562 nan 8.190 nan 0.000 0.445 205 A N -0.546 122.536 122.820 0.437 0.000 1.940 205 A HA -0.279 4.046 4.320 0.007 0.000 0.219 205 A C 2.140 179.919 177.584 0.325 0.000 1.176 205 A CA 2.282 54.608 52.037 0.481 0.000 0.631 205 A CB -0.771 18.449 19.000 0.366 0.000 0.814 205 A HN 0.610 nan 8.150 nan 0.000 0.446 206 F N 0.452 120.461 119.950 0.097 0.000 2.146 206 F HA -0.098 4.433 4.527 0.007 0.000 0.298 206 F C 1.840 177.593 175.800 -0.078 0.000 1.096 206 F CA 1.656 59.644 58.000 -0.022 0.000 1.275 206 F CB -0.195 38.783 39.000 -0.037 0.000 1.008 206 F HN 0.139 nan 8.300 nan 0.000 0.480 207 L N -0.859 120.268 121.223 -0.160 0.000 2.046 207 L HA -0.255 4.089 4.340 0.007 0.000 0.208 207 L C 2.317 179.120 176.870 -0.111 0.000 1.077 207 L CA 1.299 55.906 54.840 -0.387 0.000 0.747 207 L CB -1.021 40.745 42.059 -0.487 0.000 0.896 207 L HN 0.169 nan 8.230 nan 0.000 0.432 208 Y N -0.042 120.250 120.300 -0.013 0.000 2.242 208 Y HA -0.199 4.355 4.550 0.007 0.000 0.291 208 Y C 2.631 178.512 175.900 -0.033 0.000 1.137 208 Y CA 0.988 59.106 58.100 0.031 0.000 1.181 208 Y CB -0.740 37.780 38.460 0.101 0.000 0.989 208 Y HN 0.116 nan 8.280 nan 0.000 0.527 209 A N -0.057 122.795 122.820 0.054 0.000 1.940 209 A HA -0.162 4.162 4.320 0.007 0.000 0.219 209 A C 2.468 179.968 177.584 -0.140 0.000 1.176 209 A CA 1.853 53.832 52.037 -0.095 0.000 0.631 209 A CB -1.206 17.680 19.000 -0.191 0.000 0.814 209 A HN 0.404 nan 8.150 nan 0.000 0.446 210 A N 0.038 122.728 122.820 -0.217 0.000 1.858 210 A HA -0.107 4.217 4.320 0.007 0.000 0.216 210 A C 2.107 179.696 177.584 0.008 0.000 1.190 210 A CA 1.581 53.529 52.037 -0.149 0.000 0.617 210 A CB -0.665 18.214 19.000 -0.201 0.000 0.827 210 A HN 0.481 nan 8.150 nan 0.000 0.443 211 I N -0.455 120.165 120.570 0.084 0.000 2.335 211 I HA -0.267 3.907 4.170 0.007 0.000 0.251 211 I C 2.257 178.390 176.117 0.028 0.000 1.129 211 I CA 1.050 62.377 61.300 0.044 0.000 1.402 211 I CB -0.245 37.803 38.000 0.080 0.000 1.069 211 I HN 0.279 nan 8.210 nan 0.000 0.424 212 L N -0.208 121.036 121.223 0.035 0.000 2.141 212 L HA -0.127 4.217 4.340 0.007 0.000 0.209 212 L C 1.380 178.239 176.870 -0.018 0.000 1.094 212 L CA 1.025 55.874 54.840 0.015 0.000 0.763 212 L CB -0.552 41.493 42.059 -0.024 0.000 0.908 212 L HN 0.301 nan 8.230 nan 0.000 0.437 213 N N -1.106 117.573 118.700 -0.035 0.000 2.443 213 N HA 0.111 4.855 4.740 0.007 0.000 0.294 213 N C 0.886 176.386 175.510 -0.017 0.000 1.289 213 N CA 0.251 53.282 53.050 -0.032 0.000 0.966 213 N CB 0.466 38.926 38.487 -0.045 0.000 1.122 213 N HN 0.030 nan 8.380 nan 0.000 0.569 214 G N -0.459 108.338 108.800 -0.005 0.000 3.124 214 G HA2 -0.011 3.953 3.960 0.007 0.000 0.212 214 G HA3 -0.011 3.953 3.960 0.007 0.000 0.212 214 G C -0.152 174.748 174.900 0.001 0.000 1.181 214 G CA 0.103 45.203 45.100 -0.001 0.000 0.803 214 G HN 0.366 nan 8.290 nan 0.000 0.529 215 C N 1.865 121.167 119.300 0.003 0.000 2.200 215 C HA 0.566 5.030 4.460 0.007 0.000 0.328 215 C C 1.440 176.328 174.990 -0.170 0.000 1.148 215 C CA 0.037 59.072 59.018 0.029 0.000 1.624 215 C CB -0.341 27.463 27.740 0.107 0.000 2.167 215 C HN 0.434 nan 8.230 nan 0.000 0.484 216 T N 0.617 114.947 114.554 -0.372 0.000 2.993 216 T HA -0.000 4.354 4.350 0.007 0.000 0.260 216 T C 1.723 175.881 174.700 -0.902 0.000 0.939 216 T CA -0.232 61.401 62.100 -0.779 0.000 0.886 216 T CB -0.277 68.334 68.868 -0.429 0.000 1.209 216 T HN 0.885 nan 8.240 nan 0.000 0.518 217 W N 2.823 123.884 121.300 -0.400 0.000 2.292 217 W HA -0.200 4.464 4.660 0.007 0.000 0.304 217 W C 1.522 177.899 176.519 -0.238 0.000 1.228 217 W CA 1.059 58.260 57.345 -0.239 0.000 1.241 217 W CB -1.209 28.204 29.460 -0.077 0.000 1.142 217 W HN 0.559 nan 8.180 nan 0.000 0.520 218 W N 0.727 121.538 121.300 -0.815 0.000 3.180 218 W HA 0.383 5.047 4.660 0.007 0.000 0.254 218 W C 0.337 176.639 176.519 -0.361 0.000 1.318 218 W CA -0.366 56.514 57.345 -0.775 0.000 1.608 218 W CB -1.084 27.471 29.460 -1.509 0.000 1.124 218 W HN -0.236 nan 8.180 nan 0.000 0.694 219 L N 3.726 124.407 121.223 -0.903 0.000 2.264 219 L HA 0.331 4.675 4.340 0.007 0.000 0.287 219 L C 0.028 176.676 176.870 -0.371 0.000 1.039 219 L CA 0.020 54.360 54.840 -0.833 0.000 0.829 219 L CB 0.964 42.223 42.059 -1.334 0.000 1.211 219 L HN -0.208 nan 8.230 nan 0.000 0.427 220 K N 3.152 123.438 120.400 -0.190 0.000 2.526 220 K HA 0.494 4.818 4.320 0.007 0.000 0.256 220 K C 0.735 177.215 176.600 -0.201 0.000 1.035 220 K CA -0.241 55.954 56.287 -0.155 0.000 1.011 220 K CB 0.923 33.358 32.500 -0.108 0.000 1.343 220 K HN 0.631 nan 8.250 nan 0.000 0.510 221 G N -0.292 108.389 108.800 -0.200 0.000 3.228 221 G HA2 -0.016 3.948 3.960 0.007 0.000 0.245 221 G HA3 -0.016 3.948 3.960 0.007 0.000 0.245 221 G C 0.085 174.844 174.900 -0.234 0.000 1.051 221 G CA -0.051 44.936 45.100 -0.189 0.000 0.809 221 G HN 0.552 nan 8.290 nan 0.000 0.531 222 E N 1.505 121.497 120.200 -0.348 0.000 2.316 222 E HA 0.302 4.657 4.350 0.007 0.000 0.275 222 E C 0.061 176.354 176.600 -0.512 0.000 1.029 222 E CA -0.306 55.835 56.400 -0.432 0.000 0.871 222 E CB 0.585 29.975 29.700 -0.516 0.000 1.022 222 E HN 0.040 nan 8.360 nan 0.000 0.418 223 K N 2.860 123.020 120.400 -0.400 0.000 2.109 223 K HA 0.452 4.776 4.320 0.007 0.000 0.243 223 K C -0.834 175.477 176.600 -0.482 0.000 1.006 223 K CA -0.963 55.062 56.287 -0.437 0.000 0.917 223 K CB 0.850 33.038 32.500 -0.519 0.000 1.081 223 K HN 0.330 nan 8.250 nan 0.000 0.468 224 L N 2.023 122.956 121.223 -0.483 0.000 2.680 224 L HA 0.320 4.665 4.340 0.007 0.000 0.260 224 L C -1.582 175.150 176.870 -0.230 0.000 0.975 224 L CA -0.285 54.370 54.840 -0.308 0.000 0.920 224 L CB 0.435 42.453 42.059 -0.069 0.000 1.234 224 L HN 0.371 nan 8.230 nan 0.000 0.429 225 F N 3.520 123.509 119.950 0.065 0.000 2.506 225 F HA 0.186 4.717 4.527 0.007 0.000 0.351 225 F C 1.830 177.620 175.800 -0.017 0.000 1.136 225 F CA 0.051 58.039 58.000 -0.020 0.000 1.298 225 F CB 0.418 39.364 39.000 -0.091 0.000 1.145 225 F HN 0.279 nan 8.300 nan 0.000 0.593 226 V N 1.505 121.534 119.914 0.191 0.000 2.317 226 V HA -0.299 3.825 4.120 0.007 0.000 0.251 226 V C 2.031 178.226 176.094 0.169 0.000 1.065 226 V CA 2.211 64.605 62.300 0.157 0.000 1.049 226 V CB -0.481 31.412 31.823 0.118 0.000 0.651 226 V HN 0.730 nan 8.190 nan 0.000 0.450 227 E N -0.742 119.489 120.200 0.051 0.000 2.216 227 E HA -0.145 4.209 4.350 0.007 0.000 0.192 227 E C 1.925 178.606 176.600 0.134 0.000 0.988 227 E CA 1.169 57.594 56.400 0.043 0.000 0.834 227 E CB -0.383 29.289 29.700 -0.046 0.000 0.772 227 E HN 0.816 nan 8.360 nan 0.000 0.479 228 H N -0.972 118.207 119.070 0.181 0.000 2.512 228 H HA -0.013 4.548 4.556 0.007 0.000 0.279 228 H C 1.740 177.163 175.328 0.159 0.000 0.999 228 H CA 0.622 56.761 56.048 0.152 0.000 1.283 228 H CB 0.014 29.858 29.762 0.136 0.000 1.421 228 H HN 0.141 nan 8.280 nan 0.000 0.554 229 Y N 1.934 122.335 120.300 0.169 0.000 2.220 229 Y HA -0.190 4.364 4.550 0.006 0.000 0.291 229 Y C 1.882 177.926 175.900 0.239 0.000 1.129 229 Y CA 0.998 59.173 58.100 0.124 0.000 1.161 229 Y CB 0.023 38.509 38.460 0.043 0.000 0.997 229 Y HN 0.109 nan 8.280 nan 0.000 0.522 230 N N 0.728 119.561 118.700 0.221 0.000 2.080 230 N HA -0.178 4.566 4.740 0.007 0.000 0.189 230 N C 1.694 177.246 175.510 0.070 0.000 1.036 230 N CA 1.742 54.872 53.050 0.133 0.000 0.846 230 N CB -0.553 38.042 38.487 0.180 0.000 1.015 230 N HN 0.509 nan 8.380 nan 0.000 0.423 231 E N -0.054 120.219 120.200 0.121 0.000 2.086 231 E HA -0.245 4.109 4.350 0.007 0.000 0.205 231 E C 1.758 178.403 176.600 0.074 0.000 1.027 231 E CA 1.594 58.056 56.400 0.105 0.000 0.830 231 E CB -0.295 29.497 29.700 0.154 0.000 0.751 231 E HN 0.508 nan 8.360 nan 0.000 0.456 232 W N 0.740 121.961 121.300 -0.130 0.000 2.363 232 W HA -0.170 4.494 4.660 0.006 0.000 0.296 232 W C 2.182 178.550 176.519 -0.252 0.000 1.212 232 W CA 1.806 59.037 57.345 -0.190 0.000 1.260 232 W CB -0.148 29.175 29.460 -0.227 0.000 1.131 232 W HN 0.059 nan 8.180 nan 0.000 0.530 233 A N 0.078 122.779 122.820 -0.198 0.000 1.897 233 A HA -0.252 4.072 4.320 0.007 0.000 0.215 233 A C 2.035 179.478 177.584 -0.235 0.000 1.181 233 A CA 1.583 53.409 52.037 -0.351 0.000 0.620 233 A CB -1.227 17.637 19.000 -0.227 0.000 0.821 233 A HN 0.543 nan 8.150 nan 0.000 0.443 234 Q N -0.542 119.182 119.800 -0.127 0.000 2.515 234 Q HA -0.023 4.321 4.340 0.007 0.000 0.215 234 Q C 1.231 177.156 176.000 -0.124 0.000 0.983 234 Q CA 1.206 56.963 55.803 -0.077 0.000 0.905 234 Q CB -0.182 28.541 28.738 -0.024 0.000 0.961 234 Q HN 0.569 nan 8.270 nan 0.000 0.503 235 A N -0.335 122.349 122.820 -0.227 0.000 2.508 235 A HA 0.238 4.562 4.320 0.007 0.000 0.250 235 A C 0.180 177.548 177.584 -0.360 0.000 1.208 235 A CA -0.339 51.553 52.037 -0.241 0.000 0.960 235 A CB 0.465 19.346 19.000 -0.199 0.000 1.099 235 A HN 0.336 nan 8.150 nan 0.000 0.542 236 N N -0.500 117.892 118.700 -0.514 0.000 2.194 236 N HA 0.356 5.100 4.740 0.007 0.000 0.231 236 N C 0.576 175.989 175.510 -0.162 0.000 1.247 236 N CA 0.774 53.522 53.050 -0.503 0.000 0.884 236 N CB 1.266 39.096 38.487 -1.095 0.000 1.146 236 N HN 0.522 nan 8.380 nan 0.000 0.516 237 G N 0.290 109.032 108.800 -0.096 0.000 2.203 237 G HA2 -0.240 3.724 3.960 0.007 0.000 0.231 237 G HA3 -0.240 3.724 3.960 0.007 0.000 0.231 237 G C -0.469 174.385 174.900 -0.077 0.000 1.058 237 G CA -0.341 44.722 45.100 -0.062 0.000 0.781 237 G HN 0.249 nan 8.290 nan 0.000 0.496 238 F N 0.382 120.254 119.950 -0.130 0.000 2.577 238 F HA 0.641 5.172 4.527 0.007 0.000 0.318 238 F C 1.160 176.971 175.800 0.019 0.000 1.065 238 F CA -0.297 57.698 58.000 -0.008 0.000 0.929 238 F CB 1.864 40.924 39.000 0.100 0.000 1.237 238 F HN 0.190 nan 8.300 nan 0.000 0.468 239 T N 0.333 115.021 114.554 0.222 0.000 2.860 239 T HA 0.571 4.925 4.350 0.007 0.000 0.299 239 T C 0.378 175.241 174.700 0.271 0.000 1.045 239 T CA -0.783 61.423 62.100 0.176 0.000 1.071 239 T CB 1.104 70.053 68.868 0.135 0.000 0.985 239 T HN 0.750 nan 8.240 nan 0.000 0.537 243 G N 1.220 110.102 108.800 0.136 0.000 4.718 243 G HA2 -0.090 3.874 3.960 0.007 0.000 0.221 243 G HA3 -0.090 3.874 3.960 0.007 0.000 0.221 243 G C 0.495 175.510 174.900 0.193 0.000 0.720 243 G CA 0.175 45.350 45.100 0.125 0.000 1.094 243 G HN 0.360 nan 8.290 nan 0.000 0.760 244 E N 0.306 120.635 120.200 0.216 0.000 2.276 244 E HA -0.340 4.015 4.350 0.007 0.000 0.226 244 E C 1.581 178.376 176.600 0.325 0.000 1.090 244 E CA 2.159 58.714 56.400 0.259 0.000 0.930 244 E CB -0.005 29.785 29.700 0.150 0.000 0.791 244 E HN 0.401 nan 8.360 nan 0.000 0.467 245 D N -1.038 119.474 120.400 0.185 0.000 2.310 245 D HA -0.029 4.615 4.640 0.007 0.000 0.212 245 D C 1.427 177.777 176.300 0.083 0.000 0.965 245 D CA 0.963 55.043 54.000 0.133 0.000 0.879 245 D CB -0.125 40.717 40.800 0.071 0.000 0.921 245 D HN 0.312 nan 8.370 nan 0.000 0.510 246 A N -0.510 122.302 122.820 -0.013 0.000 2.259 246 A HA -0.019 4.305 4.320 0.007 0.000 0.212 246 A C 0.165 177.492 177.584 -0.427 0.000 1.178 246 A CA 0.217 52.101 52.037 -0.254 0.000 0.734 246 A CB -0.696 18.073 19.000 -0.384 0.000 0.774 246 A HN 0.157 nan 8.150 nan 0.000 0.481 247 F N -0.098 119.854 119.950 0.002 0.000 2.391 247 F HA 0.327 4.859 4.527 0.008 0.000 0.359 247 F C 1.096 176.851 175.800 -0.075 0.000 1.122 247 F CA -0.301 57.664 58.000 -0.058 0.000 1.120 247 F CB 1.564 40.539 39.000 -0.041 0.000 1.142 247 F HN 0.001 nan 8.300 nan 0.000 0.483 248 S N 2.065 117.770 115.700 0.009 0.000 2.539 248 S HA 0.190 4.664 4.470 0.007 0.000 0.221 248 S C 1.573 176.129 174.600 -0.073 0.000 0.987 248 S CA -0.143 58.039 58.200 -0.030 0.000 0.929 248 S CB -0.063 63.099 63.200 -0.063 0.000 0.832 248 S HN 0.624 nan 8.310 nan 0.000 0.492 249 I N 1.754 122.250 120.570 -0.124 0.000 2.500 249 I HA -0.128 4.046 4.170 0.007 0.000 0.252 249 I C 1.924 177.806 176.117 -0.391 0.000 1.142 249 I CA 0.496 61.623 61.300 -0.288 0.000 1.451 249 I CB -0.491 37.214 38.000 -0.493 0.000 1.093 249 I HN 0.250 nan 8.210 nan 0.000 0.430 250 L N 1.088 122.139 121.223 -0.288 0.000 2.021 250 L HA -0.195 4.149 4.340 0.007 0.000 0.215 250 L C 2.527 179.418 176.870 0.035 0.000 1.074 250 L CA 2.303 57.152 54.840 0.014 0.000 0.760 250 L CB -1.755 40.365 42.059 0.102 0.000 0.889 250 L HN 0.129 nan 8.230 nan 0.000 0.433 251 A N -0.490 122.328 122.820 -0.003 0.000 1.984 251 A HA 0.367 4.691 4.320 0.007 0.000 0.214 251 A C 2.489 180.066 177.584 -0.011 0.000 1.173 251 A CA 1.066 53.101 52.037 -0.002 0.000 0.673 251 A CB -0.862 18.131 19.000 -0.011 0.000 0.830 251 A HN 0.480 nan 8.150 nan 0.000 0.453 252 A N 0.197 123.000 122.820 -0.029 0.000 1.834 252 A HA -0.146 4.178 4.320 0.007 0.000 0.216 252 A C 1.739 179.341 177.584 0.029 0.000 1.203 252 A CA 1.998 54.028 52.037 -0.012 0.000 0.621 252 A CB -0.385 18.617 19.000 0.003 0.000 0.841 252 A HN 0.321 nan 8.150 nan 0.000 0.446 253 K N 0.149 120.586 120.400 0.060 0.000 2.994 253 K HA 0.267 4.591 4.320 0.007 0.000 0.231 253 K C 0.807 177.449 176.600 0.070 0.000 1.174 253 K CA 0.469 56.798 56.287 0.069 0.000 1.221 253 K CB -0.549 32.006 32.500 0.092 0.000 1.166 253 K HN 0.503 nan 8.250 nan 0.000 0.453 254 T N 0.212 114.795 114.554 0.048 0.000 1.696 254 T HA -0.380 3.974 4.350 0.007 0.000 0.110 254 T C 1.681 176.410 174.700 0.048 0.000 1.926 254 T CA 2.272 64.397 62.100 0.042 0.000 0.857 254 T CB -1.248 67.630 68.868 0.017 0.000 0.808 254 T HN 0.661 nan 8.240 nan 0.000 0.389 255 G N 1.085 109.894 108.800 0.016 0.000 3.202 255 G HA2 -0.345 3.619 3.960 0.007 0.000 0.271 255 G HA3 -0.345 3.619 3.960 0.007 0.000 0.271 255 G C 0.632 175.529 174.900 -0.004 0.000 1.078 255 G CA 1.766 46.862 45.100 -0.006 0.000 0.797 255 G HN 0.918 nan 8.290 nan 0.000 0.698 256 V N 2.204 122.132 119.914 0.024 0.000 2.405 256 V HA 0.377 4.501 4.120 0.007 0.000 0.264 256 V C 1.166 177.312 176.094 0.087 0.000 1.048 256 V CA -0.718 61.594 62.300 0.020 0.000 0.966 256 V CB -0.358 31.474 31.823 0.014 0.000 1.015 256 V HN 0.674 nan 8.190 nan 0.000 0.477 257 C N 3.516 122.825 119.300 0.014 0.000 2.325 257 C HA 0.632 5.097 4.460 0.007 0.000 0.370 257 C C 1.782 176.742 174.990 -0.049 0.000 1.217 257 C CA -0.618 58.419 59.018 0.031 0.000 2.254 257 C CB 0.949 28.701 27.740 0.020 0.000 2.282 257 C HN 0.548 nan 8.230 nan 0.000 0.564 258 V N 1.157 121.034 119.914 -0.060 0.000 2.469 258 V HA -0.166 3.958 4.120 0.007 0.000 0.251 258 V C 2.527 178.492 176.094 -0.215 0.000 1.064 258 V CA 2.373 64.546 62.300 -0.212 0.000 1.066 258 V CB -0.826 30.883 31.823 -0.190 0.000 0.667 258 V HN 0.970 nan 8.190 nan 0.000 0.461 259 E N -0.765 119.359 120.200 -0.126 0.000 2.358 259 E HA -0.068 4.286 4.350 0.007 0.000 0.195 259 E C 2.328 178.827 176.600 -0.169 0.000 1.010 259 E CA 0.368 56.687 56.400 -0.135 0.000 0.856 259 E CB -0.031 29.632 29.700 -0.061 0.000 0.795 259 E HN 0.506 nan 8.360 nan 0.000 0.504 260 R N -0.269 120.135 120.500 -0.161 0.000 2.153 260 R HA 0.009 4.353 4.340 0.007 0.000 0.218 260 R C 1.490 177.737 176.300 -0.089 0.000 1.072 260 R CA 0.461 56.474 56.100 -0.145 0.000 0.990 260 R CB 0.055 30.264 30.300 -0.153 0.000 0.889 260 R HN 0.098 nan 8.270 nan 0.000 0.452 261 L N 0.525 121.643 121.223 -0.175 0.000 2.109 261 L HA -0.057 4.287 4.340 0.007 0.000 0.207 261 L C 2.105 178.834 176.870 -0.236 0.000 1.086 261 L CA 1.535 56.256 54.840 -0.198 0.000 0.760 261 L CB -0.983 40.839 42.059 -0.395 0.000 0.910 261 L HN 0.212 nan 8.230 nan 0.000 0.437 262 L N -1.005 120.033 121.223 -0.309 0.000 2.265 262 L HA -0.225 4.119 4.340 0.007 0.000 0.215 262 L C 2.624 179.354 176.870 -0.234 0.000 1.117 262 L CA 0.925 55.498 54.840 -0.446 0.000 0.782 262 L CB -0.625 41.115 42.059 -0.531 0.000 0.914 262 L HN 0.435 nan 8.230 nan 0.000 0.441 263 H N 0.471 119.395 119.070 -0.244 0.000 2.370 263 H HA 0.010 4.570 4.556 0.007 0.000 0.304 263 H C 2.140 177.353 175.328 -0.192 0.000 1.055 263 H CA 1.187 57.101 56.048 -0.223 0.000 1.373 263 H CB 0.309 29.956 29.762 -0.192 0.000 1.423 263 H HN 0.218 nan 8.280 nan 0.000 0.533 264 A N 1.583 124.427 122.820 0.040 0.000 1.997 264 A HA -0.153 4.171 4.320 0.007 0.000 0.221 264 A C 2.695 180.186 177.584 -0.154 0.000 1.172 264 A CA 1.597 53.653 52.037 0.031 0.000 0.645 264 A CB -0.881 18.220 19.000 0.169 0.000 0.813 264 A HN 0.487 nan 8.150 nan 0.000 0.454 265 I N -1.374 119.066 120.570 -0.216 0.000 2.163 265 I HA -0.279 3.895 4.170 0.007 0.000 0.240 265 I C 2.780 178.700 176.117 -0.329 0.000 1.081 265 I CA 1.527 62.707 61.300 -0.200 0.000 1.353 265 I CB -0.416 37.492 38.000 -0.153 0.000 1.054 265 I HN 0.459 nan 8.210 nan 0.000 0.407 266 Q N 0.259 119.670 119.800 -0.650 0.000 2.047 266 Q HA -0.272 4.072 4.340 0.007 0.000 0.211 266 Q C 2.330 178.110 176.000 -0.367 0.000 1.005 266 Q CA 2.587 57.879 55.803 -0.851 0.000 0.866 266 Q CB -0.153 28.001 28.738 -0.973 0.000 0.938 266 Q HN 0.346 nan 8.270 nan 0.000 0.414 267 V N 0.507 120.206 119.914 -0.359 0.000 2.427 267 V HA -0.232 3.892 4.120 0.007 0.000 0.248 267 V C 2.096 178.205 176.094 0.025 0.000 1.051 267 V CA 1.365 63.571 62.300 -0.158 0.000 1.048 267 V CB -0.300 31.429 31.823 -0.157 0.000 0.666 267 V HN 0.371 nan 8.190 nan 0.000 0.456 268 L N -0.200 121.057 121.223 0.056 0.000 2.270 268 L HA -0.025 4.319 4.340 0.007 0.000 0.210 268 L C 2.316 179.375 176.870 0.315 0.000 1.104 268 L CA 0.916 55.911 54.840 0.259 0.000 0.804 268 L CB -0.630 41.566 42.059 0.229 0.000 0.937 268 L HN 0.379 nan 8.230 nan 0.000 0.450 269 N N 1.716 120.547 118.700 0.219 0.000 2.184 269 N HA -0.262 4.482 4.740 0.007 0.000 0.190 269 N C 1.176 176.803 175.510 0.196 0.000 1.011 269 N CA 1.684 54.892 53.050 0.264 0.000 0.867 269 N CB -0.226 38.478 38.487 0.361 0.000 0.993 269 N HN 0.532 nan 8.380 nan 0.000 0.433 270 N N -1.396 117.410 118.700 0.177 0.000 2.295 270 N HA 0.204 4.948 4.740 0.007 0.000 0.221 270 N C -0.026 175.563 175.510 0.132 0.000 1.129 270 N CA 0.186 53.318 53.050 0.136 0.000 0.836 270 N CB 0.447 39.007 38.487 0.122 0.000 1.040 270 N HN 0.186 nan 8.380 nan 0.000 0.494 271 G N 0.139 109.041 108.800 0.170 0.000 2.453 271 G HA2 -0.051 3.914 3.960 0.007 0.000 0.665 271 G HA3 -0.051 3.914 3.960 0.007 0.000 0.665 271 G C -0.742 174.419 174.900 0.435 0.000 1.411 271 G CA -0.812 44.389 45.100 0.169 0.000 0.889 271 G HN 0.029 nan 8.290 nan 0.000 0.651 272 F N 1.364 121.410 119.950 0.160 0.000 2.749 272 F HA 0.337 4.868 4.527 0.007 0.000 0.300 272 F C 2.183 178.056 175.800 0.121 0.000 1.103 272 F CA 0.427 58.570 58.000 0.238 0.000 1.342 272 F CB 0.075 39.237 39.000 0.271 0.000 1.098 272 F HN 1.742 nan 8.300 nan 0.000 0.586 273 G N 0.824 109.772 108.800 0.246 0.000 2.366 273 G HA2 -0.050 3.915 3.960 0.007 0.000 0.299 273 G HA3 -0.050 3.915 3.960 0.007 0.000 0.299 273 G C 1.393 176.329 174.900 0.059 0.000 1.020 273 G CA 0.487 45.654 45.100 0.111 0.000 1.026 273 G HN 1.069 nan 8.290 nan 0.000 0.512 274 G N -1.191 107.665 108.800 0.094 0.000 2.328 274 G HA2 -0.348 3.616 3.960 0.007 0.000 0.256 274 G HA3 -0.348 3.616 3.960 0.007 0.000 0.256 274 G C 0.844 175.762 174.900 0.030 0.000 1.014 274 G CA 1.348 46.480 45.100 0.054 0.000 0.620 274 G HN 0.977 nan 8.290 nan 0.000 0.530 275 K N 0.925 121.301 120.400 -0.040 0.000 2.156 275 K HA 0.411 4.735 4.320 0.007 0.000 0.242 275 K C 0.916 177.610 176.600 0.156 0.000 1.033 275 K CA 0.786 56.975 56.287 -0.163 0.000 0.878 275 K CB 0.154 32.192 32.500 -0.771 0.000 1.057 275 K HN 0.748 nan 8.250 nan 0.000 0.505 276 Q N -0.126 119.816 119.800 0.236 0.000 2.683 276 Q HA 0.669 5.013 4.340 0.007 0.000 0.302 276 Q C -0.883 175.431 176.000 0.522 0.000 1.042 276 Q CA -0.978 55.084 55.803 0.432 0.000 0.773 276 Q CB 1.593 30.509 28.738 0.296 0.000 1.508 276 Q HN 0.399 nan 8.270 nan 0.000 0.459 277 I N 1.589 122.418 120.570 0.432 0.000 2.560 277 I HA 0.141 4.315 4.170 0.007 0.000 0.283 277 I C -0.995 175.302 176.117 0.301 0.000 1.115 277 I CA -0.718 60.745 61.300 0.272 0.000 1.066 277 I CB 1.805 39.820 38.000 0.026 0.000 1.221 277 I HN 0.568 nan 8.210 nan 0.000 0.450 278 L N 5.688 127.020 121.223 0.181 0.000 4.179 278 L HA -0.247 4.097 4.340 0.007 0.000 0.418 278 L C 1.270 178.252 176.870 0.188 0.000 1.168 278 L CA 1.704 56.650 54.840 0.176 0.000 0.972 278 L CB -2.119 40.051 42.059 0.184 0.000 2.005 278 L HN 1.089 nan 8.230 nan 0.000 0.935 279 G N -3.458 105.434 108.800 0.152 0.000 2.175 279 G HA2 -0.330 3.634 3.960 0.007 0.000 0.244 279 G HA3 -0.330 3.634 3.960 0.007 0.000 0.244 279 G C 0.069 174.914 174.900 -0.092 0.000 0.982 279 G CA 0.140 45.228 45.100 -0.020 0.000 0.641 279 G HN 0.418 nan 8.290 nan 0.000 0.527 280 Y N 0.226 120.694 120.300 0.280 0.000 2.453 280 Y HA 0.622 5.176 4.550 0.007 0.000 0.326 280 Y C 1.414 177.524 175.900 0.350 0.000 1.186 280 Y CA -0.109 58.158 58.100 0.279 0.000 1.200 280 Y CB 2.152 40.799 38.460 0.312 0.000 1.247 280 Y HN 0.001 nan 8.280 nan 0.000 0.482 281 S N 0.108 116.011 115.700 0.338 0.000 2.554 281 S HA 0.207 4.681 4.470 0.007 0.000 0.226 281 S C -0.491 173.864 174.600 -0.408 0.000 0.980 281 S CA -0.075 58.245 58.200 0.199 0.000 0.939 281 S CB -0.110 63.145 63.200 0.093 0.000 0.832 281 S HN 0.623 nan 8.310 nan 0.000 0.486 282 S N 0.151 115.527 115.700 -0.539 0.000 2.615 282 S HA 0.515 4.989 4.470 0.007 0.000 0.268 282 S C -0.806 173.573 174.600 -0.368 0.000 1.146 282 S CA -1.128 56.373 58.200 -1.166 0.000 0.818 282 S CB 0.480 63.332 63.200 -0.581 0.000 1.111 282 S HN 0.158 nan 8.310 nan 0.000 0.465 283 L N 2.029 123.158 121.223 -0.157 0.000 2.573 283 L HA 0.165 4.509 4.340 0.007 0.000 0.290 283 L C 0.453 177.158 176.870 -0.275 0.000 1.247 283 L CA 0.266 55.115 54.840 0.015 0.000 0.876 283 L CB 0.016 42.175 42.059 0.166 0.000 1.123 283 L HN 0.702 nan 8.230 nan 0.000 0.505 284 N N 2.179 120.504 118.700 -0.626 0.000 2.461 284 N HA 0.090 4.834 4.740 0.007 0.000 0.284 284 N C -0.716 174.483 175.510 -0.518 0.000 1.049 284 N CA -0.448 52.158 53.050 -0.740 0.000 0.889 284 N CB 1.588 39.275 38.487 -1.334 0.000 1.365 284 N HN 0.609 nan 8.380 nan 0.000 0.499 285 D N 2.118 122.338 120.400 -0.300 0.000 2.427 285 D HA 0.064 4.708 4.640 0.007 0.000 0.224 285 D C 0.114 176.314 176.300 -0.166 0.000 1.157 285 D CA 0.055 53.953 54.000 -0.170 0.000 0.828 285 D CB 0.207 40.919 40.800 -0.147 0.000 0.974 285 D HN 0.563 nan 8.370 nan 0.000 0.498 286 E N -0.314 119.737 120.200 -0.248 0.000 2.478 286 E HA 0.077 4.431 4.350 0.007 0.000 0.194 286 E C -0.367 175.877 176.600 -0.593 0.000 1.045 286 E CA 0.164 56.324 56.400 -0.400 0.000 0.868 286 E CB 0.184 29.569 29.700 -0.526 0.000 0.885 286 E HN 0.259 nan 8.360 nan 0.000 0.505 287 F N 1.552 121.467 119.950 -0.058 0.000 2.426 287 F HA 0.175 4.706 4.527 0.007 0.000 0.348 287 F C 0.817 176.640 175.800 0.038 0.000 1.124 287 F CA -1.145 56.861 58.000 0.010 0.000 1.008 287 F CB 1.300 40.337 39.000 0.063 0.000 1.139 287 F HN -0.207 nan 8.300 nan 0.000 0.452 288 S N 2.637 118.434 115.700 0.162 0.000 2.608 288 S HA 0.332 4.806 4.470 0.007 0.000 0.261 288 S C 1.344 176.031 174.600 0.144 0.000 1.314 288 S CA -0.667 57.606 58.200 0.122 0.000 0.992 288 S CB 0.728 63.965 63.200 0.062 0.000 0.935 288 S HN 0.600 nan 8.310 nan 0.000 0.564 289 I N 1.533 122.154 120.570 0.086 0.000 2.087 289 I HA -0.314 3.860 4.170 0.007 0.000 0.240 289 I C 2.643 178.792 176.117 0.054 0.000 1.054 289 I CA 1.942 63.269 61.300 0.044 0.000 1.311 289 I CB -0.842 37.097 38.000 -0.102 0.000 1.024 289 I HN 0.730 nan 8.210 nan 0.000 0.402 290 N N 0.192 118.914 118.700 0.036 0.000 2.060 290 N HA -0.288 4.456 4.740 0.007 0.000 0.195 290 N C 1.893 177.446 175.510 0.072 0.000 1.028 290 N CA 1.823 54.900 53.050 0.045 0.000 0.861 290 N CB -0.244 38.262 38.487 0.033 0.000 1.029 290 N HN 0.348 nan 8.380 nan 0.000 0.428 291 E N 1.183 121.443 120.200 0.100 0.000 2.051 291 E HA -0.095 4.259 4.350 0.007 0.000 0.192 291 E C 2.011 178.694 176.600 0.138 0.000 0.991 291 E CA 0.761 57.249 56.400 0.146 0.000 0.799 291 E CB -0.208 29.624 29.700 0.219 0.000 0.748 291 E HN 0.075 nan 8.360 nan 0.000 0.449 292 V N 0.604 120.593 119.914 0.125 0.000 2.295 292 V HA -0.262 3.862 4.120 0.007 0.000 0.246 292 V C 2.550 178.621 176.094 -0.037 0.000 1.049 292 V CA 1.792 64.107 62.300 0.024 0.000 1.024 292 V CB -0.836 31.019 31.823 0.054 0.000 0.648 292 V HN 0.447 nan 8.190 nan 0.000 0.447 293 V N -1.185 118.758 119.914 0.048 0.000 2.626 293 V HA -0.208 3.917 4.120 0.007 0.000 0.252 293 V C 2.273 178.426 176.094 0.098 0.000 1.067 293 V CA 2.267 64.649 62.300 0.137 0.000 1.081 293 V CB -0.826 31.153 31.823 0.261 0.000 0.686 293 V HN 0.552 nan 8.190 nan 0.000 0.468 294 K N 0.205 120.641 120.400 0.060 0.000 2.025 294 K HA -0.092 4.233 4.320 0.007 0.000 0.207 294 K C 1.394 178.001 176.600 0.011 0.000 1.049 294 K CA 1.119 57.437 56.287 0.053 0.000 0.933 294 K CB -0.059 32.474 32.500 0.056 0.000 0.714 294 K HN 0.743 nan 8.250 nan 0.000 0.438 298 G N 0.975 109.846 108.800 0.118 0.000 2.225 298 G HA2 -0.287 3.677 3.960 0.007 0.000 0.267 298 G HA3 -0.287 3.677 3.960 0.007 0.000 0.267 298 G C 0.962 175.917 174.900 0.092 0.000 1.024 298 G CA 0.538 45.687 45.100 0.082 0.000 0.784 298 G HN 0.343 nan 8.290 nan 0.000 0.507 299 V N 0.320 120.308 119.914 0.124 0.000 2.282 299 V HA 0.159 4.283 4.120 0.007 0.000 0.200 299 V C 1.335 177.465 176.094 0.060 0.000 0.922 299 V CA 3.254 65.620 62.300 0.110 0.000 1.045 299 V CB -0.363 31.546 31.823 0.143 0.000 0.673 299 V HN 1.861 nan 8.190 nan 0.000 0.483 300 N N 0.000 118.729 118.700 0.048 0.000 1.763 300 N HA 0.000 4.744 4.740 0.007 0.000 0.220 300 N CA 0.000 53.070 53.050 0.033 0.000 0.885 300 N CB 0.000 38.506 38.487 0.031 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667