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 3cea_1_D DATA FIRST_RESID 6 DATA SEQUENCE KPLRAAIIGL GRLGERHARH LVNKIQGVKL VAACALDSNQ LEWAKNELGV DATA SEQUENCE ETTYTNYKDX IDTENIDAIF IVAPTPFHPE XTIYAXNAGL NVFCEKPLGL DATA SEQUENCE DFNEVDEXAK VIKSHPNQIF QSGFXRRYDD SYRYAKKIVD NGDIGKIIYX DATA SEQUENCE RGYGIDPISG XESFTKFATE ADSGGIFVDX NIHDIDLIRW FTGQDPVQAY DATA SEQUENCE GLTSNIAAPQ LADIGEFETG VAQLKXSDGV IATLIGGRHA AHGNQVELEV DATA SEQUENCE XGSNGWVRIG EHPDLNRVTV FNDQGVVRPS LQSFGERFDT AFTDEVQDFV DATA SEQUENCE NNVIVGKQPE VTVDDGIKAL KIAKACQQSA NIGKLVDIQ 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.601 176.600 0.002 0.000 0.988 6 K CA 0.000 56.288 56.287 0.002 0.000 0.838 6 K CB 0.000 32.501 32.500 0.001 0.000 1.064 7 P HA 0.186 nan 4.420 nan 0.000 0.275 7 P C -0.272 177.035 177.300 0.012 0.000 1.228 7 P CA -0.475 62.630 63.100 0.008 0.000 0.786 7 P CB 0.739 32.446 31.700 0.010 0.000 0.927 8 L N 2.379 123.611 121.223 0.014 0.000 2.426 8 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 8 L C 1.255 178.152 176.870 0.045 0.000 1.169 8 L CA -0.196 54.657 54.840 0.022 0.000 0.836 8 L CB 0.093 42.161 42.059 0.015 0.000 1.112 8 L HN 0.291 nan 8.230 nan 0.000 0.465 9 R N 2.768 123.296 120.500 0.047 0.000 2.202 9 R HA 0.623 4.963 4.340 -0.000 0.000 0.334 9 R C -0.532 175.823 176.300 0.093 0.000 1.036 9 R CA -0.350 55.786 56.100 0.061 0.000 0.878 9 R CB 1.225 31.552 30.300 0.047 0.000 1.067 9 R HN 0.698 nan 8.270 nan 0.000 0.457 10 A N 2.004 124.900 122.820 0.127 0.000 2.401 10 A HA 0.842 5.162 4.320 -0.000 0.000 0.310 10 A C -1.072 176.622 177.584 0.183 0.000 1.075 10 A CA -0.646 51.514 52.037 0.204 0.000 0.746 10 A CB 1.874 21.093 19.000 0.365 0.000 1.277 10 A HN 0.720 nan 8.150 nan 0.000 0.425 11 A N 0.853 123.799 122.820 0.211 0.000 2.354 11 A HA 0.844 5.164 4.320 -0.000 0.000 0.321 11 A C -0.834 176.893 177.584 0.237 0.000 1.125 11 A CA -0.518 51.623 52.037 0.173 0.000 0.799 11 A CB 0.983 20.050 19.000 0.111 0.000 1.293 11 A HN 1.252 nan 8.150 nan 0.000 0.452 12 I N 0.986 121.656 120.570 0.167 0.000 2.545 12 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 12 I C -1.460 174.727 176.117 0.116 0.000 1.040 12 I CA -1.088 60.309 61.300 0.162 0.000 1.068 12 I CB 1.501 39.555 38.000 0.090 0.000 1.251 12 I HN 0.566 nan 8.210 nan 0.000 0.424 13 I N 7.015 127.642 120.570 0.095 0.000 2.355 13 I HA 0.662 4.832 4.170 -0.000 0.000 0.288 13 I C 0.172 176.313 176.117 0.039 0.000 0.999 13 I CA -0.534 60.795 61.300 0.048 0.000 1.163 13 I CB 1.374 39.364 38.000 -0.016 0.000 1.316 13 I HN 0.793 nan 8.210 nan 0.000 0.454 14 G N 5.860 114.682 108.800 0.037 0.000 3.338 14 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 14 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 14 G C -0.799 174.133 174.900 0.054 0.000 1.053 14 G CA -0.953 44.166 45.100 0.031 0.000 0.852 14 G HN 0.612 nan 8.290 nan 0.000 0.545 15 L N 2.719 123.966 121.223 0.041 0.000 3.255 15 L HA 0.459 4.799 4.340 -0.000 0.000 0.293 15 L C 1.579 178.419 176.870 -0.050 0.000 1.302 15 L CA 0.070 54.937 54.840 0.045 0.000 0.977 15 L CB 0.304 42.442 42.059 0.132 0.000 1.390 15 L HN 0.811 nan 8.230 nan 0.000 0.588 16 G N -0.031 108.741 108.800 -0.048 0.000 2.666 16 G HA2 0.153 4.113 3.960 -0.000 0.000 0.207 16 G HA3 0.153 4.113 3.960 -0.000 0.000 0.207 16 G C 0.883 175.717 174.900 -0.109 0.000 1.481 16 G CA -0.287 44.765 45.100 -0.080 0.000 1.071 16 G HN 0.193 nan 8.290 nan 0.000 0.572 17 R N -1.262 119.189 120.500 -0.081 0.000 2.112 17 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 17 R C 2.410 178.652 176.300 -0.097 0.000 1.137 17 R CA 1.652 57.710 56.100 -0.071 0.000 0.944 17 R CB -0.555 29.762 30.300 0.028 0.000 0.857 17 R HN 0.288 nan 8.270 nan 0.000 0.435 18 L N -0.303 120.892 121.223 -0.045 0.000 2.298 18 L HA 0.224 4.564 4.340 -0.000 0.000 0.209 18 L C 2.048 178.803 176.870 -0.192 0.000 1.084 18 L CA 1.485 56.225 54.840 -0.166 0.000 0.816 18 L CB -0.558 41.456 42.059 -0.075 0.000 0.967 18 L HN 0.188 nan 8.230 nan 0.000 0.460 19 G N 0.096 108.863 108.800 -0.056 0.000 2.440 19 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 19 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 19 G C 1.321 176.221 174.900 -0.001 0.000 1.154 19 G CA 0.958 46.066 45.100 0.013 0.000 0.767 19 G HN 0.663 nan 8.290 nan 0.000 0.552 20 E N 0.174 120.331 120.200 -0.072 0.000 2.150 20 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 20 E C 2.377 178.959 176.600 -0.029 0.000 0.985 20 E CA 0.869 57.245 56.400 -0.041 0.000 0.814 20 E CB -0.318 29.142 29.700 -0.399 0.000 0.752 20 E HN 0.476 nan 8.360 nan 0.000 0.466 21 R N 0.032 120.395 120.500 -0.229 0.000 2.062 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 21 R C 2.432 178.404 176.300 -0.547 0.000 1.128 21 R CA 1.487 57.332 56.100 -0.424 0.000 0.960 21 R CB -0.227 29.743 30.300 -0.551 0.000 0.855 21 R HN 0.283 nan 8.270 nan 0.000 0.432 22 H N 0.099 118.944 119.070 -0.374 0.000 2.352 22 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 22 H C 1.909 177.072 175.328 -0.275 0.000 1.097 22 H CA 1.705 57.561 56.048 -0.320 0.000 1.311 22 H CB -0.349 29.265 29.762 -0.247 0.000 1.377 22 H HN 0.404 nan 8.280 nan 0.000 0.504 23 A N 1.087 123.884 122.820 -0.039 0.000 1.933 23 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 23 A C 2.559 180.108 177.584 -0.058 0.000 1.175 23 A CA 1.299 53.309 52.037 -0.045 0.000 0.628 23 A CB -0.359 18.681 19.000 0.067 0.000 0.814 23 A HN 0.311 nan 8.150 nan 0.000 0.444 24 R N -1.163 119.320 120.500 -0.028 0.000 2.070 24 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 24 R C 2.124 178.443 176.300 0.031 0.000 1.137 24 R CA 1.878 57.969 56.100 -0.014 0.000 0.945 24 R CB -0.636 29.668 30.300 0.007 0.000 0.845 24 R HN 0.790 nan 8.270 nan 0.000 0.430 25 H N -0.055 119.000 119.070 -0.024 0.000 2.319 25 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 25 H C 2.065 177.348 175.328 -0.076 0.000 1.092 25 H CA 1.016 57.044 56.048 -0.033 0.000 1.302 25 H CB 0.033 29.791 29.762 -0.006 0.000 1.373 25 H HN 0.022 nan 8.280 nan 0.000 0.497 26 L N 0.208 121.421 121.223 -0.016 0.000 2.081 26 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 26 L C 2.288 179.119 176.870 -0.066 0.000 1.080 26 L CA 1.174 55.941 54.840 -0.121 0.000 0.754 26 L CB -0.360 41.544 42.059 -0.259 0.000 0.893 26 L HN 0.165 nan 8.230 nan 0.000 0.433 27 V N -1.043 118.839 119.914 -0.052 0.000 2.599 27 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 27 V C 1.858 177.937 176.094 -0.026 0.000 1.046 27 V CA 1.172 63.441 62.300 -0.051 0.000 1.065 27 V CB -0.325 31.446 31.823 -0.086 0.000 0.703 27 V HN 0.449 nan 8.190 nan 0.000 0.464 28 N N -0.237 118.463 118.700 -0.000 0.000 2.415 28 N HA 0.075 4.815 4.740 -0.000 0.000 0.174 28 N C 1.533 177.052 175.510 0.015 0.000 1.048 28 N CA 0.626 53.683 53.050 0.011 0.000 0.895 28 N CB 0.437 38.942 38.487 0.030 0.000 1.036 28 N HN 0.467 nan 8.380 nan 0.000 0.449 29 K N -0.311 120.101 120.400 0.020 0.000 2.462 29 K HA 0.267 4.587 4.320 -0.000 0.000 0.201 29 K C 0.107 176.700 176.600 -0.012 0.000 1.268 29 K CA -0.090 56.195 56.287 -0.004 0.000 0.933 29 K CB 1.348 33.823 32.500 -0.041 0.000 1.162 29 K HN -0.065 nan 8.250 nan 0.000 0.527 30 I N 3.045 123.611 120.570 -0.006 0.000 2.529 30 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 30 I C 0.168 176.285 176.117 -0.000 0.000 1.082 30 I CA 0.228 61.524 61.300 -0.007 0.000 1.406 30 I CB 0.684 38.675 38.000 -0.014 0.000 1.405 30 I HN 0.135 nan 8.210 nan 0.000 0.548 31 Q N 2.808 122.612 119.800 0.005 0.000 2.245 31 Q HA 0.529 4.869 4.340 -0.000 0.000 0.256 31 Q C 0.719 176.725 176.000 0.010 0.000 0.942 31 Q CA -0.221 55.586 55.803 0.007 0.000 0.896 31 Q CB 1.782 30.524 28.738 0.007 0.000 1.272 31 Q HN 0.958 nan 8.270 nan 0.000 0.442 32 G N 0.439 109.244 108.800 0.008 0.000 2.137 32 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.237 32 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.237 32 G C -0.481 174.427 174.900 0.015 0.000 1.002 32 G CA 0.152 45.256 45.100 0.007 0.000 0.702 32 G HN 0.502 nan 8.290 nan 0.000 0.515 33 V N -1.322 118.605 119.914 0.022 0.000 3.087 33 V HA 0.940 5.060 4.120 -0.000 0.000 0.306 33 V C -0.506 175.604 176.094 0.026 0.000 1.187 33 V CA 0.327 62.651 62.300 0.039 0.000 0.999 33 V CB 2.081 33.949 31.823 0.075 0.000 1.049 33 V HN 1.216 nan 8.190 nan 0.000 0.431 34 K N 4.064 124.485 120.400 0.035 0.000 2.471 34 K HA 0.777 5.096 4.320 -0.000 0.000 0.252 34 K C -1.124 175.495 176.600 0.032 0.000 0.938 34 K CA -0.548 55.752 56.287 0.020 0.000 0.796 34 K CB 1.653 34.163 32.500 0.017 0.000 1.161 34 K HN 0.885 nan 8.250 nan 0.000 0.425 35 L N 4.232 125.459 121.223 0.007 0.000 2.454 35 L HA 0.214 4.554 4.340 -0.000 0.000 0.284 35 L C 0.970 177.853 176.870 0.021 0.000 1.139 35 L CA 0.142 54.989 54.840 0.011 0.000 0.911 35 L CB 0.298 42.335 42.059 -0.037 0.000 1.262 35 L HN 0.572 nan 8.230 nan 0.000 0.453 36 V N 4.365 124.310 119.914 0.051 0.000 2.535 36 V HA 0.281 4.401 4.120 -0.000 0.000 0.246 36 V C 1.029 177.170 176.094 0.078 0.000 1.045 36 V CA 1.097 63.431 62.300 0.056 0.000 1.058 36 V CB -0.406 31.456 31.823 0.065 0.000 0.689 36 V HN 0.838 nan 8.190 nan 0.000 0.461 37 A N -0.903 121.978 122.820 0.102 0.000 2.515 37 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 37 A C -0.878 176.789 177.584 0.138 0.000 1.094 37 A CA 0.015 52.144 52.037 0.153 0.000 0.718 37 A CB 1.833 20.958 19.000 0.209 0.000 1.307 37 A HN 0.555 nan 8.150 nan 0.000 0.408 38 A N -0.269 122.654 122.820 0.173 0.000 2.455 38 A HA 0.681 5.001 4.320 -0.000 0.000 0.300 38 A C -0.897 176.801 177.584 0.190 0.000 1.040 38 A CA -0.273 51.852 52.037 0.145 0.000 0.697 38 A CB 1.024 20.085 19.000 0.101 0.000 1.265 38 A HN 2.091 nan 8.150 nan 0.000 0.407 39 C N 2.139 121.531 119.300 0.153 0.000 2.498 39 C HA 0.978 5.438 4.460 -0.000 0.000 0.316 39 C C 0.086 175.133 174.990 0.094 0.000 1.209 39 C CA 0.714 59.824 59.018 0.153 0.000 1.518 39 C CB 0.269 28.098 27.740 0.148 0.000 2.147 39 C HN 1.942 nan 8.230 nan 0.000 0.483 40 A N 4.560 127.428 122.820 0.079 0.000 2.586 40 A HA 0.623 4.943 4.320 -0.000 0.000 0.290 40 A C -0.367 177.230 177.584 0.022 0.000 1.086 40 A CA -0.476 51.582 52.037 0.035 0.000 0.665 40 A CB 0.438 19.464 19.000 0.045 0.000 1.279 40 A HN 0.855 nan 8.150 nan 0.000 0.423 41 L N 0.022 121.240 121.223 -0.008 0.000 2.567 41 L HA 0.175 4.515 4.340 -0.000 0.000 0.225 41 L C 0.146 177.017 176.870 0.002 0.000 1.119 41 L CA 0.324 55.159 54.840 -0.009 0.000 0.871 41 L CB 0.106 42.144 42.059 -0.034 0.000 1.036 41 L HN 0.641 nan 8.230 nan 0.000 0.459 42 D N -0.482 119.922 120.400 0.007 0.000 2.274 42 D HA 0.136 4.776 4.640 -0.000 0.000 0.239 42 D C 0.836 177.149 176.300 0.023 0.000 1.104 42 D CA 0.034 54.039 54.000 0.009 0.000 0.840 42 D CB 1.937 42.736 40.800 -0.001 0.000 1.100 42 D HN -0.151 nan 8.370 nan 0.000 0.477 43 S N 3.173 118.884 115.700 0.018 0.000 2.383 43 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 43 S C 1.538 176.160 174.600 0.037 0.000 1.026 43 S CA 0.597 58.811 58.200 0.023 0.000 0.981 43 S CB 0.030 63.237 63.200 0.013 0.000 0.818 43 S HN 0.556 nan 8.310 nan 0.000 0.472 44 N N 1.621 120.341 118.700 0.033 0.000 2.216 44 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 44 N C 1.804 177.369 175.510 0.092 0.000 1.017 44 N CA 0.856 53.934 53.050 0.046 0.000 0.861 44 N CB -0.357 38.139 38.487 0.014 0.000 0.986 44 N HN 0.525 nan 8.380 nan 0.000 0.428 45 Q N 0.518 120.361 119.800 0.073 0.000 2.124 45 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 45 Q C 2.158 178.303 176.000 0.242 0.000 0.977 45 Q CA 0.815 56.698 55.803 0.132 0.000 0.850 45 Q CB -0.064 28.705 28.738 0.052 0.000 0.901 45 Q HN 0.344 nan 8.270 nan 0.000 0.429 46 L N 0.336 121.644 121.223 0.143 0.000 2.093 46 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 46 L C 2.137 179.064 176.870 0.094 0.000 1.085 46 L CA 1.070 55.977 54.840 0.113 0.000 0.755 46 L CB -0.285 41.813 42.059 0.065 0.000 0.904 46 L HN 0.231 nan 8.230 nan 0.000 0.435 47 E N -0.734 119.525 120.200 0.097 0.000 2.106 47 E HA -0.261 4.088 4.350 -0.000 0.000 0.192 47 E C 1.898 178.561 176.600 0.105 0.000 0.984 47 E CA 1.287 57.732 56.400 0.074 0.000 0.806 47 E CB -0.170 29.569 29.700 0.065 0.000 0.750 47 E HN 0.521 nan 8.360 nan 0.000 0.458 48 W N 1.577 122.866 121.300 -0.018 0.000 2.358 48 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 48 W C 2.246 178.753 176.519 -0.020 0.000 1.208 48 W CA 2.007 59.340 57.345 -0.020 0.000 1.274 48 W CB -0.268 29.177 29.460 -0.024 0.000 1.138 48 W HN -0.005 nan 8.180 nan 0.000 0.515 49 A N 0.305 123.091 122.820 -0.057 0.000 1.930 49 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 49 A C 2.043 179.484 177.584 -0.239 0.000 1.175 49 A CA 1.934 53.805 52.037 -0.277 0.000 0.627 49 A CB -0.824 18.167 19.000 -0.014 0.000 0.815 49 A HN 0.394 nan 8.150 nan 0.000 0.443 50 K N -0.691 119.636 120.400 -0.121 0.000 2.076 50 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 50 K C 1.613 178.141 176.600 -0.120 0.000 1.051 50 K CA 1.354 57.582 56.287 -0.097 0.000 0.949 50 K CB -0.085 32.385 32.500 -0.050 0.000 0.726 50 K HN 0.439 nan 8.250 nan 0.000 0.443 51 N N 0.575 119.199 118.700 -0.126 0.000 2.197 51 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 51 N C 1.486 176.894 175.510 -0.170 0.000 1.030 51 N CA 0.980 53.963 53.050 -0.111 0.000 0.851 51 N CB -0.050 38.403 38.487 -0.056 0.000 1.003 51 N HN 0.183 nan 8.380 nan 0.000 0.430 52 E N 0.604 120.626 120.200 -0.297 0.000 2.170 52 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 52 E C 1.669 178.040 176.600 -0.382 0.000 0.981 52 E CA 0.399 56.589 56.400 -0.350 0.000 0.830 52 E CB 0.241 29.637 29.700 -0.505 0.000 0.775 52 E HN 0.355 nan 8.360 nan 0.000 0.470 53 L N -0.807 120.137 121.223 -0.467 0.000 2.664 53 L HA 0.279 4.619 4.340 -0.000 0.000 0.233 53 L C 1.108 177.846 176.870 -0.220 0.000 1.113 53 L CA 0.287 54.907 54.840 -0.367 0.000 0.896 53 L CB 0.333 42.098 42.059 -0.490 0.000 1.163 53 L HN 0.140 nan 8.230 nan 0.000 0.497 54 G N 1.275 109.963 108.800 -0.187 0.000 2.198 54 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 54 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 54 G C 0.238 175.083 174.900 -0.092 0.000 1.025 54 G CA 0.122 45.151 45.100 -0.117 0.000 0.769 54 G HN 0.111 nan 8.290 nan 0.000 0.507 55 V N 0.539 120.389 119.914 -0.106 0.000 2.485 55 V HA 0.144 4.264 4.120 -0.000 0.000 0.287 55 V C 1.732 177.805 176.094 -0.035 0.000 1.022 55 V CA 0.818 63.082 62.300 -0.060 0.000 1.067 55 V CB 0.925 32.715 31.823 -0.055 0.000 0.967 55 V HN 0.505 nan 8.190 nan 0.000 0.479 56 E N 2.425 122.618 120.200 -0.012 0.000 2.051 56 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 56 E C 0.774 177.369 176.600 -0.009 0.000 0.991 56 E CA 1.471 57.867 56.400 -0.007 0.000 0.799 56 E CB 0.017 29.723 29.700 0.010 0.000 0.748 56 E HN 0.922 nan 8.360 nan 0.000 0.449 57 T N 0.314 114.878 114.554 0.017 0.000 2.893 57 T HA 0.525 4.875 4.350 -0.000 0.000 0.293 57 T C -0.342 174.359 174.700 0.001 0.000 1.027 57 T CA -0.569 61.519 62.100 -0.021 0.000 0.988 57 T CB 1.929 70.807 68.868 0.017 0.000 1.043 57 T HN 0.327 nan 8.240 nan 0.000 0.461 58 T N 0.194 114.671 114.554 -0.129 0.000 2.863 58 T HA 0.781 5.131 4.350 -0.000 0.000 0.285 58 T C -1.404 173.166 174.700 -0.217 0.000 1.009 58 T CA -0.749 61.322 62.100 -0.048 0.000 0.989 58 T CB 1.023 69.879 68.868 -0.021 0.000 1.004 58 T HN 0.512 nan 8.240 nan 0.000 0.455 59 Y N 0.083 120.399 120.300 0.026 0.000 2.545 59 Y HA 0.492 5.042 4.550 -0.000 0.000 0.348 59 Y C 1.613 177.526 175.900 0.022 0.000 1.002 59 Y CA -0.933 57.180 58.100 0.022 0.000 1.039 59 Y CB 2.562 41.038 38.460 0.028 0.000 1.271 59 Y HN 0.881 nan 8.280 nan 0.000 0.467 60 T N -3.101 111.554 114.554 0.168 0.000 3.040 60 T HA 0.087 4.437 4.350 -0.000 0.000 0.252 60 T C 0.326 175.088 174.700 0.103 0.000 1.064 60 T CA 0.189 62.349 62.100 0.101 0.000 1.110 60 T CB 0.016 68.915 68.868 0.053 0.000 0.921 60 T HN 0.330 nan 8.240 nan 0.000 0.480 61 N N 1.262 120.037 118.700 0.125 0.000 2.426 61 N HA 0.218 4.958 4.740 -0.000 0.000 0.257 61 N C 0.509 176.016 175.510 -0.006 0.000 1.002 61 N CA -1.104 51.969 53.050 0.038 0.000 0.942 61 N CB 1.020 39.504 38.487 -0.005 0.000 1.112 61 N HN 0.457 nan 8.380 nan 0.000 0.499 62 Y N 3.427 123.672 120.300 -0.091 0.000 2.263 62 Y HA 0.127 4.677 4.550 -0.000 0.000 0.292 62 Y C 1.420 177.202 175.900 -0.196 0.000 1.130 62 Y CA 1.143 59.162 58.100 -0.135 0.000 1.179 62 Y CB -0.046 38.349 38.460 -0.108 0.000 0.998 62 Y HN 0.357 nan 8.280 nan 0.000 0.532 63 K N 0.511 120.274 120.400 -1.061 0.000 2.097 63 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 63 K C 0.786 177.178 176.600 -0.347 0.000 1.050 63 K CA 1.235 56.965 56.287 -0.928 0.000 0.938 63 K CB -0.379 31.402 32.500 -1.197 0.000 0.718 63 K HN 0.388 nan 8.250 nan 0.000 0.442 67 D N 0.819 121.223 120.400 0.006 0.000 2.348 67 D HA 0.073 4.713 4.640 -0.000 0.000 0.211 67 D C 1.670 177.978 176.300 0.013 0.000 0.998 67 D CA 1.238 55.253 54.000 0.026 0.000 0.873 67 D CB 0.373 41.206 40.800 0.055 0.000 0.925 67 D HN 0.292 nan 8.370 nan 0.000 0.524 68 T N 0.057 114.607 114.554 -0.006 0.000 3.071 68 T HA 0.047 4.397 4.350 -0.000 0.000 0.239 68 T C 0.788 175.521 174.700 0.055 0.000 0.997 68 T CA -0.074 62.055 62.100 0.049 0.000 1.134 68 T CB 0.775 69.727 68.868 0.138 0.000 0.928 68 T HN -0.071 nan 8.240 nan 0.000 0.453 69 E N 2.951 123.166 120.200 0.026 0.000 2.383 69 E HA 0.157 4.507 4.350 -0.000 0.000 0.264 69 E C -0.311 176.310 176.600 0.035 0.000 1.050 69 E CA -0.125 56.305 56.400 0.050 0.000 0.896 69 E CB 0.469 30.192 29.700 0.037 0.000 0.982 69 E HN 0.167 nan 8.360 nan 0.000 0.424 70 N N 2.659 121.386 118.700 0.044 0.000 2.521 70 N HA 0.211 4.951 4.740 -0.000 0.000 0.236 70 N C -0.943 174.590 175.510 0.038 0.000 1.067 70 N CA -0.237 52.833 53.050 0.035 0.000 0.939 70 N CB -0.320 38.186 38.487 0.032 0.000 1.201 70 N HN 0.397 nan 8.380 nan 0.000 0.511 71 I N -1.193 119.399 120.570 0.035 0.000 2.828 71 I HA 0.573 4.743 4.170 -0.000 0.000 0.302 71 I C -0.302 175.837 176.117 0.037 0.000 1.101 71 I CA -0.840 60.486 61.300 0.044 0.000 1.031 71 I CB 2.313 40.347 38.000 0.057 0.000 1.231 71 I HN 0.047 nan 8.210 nan 0.000 0.427 72 D N 2.261 122.684 120.400 0.040 0.000 2.394 72 D HA 0.303 4.943 4.640 -0.000 0.000 0.226 72 D C 0.518 176.835 176.300 0.029 0.000 0.990 72 D CA 0.725 54.739 54.000 0.023 0.000 0.902 72 D CB 1.036 41.840 40.800 0.007 0.000 1.038 72 D HN 0.681 nan 8.370 nan 0.000 0.499 73 A N 0.398 123.253 122.820 0.058 0.000 2.454 73 A HA 0.711 5.031 4.320 -0.000 0.000 0.302 73 A C -1.204 176.424 177.584 0.073 0.000 1.079 73 A CA -0.528 51.554 52.037 0.074 0.000 0.731 73 A CB 1.910 20.963 19.000 0.089 0.000 1.299 73 A HN 0.101 nan 8.150 nan 0.000 0.413 74 I N 0.407 120.970 120.570 -0.011 0.000 2.647 74 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 74 I C -1.805 174.181 176.117 -0.218 0.000 1.078 74 I CA -0.829 60.469 61.300 -0.003 0.000 1.048 74 I CB 1.613 39.640 38.000 0.045 0.000 1.239 74 I HN 0.561 nan 8.210 nan 0.000 0.421 75 F N 7.434 127.386 119.950 0.004 0.000 2.388 75 F HA 0.480 5.007 4.527 -0.000 0.000 0.358 75 F C -0.040 175.735 175.800 -0.041 0.000 1.122 75 F CA -0.432 57.545 58.000 -0.038 0.000 1.056 75 F CB 1.162 40.094 39.000 -0.113 0.000 1.155 75 F HN 0.136 nan 8.300 nan 0.000 0.461 76 I N 4.964 125.549 120.570 0.025 0.000 2.287 76 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 76 I C -0.175 175.893 176.117 -0.082 0.000 1.069 76 I CA -0.279 60.971 61.300 -0.084 0.000 1.237 76 I CB 0.693 38.556 38.000 -0.228 0.000 1.418 76 I HN 0.355 nan 8.210 nan 0.000 0.481 77 V N 5.657 125.587 119.914 0.027 0.000 2.838 77 V HA 0.400 4.520 4.120 -0.000 0.000 0.363 77 V C 0.761 176.917 176.094 0.102 0.000 1.324 77 V CA -0.365 61.992 62.300 0.096 0.000 1.220 77 V CB 0.179 32.097 31.823 0.158 0.000 1.328 77 V HN 0.733 nan 8.190 nan 0.000 0.595 78 A N 0.874 123.757 122.820 0.105 0.000 2.252 78 A HA 0.870 5.190 4.320 -0.000 0.000 0.305 78 A C -2.545 175.186 177.584 0.245 0.000 1.097 78 A CA -1.681 50.412 52.037 0.094 0.000 0.849 78 A CB 0.184 19.162 19.000 -0.038 0.000 1.142 78 A HN 0.314 nan 8.150 nan 0.000 0.499 79 P HA 0.072 nan 4.420 nan 0.000 0.266 79 P C 0.872 178.172 177.300 -0.001 0.000 1.193 79 P CA 0.363 63.575 63.100 0.186 0.000 0.770 79 P CB 0.232 32.125 31.700 0.321 0.000 0.836 80 T N 3.566 117.926 114.554 -0.323 0.000 2.649 80 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 80 T C -0.863 173.587 174.700 -0.417 0.000 1.036 80 T CA 2.222 63.880 62.100 -0.737 0.000 1.157 80 T CB -1.884 66.771 68.868 -0.355 0.000 0.861 80 T HN 0.547 nan 8.240 nan 0.000 0.445 81 P HA -0.030 nan 4.420 nan 0.000 0.219 81 P C 0.870 177.961 177.300 -0.348 0.000 1.146 81 P CA 0.990 63.898 63.100 -0.320 0.000 0.808 81 P CB -0.252 31.173 31.700 -0.459 0.000 0.779 82 F N -2.762 117.152 119.950 -0.060 0.000 2.743 82 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 82 F C 2.344 178.165 175.800 0.035 0.000 1.131 82 F CA 0.426 58.410 58.000 -0.026 0.000 1.426 82 F CB -0.959 38.006 39.000 -0.059 0.000 1.116 82 F HN 0.111 nan 8.300 nan 0.000 0.583 83 H N 0.494 119.596 119.070 0.054 0.000 2.289 83 H HA -0.143 4.413 4.556 -0.000 0.000 0.296 83 H C -0.483 174.842 175.328 -0.006 0.000 1.091 83 H CA 1.488 57.541 56.048 0.007 0.000 1.274 83 H CB -1.467 28.291 29.762 -0.007 0.000 1.364 83 H HN 0.156 nan 8.280 nan 0.000 0.490 84 P HA -0.151 nan 4.420 nan 0.000 0.214 84 P C 0.591 177.922 177.300 0.052 0.000 1.163 84 P CA 1.307 64.431 63.100 0.041 0.000 0.883 84 P CB -0.058 31.645 31.700 0.006 0.000 0.788 88 I N 1.033 121.631 120.570 0.047 0.000 2.179 88 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 88 I C 2.161 178.318 176.117 0.067 0.000 1.088 88 I CA 1.800 63.120 61.300 0.033 0.000 1.357 88 I CB -0.242 37.791 38.000 0.055 0.000 1.051 88 I HN 0.286 nan 8.210 nan 0.000 0.409 89 Y N 1.457 121.790 120.300 0.056 0.000 2.181 89 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 89 Y C 1.853 177.773 175.900 0.034 0.000 1.146 89 Y CA 0.762 58.906 58.100 0.074 0.000 1.164 89 Y CB -0.297 38.277 38.460 0.189 0.000 0.982 89 Y HN 0.132 nan 8.280 nan 0.000 0.515 93 A N 0.365 123.065 122.820 -0.201 0.000 2.423 93 A HA 0.634 4.954 4.320 -0.000 0.000 0.246 93 A C 1.470 179.013 177.584 -0.068 0.000 1.278 93 A CA 0.881 52.834 52.037 -0.141 0.000 0.903 93 A CB -0.282 18.625 19.000 -0.154 0.000 0.997 93 A HN 0.432 nan 8.150 nan 0.000 0.510 94 G N -1.318 107.441 108.800 -0.068 0.000 2.176 94 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 94 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 94 G C 0.041 174.936 174.900 -0.008 0.000 0.979 94 G CA 0.326 45.418 45.100 -0.013 0.000 0.641 94 G HN 0.371 nan 8.290 nan 0.000 0.530 95 L N 1.367 122.579 121.223 -0.019 0.000 2.464 95 L HA 0.385 4.725 4.340 -0.000 0.000 0.264 95 L C 0.716 177.605 176.870 0.031 0.000 1.199 95 L CA -0.347 54.500 54.840 0.012 0.000 0.818 95 L CB 0.410 42.484 42.059 0.026 0.000 1.102 95 L HN 0.192 nan 8.230 nan 0.000 0.473 96 N N 0.867 119.601 118.700 0.057 0.000 2.479 96 N HA 0.319 5.059 4.740 -0.000 0.000 0.285 96 N C -1.099 174.529 175.510 0.197 0.000 1.075 96 N CA -0.326 52.795 53.050 0.119 0.000 0.967 96 N CB 1.902 40.417 38.487 0.047 0.000 1.137 96 N HN 0.184 nan 8.380 nan 0.000 0.472 97 V N 3.190 123.229 119.914 0.208 0.000 2.409 97 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 97 V C -0.574 175.305 176.094 -0.358 0.000 1.020 97 V CA -0.824 61.486 62.300 0.016 0.000 0.848 97 V CB 1.034 32.947 31.823 0.150 0.000 0.990 97 V HN 0.492 nan 8.190 nan 0.000 0.430 98 F N 5.645 124.984 119.950 -1.018 0.000 2.385 98 F HA 0.643 5.170 4.527 -0.000 0.000 0.360 98 F C -0.127 175.229 175.800 -0.741 0.000 1.122 98 F CA -0.402 56.811 58.000 -1.311 0.000 1.090 98 F CB 0.931 38.743 39.000 -1.981 0.000 1.150 98 F HN 0.580 nan 8.300 nan 0.000 0.472 99 C N 7.673 126.264 119.300 -1.182 0.000 2.369 99 C HA 0.476 4.936 4.460 -0.000 0.000 0.322 99 C C -0.074 174.376 174.990 -0.900 0.000 1.258 99 C CA -0.576 57.967 59.018 -0.792 0.000 1.487 99 C CB 0.372 27.872 27.740 -0.400 0.000 2.165 99 C HN 0.843 nan 8.230 nan 0.000 0.483 100 E N 2.641 122.474 120.200 -0.612 0.000 2.408 100 E HA 0.150 4.500 4.350 -0.000 0.000 0.259 100 E C -0.123 176.374 176.600 -0.171 0.000 1.110 100 E CA 0.153 56.368 56.400 -0.308 0.000 0.929 100 E CB 0.842 30.545 29.700 0.006 0.000 0.971 100 E HN 0.769 nan 8.360 nan 0.000 0.438 101 K N 1.293 121.617 120.400 -0.127 0.000 2.295 101 K HA 0.305 4.625 4.320 -0.000 0.000 0.270 101 K C -2.474 174.131 176.600 0.008 0.000 1.011 101 K CA -1.110 55.081 56.287 -0.160 0.000 0.953 101 K CB -0.189 32.117 32.500 -0.323 0.000 0.956 101 K HN 0.046 nan 8.250 nan 0.000 0.477 102 P HA 0.162 nan 4.420 nan 0.000 0.282 102 P C 0.405 177.741 177.300 0.060 0.000 1.287 102 P CA -0.718 62.353 63.100 -0.048 0.000 0.792 102 P CB 0.535 32.214 31.700 -0.036 0.000 1.163 103 L N -1.307 119.934 121.223 0.030 0.000 2.079 103 L HA 0.064 4.404 4.340 -0.000 0.000 0.210 103 L C 1.428 178.345 176.870 0.078 0.000 1.081 103 L CA 1.964 56.856 54.840 0.086 0.000 0.752 103 L CB -0.906 41.185 42.059 0.054 0.000 0.896 103 L HN 0.649 nan 8.230 nan 0.000 0.433 104 G N -2.558 106.234 108.800 -0.013 0.000 2.321 104 G HA2 0.310 4.270 3.960 -0.000 0.000 0.296 104 G HA3 0.310 4.270 3.960 -0.000 0.000 0.296 104 G C -0.378 174.435 174.900 -0.145 0.000 1.287 104 G CA -0.681 44.368 45.100 -0.086 0.000 0.846 104 G HN -0.107 nan 8.290 nan 0.000 0.508 105 L N -0.710 120.401 121.223 -0.187 0.000 2.526 105 L HA 0.326 4.666 4.340 -0.000 0.000 0.210 105 L C 0.659 177.310 176.870 -0.365 0.000 1.048 105 L CA -0.044 54.647 54.840 -0.250 0.000 0.852 105 L CB 0.274 42.218 42.059 -0.192 0.000 1.128 105 L HN 0.459 nan 8.230 nan 0.000 0.482 106 D N 0.154 120.401 120.400 -0.255 0.000 2.343 106 D HA 0.001 4.641 4.640 -0.000 0.000 0.255 106 D C 0.674 176.876 176.300 -0.163 0.000 1.187 106 D CA -0.114 53.757 54.000 -0.214 0.000 0.875 106 D CB 1.376 42.109 40.800 -0.112 0.000 1.136 106 D HN -0.076 nan 8.370 nan 0.000 0.469 107 F N 2.972 122.913 119.950 -0.015 0.000 2.171 107 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 107 F C 2.215 178.006 175.800 -0.014 0.000 1.090 107 F CA 0.660 58.653 58.000 -0.011 0.000 1.293 107 F CB -0.392 38.604 39.000 -0.007 0.000 1.013 107 F HN 0.411 nan 8.300 nan 0.000 0.486 108 N N 0.367 119.161 118.700 0.158 0.000 2.106 108 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 108 N C 1.775 177.312 175.510 0.044 0.000 1.029 108 N CA 1.293 54.392 53.050 0.082 0.000 0.848 108 N CB -0.544 37.976 38.487 0.055 0.000 1.007 108 N HN 0.400 nan 8.380 nan 0.000 0.423 109 E N 0.375 120.586 120.200 0.019 0.000 2.153 109 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 109 E C 1.821 178.420 176.600 -0.001 0.000 0.988 109 E CA 0.686 57.085 56.400 -0.003 0.000 0.811 109 E CB 0.130 29.812 29.700 -0.031 0.000 0.746 109 E HN 0.108 nan 8.360 nan 0.000 0.466 110 V N 1.474 121.397 119.914 0.016 0.000 2.591 110 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 110 V C 1.560 177.665 176.094 0.018 0.000 1.053 110 V CA 1.546 63.858 62.300 0.019 0.000 1.068 110 V CB -0.275 31.581 31.823 0.055 0.000 0.689 110 V HN 0.129 nan 8.190 nan 0.000 0.462 111 D N -0.013 120.413 120.400 0.043 0.000 2.117 111 D HA -0.057 4.583 4.640 -0.000 0.000 0.198 111 D C 1.290 177.589 176.300 -0.001 0.000 0.982 111 D CA 0.659 54.673 54.000 0.024 0.000 0.828 111 D CB -0.043 40.778 40.800 0.035 0.000 0.967 111 D HN 0.580 nan 8.370 nan 0.000 0.464 115 K N 0.575 120.947 120.400 -0.047 0.000 2.057 115 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 115 K C 1.726 178.326 176.600 0.001 0.000 1.049 115 K CA 1.782 58.058 56.287 -0.019 0.000 0.931 115 K CB -0.185 32.310 32.500 -0.008 0.000 0.714 115 K HN 0.296 nan 8.250 nan 0.000 0.440 116 V N 1.370 121.283 119.914 -0.002 0.000 2.427 116 V HA -0.223 3.896 4.120 -0.000 0.000 0.248 116 V C 2.057 178.205 176.094 0.089 0.000 1.051 116 V CA 1.550 63.884 62.300 0.058 0.000 1.048 116 V CB -0.393 31.427 31.823 -0.005 0.000 0.666 116 V HN 0.264 nan 8.190 nan 0.000 0.456 117 I N -0.068 120.468 120.570 -0.057 0.000 2.202 117 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 117 I C 2.733 178.864 176.117 0.024 0.000 1.091 117 I CA 1.632 62.885 61.300 -0.078 0.000 1.368 117 I CB -0.434 37.388 38.000 -0.297 0.000 1.058 117 I HN 0.151 nan 8.210 nan 0.000 0.410 118 K N 0.573 120.975 120.400 0.003 0.000 2.211 118 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 118 K C 2.085 178.693 176.600 0.014 0.000 1.050 118 K CA 1.445 57.739 56.287 0.012 0.000 0.945 118 K CB -0.542 31.956 32.500 -0.003 0.000 0.732 118 K HN 0.653 nan 8.250 nan 0.000 0.451 119 S N -1.138 114.575 115.700 0.021 0.000 2.593 119 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 119 S C 0.255 174.711 174.600 -0.239 0.000 0.966 119 S CA 0.069 58.220 58.200 -0.082 0.000 0.914 119 S CB -0.341 62.799 63.200 -0.100 0.000 0.776 119 S HN 0.638 nan 8.310 nan 0.000 0.523 120 H N 1.433 120.497 119.070 -0.010 0.000 2.317 120 H HA 0.393 4.949 4.556 -0.000 0.000 0.231 120 H C -2.376 172.960 175.328 0.014 0.000 1.442 120 H CA -1.600 54.448 56.048 0.000 0.000 1.336 120 H CB 0.901 30.664 29.762 0.001 0.000 1.533 120 H HN 0.261 nan 8.280 nan 0.000 0.522 121 P HA -0.038 nan 4.420 nan 0.000 0.229 121 P C 0.656 177.993 177.300 0.062 0.000 1.160 121 P CA 0.634 63.770 63.100 0.061 0.000 0.777 121 P CB 0.498 32.215 31.700 0.028 0.000 0.814 122 N N -0.883 117.853 118.700 0.061 0.000 2.467 122 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 122 N C 0.460 176.009 175.510 0.064 0.000 1.106 122 N CA 0.539 53.620 53.050 0.052 0.000 0.892 122 N CB -0.221 38.289 38.487 0.039 0.000 0.969 122 N HN 0.353 nan 8.380 nan 0.000 0.454 123 Q N 0.280 120.138 119.800 0.097 0.000 2.282 123 Q HA 0.367 4.707 4.340 -0.000 0.000 0.260 123 Q C -0.543 175.527 176.000 0.117 0.000 0.964 123 Q CA -0.686 55.175 55.803 0.096 0.000 0.880 123 Q CB 2.043 30.844 28.738 0.104 0.000 1.286 123 Q HN 0.021 nan 8.270 nan 0.000 0.445 124 I N 2.936 123.571 120.570 0.109 0.000 2.416 124 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 124 I C -0.358 175.919 176.117 0.267 0.000 1.051 124 I CA 0.048 61.441 61.300 0.155 0.000 1.375 124 I CB -0.387 37.658 38.000 0.076 0.000 1.407 124 I HN 0.542 nan 8.210 nan 0.000 0.516 125 F N 6.799 126.811 119.950 0.102 0.000 2.467 125 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 125 F C -0.258 175.565 175.800 0.037 0.000 1.123 125 F CA -0.413 57.616 58.000 0.047 0.000 0.964 125 F CB 1.330 40.322 39.000 -0.013 0.000 1.136 125 F HN 0.525 nan 8.300 nan 0.000 0.447 126 Q N 4.164 123.416 119.800 -0.912 0.000 2.331 126 Q HA 0.517 4.857 4.340 -0.000 0.000 0.272 126 Q C -1.124 174.111 176.000 -1.275 0.000 1.062 126 Q CA -0.780 54.585 55.803 -0.731 0.000 0.806 126 Q CB 2.064 30.727 28.738 -0.126 0.000 1.312 126 Q HN 0.845 nan 8.270 nan 0.000 0.431 127 S N 1.024 116.186 115.700 -0.896 0.000 2.719 127 S HA 0.702 5.172 4.470 -0.000 0.000 0.285 127 S C 0.509 174.651 174.600 -0.764 0.000 1.137 127 S CA -0.277 57.393 58.200 -0.883 0.000 1.012 127 S CB 1.355 64.201 63.200 -0.591 0.000 1.134 127 S HN 0.737 nan 8.310 nan 0.000 0.544 128 G N 0.093 108.506 108.800 -0.644 0.000 4.486 128 G HA2 0.488 4.448 3.960 -0.000 0.000 0.306 128 G HA3 0.488 4.448 3.960 -0.000 0.000 0.306 128 G C -0.600 174.314 174.900 0.024 0.000 1.331 128 G CA -0.423 44.545 45.100 -0.220 0.000 1.113 128 G HN 0.361 nan 8.290 nan 0.000 0.594 132 R N 0.368 120.754 120.500 -0.191 0.000 2.241 132 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 132 R C 0.737 176.899 176.300 -0.230 0.000 1.101 132 R CA 1.338 57.174 56.100 -0.440 0.000 0.995 132 R CB 0.004 29.747 30.300 -0.928 0.000 0.870 132 R HN 0.237 nan 8.270 nan 0.000 0.463 133 Y N -0.225 120.078 120.300 0.006 0.000 2.478 133 Y HA 0.075 4.625 4.550 -0.000 0.000 0.261 133 Y C 0.443 176.440 175.900 0.161 0.000 1.127 133 Y CA -0.722 57.429 58.100 0.085 0.000 1.288 133 Y CB 0.099 38.598 38.460 0.065 0.000 1.084 133 Y HN -0.039 nan 8.280 nan 0.000 0.530 134 D N 0.331 120.947 120.400 0.359 0.000 2.458 134 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 134 D C 1.310 177.828 176.300 0.363 0.000 1.146 134 D CA 0.607 54.853 54.000 0.411 0.000 0.877 134 D CB 0.921 42.118 40.800 0.662 0.000 1.176 134 D HN 0.124 nan 8.370 nan 0.000 0.461 135 D N 1.827 122.381 120.400 0.257 0.000 2.133 135 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 135 D C 1.927 178.350 176.300 0.205 0.000 0.997 135 D CA 1.870 55.989 54.000 0.199 0.000 0.840 135 D CB -0.046 40.826 40.800 0.120 0.000 0.947 135 D HN 0.524 nan 8.370 nan 0.000 0.452 136 S N -1.197 114.594 115.700 0.152 0.000 2.355 136 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 136 S C 1.858 176.546 174.600 0.147 0.000 1.031 136 S CA 1.211 59.448 58.200 0.063 0.000 0.993 136 S CB -0.616 62.525 63.200 -0.098 0.000 0.859 136 S HN 0.603 nan 8.310 nan 0.000 0.453 137 Y N 1.918 122.401 120.300 0.304 0.000 2.181 137 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 137 Y C 2.584 178.717 175.900 0.389 0.000 1.146 137 Y CA 1.071 59.410 58.100 0.399 0.000 1.164 137 Y CB -0.305 38.435 38.460 0.467 0.000 0.982 137 Y HN 0.126 nan 8.280 nan 0.000 0.515 138 R N -1.350 119.439 120.500 0.482 0.000 2.081 138 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 138 R C 2.085 178.509 176.300 0.206 0.000 1.131 138 R CA 1.819 58.114 56.100 0.326 0.000 0.960 138 R CB -0.845 29.628 30.300 0.288 0.000 0.856 138 R HN 0.397 nan 8.270 nan 0.000 0.436 139 Y N 1.271 121.642 120.300 0.119 0.000 2.128 139 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 139 Y C 2.349 178.284 175.900 0.060 0.000 1.154 139 Y CA 1.602 59.742 58.100 0.067 0.000 1.149 139 Y CB -0.283 38.209 38.460 0.054 0.000 0.976 139 Y HN 0.066 nan 8.280 nan 0.000 0.505 140 A N -0.098 122.873 122.820 0.250 0.000 1.930 140 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 140 A C 2.124 179.785 177.584 0.129 0.000 1.175 140 A CA 1.879 54.042 52.037 0.211 0.000 0.627 140 A CB -0.650 18.538 19.000 0.313 0.000 0.815 140 A HN 0.423 nan 8.150 nan 0.000 0.443 141 K N 0.236 120.613 120.400 -0.038 0.000 2.097 141 K HA -0.101 4.218 4.320 -0.000 0.000 0.205 141 K C 2.162 178.523 176.600 -0.398 0.000 1.050 141 K CA 1.839 57.755 56.287 -0.617 0.000 0.938 141 K CB -0.275 31.589 32.500 -1.060 0.000 0.718 141 K HN 0.222 nan 8.250 nan 0.000 0.442 142 K N 0.163 120.418 120.400 -0.241 0.000 2.097 142 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 142 K C 2.064 178.538 176.600 -0.209 0.000 1.050 142 K CA 1.304 57.465 56.287 -0.209 0.000 0.938 142 K CB -0.524 31.867 32.500 -0.181 0.000 0.718 142 K HN 0.382 nan 8.250 nan 0.000 0.442 143 I N 0.180 120.616 120.570 -0.224 0.000 2.142 143 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 143 I C 2.304 178.364 176.117 -0.095 0.000 1.078 143 I CA 1.482 62.681 61.300 -0.167 0.000 1.343 143 I CB -0.295 37.619 38.000 -0.144 0.000 1.046 143 I HN 0.064 nan 8.210 nan 0.000 0.405 144 V N 0.627 120.497 119.914 -0.073 0.000 2.343 144 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 144 V C 2.052 178.085 176.094 -0.103 0.000 1.051 144 V CA 1.991 64.260 62.300 -0.052 0.000 1.036 144 V CB -0.706 31.114 31.823 -0.005 0.000 0.654 144 V HN 0.405 nan 8.190 nan 0.000 0.451 145 D N 0.350 120.650 120.400 -0.168 0.000 2.144 145 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 145 D C 1.900 178.140 176.300 -0.100 0.000 0.984 145 D CA 1.034 54.943 54.000 -0.151 0.000 0.834 145 D CB -0.397 40.291 40.800 -0.186 0.000 0.955 145 D HN 0.396 nan 8.370 nan 0.000 0.465 146 N N -0.077 118.565 118.700 -0.096 0.000 2.550 146 N HA 0.005 4.745 4.740 -0.000 0.000 0.186 146 N C 1.298 176.777 175.510 -0.051 0.000 1.110 146 N CA 1.031 54.038 53.050 -0.071 0.000 0.912 146 N CB 0.377 38.817 38.487 -0.079 0.000 0.968 146 N HN 0.261 nan 8.380 nan 0.000 0.448 147 G N 0.690 109.462 108.800 -0.047 0.000 2.136 147 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 147 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 147 G C 0.376 175.267 174.900 -0.015 0.000 0.989 147 G CA 0.288 45.373 45.100 -0.026 0.000 0.682 147 G HN 0.251 nan 8.290 nan 0.000 0.522 148 D N -0.094 120.293 120.400 -0.021 0.000 2.312 148 D HA 0.016 4.656 4.640 -0.000 0.000 0.211 148 D C 2.435 178.743 176.300 0.015 0.000 0.964 148 D CA 1.283 55.276 54.000 -0.012 0.000 0.877 148 D CB 0.066 40.848 40.800 -0.030 0.000 0.924 148 D HN 0.860 nan 8.370 nan 0.000 0.515 149 I N -4.099 116.490 120.570 0.031 0.000 4.009 149 I HA 0.422 4.592 4.170 -0.000 0.000 0.331 149 I C 1.074 177.231 176.117 0.068 0.000 1.462 149 I CA -0.268 61.073 61.300 0.068 0.000 1.117 149 I CB 0.542 38.605 38.000 0.104 0.000 1.091 149 I HN -0.072 nan 8.210 nan 0.000 0.410 150 G N 2.490 111.313 108.800 0.039 0.000 2.547 150 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.271 150 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.271 150 G C -0.290 174.629 174.900 0.033 0.000 1.209 150 G CA 0.119 45.240 45.100 0.034 0.000 0.959 150 G HN 0.500 nan 8.290 nan 0.000 0.563 151 K N 0.094 120.516 120.400 0.036 0.000 2.174 151 K HA 0.565 4.885 4.320 -0.000 0.000 0.275 151 K C 0.564 177.189 176.600 0.042 0.000 1.015 151 K CA -0.477 55.828 56.287 0.031 0.000 0.933 151 K CB 1.205 33.721 32.500 0.026 0.000 1.025 151 K HN 0.413 nan 8.250 nan 0.000 0.463 152 I N 4.693 125.283 120.570 0.034 0.000 2.556 152 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 152 I C 1.407 177.541 176.117 0.029 0.000 1.114 152 I CA 0.271 61.589 61.300 0.030 0.000 1.418 152 I CB 0.338 38.353 38.000 0.025 0.000 1.394 152 I HN 0.684 nan 8.210 nan 0.000 0.552 153 I N 4.040 124.629 120.570 0.032 0.000 3.718 153 I HA 0.266 4.436 4.170 -0.000 0.000 0.297 153 I C 0.282 176.456 176.117 0.095 0.000 1.220 153 I CA 0.157 61.488 61.300 0.051 0.000 1.381 153 I CB 0.422 38.453 38.000 0.051 0.000 1.238 153 I HN 0.540 nan 8.210 nan 0.000 0.448 157 G N 3.191 112.026 108.800 0.058 0.000 2.544 157 G HA2 0.566 4.526 3.960 -0.000 0.000 0.313 157 G HA3 0.566 4.526 3.960 -0.000 0.000 0.313 157 G C -1.838 173.286 174.900 0.373 0.000 1.316 157 G CA -0.174 45.016 45.100 0.150 0.000 0.944 157 G HN 0.287 nan 8.290 nan 0.000 0.489 158 Y N 0.617 120.964 120.300 0.078 0.000 2.393 158 Y HA 0.681 5.231 4.550 -0.000 0.000 0.341 158 Y C 0.594 176.562 175.900 0.114 0.000 0.988 158 Y CA -1.517 56.638 58.100 0.092 0.000 1.078 158 Y CB 2.811 41.331 38.460 0.100 0.000 1.203 158 Y HN 0.692 nan 8.280 nan 0.000 0.453 159 G N 4.721 113.616 108.800 0.158 0.000 2.975 159 G HA2 0.589 4.549 3.960 -0.000 0.000 0.299 159 G HA3 0.589 4.549 3.960 -0.000 0.000 0.299 159 G C -1.452 173.473 174.900 0.042 0.000 1.587 159 G CA -0.329 44.849 45.100 0.130 0.000 1.052 159 G HN 0.480 nan 8.290 nan 0.000 0.545 160 I N 1.623 122.228 120.570 0.058 0.000 2.447 160 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 160 I C -1.040 175.075 176.117 -0.002 0.000 1.023 160 I CA -0.904 60.395 61.300 -0.002 0.000 1.083 160 I CB 2.412 40.404 38.000 -0.013 0.000 1.245 160 I HN 0.151 nan 8.210 nan 0.000 0.434 161 D N 7.807 128.187 120.400 -0.034 0.000 2.283 161 D HA 0.317 4.957 4.640 -0.000 0.000 0.248 161 D C -2.289 173.966 176.300 -0.075 0.000 1.072 161 D CA -1.314 52.666 54.000 -0.034 0.000 0.929 161 D CB 1.028 41.800 40.800 -0.045 0.000 1.182 161 D HN 0.192 nan 8.370 nan 0.000 0.433 162 P HA 0.126 nan 4.420 nan 0.000 0.272 162 P C 1.138 178.354 177.300 -0.140 0.000 1.223 162 P CA -0.256 62.769 63.100 -0.125 0.000 0.784 162 P CB 1.027 32.661 31.700 -0.111 0.000 0.923 163 I N 1.097 121.543 120.570 -0.208 0.000 2.236 163 I HA -0.339 3.831 4.170 -0.000 0.000 0.249 163 I C 2.469 178.473 176.117 -0.187 0.000 1.102 163 I CA 2.376 63.472 61.300 -0.339 0.000 1.365 163 I CB -0.857 36.900 38.000 -0.404 0.000 1.051 163 I HN 0.428 nan 8.210 nan 0.000 0.420 164 S N 0.612 116.244 115.700 -0.114 0.000 2.420 164 S HA -0.085 4.385 4.470 -0.000 0.000 0.237 164 S C 1.378 175.961 174.600 -0.030 0.000 1.023 164 S CA 0.738 58.901 58.200 -0.062 0.000 0.991 164 S CB -1.315 61.856 63.200 -0.049 0.000 0.792 164 S HN 0.459 nan 8.310 nan 0.000 0.488 168 S N 0.685 116.440 115.700 0.092 0.000 2.355 168 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 168 S C 1.786 176.480 174.600 0.156 0.000 1.031 168 S CA 1.362 59.620 58.200 0.097 0.000 0.993 168 S CB -0.186 63.063 63.200 0.081 0.000 0.859 168 S HN 0.305 nan 8.310 nan 0.000 0.453 169 F N 2.215 122.208 119.950 0.071 0.000 2.186 169 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 169 F C 2.356 178.249 175.800 0.154 0.000 1.090 169 F CA 1.960 60.039 58.000 0.132 0.000 1.307 169 F CB -0.982 38.077 39.000 0.099 0.000 1.019 169 F HN 0.186 nan 8.300 nan 0.000 0.489 170 T N 0.549 115.148 114.554 0.075 0.000 2.684 170 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 170 T C 2.246 176.872 174.700 -0.124 0.000 1.036 170 T CA 2.511 64.584 62.100 -0.044 0.000 1.148 170 T CB -0.689 68.209 68.868 0.049 0.000 0.863 170 T HN 0.408 nan 8.240 nan 0.000 0.436 171 K N 1.051 121.423 120.400 -0.047 0.000 2.097 171 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 171 K C 1.872 178.434 176.600 -0.063 0.000 1.049 171 K CA 1.737 57.999 56.287 -0.042 0.000 0.933 171 K CB -1.403 31.100 32.500 0.005 0.000 0.717 171 K HN 0.521 nan 8.250 nan 0.000 0.442 172 F N 1.335 121.159 119.950 -0.210 0.000 2.113 172 F HA 0.119 4.646 4.527 -0.000 0.000 0.297 172 F C 2.478 178.092 175.800 -0.311 0.000 1.103 172 F CA 1.374 59.238 58.000 -0.227 0.000 1.248 172 F CB -0.355 38.523 39.000 -0.204 0.000 0.999 172 F HN 0.186 nan 8.300 nan 0.000 0.475 173 A N -0.594 121.772 122.820 -0.757 0.000 2.119 173 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 173 A C 2.038 179.324 177.584 -0.496 0.000 1.153 173 A CA 1.727 53.271 52.037 -0.822 0.000 0.692 173 A CB -1.276 17.172 19.000 -0.921 0.000 0.799 173 A HN 0.477 nan 8.150 nan 0.000 0.458 174 T N -0.503 113.833 114.554 -0.364 0.000 2.851 174 T HA 0.095 4.445 4.350 -0.000 0.000 0.262 174 T C 2.175 176.737 174.700 -0.229 0.000 1.043 174 T CA 1.754 63.712 62.100 -0.237 0.000 1.140 174 T CB -0.169 68.604 68.868 -0.158 0.000 0.872 174 T HN 0.737 nan 8.240 nan 0.000 0.446 175 E N 0.850 120.896 120.200 -0.257 0.000 2.190 175 E HA 0.617 4.967 4.350 -0.000 0.000 0.191 175 E C 1.011 177.458 176.600 -0.256 0.000 0.978 175 E CA 0.744 57.022 56.400 -0.202 0.000 0.839 175 E CB -0.188 29.433 29.700 -0.133 0.000 0.787 175 E HN 0.676 nan 8.360 nan 0.000 0.473 176 A N 0.280 122.828 122.820 -0.453 0.000 2.386 176 A HA 0.573 4.893 4.320 -0.000 0.000 0.308 176 A C -1.250 176.013 177.584 -0.535 0.000 1.128 176 A CA -0.229 51.522 52.037 -0.478 0.000 0.789 176 A CB 1.544 20.233 19.000 -0.520 0.000 1.325 176 A HN 0.112 nan 8.150 nan 0.000 0.437 177 D N 0.484 120.684 120.400 -0.333 0.000 2.313 177 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 177 D C 1.296 177.508 176.300 -0.146 0.000 1.142 177 D CA 0.552 54.415 54.000 -0.228 0.000 0.847 177 D CB 1.098 41.808 40.800 -0.149 0.000 1.082 177 D HN 0.400 nan 8.370 nan 0.000 0.480 178 S N 2.443 118.096 115.700 -0.079 0.000 2.489 178 S HA 0.146 4.616 4.470 -0.000 0.000 0.228 178 S C 1.737 176.413 174.600 0.127 0.000 0.995 178 S CA 0.510 58.821 58.200 0.185 0.000 0.934 178 S CB -0.017 63.413 63.200 0.384 0.000 0.771 178 S HN 0.817 nan 8.310 nan 0.000 0.522 179 G N 0.443 109.272 108.800 0.048 0.000 2.199 179 G HA2 0.223 4.183 3.960 -0.000 0.000 0.254 179 G HA3 0.223 4.183 3.960 -0.000 0.000 0.254 179 G C 0.901 175.851 174.900 0.082 0.000 0.982 179 G CA 0.040 45.158 45.100 0.031 0.000 0.632 179 G HN 1.965 nan 8.290 nan 0.000 0.529 180 G N -1.540 107.335 108.800 0.125 0.000 2.619 180 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 180 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 180 G C 0.557 175.529 174.900 0.120 0.000 1.256 180 G CA 0.124 45.318 45.100 0.156 0.000 0.826 180 G HN 1.407 nan 8.290 nan 0.000 0.619 181 I N 0.088 120.686 120.570 0.047 0.000 2.208 181 I HA -0.002 4.168 4.170 -0.000 0.000 0.245 181 I C 2.476 178.489 176.117 -0.174 0.000 1.097 181 I CA 2.296 63.517 61.300 -0.130 0.000 1.363 181 I CB -0.320 37.516 38.000 -0.273 0.000 1.051 181 I HN 0.523 nan 8.210 nan 0.000 0.413 182 F N -0.526 119.441 119.950 0.029 0.000 2.113 182 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 182 F C 2.467 178.277 175.800 0.018 0.000 1.103 182 F CA 1.493 59.501 58.000 0.012 0.000 1.248 182 F CB -1.217 37.786 39.000 0.004 0.000 0.999 182 F HN -0.139 nan 8.300 nan 0.000 0.475 183 V N -0.546 119.492 119.914 0.206 0.000 2.343 183 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 183 V C 1.000 177.135 176.094 0.067 0.000 1.051 183 V CA 1.556 63.926 62.300 0.117 0.000 1.036 183 V CB -0.527 31.346 31.823 0.084 0.000 0.654 183 V HN 0.201 nan 8.190 nan 0.000 0.451 187 I N 1.416 122.016 120.570 0.050 0.000 2.264 187 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 187 I C 1.954 178.036 176.117 -0.060 0.000 1.111 187 I CA 1.572 62.885 61.300 0.021 0.000 1.382 187 I CB 0.019 38.046 38.000 0.045 0.000 1.060 187 I HN 0.319 nan 8.210 nan 0.000 0.418 188 H N 0.771 119.852 119.070 0.019 0.000 2.321 188 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 188 H C 1.852 177.064 175.328 -0.194 0.000 1.087 188 H CA 1.836 57.810 56.048 -0.123 0.000 1.319 188 H CB -0.468 29.246 29.762 -0.080 0.000 1.379 188 H HN 0.448 nan 8.280 nan 0.000 0.501 189 D N 0.467 120.897 120.400 0.049 0.000 2.144 189 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 189 D C 2.371 178.657 176.300 -0.024 0.000 0.984 189 D CA 0.655 54.664 54.000 0.016 0.000 0.834 189 D CB -0.093 40.748 40.800 0.069 0.000 0.955 189 D HN 0.358 nan 8.370 nan 0.000 0.465 190 I N 1.066 121.614 120.570 -0.035 0.000 2.179 190 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 190 I C 2.284 178.347 176.117 -0.090 0.000 1.088 190 I CA 1.187 62.461 61.300 -0.044 0.000 1.357 190 I CB -0.179 37.808 38.000 -0.022 0.000 1.051 190 I HN -0.115 nan 8.210 nan 0.000 0.409 191 D N 1.055 121.310 120.400 -0.241 0.000 2.123 191 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 191 D C 2.230 178.470 176.300 -0.099 0.000 0.992 191 D CA 1.427 55.213 54.000 -0.356 0.000 0.833 191 D CB -0.065 40.096 40.800 -1.066 0.000 0.954 191 D HN 0.217 nan 8.370 nan 0.000 0.455 192 L N -0.018 121.183 121.223 -0.036 0.000 2.042 192 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 192 L C 2.592 179.646 176.870 0.307 0.000 1.076 192 L CA 0.828 55.812 54.840 0.240 0.000 0.749 192 L CB -0.403 41.716 42.059 0.100 0.000 0.893 192 L HN 0.190 nan 8.230 nan 0.000 0.432 193 I N -0.640 119.991 120.570 0.102 0.000 2.163 193 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 193 I C 2.792 178.984 176.117 0.126 0.000 1.085 193 I CA 1.359 62.700 61.300 0.068 0.000 1.347 193 I CB -0.299 37.694 38.000 -0.012 0.000 1.044 193 I HN 0.179 nan 8.210 nan 0.000 0.408 194 R N -0.570 119.995 120.500 0.109 0.000 2.081 194 R HA -0.240 4.100 4.340 -0.000 0.000 0.235 194 R C 2.135 178.553 176.300 0.197 0.000 1.131 194 R CA 1.928 58.095 56.100 0.112 0.000 0.960 194 R CB -0.567 29.774 30.300 0.068 0.000 0.856 194 R HN 0.432 nan 8.270 nan 0.000 0.436 195 W N 0.970 122.288 121.300 0.029 0.000 2.354 195 W HA -0.144 4.516 4.660 -0.000 0.000 0.315 195 W C 1.719 178.242 176.519 0.006 0.000 1.206 195 W CA 1.100 58.449 57.345 0.007 0.000 1.290 195 W CB -0.763 28.695 29.460 -0.005 0.000 1.152 195 W HN -0.079 nan 8.180 nan 0.000 0.489 196 F N 0.656 120.558 119.950 -0.080 0.000 2.134 196 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 196 F C 2.799 178.517 175.800 -0.137 0.000 1.097 196 F CA 2.711 60.575 58.000 -0.227 0.000 1.264 196 F CB -1.107 37.804 39.000 -0.148 0.000 1.001 196 F HN -0.043 nan 8.300 nan 0.000 0.479 197 T N -3.952 110.672 114.554 0.116 0.000 3.044 197 T HA 0.279 4.629 4.350 -0.000 0.000 0.255 197 T C 1.857 176.573 174.700 0.027 0.000 1.073 197 T CA 0.625 62.758 62.100 0.055 0.000 1.125 197 T CB -0.266 68.630 68.868 0.048 0.000 0.908 197 T HN 0.422 nan 8.240 nan 0.000 0.480 198 G N 1.200 110.024 108.800 0.041 0.000 2.160 198 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.251 198 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.251 198 G C -0.166 174.756 174.900 0.037 0.000 1.008 198 G CA 0.295 45.418 45.100 0.039 0.000 0.724 198 G HN 0.698 nan 8.290 nan 0.000 0.514 199 Q N -0.403 119.420 119.800 0.039 0.000 2.528 199 Q HA 0.557 4.897 4.340 -0.000 0.000 0.289 199 Q C -1.072 174.945 176.000 0.029 0.000 1.091 199 Q CA -0.681 55.139 55.803 0.029 0.000 0.797 199 Q CB 1.713 30.463 28.738 0.021 0.000 1.466 199 Q HN 0.313 nan 8.270 nan 0.000 0.436 200 D N 0.983 121.395 120.400 0.020 0.000 2.342 200 D HA 0.453 5.093 4.640 -0.000 0.000 0.243 200 D C -2.379 173.927 176.300 0.008 0.000 1.019 200 D CA -1.460 52.550 54.000 0.016 0.000 0.864 200 D CB 1.616 42.425 40.800 0.014 0.000 1.315 200 D HN 0.032 nan 8.370 nan 0.000 0.468 201 P HA -0.009 nan 4.420 nan 0.000 0.268 201 P C 0.935 178.233 177.300 -0.004 0.000 1.204 201 P CA -0.151 62.948 63.100 -0.002 0.000 0.768 201 P CB 0.766 32.461 31.700 -0.009 0.000 0.842 202 V N 0.094 120.006 119.914 -0.003 0.000 3.635 202 V HA 0.270 4.390 4.120 -0.000 0.000 0.266 202 V C 0.458 176.548 176.094 -0.007 0.000 1.316 202 V CA 0.561 62.857 62.300 -0.005 0.000 1.060 202 V CB -0.477 31.344 31.823 -0.003 0.000 0.820 202 V HN 0.467 nan 8.190 nan 0.000 0.447 203 Q N -0.024 119.773 119.800 -0.004 0.000 2.353 203 Q HA 0.759 5.099 4.340 -0.000 0.000 0.275 203 Q C -1.724 174.278 176.000 0.003 0.000 1.029 203 Q CA -0.062 55.740 55.803 -0.001 0.000 0.848 203 Q CB 2.523 31.262 28.738 0.002 0.000 1.390 203 Q HN 0.565 nan 8.270 nan 0.000 0.401 204 A N 2.354 125.177 122.820 0.005 0.000 2.422 204 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 204 A C -2.331 175.294 177.584 0.067 0.000 1.041 204 A CA -0.376 51.660 52.037 -0.002 0.000 0.708 204 A CB 1.258 20.213 19.000 -0.074 0.000 1.257 204 A HN 0.622 nan 8.150 nan 0.000 0.414 205 Y N 1.654 121.906 120.300 -0.079 0.000 2.326 205 Y HA 0.615 5.165 4.550 -0.000 0.000 0.331 205 Y C 0.215 176.064 175.900 -0.085 0.000 0.962 205 Y CA -0.928 57.133 58.100 -0.065 0.000 1.167 205 Y CB 1.454 39.897 38.460 -0.029 0.000 1.148 205 Y HN 0.867 nan 8.280 nan 0.000 0.463 206 G N 6.297 114.852 108.800 -0.409 0.000 2.452 206 G HA2 0.659 4.619 3.960 -0.000 0.000 0.324 206 G HA3 0.659 4.619 3.960 -0.000 0.000 0.324 206 G C -1.909 172.714 174.900 -0.462 0.000 1.214 206 G CA -0.825 44.027 45.100 -0.413 0.000 0.947 206 G HN 0.658 nan 8.290 nan 0.000 0.478 207 L N 1.002 122.060 121.223 -0.275 0.000 2.388 207 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 207 L C 0.255 177.041 176.870 -0.141 0.000 0.998 207 L CA -0.902 53.794 54.840 -0.240 0.000 0.817 207 L CB 2.956 44.855 42.059 -0.267 0.000 1.338 207 L HN 0.747 nan 8.230 nan 0.000 0.414 208 T N -1.756 112.651 114.554 -0.245 0.000 2.930 208 T HA 0.742 5.092 4.350 -0.000 0.000 0.290 208 T C -0.597 173.997 174.700 -0.178 0.000 1.052 208 T CA -0.857 61.043 62.100 -0.333 0.000 1.017 208 T CB 2.069 70.399 68.868 -0.897 0.000 1.137 208 T HN 0.473 nan 8.240 nan 0.000 0.511 209 S N -0.140 115.526 115.700 -0.058 0.000 2.541 209 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 209 S C -0.966 173.704 174.600 0.118 0.000 1.133 209 S CA -0.755 57.461 58.200 0.028 0.000 0.876 209 S CB 1.297 64.485 63.200 -0.020 0.000 1.105 209 S HN 0.689 nan 8.310 nan 0.000 0.470 210 N N 2.692 121.451 118.700 0.098 0.000 2.240 210 N HA 0.311 5.051 4.740 -0.000 0.000 0.240 210 N C 1.025 176.532 175.510 -0.004 0.000 1.277 210 N CA -0.007 53.080 53.050 0.062 0.000 0.873 210 N CB 0.178 38.714 38.487 0.083 0.000 1.222 210 N HN 0.606 nan 8.380 nan 0.000 0.507 211 I N 0.383 120.942 120.570 -0.019 0.000 2.286 211 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 211 I C 2.217 178.273 176.117 -0.102 0.000 1.115 211 I CA 1.257 62.531 61.300 -0.043 0.000 1.392 211 I CB -0.037 37.944 38.000 -0.033 0.000 1.065 211 I HN 0.070 nan 8.210 nan 0.000 0.418 212 A N 0.370 123.091 122.820 -0.164 0.000 2.016 212 A HA 0.377 4.697 4.320 -0.000 0.000 0.217 212 A C 1.419 178.720 177.584 -0.471 0.000 1.162 212 A CA 1.148 52.957 52.037 -0.381 0.000 0.662 212 A CB -0.180 18.556 19.000 -0.440 0.000 0.812 212 A HN 0.380 nan 8.150 nan 0.000 0.450 213 A N -0.695 121.998 122.820 -0.212 0.000 3.156 213 A HA 0.606 4.926 4.320 -0.000 0.000 0.311 213 A C -2.163 175.402 177.584 -0.031 0.000 1.129 213 A CA -0.796 51.188 52.037 -0.088 0.000 0.809 213 A CB 0.445 19.450 19.000 0.008 0.000 1.257 213 A HN 0.061 nan 8.150 nan 0.000 0.491 214 P HA -0.193 nan 4.420 nan 0.000 0.225 214 P C 1.649 178.939 177.300 -0.017 0.000 1.148 214 P CA 1.036 64.126 63.100 -0.018 0.000 0.779 214 P CB 0.257 31.948 31.700 -0.015 0.000 0.780 215 Q N -0.187 119.608 119.800 -0.008 0.000 2.369 215 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 215 Q C 1.756 177.744 176.000 -0.020 0.000 0.963 215 Q CA 1.174 56.973 55.803 -0.008 0.000 0.894 215 Q CB -1.201 27.542 28.738 0.009 0.000 0.965 215 Q HN 0.313 nan 8.270 nan 0.000 0.475 216 L N 0.740 121.953 121.223 -0.017 0.000 2.291 216 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 216 L C 2.552 179.343 176.870 -0.132 0.000 1.120 216 L CA 0.670 55.487 54.840 -0.037 0.000 0.799 216 L CB -0.500 41.566 42.059 0.011 0.000 0.925 216 L HN 0.242 nan 8.230 nan 0.000 0.446 217 A N 0.073 122.814 122.820 -0.131 0.000 2.019 217 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 217 A C 1.775 179.276 177.584 -0.138 0.000 1.164 217 A CA 1.856 53.789 52.037 -0.173 0.000 0.644 217 A CB -0.367 18.579 19.000 -0.089 0.000 0.805 217 A HN 0.352 nan 8.150 nan 0.000 0.449 218 D N 0.138 120.481 120.400 -0.095 0.000 2.144 218 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 218 D C 1.521 177.765 176.300 -0.095 0.000 0.978 218 D CA 1.507 55.460 54.000 -0.078 0.000 0.833 218 D CB -0.348 40.419 40.800 -0.055 0.000 0.961 218 D HN 0.755 nan 8.370 nan 0.000 0.470 219 I N -3.570 116.932 120.570 -0.113 0.000 3.884 219 I HA 0.439 4.609 4.170 -0.000 0.000 0.330 219 I C 1.046 177.068 176.117 -0.158 0.000 1.451 219 I CA -0.114 61.110 61.300 -0.127 0.000 1.165 219 I CB -0.013 37.909 38.000 -0.130 0.000 1.097 219 I HN -0.040 nan 8.210 nan 0.000 0.404 220 G N 0.839 109.522 108.800 -0.196 0.000 2.203 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 220 G C 0.020 174.701 174.900 -0.364 0.000 1.012 220 G CA 0.340 45.287 45.100 -0.256 0.000 0.749 220 G HN 0.583 nan 8.290 nan 0.000 0.512 221 E N -1.159 118.819 120.200 -0.369 0.000 2.232 221 E HA 0.735 5.085 4.350 -0.000 0.000 0.264 221 E C -0.537 175.740 176.600 -0.537 0.000 0.973 221 E CA -0.599 55.638 56.400 -0.272 0.000 0.849 221 E CB 1.029 30.747 29.700 0.030 0.000 1.198 221 E HN 0.102 nan 8.360 nan 0.000 0.407 222 F N 0.851 120.819 119.950 0.031 0.000 2.507 222 F HA 0.166 4.693 4.527 -0.000 0.000 0.325 222 F C 1.523 177.284 175.800 -0.065 0.000 1.116 222 F CA -0.661 57.323 58.000 -0.026 0.000 0.930 222 F CB 1.466 40.430 39.000 -0.060 0.000 1.146 222 F HN 0.372 nan 8.300 nan 0.000 0.447 223 E N 1.214 121.476 120.200 0.104 0.000 2.072 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 223 E C -0.136 176.431 176.600 -0.055 0.000 0.985 223 E CA 1.180 57.583 56.400 0.005 0.000 0.801 223 E CB 0.311 30.010 29.700 -0.002 0.000 0.750 223 E HN 0.603 nan 8.360 nan 0.000 0.452 224 T N -0.644 113.880 114.554 -0.050 0.000 2.861 224 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 224 T C -0.462 174.105 174.700 -0.222 0.000 1.003 224 T CA -0.308 61.710 62.100 -0.135 0.000 0.977 224 T CB 1.793 70.598 68.868 -0.104 0.000 0.996 224 T HN 0.133 nan 8.240 nan 0.000 0.448 225 G N 1.327 109.893 108.800 -0.390 0.000 2.626 225 G HA2 0.596 4.556 3.960 -0.000 0.000 0.304 225 G HA3 0.596 4.556 3.960 -0.000 0.000 0.304 225 G C -1.166 173.563 174.900 -0.284 0.000 1.385 225 G CA -0.446 44.275 45.100 -0.632 0.000 0.957 225 G HN 0.681 nan 8.290 nan 0.000 0.504 226 V N 1.314 121.240 119.914 0.020 0.000 2.417 226 V HA 0.812 4.932 4.120 -0.000 0.000 0.291 226 V C 0.267 176.489 176.094 0.213 0.000 1.024 226 V CA -0.667 61.701 62.300 0.113 0.000 0.861 226 V CB 1.335 33.164 31.823 0.010 0.000 0.985 226 V HN 1.096 nan 8.190 nan 0.000 0.436 227 A N 4.235 127.179 122.820 0.207 0.000 2.374 227 A HA 0.770 5.090 4.320 -0.000 0.000 0.305 227 A C -0.786 176.823 177.584 0.042 0.000 1.053 227 A CA -0.624 51.421 52.037 0.013 0.000 0.726 227 A CB 1.668 20.560 19.000 -0.180 0.000 1.229 227 A HN 0.776 nan 8.150 nan 0.000 0.431 228 Q N 1.968 121.800 119.800 0.053 0.000 2.293 228 Q HA 0.725 5.065 4.340 -0.000 0.000 0.261 228 Q C -1.759 174.290 176.000 0.082 0.000 0.960 228 Q CA -0.448 55.425 55.803 0.117 0.000 0.882 228 Q CB 1.127 29.985 28.738 0.199 0.000 1.275 228 Q HN 0.736 nan 8.270 nan 0.000 0.445 229 L N 3.204 124.462 121.223 0.060 0.000 2.365 229 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 229 L C -0.299 176.593 176.870 0.037 0.000 1.000 229 L CA -0.772 54.085 54.840 0.028 0.000 0.819 229 L CB 1.984 44.041 42.059 -0.003 0.000 1.284 229 L HN 0.578 nan 8.230 nan 0.000 0.418 233 D N 1.604 122.010 120.400 0.011 0.000 2.398 233 D HA 0.440 5.080 4.640 -0.000 0.000 0.210 233 D C 1.427 177.734 176.300 0.013 0.000 1.094 233 D CA 0.749 54.755 54.000 0.011 0.000 0.839 233 D CB 0.182 40.989 40.800 0.012 0.000 0.963 233 D HN 1.067 nan 8.370 nan 0.000 0.506 234 G N 0.001 108.810 108.800 0.015 0.000 2.195 234 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 234 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 234 G C 0.177 175.093 174.900 0.027 0.000 0.990 234 G CA 0.046 45.157 45.100 0.018 0.000 0.639 234 G HN 0.329 nan 8.290 nan 0.000 0.514 235 V N 1.642 121.571 119.914 0.025 0.000 2.811 235 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 235 V C 0.908 177.028 176.094 0.042 0.000 1.063 235 V CA 0.322 62.641 62.300 0.031 0.000 1.088 235 V CB 1.376 33.206 31.823 0.012 0.000 0.982 235 V HN 0.330 nan 8.190 nan 0.000 0.485 236 I N 3.051 123.670 120.570 0.083 0.000 2.530 236 I HA 0.780 4.950 4.170 -0.000 0.000 0.297 236 I C 0.083 176.239 176.117 0.065 0.000 1.011 236 I CA -0.395 60.985 61.300 0.133 0.000 1.107 236 I CB 1.905 40.037 38.000 0.220 0.000 1.285 236 I HN 0.704 nan 8.210 nan 0.000 0.436 237 A N 3.381 126.209 122.820 0.013 0.000 2.454 237 A HA 0.914 5.234 4.320 -0.000 0.000 0.302 237 A C -0.808 176.773 177.584 -0.005 0.000 1.079 237 A CA -0.526 51.417 52.037 -0.157 0.000 0.731 237 A CB 1.848 20.770 19.000 -0.131 0.000 1.299 237 A HN 0.587 nan 8.150 nan 0.000 0.413 238 T N 1.798 116.319 114.554 -0.055 0.000 2.879 238 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 238 T C -0.837 173.918 174.700 0.092 0.000 0.993 238 T CA -0.157 62.005 62.100 0.104 0.000 0.975 238 T CB 0.652 69.674 68.868 0.258 0.000 0.981 238 T HN 0.474 nan 8.240 nan 0.000 0.439 239 L N 3.935 125.230 121.223 0.120 0.000 2.322 239 L HA 0.685 5.024 4.340 -0.000 0.000 0.281 239 L C -0.636 176.322 176.870 0.146 0.000 1.014 239 L CA -0.908 54.021 54.840 0.149 0.000 0.815 239 L CB 1.606 43.766 42.059 0.168 0.000 1.247 239 L HN 0.505 nan 8.230 nan 0.000 0.421 240 I N 1.873 122.480 120.570 0.062 0.000 2.466 240 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 240 I C 0.184 176.216 176.117 -0.142 0.000 1.026 240 I CA -0.380 60.850 61.300 -0.116 0.000 1.078 240 I CB 2.117 39.872 38.000 -0.408 0.000 1.249 240 I HN 0.660 nan 8.210 nan 0.000 0.429 241 G N 3.489 112.180 108.800 -0.181 0.000 2.415 241 G HA2 0.781 4.741 3.960 -0.000 0.000 0.327 241 G HA3 0.781 4.741 3.960 -0.000 0.000 0.327 241 G C -0.660 174.115 174.900 -0.209 0.000 1.182 241 G CA -0.663 44.326 45.100 -0.185 0.000 0.924 241 G HN 0.817 nan 8.290 nan 0.000 0.470 242 G N 0.139 108.842 108.800 -0.162 0.000 2.684 242 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 242 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 242 G C -0.301 174.527 174.900 -0.119 0.000 1.425 242 G CA -0.766 44.254 45.100 -0.134 0.000 0.822 242 G HN 0.555 nan 8.290 nan 0.000 0.482 243 R N -0.834 119.619 120.500 -0.078 0.000 2.549 243 R HA 0.215 4.555 4.340 -0.000 0.000 0.399 243 R C -0.070 176.235 176.300 0.007 0.000 0.964 243 R CA -0.345 55.704 56.100 -0.085 0.000 1.173 243 R CB 0.727 30.919 30.300 -0.181 0.000 1.535 243 R HN 0.534 nan 8.270 nan 0.000 0.551 244 H N 0.307 119.340 119.070 -0.062 0.000 2.637 244 H HA 0.358 4.914 4.556 -0.000 0.000 0.245 244 H C -0.618 174.702 175.328 -0.013 0.000 1.190 244 H CA -0.138 55.892 56.048 -0.031 0.000 0.934 244 H CB 0.970 30.720 29.762 -0.020 0.000 1.950 244 H HN 0.149 nan 8.280 nan 0.000 0.614 245 A N 0.502 123.325 122.820 0.006 0.000 2.440 245 A HA 0.443 4.763 4.320 -0.000 0.000 0.251 245 A C 1.333 178.896 177.584 -0.036 0.000 1.089 245 A CA 0.544 52.588 52.037 0.012 0.000 0.779 245 A CB 0.388 19.339 19.000 -0.083 0.000 1.022 245 A HN 0.517 nan 8.150 nan 0.000 0.492 246 A N 1.613 124.477 122.820 0.072 0.000 1.975 246 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 246 A C 1.747 179.355 177.584 0.041 0.000 1.170 246 A CA 1.344 53.408 52.037 0.044 0.000 0.656 246 A CB -0.653 18.395 19.000 0.081 0.000 0.821 246 A HN 1.046 nan 8.150 nan 0.000 0.449 247 H N -1.623 117.442 119.070 -0.008 0.000 2.512 247 H HA 0.376 4.932 4.556 -0.000 0.000 0.279 247 H C 0.909 176.231 175.328 -0.010 0.000 0.999 247 H CA 1.374 57.414 56.048 -0.014 0.000 1.283 247 H CB -0.248 29.502 29.762 -0.019 0.000 1.421 247 H HN 0.567 nan 8.280 nan 0.000 0.554 248 G N 0.566 109.085 108.800 -0.468 0.000 2.334 248 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.249 248 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.249 248 G C -1.537 173.159 174.900 -0.340 0.000 1.327 248 G CA -0.405 44.514 45.100 -0.301 0.000 0.979 248 G HN 0.411 nan 8.290 nan 0.000 0.471 249 N N 0.834 119.440 118.700 -0.157 0.000 2.415 249 N HA 0.352 5.092 4.740 -0.000 0.000 0.246 249 N C -0.405 175.102 175.510 -0.004 0.000 1.078 249 N CA -0.116 52.903 53.050 -0.052 0.000 0.942 249 N CB 0.891 39.401 38.487 0.040 0.000 1.140 249 N HN 0.496 nan 8.380 nan 0.000 0.501 250 Q N 3.512 123.330 119.800 0.029 0.000 2.349 250 Q HA 0.295 4.635 4.340 -0.000 0.000 0.254 250 Q C -1.489 174.646 176.000 0.224 0.000 0.980 250 Q CA -0.428 55.484 55.803 0.183 0.000 0.924 250 Q CB 0.988 29.908 28.738 0.302 0.000 1.209 250 Q HN 0.309 nan 8.270 nan 0.000 0.445 251 V N 4.984 125.037 119.914 0.232 0.000 2.409 251 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 251 V C -0.689 175.569 176.094 0.273 0.000 1.017 251 V CA -0.665 61.814 62.300 0.298 0.000 0.841 251 V CB 1.510 33.575 31.823 0.403 0.000 1.003 251 V HN 0.815 nan 8.190 nan 0.000 0.426 252 E N 4.117 124.480 120.200 0.272 0.000 2.292 252 E HA 0.681 5.031 4.350 -0.000 0.000 0.272 252 E C -2.082 174.598 176.600 0.134 0.000 0.881 252 E CA -0.839 55.648 56.400 0.145 0.000 0.754 252 E CB 2.551 32.268 29.700 0.028 0.000 1.201 252 E HN 0.508 nan 8.360 nan 0.000 0.425 253 L N 3.565 124.832 121.223 0.073 0.000 2.381 253 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 253 L C -1.129 175.683 176.870 -0.098 0.000 0.988 253 L CA -0.281 54.569 54.840 0.016 0.000 0.824 253 L CB 1.744 43.888 42.059 0.142 0.000 1.263 253 L HN 0.621 nan 8.230 nan 0.000 0.410 254 E N 4.265 124.374 120.200 -0.151 0.000 2.171 254 E HA 0.654 5.004 4.350 -0.000 0.000 0.271 254 E C -1.605 174.860 176.600 -0.225 0.000 0.916 254 E CA -0.597 55.706 56.400 -0.161 0.000 0.774 254 E CB 1.725 31.332 29.700 -0.154 0.000 1.128 254 E HN 0.499 nan 8.360 nan 0.000 0.403 258 S N -1.136 114.641 115.700 0.129 0.000 2.461 258 S HA 0.087 4.557 4.470 -0.000 0.000 0.228 258 S C 0.858 175.525 174.600 0.112 0.000 1.005 258 S CA 1.357 59.626 58.200 0.114 0.000 0.942 258 S CB 0.085 63.327 63.200 0.070 0.000 0.776 258 S HN 0.632 nan 8.310 nan 0.000 0.514 259 N N 0.770 119.535 118.700 0.110 0.000 2.687 259 N HA 0.421 5.161 4.740 -0.000 0.000 0.275 259 N C -0.435 175.120 175.510 0.074 0.000 1.789 259 N CA 0.642 53.735 53.050 0.072 0.000 0.806 259 N CB 0.799 39.309 38.487 0.040 0.000 1.256 259 N HN 0.600 nan 8.380 nan 0.000 0.500 260 G N 0.539 109.413 108.800 0.122 0.000 2.348 260 G HA2 0.094 4.054 3.960 -0.000 0.000 0.606 260 G HA3 0.094 4.054 3.960 -0.000 0.000 0.606 260 G C -1.948 173.178 174.900 0.376 0.000 1.466 260 G CA -1.086 44.081 45.100 0.111 0.000 0.950 260 G HN 0.048 nan 8.290 nan 0.000 0.657 261 W N 0.254 121.558 121.300 0.007 0.000 2.781 261 W HA 0.761 5.421 4.660 0.000 0.000 0.345 261 W C 0.257 176.777 176.519 0.002 0.000 1.085 261 W CA -1.203 56.146 57.345 0.006 0.000 1.198 261 W CB 1.537 31.000 29.460 0.005 0.000 1.423 261 W HN 1.014 nan 8.180 nan 0.000 0.532 262 V N 0.195 120.246 119.914 0.229 0.000 2.680 262 V HA 0.783 4.903 4.120 -0.000 0.000 0.309 262 V C -0.479 175.660 176.094 0.075 0.000 1.052 262 V CA -1.509 60.871 62.300 0.134 0.000 0.908 262 V CB 2.100 33.987 31.823 0.108 0.000 1.001 262 V HN 0.577 nan 8.190 nan 0.000 0.431 263 R N 3.177 123.704 120.500 0.045 0.000 2.599 263 R HA 0.775 5.115 4.340 -0.000 0.000 0.295 263 R C -1.432 174.831 176.300 -0.061 0.000 0.963 263 R CA -0.688 55.401 56.100 -0.018 0.000 0.883 263 R CB 2.429 32.722 30.300 -0.011 0.000 1.171 263 R HN 0.799 nan 8.270 nan 0.000 0.450 264 I N 1.080 121.585 120.570 -0.108 0.000 2.389 264 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 264 I C 0.763 176.794 176.117 -0.143 0.000 0.999 264 I CA -0.228 60.959 61.300 -0.188 0.000 1.129 264 I CB 2.134 39.895 38.000 -0.398 0.000 1.288 264 I HN 0.879 nan 8.210 nan 0.000 0.444 265 G N 4.056 112.780 108.800 -0.127 0.000 2.314 265 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 265 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 265 G C 0.698 175.587 174.900 -0.019 0.000 1.059 265 G CA 0.687 45.752 45.100 -0.059 0.000 0.982 265 G HN 0.850 nan 8.290 nan 0.000 0.505 266 E N -0.686 119.467 120.200 -0.078 0.000 2.085 266 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 266 E C 0.902 177.524 176.600 0.037 0.000 0.994 266 E CA 1.106 57.444 56.400 -0.103 0.000 0.801 266 E CB 0.050 29.599 29.700 -0.252 0.000 0.743 266 E HN 0.869 nan 8.360 nan 0.000 0.453 267 H N -0.655 118.412 119.070 -0.007 0.000 2.495 267 H HA 0.240 4.796 4.556 -0.000 0.000 0.348 267 H C -2.215 173.129 175.328 0.027 0.000 1.113 267 H CA -2.846 53.209 56.048 0.011 0.000 1.195 267 H CB 1.690 31.444 29.762 -0.014 0.000 1.521 267 H HN 0.066 nan 8.280 nan 0.000 0.509 268 P HA 0.031 nan 4.420 nan 0.000 0.220 268 P C -0.838 176.504 177.300 0.070 0.000 1.806 268 P CA -0.468 62.698 63.100 0.111 0.000 0.976 268 P CB -0.274 31.502 31.700 0.127 0.000 1.952 269 D N 1.295 121.730 120.400 0.058 0.000 2.487 269 D HA -0.068 4.572 4.640 -0.000 0.000 0.243 269 D C 1.392 177.692 176.300 0.001 0.000 1.154 269 D CA -0.048 53.971 54.000 0.032 0.000 0.876 269 D CB 1.147 41.962 40.800 0.026 0.000 1.161 269 D HN 0.073 nan 8.370 nan 0.000 0.478 270 L N 3.766 124.989 121.223 0.000 0.000 2.027 270 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 270 L C 0.560 177.420 176.870 -0.015 0.000 1.074 270 L CA 1.779 56.612 54.840 -0.012 0.000 0.745 270 L CB -0.202 41.852 42.059 -0.008 0.000 0.898 270 L HN 0.644 nan 8.230 nan 0.000 0.433 271 N N -2.806 115.889 118.700 -0.009 0.000 3.588 271 N HA 0.212 4.952 4.740 -0.000 0.000 0.340 271 N C -0.210 175.299 175.510 -0.003 0.000 1.609 271 N CA -0.638 52.408 53.050 -0.008 0.000 0.811 271 N CB 0.140 38.624 38.487 -0.004 0.000 2.184 271 N HN -0.124 nan 8.380 nan 0.000 0.577 272 R N -0.402 120.098 120.500 0.001 0.000 2.426 272 R HA 0.403 4.743 4.340 -0.000 0.000 0.263 272 R C -0.485 175.826 176.300 0.017 0.000 0.961 272 R CA -0.213 55.891 56.100 0.006 0.000 1.086 272 R CB 0.067 30.369 30.300 0.004 0.000 1.186 272 R HN 0.254 nan 8.270 nan 0.000 0.537 273 V N 1.267 121.192 119.914 0.017 0.000 2.407 273 V HA 0.199 4.319 4.120 -0.000 0.000 0.278 273 V C 0.328 176.438 176.094 0.026 0.000 1.037 273 V CA -0.337 61.981 62.300 0.030 0.000 0.900 273 V CB 1.696 33.535 31.823 0.027 0.000 0.983 273 V HN 0.078 nan 8.190 nan 0.000 0.459 274 T N 4.688 119.273 114.554 0.052 0.000 2.771 274 T HA 0.535 4.885 4.350 -0.000 0.000 0.281 274 T C -0.221 174.508 174.700 0.048 0.000 0.982 274 T CA -0.316 61.788 62.100 0.008 0.000 0.978 274 T CB 1.508 70.385 68.868 0.015 0.000 0.930 274 T HN 0.359 nan 8.240 nan 0.000 0.447 275 V N 4.163 124.036 119.914 -0.067 0.000 2.472 275 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 275 V C -0.819 175.193 176.094 -0.138 0.000 1.037 275 V CA -0.771 61.534 62.300 0.009 0.000 0.908 275 V CB 0.947 32.768 31.823 -0.003 0.000 0.985 275 V HN 0.761 nan 8.190 nan 0.000 0.454 276 F N 5.127 125.076 119.950 -0.002 0.000 2.403 276 F HA 0.583 5.110 4.527 -0.000 0.000 0.355 276 F C 0.321 176.119 175.800 -0.002 0.000 1.119 276 F CA -0.617 57.382 58.000 -0.002 0.000 1.007 276 F CB 1.240 40.239 39.000 -0.001 0.000 1.194 276 F HN 0.730 nan 8.300 nan 0.000 0.443 277 N N -0.433 118.331 118.700 0.108 0.000 3.387 277 N HA 0.231 4.971 4.740 -0.000 0.000 0.322 277 N C 0.139 175.677 175.510 0.047 0.000 1.588 277 N CA -0.773 52.320 53.050 0.072 0.000 0.778 277 N CB 0.122 38.633 38.487 0.041 0.000 1.883 277 N HN 0.222 nan 8.380 nan 0.000 0.628 278 D N -1.327 119.091 120.400 0.032 0.000 2.351 278 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 278 D C 0.848 177.155 176.300 0.011 0.000 0.968 278 D CA 1.167 55.181 54.000 0.023 0.000 0.899 278 D CB -0.171 40.639 40.800 0.018 0.000 0.907 278 D HN 0.473 nan 8.370 nan 0.000 0.514 279 Q N 0.075 119.875 119.800 0.001 0.000 2.378 279 Q HA 0.233 4.573 4.340 -0.000 0.000 0.205 279 Q C 1.356 177.342 176.000 -0.023 0.000 0.954 279 Q CA 0.977 56.772 55.803 -0.013 0.000 0.901 279 Q CB 0.638 29.363 28.738 -0.023 0.000 0.981 279 Q HN 0.507 nan 8.270 nan 0.000 0.483 280 G N -0.127 108.662 108.800 -0.020 0.000 2.456 280 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.204 280 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.204 280 G C -1.095 173.739 174.900 -0.110 0.000 1.193 280 G CA -0.371 44.707 45.100 -0.036 0.000 1.220 280 G HN 0.032 nan 8.290 nan 0.000 0.565 281 V N 1.106 120.904 119.914 -0.193 0.000 2.347 281 V HA 0.626 4.746 4.120 -0.000 0.000 0.280 281 V C 0.160 176.077 176.094 -0.296 0.000 1.021 281 V CA -0.521 61.531 62.300 -0.412 0.000 0.847 281 V CB 1.093 32.639 31.823 -0.461 0.000 0.990 281 V HN 0.879 nan 8.190 nan 0.000 0.444 282 V N 5.814 125.549 119.914 -0.298 0.000 2.540 282 V HA 0.617 4.737 4.120 -0.000 0.000 0.302 282 V C -0.168 175.837 176.094 -0.148 0.000 1.035 282 V CA -0.906 61.288 62.300 -0.176 0.000 0.873 282 V CB 2.173 33.928 31.823 -0.115 0.000 0.992 282 V HN 0.686 nan 8.190 nan 0.000 0.428 283 R N 3.869 124.303 120.500 -0.110 0.000 2.275 283 R HA 0.472 4.812 4.340 -0.000 0.000 0.326 283 R C -2.692 173.585 176.300 -0.038 0.000 0.973 283 R CA -2.258 53.804 56.100 -0.064 0.000 0.854 283 R CB 1.404 31.681 30.300 -0.038 0.000 1.156 283 R HN 0.473 nan 8.270 nan 0.000 0.487 284 P HA 0.069 nan 4.420 nan 0.000 0.266 284 P C -0.487 176.818 177.300 0.008 0.000 1.195 284 P CA 0.309 63.405 63.100 -0.007 0.000 0.768 284 P CB 0.694 32.390 31.700 -0.006 0.000 0.838 285 S N 1.215 116.928 115.700 0.021 0.000 2.621 285 S HA 0.466 4.936 4.470 -0.000 0.000 0.302 285 S C 0.010 174.612 174.600 0.004 0.000 1.093 285 S CA -0.766 57.456 58.200 0.036 0.000 1.017 285 S CB 0.633 63.894 63.200 0.101 0.000 1.077 285 S HN 0.242 nan 8.310 nan 0.000 0.517 286 L N 2.260 123.481 121.223 -0.004 0.000 2.483 286 L HA 0.139 4.478 4.340 -0.000 0.000 0.276 286 L C 1.210 178.057 176.870 -0.037 0.000 1.213 286 L CA 0.093 54.917 54.840 -0.027 0.000 0.843 286 L CB 0.300 42.336 42.059 -0.039 0.000 1.107 286 L HN 0.599 nan 8.230 nan 0.000 0.487 287 Q N 0.765 120.540 119.800 -0.042 0.000 2.217 287 Q HA 0.197 4.537 4.340 -0.000 0.000 0.217 287 Q C -0.381 175.599 176.000 -0.033 0.000 0.844 287 Q CA 0.099 55.874 55.803 -0.046 0.000 0.957 287 Q CB 1.052 29.762 28.738 -0.047 0.000 1.127 287 Q HN 0.772 nan 8.270 nan 0.000 0.503 288 S N -1.139 114.542 115.700 -0.031 0.000 2.547 288 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 288 S C 0.512 175.118 174.600 0.011 0.000 1.150 288 S CA -0.833 57.354 58.200 -0.022 0.000 0.850 288 S CB 0.138 63.245 63.200 -0.156 0.000 1.118 288 S HN 0.119 nan 8.310 nan 0.000 0.461 289 F N 1.194 121.225 119.950 0.136 0.000 2.202 289 F HA 0.189 4.716 4.527 -0.000 0.000 0.301 289 F C 1.926 177.939 175.800 0.356 0.000 1.082 289 F CA 1.414 59.578 58.000 0.273 0.000 1.313 289 F CB -1.167 38.035 39.000 0.336 0.000 1.024 289 F HN 0.717 nan 8.300 nan 0.000 0.495 290 G N 0.527 108.901 108.800 -0.710 0.000 2.421 290 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 290 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 290 G C 1.526 176.416 174.900 -0.016 0.000 1.171 290 G CA 0.831 45.717 45.100 -0.358 0.000 0.775 290 G HN 0.368 nan 8.290 nan 0.000 0.543 291 E N 0.364 120.507 120.200 -0.094 0.000 2.106 291 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 291 E C 2.526 179.099 176.600 -0.046 0.000 0.984 291 E CA 0.823 57.197 56.400 -0.044 0.000 0.806 291 E CB -0.175 29.487 29.700 -0.065 0.000 0.750 291 E HN 0.350 nan 8.360 nan 0.000 0.458 292 R N 0.218 120.662 120.500 -0.092 0.000 2.066 292 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 292 R C 1.141 177.189 176.300 -0.420 0.000 1.131 292 R CA 1.189 57.109 56.100 -0.300 0.000 0.955 292 R CB -0.377 29.668 30.300 -0.425 0.000 0.851 292 R HN 0.068 nan 8.270 nan 0.000 0.432 293 F N 0.232 120.209 119.950 0.044 0.000 2.772 293 F HA 0.262 4.789 4.527 -0.000 0.000 0.302 293 F C 0.953 176.692 175.800 -0.101 0.000 1.136 293 F CA -0.528 57.401 58.000 -0.118 0.000 1.322 293 F CB 0.184 38.960 39.000 -0.372 0.000 0.967 293 F HN 0.098 nan 8.300 nan 0.000 0.513 294 D N 0.410 120.963 120.400 0.256 0.000 2.104 294 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 294 D C 2.094 178.544 176.300 0.250 0.000 0.994 294 D CA 2.173 56.403 54.000 0.382 0.000 0.830 294 D CB 0.234 41.178 40.800 0.239 0.000 0.959 294 D HN 0.129 nan 8.370 nan 0.000 0.452 295 T N -0.379 114.244 114.554 0.116 0.000 2.746 295 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 295 T C 1.952 176.698 174.700 0.077 0.000 1.039 295 T CA 1.424 63.557 62.100 0.054 0.000 1.142 295 T CB -0.551 68.350 68.868 0.055 0.000 0.866 295 T HN 0.290 nan 8.240 nan 0.000 0.444 296 A N 1.119 124.000 122.820 0.101 0.000 1.902 296 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 296 A C 1.942 179.535 177.584 0.016 0.000 1.181 296 A CA 1.331 53.411 52.037 0.072 0.000 0.623 296 A CB -0.988 18.053 19.000 0.068 0.000 0.818 296 A HN 0.428 nan 8.150 nan 0.000 0.443 297 F N 0.802 120.861 119.950 0.183 0.000 2.134 297 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 297 F C 2.762 178.657 175.800 0.159 0.000 1.097 297 F CA 1.736 59.865 58.000 0.215 0.000 1.264 297 F CB -1.230 37.912 39.000 0.237 0.000 1.001 297 F HN 0.149 nan 8.300 nan 0.000 0.479 298 T N -0.764 113.890 114.554 0.168 0.000 2.737 298 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 298 T C 1.480 176.162 174.700 -0.030 0.000 1.038 298 T CA 1.642 63.691 62.100 -0.084 0.000 1.144 298 T CB -0.334 68.310 68.868 -0.374 0.000 0.866 298 T HN 0.106 nan 8.240 nan 0.000 0.434 299 D N 1.204 121.596 120.400 -0.014 0.000 2.144 299 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 299 D C 2.309 178.516 176.300 -0.156 0.000 0.978 299 D CA 1.108 55.105 54.000 -0.005 0.000 0.833 299 D CB -0.295 40.570 40.800 0.107 0.000 0.961 299 D HN 0.725 nan 8.370 nan 0.000 0.470 300 E N 0.422 120.364 120.200 -0.430 0.000 2.106 300 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 300 E C 2.003 178.446 176.600 -0.262 0.000 0.984 300 E CA 0.820 56.707 56.400 -0.855 0.000 0.806 300 E CB -0.336 28.826 29.700 -0.897 0.000 0.750 300 E HN 0.021 nan 8.360 nan 0.000 0.458 301 V N 1.164 120.978 119.914 -0.167 0.000 2.358 301 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 301 V C 2.599 178.727 176.094 0.057 0.000 1.047 301 V CA 2.079 64.294 62.300 -0.143 0.000 1.035 301 V CB -0.569 31.123 31.823 -0.218 0.000 0.658 301 V HN 0.271 nan 8.190 nan 0.000 0.452 302 Q N 0.626 120.438 119.800 0.019 0.000 2.096 302 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 302 Q C 1.827 177.872 176.000 0.075 0.000 0.982 302 Q CA 2.417 58.247 55.803 0.046 0.000 0.850 302 Q CB -0.570 28.184 28.738 0.027 0.000 0.901 302 Q HN 0.703 nan 8.270 nan 0.000 0.422 303 D N -1.236 119.216 120.400 0.087 0.000 2.123 303 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 303 D C 1.502 177.902 176.300 0.167 0.000 0.992 303 D CA 1.255 55.346 54.000 0.153 0.000 0.833 303 D CB -0.305 40.655 40.800 0.267 0.000 0.954 303 D HN 0.366 nan 8.370 nan 0.000 0.455 304 F N 0.341 120.315 119.950 0.040 0.000 2.102 304 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 304 F C 2.040 177.857 175.800 0.028 0.000 1.105 304 F CA 1.067 59.094 58.000 0.045 0.000 1.239 304 F CB -0.563 38.464 39.000 0.045 0.000 0.991 304 F HN -0.108 nan 8.300 nan 0.000 0.474 305 V N 1.317 121.175 119.914 -0.093 0.000 2.255 305 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 305 V C 2.218 178.217 176.094 -0.159 0.000 1.051 305 V CA 2.308 64.505 62.300 -0.171 0.000 1.018 305 V CB -0.968 30.868 31.823 0.022 0.000 0.641 305 V HN 0.369 nan 8.190 nan 0.000 0.445 306 N N 0.710 119.374 118.700 -0.059 0.000 2.149 306 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 306 N C 1.633 177.109 175.510 -0.055 0.000 1.019 306 N CA 1.350 54.379 53.050 -0.034 0.000 0.857 306 N CB -0.652 37.846 38.487 0.017 0.000 0.997 306 N HN 0.476 nan 8.380 nan 0.000 0.426 307 N N 0.422 119.078 118.700 -0.073 0.000 2.120 307 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 307 N C 1.798 177.227 175.510 -0.135 0.000 1.024 307 N CA 0.536 53.544 53.050 -0.069 0.000 0.852 307 N CB -0.410 38.068 38.487 -0.016 0.000 1.003 307 N HN 0.058 nan 8.380 nan 0.000 0.424 308 V N 1.582 121.329 119.914 -0.279 0.000 2.307 308 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 308 V C 2.261 178.270 176.094 -0.142 0.000 1.045 308 V CA 1.112 63.253 62.300 -0.265 0.000 1.024 308 V CB -0.363 31.198 31.823 -0.437 0.000 0.651 308 V HN 0.200 nan 8.190 nan 0.000 0.449 309 I N -0.248 120.249 120.570 -0.122 0.000 2.179 309 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 309 I C 2.254 178.345 176.117 -0.043 0.000 1.088 309 I CA 1.361 62.621 61.300 -0.067 0.000 1.357 309 I CB -0.360 37.610 38.000 -0.051 0.000 1.051 309 I HN 0.130 nan 8.210 nan 0.000 0.409 310 V N 0.612 120.503 119.914 -0.038 0.000 3.041 310 V HA 0.059 4.179 4.120 -0.000 0.000 0.260 310 V C 1.348 177.433 176.094 -0.015 0.000 1.105 310 V CA 1.062 63.351 62.300 -0.018 0.000 1.125 310 V CB -0.774 31.046 31.823 -0.006 0.000 0.730 310 V HN 0.745 nan 8.190 nan 0.000 0.479 311 G N 1.247 110.032 108.800 -0.026 0.000 2.326 311 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.286 311 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.286 311 G C -0.067 174.834 174.900 0.002 0.000 1.096 311 G CA 0.648 45.739 45.100 -0.015 0.000 1.003 311 G HN 0.563 nan 8.290 nan 0.000 0.503 312 K N 0.076 120.478 120.400 0.004 0.000 2.443 312 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 312 K C 0.247 176.872 176.600 0.040 0.000 0.933 312 K CA -0.825 55.477 56.287 0.024 0.000 0.792 312 K CB 1.448 33.964 32.500 0.026 0.000 1.185 312 K HN 0.422 nan 8.250 nan 0.000 0.425 313 Q N 3.348 123.181 119.800 0.055 0.000 2.352 313 Q HA 0.310 4.650 4.340 -0.000 0.000 0.260 313 Q C -1.878 174.174 176.000 0.086 0.000 0.976 313 Q CA -1.710 54.141 55.803 0.080 0.000 0.881 313 Q CB 0.834 29.623 28.738 0.084 0.000 1.235 313 Q HN 0.582 nan 8.270 nan 0.000 0.419 314 P HA -0.010 nan 4.420 nan 0.000 0.272 314 P C 0.427 177.778 177.300 0.084 0.000 1.230 314 P CA -0.037 63.131 63.100 0.114 0.000 0.788 314 P CB 0.935 32.718 31.700 0.139 0.000 0.949 315 E N 0.913 121.149 120.200 0.061 0.000 2.070 315 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 315 E C -0.002 176.616 176.600 0.030 0.000 1.004 315 E CA 0.961 57.379 56.400 0.030 0.000 0.805 315 E CB -0.030 29.660 29.700 -0.017 0.000 0.744 315 E HN 0.179 nan 8.360 nan 0.000 0.451 316 V N 3.067 122.998 119.914 0.028 0.000 2.446 316 V HA 0.018 4.138 4.120 -0.000 0.000 0.276 316 V C 0.648 176.799 176.094 0.095 0.000 1.030 316 V CA 0.402 62.737 62.300 0.058 0.000 1.033 316 V CB 0.420 32.299 31.823 0.094 0.000 0.993 316 V HN 0.351 nan 8.190 nan 0.000 0.477 317 T N 2.228 116.846 114.554 0.108 0.000 2.824 317 T HA 0.361 4.711 4.350 -0.000 0.000 0.277 317 T C 1.240 176.037 174.700 0.162 0.000 0.975 317 T CA -0.523 61.654 62.100 0.128 0.000 0.966 317 T CB 1.480 70.408 68.868 0.099 0.000 1.054 317 T HN 0.150 nan 8.240 nan 0.000 0.533 318 V N 0.690 120.707 119.914 0.173 0.000 2.407 318 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 318 V C 2.546 178.705 176.094 0.109 0.000 1.055 318 V CA 2.230 64.621 62.300 0.152 0.000 1.049 318 V CB -1.238 30.602 31.823 0.028 0.000 0.662 318 V HN 1.063 nan 8.190 nan 0.000 0.455 319 D N 0.419 120.873 120.400 0.089 0.000 2.123 319 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 319 D C 1.773 178.136 176.300 0.104 0.000 0.992 319 D CA 1.571 55.618 54.000 0.079 0.000 0.833 319 D CB -0.136 40.701 40.800 0.062 0.000 0.954 319 D HN 0.411 nan 8.370 nan 0.000 0.455 320 D N -0.611 119.866 120.400 0.129 0.000 2.149 320 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 320 D C 2.088 178.539 176.300 0.252 0.000 0.990 320 D CA 1.421 55.520 54.000 0.165 0.000 0.839 320 D CB -0.672 40.235 40.800 0.178 0.000 0.948 320 D HN 0.414 nan 8.370 nan 0.000 0.460 321 G N 0.491 109.442 108.800 0.252 0.000 2.421 321 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 321 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 321 G C 1.818 176.827 174.900 0.181 0.000 1.143 321 G CA 0.101 45.343 45.100 0.235 0.000 0.784 321 G HN 0.247 nan 8.290 nan 0.000 0.541 322 I N 0.160 120.817 120.570 0.145 0.000 2.233 322 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 322 I C 2.783 178.987 176.117 0.145 0.000 1.093 322 I CA 1.041 62.425 61.300 0.141 0.000 1.380 322 I CB -0.122 37.940 38.000 0.104 0.000 1.067 322 I HN 0.060 nan 8.210 nan 0.000 0.413 323 K N 0.981 121.450 120.400 0.116 0.000 2.026 323 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 323 K C 2.267 178.925 176.600 0.096 0.000 1.048 323 K CA 1.602 57.941 56.287 0.087 0.000 0.929 323 K CB -0.336 32.203 32.500 0.066 0.000 0.713 323 K HN 0.295 nan 8.250 nan 0.000 0.439 324 A N 1.251 124.143 122.820 0.119 0.000 1.978 324 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 324 A C 2.070 179.731 177.584 0.128 0.000 1.170 324 A CA 1.249 53.350 52.037 0.107 0.000 0.636 324 A CB -0.425 18.655 19.000 0.134 0.000 0.810 324 A HN 0.257 nan 8.150 nan 0.000 0.448 325 L N -0.530 120.791 121.223 0.163 0.000 2.095 325 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 325 L C 2.164 179.170 176.870 0.227 0.000 1.080 325 L CA 2.012 56.952 54.840 0.166 0.000 0.759 325 L CB -0.404 41.751 42.059 0.160 0.000 0.914 325 L HN 0.283 nan 8.230 nan 0.000 0.439 326 K N -0.407 120.145 120.400 0.253 0.000 2.097 326 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 326 K C 2.054 178.723 176.600 0.114 0.000 1.049 326 K CA 1.834 58.251 56.287 0.217 0.000 0.933 326 K CB -0.265 32.269 32.500 0.055 0.000 0.717 326 K HN 0.355 nan 8.250 nan 0.000 0.442 327 I N 0.884 121.498 120.570 0.073 0.000 2.202 327 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 327 I C 2.496 178.612 176.117 -0.001 0.000 1.091 327 I CA 1.059 62.371 61.300 0.021 0.000 1.368 327 I CB -0.337 37.670 38.000 0.012 0.000 1.058 327 I HN 0.110 nan 8.210 nan 0.000 0.410 328 A N 0.537 123.383 122.820 0.044 0.000 1.902 328 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 328 A C 2.293 179.906 177.584 0.049 0.000 1.181 328 A CA 1.502 53.572 52.037 0.055 0.000 0.623 328 A CB -0.345 18.726 19.000 0.118 0.000 0.818 328 A HN 0.193 nan 8.150 nan 0.000 0.443 329 K N -0.216 120.242 120.400 0.098 0.000 2.148 329 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 329 K C 2.181 178.818 176.600 0.062 0.000 1.050 329 K CA 1.135 57.494 56.287 0.120 0.000 0.942 329 K CB -0.589 32.056 32.500 0.242 0.000 0.724 329 K HN 0.460 nan 8.250 nan 0.000 0.446 330 A N 0.708 123.538 122.820 0.018 0.000 1.969 330 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 330 A C 2.543 180.045 177.584 -0.137 0.000 1.169 330 A CA 1.410 53.425 52.037 -0.037 0.000 0.635 330 A CB -0.773 18.205 19.000 -0.038 0.000 0.810 330 A HN 0.346 nan 8.150 nan 0.000 0.445 331 C N -1.576 117.553 119.300 -0.285 0.000 2.466 331 C HA -0.033 4.427 4.460 -0.000 0.000 0.278 331 C C 2.787 177.434 174.990 -0.572 0.000 1.288 331 C CA 1.253 59.880 59.018 -0.651 0.000 1.722 331 C CB -0.936 26.028 27.740 -1.294 0.000 2.017 331 C HN 0.734 nan 8.230 nan 0.000 0.488 332 Q N 0.977 120.653 119.800 -0.206 0.000 2.079 332 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 332 Q C 2.232 178.258 176.000 0.044 0.000 0.974 332 Q CA 1.634 57.515 55.803 0.131 0.000 0.840 332 Q CB -0.482 28.403 28.738 0.245 0.000 0.898 332 Q HN 0.720 nan 8.270 nan 0.000 0.430 333 Q N -0.848 118.960 119.800 0.013 0.000 2.050 333 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 333 Q C 2.104 178.100 176.000 -0.006 0.000 0.980 333 Q CA 1.696 57.511 55.803 0.020 0.000 0.840 333 Q CB -0.365 28.390 28.738 0.028 0.000 0.898 333 Q HN 0.433 nan 8.270 nan 0.000 0.424 334 S N -0.372 115.301 115.700 -0.045 0.000 2.365 334 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 334 S C 1.923 176.498 174.600 -0.042 0.000 1.039 334 S CA 1.475 59.654 58.200 -0.035 0.000 1.033 334 S CB -0.404 62.757 63.200 -0.065 0.000 0.887 334 S HN 0.548 nan 8.310 nan 0.000 0.447 335 A N 1.586 124.354 122.820 -0.086 0.000 1.902 335 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 335 A C 1.992 179.523 177.584 -0.089 0.000 1.181 335 A CA 1.888 53.856 52.037 -0.115 0.000 0.623 335 A CB -0.966 17.956 19.000 -0.130 0.000 0.818 335 A HN 0.629 nan 8.150 nan 0.000 0.443 336 N N 0.322 118.998 118.700 -0.041 0.000 2.142 336 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 336 N C 1.608 177.133 175.510 0.026 0.000 1.023 336 N CA 1.770 54.827 53.050 0.011 0.000 0.852 336 N CB -0.502 38.025 38.487 0.066 0.000 0.998 336 N HN 0.759 nan 8.380 nan 0.000 0.424 337 I N -3.907 116.676 120.570 0.023 0.000 3.578 337 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 337 I C 0.889 177.025 176.117 0.031 0.000 1.280 337 I CA 0.352 61.669 61.300 0.029 0.000 1.347 337 I CB -0.327 37.690 38.000 0.028 0.000 1.051 337 I HN 0.045 nan 8.210 nan 0.000 0.460 338 G N 2.034 110.853 108.800 0.030 0.000 2.246 338 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 338 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 338 G C -0.086 174.862 174.900 0.081 0.000 1.055 338 G CA 0.423 45.555 45.100 0.053 0.000 0.851 338 G HN 0.610 nan 8.290 nan 0.000 0.500 339 K N -1.408 119.041 120.400 0.082 0.000 2.482 339 K HA 0.629 4.949 4.320 -0.000 0.000 0.257 339 K C -0.462 176.199 176.600 0.103 0.000 0.969 339 K CA -1.303 55.030 56.287 0.076 0.000 0.842 339 K CB 1.772 34.295 32.500 0.039 0.000 1.359 339 K HN 0.019 nan 8.250 nan 0.000 0.441 340 L N 1.845 123.111 121.223 0.071 0.000 2.453 340 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 340 L C -0.864 176.026 176.870 0.033 0.000 1.182 340 L CA 0.222 55.100 54.840 0.062 0.000 0.858 340 L CB 1.050 43.107 42.059 -0.003 0.000 1.120 340 L HN 0.284 nan 8.230 nan 0.000 0.474 341 V N 4.252 124.182 119.914 0.027 0.000 2.409 341 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 341 V C -0.598 175.493 176.094 -0.005 0.000 1.020 341 V CA -1.006 61.297 62.300 0.004 0.000 0.848 341 V CB 1.701 33.519 31.823 -0.009 0.000 0.990 341 V HN 0.629 nan 8.190 nan 0.000 0.430 342 D N 4.788 125.183 120.400 -0.009 0.000 2.264 342 D HA 0.456 5.096 4.640 -0.000 0.000 0.250 342 D C -0.210 176.078 176.300 -0.020 0.000 1.113 342 D CA 0.138 54.130 54.000 -0.013 0.000 0.871 342 D CB 1.939 42.731 40.800 -0.013 0.000 1.167 342 D HN 0.328 nan 8.370 nan 0.000 0.447 343 I N 2.203 122.760 120.570 -0.021 0.000 2.354 343 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 343 I C 0.231 176.331 176.117 -0.028 0.000 0.989 343 I CA -0.339 60.945 61.300 -0.027 0.000 1.188 343 I CB 1.370 39.356 38.000 -0.023 0.000 1.342 343 I HN 0.136 nan 8.210 nan 0.000 0.457 344 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 344 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 344 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 344 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 344 Q HN 0.000 nan 8.270 nan 0.000 0.481