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 1htd_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPQRYIELVV VADHRVFMKY NSDLNTIRTR VHEIVNFING FYRSLNIHVS DATA SEQUENCE LTDLEIWSNE DQINIQSASS DTLNAFAEWR ETDLLNRKSH DNAQLLTAIE DATA SEQUENCE LDEETLGLAP LGTMcDPKLS IGIVQDHSPI NLLMGVTMAH ELGHNLGMEH DATA SEQUENCE DGKDcLRGAS LcIMRPGLTK GRSYEFSDDS MHYYERFLKQ YKPQcILNKP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.897 176.870 0.045 0.000 1.165 3 L CA 0.000 54.863 54.840 0.039 0.000 0.813 3 L CB 0.000 42.125 42.059 0.110 0.000 0.961 4 P HA 0.158 nan 4.420 nan 0.000 0.276 4 P C -1.029 176.286 177.300 0.025 0.000 1.261 4 P CA -0.508 62.608 63.100 0.027 0.000 0.800 4 P CB 1.141 32.852 31.700 0.020 0.000 1.066 5 Q N 1.331 121.127 119.800 -0.006 0.000 2.296 5 Q HA 0.195 4.535 4.340 0.001 0.000 0.262 5 Q C -0.484 175.417 176.000 -0.165 0.000 0.981 5 Q CA 0.368 56.107 55.803 -0.106 0.000 0.905 5 Q CB 0.314 28.982 28.738 -0.117 0.000 1.186 5 Q HN 0.214 nan 8.270 nan 0.000 0.399 6 R N 3.129 123.471 120.500 -0.264 0.000 2.892 6 R HA 0.504 4.844 4.340 0.001 0.000 0.265 6 R C -1.199 174.835 176.300 -0.445 0.000 1.025 6 R CA -0.734 55.257 56.100 -0.182 0.000 0.982 6 R CB 1.354 31.677 30.300 0.037 0.000 1.185 6 R HN 0.694 nan 8.270 nan 0.000 0.484 7 Y N 0.558 120.909 120.300 0.085 0.000 2.373 7 Y HA 0.498 5.049 4.550 0.001 0.000 0.336 7 Y C 0.136 176.069 175.900 0.056 0.000 0.979 7 Y CA -0.574 57.581 58.100 0.091 0.000 1.080 7 Y CB 1.859 40.378 38.460 0.098 0.000 1.190 7 Y HN 0.296 nan 8.280 nan 0.000 0.446 8 I N 3.504 124.165 120.570 0.152 0.000 2.330 8 I HA 0.283 4.453 4.170 0.001 0.000 0.289 8 I C -0.505 175.668 176.117 0.094 0.000 1.001 8 I CA -0.612 60.735 61.300 0.078 0.000 1.193 8 I CB 1.280 39.259 38.000 -0.036 0.000 1.345 8 I HN 0.589 nan 8.210 nan 0.000 0.461 9 E N 6.427 126.693 120.200 0.110 0.000 1.996 9 E HA 0.277 4.628 4.350 0.001 0.000 0.280 9 E C -0.831 175.842 176.600 0.122 0.000 1.092 9 E CA -0.540 55.927 56.400 0.111 0.000 0.862 9 E CB 1.358 31.125 29.700 0.112 0.000 1.066 9 E HN 0.323 nan 8.360 nan 0.000 0.396 10 L N 3.864 125.141 121.223 0.089 0.000 2.309 10 L HA 0.381 4.721 4.340 0.001 0.000 0.282 10 L C -1.069 175.839 176.870 0.064 0.000 1.036 10 L CA -0.677 54.217 54.840 0.090 0.000 0.806 10 L CB 1.469 43.553 42.059 0.041 0.000 1.220 10 L HN 0.197 nan 8.230 nan 0.000 0.429 11 V N 5.775 125.728 119.914 0.065 0.000 2.409 11 V HA 0.462 4.582 4.120 0.001 0.000 0.291 11 V C -0.442 175.664 176.094 0.020 0.000 1.020 11 V CA -0.635 61.648 62.300 -0.028 0.000 0.848 11 V CB 1.873 33.546 31.823 -0.250 0.000 0.990 11 V HN 0.556 nan 8.190 nan 0.000 0.430 12 V N 5.929 125.833 119.914 -0.016 0.000 2.427 12 V HA 0.488 4.608 4.120 0.001 0.000 0.286 12 V C -0.196 175.856 176.094 -0.070 0.000 1.034 12 V CA -0.513 61.765 62.300 -0.036 0.000 0.893 12 V CB 1.942 33.718 31.823 -0.079 0.000 0.982 12 V HN 0.589 nan 8.190 nan 0.000 0.452 13 V N 4.307 124.147 119.914 -0.123 0.000 2.378 13 V HA 0.687 4.807 4.120 0.001 0.000 0.288 13 V C 0.352 176.167 176.094 -0.465 0.000 1.016 13 V CA -0.593 61.533 62.300 -0.290 0.000 0.840 13 V CB 1.534 33.194 31.823 -0.271 0.000 0.994 13 V HN 0.967 nan 8.190 nan 0.000 0.431 14 A N 4.026 126.600 122.820 -0.410 0.000 2.301 14 A HA 0.689 5.009 4.320 0.001 0.000 0.298 14 A C 0.096 177.439 177.584 -0.402 0.000 1.185 14 A CA -0.603 51.245 52.037 -0.315 0.000 0.830 14 A CB 0.436 19.351 19.000 -0.141 0.000 1.112 14 A HN 0.914 nan 8.150 nan 0.000 0.508 15 D N 0.805 121.030 120.400 -0.291 0.000 2.414 15 D HA 0.034 4.675 4.640 0.001 0.000 0.259 15 D C 0.803 177.213 176.300 0.183 0.000 1.269 15 D CA 0.059 54.018 54.000 -0.068 0.000 1.028 15 D CB 0.032 40.835 40.800 0.006 0.000 1.093 15 D HN 0.603 nan 8.370 nan 0.000 0.545 16 H N -1.328 117.882 119.070 0.233 0.000 2.428 16 H HA 0.075 4.632 4.556 0.001 0.000 0.296 16 H C 2.015 177.483 175.328 0.233 0.000 1.062 16 H CA 1.533 57.729 56.048 0.246 0.000 1.350 16 H CB 0.212 30.091 29.762 0.195 0.000 1.403 16 H HN 0.267 nan 8.280 nan 0.000 0.533 17 R N -0.530 120.084 120.500 0.190 0.000 2.096 17 R HA -0.087 4.254 4.340 0.001 0.000 0.235 17 R C 2.195 178.513 176.300 0.029 0.000 1.127 17 R CA 1.220 57.373 56.100 0.089 0.000 0.968 17 R CB -0.377 29.967 30.300 0.073 0.000 0.861 17 R HN 0.214 nan 8.270 nan 0.000 0.440 18 V N 0.123 120.079 119.914 0.070 0.000 2.323 18 V HA -0.200 3.920 4.120 0.001 0.000 0.244 18 V C 1.878 178.073 176.094 0.167 0.000 1.041 18 V CA 1.745 64.112 62.300 0.112 0.000 1.025 18 V CB -0.653 31.240 31.823 0.117 0.000 0.656 18 V HN 0.288 nan 8.190 nan 0.000 0.451 19 F N 0.743 120.681 119.950 -0.020 0.000 2.087 19 F HA -0.303 4.224 4.527 0.001 0.000 0.299 19 F C 2.294 178.050 175.800 -0.074 0.000 1.100 19 F CA 2.188 60.157 58.000 -0.053 0.000 1.226 19 F CB -0.368 38.525 39.000 -0.179 0.000 0.983 19 F HN 0.071 nan 8.300 nan 0.000 0.479 20 M N -0.082 119.325 119.600 -0.321 0.000 2.099 20 M HA -0.198 4.283 4.480 0.001 0.000 0.262 20 M C 2.357 178.482 176.300 -0.290 0.000 1.067 20 M CA 1.841 56.914 55.300 -0.378 0.000 1.124 20 M CB -0.705 31.778 32.600 -0.194 0.000 1.353 20 M HN 0.113 nan 8.290 nan 0.000 0.410 21 K N 0.363 120.613 120.400 -0.250 0.000 2.127 21 K HA -0.204 4.117 4.320 0.001 0.000 0.208 21 K C 0.665 176.915 176.600 -0.584 0.000 1.047 21 K CA 1.661 57.706 56.287 -0.402 0.000 0.927 21 K CB -0.060 32.164 32.500 -0.459 0.000 0.716 21 K HN 0.319 nan 8.250 nan 0.000 0.450 22 Y N 0.844 121.053 120.300 -0.151 0.000 2.645 22 Y HA 0.188 4.738 4.550 0.001 0.000 0.307 22 Y C -0.214 175.577 175.900 -0.182 0.000 1.151 22 Y CA -0.006 58.014 58.100 -0.135 0.000 1.291 22 Y CB -0.521 37.883 38.460 -0.093 0.000 1.135 22 Y HN 0.231 nan 8.280 nan 0.000 0.523 23 N N -1.045 117.544 118.700 -0.185 0.000 2.776 23 N HA -0.296 4.444 4.740 0.001 0.000 0.250 23 N C 0.327 175.648 175.510 -0.315 0.000 1.112 23 N CA 0.481 53.407 53.050 -0.206 0.000 0.733 23 N CB -1.313 37.111 38.487 -0.105 0.000 1.097 23 N HN 0.240 nan 8.380 nan 0.000 0.558 24 S N -1.791 113.530 115.700 -0.632 0.000 3.261 24 S HA -0.246 4.225 4.470 0.001 0.000 0.287 24 S C -0.068 174.379 174.600 -0.255 0.000 1.281 24 S CA 1.350 58.932 58.200 -1.029 0.000 1.053 24 S CB -0.785 61.997 63.200 -0.697 0.000 1.251 24 S HN 0.727 nan 8.310 nan 0.000 0.659 25 D N 0.928 121.264 120.400 -0.108 0.000 2.453 25 D HA 0.472 5.113 4.640 0.001 0.000 0.223 25 D C 1.058 177.402 176.300 0.075 0.000 1.183 25 D CA -0.506 53.506 54.000 0.020 0.000 0.933 25 D CB 0.126 40.935 40.800 0.015 0.000 1.038 25 D HN -0.028 nan 8.370 nan 0.000 0.513 26 L N 3.633 124.936 121.223 0.134 0.000 2.043 26 L HA -0.186 4.154 4.340 0.001 0.000 0.212 26 L C 2.143 179.051 176.870 0.063 0.000 1.075 26 L CA 1.414 56.332 54.840 0.130 0.000 0.752 26 L CB -1.033 41.108 42.059 0.137 0.000 0.891 26 L HN 0.611 nan 8.230 nan 0.000 0.432 27 N N -1.107 117.621 118.700 0.046 0.000 2.244 27 N HA -0.160 4.580 4.740 0.001 0.000 0.183 27 N C 1.606 177.114 175.510 -0.003 0.000 1.016 27 N CA 1.671 54.737 53.050 0.027 0.000 0.866 27 N CB 0.235 38.736 38.487 0.023 0.000 0.980 27 N HN 0.346 nan 8.380 nan 0.000 0.430 28 T N 1.531 116.074 114.554 -0.020 0.000 2.746 28 T HA -0.010 4.340 4.350 0.001 0.000 0.267 28 T C 2.030 176.611 174.700 -0.197 0.000 1.039 28 T CA 0.884 62.938 62.100 -0.077 0.000 1.142 28 T CB -0.022 68.825 68.868 -0.035 0.000 0.866 28 T HN 0.227 nan 8.240 nan 0.000 0.444 29 I N 0.633 121.086 120.570 -0.195 0.000 2.226 29 I HA -0.174 3.996 4.170 0.001 0.000 0.245 29 I C 2.733 178.760 176.117 -0.149 0.000 1.100 29 I CA 1.320 62.464 61.300 -0.260 0.000 1.374 29 I CB -0.372 37.561 38.000 -0.112 0.000 1.057 29 I HN 0.142 nan 8.210 nan 0.000 0.413 30 R N 0.231 120.702 120.500 -0.048 0.000 2.081 30 R HA -0.125 4.215 4.340 0.001 0.000 0.235 30 R C 2.335 178.701 176.300 0.109 0.000 1.131 30 R CA 1.970 58.090 56.100 0.033 0.000 0.960 30 R CB -0.735 29.631 30.300 0.110 0.000 0.856 30 R HN 0.337 nan 8.270 nan 0.000 0.436 31 T N 0.731 115.317 114.554 0.054 0.000 2.746 31 T HA -0.101 4.250 4.350 0.001 0.000 0.267 31 T C 1.803 176.515 174.700 0.019 0.000 1.039 31 T CA 1.055 63.191 62.100 0.059 0.000 1.142 31 T CB -0.106 68.766 68.868 0.007 0.000 0.866 31 T HN 0.256 nan 8.240 nan 0.000 0.444 32 R N 0.409 120.865 120.500 -0.073 0.000 2.083 32 R HA -0.063 4.277 4.340 0.001 0.000 0.237 32 R C 2.538 178.803 176.300 -0.059 0.000 1.137 32 R CA 1.181 57.228 56.100 -0.090 0.000 0.951 32 R CB -0.968 29.202 30.300 -0.217 0.000 0.851 32 R HN 0.267 nan 8.270 nan 0.000 0.434 33 V N 0.639 120.487 119.914 -0.111 0.000 2.332 33 V HA -0.259 3.861 4.120 0.001 0.000 0.248 33 V C 2.279 178.276 176.094 -0.161 0.000 1.055 33 V CA 1.737 63.947 62.300 -0.150 0.000 1.038 33 V CB -0.725 30.967 31.823 -0.218 0.000 0.651 33 V HN 0.377 nan 8.190 nan 0.000 0.450 34 H N -0.297 118.755 119.070 -0.031 0.000 2.387 34 H HA -0.097 4.459 4.556 0.001 0.000 0.299 34 H C 2.492 177.800 175.328 -0.035 0.000 1.090 34 H CA 1.538 57.568 56.048 -0.030 0.000 1.332 34 H CB 0.025 29.767 29.762 -0.034 0.000 1.386 34 H HN 0.457 nan 8.280 nan 0.000 0.516 35 E N 0.791 121.043 120.200 0.086 0.000 2.031 35 E HA -0.122 4.229 4.350 0.001 0.000 0.193 35 E C 2.573 179.247 176.600 0.124 0.000 0.994 35 E CA 0.508 56.942 56.400 0.058 0.000 0.800 35 E CB -0.316 29.450 29.700 0.111 0.000 0.752 35 E HN 0.459 nan 8.360 nan 0.000 0.447 36 I N 0.782 121.456 120.570 0.173 0.000 2.163 36 I HA -0.270 3.901 4.170 0.001 0.000 0.243 36 I C 2.480 178.695 176.117 0.163 0.000 1.085 36 I CA 0.862 62.300 61.300 0.230 0.000 1.347 36 I CB -0.361 37.686 38.000 0.079 0.000 1.044 36 I HN -0.056 nan 8.210 nan 0.000 0.408 37 V N 1.048 120.992 119.914 0.049 0.000 2.392 37 V HA -0.307 3.813 4.120 0.001 0.000 0.249 37 V C 1.996 178.077 176.094 -0.022 0.000 1.059 37 V CA 2.211 64.518 62.300 0.011 0.000 1.051 37 V CB -1.026 30.779 31.823 -0.029 0.000 0.658 37 V HN 0.491 nan 8.190 nan 0.000 0.455 38 N N -0.435 118.215 118.700 -0.084 0.000 2.120 38 N HA -0.169 4.571 4.740 0.001 0.000 0.188 38 N C 1.823 177.163 175.510 -0.284 0.000 1.024 38 N CA 1.404 54.329 53.050 -0.208 0.000 0.852 38 N CB -0.223 38.065 38.487 -0.333 0.000 1.003 38 N HN 0.389 nan 8.380 nan 0.000 0.424 39 F N 1.557 121.412 119.950 -0.159 0.000 2.102 39 F HA -0.070 4.457 4.527 0.000 0.000 0.298 39 F C 2.211 177.745 175.800 -0.443 0.000 1.105 39 F CA 0.761 58.546 58.000 -0.358 0.000 1.239 39 F CB -0.491 38.371 39.000 -0.230 0.000 0.991 39 F HN 0.005 nan 8.300 nan 0.000 0.474 40 I N 0.088 120.725 120.570 0.111 0.000 2.151 40 I HA -0.394 3.777 4.170 0.001 0.000 0.243 40 I C 1.960 178.225 176.117 0.247 0.000 1.080 40 I CA 1.912 63.378 61.300 0.277 0.000 1.339 40 I CB -0.709 37.434 38.000 0.238 0.000 1.039 40 I HN 0.229 nan 8.210 nan 0.000 0.409 41 N N 0.305 119.043 118.700 0.062 0.000 2.289 41 N HA -0.125 4.615 4.740 0.001 0.000 0.184 41 N C 1.906 177.439 175.510 0.039 0.000 1.016 41 N CA 0.942 54.014 53.050 0.037 0.000 0.872 41 N CB -0.161 38.285 38.487 -0.068 0.000 0.973 41 N HN 0.412 nan 8.380 nan 0.000 0.433 42 G N 0.251 108.989 108.800 -0.105 0.000 2.394 42 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 42 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 42 G C 0.983 175.863 174.900 -0.034 0.000 1.176 42 G CA 0.350 45.365 45.100 -0.140 0.000 0.786 42 G HN 0.168 nan 8.290 nan 0.000 0.533 43 F N -0.152 119.861 119.950 0.106 0.000 2.171 43 F HA 0.098 4.625 4.527 0.000 0.000 0.300 43 F C 2.158 178.018 175.800 0.101 0.000 1.090 43 F CA 0.172 58.181 58.000 0.015 0.000 1.293 43 F CB -0.837 38.058 39.000 -0.174 0.000 1.013 43 F HN 0.107 nan 8.300 nan 0.000 0.486 44 Y N -0.410 120.120 120.300 0.383 0.000 2.529 44 Y HA 0.061 4.611 4.550 0.001 0.000 0.290 44 Y C 2.326 178.292 175.900 0.109 0.000 1.177 44 Y CA 0.207 58.447 58.100 0.233 0.000 1.305 44 Y CB -0.519 38.001 38.460 0.101 0.000 1.047 44 Y HN -0.058 nan 8.280 nan 0.000 0.522 45 R N 0.054 120.686 120.500 0.221 0.000 2.105 45 R HA -0.184 4.156 4.340 0.001 0.000 0.239 45 R C 2.293 178.666 176.300 0.122 0.000 1.135 45 R CA 1.783 57.971 56.100 0.145 0.000 0.967 45 R CB -0.225 30.139 30.300 0.106 0.000 0.861 45 R HN 0.403 nan 8.270 nan 0.000 0.442 46 S N -0.432 115.347 115.700 0.132 0.000 2.515 46 S HA -0.054 4.416 4.470 0.001 0.000 0.231 46 S C 1.473 176.125 174.600 0.087 0.000 0.987 46 S CA 0.539 58.803 58.200 0.107 0.000 0.936 46 S CB 0.103 63.377 63.200 0.123 0.000 0.766 46 S HN 0.154 nan 8.310 nan 0.000 0.528 47 L N 1.361 122.632 121.223 0.080 0.000 2.607 47 L HA 0.409 4.749 4.340 0.001 0.000 0.228 47 L C 0.486 177.408 176.870 0.087 0.000 1.123 47 L CA 0.150 55.018 54.840 0.048 0.000 0.890 47 L CB -1.302 40.689 42.059 -0.114 0.000 1.103 47 L HN 0.211 nan 8.230 nan 0.000 0.468 48 N N 0.063 118.808 118.700 0.075 0.000 2.747 48 N HA -0.215 4.525 4.740 0.001 0.000 0.249 48 N C -0.520 174.981 175.510 -0.015 0.000 1.107 48 N CA 0.632 53.706 53.050 0.040 0.000 0.707 48 N CB -1.191 37.324 38.487 0.047 0.000 1.054 48 N HN 0.261 nan 8.380 nan 0.000 0.555 49 I N -0.027 120.541 120.570 -0.003 0.000 2.474 49 I HA 0.244 4.415 4.170 0.001 0.000 0.294 49 I C 0.187 176.274 176.117 -0.050 0.000 1.005 49 I CA -0.887 60.358 61.300 -0.092 0.000 1.113 49 I CB 1.695 39.580 38.000 -0.191 0.000 1.289 49 I HN 0.125 nan 8.210 nan 0.000 0.436 50 H N 5.189 124.149 119.070 -0.183 0.000 2.587 50 H HA 0.523 5.079 4.556 0.001 0.000 0.325 50 H C -1.387 173.949 175.328 0.014 0.000 1.012 50 H CA -0.477 55.544 56.048 -0.046 0.000 1.213 50 H CB 1.393 31.170 29.762 0.025 0.000 1.431 50 H HN 0.256 nan 8.280 nan 0.000 0.492 51 V N 4.716 124.357 119.914 -0.454 0.000 2.432 51 V HA 0.273 4.394 4.120 0.001 0.000 0.275 51 V C 0.159 176.103 176.094 -0.250 0.000 1.043 51 V CA -0.315 61.826 62.300 -0.265 0.000 0.925 51 V CB 1.192 32.894 31.823 -0.201 0.000 0.985 51 V HN 0.807 nan 8.190 nan 0.000 0.466 52 S N 4.908 120.594 115.700 -0.023 0.000 2.456 52 S HA 0.458 4.928 4.470 0.001 0.000 0.316 52 S C -0.306 174.318 174.600 0.040 0.000 1.089 52 S CA -0.485 57.753 58.200 0.062 0.000 1.101 52 S CB 1.040 64.334 63.200 0.156 0.000 0.995 52 S HN 0.665 nan 8.310 nan 0.000 0.468 53 L N 5.540 126.781 121.223 0.030 0.000 2.448 53 L HA 0.154 4.495 4.340 0.001 0.000 0.278 53 L C 1.105 177.994 176.870 0.032 0.000 1.201 53 L CA 0.418 55.260 54.840 0.003 0.000 1.036 53 L CB -0.364 41.664 42.059 -0.052 0.000 1.325 53 L HN 0.717 nan 8.230 nan 0.000 0.441 54 T N 2.834 117.411 114.554 0.038 0.000 2.788 54 T HA -0.109 4.242 4.350 0.001 0.000 0.268 54 T C 0.200 174.916 174.700 0.026 0.000 1.044 54 T CA 1.241 63.368 62.100 0.046 0.000 1.139 54 T CB 0.004 68.911 68.868 0.066 0.000 0.867 54 T HN 0.694 nan 8.240 nan 0.000 0.454 55 D N -1.307 119.093 120.400 0.001 0.000 2.722 55 D HA 0.416 5.057 4.640 0.001 0.000 0.231 55 D C -2.180 174.103 176.300 -0.029 0.000 1.218 55 D CA -0.646 53.350 54.000 -0.006 0.000 0.753 55 D CB 1.058 41.852 40.800 -0.009 0.000 1.471 55 D HN -0.029 nan 8.370 nan 0.000 0.455 56 L N 2.040 123.248 121.223 -0.025 0.000 2.341 56 L HA 0.635 4.975 4.340 0.001 0.000 0.278 56 L C -1.103 175.759 176.870 -0.012 0.000 1.005 56 L CA -0.123 54.690 54.840 -0.046 0.000 0.818 56 L CB 1.662 43.673 42.059 -0.080 0.000 1.259 56 L HN 0.409 nan 8.230 nan 0.000 0.418 57 E N 6.051 126.239 120.200 -0.020 0.000 2.155 57 E HA 0.436 4.787 4.350 0.001 0.000 0.264 57 E C -1.164 175.398 176.600 -0.063 0.000 0.886 57 E CA -0.415 55.998 56.400 0.021 0.000 0.752 57 E CB 1.998 31.770 29.700 0.120 0.000 1.133 57 E HN 0.560 nan 8.360 nan 0.000 0.414 58 I N 2.529 123.100 120.570 0.001 0.000 2.339 58 I HA 0.188 4.359 4.170 0.001 0.000 0.290 58 I C -0.247 175.921 176.117 0.085 0.000 0.994 58 I CA -0.767 60.521 61.300 -0.021 0.000 1.191 58 I CB 0.822 38.830 38.000 0.013 0.000 1.343 58 I HN 0.441 nan 8.210 nan 0.000 0.458 59 W N 5.823 127.083 121.300 -0.066 0.000 1.371 59 W HA 0.117 4.777 4.660 0.001 0.000 0.482 59 W C 1.603 178.042 176.519 -0.132 0.000 0.640 59 W CA -0.786 56.516 57.345 -0.071 0.000 2.164 59 W CB -0.923 28.513 29.460 -0.041 0.000 1.613 59 W HN 0.633 nan 8.180 nan 0.000 0.212 60 S N -0.797 114.762 115.700 -0.237 0.000 2.447 60 S HA -0.233 4.238 4.470 0.001 0.000 0.233 60 S C 1.681 176.088 174.600 -0.321 0.000 1.006 60 S CA 1.418 59.029 58.200 -0.981 0.000 0.957 60 S CB 0.060 62.564 63.200 -1.160 0.000 0.773 60 S HN 0.414 nan 8.310 nan 0.000 0.507 61 N N 2.554 121.216 118.700 -0.063 0.000 2.240 61 N HA 0.027 4.767 4.740 0.001 0.000 0.187 61 N C 0.172 175.586 175.510 -0.161 0.000 1.042 61 N CA 1.296 54.326 53.050 -0.032 0.000 0.861 61 N CB 0.183 38.633 38.487 -0.062 0.000 1.026 61 N HN 0.804 nan 8.380 nan 0.000 0.441 62 E N -1.671 118.414 120.200 -0.192 0.000 2.416 62 E HA 0.289 4.639 4.350 0.001 0.000 0.280 62 E C -1.715 174.723 176.600 -0.270 0.000 1.055 62 E CA -0.918 55.274 56.400 -0.347 0.000 0.825 62 E CB 0.444 29.967 29.700 -0.294 0.000 1.312 62 E HN -0.119 nan 8.360 nan 0.000 0.452 63 D N 1.507 121.757 120.400 -0.250 0.000 2.390 63 D HA 0.031 4.671 4.640 0.001 0.000 0.249 63 D C 0.523 176.340 176.300 -0.804 0.000 1.144 63 D CA -0.002 53.771 54.000 -0.379 0.000 0.880 63 D CB 1.105 41.866 40.800 -0.064 0.000 1.182 63 D HN 0.354 nan 8.370 nan 0.000 0.451 64 Q N 1.345 120.115 119.800 -1.716 0.000 2.451 64 Q HA 0.122 4.462 4.340 0.001 0.000 0.206 64 Q C 0.872 176.410 176.000 -0.770 0.000 0.947 64 Q CA 0.424 55.495 55.803 -1.221 0.000 0.937 64 Q CB 0.187 28.036 28.738 -1.482 0.000 1.025 64 Q HN 0.629 nan 8.270 nan 0.000 0.511 65 I N -4.030 116.149 120.570 -0.653 0.000 3.279 65 I HA 0.390 4.561 4.170 0.001 0.000 0.315 65 I C -0.663 175.396 176.117 -0.096 0.000 1.187 65 I CA -1.273 59.894 61.300 -0.222 0.000 0.953 65 I CB 2.154 40.134 38.000 -0.033 0.000 1.279 65 I HN -0.247 nan 8.210 nan 0.000 0.465 66 N N 3.191 121.882 118.700 -0.014 0.000 2.469 66 N HA 0.272 5.012 4.740 0.001 0.000 0.239 66 N C -0.915 174.621 175.510 0.044 0.000 1.053 66 N CA -0.605 52.450 53.050 0.007 0.000 0.937 66 N CB 0.608 39.100 38.487 0.009 0.000 1.163 66 N HN 0.445 nan 8.380 nan 0.000 0.509 67 I N 3.095 123.698 120.570 0.055 0.000 2.452 67 I HA 0.081 4.251 4.170 0.001 0.000 0.287 67 I C 0.266 176.408 176.117 0.041 0.000 1.079 67 I CA 0.257 61.595 61.300 0.062 0.000 1.387 67 I CB 0.750 38.797 38.000 0.079 0.000 1.404 67 I HN 0.561 nan 8.210 nan 0.000 0.522 68 Q N 3.121 122.943 119.800 0.036 0.000 2.433 68 Q HA 0.336 4.676 4.340 0.001 0.000 0.279 68 Q C 0.908 176.921 176.000 0.022 0.000 1.105 68 Q CA -0.683 55.137 55.803 0.027 0.000 0.815 68 Q CB 2.050 30.805 28.738 0.028 0.000 1.403 68 Q HN 0.675 nan 8.270 nan 0.000 0.435 69 S N -0.356 115.354 115.700 0.016 0.000 2.423 69 S HA 0.002 4.472 4.470 0.001 0.000 0.231 69 S C 1.002 175.609 174.600 0.012 0.000 1.014 69 S CA 0.337 58.544 58.200 0.011 0.000 0.965 69 S CB -0.087 63.118 63.200 0.008 0.000 0.785 69 S HN 0.632 nan 8.310 nan 0.000 0.495 70 A N 2.686 125.516 122.820 0.016 0.000 2.545 70 A HA 0.511 4.831 4.320 0.001 0.000 0.297 70 A C 1.545 179.143 177.584 0.023 0.000 1.340 70 A CA 0.074 52.121 52.037 0.017 0.000 1.016 70 A CB -0.386 18.626 19.000 0.019 0.000 1.122 70 A HN 0.531 nan 8.150 nan 0.000 0.537 71 S N 2.259 117.971 115.700 0.019 0.000 2.392 71 S HA -0.208 4.263 4.470 0.001 0.000 0.232 71 S C 1.831 176.454 174.600 0.037 0.000 1.041 71 S CA 2.016 60.231 58.200 0.024 0.000 1.026 71 S CB -0.461 62.750 63.200 0.018 0.000 0.845 71 S HN 0.641 nan 8.310 nan 0.000 0.465 72 S N 1.877 117.598 115.700 0.035 0.000 2.402 72 S HA -0.050 4.421 4.470 0.001 0.000 0.229 72 S C 1.479 176.111 174.600 0.054 0.000 1.021 72 S CA 1.119 59.345 58.200 0.043 0.000 0.974 72 S CB -0.457 62.762 63.200 0.031 0.000 0.800 72 S HN 0.533 nan 8.310 nan 0.000 0.484 73 D N 1.272 121.702 120.400 0.049 0.000 2.123 73 D HA -0.029 4.611 4.640 0.001 0.000 0.200 73 D C 2.084 178.430 176.300 0.076 0.000 0.976 73 D CA 1.166 55.199 54.000 0.055 0.000 0.831 73 D CB -0.738 40.088 40.800 0.044 0.000 0.974 73 D HN 0.266 nan 8.370 nan 0.000 0.469 74 T N 1.368 115.966 114.554 0.073 0.000 2.708 74 T HA -0.142 4.208 4.350 0.001 0.000 0.266 74 T C 2.006 176.793 174.700 0.144 0.000 1.037 74 T CA 0.585 62.740 62.100 0.091 0.000 1.146 74 T CB -0.408 68.492 68.868 0.052 0.000 0.865 74 T HN 0.033 nan 8.240 nan 0.000 0.435 75 L N 1.551 122.852 121.223 0.130 0.000 2.042 75 L HA -0.153 4.187 4.340 0.001 0.000 0.210 75 L C 1.897 178.900 176.870 0.222 0.000 1.076 75 L CA 1.882 56.833 54.840 0.185 0.000 0.749 75 L CB -0.634 41.503 42.059 0.130 0.000 0.893 75 L HN 0.282 nan 8.230 nan 0.000 0.432 76 N N -0.724 118.071 118.700 0.157 0.000 2.216 76 N HA -0.099 4.641 4.740 0.001 0.000 0.183 76 N C 1.864 177.477 175.510 0.171 0.000 1.017 76 N CA 0.986 54.120 53.050 0.140 0.000 0.861 76 N CB -0.337 38.208 38.487 0.097 0.000 0.986 76 N HN 0.477 nan 8.380 nan 0.000 0.428 77 A N 0.610 123.541 122.820 0.184 0.000 1.940 77 A HA -0.161 4.159 4.320 0.001 0.000 0.219 77 A C 1.904 179.680 177.584 0.320 0.000 1.176 77 A CA 1.070 53.229 52.037 0.202 0.000 0.631 77 A CB -0.719 18.379 19.000 0.163 0.000 0.814 77 A HN 0.368 nan 8.150 nan 0.000 0.446 78 F N 0.642 120.705 119.950 0.188 0.000 2.187 78 F HA 0.136 4.663 4.527 0.001 0.000 0.295 78 F C 2.517 178.512 175.800 0.324 0.000 1.091 78 F CA 0.667 58.834 58.000 0.278 0.000 1.308 78 F CB -0.650 38.468 39.000 0.197 0.000 1.030 78 F HN 0.237 nan 8.300 nan 0.000 0.487 79 A N 0.362 123.280 122.820 0.163 0.000 1.908 79 A HA -0.191 4.129 4.320 0.001 0.000 0.218 79 A C 2.164 179.763 177.584 0.026 0.000 1.181 79 A CA 1.879 53.935 52.037 0.033 0.000 0.627 79 A CB -0.795 18.258 19.000 0.088 0.000 0.818 79 A HN 0.431 nan 8.150 nan 0.000 0.445 80 E N -1.399 118.860 120.200 0.097 0.000 2.085 80 E HA -0.234 4.116 4.350 0.001 0.000 0.194 80 E C 1.757 178.415 176.600 0.097 0.000 0.994 80 E CA 1.386 57.839 56.400 0.089 0.000 0.801 80 E CB -0.413 29.357 29.700 0.116 0.000 0.743 80 E HN 0.909 nan 8.360 nan 0.000 0.453 81 W N 2.246 123.530 121.300 -0.026 0.000 2.409 81 W HA -0.105 4.556 4.660 0.001 0.000 0.299 81 W C 2.398 178.871 176.519 -0.076 0.000 1.203 81 W CA 1.430 58.766 57.345 -0.015 0.000 1.298 81 W CB -0.078 29.434 29.460 0.087 0.000 1.127 81 W HN -0.099 nan 8.180 nan 0.000 0.528 82 R N 1.126 121.503 120.500 -0.204 0.000 2.091 82 R HA -0.216 4.125 4.340 0.001 0.000 0.238 82 R C 1.995 178.120 176.300 -0.292 0.000 1.136 82 R CA 2.203 58.064 56.100 -0.398 0.000 0.959 82 R CB -0.871 29.196 30.300 -0.388 0.000 0.856 82 R HN 0.426 nan 8.270 nan 0.000 0.437 83 E N -0.385 119.701 120.200 -0.190 0.000 2.008 83 E HA -0.140 4.211 4.350 0.001 0.000 0.191 83 E C 1.635 178.142 176.600 -0.155 0.000 0.986 83 E CA 1.882 58.201 56.400 -0.136 0.000 0.807 83 E CB -0.136 29.517 29.700 -0.077 0.000 0.766 83 E HN 0.459 nan 8.360 nan 0.000 0.450 84 T N -1.561 112.903 114.554 -0.150 0.000 3.072 84 T HA -0.084 4.266 4.350 0.001 0.000 0.266 84 T C 1.348 175.922 174.700 -0.210 0.000 1.127 84 T CA 1.304 63.323 62.100 -0.135 0.000 1.107 84 T CB 0.262 69.087 68.868 -0.071 0.000 0.910 84 T HN 0.124 nan 8.240 nan 0.000 0.513 85 D N -0.254 119.904 120.400 -0.403 0.000 3.203 85 D HA 0.105 4.745 4.640 0.001 0.000 0.249 85 D C 1.802 177.807 176.300 -0.491 0.000 1.522 85 D CA 0.086 53.785 54.000 -0.501 0.000 1.248 85 D CB 0.056 40.340 40.800 -0.860 0.000 1.126 85 D HN 0.248 nan 8.370 nan 0.000 0.326 86 L N 1.704 122.452 121.223 -0.792 0.000 1.989 86 L HA -0.095 4.246 4.340 0.001 0.000 0.211 86 L C 2.371 179.151 176.870 -0.149 0.000 1.071 86 L CA 1.506 56.051 54.840 -0.492 0.000 0.749 86 L CB -0.886 40.802 42.059 -0.619 0.000 0.890 86 L HN 0.163 nan 8.230 nan 0.000 0.431 87 L N 0.023 121.210 121.223 -0.060 0.000 2.191 87 L HA -0.201 4.139 4.340 0.001 0.000 0.212 87 L C 2.153 179.005 176.870 -0.030 0.000 1.103 87 L CA 1.937 56.800 54.840 0.038 0.000 0.769 87 L CB -1.092 40.930 42.059 -0.063 0.000 0.908 87 L HN 0.562 nan 8.230 nan 0.000 0.438 88 N N -0.960 117.689 118.700 -0.085 0.000 2.396 88 N HA -0.117 4.623 4.740 0.001 0.000 0.180 88 N C 1.874 177.357 175.510 -0.046 0.000 1.028 88 N CA 1.053 54.062 53.050 -0.068 0.000 0.893 88 N CB 0.084 38.515 38.487 -0.094 0.000 0.967 88 N HN 0.331 nan 8.380 nan 0.000 0.440 89 R N -0.500 119.970 120.500 -0.051 0.000 2.105 89 R HA 0.131 4.471 4.340 0.001 0.000 0.214 89 R C -0.070 176.231 176.300 0.001 0.000 1.091 89 R CA 0.725 56.809 56.100 -0.026 0.000 1.007 89 R CB 0.178 30.458 30.300 -0.034 0.000 0.912 89 R HN 0.240 nan 8.270 nan 0.000 0.450 90 K N -0.014 120.400 120.400 0.024 0.000 2.464 90 K HA 0.345 4.665 4.320 0.001 0.000 0.253 90 K C -1.103 175.601 176.600 0.172 0.000 0.933 90 K CA -0.599 55.728 56.287 0.066 0.000 0.801 90 K CB 2.350 34.870 32.500 0.032 0.000 1.271 90 K HN -0.276 nan 8.250 nan 0.000 0.430 91 S N 2.798 118.569 115.700 0.119 0.000 2.481 91 S HA 0.168 4.639 4.470 0.001 0.000 0.276 91 S C -0.701 174.008 174.600 0.181 0.000 1.247 91 S CA -0.316 57.944 58.200 0.101 0.000 1.053 91 S CB -0.267 62.958 63.200 0.042 0.000 0.925 91 S HN 0.793 nan 8.310 nan 0.000 0.491 92 H N 2.196 121.269 119.070 0.006 0.000 3.042 92 H HA 0.387 4.944 4.556 0.001 0.000 0.346 92 H C -0.915 174.430 175.328 0.029 0.000 1.294 92 H CA -0.833 55.228 56.048 0.021 0.000 1.141 92 H CB 0.406 30.182 29.762 0.024 0.000 1.872 92 H HN 0.398 nan 8.280 nan 0.000 0.541 93 D N 0.168 120.580 120.400 0.020 0.000 2.240 93 D HA 0.001 4.642 4.640 0.001 0.000 0.206 93 D C 0.272 176.573 176.300 0.003 0.000 0.963 93 D CA 0.811 54.801 54.000 -0.017 0.000 0.863 93 D CB 0.760 41.594 40.800 0.058 0.000 0.973 93 D HN 0.518 nan 8.370 nan 0.000 0.501 94 N N -0.435 118.343 118.700 0.130 0.000 2.484 94 N HA 0.456 5.196 4.740 0.001 0.000 0.269 94 N C -1.996 173.711 175.510 0.327 0.000 1.237 94 N CA -0.365 52.791 53.050 0.176 0.000 0.838 94 N CB 2.497 41.053 38.487 0.115 0.000 1.593 94 N HN -0.102 nan 8.380 nan 0.000 0.485 95 A N 2.288 125.298 122.820 0.316 0.000 2.359 95 A HA 0.490 4.811 4.320 0.001 0.000 0.303 95 A C -1.163 176.667 177.584 0.410 0.000 1.066 95 A CA -0.592 51.662 52.037 0.362 0.000 0.730 95 A CB 1.425 20.673 19.000 0.413 0.000 1.211 95 A HN 0.524 nan 8.150 nan 0.000 0.439 96 Q N 1.445 121.397 119.800 0.253 0.000 2.322 96 Q HA 0.403 4.743 4.340 0.001 0.000 0.265 96 Q C -1.248 174.707 176.000 -0.075 0.000 0.985 96 Q CA -0.687 55.186 55.803 0.117 0.000 0.849 96 Q CB 2.353 31.122 28.738 0.052 0.000 1.274 96 Q HN 0.707 nan 8.270 nan 0.000 0.449 97 L N 3.749 124.739 121.223 -0.389 0.000 2.276 97 L HA 0.375 4.715 4.340 0.001 0.000 0.286 97 L C -1.197 175.446 176.870 -0.379 0.000 1.061 97 L CA -0.501 53.925 54.840 -0.691 0.000 0.807 97 L CB 0.735 42.005 42.059 -1.314 0.000 1.177 97 L HN 0.499 nan 8.230 nan 0.000 0.429 98 L N 5.299 126.330 121.223 -0.320 0.000 2.280 98 L HA 0.602 4.942 4.340 0.001 0.000 0.287 98 L C -0.167 176.591 176.870 -0.186 0.000 1.023 98 L CA 0.396 55.118 54.840 -0.196 0.000 0.819 98 L CB 1.344 43.314 42.059 -0.148 0.000 1.212 98 L HN 0.794 nan 8.230 nan 0.000 0.420 99 T N 2.832 117.310 114.554 -0.127 0.000 2.924 99 T HA 0.730 5.081 4.350 0.001 0.000 0.291 99 T C 0.450 175.133 174.700 -0.029 0.000 1.045 99 T CA 0.055 62.106 62.100 -0.082 0.000 1.015 99 T CB 1.751 70.569 68.868 -0.083 0.000 1.103 99 T HN 0.678 nan 8.240 nan 0.000 0.496 100 A N 3.556 126.371 122.820 -0.008 0.000 2.390 100 A HA 0.422 4.742 4.320 0.001 0.000 0.232 100 A C 0.789 178.371 177.584 -0.003 0.000 1.233 100 A CA -0.384 51.650 52.037 -0.005 0.000 0.907 100 A CB -0.377 18.615 19.000 -0.013 0.000 0.967 100 A HN 0.810 nan 8.150 nan 0.000 0.512 101 I N 0.535 121.107 120.570 0.004 0.000 2.634 101 I HA 0.045 4.215 4.170 0.001 0.000 0.284 101 I C 0.227 176.346 176.117 0.003 0.000 1.124 101 I CA -0.146 61.158 61.300 0.007 0.000 1.417 101 I CB 0.684 38.692 38.000 0.014 0.000 1.396 101 I HN 0.244 nan 8.210 nan 0.000 0.571 102 E N 7.521 127.722 120.200 0.002 0.000 2.081 102 E HA 0.144 4.494 4.350 0.001 0.000 0.270 102 E C -0.798 175.802 176.600 -0.001 0.000 1.180 102 E CA -0.299 56.101 56.400 -0.000 0.000 0.926 102 E CB 0.407 30.105 29.700 -0.003 0.000 1.035 102 E HN 0.487 nan 8.360 nan 0.000 0.418 103 L N 4.423 125.645 121.223 -0.002 0.000 2.416 103 L HA -0.002 4.338 4.340 0.001 0.000 0.272 103 L C 1.290 178.155 176.870 -0.008 0.000 1.161 103 L CA -0.535 54.303 54.840 -0.004 0.000 0.845 103 L CB 0.397 42.453 42.059 -0.005 0.000 1.119 103 L HN 0.558 nan 8.230 nan 0.000 0.464 104 D N 2.316 122.713 120.400 -0.004 0.000 1.207 104 D HA -0.226 4.414 4.640 0.001 0.000 0.340 104 D C 0.379 176.671 176.300 -0.012 0.000 1.576 104 D CA 1.191 55.188 54.000 -0.006 0.000 1.283 104 D CB 0.056 40.855 40.800 -0.001 0.000 2.546 104 D HN 0.545 nan 8.370 nan 0.000 0.763 105 E N 1.876 122.070 120.200 -0.011 0.000 2.126 105 E HA -0.061 4.289 4.350 0.001 0.000 0.261 105 E C -0.068 176.516 176.600 -0.026 0.000 1.180 105 E CA 0.208 56.599 56.400 -0.015 0.000 1.055 105 E CB -0.861 28.833 29.700 -0.010 0.000 1.088 105 E HN 0.239 nan 8.360 nan 0.000 0.444 106 E N -0.614 119.566 120.200 -0.033 0.000 2.257 106 E HA -0.269 4.081 4.350 0.001 0.000 0.224 106 E C -0.683 175.876 176.600 -0.067 0.000 1.286 106 E CA 0.581 56.949 56.400 -0.052 0.000 0.716 106 E CB -2.263 27.402 29.700 -0.058 0.000 1.159 106 E HN 0.245 nan 8.360 nan 0.000 0.367 107 T N 1.060 115.584 114.554 -0.049 0.000 2.851 107 T HA 0.306 4.656 4.350 0.001 0.000 0.298 107 T C 0.979 175.639 174.700 -0.068 0.000 0.977 107 T CA -0.487 61.584 62.100 -0.049 0.000 1.126 107 T CB 0.987 69.844 68.868 -0.019 0.000 0.916 107 T HN 0.076 nan 8.240 nan 0.000 0.529 108 L N 2.187 123.350 121.223 -0.100 0.000 2.731 108 L HA 0.497 4.837 4.340 0.001 0.000 0.240 108 L C 1.172 178.025 176.870 -0.028 0.000 1.120 108 L CA 0.463 55.233 54.840 -0.117 0.000 0.913 108 L CB -0.069 41.788 42.059 -0.337 0.000 1.213 108 L HN 0.929 nan 8.230 nan 0.000 0.515 109 G N -0.815 107.971 108.800 -0.022 0.000 2.451 109 G HA2 0.518 4.478 3.960 0.001 0.000 0.292 109 G HA3 0.518 4.478 3.960 0.001 0.000 0.292 109 G C -2.481 172.451 174.900 0.053 0.000 1.427 109 G CA -0.418 44.694 45.100 0.020 0.000 0.792 109 G HN -0.149 nan 8.290 nan 0.000 0.498 110 L N -0.452 120.823 121.223 0.086 0.000 2.643 110 L HA 0.852 5.193 4.340 0.001 0.000 0.257 110 L C -0.910 176.033 176.870 0.121 0.000 0.922 110 L CA 0.318 55.219 54.840 0.102 0.000 0.909 110 L CB 1.723 43.818 42.059 0.060 0.000 1.424 110 L HN 2.084 nan 8.230 nan 0.000 0.422 111 A N 4.748 127.644 122.820 0.127 0.000 2.540 111 A HA 0.898 5.219 4.320 0.001 0.000 0.297 111 A C -3.065 174.533 177.584 0.024 0.000 1.056 111 A CA -1.015 51.090 52.037 0.114 0.000 0.700 111 A CB 1.643 20.748 19.000 0.175 0.000 1.280 111 A HN 0.432 nan 8.150 nan 0.000 0.398 112 P HA 0.319 nan 4.420 nan 0.000 0.271 112 P C -0.580 176.666 177.300 -0.089 0.000 1.218 112 P CA -0.160 62.914 63.100 -0.043 0.000 0.780 112 P CB 0.755 32.453 31.700 -0.002 0.000 0.901 113 L N 2.463 123.595 121.223 -0.151 0.000 2.367 113 L HA 0.380 4.720 4.340 0.001 0.000 0.275 113 L C 1.244 177.990 176.870 -0.207 0.000 1.129 113 L CA 0.946 55.668 54.840 -0.197 0.000 0.839 113 L CB -0.284 41.635 42.059 -0.233 0.000 1.133 113 L HN 0.791 nan 8.230 nan 0.000 0.453 114 G N 2.382 110.975 108.800 -0.344 0.000 2.371 114 G HA2 -0.295 3.666 3.960 0.001 0.000 0.299 114 G HA3 -0.295 3.666 3.960 0.001 0.000 0.299 114 G C 0.503 175.208 174.900 -0.324 0.000 1.014 114 G CA 0.647 45.439 45.100 -0.512 0.000 1.097 114 G HN 0.932 nan 8.290 nan 0.000 0.512 115 T N -3.074 111.356 114.554 -0.206 0.000 3.091 115 T HA 0.498 4.849 4.350 0.001 0.000 0.277 115 T C 0.984 175.745 174.700 0.101 0.000 0.996 115 T CA 0.409 62.495 62.100 -0.023 0.000 0.897 115 T CB 0.347 69.222 68.868 0.012 0.000 1.109 115 T HN 0.609 nan 8.240 nan 0.000 0.534 116 M N 2.253 121.925 119.600 0.121 0.000 2.290 116 M HA 0.235 4.715 4.480 0.001 0.000 0.356 116 M C 0.688 177.186 176.300 0.329 0.000 1.448 116 M CA -0.013 55.426 55.300 0.231 0.000 0.993 116 M CB -1.221 31.562 32.600 0.306 0.000 1.934 116 M HN 0.546 nan 8.290 nan 0.000 0.461 117 c N 1.915 120.631 118.600 0.193 0.000 5.319 117 c HA -0.195 4.375 4.570 0.001 0.000 0.239 117 c C 0.335 174.495 174.090 0.116 0.000 1.472 117 c CA 0.518 56.931 56.329 0.139 0.000 1.403 117 c CB -2.939 39.667 42.510 0.160 0.000 2.126 117 c HN 1.026 nan 8.230 nan 0.000 0.613 118 D N 2.621 123.116 120.400 0.157 0.000 2.383 118 D HA 0.263 4.904 4.640 0.001 0.000 0.252 118 D C -0.102 176.223 176.300 0.043 0.000 1.166 118 D CA -0.991 53.081 54.000 0.121 0.000 0.879 118 D CB 1.003 41.892 40.800 0.148 0.000 1.164 118 D HN 0.299 nan 8.370 nan 0.000 0.462 119 P HA -0.230 nan 4.420 nan 0.000 0.217 119 P C 0.895 178.176 177.300 -0.032 0.000 1.148 119 P CA 1.244 64.325 63.100 -0.031 0.000 0.828 119 P CB 0.307 31.989 31.700 -0.030 0.000 0.783 120 K N -1.164 119.235 120.400 -0.002 0.000 2.287 120 K HA 0.081 4.402 4.320 0.001 0.000 0.199 120 K C 1.490 178.101 176.600 0.020 0.000 1.061 120 K CA 0.270 56.557 56.287 0.000 0.000 0.976 120 K CB 0.101 32.610 32.500 0.015 0.000 0.898 120 K HN 0.029 nan 8.250 nan 0.000 0.492 121 L N 1.158 122.407 121.223 0.043 0.000 2.640 121 L HA 0.201 4.541 4.340 0.001 0.000 0.230 121 L C 0.916 177.828 176.870 0.071 0.000 1.123 121 L CA 0.608 55.484 54.840 0.061 0.000 0.900 121 L CB -0.056 42.039 42.059 0.060 0.000 1.146 121 L HN -0.114 nan 8.230 nan 0.000 0.484 122 S N 1.530 117.268 115.700 0.064 0.000 4.120 122 S HA 0.405 4.875 4.470 0.001 0.000 0.215 122 S C 0.150 174.816 174.600 0.109 0.000 1.347 122 S CA -0.262 57.983 58.200 0.075 0.000 0.889 122 S CB -1.182 62.050 63.200 0.054 0.000 1.585 122 S HN 0.297 nan 8.310 nan 0.000 0.447 123 I N -1.346 119.311 120.570 0.144 0.000 3.334 123 I HA 1.008 5.178 4.170 0.001 0.000 0.316 123 I C -0.194 176.063 176.117 0.234 0.000 1.251 123 I CA -1.260 60.190 61.300 0.250 0.000 0.929 123 I CB 1.713 39.904 38.000 0.318 0.000 1.317 123 I HN 0.297 nan 8.210 nan 0.000 0.479 124 G N 1.452 110.421 108.800 0.282 0.000 2.601 124 G HA2 0.629 4.589 3.960 0.001 0.000 0.291 124 G HA3 0.629 4.589 3.960 0.001 0.000 0.291 124 G C -1.750 173.203 174.900 0.088 0.000 1.456 124 G CA -0.766 44.438 45.100 0.174 0.000 0.804 124 G HN 1.103 nan 8.290 nan 0.000 0.499 125 I N -1.370 119.220 120.570 0.034 0.000 2.436 125 I HA 0.841 5.012 4.170 0.001 0.000 0.289 125 I C -1.184 174.919 176.117 -0.025 0.000 1.010 125 I CA -1.240 60.021 61.300 -0.065 0.000 1.098 125 I CB 2.122 40.083 38.000 -0.064 0.000 1.266 125 I HN 0.248 nan 8.210 nan 0.000 0.434 126 V N 5.532 125.414 119.914 -0.053 0.000 2.604 126 V HA 0.382 4.503 4.120 0.001 0.000 0.305 126 V C -0.261 175.824 176.094 -0.014 0.000 1.043 126 V CA -0.452 61.842 62.300 -0.009 0.000 0.888 126 V CB 1.826 33.644 31.823 -0.008 0.000 0.995 126 V HN 0.847 nan 8.190 nan 0.000 0.429 127 Q N 2.125 121.954 119.800 0.049 0.000 2.257 127 Q HA 0.249 4.589 4.340 0.001 0.000 0.255 127 Q C -0.730 175.307 176.000 0.061 0.000 0.920 127 Q CA -0.642 55.194 55.803 0.056 0.000 0.927 127 Q CB 1.377 30.163 28.738 0.079 0.000 1.229 127 Q HN 0.787 nan 8.270 nan 0.000 0.433 128 D N 2.429 122.828 120.400 -0.002 0.000 2.489 128 D HA -0.017 4.624 4.640 0.001 0.000 0.237 128 D C 0.501 176.772 176.300 -0.050 0.000 1.212 128 D CA 0.253 54.221 54.000 -0.052 0.000 1.058 128 D CB -0.057 40.757 40.800 0.023 0.000 1.098 128 D HN 0.602 nan 8.370 nan 0.000 0.509 129 H N 0.078 119.135 119.070 -0.022 0.000 2.622 129 H HA 0.333 4.890 4.556 0.001 0.000 0.269 129 H C -0.007 175.304 175.328 -0.028 0.000 0.977 129 H CA -0.526 55.503 56.048 -0.031 0.000 1.179 129 H CB 0.388 30.123 29.762 -0.045 0.000 1.458 129 H HN 0.083 nan 8.280 nan 0.000 0.531 130 S N 0.704 116.199 115.700 -0.341 0.000 2.548 130 S HA 0.289 4.759 4.470 0.001 0.000 0.276 130 S C -2.376 172.157 174.600 -0.113 0.000 1.129 130 S CA -1.458 56.643 58.200 -0.165 0.000 0.931 130 S CB 1.750 64.847 63.200 -0.171 0.000 1.068 130 S HN 0.125 nan 8.310 nan 0.000 0.480 131 P HA 0.250 nan 4.420 nan 0.000 0.249 131 P C -0.223 177.064 177.300 -0.022 0.000 1.229 131 P CA 0.190 63.289 63.100 -0.002 0.000 0.788 131 P CB -0.156 31.553 31.700 0.015 0.000 1.072 132 I N 0.949 121.484 120.570 -0.059 0.000 2.297 132 I HA 0.177 4.347 4.170 0.001 0.000 0.291 132 I C 1.290 177.321 176.117 -0.142 0.000 1.033 132 I CA -0.660 60.594 61.300 -0.076 0.000 1.253 132 I CB 0.730 38.688 38.000 -0.069 0.000 1.396 132 I HN -0.272 nan 8.210 nan 0.000 0.476 133 N N 3.787 122.416 118.700 -0.118 0.000 2.205 133 N HA -0.189 4.551 4.740 0.001 0.000 0.186 133 N C 1.654 176.834 175.510 -0.551 0.000 1.015 133 N CA 1.168 54.132 53.050 -0.142 0.000 0.862 133 N CB -0.105 38.486 38.487 0.173 0.000 0.986 133 N HN 0.584 nan 8.380 nan 0.000 0.429 134 L N 1.034 121.745 121.223 -0.854 0.000 2.017 134 L HA -0.043 4.297 4.340 0.001 0.000 0.208 134 L C 1.938 178.505 176.870 -0.505 0.000 1.073 134 L CA 1.423 55.613 54.840 -1.083 0.000 0.745 134 L CB -0.595 41.093 42.059 -0.617 0.000 0.894 134 L HN 0.106 nan 8.230 nan 0.000 0.432 135 L N -1.408 119.619 121.223 -0.327 0.000 2.141 135 L HA -0.175 4.165 4.340 0.001 0.000 0.209 135 L C 2.468 179.215 176.870 -0.205 0.000 1.094 135 L CA 0.768 55.464 54.840 -0.240 0.000 0.763 135 L CB -0.617 41.385 42.059 -0.095 0.000 0.908 135 L HN 0.350 nan 8.230 nan 0.000 0.437 136 M N -0.188 119.275 119.600 -0.227 0.000 2.200 136 M HA -0.033 4.447 4.480 0.001 0.000 0.265 136 M C 2.366 178.617 176.300 -0.082 0.000 1.066 136 M CA 1.505 56.695 55.300 -0.183 0.000 1.127 136 M CB -1.669 30.825 32.600 -0.178 0.000 1.379 136 M HN 0.234 nan 8.290 nan 0.000 0.420 137 G N -0.230 108.527 108.800 -0.071 0.000 2.421 137 G HA2 -0.121 3.839 3.960 0.001 0.000 0.216 137 G HA3 -0.121 3.839 3.960 0.001 0.000 0.216 137 G C 1.668 176.651 174.900 0.139 0.000 1.171 137 G CA 0.937 46.108 45.100 0.118 0.000 0.775 137 G HN 0.328 nan 8.290 nan 0.000 0.543 138 V N 1.135 121.013 119.914 -0.061 0.000 2.332 138 V HA -0.212 3.909 4.120 0.001 0.000 0.248 138 V C 3.201 179.181 176.094 -0.191 0.000 1.055 138 V CA 2.439 64.511 62.300 -0.381 0.000 1.038 138 V CB -0.972 30.339 31.823 -0.854 0.000 0.651 138 V HN 0.421 nan 8.190 nan 0.000 0.450 139 T N -0.481 114.010 114.554 -0.106 0.000 2.684 139 T HA -0.287 4.064 4.350 0.001 0.000 0.267 139 T C 1.835 176.561 174.700 0.043 0.000 1.036 139 T CA 2.231 64.319 62.100 -0.020 0.000 1.148 139 T CB -0.297 68.637 68.868 0.109 0.000 0.863 139 T HN 0.374 nan 8.240 nan 0.000 0.436 140 M N 0.835 120.470 119.600 0.057 0.000 2.132 140 M HA 0.012 4.492 4.480 0.001 0.000 0.263 140 M C 2.478 178.876 176.300 0.164 0.000 1.065 140 M CA 1.501 56.859 55.300 0.097 0.000 1.122 140 M CB -0.274 32.374 32.600 0.081 0.000 1.365 140 M HN 0.297 nan 8.290 nan 0.000 0.411 141 A N -1.152 121.792 122.820 0.206 0.000 1.978 141 A HA -0.263 4.057 4.320 0.001 0.000 0.220 141 A C 1.783 179.527 177.584 0.266 0.000 1.170 141 A CA 2.171 54.414 52.037 0.343 0.000 0.636 141 A CB -1.177 17.988 19.000 0.275 0.000 0.810 141 A HN 0.780 nan 8.150 nan 0.000 0.448 142 H N -0.713 118.358 119.070 0.003 0.000 2.333 142 H HA -0.059 4.497 4.556 0.001 0.000 0.302 142 H C 1.974 177.246 175.328 -0.094 0.000 1.075 142 H CA 1.490 57.490 56.048 -0.080 0.000 1.348 142 H CB 0.120 29.801 29.762 -0.134 0.000 1.393 142 H HN 0.329 nan 8.280 nan 0.000 0.509 143 E N 0.650 120.990 120.200 0.232 0.000 2.110 143 E HA -0.147 4.203 4.350 0.001 0.000 0.193 143 E C 2.456 179.136 176.600 0.134 0.000 0.988 143 E CA 0.685 57.210 56.400 0.209 0.000 0.804 143 E CB -0.268 29.538 29.700 0.177 0.000 0.745 143 E HN 0.547 nan 8.360 nan 0.000 0.458 144 L N 0.077 121.375 121.223 0.125 0.000 2.093 144 L HA -0.061 4.280 4.340 0.001 0.000 0.208 144 L C 2.397 179.297 176.870 0.051 0.000 1.085 144 L CA 1.168 56.060 54.840 0.087 0.000 0.755 144 L CB -0.591 41.523 42.059 0.091 0.000 0.904 144 L HN 0.196 nan 8.230 nan 0.000 0.435 145 G N -1.325 107.525 108.800 0.084 0.000 2.442 145 G HA2 -0.285 3.675 3.960 0.001 0.000 0.219 145 G HA3 -0.285 3.675 3.960 0.001 0.000 0.219 145 G C 1.350 176.165 174.900 -0.141 0.000 1.141 145 G CA 0.596 45.682 45.100 -0.023 0.000 0.763 145 G HN 0.355 nan 8.290 nan 0.000 0.554 146 H N 0.489 119.481 119.070 -0.130 0.000 2.389 146 H HA -0.005 4.551 4.556 0.001 0.000 0.299 146 H C 2.549 177.735 175.328 -0.237 0.000 1.081 146 H CA 1.195 57.127 56.048 -0.193 0.000 1.345 146 H CB -0.449 29.239 29.762 -0.123 0.000 1.393 146 H HN 0.454 nan 8.280 nan 0.000 0.520 147 N N 0.270 118.938 118.700 -0.052 0.000 2.289 147 N HA -0.079 4.661 4.740 0.001 0.000 0.184 147 N C 1.013 176.264 175.510 -0.432 0.000 1.016 147 N CA 0.258 53.214 53.050 -0.157 0.000 0.872 147 N CB 0.052 38.509 38.487 -0.050 0.000 0.973 147 N HN 0.187 nan 8.380 nan 0.000 0.433 148 L N -0.286 120.680 121.223 -0.428 0.000 2.653 148 L HA 0.226 4.567 4.340 0.001 0.000 0.232 148 L C 1.169 177.549 176.870 -0.817 0.000 1.169 148 L CA -0.115 54.343 54.840 -0.636 0.000 0.951 148 L CB 0.020 41.968 42.059 -0.185 0.000 1.181 148 L HN 0.262 nan 8.230 nan 0.000 0.460 149 G N -0.367 107.962 108.800 -0.784 0.000 2.194 149 G HA2 -0.284 3.677 3.960 0.001 0.000 0.236 149 G HA3 -0.284 3.677 3.960 0.001 0.000 0.236 149 G C 0.327 175.082 174.900 -0.241 0.000 0.987 149 G CA -0.304 44.537 45.100 -0.432 0.000 0.635 149 G HN 0.255 nan 8.290 nan 0.000 0.520 150 M N 1.274 120.752 119.600 -0.203 0.000 2.217 150 M HA 0.471 4.952 4.480 0.001 0.000 0.354 150 M C 0.548 176.657 176.300 -0.319 0.000 1.225 150 M CA 0.429 55.586 55.300 -0.238 0.000 1.137 150 M CB 0.731 33.276 32.600 -0.092 0.000 1.576 150 M HN 0.268 nan 8.290 nan 0.000 0.461 151 E N 0.446 120.237 120.200 -0.682 0.000 2.259 151 E HA 0.350 4.700 4.350 0.001 0.000 0.257 151 E C -0.972 175.574 176.600 -0.091 0.000 0.998 151 E CA -0.822 55.317 56.400 -0.436 0.000 0.866 151 E CB 1.079 30.413 29.700 -0.609 0.000 1.220 151 E HN 0.586 nan 8.360 nan 0.000 0.415 152 H N 0.332 119.441 119.070 0.065 0.000 2.771 152 H HA 0.037 4.593 4.556 0.001 0.000 0.364 152 H C -0.284 175.120 175.328 0.127 0.000 1.133 152 H CA -0.311 55.803 56.048 0.111 0.000 1.423 152 H CB 0.688 30.532 29.762 0.137 0.000 1.425 152 H HN 0.309 nan 8.280 nan 0.000 0.606 153 D N 0.388 120.945 120.400 0.262 0.000 2.506 153 D HA 0.151 4.792 4.640 0.001 0.000 0.272 153 D C 0.668 177.044 176.300 0.125 0.000 1.214 153 D CA -0.396 53.709 54.000 0.175 0.000 1.067 153 D CB 0.644 41.517 40.800 0.121 0.000 1.117 153 D HN 0.649 nan 8.370 nan 0.000 0.578 154 G N -0.470 108.380 108.800 0.083 0.000 2.527 154 G HA2 0.119 4.079 3.960 0.001 0.000 0.248 154 G HA3 0.119 4.079 3.960 0.001 0.000 0.248 154 G C 1.044 175.959 174.900 0.026 0.000 1.231 154 G CA -0.360 44.772 45.100 0.053 0.000 0.838 154 G HN 0.426 nan 8.290 nan 0.000 0.570 155 K N 0.092 120.498 120.400 0.010 0.000 2.281 155 K HA -0.077 4.243 4.320 0.001 0.000 0.203 155 K C 0.128 176.717 176.600 -0.017 0.000 1.046 155 K CA 1.417 57.695 56.287 -0.015 0.000 0.938 155 K CB 0.255 32.744 32.500 -0.020 0.000 0.737 155 K HN 0.308 nan 8.250 nan 0.000 0.458 156 D N 0.809 121.203 120.400 -0.009 0.000 2.424 156 D HA 0.050 4.690 4.640 0.001 0.000 0.220 156 D C -0.251 176.040 176.300 -0.016 0.000 1.150 156 D CA -0.256 53.734 54.000 -0.016 0.000 0.831 156 D CB -0.068 40.724 40.800 -0.013 0.000 0.981 156 D HN 0.181 nan 8.370 nan 0.000 0.500 157 c N 1.328 119.924 118.600 -0.007 0.000 2.563 157 c HA 0.177 4.747 4.570 0.001 0.000 0.411 157 c C 0.135 174.210 174.090 -0.024 0.000 1.386 157 c CA 0.187 56.514 56.329 -0.004 0.000 1.703 157 c CB -1.196 41.323 42.510 0.015 0.000 2.596 157 c HN 0.245 nan 8.230 nan 0.000 0.605 158 L N 5.507 126.717 121.223 -0.023 0.000 2.482 158 L HA 0.474 4.815 4.340 0.001 0.000 0.263 158 L C -0.398 176.458 176.870 -0.023 0.000 0.957 158 L CA -0.650 54.166 54.840 -0.040 0.000 0.836 158 L CB 1.597 43.630 42.059 -0.042 0.000 1.324 158 L HN 0.436 nan 8.230 nan 0.000 0.406 159 R N 1.819 122.302 120.500 -0.029 0.000 2.423 159 R HA 0.645 4.986 4.340 0.001 0.000 0.293 159 R C 0.340 176.633 176.300 -0.013 0.000 1.196 159 R CA 0.385 56.481 56.100 -0.007 0.000 1.262 159 R CB 0.229 30.533 30.300 0.006 0.000 1.116 159 R HN 0.838 nan 8.270 nan 0.000 0.566 160 G N 2.444 111.237 108.800 -0.011 0.000 2.559 160 G HA2 -0.351 3.609 3.960 0.001 0.000 0.282 160 G HA3 -0.351 3.609 3.960 0.001 0.000 0.282 160 G C 0.444 175.327 174.900 -0.028 0.000 1.177 160 G CA 0.223 45.316 45.100 -0.012 0.000 0.960 160 G HN 0.770 nan 8.290 nan 0.000 0.540 161 A N -0.185 122.614 122.820 -0.035 0.000 2.430 161 A HA 0.724 5.044 4.320 0.001 0.000 0.243 161 A C 1.040 178.570 177.584 -0.089 0.000 1.254 161 A CA 1.513 53.518 52.037 -0.054 0.000 0.914 161 A CB 0.119 19.094 19.000 -0.043 0.000 0.998 161 A HN 1.330 nan 8.150 nan 0.000 0.515 162 S N 0.165 115.813 115.700 -0.087 0.000 2.585 162 S HA 0.596 5.067 4.470 0.001 0.000 0.277 162 S C -0.149 174.345 174.600 -0.176 0.000 1.241 162 S CA -0.424 57.691 58.200 -0.141 0.000 1.041 162 S CB 1.102 64.258 63.200 -0.074 0.000 0.987 162 S HN 0.376 nan 8.310 nan 0.000 0.512 163 L N 1.713 122.747 121.223 -0.315 0.000 2.371 163 L HA 0.289 4.630 4.340 0.001 0.000 0.272 163 L C -0.133 176.657 176.870 -0.134 0.000 1.124 163 L CA -0.673 54.014 54.840 -0.255 0.000 0.816 163 L CB 0.292 42.098 42.059 -0.421 0.000 1.129 163 L HN 0.643 nan 8.230 nan 0.000 0.448 164 c N 3.625 122.183 118.600 -0.071 0.000 2.632 164 c HA 0.125 4.696 4.570 0.001 0.000 0.415 164 c C 2.147 176.197 174.090 -0.066 0.000 1.332 164 c CA -0.543 55.753 56.329 -0.056 0.000 1.874 164 c CB -0.338 42.170 42.510 -0.003 0.000 2.596 164 c HN 0.758 nan 8.230 nan 0.000 0.590 165 I N 2.289 122.725 120.570 -0.223 0.000 2.361 165 I HA -0.168 4.003 4.170 0.001 0.000 0.251 165 I C 1.905 177.991 176.117 -0.053 0.000 1.133 165 I CA 1.416 62.525 61.300 -0.319 0.000 1.413 165 I CB -0.129 37.319 38.000 -0.919 0.000 1.073 165 I HN 0.646 nan 8.210 nan 0.000 0.424 166 M N 0.421 120.006 119.600 -0.025 0.000 2.568 166 M HA 0.113 4.593 4.480 0.001 0.000 0.226 166 M C 0.644 177.043 176.300 0.165 0.000 1.148 166 M CA 0.247 55.553 55.300 0.009 0.000 1.007 166 M CB -1.188 31.414 32.600 0.003 0.000 1.651 166 M HN 0.067 nan 8.290 nan 0.000 0.488 167 R N 1.731 122.284 120.500 0.088 0.000 2.756 167 R HA -0.006 4.334 4.340 0.001 0.000 0.264 167 R C -1.123 175.084 176.300 -0.154 0.000 1.026 167 R CA -0.804 55.295 56.100 -0.002 0.000 1.121 167 R CB 0.121 30.406 30.300 -0.024 0.000 0.999 167 R HN 0.030 nan 8.270 nan 0.000 0.449 168 P HA -0.038 nan 4.420 nan 0.000 0.230 168 P C 0.132 177.204 177.300 -0.379 0.000 1.158 168 P CA 0.844 63.505 63.100 -0.731 0.000 0.769 168 P CB 0.441 31.885 31.700 -0.427 0.000 0.807 169 G N -0.297 108.364 108.800 -0.232 0.000 2.642 169 G HA2 0.511 4.472 3.960 0.001 0.000 0.293 169 G HA3 0.511 4.472 3.960 0.001 0.000 0.293 169 G C -1.992 172.814 174.900 -0.157 0.000 1.341 169 G CA -0.478 44.511 45.100 -0.186 0.000 0.916 169 G HN 0.081 nan 8.290 nan 0.000 0.474 170 L N 0.889 122.014 121.223 -0.164 0.000 2.264 170 L HA 0.719 5.059 4.340 0.001 0.000 0.289 170 L C 0.062 176.898 176.870 -0.056 0.000 1.044 170 L CA -0.140 54.630 54.840 -0.118 0.000 0.807 170 L CB 1.325 43.277 42.059 -0.178 0.000 1.192 170 L HN 0.426 nan 8.230 nan 0.000 0.425 171 T N 4.441 119.001 114.554 0.011 0.000 2.855 171 T HA 0.426 4.776 4.350 0.001 0.000 0.281 171 T C -0.376 174.373 174.700 0.082 0.000 1.007 171 T CA -0.751 61.357 62.100 0.014 0.000 1.009 171 T CB 1.195 70.054 68.868 -0.015 0.000 0.983 171 T HN 0.463 nan 8.240 nan 0.000 0.455 172 K N 1.498 121.929 120.400 0.052 0.000 2.298 172 K HA 0.593 4.914 4.320 0.001 0.000 0.280 172 K C 0.386 177.005 176.600 0.031 0.000 1.032 172 K CA -0.441 55.899 56.287 0.088 0.000 0.958 172 K CB 0.877 33.405 32.500 0.046 0.000 0.978 172 K HN 0.767 nan 8.250 nan 0.000 0.472 173 G N 1.146 109.978 108.800 0.053 0.000 2.608 173 G HA2 0.254 4.214 3.960 0.001 0.000 0.291 173 G HA3 0.254 4.214 3.960 0.001 0.000 0.291 173 G C -0.525 174.359 174.900 -0.026 0.000 1.425 173 G CA -0.763 44.259 45.100 -0.130 0.000 0.787 173 G HN 0.563 nan 8.290 nan 0.000 0.484 174 R N -0.812 119.644 120.500 -0.074 0.000 2.437 174 R HA 0.386 4.726 4.340 0.001 0.000 0.257 174 R C 0.409 176.735 176.300 0.043 0.000 0.927 174 R CA 0.125 56.248 56.100 0.038 0.000 1.078 174 R CB 1.090 31.408 30.300 0.029 0.000 1.161 174 R HN 0.280 nan 8.270 nan 0.000 0.529 175 S N 0.237 115.848 115.700 -0.148 0.000 2.647 175 S HA 0.526 4.997 4.470 0.001 0.000 0.300 175 S C -1.680 172.709 174.600 -0.352 0.000 1.129 175 S CA -0.496 57.646 58.200 -0.096 0.000 1.029 175 S CB 0.609 63.764 63.200 -0.075 0.000 1.007 175 S HN 0.099 nan 8.310 nan 0.000 0.484 176 Y N 1.816 122.127 120.300 0.018 0.000 2.477 176 Y HA 0.614 5.165 4.550 0.001 0.000 0.347 176 Y C 0.388 176.187 175.900 -0.169 0.000 0.981 176 Y CA -0.711 57.281 58.100 -0.179 0.000 1.033 176 Y CB 1.841 40.005 38.460 -0.493 0.000 1.245 176 Y HN 0.558 nan 8.280 nan 0.000 0.455 177 E N 1.236 121.367 120.200 -0.116 0.000 2.449 177 E HA 0.418 4.768 4.350 0.001 0.000 0.278 177 E C -1.805 174.646 176.600 -0.248 0.000 0.992 177 E CA -1.062 55.267 56.400 -0.117 0.000 0.807 177 E CB 2.396 32.100 29.700 0.006 0.000 1.350 177 E HN 0.325 nan 8.360 nan 0.000 0.462 178 F N 1.592 121.510 119.950 -0.052 0.000 2.404 178 F HA 0.180 4.707 4.527 0.000 0.000 0.345 178 F C 1.085 176.878 175.800 -0.011 0.000 1.110 178 F CA -0.316 57.641 58.000 -0.070 0.000 1.130 178 F CB 1.279 40.212 39.000 -0.111 0.000 1.129 178 F HN 0.293 nan 8.300 nan 0.000 0.500 179 S N 1.628 117.454 115.700 0.209 0.000 2.634 179 S HA 0.148 4.618 4.470 0.001 0.000 0.261 179 S C 0.894 175.591 174.600 0.162 0.000 1.271 179 S CA -0.706 57.581 58.200 0.144 0.000 0.985 179 S CB 0.795 64.063 63.200 0.113 0.000 0.968 179 S HN 0.632 nan 8.310 nan 0.000 0.568 180 D N 0.667 121.145 120.400 0.130 0.000 2.144 180 D HA -0.105 4.535 4.640 0.001 0.000 0.199 180 D C 1.174 177.592 176.300 0.196 0.000 0.984 180 D CA 1.377 55.480 54.000 0.172 0.000 0.834 180 D CB -0.382 40.490 40.800 0.120 0.000 0.955 180 D HN 0.575 nan 8.370 nan 0.000 0.465 181 D N 0.308 120.759 120.400 0.084 0.000 2.104 181 D HA -0.099 4.541 4.640 0.001 0.000 0.194 181 D C 2.171 178.520 176.300 0.082 0.000 0.994 181 D CA 0.779 54.759 54.000 -0.033 0.000 0.830 181 D CB -0.331 40.472 40.800 0.005 0.000 0.959 181 D HN -0.029 nan 8.370 nan 0.000 0.452 182 S N -0.110 115.733 115.700 0.238 0.000 2.359 182 S HA -0.163 4.307 4.470 0.001 0.000 0.224 182 S C 2.026 176.739 174.600 0.187 0.000 1.035 182 S CA 1.017 59.381 58.200 0.274 0.000 1.018 182 S CB -0.200 63.146 63.200 0.243 0.000 0.876 182 S HN 0.292 nan 8.310 nan 0.000 0.448 183 M N -0.023 119.661 119.600 0.139 0.000 2.159 183 M HA -0.130 4.350 4.480 0.001 0.000 0.263 183 M C 1.968 178.283 176.300 0.026 0.000 1.063 183 M CA 1.461 56.815 55.300 0.090 0.000 1.110 183 M CB -0.460 32.165 32.600 0.042 0.000 1.374 183 M HN 0.354 nan 8.290 nan 0.000 0.411 184 H N -1.539 117.542 119.070 0.019 0.000 2.403 184 H HA -0.061 4.495 4.556 0.000 0.000 0.298 184 H C 1.609 176.937 175.328 0.000 0.000 1.059 184 H CA 1.498 57.522 56.048 -0.040 0.000 1.363 184 H CB -0.067 29.616 29.762 -0.131 0.000 1.410 184 H HN 0.266 nan 8.280 nan 0.000 0.528 185 Y N -0.493 119.908 120.300 0.169 0.000 2.114 185 Y HA -0.295 4.255 4.550 0.001 0.000 0.284 185 Y C 2.447 178.429 175.900 0.135 0.000 1.143 185 Y CA 1.560 59.735 58.100 0.124 0.000 1.135 185 Y CB -0.967 37.547 38.460 0.090 0.000 0.980 185 Y HN 0.243 nan 8.280 nan 0.000 0.499 186 Y N 1.106 121.523 120.300 0.195 0.000 2.128 186 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 186 Y C 2.440 178.435 175.900 0.159 0.000 1.154 186 Y CA 2.074 60.253 58.100 0.131 0.000 1.149 186 Y CB -0.779 37.691 38.460 0.017 0.000 0.976 186 Y HN 0.303 nan 8.280 nan 0.000 0.505 187 E N -0.083 119.985 120.200 -0.219 0.000 2.070 187 E HA -0.336 4.014 4.350 0.001 0.000 0.197 187 E C 2.479 178.978 176.600 -0.169 0.000 1.004 187 E CA 1.642 57.854 56.400 -0.312 0.000 0.805 187 E CB -0.273 29.305 29.700 -0.204 0.000 0.744 187 E HN 0.462 nan 8.360 nan 0.000 0.451 188 R N -0.485 120.004 120.500 -0.019 0.000 2.096 188 R HA -0.159 4.182 4.340 0.001 0.000 0.235 188 R C 2.206 178.550 176.300 0.074 0.000 1.127 188 R CA 1.557 57.682 56.100 0.041 0.000 0.968 188 R CB -0.506 29.858 30.300 0.106 0.000 0.861 188 R HN 0.274 nan 8.270 nan 0.000 0.440 189 F N 0.239 120.171 119.950 -0.030 0.000 2.216 189 F HA -0.135 4.393 4.527 0.000 0.000 0.300 189 F C 1.627 177.421 175.800 -0.009 0.000 1.085 189 F CA 1.102 59.103 58.000 0.002 0.000 1.326 189 F CB -0.214 38.792 39.000 0.010 0.000 1.027 189 F HN 0.097 nan 8.300 nan 0.000 0.497 190 L N 0.787 121.913 121.223 -0.162 0.000 2.056 190 L HA -0.138 4.203 4.340 0.001 0.000 0.207 190 L C 2.280 179.037 176.870 -0.189 0.000 1.078 190 L CA 1.838 56.526 54.840 -0.253 0.000 0.749 190 L CB -0.721 41.105 42.059 -0.387 0.000 0.901 190 L HN 0.025 nan 8.230 nan 0.000 0.433 191 K N -1.149 119.167 120.400 -0.139 0.000 2.031 191 K HA -0.169 4.151 4.320 0.001 0.000 0.205 191 K C 1.958 178.510 176.600 -0.080 0.000 1.049 191 K CA 1.386 57.617 56.287 -0.093 0.000 0.939 191 K CB -0.209 32.254 32.500 -0.063 0.000 0.717 191 K HN 0.468 nan 8.250 nan 0.000 0.438 192 Q N 0.486 120.250 119.800 -0.060 0.000 1.896 192 Q HA -0.198 4.142 4.340 0.001 0.000 0.205 192 Q C 2.126 178.089 176.000 -0.062 0.000 0.978 192 Q CA 1.338 57.122 55.803 -0.031 0.000 0.850 192 Q CB -0.439 28.320 28.738 0.034 0.000 0.908 192 Q HN 0.294 nan 8.270 nan 0.000 0.431 193 Y N 1.192 121.330 120.300 -0.270 0.000 2.315 193 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 193 Y C 0.014 175.701 175.900 -0.354 0.000 1.154 193 Y CA 1.681 59.569 58.100 -0.353 0.000 1.229 193 Y CB 0.111 38.187 38.460 -0.639 0.000 0.980 193 Y HN 0.239 nan 8.280 nan 0.000 0.540 194 K N 0.898 121.139 120.400 -0.266 0.000 4.040 194 K HA -0.180 4.141 4.320 0.001 0.000 0.279 194 K C -2.612 173.864 176.600 -0.206 0.000 0.890 194 K CA 0.292 56.449 56.287 -0.217 0.000 0.782 194 K CB -1.469 30.932 32.500 -0.166 0.000 1.613 194 K HN 0.355 nan 8.250 nan 0.000 0.440 195 P HA -0.105 nan 4.420 nan 0.000 0.262 195 P C 0.152 177.455 177.300 0.004 0.000 1.199 195 P CA 0.455 63.566 63.100 0.018 0.000 0.763 195 P CB 0.765 32.593 31.700 0.213 0.000 0.790 196 Q N 2.152 121.939 119.800 -0.021 0.000 2.245 196 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 196 Q C 2.011 178.025 176.000 0.024 0.000 0.955 196 Q CA 1.496 57.292 55.803 -0.012 0.000 0.870 196 Q CB -0.381 28.334 28.738 -0.038 0.000 0.945 196 Q HN 0.689 nan 8.270 nan 0.000 0.461 197 c N 0.191 118.818 118.600 0.044 0.000 2.500 197 c HA 0.194 4.764 4.570 0.001 0.000 0.273 197 c C 1.864 176.005 174.090 0.086 0.000 1.428 197 c CA -0.569 55.792 56.329 0.053 0.000 1.766 197 c CB -1.162 41.373 42.510 0.041 0.000 1.817 197 c HN 0.547 nan 8.230 nan 0.000 0.543 198 I N -2.017 118.620 120.570 0.111 0.000 3.874 198 I HA 0.369 4.540 4.170 0.001 0.000 0.331 198 I C 0.895 177.119 176.117 0.177 0.000 1.489 198 I CA -0.057 61.331 61.300 0.146 0.000 1.187 198 I CB -0.148 37.946 38.000 0.156 0.000 1.150 198 I HN 0.119 nan 8.210 nan 0.000 0.412 199 L N 1.123 122.440 121.223 0.157 0.000 2.537 199 L HA 0.191 4.532 4.340 0.001 0.000 0.224 199 L C 1.197 178.198 176.870 0.218 0.000 1.065 199 L CA 0.275 55.227 54.840 0.186 0.000 0.860 199 L CB -0.327 41.796 42.059 0.106 0.000 1.086 199 L HN 0.478 nan 8.230 nan 0.000 0.482 200 N N 1.703 120.473 118.700 0.117 0.000 2.497 200 N HA -0.062 4.679 4.740 0.001 0.000 0.268 200 N C -0.095 175.321 175.510 -0.157 0.000 1.171 200 N CA -0.182 52.871 53.050 0.004 0.000 0.948 200 N CB 0.868 39.350 38.487 -0.008 0.000 1.069 200 N HN 0.061 nan 8.380 nan 0.000 0.460 201 K N 3.839 124.000 120.400 -0.398 0.000 2.338 201 K HA 0.201 4.522 4.320 0.001 0.000 0.290 201 K C -1.840 174.543 176.600 -0.362 0.000 1.069 201 K CA -1.108 54.700 56.287 -0.798 0.000 0.941 201 K CB 0.356 32.420 32.500 -0.727 0.000 1.023 201 K HN 0.474 nan 8.250 nan 0.000 0.477 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 202 P CB 0.000 31.706 31.700 0.010 0.000 0.726