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 3ega_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPVKYGELVV LGYXXXXXXX XXXRRKSRFA LYKRPKANGV KPSTVHXIST DATA SEQUENCE PQASKAISCK GQHSISYTLS RNQTVVVEYT HDKDTDXFQV GRSTESPIDF DATA SEQUENCE VVTDTXXXXX XXXXXQITQS TISRFACRIV CDRNEPYTAR IFAAGFDSSK DATA SEQUENCE NIFLGEKAAK WKNPDGHXDG LTTNGVLVXH PRXXXXXESQ PGVWREISVC DATA SEQUENCE GDVYTLRETR SAQQRGKXVE SETNVLQDGS LIDLCGATLL WRTA 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.578 176.600 -0.037 0.000 1.382 15 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 15 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 16 P HA 0.030 nan 4.420 nan 0.000 0.247 16 P C 0.201 177.494 177.300 -0.011 0.000 1.115 16 P CA 0.023 63.087 63.100 -0.060 0.000 0.799 16 P CB -0.085 31.515 31.700 -0.166 0.000 0.721 17 V N 4.056 123.899 119.914 -0.118 0.000 2.493 17 V HA -0.058 4.062 4.120 -0.000 0.000 0.292 17 V C 1.123 176.994 176.094 -0.371 0.000 1.016 17 V CA 0.172 62.292 62.300 -0.300 0.000 1.097 17 V CB -0.055 31.446 31.823 -0.538 0.000 0.947 17 V HN 0.512 nan 8.190 nan 0.000 0.479 18 K N 4.470 124.652 120.400 -0.364 0.000 2.248 18 K HA 0.273 4.593 4.320 -0.000 0.000 0.281 18 K C 0.228 176.540 176.600 -0.480 0.000 1.054 18 K CA -0.403 55.527 56.287 -0.595 0.000 0.903 18 K CB 0.538 32.677 32.500 -0.602 0.000 1.077 18 K HN 0.627 nan 8.250 nan 0.000 0.474 19 Y N 2.408 122.525 120.300 -0.306 0.000 2.286 19 Y HA 0.078 4.628 4.550 -0.000 0.000 0.293 19 Y C 1.397 177.232 175.900 -0.107 0.000 1.124 19 Y CA 0.465 58.508 58.100 -0.095 0.000 1.178 19 Y CB 0.668 39.178 38.460 0.084 0.000 1.010 19 Y HN 0.846 nan 8.280 nan 0.000 0.536 20 G N -0.386 108.274 108.800 -0.233 0.000 2.333 20 G HA2 0.298 4.258 3.960 -0.000 0.000 0.288 20 G HA3 0.298 4.258 3.960 -0.000 0.000 0.288 20 G C -2.000 172.456 174.900 -0.740 0.000 1.286 20 G CA -0.901 43.787 45.100 -0.687 0.000 0.865 20 G HN -0.055 nan 8.290 nan 0.000 0.506 21 E N -0.893 118.751 120.200 -0.926 0.000 2.308 21 E HA 0.673 5.022 4.350 -0.000 0.000 0.275 21 E C -1.170 175.244 176.600 -0.309 0.000 0.890 21 E CA -0.617 55.470 56.400 -0.522 0.000 0.754 21 E CB 1.816 31.267 29.700 -0.414 0.000 1.207 21 E HN 0.532 nan 8.360 nan 0.000 0.426 22 L N 3.749 124.957 121.223 -0.026 0.000 2.295 22 L HA 0.641 4.981 4.340 -0.000 0.000 0.285 22 L C -0.853 176.082 176.870 0.107 0.000 1.035 22 L CA -1.109 53.841 54.840 0.183 0.000 0.806 22 L CB 1.622 43.907 42.059 0.377 0.000 1.214 22 L HN 0.361 nan 8.230 nan 0.000 0.426 23 V N 3.862 123.868 119.914 0.153 0.000 2.540 23 V HA 0.321 4.441 4.120 -0.000 0.000 0.302 23 V C -0.050 176.169 176.094 0.209 0.000 1.035 23 V CA -0.764 61.623 62.300 0.144 0.000 0.873 23 V CB 2.260 34.124 31.823 0.069 0.000 0.992 23 V HN 0.374 nan 8.190 nan 0.000 0.428 24 V N 6.379 126.437 119.914 0.240 0.000 2.427 24 V HA 0.272 4.392 4.120 -0.000 0.000 0.268 24 V C 0.225 176.394 176.094 0.126 0.000 1.046 24 V CA -0.213 62.203 62.300 0.194 0.000 0.970 24 V CB 0.827 32.762 31.823 0.186 0.000 1.001 24 V HN 0.590 nan 8.190 nan 0.000 0.476 25 L N 4.472 125.760 121.223 0.108 0.000 2.349 25 L HA 0.533 4.872 4.340 -0.000 0.000 0.275 25 L C 1.384 178.293 176.870 0.065 0.000 1.115 25 L CA 0.385 55.275 54.840 0.084 0.000 0.820 25 L CB 0.623 42.736 42.059 0.090 0.000 1.135 25 L HN 0.917 nan 8.230 nan 0.000 0.445 26 G N 0.119 108.950 108.800 0.053 0.000 2.160 26 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.251 26 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.251 26 G C 0.065 174.987 174.900 0.037 0.000 1.008 26 G CA 0.454 45.578 45.100 0.040 0.000 0.724 26 G HN 1.854 nan 8.290 nan 0.000 0.514 39 R N 2.481 123.066 120.500 0.142 0.000 2.278 39 R HA 0.712 5.052 4.340 -0.000 0.000 0.322 39 R C -0.188 176.216 176.300 0.173 0.000 1.058 39 R CA -0.086 56.080 56.100 0.110 0.000 0.991 39 R CB -0.073 30.235 30.300 0.014 0.000 1.140 39 R HN 0.844 nan 8.270 nan 0.000 0.518 40 K N -0.034 120.567 120.400 0.336 0.000 2.439 40 K HA 0.414 4.734 4.320 -0.000 0.000 0.260 40 K C 0.846 177.659 176.600 0.355 0.000 1.032 40 K CA -0.195 56.266 56.287 0.290 0.000 0.882 40 K CB 2.184 34.839 32.500 0.257 0.000 1.420 40 K HN 0.376 nan 8.250 nan 0.000 0.455 41 S N -0.082 115.756 115.700 0.231 0.000 2.562 41 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 41 S C 0.554 175.296 174.600 0.237 0.000 0.975 41 S CA 0.260 58.591 58.200 0.219 0.000 0.918 41 S CB -0.034 63.240 63.200 0.124 0.000 0.772 41 S HN 0.497 nan 8.310 nan 0.000 0.531 42 R N -0.502 120.100 120.500 0.170 0.000 2.584 42 R HA 0.571 4.911 4.340 -0.000 0.000 0.276 42 R C -2.365 173.840 176.300 -0.159 0.000 1.046 42 R CA -0.790 55.317 56.100 0.012 0.000 0.906 42 R CB 1.446 31.746 30.300 0.001 0.000 1.215 42 R HN 0.301 nan 8.270 nan 0.000 0.449 43 F N 3.096 122.726 119.950 -0.533 0.000 2.579 43 F HA 0.639 5.166 4.527 -0.000 0.000 0.325 43 F C -1.060 174.513 175.800 -0.378 0.000 1.162 43 F CA -0.487 57.124 58.000 -0.649 0.000 0.946 43 F CB 1.742 39.872 39.000 -1.451 0.000 1.211 43 F HN 0.671 nan 8.300 nan 0.000 0.447 44 A N 6.460 128.781 122.820 -0.833 0.000 2.320 44 A HA 0.648 4.968 4.320 -0.000 0.000 0.287 44 A C -1.381 175.528 177.584 -1.125 0.000 1.181 44 A CA -0.454 51.102 52.037 -0.803 0.000 0.831 44 A CB 0.424 19.130 19.000 -0.490 0.000 1.102 44 A HN 0.690 nan 8.150 nan 0.000 0.513 45 L N 3.310 123.971 121.223 -0.936 0.000 2.257 45 L HA 0.430 4.770 4.340 -0.000 0.000 0.290 45 L C -0.739 175.763 176.870 -0.613 0.000 1.044 45 L CA 0.334 54.656 54.840 -0.864 0.000 0.810 45 L CB 0.154 41.799 42.059 -0.689 0.000 1.193 45 L HN 0.634 nan 8.230 nan 0.000 0.425 46 Y N 1.522 121.659 120.300 -0.272 0.000 2.468 46 Y HA 0.375 4.925 4.550 0.000 0.000 0.342 46 Y C 0.415 176.242 175.900 -0.122 0.000 1.021 46 Y CA -1.039 56.899 58.100 -0.269 0.000 1.079 46 Y CB 1.674 40.025 38.460 -0.182 0.000 1.226 46 Y HN 0.409 nan 8.280 nan 0.000 0.460 47 K N 3.691 123.869 120.400 -0.370 0.000 2.491 47 K HA 0.031 4.350 4.320 -0.000 0.000 0.279 47 K C -0.306 176.383 176.600 0.149 0.000 1.026 47 K CA 0.048 56.263 56.287 -0.119 0.000 1.070 47 K CB 0.401 32.763 32.500 -0.229 0.000 0.887 47 K HN 0.689 nan 8.250 nan 0.000 0.481 48 R N 4.494 125.146 120.500 0.253 0.000 2.582 48 R HA 0.054 4.394 4.340 -0.000 0.000 0.271 48 R C -1.532 174.835 176.300 0.112 0.000 1.078 48 R CA -1.598 54.607 56.100 0.175 0.000 1.127 48 R CB 0.101 30.484 30.300 0.138 0.000 1.038 48 R HN 0.564 nan 8.270 nan 0.000 0.500 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C -0.330 177.010 177.300 0.066 0.000 1.150 49 P CA 1.702 64.836 63.100 0.058 0.000 0.843 49 P CB 0.354 32.079 31.700 0.042 0.000 0.787 50 K N -0.958 119.486 120.400 0.073 0.000 2.427 50 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 50 K C -0.636 176.027 176.600 0.105 0.000 0.931 50 K CA -0.933 55.402 56.287 0.080 0.000 0.793 50 K CB 2.553 35.085 32.500 0.053 0.000 1.211 50 K HN -0.121 nan 8.250 nan 0.000 0.426 51 A N 2.561 125.466 122.820 0.142 0.000 2.540 51 A HA 0.020 4.340 4.320 -0.000 0.000 0.239 51 A C 0.810 178.500 177.584 0.177 0.000 1.061 51 A CA 0.183 52.303 52.037 0.139 0.000 0.758 51 A CB -0.211 18.853 19.000 0.107 0.000 0.991 51 A HN 0.798 nan 8.150 nan 0.000 0.502 52 N N 2.332 121.062 118.700 0.049 0.000 2.197 52 N HA 0.119 4.859 4.740 -0.000 0.000 0.228 52 N C 0.458 175.913 175.510 -0.092 0.000 1.212 52 N CA 0.427 53.487 53.050 0.016 0.000 0.883 52 N CB -0.096 38.370 38.487 -0.036 0.000 1.107 52 N HN 0.642 nan 8.380 nan 0.000 0.519 53 G N 0.629 109.350 108.800 -0.132 0.000 2.594 53 G HA2 0.429 4.389 3.960 -0.000 0.000 0.243 53 G HA3 0.429 4.389 3.960 -0.000 0.000 0.243 53 G C -0.020 174.738 174.900 -0.237 0.000 1.229 53 G CA 0.098 45.088 45.100 -0.184 0.000 0.843 53 G HN 0.345 nan 8.290 nan 0.000 0.578 54 V N -1.512 118.274 119.914 -0.213 0.000 2.962 54 V HA 0.940 5.060 4.120 -0.000 0.000 0.313 54 V C -0.598 175.472 176.094 -0.039 0.000 1.099 54 V CA -1.240 60.959 62.300 -0.168 0.000 0.971 54 V CB 1.969 33.605 31.823 -0.310 0.000 1.028 54 V HN 1.090 nan 8.190 nan 0.000 0.430 55 K N 1.473 121.851 120.400 -0.037 0.000 2.469 55 K HA 0.737 5.056 4.320 -0.000 0.000 0.254 55 K C -3.247 173.074 176.600 -0.465 0.000 0.939 55 K CA -1.953 54.249 56.287 -0.141 0.000 0.812 55 K CB 2.380 34.792 32.500 -0.146 0.000 1.301 55 K HN 0.459 nan 8.250 nan 0.000 0.433 56 P HA 0.016 nan 4.420 nan 0.000 0.268 56 P C -0.643 176.348 177.300 -0.516 0.000 1.205 56 P CA 0.045 62.481 63.100 -1.108 0.000 0.771 56 P CB 1.455 32.683 31.700 -0.786 0.000 0.858 57 S N 1.128 116.592 115.700 -0.393 0.000 4.199 57 S HA 0.419 4.889 4.470 -0.000 0.000 0.257 57 S C -0.522 173.998 174.600 -0.133 0.000 1.079 57 S CA -0.326 57.761 58.200 -0.189 0.000 1.498 57 S CB 0.066 63.199 63.200 -0.113 0.000 1.260 57 S HN 0.376 nan 8.310 nan 0.000 0.749 58 T N 1.937 116.439 114.554 -0.087 0.000 2.928 58 T HA 0.374 4.724 4.350 -0.000 0.000 0.305 58 T C -0.447 174.113 174.700 -0.234 0.000 1.035 58 T CA -0.026 61.975 62.100 -0.165 0.000 1.145 58 T CB 0.477 69.238 68.868 -0.178 0.000 0.963 58 T HN 0.360 nan 8.240 nan 0.000 0.545 59 V N 5.091 124.838 119.914 -0.278 0.000 2.427 59 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 59 V C 0.189 176.080 176.094 -0.338 0.000 1.034 59 V CA -0.690 61.499 62.300 -0.185 0.000 0.893 59 V CB 0.913 32.690 31.823 -0.077 0.000 0.982 59 V HN 0.859 nan 8.190 nan 0.000 0.452 63 S N 2.970 118.693 115.700 0.038 0.000 2.513 63 S HA 0.652 5.122 4.470 -0.000 0.000 0.276 63 S C 0.011 174.630 174.600 0.031 0.000 1.254 63 S CA -0.139 58.081 58.200 0.033 0.000 1.053 63 S CB 1.017 64.233 63.200 0.025 0.000 0.958 63 S HN 0.780 nan 8.310 nan 0.000 0.491 64 T N 1.636 116.211 114.554 0.035 0.000 2.807 64 T HA 0.609 4.959 4.350 -0.000 0.000 0.279 64 T C -2.871 171.844 174.700 0.026 0.000 0.993 64 T CA -2.255 59.865 62.100 0.034 0.000 0.970 64 T CB 1.263 70.162 68.868 0.051 0.000 0.950 64 T HN 0.261 nan 8.240 nan 0.000 0.441 65 P HA 0.177 nan 4.420 nan 0.000 0.272 65 P C 0.831 178.139 177.300 0.014 0.000 1.230 65 P CA -0.370 62.737 63.100 0.012 0.000 0.788 65 P CB 0.782 32.485 31.700 0.005 0.000 0.949 66 Q N 1.335 121.142 119.800 0.013 0.000 2.197 66 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 66 Q C 1.752 177.756 176.000 0.007 0.000 0.984 66 Q CA 2.143 57.954 55.803 0.013 0.000 0.869 66 Q CB -0.951 27.793 28.738 0.011 0.000 0.906 66 Q HN 0.643 nan 8.270 nan 0.000 0.426 67 A N 0.279 123.099 122.820 -0.000 0.000 2.278 67 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 67 A C 0.967 178.539 177.584 -0.020 0.000 1.213 67 A CA -0.084 51.947 52.037 -0.010 0.000 0.840 67 A CB 0.078 19.071 19.000 -0.011 0.000 0.866 67 A HN 0.118 nan 8.150 nan 0.000 0.489 68 S N 0.251 115.943 115.700 -0.013 0.000 2.544 68 S HA 0.128 4.598 4.470 -0.000 0.000 0.290 68 S C 1.093 175.656 174.600 -0.062 0.000 1.276 68 S CA 0.105 58.291 58.200 -0.024 0.000 1.075 68 S CB 0.272 63.473 63.200 0.001 0.000 0.849 68 S HN 0.401 nan 8.310 nan 0.000 0.494 69 K N 2.012 122.362 120.400 -0.084 0.000 2.435 69 K HA 0.383 4.703 4.320 -0.000 0.000 0.199 69 K C 0.062 176.560 176.600 -0.170 0.000 1.153 69 K CA 0.367 56.572 56.287 -0.137 0.000 0.974 69 K CB 0.951 33.390 32.500 -0.102 0.000 0.997 69 K HN 0.606 nan 8.250 nan 0.000 0.547 70 A N 0.958 123.712 122.820 -0.110 0.000 2.574 70 A HA 0.726 5.046 4.320 -0.000 0.000 0.297 70 A C -1.297 176.259 177.584 -0.046 0.000 1.062 70 A CA -0.651 51.329 52.037 -0.095 0.000 0.686 70 A CB 1.203 20.152 19.000 -0.085 0.000 1.285 70 A HN 0.053 nan 8.150 nan 0.000 0.403 71 I N 0.889 121.447 120.570 -0.021 0.000 2.569 71 I HA 0.684 4.854 4.170 -0.000 0.000 0.296 71 I C 0.088 176.196 176.117 -0.017 0.000 1.028 71 I CA -0.578 60.721 61.300 -0.002 0.000 1.082 71 I CB 2.315 40.338 38.000 0.039 0.000 1.264 71 I HN 0.553 nan 8.210 nan 0.000 0.429 72 S N 4.115 119.797 115.700 -0.029 0.000 2.548 72 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 72 S C -1.331 173.240 174.600 -0.049 0.000 1.129 72 S CA -0.439 57.733 58.200 -0.047 0.000 0.931 72 S CB 1.372 64.534 63.200 -0.064 0.000 1.068 72 S HN 0.677 nan 8.310 nan 0.000 0.480 73 C N 4.280 123.551 119.300 -0.049 0.000 2.239 73 C HA 0.751 5.211 4.460 -0.000 0.000 0.325 73 C C 0.948 175.906 174.990 -0.053 0.000 1.231 73 C CA -0.676 58.312 59.018 -0.049 0.000 1.652 73 C CB -0.492 27.242 27.740 -0.011 0.000 2.284 73 C HN 1.038 nan 8.230 nan 0.000 0.499 74 K N 2.276 122.644 120.400 -0.053 0.000 2.440 74 K HA 0.364 4.684 4.320 -0.000 0.000 0.275 74 K C 1.388 177.966 176.600 -0.038 0.000 1.082 74 K CA 0.858 57.117 56.287 -0.047 0.000 1.135 74 K CB -0.887 31.589 32.500 -0.040 0.000 0.864 74 K HN 2.006 nan 8.250 nan 0.000 0.479 75 G N 0.742 109.514 108.800 -0.046 0.000 2.184 75 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 75 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 75 G C 0.102 174.990 174.900 -0.019 0.000 0.975 75 G CA 0.595 45.674 45.100 -0.035 0.000 0.642 75 G HN 0.912 nan 8.290 nan 0.000 0.536 76 Q N -0.703 119.080 119.800 -0.028 0.000 2.528 76 Q HA 0.619 4.959 4.340 -0.000 0.000 0.289 76 Q C -0.597 175.370 176.000 -0.054 0.000 1.091 76 Q CA -0.807 55.009 55.803 0.022 0.000 0.797 76 Q CB 1.115 29.885 28.738 0.053 0.000 1.466 76 Q HN 0.479 nan 8.270 nan 0.000 0.436 77 H N 0.193 119.160 119.070 -0.171 0.000 2.508 77 H HA 0.645 5.201 4.556 -0.000 0.000 0.358 77 H C -0.180 175.086 175.328 -0.104 0.000 1.212 77 H CA 0.066 55.903 56.048 -0.352 0.000 1.356 77 H CB 1.189 30.430 29.762 -0.869 0.000 1.525 77 H HN 0.660 nan 8.280 nan 0.000 0.578 78 S N 0.522 116.273 115.700 0.085 0.000 2.547 78 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 78 S C -1.304 173.447 174.600 0.252 0.000 1.150 78 S CA -1.006 57.335 58.200 0.235 0.000 0.850 78 S CB 1.123 64.410 63.200 0.145 0.000 1.118 78 S HN 0.458 nan 8.310 nan 0.000 0.461 79 I N 1.737 122.432 120.570 0.210 0.000 2.433 79 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 79 I C -0.439 175.633 176.117 -0.074 0.000 1.001 79 I CA -0.682 60.597 61.300 -0.035 0.000 1.119 79 I CB 2.257 40.166 38.000 -0.151 0.000 1.289 79 I HN 0.631 nan 8.210 nan 0.000 0.438 80 S N 5.482 121.066 115.700 -0.193 0.000 2.422 80 S HA 0.453 4.923 4.470 -0.000 0.000 0.308 80 S C -0.863 173.529 174.600 -0.348 0.000 1.097 80 S CA -0.398 57.735 58.200 -0.113 0.000 1.099 80 S CB 0.237 63.461 63.200 0.041 0.000 0.976 80 S HN 0.289 nan 8.310 nan 0.000 0.471 81 Y N 1.801 122.060 120.300 -0.068 0.000 2.595 81 Y HA 0.227 4.777 4.550 -0.000 0.000 0.336 81 Y C 0.983 176.821 175.900 -0.105 0.000 0.996 81 Y CA -0.771 57.256 58.100 -0.123 0.000 1.260 81 Y CB 0.252 38.656 38.460 -0.094 0.000 1.108 81 Y HN 0.405 nan 8.280 nan 0.000 0.509 82 T N 4.937 119.440 114.554 -0.084 0.000 2.769 82 T HA 0.108 4.458 4.350 -0.000 0.000 0.293 82 T C 1.370 176.075 174.700 0.009 0.000 0.931 82 T CA 0.009 62.086 62.100 -0.038 0.000 1.139 82 T CB 0.453 69.253 68.868 -0.113 0.000 0.881 82 T HN 0.634 nan 8.240 nan 0.000 0.532 83 L N 2.294 123.540 121.223 0.038 0.000 2.202 83 L HA 0.169 4.509 4.340 -0.000 0.000 0.205 83 L C 1.410 178.300 176.870 0.033 0.000 1.083 83 L CA 0.185 55.046 54.840 0.035 0.000 0.790 83 L CB -0.072 42.009 42.059 0.037 0.000 0.942 83 L HN 0.755 nan 8.230 nan 0.000 0.452 84 S N -2.722 113.002 115.700 0.040 0.000 2.661 84 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 84 S C 0.221 174.852 174.600 0.053 0.000 1.162 84 S CA -0.899 57.325 58.200 0.041 0.000 0.817 84 S CB 1.226 64.447 63.200 0.035 0.000 1.141 84 S HN -0.133 nan 8.310 nan 0.000 0.477 85 R N 0.825 121.355 120.500 0.050 0.000 2.285 85 R HA 0.117 4.457 4.340 -0.000 0.000 0.213 85 R C 0.878 177.207 176.300 0.048 0.000 1.068 85 R CA 1.127 57.260 56.100 0.055 0.000 1.004 85 R CB -1.245 29.081 30.300 0.045 0.000 0.873 85 R HN 0.751 nan 8.270 nan 0.000 0.467 86 N N -0.419 118.307 118.700 0.042 0.000 2.368 86 N HA 0.013 4.753 4.740 -0.000 0.000 0.178 86 N C -0.167 175.368 175.510 0.041 0.000 1.076 86 N CA 0.172 53.244 53.050 0.037 0.000 0.889 86 N CB 0.531 39.035 38.487 0.029 0.000 1.040 86 N HN 0.068 nan 8.380 nan 0.000 0.463 87 Q N -0.123 119.706 119.800 0.047 0.000 2.340 87 Q HA 0.418 4.758 4.340 -0.000 0.000 0.276 87 Q C -1.531 174.506 176.000 0.062 0.000 1.048 87 Q CA -0.464 55.369 55.803 0.051 0.000 0.832 87 Q CB 2.807 31.571 28.738 0.043 0.000 1.373 87 Q HN -0.079 nan 8.270 nan 0.000 0.409 88 T N 0.813 115.411 114.554 0.073 0.000 2.886 88 T HA 0.391 4.741 4.350 -0.000 0.000 0.292 88 T C -0.757 174.006 174.700 0.105 0.000 1.012 88 T CA -0.504 61.649 62.100 0.089 0.000 0.982 88 T CB 1.504 70.432 68.868 0.100 0.000 1.018 88 T HN 0.266 nan 8.240 nan 0.000 0.451 89 V N 3.794 123.785 119.914 0.128 0.000 2.432 89 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 89 V C -0.028 176.202 176.094 0.227 0.000 1.046 89 V CA -0.392 61.999 62.300 0.152 0.000 0.945 89 V CB 1.132 33.017 31.823 0.103 0.000 0.992 89 V HN 0.670 nan 8.190 nan 0.000 0.471 90 V N 6.403 126.448 119.914 0.217 0.000 2.357 90 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 90 V C -0.034 176.234 176.094 0.289 0.000 1.018 90 V CA -0.562 61.883 62.300 0.241 0.000 0.841 90 V CB 1.782 33.719 31.823 0.190 0.000 0.991 90 V HN 0.594 nan 8.190 nan 0.000 0.437 91 V N 4.822 124.933 119.914 0.328 0.000 2.348 91 V HA 0.278 4.398 4.120 -0.000 0.000 0.270 91 V C 0.442 176.758 176.094 0.369 0.000 1.037 91 V CA -0.445 62.042 62.300 0.312 0.000 0.872 91 V CB 1.232 33.287 31.823 0.388 0.000 1.002 91 V HN 0.934 nan 8.190 nan 0.000 0.464 92 E N 3.558 123.920 120.200 0.270 0.000 2.373 92 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 92 E C -1.606 175.107 176.600 0.189 0.000 1.032 92 E CA -0.316 56.238 56.400 0.257 0.000 0.889 92 E CB 0.653 30.493 29.700 0.233 0.000 0.984 92 E HN 0.597 nan 8.360 nan 0.000 0.425 93 Y N 2.046 122.372 120.300 0.044 0.000 2.326 93 Y HA 0.221 4.771 4.550 -0.000 0.000 0.329 93 Y C 0.442 176.312 175.900 -0.051 0.000 0.973 93 Y CA -0.453 57.637 58.100 -0.016 0.000 1.162 93 Y CB 2.046 40.479 38.460 -0.045 0.000 1.147 93 Y HN 0.432 nan 8.280 nan 0.000 0.456 94 T N 1.339 115.905 114.554 0.021 0.000 2.923 94 T HA 0.215 4.564 4.350 -0.000 0.000 0.281 94 T C -0.749 173.958 174.700 0.012 0.000 0.995 94 T CA -0.484 61.631 62.100 0.026 0.000 0.985 94 T CB 0.363 69.236 68.868 0.008 0.000 1.114 94 T HN 0.683 nan 8.240 nan 0.000 0.548 95 H N 1.705 120.744 119.070 -0.051 0.000 3.034 95 H HA 0.224 4.780 4.556 0.000 0.000 0.324 95 H C -0.475 174.819 175.328 -0.057 0.000 1.015 95 H CA 0.437 56.447 56.048 -0.063 0.000 1.429 95 H CB 0.260 29.999 29.762 -0.038 0.000 1.429 95 H HN 0.393 nan 8.280 nan 0.000 0.585 96 D N 3.534 123.582 120.400 -0.588 0.000 2.441 96 D HA 0.074 4.714 4.640 -0.000 0.000 0.231 96 D C 0.755 176.664 176.300 -0.652 0.000 1.073 96 D CA -0.697 53.024 54.000 -0.464 0.000 0.850 96 D CB 0.629 41.283 40.800 -0.244 0.000 1.062 96 D HN 0.792 nan 8.370 nan 0.000 0.524 97 K N 2.074 122.170 120.400 -0.506 0.000 2.280 97 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 97 K C 0.094 176.642 176.600 -0.086 0.000 1.047 97 K CA 1.024 57.181 56.287 -0.218 0.000 0.942 97 K CB 0.279 32.771 32.500 -0.013 0.000 0.739 97 K HN 0.141 nan 8.250 nan 0.000 0.457 98 D N 1.226 121.571 120.400 -0.091 0.000 2.350 98 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 98 D C 0.320 176.621 176.300 0.002 0.000 1.031 98 D CA 0.751 54.740 54.000 -0.019 0.000 0.861 98 D CB 0.680 41.469 40.800 -0.019 0.000 0.926 98 D HN 0.478 nan 8.370 nan 0.000 0.520 99 T N -2.508 112.023 114.554 -0.039 0.000 2.901 99 T HA 0.563 4.913 4.350 -0.000 0.000 0.293 99 T C -0.578 174.111 174.700 -0.017 0.000 1.084 99 T CA -0.927 61.163 62.100 -0.017 0.000 1.008 99 T CB 3.067 71.911 68.868 -0.039 0.000 1.170 99 T HN -0.358 nan 8.240 nan 0.000 0.509 103 Q N 2.264 122.268 119.800 0.340 0.000 2.342 103 Q HA 0.839 5.179 4.340 -0.000 0.000 0.267 103 Q C -1.367 174.740 176.000 0.179 0.000 1.038 103 Q CA -1.245 54.705 55.803 0.245 0.000 0.832 103 Q CB 3.522 32.407 28.738 0.244 0.000 1.323 103 Q HN 0.437 nan 8.270 nan 0.000 0.448 104 V N 0.704 120.700 119.914 0.137 0.000 2.555 104 V HA 0.925 5.045 4.120 -0.000 0.000 0.302 104 V C 0.145 176.229 176.094 -0.016 0.000 1.038 104 V CA -0.485 61.840 62.300 0.043 0.000 0.887 104 V CB 1.722 33.593 31.823 0.080 0.000 0.991 104 V HN 0.954 nan 8.190 nan 0.000 0.434 105 G N 2.800 111.525 108.800 -0.126 0.000 2.506 105 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 105 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 105 G C -0.226 174.527 174.900 -0.245 0.000 1.425 105 G CA -0.533 44.458 45.100 -0.181 0.000 0.788 105 G HN 0.580 nan 8.290 nan 0.000 0.490 106 R N -0.219 120.130 120.500 -0.251 0.000 2.240 106 R HA 0.155 4.495 4.340 -0.000 0.000 0.203 106 R C 1.310 177.459 176.300 -0.251 0.000 1.011 106 R CA 0.915 56.880 56.100 -0.226 0.000 1.007 106 R CB -0.207 29.986 30.300 -0.177 0.000 0.911 106 R HN 0.451 nan 8.270 nan 0.000 0.468 107 S N 0.020 115.492 115.700 -0.380 0.000 2.562 107 S HA -0.019 4.451 4.470 -0.000 0.000 0.281 107 S C 0.996 175.457 174.600 -0.232 0.000 1.333 107 S CA 0.237 58.199 58.200 -0.396 0.000 1.052 107 S CB 1.335 64.046 63.200 -0.814 0.000 0.884 107 S HN 0.450 nan 8.310 nan 0.000 0.506 108 T N 1.336 115.810 114.554 -0.134 0.000 3.069 108 T HA 0.280 4.630 4.350 -0.000 0.000 0.252 108 T C 0.337 175.035 174.700 -0.004 0.000 1.053 108 T CA -0.343 61.722 62.100 -0.058 0.000 0.964 108 T CB -0.196 68.650 68.868 -0.038 0.000 1.005 108 T HN 0.687 nan 8.240 nan 0.000 0.532 109 E N 2.021 122.228 120.200 0.012 0.000 2.438 109 E HA 0.070 4.420 4.350 -0.000 0.000 0.261 109 E C 1.317 177.999 176.600 0.136 0.000 1.103 109 E CA 0.345 56.806 56.400 0.103 0.000 0.959 109 E CB 0.674 30.499 29.700 0.208 0.000 0.958 109 E HN 0.492 nan 8.360 nan 0.000 0.447 110 S N 1.532 117.306 115.700 0.124 0.000 2.419 110 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 110 S C -0.939 173.751 174.600 0.150 0.000 1.019 110 S CA 0.743 59.013 58.200 0.115 0.000 0.982 110 S CB -1.047 62.203 63.200 0.083 0.000 0.789 110 S HN 0.386 nan 8.310 nan 0.000 0.490 111 P HA 0.171 nan 4.420 nan 0.000 0.228 111 P C 0.017 177.473 177.300 0.260 0.000 1.151 111 P CA 0.507 63.738 63.100 0.218 0.000 0.770 111 P CB -0.066 31.754 31.700 0.199 0.000 0.786 112 I N 0.774 121.487 120.570 0.239 0.000 2.325 112 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 112 I C 1.142 177.336 176.117 0.129 0.000 1.019 112 I CA 0.007 61.406 61.300 0.165 0.000 1.302 112 I CB 0.981 39.009 38.000 0.047 0.000 1.401 112 I HN -0.065 nan 8.210 nan 0.000 0.485 113 D N 5.078 125.559 120.400 0.135 0.000 2.162 113 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 113 D C 0.027 176.271 176.300 -0.093 0.000 0.964 113 D CA 1.519 55.594 54.000 0.125 0.000 0.847 113 D CB 0.416 41.404 40.800 0.312 0.000 0.988 113 D HN 0.268 nan 8.370 nan 0.000 0.480 114 F N 2.012 121.694 119.950 -0.447 0.000 2.496 114 F HA 0.288 4.815 4.527 -0.000 0.000 0.341 114 F C -0.767 174.891 175.800 -0.236 0.000 1.134 114 F CA -1.392 56.271 58.000 -0.562 0.000 0.968 114 F CB 1.050 39.470 39.000 -0.968 0.000 1.205 114 F HN -0.419 nan 8.300 nan 0.000 0.436 115 V N 6.951 126.711 119.914 -0.257 0.000 2.455 115 V HA 0.436 4.556 4.120 -0.000 0.000 0.273 115 V C -0.193 175.544 176.094 -0.596 0.000 1.045 115 V CA -0.427 61.671 62.300 -0.337 0.000 0.976 115 V CB 0.889 32.621 31.823 -0.150 0.000 0.993 115 V HN 0.592 nan 8.190 nan 0.000 0.475 116 V N 2.286 121.897 119.914 -0.506 0.000 2.604 116 V HA 0.963 5.083 4.120 -0.000 0.000 0.305 116 V C -0.116 175.830 176.094 -0.247 0.000 1.043 116 V CA -0.288 61.742 62.300 -0.450 0.000 0.888 116 V CB 1.789 33.340 31.823 -0.452 0.000 0.995 116 V HN 0.886 nan 8.190 nan 0.000 0.429 117 T N 0.220 114.668 114.554 -0.177 0.000 2.926 117 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 117 T C -0.603 174.044 174.700 -0.088 0.000 1.054 117 T CA -0.699 61.330 62.100 -0.118 0.000 1.015 117 T CB 1.500 70.313 68.868 -0.092 0.000 1.167 117 T HN 0.724 nan 8.240 nan 0.000 0.526 118 D N 1.693 122.052 120.400 -0.069 0.000 2.424 118 D HA 0.359 4.999 4.640 -0.000 0.000 0.244 118 D C 0.510 176.787 176.300 -0.038 0.000 1.134 118 D CA 0.370 54.338 54.000 -0.053 0.000 0.881 118 D CB 0.464 41.236 40.800 -0.047 0.000 1.191 118 D HN 0.511 nan 8.370 nan 0.000 0.445 131 I N 2.418 122.982 120.570 -0.010 0.000 2.339 131 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 131 I C -0.472 175.636 176.117 -0.014 0.000 0.994 131 I CA -0.735 60.557 61.300 -0.012 0.000 1.191 131 I CB 2.183 40.177 38.000 -0.011 0.000 1.343 131 I HN 0.292 nan 8.210 nan 0.000 0.458 132 T N 6.035 120.580 114.554 -0.016 0.000 2.895 132 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 132 T C -0.589 174.098 174.700 -0.022 0.000 1.014 132 T CA -0.559 61.529 62.100 -0.019 0.000 1.037 132 T CB 1.420 70.276 68.868 -0.020 0.000 1.006 132 T HN 0.504 nan 8.240 nan 0.000 0.468 133 Q N 0.915 120.700 119.800 -0.024 0.000 2.394 133 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 133 Q C -0.957 175.023 176.000 -0.033 0.000 1.089 133 Q CA -0.846 54.941 55.803 -0.027 0.000 0.812 133 Q CB 2.392 31.116 28.738 -0.024 0.000 1.353 133 Q HN 0.536 nan 8.270 nan 0.000 0.438 134 S N -0.197 115.480 115.700 -0.037 0.000 2.537 134 S HA 0.459 4.929 4.470 -0.000 0.000 0.301 134 S C 0.290 174.863 174.600 -0.044 0.000 1.092 134 S CA -0.308 57.865 58.200 -0.046 0.000 1.048 134 S CB 1.064 64.230 63.200 -0.056 0.000 1.053 134 S HN 0.727 nan 8.310 nan 0.000 0.501 135 T N 1.374 115.899 114.554 -0.048 0.000 3.040 135 T HA 0.408 4.758 4.350 -0.000 0.000 0.266 135 T C 0.448 175.116 174.700 -0.052 0.000 1.005 135 T CA -0.133 61.939 62.100 -0.046 0.000 0.906 135 T CB -0.418 68.422 68.868 -0.047 0.000 1.082 135 T HN 0.508 nan 8.240 nan 0.000 0.531 136 I N 2.771 123.303 120.570 -0.063 0.000 2.474 136 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 136 I C 0.349 176.421 176.117 -0.075 0.000 1.048 136 I CA -0.592 60.664 61.300 -0.072 0.000 1.383 136 I CB 1.169 39.114 38.000 -0.091 0.000 1.412 136 I HN 0.098 nan 8.210 nan 0.000 0.531 137 S N 5.410 121.072 115.700 -0.064 0.000 2.579 137 S HA 0.153 4.623 4.470 -0.000 0.000 0.275 137 S C 1.287 175.813 174.600 -0.124 0.000 1.345 137 S CA -0.534 57.632 58.200 -0.056 0.000 1.031 137 S CB 0.947 64.140 63.200 -0.011 0.000 0.892 137 S HN 0.544 nan 8.310 nan 0.000 0.529 138 R N 0.620 121.023 120.500 -0.161 0.000 2.096 138 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 138 R C -0.346 175.545 176.300 -0.681 0.000 1.139 138 R CA 1.436 57.279 56.100 -0.428 0.000 0.952 138 R CB -0.148 29.895 30.300 -0.429 0.000 0.854 138 R HN 0.523 nan 8.270 nan 0.000 0.436 139 F N -1.088 118.844 119.950 -0.029 0.000 2.434 139 F HA 0.398 4.925 4.527 -0.000 0.000 0.367 139 F C 0.584 176.360 175.800 -0.039 0.000 1.093 139 F CA -0.668 57.315 58.000 -0.028 0.000 1.085 139 F CB 1.551 40.536 39.000 -0.024 0.000 1.322 139 F HN -0.058 nan 8.300 nan 0.000 0.452 140 A N 1.354 124.212 122.820 0.064 0.000 1.911 140 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 140 A C 0.768 178.379 177.584 0.045 0.000 1.189 140 A CA 1.062 53.115 52.037 0.028 0.000 0.639 140 A CB -0.112 18.880 19.000 -0.014 0.000 0.839 140 A HN 0.798 nan 8.150 nan 0.000 0.449 141 C N -3.063 116.278 119.300 0.069 0.000 3.321 141 C HA 0.808 5.268 4.460 -0.000 0.000 0.329 141 C C -1.025 174.039 174.990 0.124 0.000 1.394 141 C CA -1.370 57.700 59.018 0.086 0.000 1.291 141 C CB 0.875 28.668 27.740 0.088 0.000 1.606 141 C HN 0.440 nan 8.230 nan 0.000 0.463 142 R N 1.137 121.729 120.500 0.154 0.000 2.599 142 R HA 0.777 5.117 4.340 -0.000 0.000 0.295 142 R C -1.039 175.413 176.300 0.252 0.000 0.963 142 R CA -0.581 55.639 56.100 0.200 0.000 0.883 142 R CB 1.602 31.991 30.300 0.148 0.000 1.171 142 R HN 0.648 nan 8.270 nan 0.000 0.450 143 I N 3.481 124.209 120.570 0.265 0.000 2.339 143 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 143 I C -0.260 176.023 176.117 0.276 0.000 0.994 143 I CA -0.851 60.571 61.300 0.204 0.000 1.191 143 I CB 1.556 39.634 38.000 0.131 0.000 1.343 143 I HN 0.302 nan 8.210 nan 0.000 0.458 144 V N 5.874 125.919 119.914 0.218 0.000 2.409 144 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 144 V C -0.311 175.817 176.094 0.057 0.000 1.020 144 V CA -0.398 62.002 62.300 0.167 0.000 0.848 144 V CB 1.884 33.823 31.823 0.193 0.000 0.990 144 V HN 0.821 nan 8.190 nan 0.000 0.430 145 C N 3.235 122.505 119.300 -0.049 0.000 2.379 145 C HA 0.459 4.918 4.460 -0.000 0.000 0.323 145 C C -0.064 174.794 174.990 -0.220 0.000 1.262 145 C CA -1.135 57.702 59.018 -0.303 0.000 1.581 145 C CB 0.994 28.136 27.740 -0.997 0.000 2.221 145 C HN 0.803 nan 8.230 nan 0.000 0.497 146 D N 1.468 121.826 120.400 -0.070 0.000 2.493 146 D HA 0.041 4.681 4.640 -0.000 0.000 0.240 146 D C 1.121 177.567 176.300 0.244 0.000 1.142 146 D CA 0.373 54.406 54.000 0.056 0.000 0.872 146 D CB 0.668 41.499 40.800 0.052 0.000 1.173 146 D HN 0.479 nan 8.370 nan 0.000 0.467 147 R N 1.413 122.076 120.500 0.271 0.000 2.307 147 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 147 R C 0.103 176.695 176.300 0.487 0.000 1.000 147 R CA 0.331 56.707 56.100 0.461 0.000 1.023 147 R CB 0.182 30.656 30.300 0.290 0.000 0.908 147 R HN 0.391 nan 8.270 nan 0.000 0.473 148 N N 0.584 119.406 118.700 0.203 0.000 2.328 148 N HA 0.058 4.798 4.740 -0.000 0.000 0.299 148 N C -0.887 174.228 175.510 -0.658 0.000 1.179 148 N CA -0.675 52.320 53.050 -0.093 0.000 0.793 148 N CB 1.615 40.080 38.487 -0.037 0.000 1.366 148 N HN -0.092 nan 8.380 nan 0.000 0.493 149 E N 1.488 121.147 120.200 -0.901 0.000 2.442 149 E HA 0.024 4.374 4.350 -0.000 0.000 0.262 149 E C -1.536 174.826 176.600 -0.396 0.000 1.004 149 E CA -0.683 55.173 56.400 -0.906 0.000 0.928 149 E CB 0.524 29.976 29.700 -0.413 0.000 0.937 149 E HN 0.332 nan 8.360 nan 0.000 0.446 150 P HA 0.052 nan 4.420 nan 0.000 0.256 150 P C -0.986 176.310 177.300 -0.007 0.000 1.384 150 P CA -0.163 62.835 63.100 -0.169 0.000 0.879 150 P CB -0.228 31.462 31.700 -0.017 0.000 1.403 151 Y N -2.145 118.233 120.300 0.131 0.000 3.234 151 Y HA -0.208 4.342 4.550 -0.000 0.000 0.207 151 Y C 0.397 176.369 175.900 0.119 0.000 1.316 151 Y CA 0.214 58.423 58.100 0.181 0.000 1.309 151 Y CB -3.109 35.570 38.460 0.365 0.000 1.408 151 Y HN -0.049 nan 8.280 nan 0.000 0.544 152 T N 0.819 115.460 114.554 0.144 0.000 2.933 152 T HA 0.398 4.748 4.350 -0.000 0.000 0.306 152 T C 0.688 175.415 174.700 0.046 0.000 1.045 152 T CA 0.429 62.586 62.100 0.095 0.000 1.143 152 T CB 0.836 69.728 68.868 0.040 0.000 1.003 152 T HN 0.600 nan 8.240 nan 0.000 0.540 153 A N 4.227 127.056 122.820 0.015 0.000 2.337 153 A HA 0.774 5.094 4.320 -0.000 0.000 0.329 153 A C 0.072 177.548 177.584 -0.180 0.000 1.146 153 A CA -0.843 51.112 52.037 -0.135 0.000 0.800 153 A CB 0.985 19.787 19.000 -0.330 0.000 1.220 153 A HN 0.836 nan 8.150 nan 0.000 0.472 154 R N 0.675 121.094 120.500 -0.135 0.000 2.771 154 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 154 R C -1.397 174.827 176.300 -0.126 0.000 0.987 154 R CA -0.576 55.438 56.100 -0.143 0.000 0.908 154 R CB 2.482 32.737 30.300 -0.075 0.000 1.213 154 R HN 0.738 nan 8.270 nan 0.000 0.468 155 I N 1.607 122.021 120.570 -0.260 0.000 2.493 155 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 155 I C -1.490 174.417 176.117 -0.349 0.000 0.998 155 I CA -0.641 60.570 61.300 -0.149 0.000 1.137 155 I CB 0.999 38.937 38.000 -0.103 0.000 1.310 155 I HN 0.436 nan 8.210 nan 0.000 0.445 156 F N 5.533 125.492 119.950 0.014 0.000 2.556 156 F HA 0.661 5.188 4.527 0.000 0.000 0.314 156 F C 0.389 176.187 175.800 -0.002 0.000 1.106 156 F CA -0.638 57.372 58.000 0.016 0.000 0.911 156 F CB 1.804 40.805 39.000 0.002 0.000 1.190 156 F HN 0.456 nan 8.300 nan 0.000 0.448 157 A N 2.421 125.337 122.820 0.159 0.000 2.407 157 A HA 0.706 5.026 4.320 -0.000 0.000 0.248 157 A C 0.306 177.902 177.584 0.019 0.000 1.082 157 A CA 0.305 52.391 52.037 0.081 0.000 0.785 157 A CB -0.242 18.800 19.000 0.069 0.000 1.020 157 A HN 2.155 nan 8.150 nan 0.000 0.489 158 A N 0.158 122.972 122.820 -0.010 0.000 2.441 158 A HA 0.428 4.748 4.320 -0.000 0.000 0.686 158 A C 0.385 177.900 177.584 -0.116 0.000 0.143 158 A CA 0.246 52.239 52.037 -0.072 0.000 0.029 158 A CB -1.417 17.482 19.000 -0.167 0.000 3.973 158 A HN 2.822 nan 8.150 nan 0.000 0.548 159 G N -0.573 108.176 108.800 -0.084 0.000 2.563 159 G HA2 0.765 4.725 3.960 -0.000 0.000 0.302 159 G HA3 0.765 4.725 3.960 -0.000 0.000 0.302 159 G C -0.618 174.123 174.900 -0.265 0.000 1.301 159 G CA -0.742 44.296 45.100 -0.103 0.000 0.965 159 G HN 1.109 nan 8.290 nan 0.000 0.480 160 F N 1.500 121.374 119.950 -0.126 0.000 2.495 160 F HA 0.219 4.747 4.527 0.000 0.000 0.365 160 F C 1.247 176.677 175.800 -0.617 0.000 1.090 160 F CA -0.385 57.456 58.000 -0.264 0.000 1.235 160 F CB 0.982 39.927 39.000 -0.092 0.000 1.119 160 F HN 0.576 nan 8.300 nan 0.000 0.562 161 D N 0.333 120.334 120.400 -0.664 0.000 2.453 161 D HA 0.061 4.701 4.640 -0.000 0.000 0.282 161 D C 1.224 177.221 176.300 -0.505 0.000 1.222 161 D CA -0.082 53.183 54.000 -1.225 0.000 1.079 161 D CB -0.251 40.000 40.800 -0.914 0.000 1.128 161 D HN 0.373 nan 8.370 nan 0.000 0.568 162 S N -1.504 114.017 115.700 -0.298 0.000 2.474 162 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 162 S C 1.498 176.015 174.600 -0.139 0.000 0.997 162 S CA 0.512 58.636 58.200 -0.126 0.000 0.949 162 S CB -0.579 62.608 63.200 -0.021 0.000 0.766 162 S HN 0.361 nan 8.310 nan 0.000 0.517 163 S N 1.576 117.182 115.700 -0.157 0.000 2.631 163 S HA 0.243 4.713 4.470 -0.000 0.000 0.217 163 S C 0.194 174.679 174.600 -0.191 0.000 0.958 163 S CA -0.271 57.845 58.200 -0.141 0.000 0.920 163 S CB -0.344 62.793 63.200 -0.105 0.000 0.776 163 S HN 0.618 nan 8.310 nan 0.000 0.517 164 K N 0.765 121.013 120.400 -0.253 0.000 3.129 164 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 164 K C -0.508 176.009 176.600 -0.138 0.000 1.123 164 K CA 0.451 56.495 56.287 -0.405 0.000 0.800 164 K CB -1.868 30.128 32.500 -0.839 0.000 1.238 164 K HN 0.479 nan 8.250 nan 0.000 0.492 165 N N 0.419 119.127 118.700 0.013 0.000 2.240 165 N HA 0.577 5.317 4.740 -0.000 0.000 0.302 165 N C -1.111 174.424 175.510 0.043 0.000 1.106 165 N CA -0.823 52.291 53.050 0.106 0.000 0.778 165 N CB 1.255 39.749 38.487 0.012 0.000 1.431 165 N HN 0.153 nan 8.380 nan 0.000 0.479 166 I N 2.650 123.205 120.570 -0.024 0.000 2.362 166 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 166 I C -1.021 175.033 176.117 -0.104 0.000 0.994 166 I CA -0.866 60.321 61.300 -0.189 0.000 1.158 166 I CB 1.094 38.821 38.000 -0.455 0.000 1.315 166 I HN 0.496 nan 8.210 nan 0.000 0.451 167 F N 8.131 127.972 119.950 -0.181 0.000 2.385 167 F HA 0.546 5.072 4.527 -0.000 0.000 0.360 167 F C -1.038 174.668 175.800 -0.157 0.000 1.122 167 F CA -0.550 57.360 58.000 -0.149 0.000 1.090 167 F CB 0.682 39.630 39.000 -0.087 0.000 1.150 167 F HN 0.215 nan 8.300 nan 0.000 0.472 168 L N 7.303 128.037 121.223 -0.814 0.000 2.277 168 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 168 L C 0.775 177.054 176.870 -0.984 0.000 1.028 168 L CA -0.704 53.704 54.840 -0.721 0.000 0.835 168 L CB 0.929 42.694 42.059 -0.490 0.000 1.215 168 L HN 0.798 nan 8.230 nan 0.000 0.425 169 G N 1.304 109.530 108.800 -0.956 0.000 2.621 169 G HA2 0.130 4.090 3.960 -0.000 0.000 0.271 169 G HA3 0.130 4.090 3.960 -0.000 0.000 0.271 169 G C 0.550 175.321 174.900 -0.215 0.000 1.236 169 G CA -0.343 44.393 45.100 -0.606 0.000 0.958 169 G HN 0.743 nan 8.290 nan 0.000 0.512 170 E N 0.231 120.393 120.200 -0.064 0.000 2.118 170 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 170 E C 2.886 179.482 176.600 -0.007 0.000 0.992 170 E CA 1.626 58.017 56.400 -0.016 0.000 0.804 170 E CB -0.065 29.650 29.700 0.025 0.000 0.741 170 E HN 0.556 nan 8.360 nan 0.000 0.458 171 K N 1.114 121.513 120.400 -0.002 0.000 2.103 171 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 171 K C 1.194 177.796 176.600 0.004 0.000 1.052 171 K CA 0.939 57.231 56.287 0.008 0.000 0.945 171 K CB -0.727 31.784 32.500 0.018 0.000 0.722 171 K HN 0.219 nan 8.250 nan 0.000 0.443 172 A N 0.839 123.648 122.820 -0.019 0.000 2.565 172 A HA 0.507 4.827 4.320 -0.000 0.000 0.237 172 A C 0.834 178.444 177.584 0.045 0.000 1.053 172 A CA 0.118 52.151 52.037 -0.008 0.000 0.755 172 A CB -0.563 18.397 19.000 -0.067 0.000 0.980 172 A HN 1.222 nan 8.150 nan 0.000 0.506 173 A N 3.189 126.066 122.820 0.096 0.000 2.492 173 A HA 0.502 4.822 4.320 -0.000 0.000 0.254 173 A C 0.494 178.269 177.584 0.319 0.000 1.091 173 A CA 0.319 52.472 52.037 0.195 0.000 0.768 173 A CB -0.188 18.920 19.000 0.180 0.000 1.028 173 A HN 0.938 nan 8.150 nan 0.000 0.498 174 K N 1.712 122.302 120.400 0.317 0.000 2.502 174 K HA 0.725 5.045 4.320 -0.000 0.000 0.257 174 K C -1.181 175.580 176.600 0.269 0.000 0.938 174 K CA -0.749 55.634 56.287 0.161 0.000 0.819 174 K CB 1.706 34.243 32.500 0.062 0.000 1.333 174 K HN 0.977 nan 8.250 nan 0.000 0.434 175 W N -0.061 121.210 121.300 -0.048 0.000 2.989 175 W HA 0.500 5.160 4.660 0.000 0.000 0.344 175 W C -1.722 174.763 176.519 -0.057 0.000 1.233 175 W CA -0.991 56.326 57.345 -0.046 0.000 1.187 175 W CB 0.804 30.246 29.460 -0.030 0.000 1.443 175 W HN 0.157 nan 8.180 nan 0.000 0.573 176 K N 2.714 123.172 120.400 0.096 0.000 2.213 176 K HA 0.226 4.546 4.320 -0.000 0.000 0.270 176 K C 0.043 176.782 176.600 0.231 0.000 1.002 176 K CA -0.545 55.748 56.287 0.010 0.000 0.868 176 K CB 1.257 33.758 32.500 0.003 0.000 1.093 176 K HN 0.708 nan 8.250 nan 0.000 0.454 177 N N 1.912 120.712 118.700 0.167 0.000 2.379 177 N HA 0.195 4.935 4.740 -0.000 0.000 0.260 177 N C -1.969 173.632 175.510 0.151 0.000 1.254 177 N CA -1.427 51.802 53.050 0.299 0.000 0.958 177 N CB 0.587 39.274 38.487 0.333 0.000 1.208 177 N HN -0.005 nan 8.380 nan 0.000 0.532 178 P HA -0.104 nan 4.420 nan 0.000 0.219 178 P C 0.079 177.391 177.300 0.020 0.000 1.146 178 P CA 1.201 64.342 63.100 0.068 0.000 0.808 178 P CB 0.041 31.779 31.700 0.064 0.000 0.779 179 D N -1.702 118.711 120.400 0.021 0.000 2.363 179 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 179 D C 1.589 177.736 176.300 -0.255 0.000 1.020 179 D CA 1.067 55.032 54.000 -0.059 0.000 0.892 179 D CB -0.628 40.199 40.800 0.045 0.000 0.900 179 D HN 0.156 nan 8.370 nan 0.000 0.531 180 G N 0.400 109.092 108.800 -0.180 0.000 2.159 180 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 180 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 180 G C 0.404 175.121 174.900 -0.305 0.000 0.977 180 G CA 0.032 44.990 45.100 -0.236 0.000 0.652 180 G HN 0.390 nan 8.290 nan 0.000 0.531 184 G N -0.095 108.354 108.800 -0.585 0.000 2.660 184 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 184 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 184 G C -1.539 173.381 174.900 0.033 0.000 1.432 184 G CA -0.620 44.296 45.100 -0.307 0.000 0.807 184 G HN 0.407 nan 8.290 nan 0.000 0.485 185 L N 0.959 122.297 121.223 0.191 0.000 2.331 185 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 185 L C 1.270 178.167 176.870 0.045 0.000 1.022 185 L CA -0.980 53.940 54.840 0.133 0.000 0.812 185 L CB 2.090 44.226 42.059 0.129 0.000 1.257 185 L HN 0.807 nan 8.230 nan 0.000 0.435 186 T N -2.639 111.929 114.554 0.022 0.000 2.766 186 T HA 0.054 4.404 4.350 -0.000 0.000 0.295 186 T C 1.191 175.893 174.700 0.005 0.000 1.024 186 T CA -0.324 61.774 62.100 -0.004 0.000 1.018 186 T CB 0.864 69.730 68.868 -0.004 0.000 1.002 186 T HN 0.637 nan 8.240 nan 0.000 0.532 187 T N 1.468 116.022 114.554 0.001 0.000 2.665 187 T HA -0.130 4.219 4.350 -0.000 0.000 0.268 187 T C 1.640 176.339 174.700 -0.002 0.000 1.035 187 T CA 1.725 63.828 62.100 0.004 0.000 1.151 187 T CB -0.341 68.535 68.868 0.013 0.000 0.862 187 T HN 0.653 nan 8.240 nan 0.000 0.438 188 N N -0.100 118.597 118.700 -0.006 0.000 2.294 188 N HA 0.283 5.023 4.740 -0.000 0.000 0.186 188 N C 0.867 176.364 175.510 -0.022 0.000 1.107 188 N CA 0.753 53.792 53.050 -0.019 0.000 0.884 188 N CB 0.929 39.400 38.487 -0.027 0.000 1.030 188 N HN 0.537 nan 8.380 nan 0.000 0.482 189 G N 0.480 109.275 108.800 -0.008 0.000 2.690 189 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 189 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 189 G C -1.121 173.777 174.900 -0.003 0.000 1.277 189 G CA -0.720 44.381 45.100 0.003 0.000 0.799 189 G HN 0.021 nan 8.290 nan 0.000 0.613 190 V N 1.814 121.740 119.914 0.020 0.000 2.487 190 V HA 0.733 4.853 4.120 -0.000 0.000 0.298 190 V C 0.568 176.687 176.094 0.041 0.000 1.028 190 V CA -0.655 61.658 62.300 0.022 0.000 0.860 190 V CB 1.483 33.331 31.823 0.041 0.000 0.991 190 V HN 0.742 nan 8.190 nan 0.000 0.427 191 L N 5.118 126.361 121.223 0.034 0.000 2.333 191 L HA 0.857 5.197 4.340 -0.000 0.000 0.269 191 L C -0.586 176.432 176.870 0.247 0.000 1.010 191 L CA -0.785 54.120 54.840 0.109 0.000 0.818 191 L CB 2.118 44.167 42.059 -0.016 0.000 1.306 191 L HN 0.344 nan 8.230 nan 0.000 0.430 195 P HA 0.263 nan 4.420 nan 0.000 0.267 195 P C 0.370 177.655 177.300 -0.025 0.000 1.201 195 P CA -0.206 62.854 63.100 -0.067 0.000 0.775 195 P CB 0.645 32.310 31.700 -0.057 0.000 0.854 203 S N -1.237 114.458 115.700 -0.009 0.000 2.699 203 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 203 S C 0.981 175.576 174.600 -0.008 0.000 1.062 203 S CA 0.494 58.689 58.200 -0.008 0.000 1.116 203 S CB 0.663 63.859 63.200 -0.006 0.000 0.977 203 S HN 0.182 nan 8.310 nan 0.000 0.498 204 Q N 1.355 121.149 119.800 -0.010 0.000 2.359 204 Q HA 0.605 4.945 4.340 -0.000 0.000 0.275 204 Q C -2.629 173.359 176.000 -0.019 0.000 1.082 204 Q CA -1.738 54.058 55.803 -0.011 0.000 0.849 204 Q CB 1.403 30.136 28.738 -0.008 0.000 1.377 204 Q HN 0.338 nan 8.270 nan 0.000 0.452 205 P HA 0.218 nan 4.420 nan 0.000 0.276 205 P C -0.057 177.208 177.300 -0.058 0.000 1.261 205 P CA -0.344 62.733 63.100 -0.037 0.000 0.800 205 P CB 0.216 31.896 31.700 -0.033 0.000 1.066 206 G N -0.327 108.417 108.800 -0.093 0.000 2.562 206 G HA2 0.382 4.342 3.960 -0.000 0.000 0.233 206 G HA3 0.382 4.342 3.960 -0.000 0.000 0.233 206 G C -0.115 174.679 174.900 -0.177 0.000 1.266 206 G CA -0.265 44.750 45.100 -0.141 0.000 0.852 206 G HN 0.526 nan 8.290 nan 0.000 0.581 207 V N -0.745 119.072 119.914 -0.162 0.000 2.680 207 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 207 V C -0.609 175.406 176.094 -0.131 0.000 1.052 207 V CA -1.956 60.278 62.300 -0.111 0.000 0.908 207 V CB 1.439 33.259 31.823 -0.006 0.000 1.001 207 V HN 0.715 nan 8.190 nan 0.000 0.431 208 W N 2.895 124.190 121.300 -0.008 0.000 2.238 208 W HA 0.658 5.318 4.660 -0.000 0.000 0.321 208 W C 0.624 177.138 176.519 -0.008 0.000 1.293 208 W CA -0.195 57.139 57.345 -0.018 0.000 1.204 208 W CB 0.820 30.273 29.460 -0.011 0.000 1.167 208 W HN 0.453 nan 8.180 nan 0.000 0.553 209 R N 1.768 122.423 120.500 0.257 0.000 2.803 209 R HA 0.303 4.643 4.340 -0.000 0.000 0.276 209 R C -0.925 175.479 176.300 0.173 0.000 0.978 209 R CA -1.402 54.799 56.100 0.169 0.000 0.939 209 R CB 1.665 32.028 30.300 0.105 0.000 1.179 209 R HN 0.548 nan 8.270 nan 0.000 0.472 210 E N 2.036 122.332 120.200 0.160 0.000 2.249 210 E HA 0.281 4.631 4.350 -0.000 0.000 0.280 210 E C -0.417 176.302 176.600 0.198 0.000 1.016 210 E CA -0.580 55.913 56.400 0.155 0.000 0.830 210 E CB 0.807 30.586 29.700 0.132 0.000 1.081 210 E HN 0.240 nan 8.360 nan 0.000 0.395 211 I N 3.586 124.249 120.570 0.155 0.000 2.392 211 I HA 0.119 4.289 4.170 -0.000 0.000 0.295 211 I C 0.769 177.002 176.117 0.193 0.000 0.985 211 I CA -0.391 61.002 61.300 0.154 0.000 1.221 211 I CB 1.004 39.040 38.000 0.061 0.000 1.366 211 I HN 0.564 nan 8.210 nan 0.000 0.467 212 S N 4.809 120.673 115.700 0.275 0.000 2.686 212 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 212 S C 1.310 176.030 174.600 0.200 0.000 1.194 212 S CA -0.324 58.041 58.200 0.274 0.000 0.990 212 S CB 1.452 64.913 63.200 0.436 0.000 1.029 212 S HN 0.518 nan 8.310 nan 0.000 0.560 213 V N -2.330 117.677 119.914 0.155 0.000 2.759 213 V HA -0.021 4.099 4.120 -0.000 0.000 0.256 213 V C 1.646 177.900 176.094 0.266 0.000 1.080 213 V CA 1.140 63.518 62.300 0.129 0.000 1.101 213 V CB -1.681 30.137 31.823 -0.009 0.000 0.698 213 V HN 0.901 nan 8.190 nan 0.000 0.477 214 C N 1.638 121.116 119.300 0.296 0.000 2.693 214 C HA 0.677 5.137 4.460 -0.000 0.000 0.286 214 C C 1.923 177.188 174.990 0.458 0.000 1.277 214 C CA 0.153 59.413 59.018 0.404 0.000 1.705 214 C CB -1.286 26.609 27.740 0.259 0.000 1.879 214 C HN 1.018 nan 8.230 nan 0.000 0.607 215 G N 1.737 110.702 108.800 0.274 0.000 2.147 215 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 215 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 215 G C -0.441 174.437 174.900 -0.037 0.000 1.005 215 G CA 0.157 45.146 45.100 -0.185 0.000 0.713 215 G HN 0.499 nan 8.290 nan 0.000 0.515 216 D N -0.752 119.743 120.400 0.158 0.000 2.348 216 D HA 0.562 5.202 4.640 -0.000 0.000 0.249 216 D C 0.524 176.897 176.300 0.122 0.000 1.110 216 D CA -0.185 53.898 54.000 0.139 0.000 0.967 216 D CB 1.798 42.741 40.800 0.239 0.000 1.139 216 D HN 0.100 nan 8.370 nan 0.000 0.466 217 V N 1.741 121.590 119.914 -0.109 0.000 2.459 217 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 217 V C -0.874 174.992 176.094 -0.379 0.000 1.029 217 V CA -0.567 61.678 62.300 -0.092 0.000 0.874 217 V CB 0.651 32.436 31.823 -0.063 0.000 0.985 217 V HN 0.381 nan 8.190 nan 0.000 0.438 218 Y N 1.272 121.599 120.300 0.045 0.000 2.499 218 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 218 Y C 0.912 176.821 175.900 0.016 0.000 0.987 218 Y CA -0.846 57.261 58.100 0.012 0.000 1.044 218 Y CB 1.988 40.440 38.460 -0.014 0.000 1.245 218 Y HN 0.757 nan 8.280 nan 0.000 0.461 219 T N 0.082 114.714 114.554 0.130 0.000 2.855 219 T HA 0.263 4.613 4.350 -0.000 0.000 0.314 219 T C 0.109 174.871 174.700 0.103 0.000 1.077 219 T CA -0.702 61.455 62.100 0.095 0.000 1.095 219 T CB 0.266 69.169 68.868 0.057 0.000 0.987 219 T HN 0.505 nan 8.240 nan 0.000 0.546 220 L N 2.074 123.349 121.223 0.086 0.000 2.514 220 L HA 0.178 4.518 4.340 -0.000 0.000 0.280 220 L C 1.558 178.447 176.870 0.032 0.000 1.223 220 L CA -0.398 54.479 54.840 0.063 0.000 0.864 220 L CB 0.098 42.194 42.059 0.061 0.000 1.118 220 L HN 0.715 nan 8.230 nan 0.000 0.494 221 R N 1.834 122.340 120.500 0.010 0.000 2.801 221 R HA 0.002 4.341 4.340 -0.000 0.000 0.273 221 R C 0.954 177.249 176.300 -0.007 0.000 1.080 221 R CA -0.790 55.304 56.100 -0.010 0.000 1.197 221 R CB 0.450 30.737 30.300 -0.022 0.000 1.109 221 R HN 0.522 nan 8.270 nan 0.000 0.535 222 E N 0.111 120.304 120.200 -0.012 0.000 2.153 222 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 222 E C 0.665 177.258 176.600 -0.011 0.000 0.988 222 E CA 1.275 57.670 56.400 -0.009 0.000 0.811 222 E CB 0.054 29.748 29.700 -0.010 0.000 0.746 222 E HN 0.500 nan 8.360 nan 0.000 0.466 223 T N -0.777 113.767 114.554 -0.017 0.000 2.900 223 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 223 T C -1.014 173.669 174.700 -0.029 0.000 1.142 223 T CA -0.851 61.236 62.100 -0.022 0.000 1.007 223 T CB 1.665 70.522 68.868 -0.019 0.000 1.156 223 T HN -0.149 nan 8.240 nan 0.000 0.490 224 R N 1.994 122.470 120.500 -0.040 0.000 2.570 224 R HA 0.380 4.720 4.340 -0.000 0.000 0.277 224 R C 0.883 177.161 176.300 -0.036 0.000 1.039 224 R CA 1.687 57.758 56.100 -0.049 0.000 1.065 224 R CB -0.280 29.979 30.300 -0.069 0.000 0.964 224 R HN 0.860 nan 8.270 nan 0.000 0.428 225 S N 0.438 116.119 115.700 -0.031 0.000 2.929 225 S HA -0.257 4.213 4.470 -0.000 0.000 0.271 225 S C 0.197 174.787 174.600 -0.016 0.000 1.295 225 S CA 0.845 59.032 58.200 -0.022 0.000 1.277 225 S CB -1.972 61.215 63.200 -0.021 0.000 1.557 225 S HN 0.993 nan 8.310 nan 0.000 0.666 226 A N 1.347 124.156 122.820 -0.019 0.000 2.565 226 A HA 0.267 4.587 4.320 -0.000 0.000 0.237 226 A C 0.844 178.419 177.584 -0.015 0.000 1.053 226 A CA 0.443 52.470 52.037 -0.017 0.000 0.755 226 A CB 0.170 19.158 19.000 -0.020 0.000 0.980 226 A HN 0.320 nan 8.150 nan 0.000 0.506 227 Q N 1.641 121.435 119.800 -0.011 0.000 3.159 227 Q HA 0.106 4.446 4.340 -0.000 0.000 0.280 227 Q C -0.167 175.824 176.000 -0.015 0.000 1.403 227 Q CA 0.552 56.351 55.803 -0.007 0.000 0.957 227 Q CB -0.165 28.572 28.738 -0.001 0.000 1.729 227 Q HN 0.730 nan 8.270 nan 0.000 0.551 228 Q N 0.825 120.608 119.800 -0.029 0.000 2.468 228 Q HA 0.256 4.596 4.340 -0.000 0.000 0.263 228 Q C -1.641 174.307 176.000 -0.087 0.000 0.979 228 Q CA -0.427 55.346 55.803 -0.051 0.000 0.932 228 Q CB 1.963 30.677 28.738 -0.041 0.000 1.462 228 Q HN 0.426 nan 8.270 nan 0.000 0.403 229 R N 1.239 121.645 120.500 -0.155 0.000 2.474 229 R HA 0.661 5.001 4.340 -0.000 0.000 0.295 229 R C 0.260 176.433 176.300 -0.212 0.000 0.980 229 R CA 0.255 56.191 56.100 -0.272 0.000 0.934 229 R CB 1.246 31.202 30.300 -0.574 0.000 1.101 229 R HN 0.787 nan 8.270 nan 0.000 0.469 230 G N 2.087 110.799 108.800 -0.147 0.000 2.525 230 G HA2 0.033 3.993 3.960 -0.000 0.000 0.276 230 G HA3 0.033 3.993 3.960 -0.000 0.000 0.276 230 G C -0.542 174.387 174.900 0.050 0.000 1.388 230 G CA -0.357 44.733 45.100 -0.016 0.000 1.050 230 G HN 0.577 nan 8.290 nan 0.000 0.520 234 E N 1.416 121.550 120.200 -0.109 0.000 2.274 234 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 234 E C 1.939 178.505 176.600 -0.057 0.000 0.996 234 E CA 1.237 57.589 56.400 -0.080 0.000 0.840 234 E CB 0.274 29.942 29.700 -0.053 0.000 0.772 234 E HN 0.869 nan 8.360 nan 0.000 0.491 235 S N -0.255 115.414 115.700 -0.052 0.000 2.593 235 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 235 S C 0.397 174.973 174.600 -0.041 0.000 0.966 235 S CA -0.116 58.060 58.200 -0.040 0.000 0.914 235 S CB 0.172 63.353 63.200 -0.032 0.000 0.776 235 S HN 0.051 nan 8.310 nan 0.000 0.523 236 E N 0.824 120.996 120.200 -0.047 0.000 2.299 236 E HA 0.587 4.937 4.350 -0.000 0.000 0.265 236 E C -0.610 175.964 176.600 -0.043 0.000 0.911 236 E CA -0.773 55.604 56.400 -0.038 0.000 0.789 236 E CB 2.119 31.813 29.700 -0.011 0.000 1.246 236 E HN 0.400 nan 8.360 nan 0.000 0.427 237 T N -1.749 112.781 114.554 -0.040 0.000 2.864 237 T HA 0.238 4.588 4.350 -0.000 0.000 0.289 237 T C 0.340 175.022 174.700 -0.029 0.000 1.082 237 T CA -0.923 61.147 62.100 -0.050 0.000 1.009 237 T CB 0.928 69.756 68.868 -0.066 0.000 1.234 237 T HN 0.509 nan 8.240 nan 0.000 0.526 238 N N 0.118 118.766 118.700 -0.087 0.000 2.370 238 N HA 0.050 4.790 4.740 -0.000 0.000 0.198 238 N C 0.057 175.494 175.510 -0.123 0.000 1.156 238 N CA -0.248 52.727 53.050 -0.126 0.000 0.839 238 N CB -0.509 37.781 38.487 -0.328 0.000 0.989 238 N HN 0.420 nan 8.380 nan 0.000 0.468 239 V N 1.810 121.666 119.914 -0.096 0.000 2.529 239 V HA 0.020 4.140 4.120 -0.000 0.000 0.292 239 V C 0.830 176.890 176.094 -0.056 0.000 1.028 239 V CA -0.316 61.927 62.300 -0.096 0.000 1.074 239 V CB 0.454 32.223 31.823 -0.089 0.000 0.958 239 V HN 0.254 nan 8.190 nan 0.000 0.481 240 L N 6.308 127.473 121.223 -0.097 0.000 2.361 240 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 240 L C 0.469 177.389 176.870 0.083 0.000 1.113 240 L CA 0.166 54.963 54.840 -0.071 0.000 0.849 240 L CB 0.521 42.216 42.059 -0.607 0.000 1.155 240 L HN 0.699 nan 8.230 nan 0.000 0.452 241 Q N 1.522 121.443 119.800 0.202 0.000 2.205 241 Q HA 0.187 4.527 4.340 -0.000 0.000 0.249 241 Q C -0.642 175.578 176.000 0.367 0.000 0.948 241 Q CA -0.873 55.058 55.803 0.213 0.000 0.895 241 Q CB 1.452 30.226 28.738 0.059 0.000 1.249 241 Q HN 0.450 nan 8.270 nan 0.000 0.458 242 D N -0.296 120.250 120.400 0.243 0.000 2.533 242 D HA 0.143 4.783 4.640 -0.000 0.000 0.236 242 D C 0.760 177.142 176.300 0.137 0.000 1.137 242 D CA 2.001 56.090 54.000 0.148 0.000 0.867 242 D CB 0.158 40.980 40.800 0.037 0.000 1.170 242 D HN 0.680 nan 8.370 nan 0.000 0.474 243 G N 2.364 111.236 108.800 0.120 0.000 2.159 243 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 243 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 243 G C 0.422 175.397 174.900 0.126 0.000 0.977 243 G CA 0.213 45.371 45.100 0.097 0.000 0.652 243 G HN 0.614 nan 8.290 nan 0.000 0.531 244 S N 0.514 116.349 115.700 0.225 0.000 2.549 244 S HA 0.489 4.958 4.470 -0.000 0.000 0.286 244 S C 0.716 175.379 174.600 0.104 0.000 1.314 244 S CA -0.007 58.282 58.200 0.148 0.000 1.062 244 S CB 0.778 64.110 63.200 0.219 0.000 0.865 244 S HN 0.419 nan 8.310 nan 0.000 0.498 245 L N 3.819 125.034 121.223 -0.014 0.000 2.322 245 L HA 0.568 4.908 4.340 -0.000 0.000 0.279 245 L C -0.455 176.536 176.870 0.200 0.000 1.036 245 L CA -0.513 54.385 54.840 0.097 0.000 0.807 245 L CB 1.002 43.094 42.059 0.055 0.000 1.226 245 L HN 0.531 nan 8.230 nan 0.000 0.433 246 I N 2.104 122.829 120.570 0.259 0.000 2.410 246 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 246 I C -0.572 175.665 176.117 0.200 0.000 1.009 246 I CA -0.395 61.042 61.300 0.227 0.000 1.111 246 I CB 2.016 40.109 38.000 0.156 0.000 1.262 246 I HN 0.493 nan 8.210 nan 0.000 0.443 247 D N 7.585 128.067 120.400 0.137 0.000 2.317 247 D HA 0.273 4.913 4.640 -0.000 0.000 0.234 247 D C 0.081 176.347 176.300 -0.058 0.000 1.112 247 D CA -0.199 53.760 54.000 -0.069 0.000 0.840 247 D CB 1.532 42.053 40.800 -0.466 0.000 1.078 247 D HN 0.509 nan 8.370 nan 0.000 0.486 248 L N 3.512 124.711 121.223 -0.041 0.000 2.791 248 L HA 0.183 4.523 4.340 -0.000 0.000 0.239 248 L C 0.606 177.438 176.870 -0.063 0.000 1.203 248 L CA -0.487 54.331 54.840 -0.038 0.000 1.002 248 L CB -0.033 42.012 42.059 -0.023 0.000 1.295 248 L HN 0.592 nan 8.230 nan 0.000 0.504 249 C N 1.538 120.783 119.300 -0.092 0.000 3.827 249 C HA -0.108 4.352 4.460 -0.000 0.000 0.304 249 C C 1.429 176.374 174.990 -0.076 0.000 1.201 249 C CA 0.502 59.464 59.018 -0.092 0.000 2.253 249 C CB -1.764 25.931 27.740 -0.074 0.000 1.398 249 C HN 1.018 nan 8.230 nan 0.000 0.601 250 G N 0.180 108.934 108.800 -0.075 0.000 2.705 250 G HA2 0.461 4.421 3.960 -0.000 0.000 0.193 250 G HA3 0.461 4.421 3.960 -0.000 0.000 0.193 250 G C -0.057 174.812 174.900 -0.051 0.000 1.015 250 G CA 0.900 45.963 45.100 -0.061 0.000 0.743 250 G HN 2.507 nan 8.290 nan 0.000 0.476 251 A N -0.349 122.442 122.820 -0.048 0.000 2.549 251 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 251 A C -0.586 176.997 177.584 -0.001 0.000 1.061 251 A CA 0.296 52.318 52.037 -0.025 0.000 0.690 251 A CB 1.592 20.569 19.000 -0.038 0.000 1.287 251 A HN 0.730 nan 8.150 nan 0.000 0.402 252 T N 2.216 116.794 114.554 0.040 0.000 2.807 252 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 252 T C -0.415 174.362 174.700 0.129 0.000 0.993 252 T CA -0.209 61.947 62.100 0.094 0.000 0.970 252 T CB 0.642 69.589 68.868 0.132 0.000 0.950 252 T HN 0.472 nan 8.240 nan 0.000 0.441 253 L N 3.053 124.374 121.223 0.164 0.000 2.334 253 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 253 L C -0.682 176.314 176.870 0.210 0.000 1.020 253 L CA -1.296 53.665 54.840 0.203 0.000 0.812 253 L CB 1.550 43.757 42.059 0.245 0.000 1.264 253 L HN 0.429 nan 8.230 nan 0.000 0.439 254 L N 1.883 123.227 121.223 0.203 0.000 2.322 254 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 254 L C -0.995 176.021 176.870 0.243 0.000 1.014 254 L CA -0.036 54.917 54.840 0.188 0.000 0.815 254 L CB 1.702 43.830 42.059 0.115 0.000 1.247 254 L HN 0.594 nan 8.230 nan 0.000 0.421 255 W N 6.908 128.246 121.300 0.063 0.000 2.390 255 W HA 0.494 5.154 4.660 -0.000 0.000 0.312 255 W C -1.073 175.463 176.519 0.029 0.000 1.123 255 W CA -0.775 56.601 57.345 0.051 0.000 1.202 255 W CB 1.325 30.824 29.460 0.065 0.000 1.251 255 W HN 0.521 nan 8.180 nan 0.000 0.511 256 R N 4.132 124.180 120.500 -0.754 0.000 2.476 256 R HA 0.218 4.558 4.340 -0.000 0.000 0.305 256 R C -0.200 175.481 176.300 -1.033 0.000 0.965 256 R CA -0.645 55.062 56.100 -0.655 0.000 0.867 256 R CB 1.870 31.943 30.300 -0.378 0.000 1.176 256 R HN 0.420 nan 8.270 nan 0.000 0.447 257 T N 2.050 116.222 114.554 -0.638 0.000 2.940 257 T HA 0.197 4.547 4.350 -0.000 0.000 0.309 257 T C 0.797 175.316 174.700 -0.301 0.000 1.056 257 T CA 0.151 62.036 62.100 -0.359 0.000 1.137 257 T CB 0.858 69.720 68.868 -0.010 0.000 0.976 257 T HN 0.625 nan 8.240 nan 0.000 0.547 258 A N 0.000 122.675 122.820 -0.242 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 51.913 52.037 -0.206 0.000 0.836 258 A CB 0.000 18.866 19.000 -0.223 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486