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 2zrt_1_H DATA FIRST_RESID 26 DATA SEQUENCE SFLWNVFQRV DKDRSGVISD TELQQALSNG TWTPFNPVTV RSIISMFDRE DATA SEQUENCE NKAGVNFSEF TGVWKYITDW QNVFRTYDRD NSGMIDKNEL KQALSGFGYR DATA SEQUENCE LSDQFHDILI RKFDRQGRGQ IAFDDFIQGC IVLQRLTDIF RRYDTDQDGW DATA SEQUENCE IQVSYEQYLS MVF 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.704 174.600 0.173 0.000 1.055 26 S CA 0.000 58.266 58.200 0.110 0.000 1.107 26 S CB 0.000 63.243 63.200 0.072 0.000 0.593 27 F N 3.870 123.843 119.950 0.038 0.000 2.325 27 F HA 0.270 4.796 4.527 -0.001 0.000 0.299 27 F C 1.519 177.314 175.800 -0.008 0.000 1.090 27 F CA 1.212 59.221 58.000 0.015 0.000 1.392 27 F CB -0.302 38.690 39.000 -0.015 0.000 1.053 27 F HN 0.161 nan 8.300 nan 0.000 0.521 28 L N -0.785 120.355 121.223 -0.138 0.000 2.376 28 L HA -0.176 4.163 4.340 -0.001 0.000 0.219 28 L C 2.378 179.318 176.870 0.116 0.000 1.133 28 L CA 0.496 55.194 54.840 -0.238 0.000 0.816 28 L CB -0.930 41.033 42.059 -0.160 0.000 0.933 28 L HN 0.447 nan 8.230 nan 0.000 0.449 29 W N 2.118 123.367 121.300 -0.085 0.000 2.388 29 W HA -0.163 4.496 4.660 -0.001 0.000 0.294 29 W C 1.744 178.146 176.519 -0.194 0.000 1.212 29 W CA 1.588 58.742 57.345 -0.317 0.000 1.271 29 W CB -0.189 29.010 29.460 -0.435 0.000 1.126 29 W HN 0.279 nan 8.180 nan 0.000 0.535 30 N N -0.001 118.663 118.700 -0.061 0.000 2.244 30 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 30 N C 1.678 177.027 175.510 -0.268 0.000 1.016 30 N CA 1.918 54.879 53.050 -0.147 0.000 0.866 30 N CB -0.349 38.066 38.487 -0.120 0.000 0.980 30 N HN -0.139 nan 8.380 nan 0.000 0.430 31 V N 0.494 120.197 119.914 -0.352 0.000 2.427 31 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 31 V C 1.743 177.644 176.094 -0.322 0.000 1.051 31 V CA 1.290 63.428 62.300 -0.270 0.000 1.048 31 V CB -0.710 30.960 31.823 -0.256 0.000 0.666 31 V HN 0.310 nan 8.190 nan 0.000 0.456 32 F N 1.131 120.748 119.950 -0.555 0.000 2.186 32 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 32 F C 2.473 177.862 175.800 -0.686 0.000 1.090 32 F CA 1.573 59.089 58.000 -0.807 0.000 1.307 32 F CB -0.165 38.428 39.000 -0.679 0.000 1.019 32 F HN 0.077 nan 8.300 nan 0.000 0.489 33 Q N 0.492 119.920 119.800 -0.621 0.000 2.297 33 Q HA -0.079 4.260 4.340 -0.001 0.000 0.204 33 Q C 2.219 177.963 176.000 -0.427 0.000 0.962 33 Q CA 1.047 56.514 55.803 -0.559 0.000 0.879 33 Q CB -0.270 28.273 28.738 -0.325 0.000 0.947 33 Q HN 0.522 nan 8.270 nan 0.000 0.462 34 R N -0.309 119.976 120.500 -0.359 0.000 2.057 34 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 34 R C 2.418 178.557 176.300 -0.269 0.000 1.136 34 R CA 1.183 57.136 56.100 -0.246 0.000 0.952 34 R CB -0.226 29.977 30.300 -0.161 0.000 0.848 34 R HN 0.014 nan 8.270 nan 0.000 0.430 35 V N 0.947 120.652 119.914 -0.348 0.000 2.323 35 V HA -0.135 3.985 4.120 -0.001 0.000 0.244 35 V C 0.607 176.489 176.094 -0.354 0.000 1.041 35 V CA 1.168 63.295 62.300 -0.287 0.000 1.025 35 V CB -0.419 31.267 31.823 -0.228 0.000 0.656 35 V HN 0.236 nan 8.190 nan 0.000 0.451 36 D N 0.221 120.266 120.400 -0.591 0.000 2.367 36 D HA 0.088 4.727 4.640 -0.001 0.000 0.255 36 D C 1.138 177.196 176.300 -0.404 0.000 1.300 36 D CA 0.257 53.916 54.000 -0.568 0.000 0.959 36 D CB 0.495 40.699 40.800 -0.993 0.000 1.064 36 D HN 0.283 nan 8.370 nan 0.000 0.509 37 K N 1.844 122.091 120.400 -0.256 0.000 2.243 37 K HA -0.052 4.267 4.320 -0.001 0.000 0.201 37 K C 1.180 177.691 176.600 -0.149 0.000 1.051 37 K CA 0.429 56.608 56.287 -0.181 0.000 0.970 37 K CB 0.280 32.704 32.500 -0.128 0.000 0.755 37 K HN 0.256 nan 8.250 nan 0.000 0.465 38 D N 1.008 121.322 120.400 -0.143 0.000 2.312 38 D HA -0.061 4.578 4.640 -0.001 0.000 0.211 38 D C 0.020 176.260 176.300 -0.100 0.000 0.964 38 D CA 0.454 54.393 54.000 -0.101 0.000 0.877 38 D CB 0.183 40.934 40.800 -0.081 0.000 0.924 38 D HN 0.025 nan 8.370 nan 0.000 0.515 39 R N -1.279 119.131 120.500 -0.149 0.000 3.875 39 R HA -0.188 4.151 4.340 -0.001 0.000 0.321 39 R C 1.198 177.466 176.300 -0.055 0.000 1.196 39 R CA 0.804 56.830 56.100 -0.123 0.000 0.868 39 R CB -2.475 27.777 30.300 -0.079 0.000 1.333 39 R HN 0.059 nan 8.270 nan 0.000 0.522 40 S N -1.012 114.656 115.700 -0.054 0.000 2.501 40 S HA 0.180 4.649 4.470 -0.001 0.000 0.220 40 S C 1.537 176.165 174.600 0.047 0.000 0.997 40 S CA 1.155 59.353 58.200 -0.004 0.000 0.919 40 S CB 0.371 63.563 63.200 -0.013 0.000 0.778 40 S HN 0.843 nan 8.310 nan 0.000 0.523 41 G N 0.183 109.026 108.800 0.070 0.000 2.157 41 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.248 41 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.248 41 G C -0.003 175.019 174.900 0.204 0.000 0.979 41 G CA 0.201 45.466 45.100 0.275 0.000 0.650 41 G HN 0.636 nan 8.290 nan 0.000 0.529 42 V N 1.810 121.771 119.914 0.077 0.000 2.275 42 V HA 0.533 4.653 4.120 -0.001 0.000 0.272 42 V C 0.340 176.449 176.094 0.026 0.000 1.028 42 V CA -0.791 61.549 62.300 0.067 0.000 0.810 42 V CB 0.915 32.762 31.823 0.041 0.000 1.043 42 V HN 0.327 nan 8.190 nan 0.000 0.453 43 I N 4.483 125.093 120.570 0.067 0.000 2.352 43 I HA 0.425 4.594 4.170 -0.001 0.000 0.290 43 I C 0.975 177.132 176.117 0.066 0.000 1.036 43 I CA 0.760 62.089 61.300 0.049 0.000 1.336 43 I CB 1.064 39.154 38.000 0.149 0.000 1.407 43 I HN 0.692 nan 8.210 nan 0.000 0.497 44 S N 3.180 118.895 115.700 0.026 0.000 2.721 44 S HA 0.446 4.916 4.470 -0.001 0.000 0.296 44 S C 0.577 175.180 174.600 0.005 0.000 1.093 44 S CA -0.617 57.593 58.200 0.017 0.000 0.959 44 S CB 0.812 64.015 63.200 0.005 0.000 1.301 44 S HN 0.556 nan 8.310 nan 0.000 0.550 45 D N 0.991 121.388 120.400 -0.004 0.000 2.103 45 D HA -0.018 4.622 4.640 -0.001 0.000 0.199 45 D C 1.894 178.184 176.300 -0.016 0.000 0.978 45 D CA 1.676 55.668 54.000 -0.014 0.000 0.829 45 D CB -1.144 39.653 40.800 -0.006 0.000 0.981 45 D HN 0.602 nan 8.370 nan 0.000 0.464 46 T N -0.148 114.400 114.554 -0.010 0.000 2.995 46 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 46 T C 1.661 176.347 174.700 -0.023 0.000 1.091 46 T CA 1.204 63.298 62.100 -0.011 0.000 1.128 46 T CB 0.095 68.958 68.868 -0.008 0.000 0.891 46 T HN -0.062 nan 8.240 nan 0.000 0.492 47 E N -0.062 120.122 120.200 -0.027 0.000 2.190 47 E HA 0.181 4.531 4.350 -0.001 0.000 0.191 47 E C 1.889 178.468 176.600 -0.036 0.000 0.978 47 E CA 0.385 56.761 56.400 -0.041 0.000 0.839 47 E CB -0.267 29.403 29.700 -0.050 0.000 0.787 47 E HN 0.503 nan 8.360 nan 0.000 0.473 48 L N 0.255 121.465 121.223 -0.022 0.000 2.162 48 L HA -0.022 4.318 4.340 -0.001 0.000 0.205 48 L C 2.419 179.227 176.870 -0.103 0.000 1.086 48 L CA 0.944 55.773 54.840 -0.018 0.000 0.778 48 L CB -0.165 41.883 42.059 -0.018 0.000 0.928 48 L HN 0.190 nan 8.230 nan 0.000 0.446 49 Q N -0.494 119.233 119.800 -0.122 0.000 2.217 49 Q HA -0.285 4.055 4.340 -0.001 0.000 0.209 49 Q C 1.873 177.804 176.000 -0.114 0.000 0.988 49 Q CA 1.938 57.645 55.803 -0.160 0.000 0.878 49 Q CB 0.050 28.764 28.738 -0.040 0.000 0.909 49 Q HN 0.619 nan 8.270 nan 0.000 0.424 50 Q N -1.071 118.690 119.800 -0.066 0.000 2.230 50 Q HA -0.037 4.303 4.340 -0.001 0.000 0.202 50 Q C 1.779 177.751 176.000 -0.047 0.000 0.963 50 Q CA 1.111 56.889 55.803 -0.042 0.000 0.866 50 Q CB -0.148 28.569 28.738 -0.036 0.000 0.931 50 Q HN 0.415 nan 8.270 nan 0.000 0.452 51 A N 0.629 123.417 122.820 -0.055 0.000 2.067 51 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 51 A C 1.137 178.699 177.584 -0.036 0.000 1.156 51 A CA 0.314 52.337 52.037 -0.024 0.000 0.683 51 A CB -0.041 18.980 19.000 0.036 0.000 0.808 51 A HN 0.204 nan 8.150 nan 0.000 0.455 52 L N 0.183 121.348 121.223 -0.097 0.000 2.334 52 L HA 0.467 4.807 4.340 -0.001 0.000 0.275 52 L C -0.548 176.344 176.870 0.038 0.000 1.036 52 L CA -0.432 54.368 54.840 -0.068 0.000 0.807 52 L CB 2.043 43.961 42.059 -0.235 0.000 1.231 52 L HN -0.012 nan 8.230 nan 0.000 0.438 53 S N 0.424 116.155 115.700 0.052 0.000 2.647 53 S HA 0.212 4.681 4.470 -0.001 0.000 0.300 53 S C 0.240 174.862 174.600 0.037 0.000 1.129 53 S CA -0.824 57.400 58.200 0.040 0.000 1.029 53 S CB 1.502 64.653 63.200 -0.082 0.000 1.007 53 S HN 0.750 nan 8.310 nan 0.000 0.484 54 N N 1.970 120.773 118.700 0.172 0.000 2.368 54 N HA 0.226 4.966 4.740 -0.001 0.000 0.176 54 N C 1.052 176.583 175.510 0.035 0.000 1.021 54 N CA 0.595 53.752 53.050 0.178 0.000 0.888 54 N CB -0.074 38.560 38.487 0.246 0.000 0.995 54 N HN 0.865 nan 8.380 nan 0.000 0.437 55 G N -0.884 107.912 108.800 -0.006 0.000 2.167 55 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.194 55 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.194 55 G C 0.378 175.348 174.900 0.117 0.000 1.027 55 G CA 0.436 45.533 45.100 -0.006 0.000 0.717 55 G HN 0.654 nan 8.290 nan 0.000 0.501 56 T N -5.104 109.526 114.554 0.126 0.000 3.058 56 T HA 0.302 4.652 4.350 -0.001 0.000 0.278 56 T C 1.139 176.059 174.700 0.366 0.000 0.974 56 T CA 0.665 62.915 62.100 0.250 0.000 0.893 56 T CB -0.191 68.773 68.868 0.161 0.000 1.138 56 T HN 1.287 nan 8.240 nan 0.000 0.529 57 W N 1.910 123.242 121.300 0.053 0.000 2.589 57 W HA -0.260 4.401 4.660 0.001 0.000 0.272 57 W C 0.061 176.606 176.519 0.045 0.000 1.060 57 W CA 1.036 58.408 57.345 0.046 0.000 0.533 57 W CB -2.526 26.956 29.460 0.036 0.000 2.084 57 W HN 0.620 nan 8.180 nan 0.000 1.371 58 T N -2.785 111.887 114.554 0.197 0.000 2.876 58 T HA 0.640 4.990 4.350 -0.001 0.000 0.289 58 T C -1.938 172.823 174.700 0.101 0.000 1.014 58 T CA -2.110 60.072 62.100 0.137 0.000 0.986 58 T CB 2.289 71.225 68.868 0.113 0.000 1.021 58 T HN -0.251 nan 8.240 nan 0.000 0.458 59 P HA -0.018 nan 4.420 nan 0.000 0.261 59 P C -0.312 177.064 177.300 0.126 0.000 1.158 59 P CA -0.099 63.067 63.100 0.109 0.000 0.758 59 P CB 0.068 31.819 31.700 0.085 0.000 0.763 60 F N 2.639 122.601 119.950 0.021 0.000 2.602 60 F HA -0.037 4.490 4.527 -0.001 0.000 0.367 60 F C 1.307 177.106 175.800 -0.001 0.000 1.126 60 F CA -0.061 57.947 58.000 0.014 0.000 1.321 60 F CB 0.224 39.232 39.000 0.013 0.000 1.094 60 F HN 0.272 nan 8.300 nan 0.000 0.594 61 N N 6.563 125.135 118.700 -0.214 0.000 2.434 61 N HA 0.063 4.803 4.740 -0.001 0.000 0.268 61 N C -1.940 173.653 175.510 0.139 0.000 1.256 61 N CA -1.372 51.633 53.050 -0.075 0.000 0.914 61 N CB 0.938 39.292 38.487 -0.221 0.000 1.088 61 N HN 0.229 nan 8.380 nan 0.000 0.478 62 P HA -0.193 nan 4.420 nan 0.000 0.215 62 P C 1.210 178.553 177.300 0.072 0.000 1.157 62 P CA 0.977 64.133 63.100 0.093 0.000 0.874 62 P CB 0.200 31.929 31.700 0.049 0.000 0.790 63 V N -0.561 119.378 119.914 0.041 0.000 2.392 63 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 63 V C 1.982 178.082 176.094 0.009 0.000 1.059 63 V CA 2.489 64.800 62.300 0.018 0.000 1.051 63 V CB -2.092 29.739 31.823 0.014 0.000 0.658 63 V HN 0.187 nan 8.190 nan 0.000 0.455 64 T N -0.381 114.192 114.554 0.032 0.000 3.155 64 T HA -0.012 4.337 4.350 -0.001 0.000 0.264 64 T C 1.548 176.294 174.700 0.077 0.000 1.160 64 T CA 0.948 63.066 62.100 0.031 0.000 1.075 64 T CB 0.066 68.940 68.868 0.009 0.000 0.921 64 T HN 0.380 nan 8.240 nan 0.000 0.533 65 V N 0.504 120.454 119.914 0.060 0.000 2.908 65 V HA 0.111 4.231 4.120 -0.001 0.000 0.240 65 V C 2.287 178.345 176.094 -0.059 0.000 1.117 65 V CA 0.389 62.662 62.300 -0.045 0.000 1.133 65 V CB -0.219 31.568 31.823 -0.060 0.000 0.857 65 V HN 0.232 nan 8.190 nan 0.000 0.478 66 R N 0.438 120.922 120.500 -0.027 0.000 2.241 66 R HA -0.068 4.272 4.340 -0.001 0.000 0.224 66 R C 2.438 178.710 176.300 -0.047 0.000 1.101 66 R CA 1.387 57.469 56.100 -0.029 0.000 0.995 66 R CB -0.277 30.016 30.300 -0.011 0.000 0.870 66 R HN 0.460 nan 8.270 nan 0.000 0.463 67 S N 0.004 115.662 115.700 -0.070 0.000 2.441 67 S HA 0.068 4.537 4.470 -0.001 0.000 0.224 67 S C 1.772 176.282 174.600 -0.150 0.000 1.043 67 S CA 0.219 58.362 58.200 -0.095 0.000 0.948 67 S CB 0.199 63.339 63.200 -0.100 0.000 0.810 67 S HN 0.076 nan 8.310 nan 0.000 0.504 68 I N 1.579 122.023 120.570 -0.209 0.000 2.286 68 I HA -0.012 4.158 4.170 -0.001 0.000 0.245 68 I C 1.911 177.922 176.117 -0.176 0.000 1.104 68 I CA 1.108 62.208 61.300 -0.333 0.000 1.397 68 I CB -1.139 36.585 38.000 -0.461 0.000 1.072 68 I HN 0.303 nan 8.210 nan 0.000 0.417 69 I N 0.047 120.548 120.570 -0.115 0.000 2.876 69 I HA -0.091 4.079 4.170 -0.001 0.000 0.264 69 I C 2.532 178.647 176.117 -0.005 0.000 1.204 69 I CA 0.921 62.197 61.300 -0.041 0.000 1.485 69 I CB -0.376 37.602 38.000 -0.037 0.000 1.103 69 I HN 0.031 nan 8.210 nan 0.000 0.446 70 S N -0.540 115.140 115.700 -0.034 0.000 2.527 70 S HA 0.057 4.527 4.470 -0.001 0.000 0.222 70 S C 1.990 176.558 174.600 -0.053 0.000 0.985 70 S CA 0.561 58.743 58.200 -0.029 0.000 0.921 70 S CB -0.072 63.109 63.200 -0.032 0.000 0.772 70 S HN 0.293 nan 8.310 nan 0.000 0.529 71 M N -0.377 119.170 119.600 -0.088 0.000 2.193 71 M HA 0.128 4.607 4.480 -0.001 0.000 0.265 71 M C 0.086 176.214 176.300 -0.287 0.000 1.071 71 M CA 1.206 56.389 55.300 -0.195 0.000 1.140 71 M CB -0.070 32.377 32.600 -0.254 0.000 1.369 71 M HN 0.293 nan 8.290 nan 0.000 0.423 72 F N 0.108 120.017 119.950 -0.068 0.000 2.974 72 F HA 0.128 4.655 4.527 -0.001 0.000 0.292 72 F C 0.011 175.798 175.800 -0.022 0.000 1.209 72 F CA -0.425 57.553 58.000 -0.037 0.000 1.366 72 F CB -0.090 38.880 39.000 -0.051 0.000 1.033 72 F HN -0.080 nan 8.300 nan 0.000 0.516 73 D N 0.353 120.798 120.400 0.075 0.000 2.460 73 D HA 0.203 4.842 4.640 -0.001 0.000 0.268 73 D C 1.365 177.687 176.300 0.037 0.000 1.153 73 D CA -0.071 53.965 54.000 0.060 0.000 0.929 73 D CB 0.445 41.266 40.800 0.036 0.000 1.015 73 D HN -0.026 nan 8.370 nan 0.000 0.502 74 R N 1.287 121.818 120.500 0.051 0.000 2.193 74 R HA -0.031 4.309 4.340 -0.001 0.000 0.213 74 R C 1.329 177.649 176.300 0.033 0.000 1.055 74 R CA 0.704 56.825 56.100 0.037 0.000 0.995 74 R CB 0.284 30.612 30.300 0.047 0.000 0.893 74 R HN 0.613 nan 8.270 nan 0.000 0.459 75 E N -0.414 119.810 120.200 0.040 0.000 2.318 75 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 75 E C -0.176 176.441 176.600 0.029 0.000 0.998 75 E CA 0.022 56.443 56.400 0.035 0.000 0.859 75 E CB -0.266 29.459 29.700 0.042 0.000 0.812 75 E HN 0.005 nan 8.360 nan 0.000 0.492 76 N N 1.604 120.320 118.700 0.027 0.000 2.621 76 N HA -0.180 4.559 4.740 -0.001 0.000 0.269 76 N C -1.037 174.486 175.510 0.021 0.000 1.154 76 N CA 1.094 54.156 53.050 0.020 0.000 0.696 76 N CB -0.827 37.669 38.487 0.015 0.000 0.878 76 N HN 0.513 nan 8.380 nan 0.000 0.550 77 K N 0.486 120.900 120.400 0.024 0.000 3.147 77 K HA 0.593 4.913 4.320 -0.001 0.000 0.190 77 K C 0.477 177.090 176.600 0.022 0.000 1.094 77 K CA -0.104 56.196 56.287 0.023 0.000 1.024 77 K CB 0.043 32.559 32.500 0.027 0.000 0.700 77 K HN 0.690 nan 8.250 nan 0.000 0.424 78 A N -0.320 122.511 122.820 0.018 0.000 2.826 78 A HA -0.131 4.189 4.320 -0.001 0.000 0.274 78 A C 0.579 178.175 177.584 0.020 0.000 1.443 78 A CA 1.199 53.244 52.037 0.014 0.000 0.833 78 A CB -1.888 17.117 19.000 0.010 0.000 1.023 78 A HN 0.967 nan 8.150 nan 0.000 0.600 79 G N -3.090 105.729 108.800 0.032 0.000 2.634 79 G HA2 0.824 4.783 3.960 -0.001 0.000 0.309 79 G HA3 0.824 4.783 3.960 -0.001 0.000 0.309 79 G C -0.545 174.397 174.900 0.070 0.000 1.299 79 G CA 0.531 45.659 45.100 0.047 0.000 0.798 79 G HN 1.847 nan 8.290 nan 0.000 0.490 80 V N -1.781 118.196 119.914 0.105 0.000 3.130 80 V HA 0.868 4.987 4.120 -0.001 0.000 0.310 80 V C -0.422 175.783 176.094 0.185 0.000 1.158 80 V CA -0.808 61.576 62.300 0.139 0.000 1.029 80 V CB 1.500 33.415 31.823 0.153 0.000 1.057 80 V HN 1.233 nan 8.190 nan 0.000 0.436 81 N N -0.081 118.725 118.700 0.175 0.000 2.879 81 N HA 0.477 5.216 4.740 -0.001 0.000 0.329 81 N C 0.507 176.131 175.510 0.190 0.000 1.337 81 N CA -0.387 52.776 53.050 0.187 0.000 0.844 81 N CB 0.368 38.916 38.487 0.101 0.000 1.236 81 N HN 0.656 nan 8.380 nan 0.000 0.601 82 F N -0.098 119.721 119.950 -0.220 0.000 2.084 82 F HA -0.012 4.514 4.527 -0.001 0.000 0.296 82 F C 2.409 178.164 175.800 -0.075 0.000 1.111 82 F CA 1.832 59.594 58.000 -0.397 0.000 1.224 82 F CB -0.752 37.634 39.000 -1.022 0.000 0.991 82 F HN 0.481 nan 8.300 nan 0.000 0.471 83 S N -0.312 115.151 115.700 -0.395 0.000 2.419 83 S HA -0.187 4.282 4.470 -0.001 0.000 0.233 83 S C 1.873 176.342 174.600 -0.218 0.000 1.016 83 S CA 1.575 59.536 58.200 -0.398 0.000 0.974 83 S CB -0.528 62.596 63.200 -0.126 0.000 0.786 83 S HN 0.644 nan 8.310 nan 0.000 0.492 84 E N -0.857 119.295 120.200 -0.081 0.000 2.216 84 E HA -0.008 4.342 4.350 -0.001 0.000 0.192 84 E C 1.460 178.016 176.600 -0.073 0.000 0.988 84 E CA 0.618 57.007 56.400 -0.018 0.000 0.834 84 E CB -0.134 29.616 29.700 0.083 0.000 0.772 84 E HN 0.622 nan 8.360 nan 0.000 0.479 85 F N 1.448 121.304 119.950 -0.157 0.000 2.293 85 F HA -0.145 4.382 4.527 -0.001 0.000 0.297 85 F C 2.572 178.293 175.800 -0.131 0.000 1.089 85 F CA 1.607 59.552 58.000 -0.091 0.000 1.377 85 F CB -0.036 39.004 39.000 0.067 0.000 1.051 85 F HN -0.014 nan 8.300 nan 0.000 0.511 86 T N -2.866 111.602 114.554 -0.143 0.000 2.821 86 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 86 T C 2.285 176.919 174.700 -0.110 0.000 1.046 86 T CA 1.064 63.084 62.100 -0.133 0.000 1.139 86 T CB -1.226 67.451 68.868 -0.318 0.000 0.871 86 T HN 0.258 nan 8.240 nan 0.000 0.454 87 G N 0.735 109.343 108.800 -0.320 0.000 2.421 87 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.217 87 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.217 87 G C 1.572 175.823 174.900 -1.082 0.000 1.143 87 G CA 0.663 45.362 45.100 -0.668 0.000 0.784 87 G HN 0.484 nan 8.290 nan 0.000 0.541 88 V N -0.828 118.597 119.914 -0.815 0.000 2.719 88 V HA -0.024 4.095 4.120 -0.001 0.000 0.252 88 V C 2.100 178.010 176.094 -0.306 0.000 1.065 88 V CA 1.108 63.043 62.300 -0.607 0.000 1.086 88 V CB -0.292 31.189 31.823 -0.570 0.000 0.700 88 V HN 0.609 nan 8.190 nan 0.000 0.467 89 W N 1.315 122.375 121.300 -0.400 0.000 2.407 89 W HA -0.112 4.548 4.660 -0.001 0.000 0.305 89 W C 2.425 178.918 176.519 -0.043 0.000 1.196 89 W CA 1.655 58.879 57.345 -0.202 0.000 1.311 89 W CB 0.058 29.451 29.460 -0.112 0.000 1.135 89 W HN 0.025 nan 8.180 nan 0.000 0.514 90 K N -0.782 119.676 120.400 0.096 0.000 2.211 90 K HA -0.208 4.112 4.320 -0.001 0.000 0.203 90 K C 1.967 178.585 176.600 0.031 0.000 1.050 90 K CA 1.588 57.882 56.287 0.013 0.000 0.945 90 K CB -0.999 31.576 32.500 0.125 0.000 0.732 90 K HN 0.371 nan 8.250 nan 0.000 0.451 91 Y N 0.113 120.382 120.300 -0.052 0.000 2.114 91 Y HA -0.226 4.323 4.550 -0.001 0.000 0.284 91 Y C 1.598 177.584 175.900 0.143 0.000 1.143 91 Y CA 1.604 59.762 58.100 0.097 0.000 1.135 91 Y CB 0.056 38.529 38.460 0.020 0.000 0.980 91 Y HN -0.033 nan 8.280 nan 0.000 0.499 92 I N -0.269 120.456 120.570 0.260 0.000 2.315 92 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 92 I C 2.212 178.356 176.117 0.045 0.000 1.117 92 I CA 1.690 63.108 61.300 0.198 0.000 1.404 92 I CB -1.765 36.255 38.000 0.035 0.000 1.071 92 I HN 0.288 nan 8.210 nan 0.000 0.419 93 T N 0.893 115.304 114.554 -0.238 0.000 2.720 93 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 93 T C 1.438 176.071 174.700 -0.112 0.000 1.037 93 T CA 1.772 63.677 62.100 -0.325 0.000 1.144 93 T CB -0.274 68.197 68.868 -0.662 0.000 0.864 93 T HN 0.285 nan 8.240 nan 0.000 0.444 94 D N -0.455 119.927 120.400 -0.030 0.000 2.194 94 D HA 0.026 4.666 4.640 -0.001 0.000 0.204 94 D C 1.201 177.511 176.300 0.018 0.000 0.964 94 D CA 0.450 54.437 54.000 -0.022 0.000 0.846 94 D CB -0.157 40.619 40.800 -0.040 0.000 0.962 94 D HN 0.494 nan 8.370 nan 0.000 0.490 95 W N 1.128 122.450 121.300 0.036 0.000 3.047 95 W HA 0.157 4.816 4.660 -0.001 0.000 0.250 95 W C 1.823 178.509 176.519 0.278 0.000 1.314 95 W CA 0.145 57.595 57.345 0.176 0.000 1.540 95 W CB 0.167 29.745 29.460 0.196 0.000 1.127 95 W HN 0.012 nan 8.180 nan 0.000 0.679 96 Q N -0.558 119.428 119.800 0.310 0.000 2.396 96 Q HA -0.018 4.322 4.340 -0.001 0.000 0.209 96 Q C 1.563 177.602 176.000 0.066 0.000 0.906 96 Q CA 0.376 56.269 55.803 0.151 0.000 0.927 96 Q CB 0.065 28.780 28.738 -0.038 0.000 1.069 96 Q HN 0.260 nan 8.270 nan 0.000 0.523 97 N N 0.421 119.137 118.700 0.027 0.000 2.135 97 N HA -0.061 4.678 4.740 -0.001 0.000 0.186 97 N C 0.782 176.261 175.510 -0.052 0.000 1.027 97 N CA 0.557 53.584 53.050 -0.039 0.000 0.849 97 N CB -0.094 38.348 38.487 -0.075 0.000 1.002 97 N HN -0.026 nan 8.380 nan 0.000 0.425 98 V N 1.732 121.644 119.914 -0.004 0.000 2.963 98 V HA -0.059 4.060 4.120 -0.001 0.000 0.306 98 V C 1.090 177.316 176.094 0.220 0.000 1.077 98 V CA 0.173 62.525 62.300 0.086 0.000 1.124 98 V CB 0.002 31.885 31.823 0.100 0.000 0.987 98 V HN 0.465 nan 8.190 nan 0.000 0.487 99 F N 0.648 120.568 119.950 -0.049 0.000 2.778 99 F HA -0.309 4.217 4.527 -0.001 0.000 0.399 99 F C 1.696 177.406 175.800 -0.150 0.000 0.604 99 F CA 2.176 60.007 58.000 -0.281 0.000 1.106 99 F CB -0.401 38.437 39.000 -0.270 0.000 1.643 99 F HN 0.569 nan 8.300 nan 0.000 0.290 100 R N -0.404 120.127 120.500 0.052 0.000 2.167 100 R HA 0.078 4.417 4.340 -0.001 0.000 0.201 100 R C 1.707 177.887 176.300 -0.200 0.000 1.024 100 R CA 1.257 57.326 56.100 -0.051 0.000 1.053 100 R CB -0.171 30.120 30.300 -0.015 0.000 0.987 100 R HN 0.354 nan 8.270 nan 0.000 0.493 101 T N 0.049 114.386 114.554 -0.362 0.000 2.977 101 T HA -0.105 4.244 4.350 -0.001 0.000 0.271 101 T C 0.261 174.518 174.700 -0.739 0.000 1.105 101 T CA 1.087 62.823 62.100 -0.607 0.000 1.116 101 T CB -0.121 68.236 68.868 -0.851 0.000 0.878 101 T HN 0.365 nan 8.240 nan 0.000 0.509 102 Y N -0.057 120.166 120.300 -0.128 0.000 2.716 102 Y HA 0.410 4.959 4.550 -0.001 0.000 0.260 102 Y C 0.189 175.937 175.900 -0.254 0.000 1.141 102 Y CA -1.359 56.642 58.100 -0.164 0.000 1.168 102 Y CB 0.226 38.595 38.460 -0.152 0.000 1.189 102 Y HN -0.032 nan 8.280 nan 0.000 0.549 103 D N 1.255 121.551 120.400 -0.173 0.000 2.522 103 D HA 0.156 4.795 4.640 -0.001 0.000 0.218 103 D C 1.281 177.515 176.300 -0.110 0.000 1.149 103 D CA 0.090 53.973 54.000 -0.196 0.000 0.981 103 D CB 0.461 41.160 40.800 -0.168 0.000 1.041 103 D HN 0.073 nan 8.370 nan 0.000 0.518 104 R N 1.387 121.834 120.500 -0.088 0.000 2.066 104 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 104 R C 0.454 176.727 176.300 -0.044 0.000 1.131 104 R CA 1.202 57.270 56.100 -0.054 0.000 0.955 104 R CB -0.109 30.167 30.300 -0.040 0.000 0.851 104 R HN 0.448 nan 8.270 nan 0.000 0.432 105 D N -0.637 119.735 120.400 -0.046 0.000 2.342 105 D HA 0.075 4.715 4.640 -0.001 0.000 0.221 105 D C 0.150 176.438 176.300 -0.021 0.000 1.101 105 D CA -0.255 53.729 54.000 -0.028 0.000 0.837 105 D CB -0.015 40.773 40.800 -0.020 0.000 0.938 105 D HN 0.033 nan 8.370 nan 0.000 0.508 106 N N -0.251 118.429 118.700 -0.032 0.000 2.895 106 N HA -0.265 4.475 4.740 -0.001 0.000 0.237 106 N C 1.015 176.532 175.510 0.013 0.000 0.934 106 N CA 1.501 54.541 53.050 -0.016 0.000 0.984 106 N CB -1.502 36.979 38.487 -0.010 0.000 1.089 106 N HN 0.487 nan 8.380 nan 0.000 0.604 107 S N -0.429 115.283 115.700 0.020 0.000 2.515 107 S HA 0.254 4.724 4.470 -0.001 0.000 0.231 107 S C 1.371 176.030 174.600 0.098 0.000 0.987 107 S CA 1.244 59.477 58.200 0.055 0.000 0.936 107 S CB 0.175 63.406 63.200 0.052 0.000 0.766 107 S HN 1.073 nan 8.310 nan 0.000 0.528 108 G N 1.126 109.987 108.800 0.102 0.000 2.255 108 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.239 108 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.239 108 G C -0.257 174.867 174.900 0.374 0.000 1.083 108 G CA 0.223 45.492 45.100 0.281 0.000 0.826 108 G HN 0.371 nan 8.290 nan 0.000 0.493 109 M N -0.440 119.213 119.600 0.088 0.000 2.631 109 M HA 0.658 5.138 4.480 -0.001 0.000 0.288 109 M C -0.630 175.571 176.300 -0.166 0.000 1.260 109 M CA -1.055 54.304 55.300 0.098 0.000 0.842 109 M CB 1.997 34.658 32.600 0.103 0.000 1.743 109 M HN 0.015 nan 8.290 nan 0.000 0.461 110 I N 2.143 122.674 120.570 -0.065 0.000 2.468 110 I HA 0.259 4.429 4.170 -0.001 0.000 0.285 110 I C -0.520 175.599 176.117 0.003 0.000 1.039 110 I CA -0.555 60.679 61.300 -0.110 0.000 1.074 110 I CB 1.535 39.462 38.000 -0.121 0.000 1.228 110 I HN 0.644 nan 8.210 nan 0.000 0.436 111 D N 5.758 126.145 120.400 -0.021 0.000 2.560 111 D HA 0.231 4.870 4.640 -0.001 0.000 0.277 111 D C 0.842 177.139 176.300 -0.005 0.000 1.194 111 D CA -0.528 53.472 54.000 0.000 0.000 1.092 111 D CB 1.098 41.894 40.800 -0.006 0.000 1.169 111 D HN 0.346 nan 8.370 nan 0.000 0.607 112 K N -0.937 119.461 120.400 -0.003 0.000 2.155 112 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 112 K C 1.551 178.115 176.600 -0.061 0.000 1.052 112 K CA 0.734 57.018 56.287 -0.005 0.000 0.948 112 K CB -0.077 32.433 32.500 0.018 0.000 0.728 112 K HN 0.194 nan 8.250 nan 0.000 0.448 113 N N 1.541 120.209 118.700 -0.055 0.000 2.069 113 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 113 N C 0.570 176.024 175.510 -0.094 0.000 1.031 113 N CA 1.590 54.598 53.050 -0.070 0.000 0.852 113 N CB 0.013 38.473 38.487 -0.045 0.000 1.018 113 N HN 0.420 nan 8.380 nan 0.000 0.423 114 E N -0.314 119.835 120.200 -0.085 0.000 2.349 114 E HA 0.098 4.448 4.350 -0.001 0.000 0.201 114 E C 0.631 177.155 176.600 -0.127 0.000 1.087 114 E CA -0.029 56.315 56.400 -0.092 0.000 1.128 114 E CB 0.085 29.741 29.700 -0.074 0.000 1.188 114 E HN 0.207 nan 8.360 nan 0.000 0.445 115 L N 0.170 121.307 121.223 -0.143 0.000 2.766 115 L HA 0.210 4.550 4.340 -0.001 0.000 0.241 115 L C 1.787 178.491 176.870 -0.276 0.000 1.080 115 L CA 0.628 55.395 54.840 -0.123 0.000 0.909 115 L CB 0.394 42.458 42.059 0.008 0.000 1.277 115 L HN -0.110 nan 8.230 nan 0.000 0.510 116 K N -0.457 119.647 120.400 -0.493 0.000 2.057 116 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 116 K C 1.644 178.058 176.600 -0.309 0.000 1.050 116 K CA 1.179 57.054 56.287 -0.686 0.000 0.935 116 K CB 0.002 32.152 32.500 -0.583 0.000 0.715 116 K HN 0.329 nan 8.250 nan 0.000 0.439 117 Q N -0.258 119.396 119.800 -0.244 0.000 2.331 117 Q HA 0.061 4.401 4.340 -0.001 0.000 0.203 117 Q C 1.854 177.612 176.000 -0.404 0.000 0.944 117 Q CA 0.750 56.449 55.803 -0.173 0.000 0.892 117 Q CB 0.126 28.829 28.738 -0.058 0.000 0.983 117 Q HN 0.259 nan 8.270 nan 0.000 0.482 118 A N 0.257 122.683 122.820 -0.657 0.000 2.167 118 A HA 0.072 4.391 4.320 -0.001 0.000 0.214 118 A C 1.345 178.584 177.584 -0.575 0.000 1.151 118 A CA 0.553 51.840 52.037 -1.250 0.000 0.735 118 A CB 0.028 18.615 19.000 -0.689 0.000 0.802 118 A HN 0.275 nan 8.150 nan 0.000 0.467 119 L N -1.316 119.739 121.223 -0.280 0.000 3.347 119 L HA 0.248 4.588 4.340 -0.001 0.000 0.306 119 L C 1.386 178.332 176.870 0.127 0.000 1.301 119 L CA 0.130 54.915 54.840 -0.092 0.000 0.985 119 L CB 0.688 42.612 42.059 -0.224 0.000 1.400 119 L HN 0.237 nan 8.230 nan 0.000 0.601 120 S N -0.296 115.463 115.700 0.098 0.000 2.499 120 S HA 0.092 4.561 4.470 -0.001 0.000 0.225 120 S C 1.881 176.571 174.600 0.151 0.000 1.050 120 S CA 0.967 59.233 58.200 0.111 0.000 0.928 120 S CB 0.306 63.532 63.200 0.044 0.000 0.803 120 S HN 0.510 nan 8.310 nan 0.000 0.506 121 G N -0.151 108.764 108.800 0.191 0.000 2.464 121 G HA2 0.022 3.982 3.960 -0.001 0.000 0.217 121 G HA3 0.022 3.982 3.960 -0.001 0.000 0.217 121 G C 1.032 176.000 174.900 0.113 0.000 1.138 121 G CA 0.136 45.317 45.100 0.134 0.000 0.793 121 G HN 0.528 nan 8.290 nan 0.000 0.539 122 F N 0.736 120.738 119.950 0.086 0.000 2.234 122 F HA 0.164 4.691 4.527 -0.001 0.000 0.299 122 F C 2.356 178.210 175.800 0.091 0.000 1.087 122 F CA 1.403 59.480 58.000 0.127 0.000 1.340 122 F CB 0.379 39.529 39.000 0.250 0.000 1.031 122 F HN 0.316 nan 8.300 nan 0.000 0.500 123 G N -1.950 107.004 108.800 0.255 0.000 2.205 123 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.180 123 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.180 123 G C -0.228 174.684 174.900 0.020 0.000 1.004 123 G CA -0.699 44.446 45.100 0.075 0.000 0.670 123 G HN 0.194 nan 8.290 nan 0.000 0.496 124 Y N 0.660 121.017 120.300 0.095 0.000 2.496 124 Y HA 0.534 5.084 4.550 -0.001 0.000 0.334 124 Y C 1.225 177.152 175.900 0.046 0.000 1.080 124 Y CA -0.058 58.073 58.100 0.052 0.000 1.355 124 Y CB 0.892 39.380 38.460 0.046 0.000 1.193 124 Y HN 0.084 nan 8.280 nan 0.000 0.523 125 R N 4.313 124.881 120.500 0.113 0.000 3.785 125 R HA 0.366 4.706 4.340 -0.001 0.000 0.255 125 R C -1.537 174.797 176.300 0.056 0.000 1.485 125 R CA -0.040 56.103 56.100 0.071 0.000 1.555 125 R CB -0.743 29.560 30.300 0.006 0.000 1.362 125 R HN 0.649 nan 8.270 nan 0.000 0.702 126 L N 1.074 122.380 121.223 0.138 0.000 2.357 126 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 126 L C 0.719 177.676 176.870 0.145 0.000 1.080 126 L CA -0.774 54.104 54.840 0.063 0.000 0.803 126 L CB 1.558 43.628 42.059 0.018 0.000 1.174 126 L HN 0.439 nan 8.230 nan 0.000 0.443 127 S N -0.480 115.239 115.700 0.033 0.000 2.596 127 S HA -0.010 4.459 4.470 -0.001 0.000 0.260 127 S C 0.711 175.448 174.600 0.229 0.000 1.336 127 S CA -0.566 57.689 58.200 0.092 0.000 0.993 127 S CB 1.106 64.315 63.200 0.016 0.000 0.923 127 S HN 0.752 nan 8.310 nan 0.000 0.567 128 D N 0.185 120.698 120.400 0.189 0.000 2.097 128 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 128 D C 1.321 177.757 176.300 0.227 0.000 0.989 128 D CA 1.404 55.530 54.000 0.209 0.000 0.827 128 D CB -0.056 40.806 40.800 0.103 0.000 0.966 128 D HN 0.721 nan 8.370 nan 0.000 0.456 129 Q N -0.787 119.107 119.800 0.155 0.000 2.228 129 Q HA 0.013 4.353 4.340 -0.001 0.000 0.211 129 Q C 0.652 176.733 176.000 0.135 0.000 0.890 129 Q CA -0.333 55.543 55.803 0.120 0.000 0.953 129 Q CB 0.242 29.028 28.738 0.081 0.000 1.053 129 Q HN 0.263 nan 8.270 nan 0.000 0.471 130 F N -0.886 119.035 119.950 -0.048 0.000 2.656 130 F HA 0.085 4.612 4.527 -0.001 0.000 0.291 130 F C 1.027 176.694 175.800 -0.221 0.000 1.122 130 F CA 0.481 58.385 58.000 -0.160 0.000 1.427 130 F CB 0.429 39.283 39.000 -0.244 0.000 1.125 130 F HN 0.147 nan 8.300 nan 0.000 0.583 131 H N -0.930 118.099 119.070 -0.067 0.000 2.556 131 H HA 0.030 4.585 4.556 -0.001 0.000 0.273 131 H C 1.331 176.579 175.328 -0.133 0.000 1.030 131 H CA 0.838 56.800 56.048 -0.142 0.000 1.156 131 H CB -0.123 29.603 29.762 -0.061 0.000 1.326 131 H HN 0.272 nan 8.280 nan 0.000 0.609 132 D N -0.439 119.918 120.400 -0.072 0.000 2.482 132 D HA -0.017 4.622 4.640 -0.001 0.000 0.251 132 D C 1.794 178.018 176.300 -0.127 0.000 1.073 132 D CA 0.257 54.222 54.000 -0.058 0.000 0.892 132 D CB 0.632 41.425 40.800 -0.012 0.000 1.202 132 D HN 0.179 nan 8.370 nan 0.000 0.496 133 I N 1.508 121.943 120.570 -0.224 0.000 2.546 133 I HA -0.120 4.050 4.170 -0.001 0.000 0.255 133 I C 2.347 178.237 176.117 -0.378 0.000 1.163 133 I CA 0.540 61.680 61.300 -0.266 0.000 1.457 133 I CB -0.854 37.013 38.000 -0.222 0.000 1.092 133 I HN 0.084 nan 8.210 nan 0.000 0.434 134 L N 0.742 121.648 121.223 -0.529 0.000 2.240 134 L HA 0.043 4.382 4.340 -0.001 0.000 0.211 134 L C 2.190 179.023 176.870 -0.061 0.000 1.106 134 L CA 1.521 56.140 54.840 -0.368 0.000 0.793 134 L CB -0.255 41.495 42.059 -0.514 0.000 0.927 134 L HN 0.033 nan 8.230 nan 0.000 0.446 135 I N -1.281 119.247 120.570 -0.071 0.000 2.429 135 I HA -0.129 4.040 4.170 -0.001 0.000 0.247 135 I C 2.560 178.684 176.117 0.011 0.000 1.099 135 I CA 0.546 61.860 61.300 0.023 0.000 1.422 135 I CB -0.254 37.758 38.000 0.021 0.000 1.112 135 I HN 0.141 nan 8.210 nan 0.000 0.430 136 R N 1.153 121.625 120.500 -0.047 0.000 2.127 136 R HA -0.250 4.090 4.340 -0.001 0.000 0.238 136 R C 2.213 178.451 176.300 -0.102 0.000 1.134 136 R CA 1.597 57.663 56.100 -0.058 0.000 0.975 136 R CB -0.013 30.249 30.300 -0.063 0.000 0.865 136 R HN 0.071 nan 8.270 nan 0.000 0.447 137 K N -0.069 120.219 120.400 -0.187 0.000 2.007 137 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 137 K C 1.116 177.465 176.600 -0.419 0.000 1.047 137 K CA 1.555 57.620 56.287 -0.371 0.000 0.937 137 K CB -0.163 31.974 32.500 -0.606 0.000 0.718 137 K HN 0.124 nan 8.250 nan 0.000 0.438 138 F N 0.796 120.702 119.950 -0.074 0.000 2.731 138 F HA 0.146 4.673 4.527 -0.001 0.000 0.304 138 F C 0.187 175.958 175.800 -0.048 0.000 1.133 138 F CA -0.364 57.595 58.000 -0.068 0.000 1.380 138 F CB 0.019 38.966 39.000 -0.087 0.000 1.079 138 F HN -0.046 nan 8.300 nan 0.000 0.550 139 D N 1.086 121.524 120.400 0.063 0.000 2.455 139 D HA 0.066 4.706 4.640 -0.001 0.000 0.234 139 D C 1.381 177.696 176.300 0.026 0.000 1.224 139 D CA 0.220 54.248 54.000 0.047 0.000 0.999 139 D CB 0.234 41.046 40.800 0.020 0.000 1.072 139 D HN 0.192 nan 8.370 nan 0.000 0.514 140 R N 1.134 121.656 120.500 0.035 0.000 2.193 140 R HA -0.018 4.321 4.340 -0.001 0.000 0.213 140 R C 1.781 178.093 176.300 0.021 0.000 1.055 140 R CA 0.639 56.750 56.100 0.017 0.000 0.995 140 R CB 0.325 30.629 30.300 0.006 0.000 0.893 140 R HN 0.412 nan 8.270 nan 0.000 0.459 141 Q N -0.518 119.302 119.800 0.033 0.000 2.172 141 Q HA 0.010 4.349 4.340 -0.001 0.000 0.200 141 Q C 1.115 177.132 176.000 0.028 0.000 0.964 141 Q CA 1.217 57.042 55.803 0.037 0.000 0.855 141 Q CB 0.150 28.919 28.738 0.053 0.000 0.918 141 Q HN 0.480 nan 8.270 nan 0.000 0.444 142 G N 1.379 110.192 108.800 0.022 0.000 2.256 142 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.272 142 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.272 142 G C 0.604 175.512 174.900 0.014 0.000 1.076 142 G CA 0.658 45.766 45.100 0.012 0.000 0.882 142 G HN 0.176 nan 8.290 nan 0.000 0.497 143 R N -1.259 119.252 120.500 0.019 0.000 2.789 143 R HA 0.449 4.789 4.340 -0.001 0.000 0.166 143 R C 1.747 178.057 176.300 0.017 0.000 0.957 143 R CA 1.157 57.268 56.100 0.019 0.000 1.084 143 R CB 0.070 30.386 30.300 0.025 0.000 1.312 143 R HN 1.201 nan 8.270 nan 0.000 0.546 144 G N 0.848 109.661 108.800 0.023 0.000 4.251 144 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.221 144 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.221 144 G C -0.119 174.799 174.900 0.029 0.000 0.836 144 G CA -0.454 44.658 45.100 0.020 0.000 1.033 144 G HN 0.078 nan 8.290 nan 0.000 0.759 145 Q N -0.760 119.067 119.800 0.044 0.000 2.873 145 Q HA 0.804 5.144 4.340 -0.001 0.000 0.297 145 Q C -1.530 174.528 176.000 0.097 0.000 1.064 145 Q CA -1.002 54.839 55.803 0.062 0.000 0.816 145 Q CB 2.607 31.379 28.738 0.058 0.000 1.481 145 Q HN 0.132 nan 8.270 nan 0.000 0.488 146 I N 0.149 120.804 120.570 0.143 0.000 2.647 146 I HA 0.557 4.726 4.170 -0.001 0.000 0.295 146 I C -1.315 174.985 176.117 0.304 0.000 1.078 146 I CA -0.344 61.082 61.300 0.209 0.000 1.048 146 I CB 2.040 40.197 38.000 0.261 0.000 1.239 146 I HN 0.725 nan 8.210 nan 0.000 0.421 147 A N 4.707 127.678 122.820 0.251 0.000 2.281 147 A HA 0.413 4.732 4.320 -0.001 0.000 0.329 147 A C 0.517 178.162 177.584 0.101 0.000 1.122 147 A CA -0.407 51.779 52.037 0.247 0.000 0.850 147 A CB 0.175 19.245 19.000 0.116 0.000 1.207 147 A HN 0.801 nan 8.150 nan 0.000 0.495 148 F N 1.449 121.164 119.950 -0.392 0.000 2.087 148 F HA -0.310 4.216 4.527 -0.001 0.000 0.299 148 F C 2.064 177.678 175.800 -0.311 0.000 1.100 148 F CA 2.925 60.452 58.000 -0.787 0.000 1.226 148 F CB -0.061 38.493 39.000 -0.744 0.000 0.983 148 F HN 0.701 nan 8.300 nan 0.000 0.479 149 D N -0.589 119.449 120.400 -0.604 0.000 2.178 149 D HA -0.205 4.434 4.640 -0.001 0.000 0.201 149 D C 1.382 177.324 176.300 -0.598 0.000 0.980 149 D CA 1.557 54.944 54.000 -1.022 0.000 0.842 149 D CB -0.954 38.928 40.800 -1.530 0.000 0.948 149 D HN 0.388 nan 8.370 nan 0.000 0.472 150 D N -0.238 119.974 120.400 -0.313 0.000 2.249 150 D HA -0.055 4.585 4.640 -0.001 0.000 0.205 150 D C 1.758 177.972 176.300 -0.144 0.000 0.962 150 D CA 0.122 54.026 54.000 -0.160 0.000 0.860 150 D CB -0.623 40.169 40.800 -0.013 0.000 0.955 150 D HN 0.230 nan 8.370 nan 0.000 0.505 151 F N 1.868 121.704 119.950 -0.190 0.000 2.186 151 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 151 F C 2.002 177.738 175.800 -0.107 0.000 1.090 151 F CA 0.835 58.799 58.000 -0.060 0.000 1.307 151 F CB 0.095 39.223 39.000 0.213 0.000 1.019 151 F HN -0.207 nan 8.300 nan 0.000 0.489 152 I N 0.050 120.545 120.570 -0.125 0.000 2.202 152 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 152 I C 2.265 178.138 176.117 -0.406 0.000 1.091 152 I CA 1.266 62.409 61.300 -0.261 0.000 1.368 152 I CB -1.627 36.160 38.000 -0.354 0.000 1.058 152 I HN 0.228 nan 8.210 nan 0.000 0.410 153 Q N 1.218 120.772 119.800 -0.409 0.000 2.245 153 Q HA -0.010 4.330 4.340 -0.001 0.000 0.201 153 Q C 2.156 177.706 176.000 -0.750 0.000 0.955 153 Q CA 1.485 57.023 55.803 -0.441 0.000 0.870 153 Q CB -0.575 27.976 28.738 -0.311 0.000 0.945 153 Q HN 0.485 nan 8.270 nan 0.000 0.461 154 G N -1.198 106.990 108.800 -1.020 0.000 2.471 154 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 154 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 154 G C 1.329 175.762 174.900 -0.778 0.000 1.125 154 G CA 0.971 45.221 45.100 -1.417 0.000 0.775 154 G HN 0.459 nan 8.290 nan 0.000 0.548 155 C N -0.482 118.475 119.300 -0.572 0.000 2.609 155 C HA 0.359 4.819 4.460 -0.001 0.000 0.305 155 C C 2.714 177.616 174.990 -0.147 0.000 1.319 155 C CA -0.319 58.484 59.018 -0.358 0.000 1.793 155 C CB -0.590 27.003 27.740 -0.245 0.000 2.260 155 C HN 0.449 nan 8.230 nan 0.000 0.535 156 I N 0.882 121.346 120.570 -0.176 0.000 2.142 156 I HA -0.194 3.976 4.170 -0.001 0.000 0.240 156 I C 2.377 178.461 176.117 -0.055 0.000 1.078 156 I CA 1.650 62.895 61.300 -0.091 0.000 1.343 156 I CB -0.481 37.430 38.000 -0.149 0.000 1.046 156 I HN 0.106 nan 8.210 nan 0.000 0.405 157 V N 0.612 120.467 119.914 -0.100 0.000 2.343 157 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 157 V C 2.391 178.498 176.094 0.021 0.000 1.051 157 V CA 1.615 63.913 62.300 -0.003 0.000 1.036 157 V CB -0.631 31.253 31.823 0.101 0.000 0.654 157 V HN 0.373 nan 8.190 nan 0.000 0.451 158 L N -0.099 121.097 121.223 -0.046 0.000 2.127 158 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 158 L C 2.450 179.390 176.870 0.116 0.000 1.089 158 L CA 1.894 56.719 54.840 -0.024 0.000 0.757 158 L CB -0.691 41.225 42.059 -0.238 0.000 0.899 158 L HN 0.296 nan 8.230 nan 0.000 0.434 159 Q N -0.090 119.785 119.800 0.125 0.000 2.016 159 Q HA -0.217 4.122 4.340 -0.001 0.000 0.200 159 Q C 2.404 178.484 176.000 0.133 0.000 0.978 159 Q CA 1.794 57.722 55.803 0.208 0.000 0.833 159 Q CB -0.021 28.828 28.738 0.185 0.000 0.895 159 Q HN 0.440 nan 8.270 nan 0.000 0.427 160 R N -0.044 120.505 120.500 0.081 0.000 2.115 160 R HA -0.006 4.333 4.340 -0.001 0.000 0.230 160 R C 2.452 178.780 176.300 0.046 0.000 1.111 160 R CA 0.682 56.813 56.100 0.051 0.000 0.976 160 R CB -0.355 29.965 30.300 0.033 0.000 0.870 160 R HN 0.214 nan 8.270 nan 0.000 0.445 161 L N -0.221 121.042 121.223 0.066 0.000 2.012 161 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 161 L C 1.753 178.662 176.870 0.064 0.000 1.073 161 L CA 1.707 56.584 54.840 0.061 0.000 0.748 161 L CB -0.417 41.692 42.059 0.083 0.000 0.891 161 L HN 0.276 nan 8.230 nan 0.000 0.431 162 T N -2.242 112.369 114.554 0.096 0.000 3.067 162 T HA -0.125 4.225 4.350 -0.001 0.000 0.261 162 T C 1.476 176.239 174.700 0.106 0.000 1.110 162 T CA 0.615 62.769 62.100 0.090 0.000 1.113 162 T CB -0.062 68.853 68.868 0.079 0.000 0.917 162 T HN 0.350 nan 8.240 nan 0.000 0.499 163 D N 1.455 121.895 120.400 0.067 0.000 2.091 163 D HA -0.005 4.635 4.640 -0.001 0.000 0.199 163 D C 2.032 178.322 176.300 -0.016 0.000 0.980 163 D CA 0.804 54.823 54.000 0.031 0.000 0.831 163 D CB 0.034 40.852 40.800 0.031 0.000 0.987 163 D HN 0.317 nan 8.370 nan 0.000 0.460 164 I N 0.424 120.954 120.570 -0.068 0.000 2.252 164 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 164 I C 2.443 178.289 176.117 -0.452 0.000 1.102 164 I CA 0.619 61.764 61.300 -0.258 0.000 1.385 164 I CB -0.386 37.449 38.000 -0.276 0.000 1.064 164 I HN -0.001 nan 8.210 nan 0.000 0.414 165 F N 1.648 121.380 119.950 -0.364 0.000 2.161 165 F HA -0.229 4.298 4.527 -0.001 0.000 0.300 165 F C 2.591 178.304 175.800 -0.145 0.000 1.089 165 F CA 1.648 59.488 58.000 -0.266 0.000 1.282 165 F CB -0.197 38.716 39.000 -0.145 0.000 1.010 165 F HN -0.158 nan 8.300 nan 0.000 0.485 166 R N -0.226 120.255 120.500 -0.031 0.000 2.200 166 R HA -0.013 4.327 4.340 -0.001 0.000 0.208 166 R C 2.445 178.699 176.300 -0.078 0.000 1.033 166 R CA 0.474 56.534 56.100 -0.067 0.000 1.000 166 R CB -0.150 30.173 30.300 0.039 0.000 0.906 166 R HN 0.257 nan 8.270 nan 0.000 0.462 167 R N -0.603 119.868 120.500 -0.048 0.000 2.119 167 R HA -0.060 4.280 4.340 -0.001 0.000 0.222 167 R C 1.482 177.877 176.300 0.157 0.000 1.088 167 R CA 1.029 57.156 56.100 0.044 0.000 0.984 167 R CB 0.030 30.373 30.300 0.072 0.000 0.884 167 R HN 0.343 nan 8.270 nan 0.000 0.447 168 Y N -0.265 119.965 120.300 -0.116 0.000 2.184 168 Y HA -0.144 4.406 4.550 -0.001 0.000 0.290 168 Y C 0.941 176.738 175.900 -0.171 0.000 1.129 168 Y CA -0.119 57.902 58.100 -0.131 0.000 1.144 168 Y CB -0.019 38.355 38.460 -0.145 0.000 0.995 168 Y HN 0.045 nan 8.280 nan 0.000 0.513 169 D N 1.051 121.380 120.400 -0.118 0.000 2.498 169 D HA -0.015 4.624 4.640 -0.001 0.000 0.229 169 D C 1.055 177.301 176.300 -0.090 0.000 1.188 169 D CA 0.314 54.205 54.000 -0.181 0.000 1.028 169 D CB 0.489 41.036 40.800 -0.421 0.000 1.087 169 D HN 0.315 nan 8.370 nan 0.000 0.510 170 T N 0.174 114.705 114.554 -0.039 0.000 2.668 170 T HA -0.232 4.118 4.350 -0.001 0.000 0.262 170 T C 1.436 176.125 174.700 -0.018 0.000 1.045 170 T CA 1.221 63.309 62.100 -0.020 0.000 1.152 170 T CB -0.253 68.609 68.868 -0.010 0.000 0.864 170 T HN 0.390 nan 8.240 nan 0.000 0.419 171 D N 1.107 121.501 120.400 -0.010 0.000 2.350 171 D HA -0.151 4.489 4.640 -0.001 0.000 0.216 171 D C 0.675 176.973 176.300 -0.002 0.000 0.968 171 D CA 0.469 54.470 54.000 0.001 0.000 0.894 171 D CB -0.576 40.234 40.800 0.016 0.000 0.909 171 D HN 0.471 nan 8.370 nan 0.000 0.520 172 Q N 0.561 120.348 119.800 -0.021 0.000 2.487 172 Q HA -0.154 4.186 4.340 -0.001 0.000 0.279 172 Q C 0.188 176.175 176.000 -0.022 0.000 1.228 172 Q CA 1.199 56.982 55.803 -0.035 0.000 0.873 172 Q CB -2.097 26.626 28.738 -0.026 0.000 1.260 172 Q HN 0.723 nan 8.270 nan 0.000 0.471 173 D N -0.930 119.478 120.400 0.013 0.000 2.347 173 D HA 0.090 4.729 4.640 -0.001 0.000 0.215 173 D C 1.284 177.523 176.300 -0.102 0.000 0.976 173 D CA 1.187 55.227 54.000 0.065 0.000 0.884 173 D CB 0.027 40.957 40.800 0.217 0.000 0.915 173 D HN 0.527 nan 8.370 nan 0.000 0.526 174 G N -0.477 108.184 108.800 -0.232 0.000 2.145 174 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.176 174 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.176 174 G C -0.677 173.748 174.900 -0.791 0.000 1.013 174 G CA -0.221 44.579 45.100 -0.499 0.000 0.689 174 G HN 0.243 nan 8.290 nan 0.000 0.506 175 W N -0.796 120.519 121.300 0.026 0.000 3.083 175 W HA 0.740 5.400 4.660 -0.001 0.000 0.333 175 W C -0.106 176.350 176.519 -0.105 0.000 1.217 175 W CA -1.369 55.989 57.345 0.022 0.000 1.170 175 W CB 1.107 30.578 29.460 0.017 0.000 1.437 175 W HN 0.362 nan 8.180 nan 0.000 0.557 176 I N 0.121 120.810 120.570 0.199 0.000 2.969 176 I HA 0.624 4.793 4.170 -0.001 0.000 0.307 176 I C -0.966 175.215 176.117 0.106 0.000 1.149 176 I CA -1.408 59.934 61.300 0.071 0.000 1.008 176 I CB 2.094 40.102 38.000 0.012 0.000 1.232 176 I HN 0.353 nan 8.210 nan 0.000 0.435 177 Q N 3.977 123.811 119.800 0.058 0.000 2.337 177 Q HA 0.699 5.038 4.340 -0.001 0.000 0.260 177 Q C -1.587 174.414 176.000 0.000 0.000 0.982 177 Q CA -0.652 55.169 55.803 0.030 0.000 0.734 177 Q CB 1.924 30.667 28.738 0.008 0.000 1.272 177 Q HN 0.963 nan 8.270 nan 0.000 0.461 178 V N -0.320 119.608 119.914 0.023 0.000 3.007 178 V HA 0.822 4.941 4.120 -0.001 0.000 0.311 178 V C 0.204 176.321 176.094 0.037 0.000 1.120 178 V CA -0.599 61.706 62.300 0.008 0.000 0.980 178 V CB 1.488 33.344 31.823 0.056 0.000 1.033 178 V HN 0.832 nan 8.190 nan 0.000 0.429 179 S N 1.640 117.366 115.700 0.043 0.000 2.655 179 S HA 0.376 4.846 4.470 -0.001 0.000 0.265 179 S C 0.769 175.471 174.600 0.169 0.000 1.240 179 S CA 0.107 58.363 58.200 0.093 0.000 0.986 179 S CB 0.493 63.739 63.200 0.077 0.000 0.985 179 S HN 0.984 nan 8.310 nan 0.000 0.562 180 Y N 0.568 120.921 120.300 0.088 0.000 2.207 180 Y HA -0.123 4.427 4.550 -0.001 0.000 0.287 180 Y C 2.565 178.531 175.900 0.110 0.000 1.156 180 Y CA 2.198 60.386 58.100 0.147 0.000 1.182 180 Y CB -0.048 38.475 38.460 0.105 0.000 0.979 180 Y HN 0.807 nan 8.280 nan 0.000 0.521 181 E N -0.025 120.320 120.200 0.243 0.000 2.478 181 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 181 E C 1.014 177.640 176.600 0.043 0.000 1.046 181 E CA 0.848 57.331 56.400 0.138 0.000 0.870 181 E CB 0.137 29.907 29.700 0.118 0.000 0.818 181 E HN 0.688 nan 8.360 nan 0.000 0.527 182 Q N -1.393 118.434 119.800 0.044 0.000 2.214 182 Q HA 0.020 4.360 4.340 -0.001 0.000 0.229 182 Q C 0.887 176.918 176.000 0.052 0.000 0.835 182 Q CA -0.236 55.581 55.803 0.023 0.000 0.953 182 Q CB 0.328 29.076 28.738 0.017 0.000 1.131 182 Q HN 0.280 nan 8.270 nan 0.000 0.501 183 Y N 1.452 121.692 120.300 -0.101 0.000 2.749 183 Y HA -0.120 4.429 4.550 -0.001 0.000 0.321 183 Y C 0.872 176.608 175.900 -0.272 0.000 1.195 183 Y CA 0.434 58.441 58.100 -0.155 0.000 1.338 183 Y CB 0.104 38.476 38.460 -0.148 0.000 1.017 183 Y HN 0.151 nan 8.280 nan 0.000 0.517 184 L N -4.151 116.754 121.223 -0.531 0.000 2.815 184 L HA 0.326 4.665 4.340 -0.001 0.000 0.241 184 L C 1.988 178.266 176.870 -0.987 0.000 1.047 184 L CA 0.670 54.926 54.840 -0.973 0.000 0.939 184 L CB -0.859 40.760 42.059 -0.733 0.000 1.490 184 L HN -0.093 nan 8.230 nan 0.000 0.510 185 S N 0.223 115.665 115.700 -0.429 0.000 2.383 185 S HA -0.023 4.446 4.470 -0.001 0.000 0.227 185 S C 1.998 176.501 174.600 -0.162 0.000 1.026 185 S CA 1.628 59.697 58.200 -0.218 0.000 0.981 185 S CB -0.311 62.863 63.200 -0.044 0.000 0.818 185 S HN 0.414 nan 8.310 nan 0.000 0.472 186 M N 0.595 120.121 119.600 -0.124 0.000 2.117 186 M HA -0.080 4.399 4.480 -0.001 0.000 0.262 186 M C 2.093 178.327 176.300 -0.109 0.000 1.065 186 M CA 1.428 56.691 55.300 -0.061 0.000 1.114 186 M CB -0.479 32.145 32.600 0.040 0.000 1.361 186 M HN 0.244 nan 8.290 nan 0.000 0.408 187 V N -0.306 119.443 119.914 -0.276 0.000 2.323 187 V HA -0.090 4.029 4.120 -0.001 0.000 0.244 187 V C 0.770 176.812 176.094 -0.086 0.000 1.041 187 V CA 1.345 63.501 62.300 -0.240 0.000 1.025 187 V CB -0.669 30.901 31.823 -0.421 0.000 0.656 187 V HN 0.432 nan 8.190 nan 0.000 0.451 188 F N 0.000 119.911 119.950 -0.065 0.000 2.286 188 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 188 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 188 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574