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 2wfn_1_B DATA FIRST_RESID 41 DATA SEQUENCE WKKIQQNTFT RWCNEHLKCV SKRIANLQTD LSDGLRLIAL LEVLSQKKMH DATA SEQUENCE RKHNQRPTFR QMQLENVSVA LEFLDRESIK LVSIDSKAIV DGNLKLILGL DATA SEQUENCE IWTLILHYSI SMPMXXXXXX XXXXKQTPKQ RLLGWIQNKL PQLPITNFSR DATA SEQUENCE DWQSGRALGA LVDSCAPGLC PDWDSWDASK PVTNAREAMQ QADDWLGIPQ DATA SEQUENCE VITPEEIVDP NVDEHSVMTY LSQFPKAKLK PGAPLRPK 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 41 W HA 0.000 nan 4.660 nan 0.000 0.303 41 W C 0.000 176.481 176.519 -0.063 0.000 1.175 41 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 41 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 42 K N 2.076 122.125 120.400 -0.585 0.000 2.439 42 K HA 0.039 4.362 4.320 0.006 0.000 0.197 42 K C 1.940 178.386 176.600 -0.257 0.000 1.041 42 K CA 1.176 57.148 56.287 -0.525 0.000 0.970 42 K CB -0.047 32.005 32.500 -0.746 0.000 0.773 42 K HN -0.117 nan 8.250 nan 0.000 0.479 43 K N 0.332 120.625 120.400 -0.178 0.000 2.097 43 K HA -0.095 4.228 4.320 0.006 0.000 0.206 43 K C 1.860 178.414 176.600 -0.076 0.000 1.049 43 K CA 1.318 57.540 56.287 -0.108 0.000 0.933 43 K CB -0.238 32.221 32.500 -0.068 0.000 0.717 43 K HN 0.246 nan 8.250 nan 0.000 0.442 44 I N 1.138 121.686 120.570 -0.037 0.000 2.151 44 I HA -0.351 3.823 4.170 0.006 0.000 0.243 44 I C 2.838 178.903 176.117 -0.087 0.000 1.080 44 I CA 1.470 62.760 61.300 -0.017 0.000 1.339 44 I CB -0.338 37.687 38.000 0.043 0.000 1.039 44 I HN 0.282 nan 8.210 nan 0.000 0.409 45 Q N 0.502 120.187 119.800 -0.191 0.000 2.079 45 Q HA -0.277 4.066 4.340 0.006 0.000 0.200 45 Q C 2.309 177.990 176.000 -0.531 0.000 0.974 45 Q CA 1.646 57.172 55.803 -0.461 0.000 0.840 45 Q CB -0.040 28.343 28.738 -0.591 0.000 0.898 45 Q HN 0.528 nan 8.270 nan 0.000 0.430 46 Q N -0.160 119.468 119.800 -0.286 0.000 2.084 46 Q HA -0.172 4.172 4.340 0.006 0.000 0.202 46 Q C 1.593 177.598 176.000 0.009 0.000 0.978 46 Q CA 1.445 57.174 55.803 -0.123 0.000 0.844 46 Q CB 0.120 28.809 28.738 -0.082 0.000 0.898 46 Q HN 0.411 nan 8.270 nan 0.000 0.426 47 N N -0.299 118.401 118.700 -0.001 0.000 2.120 47 N HA -0.108 4.636 4.740 0.006 0.000 0.188 47 N C 1.712 177.297 175.510 0.125 0.000 1.024 47 N CA 1.890 54.973 53.050 0.055 0.000 0.852 47 N CB -0.621 37.884 38.487 0.030 0.000 1.003 47 N HN 0.233 nan 8.380 nan 0.000 0.424 48 T N 0.904 115.538 114.554 0.134 0.000 2.777 48 T HA -0.007 4.346 4.350 0.006 0.000 0.266 48 T C 1.538 176.521 174.700 0.472 0.000 1.040 48 T CA 0.648 62.903 62.100 0.258 0.000 1.141 48 T CB -0.250 68.758 68.868 0.234 0.000 0.868 48 T HN 0.065 nan 8.240 nan 0.000 0.444 49 F N 2.047 122.091 119.950 0.156 0.000 2.234 49 F HA -0.015 4.515 4.527 0.005 0.000 0.299 49 F C 2.733 178.691 175.800 0.262 0.000 1.087 49 F CA 0.456 58.578 58.000 0.203 0.000 1.340 49 F CB -1.597 37.486 39.000 0.138 0.000 1.031 49 F HN 0.143 nan 8.300 nan 0.000 0.500 50 T N -0.402 114.376 114.554 0.372 0.000 2.737 50 T HA -0.129 4.225 4.350 0.006 0.000 0.265 50 T C 2.177 177.012 174.700 0.224 0.000 1.038 50 T CA 1.038 63.288 62.100 0.250 0.000 1.144 50 T CB -0.179 68.784 68.868 0.158 0.000 0.866 50 T HN 0.147 nan 8.240 nan 0.000 0.434 51 R N -0.458 120.177 120.500 0.225 0.000 2.096 51 R HA -0.093 4.251 4.340 0.006 0.000 0.235 51 R C 2.251 178.675 176.300 0.207 0.000 1.127 51 R CA 1.394 57.601 56.100 0.178 0.000 0.968 51 R CB -0.316 30.083 30.300 0.165 0.000 0.861 51 R HN 0.478 nan 8.270 nan 0.000 0.440 52 W N 0.590 121.963 121.300 0.122 0.000 2.358 52 W HA -0.233 4.430 4.660 0.005 0.000 0.303 52 W C 2.042 178.639 176.519 0.130 0.000 1.208 52 W CA 0.995 58.408 57.345 0.114 0.000 1.274 52 W CB -0.394 29.147 29.460 0.134 0.000 1.138 52 W HN 0.019 nan 8.180 nan 0.000 0.515 53 C N 0.865 120.335 119.300 0.284 0.000 2.432 53 C HA -0.193 4.270 4.460 0.006 0.000 0.277 53 C C 2.419 177.386 174.990 -0.038 0.000 1.249 53 C CA 1.491 60.564 59.018 0.091 0.000 1.725 53 C CB -1.475 26.381 27.740 0.193 0.000 2.028 53 C HN 0.392 nan 8.230 nan 0.000 0.477 54 N N 0.590 119.289 118.700 -0.001 0.000 2.381 54 N HA -0.097 4.646 4.740 0.006 0.000 0.182 54 N C 1.609 177.056 175.510 -0.105 0.000 1.025 54 N CA 0.878 53.906 53.050 -0.036 0.000 0.888 54 N CB -0.422 38.064 38.487 -0.001 0.000 0.965 54 N HN 0.553 nan 8.380 nan 0.000 0.438 55 E N -0.111 119.981 120.200 -0.180 0.000 2.274 55 E HA -0.060 4.293 4.350 0.006 0.000 0.194 55 E C 1.429 177.766 176.600 -0.439 0.000 0.996 55 E CA 0.980 57.202 56.400 -0.297 0.000 0.840 55 E CB 0.069 29.559 29.700 -0.350 0.000 0.772 55 E HN 0.430 nan 8.360 nan 0.000 0.491 56 H N -0.941 117.919 119.070 -0.349 0.000 2.451 56 H HA 0.125 4.685 4.556 0.006 0.000 0.294 56 H C 1.951 177.139 175.328 -0.234 0.000 1.028 56 H CA 0.739 56.578 56.048 -0.348 0.000 1.349 56 H CB 0.115 29.562 29.762 -0.526 0.000 1.444 56 H HN 0.171 nan 8.280 nan 0.000 0.538 57 L N 1.430 122.603 121.223 -0.082 0.000 2.201 57 L HA -0.178 4.166 4.340 0.006 0.000 0.212 57 L C 2.346 179.174 176.870 -0.071 0.000 1.105 57 L CA 1.171 55.967 54.840 -0.073 0.000 0.775 57 L CB -0.110 41.914 42.059 -0.058 0.000 0.913 57 L HN 0.255 nan 8.230 nan 0.000 0.440 58 K N -1.041 119.309 120.400 -0.083 0.000 2.283 58 K HA -0.110 4.213 4.320 0.006 0.000 0.202 58 K C 1.759 178.317 176.600 -0.071 0.000 1.048 58 K CA 1.353 57.595 56.287 -0.074 0.000 0.948 58 K CB -1.046 31.405 32.500 -0.081 0.000 0.742 58 K HN 0.124 nan 8.250 nan 0.000 0.458 59 C N 0.542 119.795 119.300 -0.078 0.000 2.456 59 C HA 0.102 4.565 4.460 0.006 0.000 0.279 59 C C 1.376 176.333 174.990 -0.055 0.000 1.427 59 C CA 0.121 59.099 59.018 -0.066 0.000 1.778 59 C CB -0.527 27.172 27.740 -0.068 0.000 1.842 59 C HN 0.370 nan 8.230 nan 0.000 0.531 60 V N -0.105 119.776 119.914 -0.055 0.000 3.006 60 V HA 0.210 4.333 4.120 0.006 0.000 0.357 60 V C 0.860 176.928 176.094 -0.043 0.000 1.377 60 V CA 0.270 62.541 62.300 -0.049 0.000 1.198 60 V CB -0.779 31.011 31.823 -0.054 0.000 1.216 60 V HN 0.487 nan 8.190 nan 0.000 0.520 61 S N 0.883 116.558 115.700 -0.042 0.000 3.581 61 S HA -0.202 4.271 4.470 0.006 0.000 0.354 61 S C 0.316 174.896 174.600 -0.034 0.000 1.059 61 S CA 1.240 59.418 58.200 -0.037 0.000 1.060 61 S CB -0.879 62.303 63.200 -0.031 0.000 0.908 61 S HN 0.807 nan 8.310 nan 0.000 0.475 62 K N -0.077 120.300 120.400 -0.038 0.000 2.400 62 K HA 0.776 5.100 4.320 0.006 0.000 0.246 62 K C 0.005 176.585 176.600 -0.033 0.000 0.995 62 K CA -0.972 55.295 56.287 -0.034 0.000 0.840 62 K CB 2.078 34.555 32.500 -0.037 0.000 1.293 62 K HN 0.182 nan 8.250 nan 0.000 0.445 63 R N 1.524 122.009 120.500 -0.024 0.000 2.604 63 R HA 0.307 4.650 4.340 0.006 0.000 0.261 63 R C -1.476 174.821 176.300 -0.005 0.000 1.080 63 R CA -0.533 55.558 56.100 -0.016 0.000 0.917 63 R CB 1.186 31.477 30.300 -0.015 0.000 1.252 63 R HN 0.749 nan 8.270 nan 0.000 0.456 64 I N 0.331 120.905 120.570 0.007 0.000 2.607 64 I HA 0.752 4.925 4.170 0.006 0.000 0.305 64 I C 0.152 176.283 176.117 0.024 0.000 0.995 64 I CA -0.430 60.881 61.300 0.018 0.000 1.148 64 I CB 2.379 40.398 38.000 0.032 0.000 1.323 64 I HN 0.692 nan 8.210 nan 0.000 0.461 65 A N 3.210 126.044 122.820 0.023 0.000 2.211 65 A HA 0.331 4.655 4.320 0.006 0.000 0.208 65 A C 0.456 178.056 177.584 0.028 0.000 1.250 65 A CA 0.137 52.188 52.037 0.022 0.000 0.935 65 A CB 0.064 19.072 19.000 0.013 0.000 0.982 65 A HN 0.749 nan 8.150 nan 0.000 0.490 66 N N 0.189 118.908 118.700 0.031 0.000 2.571 66 N HA 0.295 5.039 4.740 0.006 0.000 0.286 66 N C 0.094 175.629 175.510 0.042 0.000 1.138 66 N CA -0.294 52.775 53.050 0.031 0.000 0.859 66 N CB 1.301 39.799 38.487 0.019 0.000 1.414 66 N HN 0.110 nan 8.380 nan 0.000 0.529 67 L N 1.874 123.132 121.223 0.058 0.000 2.261 67 L HA -0.150 4.193 4.340 0.006 0.000 0.216 67 L C 2.254 179.158 176.870 0.057 0.000 1.114 67 L CA 1.253 56.138 54.840 0.075 0.000 0.777 67 L CB 0.109 42.234 42.059 0.109 0.000 0.910 67 L HN 0.637 nan 8.230 nan 0.000 0.440 68 Q N -0.695 119.129 119.800 0.039 0.000 2.123 68 Q HA -0.165 4.178 4.340 0.006 0.000 0.199 68 Q C 1.910 177.925 176.000 0.025 0.000 0.966 68 Q CA 2.062 57.882 55.803 0.028 0.000 0.845 68 Q CB 0.231 28.979 28.738 0.015 0.000 0.907 68 Q HN 0.589 nan 8.270 nan 0.000 0.439 69 T N -3.628 110.940 114.554 0.023 0.000 2.999 69 T HA 0.080 4.434 4.350 0.006 0.000 0.247 69 T C 0.852 175.562 174.700 0.017 0.000 1.012 69 T CA 0.332 62.443 62.100 0.018 0.000 1.048 69 T CB -0.060 68.815 68.868 0.012 0.000 1.020 69 T HN 0.050 nan 8.240 nan 0.000 0.478 70 D N 1.203 121.615 120.400 0.020 0.000 2.363 70 D HA 0.208 4.851 4.640 0.006 0.000 0.226 70 D C 1.403 177.711 176.300 0.014 0.000 1.020 70 D CA 0.370 54.379 54.000 0.016 0.000 0.892 70 D CB 0.034 40.844 40.800 0.018 0.000 0.900 70 D HN 0.400 nan 8.370 nan 0.000 0.531 71 L N -0.434 120.801 121.223 0.021 0.000 2.664 71 L HA 0.136 4.479 4.340 0.006 0.000 0.233 71 L C 1.804 178.682 176.870 0.012 0.000 1.113 71 L CA 0.062 54.913 54.840 0.017 0.000 0.896 71 L CB 0.325 42.404 42.059 0.034 0.000 1.163 71 L HN -0.147 nan 8.230 nan 0.000 0.497 72 S N 0.843 116.551 115.700 0.014 0.000 2.402 72 S HA -0.158 4.316 4.470 0.006 0.000 0.229 72 S C 1.442 176.048 174.600 0.010 0.000 1.021 72 S CA 1.715 59.924 58.200 0.015 0.000 0.974 72 S CB -0.211 62.999 63.200 0.017 0.000 0.800 72 S HN 0.626 nan 8.310 nan 0.000 0.484 73 D N 0.275 120.677 120.400 0.003 0.000 2.347 73 D HA 0.166 4.809 4.640 0.006 0.000 0.215 73 D C 1.396 177.691 176.300 -0.009 0.000 0.976 73 D CA 0.890 54.890 54.000 -0.000 0.000 0.884 73 D CB -0.721 40.077 40.800 -0.005 0.000 0.915 73 D HN 0.395 nan 8.370 nan 0.000 0.526 74 G N 0.124 108.912 108.800 -0.020 0.000 2.205 74 G HA2 -0.357 3.606 3.960 0.006 0.000 0.261 74 G HA3 -0.357 3.606 3.960 0.006 0.000 0.261 74 G C 1.041 175.880 174.900 -0.101 0.000 0.980 74 G CA 0.522 45.593 45.100 -0.050 0.000 0.632 74 G HN 0.417 nan 8.290 nan 0.000 0.533 75 L N -0.640 120.539 121.223 -0.073 0.000 2.005 75 L HA 0.065 4.409 4.340 0.006 0.000 0.207 75 L C 2.991 179.804 176.870 -0.095 0.000 1.072 75 L CA 1.857 56.645 54.840 -0.087 0.000 0.744 75 L CB -0.368 41.681 42.059 -0.017 0.000 0.895 75 L HN 0.209 nan 8.230 nan 0.000 0.433 76 R N -0.556 119.908 120.500 -0.060 0.000 2.299 76 R HA -0.039 4.305 4.340 0.006 0.000 0.197 76 R C 1.957 178.222 176.300 -0.059 0.000 0.971 76 R CA 0.254 56.322 56.100 -0.054 0.000 1.030 76 R CB 0.008 30.290 30.300 -0.029 0.000 0.932 76 R HN 0.194 nan 8.270 nan 0.000 0.477 77 L N 0.713 121.898 121.223 -0.064 0.000 2.095 77 L HA -0.016 4.328 4.340 0.006 0.000 0.204 77 L C 1.774 178.584 176.870 -0.101 0.000 1.080 77 L CA 1.563 56.370 54.840 -0.055 0.000 0.759 77 L CB -0.114 41.926 42.059 -0.033 0.000 0.914 77 L HN 0.042 nan 8.230 nan 0.000 0.439 78 I N -0.122 120.348 120.570 -0.165 0.000 2.179 78 I HA -0.293 3.881 4.170 0.006 0.000 0.242 78 I C 2.623 178.611 176.117 -0.216 0.000 1.088 78 I CA 1.217 62.371 61.300 -0.242 0.000 1.357 78 I CB -0.683 37.077 38.000 -0.400 0.000 1.051 78 I HN 0.358 nan 8.210 nan 0.000 0.409 79 A N 0.750 123.470 122.820 -0.167 0.000 1.908 79 A HA -0.251 4.073 4.320 0.006 0.000 0.218 79 A C 2.277 179.778 177.584 -0.139 0.000 1.181 79 A CA 1.864 53.821 52.037 -0.133 0.000 0.627 79 A CB -0.895 18.049 19.000 -0.094 0.000 0.818 79 A HN 0.415 nan 8.150 nan 0.000 0.445 80 L N -0.301 120.844 121.223 -0.129 0.000 2.046 80 L HA -0.098 4.245 4.340 0.006 0.000 0.208 80 L C 2.248 178.997 176.870 -0.203 0.000 1.077 80 L CA 1.691 56.441 54.840 -0.151 0.000 0.747 80 L CB -0.395 41.605 42.059 -0.098 0.000 0.896 80 L HN 0.406 nan 8.230 nan 0.000 0.432 81 L N -0.878 120.243 121.223 -0.170 0.000 2.093 81 L HA -0.159 4.184 4.340 0.006 0.000 0.208 81 L C 2.514 179.261 176.870 -0.205 0.000 1.085 81 L CA 1.276 56.021 54.840 -0.159 0.000 0.755 81 L CB -0.610 41.396 42.059 -0.088 0.000 0.904 81 L HN 0.365 nan 8.230 nan 0.000 0.435 82 E N -0.494 119.556 120.200 -0.249 0.000 2.106 82 E HA -0.201 4.152 4.350 0.006 0.000 0.192 82 E C 2.239 178.752 176.600 -0.146 0.000 0.984 82 E CA 1.108 57.375 56.400 -0.221 0.000 0.806 82 E CB -0.006 29.568 29.700 -0.209 0.000 0.750 82 E HN 0.248 nan 8.360 nan 0.000 0.458 83 V N 0.937 120.752 119.914 -0.164 0.000 2.591 83 V HA -0.136 3.988 4.120 0.006 0.000 0.249 83 V C 1.977 177.951 176.094 -0.200 0.000 1.053 83 V CA 1.021 63.234 62.300 -0.145 0.000 1.068 83 V CB -0.058 31.691 31.823 -0.124 0.000 0.689 83 V HN 0.211 nan 8.190 nan 0.000 0.462 84 L N 0.454 121.468 121.223 -0.349 0.000 2.072 84 L HA -0.081 4.263 4.340 0.006 0.000 0.205 84 L C 2.583 179.223 176.870 -0.384 0.000 1.079 84 L CA 1.927 56.420 54.840 -0.577 0.000 0.752 84 L CB -0.421 41.043 42.059 -0.992 0.000 0.906 84 L HN 0.565 nan 8.230 nan 0.000 0.436 85 S N -2.477 113.125 115.700 -0.164 0.000 2.524 85 S HA -0.045 4.429 4.470 0.006 0.000 0.216 85 S C 1.014 175.699 174.600 0.143 0.000 0.987 85 S CA -0.221 58.085 58.200 0.177 0.000 0.909 85 S CB 0.278 63.734 63.200 0.426 0.000 0.781 85 S HN 0.387 nan 8.310 nan 0.000 0.521 86 Q N 0.028 119.854 119.800 0.044 0.000 2.481 86 Q HA -0.145 4.199 4.340 0.006 0.000 0.258 86 Q C -0.785 175.252 176.000 0.062 0.000 0.961 86 Q CA 1.288 57.112 55.803 0.036 0.000 1.121 86 Q CB -1.804 26.958 28.738 0.039 0.000 1.503 86 Q HN 0.739 nan 8.270 nan 0.000 0.544 87 K N 0.043 120.503 120.400 0.099 0.000 2.375 87 K HA 0.547 4.870 4.320 0.006 0.000 0.249 87 K C -0.030 176.587 176.600 0.030 0.000 0.942 87 K CA -0.920 55.445 56.287 0.129 0.000 0.806 87 K CB 1.961 34.632 32.500 0.286 0.000 1.227 87 K HN -0.174 nan 8.250 nan 0.000 0.430 88 K N 1.010 121.423 120.400 0.023 0.000 2.118 88 K HA 0.261 4.585 4.320 0.006 0.000 0.240 88 K C -0.136 176.407 176.600 -0.095 0.000 1.035 88 K CA -0.287 55.968 56.287 -0.052 0.000 0.899 88 K CB 0.464 32.958 32.500 -0.010 0.000 1.085 88 K HN 0.375 nan 8.250 nan 0.000 0.498 89 M N 2.314 121.820 119.600 -0.158 0.000 2.242 89 M HA 0.094 4.578 4.480 0.006 0.000 0.344 89 M C 1.056 177.370 176.300 0.024 0.000 1.140 89 M CA 0.362 55.559 55.300 -0.171 0.000 1.160 89 M CB 0.863 33.334 32.600 -0.214 0.000 1.491 89 M HN 0.766 nan 8.290 nan 0.000 0.459 90 H N 2.206 121.352 119.070 0.126 0.000 2.462 90 H HA 0.082 4.642 4.556 0.006 0.000 0.292 90 H C -0.234 175.141 175.328 0.078 0.000 1.049 90 H CA 0.784 56.910 56.048 0.130 0.000 1.334 90 H CB -0.013 29.851 29.762 0.170 0.000 1.404 90 H HN 0.603 nan 8.280 nan 0.000 0.544 91 R N 0.341 120.608 120.500 -0.388 0.000 2.799 91 R HA 0.469 4.812 4.340 0.006 0.000 0.270 91 R C -1.144 175.070 176.300 -0.143 0.000 1.010 91 R CA -1.055 54.926 56.100 -0.198 0.000 0.916 91 R CB 1.877 32.085 30.300 -0.153 0.000 1.228 91 R HN -0.119 nan 8.270 nan 0.000 0.469 92 K N 0.911 121.267 120.400 -0.073 0.000 2.258 92 K HA 0.136 4.460 4.320 0.006 0.000 0.264 92 K C -0.379 176.209 176.600 -0.020 0.000 1.007 92 K CA -0.097 56.152 56.287 -0.063 0.000 0.941 92 K CB 0.390 32.836 32.500 -0.090 0.000 0.966 92 K HN 0.736 nan 8.250 nan 0.000 0.480 93 H N -1.557 117.466 119.070 -0.079 0.000 2.855 93 H HA 0.317 4.877 4.556 0.006 0.000 0.363 93 H C -1.094 174.205 175.328 -0.047 0.000 1.185 93 H CA -1.168 54.841 56.048 -0.064 0.000 1.174 93 H CB 0.579 30.298 29.762 -0.073 0.000 1.857 93 H HN 0.411 nan 8.280 nan 0.000 0.565 94 N N 1.437 120.167 118.700 0.050 0.000 2.431 94 N HA -0.032 4.712 4.740 0.006 0.000 0.265 94 N C 0.585 176.096 175.510 0.003 0.000 1.184 94 N CA -0.315 52.732 53.050 -0.006 0.000 0.943 94 N CB 0.852 39.355 38.487 0.028 0.000 1.080 94 N HN 0.546 nan 8.380 nan 0.000 0.477 95 Q N 1.778 121.520 119.800 -0.098 0.000 2.172 95 Q HA -0.019 4.325 4.340 0.006 0.000 0.200 95 Q C 0.052 176.035 176.000 -0.028 0.000 0.964 95 Q CA 1.180 56.940 55.803 -0.071 0.000 0.855 95 Q CB 0.254 28.927 28.738 -0.109 0.000 0.918 95 Q HN 0.478 nan 8.270 nan 0.000 0.444 96 R N 1.720 122.195 120.500 -0.042 0.000 2.477 96 R HA 0.232 4.576 4.340 0.006 0.000 0.285 96 R C -2.305 173.954 176.300 -0.068 0.000 1.415 96 R CA -1.384 54.683 56.100 -0.056 0.000 1.446 96 R CB 1.042 31.301 30.300 -0.070 0.000 1.110 96 R HN -0.037 nan 8.270 nan 0.000 0.590 97 P HA 0.063 nan 4.420 nan 0.000 0.252 97 P C 0.176 177.398 177.300 -0.129 0.000 1.727 97 P CA -0.021 63.047 63.100 -0.053 0.000 1.134 97 P CB 0.966 32.659 31.700 -0.013 0.000 1.876 98 T N 1.424 115.828 114.554 -0.251 0.000 2.674 98 T HA -0.040 4.313 4.350 0.006 0.000 0.265 98 T C 0.602 174.921 174.700 -0.636 0.000 1.039 98 T CA 1.506 63.271 62.100 -0.558 0.000 1.150 98 T CB -0.348 67.976 68.868 -0.906 0.000 0.864 98 T HN 0.186 nan 8.240 nan 0.000 0.427 99 F N 0.213 120.167 119.950 0.006 0.000 2.575 99 F HA 0.481 5.011 4.527 0.006 0.000 0.330 99 F C 1.343 177.147 175.800 0.008 0.000 1.056 99 F CA -1.811 56.193 58.000 0.006 0.000 0.964 99 F CB 1.106 40.108 39.000 0.005 0.000 1.258 99 F HN -0.140 nan 8.300 nan 0.000 0.484 100 R N -0.196 120.429 120.500 0.208 0.000 2.200 100 R HA -0.194 4.149 4.340 0.006 0.000 0.234 100 R C 1.392 177.751 176.300 0.098 0.000 1.127 100 R CA 1.586 57.754 56.100 0.112 0.000 0.989 100 R CB -0.369 29.982 30.300 0.085 0.000 0.869 100 R HN 0.629 nan 8.270 nan 0.000 0.459 101 Q N 1.126 121.000 119.800 0.124 0.000 2.170 101 Q HA -0.039 4.305 4.340 0.006 0.000 0.203 101 Q C 1.857 177.908 176.000 0.086 0.000 0.976 101 Q CA 1.958 57.816 55.803 0.092 0.000 0.858 101 Q CB -0.054 28.737 28.738 0.089 0.000 0.907 101 Q HN 0.536 nan 8.270 nan 0.000 0.433 102 M N -1.083 118.578 119.600 0.102 0.000 2.388 102 M HA -0.039 4.444 4.480 0.006 0.000 0.265 102 M C 1.933 178.264 176.300 0.052 0.000 1.088 102 M CA 0.892 56.234 55.300 0.071 0.000 1.134 102 M CB 0.085 32.721 32.600 0.060 0.000 1.384 102 M HN 0.127 nan 8.290 nan 0.000 0.447 103 Q N 0.628 120.458 119.800 0.051 0.000 2.119 103 Q HA -0.084 4.259 4.340 0.006 0.000 0.201 103 Q C 2.040 178.060 176.000 0.034 0.000 0.972 103 Q CA 1.188 57.013 55.803 0.036 0.000 0.847 103 Q CB -0.188 28.571 28.738 0.034 0.000 0.903 103 Q HN 0.495 nan 8.270 nan 0.000 0.433 104 L N 0.586 121.834 121.223 0.042 0.000 2.083 104 L HA -0.196 4.148 4.340 0.006 0.000 0.209 104 L C 2.123 179.015 176.870 0.037 0.000 1.083 104 L CA 1.225 56.088 54.840 0.038 0.000 0.752 104 L CB -0.243 41.840 42.059 0.039 0.000 0.899 104 L HN 0.218 nan 8.230 nan 0.000 0.433 105 E N -0.201 120.024 120.200 0.041 0.000 2.072 105 E HA -0.180 4.174 4.350 0.006 0.000 0.191 105 E C 1.891 178.514 176.600 0.038 0.000 0.985 105 E CA 1.014 57.439 56.400 0.042 0.000 0.801 105 E CB -0.060 29.667 29.700 0.046 0.000 0.750 105 E HN 0.430 nan 8.360 nan 0.000 0.452 106 N N 0.259 118.979 118.700 0.033 0.000 2.166 106 N HA -0.118 4.626 4.740 0.006 0.000 0.186 106 N C 1.768 177.266 175.510 -0.021 0.000 1.019 106 N CA 0.774 53.828 53.050 0.007 0.000 0.856 106 N CB -0.169 38.321 38.487 0.005 0.000 0.993 106 N HN -0.004 nan 8.380 nan 0.000 0.426 107 V N 0.069 119.985 119.914 0.003 0.000 2.591 107 V HA -0.074 4.050 4.120 0.006 0.000 0.249 107 V C 2.114 178.227 176.094 0.032 0.000 1.053 107 V CA 1.132 63.438 62.300 0.011 0.000 1.068 107 V CB -0.476 31.359 31.823 0.019 0.000 0.689 107 V HN 0.236 nan 8.190 nan 0.000 0.462 108 S N -0.064 115.660 115.700 0.040 0.000 2.356 108 S HA -0.195 4.279 4.470 0.006 0.000 0.223 108 S C 2.043 176.696 174.600 0.088 0.000 1.032 108 S CA 1.651 59.886 58.200 0.058 0.000 1.005 108 S CB -0.300 62.932 63.200 0.055 0.000 0.867 108 S HN 0.406 nan 8.310 nan 0.000 0.449 109 V N 1.717 121.675 119.914 0.073 0.000 2.515 109 V HA -0.107 4.016 4.120 0.006 0.000 0.250 109 V C 2.239 178.424 176.094 0.151 0.000 1.058 109 V CA 1.706 64.063 62.300 0.095 0.000 1.064 109 V CB -0.825 30.979 31.823 -0.032 0.000 0.675 109 V HN 0.469 nan 8.190 nan 0.000 0.461 110 A N -0.366 122.497 122.820 0.071 0.000 1.898 110 A HA -0.088 4.236 4.320 0.006 0.000 0.216 110 A C 2.011 179.694 177.584 0.164 0.000 1.181 110 A CA 1.889 53.977 52.037 0.085 0.000 0.620 110 A CB -0.577 18.429 19.000 0.009 0.000 0.819 110 A HN 0.505 nan 8.150 nan 0.000 0.442 111 L N -0.163 121.132 121.223 0.120 0.000 2.156 111 L HA -0.073 4.270 4.340 0.006 0.000 0.208 111 L C 2.305 179.237 176.870 0.103 0.000 1.095 111 L CA 1.698 56.597 54.840 0.098 0.000 0.770 111 L CB -0.616 41.481 42.059 0.064 0.000 0.914 111 L HN 0.464 nan 8.230 nan 0.000 0.439 112 E N -1.357 118.935 120.200 0.154 0.000 2.047 112 E HA -0.250 4.103 4.350 0.006 0.000 0.191 112 E C 2.059 178.698 176.600 0.064 0.000 0.987 112 E CA 1.172 57.644 56.400 0.120 0.000 0.799 112 E CB -0.218 29.617 29.700 0.225 0.000 0.752 112 E HN 0.398 nan 8.360 nan 0.000 0.449 113 F N 0.987 121.004 119.950 0.111 0.000 2.171 113 F HA -0.190 4.340 4.527 0.006 0.000 0.300 113 F C 1.939 177.740 175.800 0.001 0.000 1.090 113 F CA 0.839 58.875 58.000 0.060 0.000 1.293 113 F CB 0.037 39.160 39.000 0.205 0.000 1.013 113 F HN -0.008 nan 8.300 nan 0.000 0.486 114 L N 0.328 121.602 121.223 0.085 0.000 2.109 114 L HA -0.160 4.183 4.340 0.006 0.000 0.207 114 L C 2.145 178.929 176.870 -0.144 0.000 1.086 114 L CA 1.770 56.591 54.840 -0.031 0.000 0.760 114 L CB -0.976 41.122 42.059 0.065 0.000 0.910 114 L HN 0.180 nan 8.230 nan 0.000 0.437 115 D N -0.233 120.103 120.400 -0.107 0.000 2.123 115 D HA -0.166 4.477 4.640 0.006 0.000 0.200 115 D C 1.982 178.180 176.300 -0.171 0.000 0.976 115 D CA 0.803 54.731 54.000 -0.119 0.000 0.831 115 D CB 0.198 40.955 40.800 -0.072 0.000 0.974 115 D HN 0.412 nan 8.370 nan 0.000 0.469 116 R N 0.536 120.903 120.500 -0.222 0.000 2.323 116 R HA 0.019 4.362 4.340 0.006 0.000 0.198 116 R C 0.889 177.014 176.300 -0.291 0.000 0.988 116 R CA 0.513 56.465 56.100 -0.247 0.000 1.041 116 R CB 0.024 30.150 30.300 -0.290 0.000 0.926 116 R HN -0.104 nan 8.270 nan 0.000 0.476 117 E N 0.522 120.515 120.200 -0.344 0.000 2.501 117 E HA 0.136 4.489 4.350 0.006 0.000 0.200 117 E C -0.386 176.050 176.600 -0.274 0.000 1.016 117 E CA -0.014 56.179 56.400 -0.345 0.000 0.921 117 E CB 0.531 29.947 29.700 -0.475 0.000 1.034 117 E HN 0.311 nan 8.360 nan 0.000 0.468 118 S N -0.671 114.893 115.700 -0.226 0.000 3.382 118 S HA -0.229 4.245 4.470 0.006 0.000 0.293 118 S C 0.284 174.738 174.600 -0.243 0.000 1.262 118 S CA 0.621 58.709 58.200 -0.187 0.000 0.969 118 S CB -1.896 61.223 63.200 -0.134 0.000 1.136 118 S HN 0.368 nan 8.310 nan 0.000 0.635 119 I N 2.114 122.488 120.570 -0.327 0.000 2.337 119 I HA 0.133 4.306 4.170 0.006 0.000 0.291 119 I C 0.585 176.577 176.117 -0.208 0.000 1.046 119 I CA -0.129 60.938 61.300 -0.388 0.000 1.324 119 I CB 0.655 38.356 38.000 -0.499 0.000 1.409 119 I HN 0.053 nan 8.210 nan 0.000 0.494 120 K N 6.800 127.104 120.400 -0.161 0.000 2.383 120 K HA 0.318 4.642 4.320 0.006 0.000 0.286 120 K C -0.881 175.680 176.600 -0.066 0.000 1.051 120 K CA -0.487 55.745 56.287 -0.092 0.000 0.974 120 K CB 0.690 33.150 32.500 -0.066 0.000 0.968 120 K HN 0.353 nan 8.250 nan 0.000 0.475 121 L N 4.071 125.269 121.223 -0.041 0.000 2.264 121 L HA 0.163 4.507 4.340 0.006 0.000 0.289 121 L C 0.071 176.944 176.870 0.006 0.000 1.044 121 L CA -0.507 54.324 54.840 -0.014 0.000 0.807 121 L CB 1.536 43.590 42.059 -0.007 0.000 1.192 121 L HN 0.443 nan 8.230 nan 0.000 0.425 122 V N 1.748 121.677 119.914 0.025 0.000 1.973 122 V HA 0.111 4.235 4.120 0.006 0.000 0.255 122 V C 0.968 177.085 176.094 0.039 0.000 1.605 122 V CA -0.379 61.944 62.300 0.039 0.000 1.542 122 V CB -0.745 31.119 31.823 0.068 0.000 1.504 122 V HN 0.973 nan 8.190 nan 0.000 0.505 123 S N 2.276 117.993 115.700 0.028 0.000 3.527 123 S HA -0.157 4.317 4.470 0.006 0.000 0.409 123 S C -0.279 174.340 174.600 0.031 0.000 0.900 123 S CA 0.404 58.620 58.200 0.026 0.000 1.320 123 S CB -0.928 62.288 63.200 0.025 0.000 0.915 123 S HN 0.641 nan 8.310 nan 0.000 0.575 124 I N 2.829 123.418 120.570 0.031 0.000 2.439 124 I HA 0.398 4.571 4.170 0.006 0.000 0.285 124 I C 0.003 176.139 176.117 0.031 0.000 1.021 124 I CA -0.605 60.716 61.300 0.035 0.000 1.091 124 I CB 1.622 39.649 38.000 0.045 0.000 1.242 124 I HN 0.340 nan 8.210 nan 0.000 0.439 125 D N 3.368 123.786 120.400 0.029 0.000 2.440 125 D HA 0.309 4.953 4.640 0.006 0.000 0.258 125 D C 0.649 176.968 176.300 0.031 0.000 1.092 125 D CA -0.665 53.352 54.000 0.028 0.000 1.016 125 D CB 1.300 42.115 40.800 0.024 0.000 1.141 125 D HN 0.275 nan 8.370 nan 0.000 0.552 126 S N -0.463 115.255 115.700 0.031 0.000 2.382 126 S HA -0.180 4.293 4.470 0.006 0.000 0.228 126 S C 1.615 176.233 174.600 0.029 0.000 1.027 126 S CA 1.276 59.495 58.200 0.032 0.000 0.991 126 S CB -0.293 62.926 63.200 0.033 0.000 0.823 126 S HN 0.597 nan 8.310 nan 0.000 0.469 127 K N 1.245 121.661 120.400 0.027 0.000 2.103 127 K HA -0.086 4.238 4.320 0.006 0.000 0.207 127 K C 2.163 178.778 176.600 0.025 0.000 1.048 127 K CA 1.165 57.467 56.287 0.025 0.000 0.930 127 K CB -0.307 32.206 32.500 0.022 0.000 0.716 127 K HN 0.317 nan 8.250 nan 0.000 0.444 128 A N 0.953 123.789 122.820 0.026 0.000 1.933 128 A HA -0.126 4.197 4.320 0.006 0.000 0.218 128 A C 2.019 179.621 177.584 0.030 0.000 1.175 128 A CA 1.403 53.457 52.037 0.027 0.000 0.628 128 A CB -0.424 18.594 19.000 0.030 0.000 0.814 128 A HN 0.327 nan 8.150 nan 0.000 0.444 129 I N -0.886 119.704 120.570 0.032 0.000 2.277 129 I HA -0.136 4.038 4.170 0.006 0.000 0.243 129 I C 2.298 178.433 176.117 0.029 0.000 1.094 129 I CA 0.725 62.045 61.300 0.034 0.000 1.393 129 I CB -0.250 37.772 38.000 0.036 0.000 1.078 129 I HN 0.125 nan 8.210 nan 0.000 0.417 130 V N 0.802 120.733 119.914 0.027 0.000 2.343 130 V HA -0.279 3.844 4.120 0.006 0.000 0.247 130 V C 1.704 177.813 176.094 0.025 0.000 1.051 130 V CA 1.932 64.247 62.300 0.026 0.000 1.036 130 V CB -0.621 31.220 31.823 0.029 0.000 0.654 130 V HN 0.385 nan 8.190 nan 0.000 0.451 131 D N 0.041 120.455 120.400 0.024 0.000 2.363 131 D HA 0.146 4.789 4.640 0.006 0.000 0.220 131 D C 1.562 177.874 176.300 0.019 0.000 0.994 131 D CA 1.085 55.098 54.000 0.021 0.000 0.890 131 D CB -0.019 40.793 40.800 0.019 0.000 0.906 131 D HN 0.544 nan 8.370 nan 0.000 0.530 132 G N 1.762 110.574 108.800 0.021 0.000 2.291 132 G HA2 -0.295 3.669 3.960 0.006 0.000 0.271 132 G HA3 -0.295 3.669 3.960 0.006 0.000 0.271 132 G C -0.007 174.904 174.900 0.018 0.000 1.099 132 G CA -0.276 44.837 45.100 0.020 0.000 0.919 132 G HN 0.274 nan 8.290 nan 0.000 0.496 133 N N 0.228 118.940 118.700 0.020 0.000 2.421 133 N HA 0.320 5.064 4.740 0.006 0.000 0.260 133 N C 1.578 177.100 175.510 0.021 0.000 1.173 133 N CA -0.397 52.663 53.050 0.017 0.000 0.960 133 N CB 0.580 39.078 38.487 0.018 0.000 1.273 133 N HN 0.287 nan 8.380 nan 0.000 0.497 134 L N 4.293 125.523 121.223 0.012 0.000 2.043 134 L HA -0.146 4.198 4.340 0.006 0.000 0.212 134 L C 2.166 179.045 176.870 0.016 0.000 1.075 134 L CA 1.835 56.683 54.840 0.013 0.000 0.752 134 L CB -0.410 41.645 42.059 -0.007 0.000 0.891 134 L HN 0.604 nan 8.230 nan 0.000 0.432 135 K N -0.834 119.567 120.400 0.002 0.000 2.026 135 K HA -0.169 4.155 4.320 0.006 0.000 0.208 135 K C 2.080 178.699 176.600 0.033 0.000 1.048 135 K CA 1.742 58.029 56.287 0.000 0.000 0.929 135 K CB -0.212 32.279 32.500 -0.013 0.000 0.713 135 K HN 0.401 nan 8.250 nan 0.000 0.439 136 L N 0.663 121.909 121.223 0.039 0.000 2.240 136 L HA -0.062 4.282 4.340 0.006 0.000 0.211 136 L C 2.185 179.102 176.870 0.079 0.000 1.106 136 L CA 0.430 55.303 54.840 0.056 0.000 0.793 136 L CB -0.118 41.967 42.059 0.044 0.000 0.927 136 L HN 0.232 nan 8.230 nan 0.000 0.446 137 I N -0.328 120.289 120.570 0.078 0.000 2.252 137 I HA -0.298 3.876 4.170 0.006 0.000 0.245 137 I C 2.307 178.517 176.117 0.154 0.000 1.102 137 I CA 1.235 62.594 61.300 0.099 0.000 1.385 137 I CB -0.139 37.910 38.000 0.083 0.000 1.064 137 I HN 0.187 nan 8.210 nan 0.000 0.414 138 L N 0.378 121.704 121.223 0.171 0.000 2.131 138 L HA -0.143 4.200 4.340 0.006 0.000 0.210 138 L C 2.602 179.688 176.870 0.361 0.000 1.092 138 L CA 1.438 56.458 54.840 0.299 0.000 0.759 138 L CB -1.018 41.136 42.059 0.158 0.000 0.903 138 L HN 0.332 nan 8.230 nan 0.000 0.435 139 G N 0.035 108.973 108.800 0.230 0.000 2.408 139 G HA2 -0.250 3.714 3.960 0.006 0.000 0.217 139 G HA3 -0.250 3.714 3.960 0.006 0.000 0.217 139 G C 1.590 176.615 174.900 0.208 0.000 1.150 139 G CA 0.609 45.851 45.100 0.237 0.000 0.776 139 G HN 0.257 nan 8.290 nan 0.000 0.542 140 L N 0.585 121.897 121.223 0.149 0.000 2.056 140 L HA 0.046 4.389 4.340 0.006 0.000 0.207 140 L C 2.477 179.392 176.870 0.075 0.000 1.078 140 L CA 1.331 56.231 54.840 0.101 0.000 0.749 140 L CB -0.194 41.918 42.059 0.088 0.000 0.901 140 L HN 0.066 nan 8.230 nan 0.000 0.433 141 I N -0.956 119.666 120.570 0.088 0.000 2.252 141 I HA -0.311 3.862 4.170 0.006 0.000 0.245 141 I C 2.398 178.349 176.117 -0.277 0.000 1.102 141 I CA 1.475 62.752 61.300 -0.038 0.000 1.385 141 I CB -1.684 36.325 38.000 0.014 0.000 1.064 141 I HN 0.657 nan 8.210 nan 0.000 0.414 142 W N 2.377 123.451 121.300 -0.376 0.000 2.363 142 W HA -0.241 4.423 4.660 0.005 0.000 0.296 142 W C 2.199 178.577 176.519 -0.235 0.000 1.212 142 W CA 1.810 58.918 57.345 -0.396 0.000 1.260 142 W CB -0.167 29.319 29.460 0.043 0.000 1.131 142 W HN 0.127 nan 8.180 nan 0.000 0.530 143 T N 2.174 116.615 114.554 -0.189 0.000 2.720 143 T HA -0.239 4.114 4.350 0.006 0.000 0.268 143 T C 1.716 176.269 174.700 -0.245 0.000 1.037 143 T CA 1.716 63.676 62.100 -0.233 0.000 1.144 143 T CB -0.584 68.245 68.868 -0.065 0.000 0.864 143 T HN -0.037 nan 8.240 nan 0.000 0.444 144 L N 0.449 121.579 121.223 -0.156 0.000 2.093 144 L HA 0.098 4.442 4.340 0.006 0.000 0.208 144 L C 2.296 179.084 176.870 -0.138 0.000 1.085 144 L CA 1.187 56.044 54.840 0.029 0.000 0.755 144 L CB -0.922 41.220 42.059 0.138 0.000 0.904 144 L HN 0.316 nan 8.230 nan 0.000 0.435 145 I N -1.430 118.729 120.570 -0.686 0.000 2.252 145 I HA -0.314 3.860 4.170 0.006 0.000 0.245 145 I C 2.407 178.098 176.117 -0.711 0.000 1.102 145 I CA 1.066 61.786 61.300 -0.967 0.000 1.385 145 I CB -0.259 36.976 38.000 -1.275 0.000 1.064 145 I HN 0.182 nan 8.210 nan 0.000 0.414 146 L N -0.127 120.543 121.223 -0.921 0.000 2.046 146 L HA -0.275 4.068 4.340 0.006 0.000 0.208 146 L C 2.781 179.416 176.870 -0.391 0.000 1.077 146 L CA 1.467 55.851 54.840 -0.759 0.000 0.747 146 L CB -0.691 40.859 42.059 -0.849 0.000 0.896 146 L HN 0.429 nan 8.230 nan 0.000 0.432 147 H N -1.309 117.534 119.070 -0.378 0.000 2.343 147 H HA -0.148 4.412 4.556 0.006 0.000 0.303 147 H C 1.996 177.108 175.328 -0.360 0.000 1.068 147 H CA 1.850 57.679 56.048 -0.365 0.000 1.359 147 H CB 0.249 29.759 29.762 -0.420 0.000 1.402 147 H HN 0.266 nan 8.280 nan 0.000 0.515 148 Y N -0.075 120.148 120.300 -0.130 0.000 2.389 148 Y HA 0.051 4.604 4.550 0.006 0.000 0.292 148 Y C 2.953 178.819 175.900 -0.057 0.000 1.117 148 Y CA 0.865 58.912 58.100 -0.089 0.000 1.195 148 Y CB 0.234 38.736 38.460 0.070 0.000 1.076 148 Y HN 0.100 nan 8.280 nan 0.000 0.548 149 S N -0.553 115.220 115.700 0.122 0.000 2.458 149 S HA 0.092 4.566 4.470 0.006 0.000 0.223 149 S C 1.673 176.231 174.600 -0.070 0.000 1.019 149 S CA 0.830 59.087 58.200 0.096 0.000 0.937 149 S CB 0.081 63.397 63.200 0.192 0.000 0.788 149 S HN 0.291 nan 8.310 nan 0.000 0.511 150 I N 0.551 121.018 120.570 -0.171 0.000 3.136 150 I HA 0.033 4.206 4.170 0.006 0.000 0.262 150 I C 2.173 178.176 176.117 -0.191 0.000 1.132 150 I CA 0.720 61.901 61.300 -0.198 0.000 1.450 150 I CB -0.093 37.751 38.000 -0.260 0.000 1.315 150 I HN 0.246 nan 8.210 nan 0.000 0.460 151 S N 0.079 115.640 115.700 -0.232 0.000 2.486 151 S HA 0.046 4.520 4.470 0.006 0.000 0.220 151 S C 1.829 176.282 174.600 -0.245 0.000 1.011 151 S CA 0.113 58.183 58.200 -0.216 0.000 0.921 151 S CB -0.044 63.031 63.200 -0.208 0.000 0.785 151 S HN 0.184 nan 8.310 nan 0.000 0.517 152 M N 2.920 122.326 119.600 -0.323 0.000 2.156 152 M HA 0.224 4.708 4.480 0.006 0.000 0.264 152 M C -1.166 175.030 176.300 -0.174 0.000 1.067 152 M CA 0.975 56.087 55.300 -0.313 0.000 1.131 152 M CB -1.171 31.185 32.600 -0.407 0.000 1.368 152 M HN 0.262 nan 8.290 nan 0.000 0.416 153 P HA 0.119 nan 4.420 nan 0.000 0.204 153 P C 0.302 177.543 177.300 -0.098 0.000 1.215 153 P CA 0.805 63.843 63.100 -0.104 0.000 0.908 153 P CB 0.241 31.878 31.700 -0.106 0.000 0.738 166 Q N 1.581 121.390 119.800 0.015 0.000 2.418 166 Q HA 0.388 4.731 4.340 0.006 0.000 0.282 166 Q C -0.849 175.162 176.000 0.018 0.000 1.044 166 Q CA -0.918 54.899 55.803 0.023 0.000 0.813 166 Q CB 1.710 30.469 28.738 0.035 0.000 1.428 166 Q HN 0.129 nan 8.270 nan 0.000 0.402 167 T N -1.314 113.255 114.554 0.025 0.000 2.932 167 T HA 0.126 4.479 4.350 0.006 0.000 0.312 167 T C -1.482 173.226 174.700 0.012 0.000 1.071 167 T CA -0.836 61.275 62.100 0.018 0.000 1.128 167 T CB 0.161 69.049 68.868 0.033 0.000 0.984 167 T HN 0.514 nan 8.240 nan 0.000 0.549 168 P HA -0.144 nan 4.420 nan 0.000 0.217 168 P C 1.362 178.650 177.300 -0.020 0.000 1.148 168 P CA 1.150 64.222 63.100 -0.047 0.000 0.828 168 P CB 0.146 31.777 31.700 -0.115 0.000 0.783 169 K N 0.650 121.054 120.400 0.007 0.000 2.026 169 K HA -0.169 4.155 4.320 0.006 0.000 0.208 169 K C 2.336 179.039 176.600 0.171 0.000 1.048 169 K CA 1.546 57.862 56.287 0.047 0.000 0.929 169 K CB -0.174 32.370 32.500 0.073 0.000 0.713 169 K HN 0.201 nan 8.250 nan 0.000 0.439 170 Q N -0.511 119.378 119.800 0.149 0.000 2.435 170 Q HA -0.044 4.300 4.340 0.006 0.000 0.207 170 Q C 1.753 177.846 176.000 0.155 0.000 0.956 170 Q CA 0.262 56.166 55.803 0.168 0.000 0.917 170 Q CB 0.068 28.878 28.738 0.119 0.000 0.997 170 Q HN 0.137 nan 8.270 nan 0.000 0.497 171 R N 0.670 121.243 120.500 0.123 0.000 2.066 171 R HA -0.052 4.291 4.340 0.006 0.000 0.232 171 R C 2.250 178.662 176.300 0.186 0.000 1.131 171 R CA 0.931 57.103 56.100 0.120 0.000 0.955 171 R CB -0.512 29.823 30.300 0.058 0.000 0.851 171 R HN 0.299 nan 8.270 nan 0.000 0.432 172 L N 1.113 122.448 121.223 0.187 0.000 2.056 172 L HA -0.119 4.225 4.340 0.006 0.000 0.207 172 L C 2.230 179.367 176.870 0.445 0.000 1.078 172 L CA 1.317 56.315 54.840 0.263 0.000 0.749 172 L CB -0.585 41.567 42.059 0.154 0.000 0.901 172 L HN 0.074 nan 8.230 nan 0.000 0.433 173 L N -0.319 121.196 121.223 0.486 0.000 2.046 173 L HA -0.020 4.324 4.340 0.006 0.000 0.208 173 L C 2.306 179.303 176.870 0.212 0.000 1.077 173 L CA 2.076 57.118 54.840 0.337 0.000 0.747 173 L CB -1.312 40.901 42.059 0.256 0.000 0.896 173 L HN 0.293 nan 8.230 nan 0.000 0.432 174 G N -1.436 107.487 108.800 0.205 0.000 2.422 174 G HA2 -0.362 3.602 3.960 0.006 0.000 0.218 174 G HA3 -0.362 3.602 3.960 0.006 0.000 0.218 174 G C 1.377 176.379 174.900 0.169 0.000 1.146 174 G CA 0.708 45.897 45.100 0.149 0.000 0.769 174 G HN 0.640 nan 8.290 nan 0.000 0.547 175 W N 1.014 122.356 121.300 0.070 0.000 2.381 175 W HA 0.072 4.736 4.660 0.006 0.000 0.301 175 W C 2.293 178.847 176.519 0.059 0.000 1.205 175 W CA 1.036 58.418 57.345 0.061 0.000 1.285 175 W CB -0.065 29.437 29.460 0.069 0.000 1.133 175 W HN 0.155 nan 8.180 nan 0.000 0.521 176 I N 0.462 121.230 120.570 0.329 0.000 2.394 176 I HA -0.302 3.872 4.170 0.006 0.000 0.251 176 I C 2.428 178.514 176.117 -0.052 0.000 1.136 176 I CA 1.431 62.819 61.300 0.147 0.000 1.425 176 I CB -0.673 37.525 38.000 0.331 0.000 1.079 176 I HN 0.045 nan 8.210 nan 0.000 0.425 177 Q N 1.823 121.609 119.800 -0.023 0.000 2.061 177 Q HA -0.237 4.106 4.340 0.006 0.000 0.204 177 Q C 1.680 177.610 176.000 -0.116 0.000 0.984 177 Q CA 2.315 58.079 55.803 -0.066 0.000 0.846 177 Q CB -0.160 28.560 28.738 -0.029 0.000 0.902 177 Q HN 0.650 nan 8.270 nan 0.000 0.421 178 N N -1.009 117.596 118.700 -0.157 0.000 2.422 178 N HA -0.034 4.710 4.740 0.006 0.000 0.181 178 N C 0.920 176.282 175.510 -0.247 0.000 1.080 178 N CA 0.398 53.343 53.050 -0.176 0.000 0.893 178 N CB 0.030 38.428 38.487 -0.148 0.000 0.973 178 N HN 0.076 nan 8.380 nan 0.000 0.456 179 K N 0.408 120.591 120.400 -0.361 0.000 2.155 179 K HA 0.138 4.462 4.320 0.006 0.000 0.203 179 K C 0.163 176.624 176.600 -0.232 0.000 1.052 179 K CA 0.611 56.675 56.287 -0.373 0.000 0.948 179 K CB 0.141 32.306 32.500 -0.559 0.000 0.728 179 K HN 0.313 nan 8.250 nan 0.000 0.448 180 L N 2.109 123.212 121.223 -0.200 0.000 2.556 180 L HA 0.202 4.546 4.340 0.006 0.000 0.243 180 L C -1.884 174.909 176.870 -0.129 0.000 1.331 180 L CA -1.168 53.566 54.840 -0.176 0.000 0.927 180 L CB 1.377 43.303 42.059 -0.221 0.000 1.219 180 L HN -0.141 nan 8.230 nan 0.000 0.490 181 P HA -0.162 nan 4.420 nan 0.000 0.225 181 P C 1.147 178.418 177.300 -0.048 0.000 1.156 181 P CA 0.900 63.957 63.100 -0.071 0.000 0.787 181 P CB 0.297 31.961 31.700 -0.060 0.000 0.802 182 Q N -0.147 119.637 119.800 -0.026 0.000 2.435 182 Q HA 0.035 4.378 4.340 0.006 0.000 0.207 182 Q C 0.473 176.473 176.000 0.000 0.000 0.956 182 Q CA 0.551 56.359 55.803 0.007 0.000 0.917 182 Q CB -0.609 28.168 28.738 0.064 0.000 0.997 182 Q HN 0.307 nan 8.270 nan 0.000 0.497 183 L N 2.688 123.884 121.223 -0.045 0.000 2.334 183 L HA 0.446 4.789 4.340 0.006 0.000 0.276 183 L C -2.271 174.531 176.870 -0.114 0.000 1.014 183 L CA -2.307 52.484 54.840 -0.081 0.000 0.815 183 L CB 1.999 43.969 42.059 -0.147 0.000 1.268 183 L HN -0.105 nan 8.230 nan 0.000 0.428 184 P HA 0.326 nan 4.420 nan 0.000 0.234 184 P C -0.707 176.493 177.300 -0.167 0.000 1.799 184 P CA -0.265 62.766 63.100 -0.116 0.000 1.118 184 P CB 0.062 31.710 31.700 -0.087 0.000 1.827 185 I N 1.823 122.276 120.570 -0.195 0.000 2.342 185 I HA 0.199 4.372 4.170 0.006 0.000 0.291 185 I C 1.365 177.375 176.117 -0.178 0.000 1.010 185 I CA 0.581 61.727 61.300 -0.257 0.000 1.308 185 I CB 1.118 38.934 38.000 -0.308 0.000 1.400 185 I HN 0.141 nan 8.210 nan 0.000 0.488 186 T N 3.293 117.741 114.554 -0.176 0.000 3.057 186 T HA 0.185 4.539 4.350 0.006 0.000 0.254 186 T C 0.396 175.029 174.700 -0.112 0.000 0.965 186 T CA -0.195 61.840 62.100 -0.109 0.000 0.978 186 T CB 0.097 68.925 68.868 -0.067 0.000 1.169 186 T HN 0.687 nan 8.240 nan 0.000 0.489 187 N N 0.078 118.700 118.700 -0.131 0.000 2.577 187 N HA 0.396 5.139 4.740 0.006 0.000 0.285 187 N C -1.426 174.066 175.510 -0.030 0.000 1.309 187 N CA -0.723 52.304 53.050 -0.038 0.000 0.798 187 N CB 1.283 39.808 38.487 0.063 0.000 1.463 187 N HN -0.036 nan 8.380 nan 0.000 0.518 188 F N 0.261 120.397 119.950 0.310 0.000 2.942 188 F HA 0.280 4.810 4.527 0.006 0.000 0.324 188 F C 1.086 177.060 175.800 0.290 0.000 1.265 188 F CA -0.265 57.944 58.000 0.348 0.000 1.255 188 F CB 0.030 39.116 39.000 0.143 0.000 1.048 188 F HN 0.656 nan 8.300 nan 0.000 0.512 189 S N -1.333 114.655 115.700 0.479 0.000 5.058 189 S HA 0.181 4.654 4.470 0.006 0.000 0.145 189 S C 1.567 176.325 174.600 0.263 0.000 1.005 189 S CA -0.496 57.889 58.200 0.308 0.000 1.316 189 S CB 0.499 63.800 63.200 0.168 0.000 2.001 189 S HN 0.160 nan 8.310 nan 0.000 0.729 190 R N 1.562 122.140 120.500 0.129 0.000 2.115 190 R HA 0.068 4.411 4.340 0.006 0.000 0.230 190 R C 0.834 177.129 176.300 -0.009 0.000 1.111 190 R CA 1.523 57.654 56.100 0.051 0.000 0.976 190 R CB -0.468 29.836 30.300 0.007 0.000 0.870 190 R HN 0.487 nan 8.270 nan 0.000 0.445 191 D N -0.968 119.365 120.400 -0.111 0.000 2.384 191 D HA -0.149 4.494 4.640 0.006 0.000 0.222 191 D C 0.633 176.590 176.300 -0.571 0.000 0.976 191 D CA 0.928 54.679 54.000 -0.415 0.000 0.915 191 D CB -0.026 40.380 40.800 -0.658 0.000 0.896 191 D HN 0.371 nan 8.370 nan 0.000 0.523 192 W N -0.065 121.242 121.300 0.010 0.000 2.870 192 W HA 0.268 4.931 4.660 0.005 0.000 0.358 192 W C 1.953 178.502 176.519 0.048 0.000 1.043 192 W CA -0.445 56.920 57.345 0.034 0.000 1.692 192 W CB 0.058 29.551 29.460 0.055 0.000 1.100 192 W HN -0.140 nan 8.180 nan 0.000 0.557 193 Q N 0.661 120.573 119.800 0.187 0.000 2.167 193 Q HA -0.147 4.196 4.340 0.006 0.000 0.202 193 Q C 2.276 178.344 176.000 0.114 0.000 0.970 193 Q CA 1.970 57.852 55.803 0.132 0.000 0.855 193 Q CB -0.133 28.652 28.738 0.078 0.000 0.911 193 Q HN 0.298 nan 8.270 nan 0.000 0.438 194 S N -1.281 114.483 115.700 0.107 0.000 2.428 194 S HA 0.017 4.490 4.470 0.006 0.000 0.230 194 S C 1.633 176.336 174.600 0.172 0.000 1.014 194 S CA 0.852 59.122 58.200 0.117 0.000 0.957 194 S CB 0.116 63.380 63.200 0.106 0.000 0.784 194 S HN 0.532 nan 8.310 nan 0.000 0.499 195 G N 1.553 110.481 108.800 0.214 0.000 2.195 195 G HA2 -0.270 3.694 3.960 0.006 0.000 0.246 195 G HA3 -0.270 3.694 3.960 0.006 0.000 0.246 195 G C 1.090 176.233 174.900 0.405 0.000 0.984 195 G CA 0.293 45.564 45.100 0.285 0.000 0.633 195 G HN 0.415 nan 8.290 nan 0.000 0.525 196 R N 0.547 121.255 120.500 0.348 0.000 2.075 196 R HA 0.134 4.478 4.340 0.006 0.000 0.232 196 R C 2.985 179.374 176.300 0.148 0.000 1.126 196 R CA 1.823 58.144 56.100 0.368 0.000 0.963 196 R CB -0.760 29.725 30.300 0.307 0.000 0.858 196 R HN 0.712 nan 8.270 nan 0.000 0.435 197 A N 0.974 123.813 122.820 0.031 0.000 1.969 197 A HA -0.088 4.236 4.320 0.006 0.000 0.218 197 A C 2.215 179.838 177.584 0.064 0.000 1.169 197 A CA 0.911 52.848 52.037 -0.167 0.000 0.635 197 A CB -0.302 18.394 19.000 -0.507 0.000 0.810 197 A HN 0.093 nan 8.150 nan 0.000 0.445 198 L N -0.231 121.174 121.223 0.304 0.000 2.017 198 L HA -0.057 4.286 4.340 0.006 0.000 0.208 198 L C 2.784 179.780 176.870 0.211 0.000 1.073 198 L CA 1.908 56.945 54.840 0.328 0.000 0.745 198 L CB -0.962 41.324 42.059 0.377 0.000 0.894 198 L HN 0.392 nan 8.230 nan 0.000 0.432 199 G N -1.196 107.745 108.800 0.234 0.000 2.422 199 G HA2 -0.240 3.724 3.960 0.006 0.000 0.218 199 G HA3 -0.240 3.724 3.960 0.006 0.000 0.218 199 G C 1.709 176.408 174.900 -0.335 0.000 1.146 199 G CA 0.842 45.995 45.100 0.088 0.000 0.769 199 G HN 0.494 nan 8.290 nan 0.000 0.547 200 A N 0.372 122.744 122.820 -0.748 0.000 1.902 200 A HA 0.120 4.444 4.320 0.006 0.000 0.217 200 A C 2.372 179.583 177.584 -0.622 0.000 1.181 200 A CA 1.263 52.439 52.037 -1.435 0.000 0.623 200 A CB -0.440 17.454 19.000 -1.843 0.000 0.818 200 A HN 0.356 nan 8.150 nan 0.000 0.443 201 L N -0.266 120.783 121.223 -0.290 0.000 2.056 201 L HA -0.136 4.208 4.340 0.006 0.000 0.207 201 L C 2.494 179.403 176.870 0.064 0.000 1.078 201 L CA 1.377 56.156 54.840 -0.101 0.000 0.749 201 L CB -0.251 41.756 42.059 -0.087 0.000 0.901 201 L HN 0.273 nan 8.230 nan 0.000 0.433 202 V N -0.211 119.796 119.914 0.155 0.000 2.407 202 V HA -0.316 3.807 4.120 0.006 0.000 0.248 202 V C 2.026 178.220 176.094 0.167 0.000 1.055 202 V CA 2.195 64.669 62.300 0.291 0.000 1.049 202 V CB -0.477 31.548 31.823 0.336 0.000 0.662 202 V HN 0.506 nan 8.190 nan 0.000 0.455 203 D N -0.870 119.561 120.400 0.052 0.000 2.224 203 D HA -0.129 4.515 4.640 0.006 0.000 0.205 203 D C 2.335 178.652 176.300 0.028 0.000 0.965 203 D CA 1.144 55.173 54.000 0.049 0.000 0.852 203 D CB 0.005 40.835 40.800 0.050 0.000 0.947 203 D HN 0.311 nan 8.370 nan 0.000 0.494 204 S N -1.325 114.358 115.700 -0.029 0.000 2.383 204 S HA -0.145 4.328 4.470 0.006 0.000 0.227 204 S C 2.052 176.672 174.600 0.032 0.000 1.026 204 S CA 1.263 59.445 58.200 -0.030 0.000 0.981 204 S CB -0.550 62.588 63.200 -0.103 0.000 0.818 204 S HN 0.495 nan 8.310 nan 0.000 0.472 205 C N 1.165 120.529 119.300 0.106 0.000 2.450 205 C HA 0.534 4.998 4.460 0.006 0.000 0.279 205 C C 1.339 176.401 174.990 0.119 0.000 1.335 205 C CA 0.122 59.235 59.018 0.158 0.000 1.749 205 C CB -1.149 26.752 27.740 0.268 0.000 1.963 205 C HN 0.672 nan 8.230 nan 0.000 0.501 206 A N 0.333 123.218 122.820 0.108 0.000 2.768 206 A HA 0.549 4.873 4.320 0.006 0.000 0.298 206 A C -3.051 174.578 177.584 0.074 0.000 1.159 206 A CA -0.717 51.372 52.037 0.086 0.000 0.783 206 A CB 0.268 19.326 19.000 0.096 0.000 1.333 206 A HN 0.133 nan 8.150 nan 0.000 0.412 207 P HA 0.342 nan 4.420 nan 0.000 0.260 207 P C 1.148 178.477 177.300 0.049 0.000 1.207 207 P CA 1.886 65.021 63.100 0.058 0.000 0.780 207 P CB 0.770 32.497 31.700 0.045 0.000 0.789 208 G N 2.311 111.149 108.800 0.064 0.000 2.813 208 G HA2 -0.181 3.783 3.960 0.006 0.000 0.194 208 G HA3 -0.181 3.783 3.960 0.006 0.000 0.194 208 G C 0.809 175.750 174.900 0.069 0.000 1.010 208 G CA -0.245 44.884 45.100 0.048 0.000 0.771 208 G HN 0.419 nan 8.290 nan 0.000 0.485 209 L N 0.147 121.429 121.223 0.099 0.000 2.072 209 L HA 0.153 4.497 4.340 0.006 0.000 0.205 209 L C 1.039 178.034 176.870 0.208 0.000 1.079 209 L CA 1.342 56.272 54.840 0.150 0.000 0.752 209 L CB 0.013 42.185 42.059 0.188 0.000 0.906 209 L HN 0.377 nan 8.230 nan 0.000 0.436 210 C N -0.050 119.370 119.300 0.200 0.000 3.414 210 C HA 0.255 4.718 4.460 0.006 0.000 0.208 210 C C -1.092 174.001 174.990 0.172 0.000 1.422 210 C CA -0.940 58.215 59.018 0.228 0.000 1.437 210 C CB 0.191 28.061 27.740 0.217 0.000 1.850 210 C HN 0.224 nan 8.230 nan 0.000 0.481 211 P HA -0.079 nan 4.420 nan 0.000 0.221 211 P C 0.567 177.846 177.300 -0.035 0.000 1.150 211 P CA 1.674 64.827 63.100 0.089 0.000 0.800 211 P CB 0.160 31.896 31.700 0.060 0.000 0.787 212 D N -0.745 119.614 120.400 -0.070 0.000 2.587 212 D HA -0.052 4.591 4.640 0.006 0.000 0.233 212 D C 1.645 177.576 176.300 -0.614 0.000 1.213 212 D CA -0.779 53.092 54.000 -0.215 0.000 0.827 212 D CB -1.346 39.460 40.800 0.010 0.000 1.006 212 D HN 0.362 nan 8.370 nan 0.000 0.490 213 W N 0.546 121.322 121.300 -0.874 0.000 2.374 213 W HA -0.128 4.538 4.660 0.010 0.000 0.288 213 W C 0.847 176.898 176.519 -0.780 0.000 1.218 213 W CA 0.627 57.063 57.345 -1.516 0.000 1.245 213 W CB -0.720 28.131 29.460 -1.015 0.000 1.126 213 W HN -0.031 nan 8.180 nan 0.000 0.545 214 D N 1.634 121.210 120.400 -1.373 0.000 2.117 214 D HA -0.164 4.480 4.640 0.006 0.000 0.197 214 D C 1.690 177.715 176.300 -0.458 0.000 0.987 214 D CA 2.386 55.682 54.000 -1.173 0.000 0.829 214 D CB -0.163 39.907 40.800 -1.217 0.000 0.961 214 D HN 0.226 nan 8.370 nan 0.000 0.460 215 S N -0.613 114.891 115.700 -0.326 0.000 2.602 215 S HA 0.116 4.589 4.470 0.006 0.000 0.246 215 S C 0.098 174.792 174.600 0.157 0.000 1.009 215 S CA -0.910 57.243 58.200 -0.078 0.000 1.052 215 S CB -0.473 62.686 63.200 -0.069 0.000 0.778 215 S HN 0.095 nan 8.310 nan 0.000 0.455 216 W N 2.238 123.536 121.300 -0.004 0.000 2.251 216 W HA 0.424 5.083 4.660 -0.002 0.000 0.329 216 W C 0.282 176.822 176.519 0.036 0.000 1.234 216 W CA -1.578 55.794 57.345 0.044 0.000 1.228 216 W CB 0.134 29.657 29.460 0.106 0.000 1.135 216 W HN 0.176 nan 8.180 nan 0.000 0.576 217 D N 1.766 122.302 120.400 0.226 0.000 2.342 217 D HA 0.227 4.870 4.640 0.006 0.000 0.260 217 D C 1.055 177.427 176.300 0.119 0.000 1.278 217 D CA 0.195 54.267 54.000 0.120 0.000 0.910 217 D CB 1.022 41.855 40.800 0.056 0.000 1.079 217 D HN 0.379 nan 8.370 nan 0.000 0.496 218 A N 2.957 125.846 122.820 0.115 0.000 2.121 218 A HA -0.119 4.204 4.320 0.006 0.000 0.218 218 A C 1.849 179.473 177.584 0.068 0.000 1.154 218 A CA 1.349 53.449 52.037 0.105 0.000 0.679 218 A CB -0.271 18.781 19.000 0.086 0.000 0.795 218 A HN 0.540 nan 8.150 nan 0.000 0.458 219 S N -1.105 114.625 115.700 0.050 0.000 2.631 219 S HA 0.180 4.653 4.470 0.006 0.000 0.217 219 S C 0.512 175.126 174.600 0.022 0.000 0.958 219 S CA -0.119 58.099 58.200 0.032 0.000 0.920 219 S CB -0.095 63.118 63.200 0.023 0.000 0.776 219 S HN 0.459 nan 8.310 nan 0.000 0.517 220 K N 2.187 122.601 120.400 0.023 0.000 2.682 220 K HA 0.274 4.597 4.320 0.006 0.000 0.189 220 K C -2.289 174.313 176.600 0.003 0.000 1.062 220 K CA -1.962 54.325 56.287 -0.001 0.000 0.997 220 K CB 1.465 33.947 32.500 -0.029 0.000 1.405 220 K HN 0.150 nan 8.250 nan 0.000 0.588 221 P HA -0.127 nan 4.420 nan 0.000 0.215 221 P C 1.387 178.704 177.300 0.027 0.000 1.157 221 P CA 0.905 64.032 63.100 0.044 0.000 0.859 221 P CB 0.237 31.965 31.700 0.048 0.000 0.786 222 V N 0.342 120.261 119.914 0.008 0.000 2.427 222 V HA -0.174 3.950 4.120 0.006 0.000 0.248 222 V C 2.598 178.675 176.094 -0.028 0.000 1.051 222 V CA 2.477 64.776 62.300 -0.001 0.000 1.048 222 V CB -2.152 29.670 31.823 -0.003 0.000 0.666 222 V HN 0.165 nan 8.190 nan 0.000 0.456 223 T N 0.549 115.069 114.554 -0.057 0.000 2.746 223 T HA -0.156 4.198 4.350 0.006 0.000 0.267 223 T C 1.868 176.450 174.700 -0.197 0.000 1.039 223 T CA 1.655 63.688 62.100 -0.112 0.000 1.142 223 T CB -0.372 68.419 68.868 -0.127 0.000 0.866 223 T HN 0.446 nan 8.240 nan 0.000 0.444 224 N N 1.615 120.190 118.700 -0.208 0.000 2.084 224 N HA 0.005 4.748 4.740 0.006 0.000 0.190 224 N C 2.202 177.675 175.510 -0.062 0.000 1.030 224 N CA 1.382 54.246 53.050 -0.311 0.000 0.849 224 N CB -0.674 37.793 38.487 -0.033 0.000 1.012 224 N HN 0.424 nan 8.380 nan 0.000 0.423 225 A N 1.320 124.167 122.820 0.045 0.000 1.902 225 A HA -0.136 4.188 4.320 0.006 0.000 0.217 225 A C 2.294 179.922 177.584 0.074 0.000 1.181 225 A CA 1.474 53.574 52.037 0.104 0.000 0.623 225 A CB -0.535 18.513 19.000 0.080 0.000 0.818 225 A HN 0.260 nan 8.150 nan 0.000 0.443 226 R N -0.448 120.062 120.500 0.017 0.000 2.081 226 R HA -0.192 4.151 4.340 0.006 0.000 0.235 226 R C 2.140 178.463 176.300 0.038 0.000 1.131 226 R CA 1.850 57.960 56.100 0.016 0.000 0.960 226 R CB -0.204 30.090 30.300 -0.011 0.000 0.856 226 R HN 0.541 nan 8.270 nan 0.000 0.436 227 E N 0.279 120.479 120.200 -0.000 0.000 2.047 227 E HA -0.113 4.241 4.350 0.006 0.000 0.191 227 E C 1.676 178.393 176.600 0.194 0.000 0.987 227 E CA 1.774 58.198 56.400 0.040 0.000 0.799 227 E CB -0.269 29.355 29.700 -0.127 0.000 0.752 227 E HN 0.409 nan 8.360 nan 0.000 0.449 228 A N 0.370 123.356 122.820 0.277 0.000 1.877 228 A HA -0.135 4.189 4.320 0.006 0.000 0.216 228 A C 2.328 180.111 177.584 0.333 0.000 1.186 228 A CA 1.859 54.132 52.037 0.394 0.000 0.620 228 A CB -0.534 18.744 19.000 0.464 0.000 0.822 228 A HN 0.371 nan 8.150 nan 0.000 0.443 229 M N -1.347 118.416 119.600 0.272 0.000 2.394 229 M HA -0.115 4.368 4.480 0.006 0.000 0.264 229 M C 2.325 178.737 176.300 0.186 0.000 1.073 229 M CA 1.509 56.971 55.300 0.269 0.000 1.111 229 M CB -0.124 32.573 32.600 0.162 0.000 1.401 229 M HN 0.591 nan 8.290 nan 0.000 0.448 230 Q N 0.655 120.543 119.800 0.145 0.000 2.046 230 Q HA -0.164 4.180 4.340 0.006 0.000 0.200 230 Q C 2.052 178.118 176.000 0.110 0.000 0.975 230 Q CA 1.627 57.489 55.803 0.098 0.000 0.836 230 Q CB 0.000 28.791 28.738 0.088 0.000 0.896 230 Q HN 0.376 nan 8.270 nan 0.000 0.428 231 Q N -0.435 119.486 119.800 0.201 0.000 2.119 231 Q HA -0.069 4.275 4.340 0.006 0.000 0.201 231 Q C 2.008 178.148 176.000 0.235 0.000 0.972 231 Q CA 1.432 57.407 55.803 0.287 0.000 0.847 231 Q CB -0.394 28.548 28.738 0.340 0.000 0.903 231 Q HN 0.516 nan 8.270 nan 0.000 0.433 232 A N 1.114 124.055 122.820 0.202 0.000 1.969 232 A HA -0.186 4.138 4.320 0.006 0.000 0.218 232 A C 1.858 179.450 177.584 0.013 0.000 1.169 232 A CA 1.765 53.873 52.037 0.118 0.000 0.635 232 A CB -0.344 18.760 19.000 0.173 0.000 0.810 232 A HN 0.283 nan 8.150 nan 0.000 0.445 233 D N -0.256 120.156 120.400 0.020 0.000 2.137 233 D HA -0.097 4.546 4.640 0.006 0.000 0.202 233 D C 1.204 177.411 176.300 -0.155 0.000 0.970 233 D CA 1.245 55.216 54.000 -0.049 0.000 0.837 233 D CB -0.145 40.644 40.800 -0.018 0.000 0.981 233 D HN 0.312 nan 8.370 nan 0.000 0.475 234 D N -1.012 119.235 120.400 -0.255 0.000 2.149 234 D HA -0.076 4.567 4.640 0.006 0.000 0.201 234 D C 1.199 177.034 176.300 -0.775 0.000 0.972 234 D CA 0.833 54.441 54.000 -0.653 0.000 0.835 234 D CB -0.243 39.997 40.800 -0.934 0.000 0.966 234 D HN 0.471 nan 8.370 nan 0.000 0.476 235 W N -0.381 120.931 121.300 0.021 0.000 2.714 235 W HA 0.370 5.034 4.660 0.008 0.000 0.353 235 W C 1.426 177.947 176.519 0.002 0.000 0.999 235 W CA -0.259 57.096 57.345 0.018 0.000 1.629 235 W CB 0.556 30.038 29.460 0.037 0.000 1.106 235 W HN -0.182 nan 8.180 nan 0.000 0.545 236 L N -0.139 121.154 121.223 0.118 0.000 2.878 236 L HA 0.420 4.763 4.340 0.006 0.000 0.253 236 L C 1.599 178.431 176.870 -0.063 0.000 1.135 236 L CA 0.527 55.382 54.840 0.026 0.000 0.943 236 L CB 0.334 42.379 42.059 -0.024 0.000 1.307 236 L HN 0.059 nan 8.230 nan 0.000 0.545 237 G N 1.864 110.617 108.800 -0.078 0.000 2.198 237 G HA2 -0.279 3.685 3.960 0.006 0.000 0.257 237 G HA3 -0.279 3.685 3.960 0.006 0.000 0.257 237 G C 0.014 174.829 174.900 -0.142 0.000 1.042 237 G CA -0.021 45.016 45.100 -0.105 0.000 0.791 237 G HN 0.294 nan 8.290 nan 0.000 0.502 238 I N 2.398 122.863 120.570 -0.175 0.000 2.307 238 I HA 0.282 4.455 4.170 0.006 0.000 0.287 238 I C -1.623 174.460 176.117 -0.058 0.000 1.054 238 I CA -2.346 58.818 61.300 -0.228 0.000 1.218 238 I CB 1.340 39.026 38.000 -0.522 0.000 1.398 238 I HN -0.055 nan 8.210 nan 0.000 0.475 239 P HA 0.070 nan 4.420 nan 0.000 0.275 239 P C -0.990 176.435 177.300 0.209 0.000 1.228 239 P CA -0.440 62.690 63.100 0.050 0.000 0.786 239 P CB 0.623 32.317 31.700 -0.010 0.000 0.927 240 Q N 1.205 121.106 119.800 0.168 0.000 2.815 240 Q HA 0.085 4.428 4.340 0.006 0.000 0.235 240 Q C 1.325 177.405 176.000 0.133 0.000 1.354 240 Q CA -0.362 55.534 55.803 0.155 0.000 0.953 240 Q CB -0.183 28.581 28.738 0.044 0.000 1.613 240 Q HN 0.314 nan 8.270 nan 0.000 0.572 241 V N -0.309 119.753 119.914 0.247 0.000 2.759 241 V HA 0.007 4.131 4.120 0.006 0.000 0.256 241 V C 0.874 177.068 176.094 0.167 0.000 1.080 241 V CA 0.975 63.415 62.300 0.235 0.000 1.101 241 V CB -0.268 31.765 31.823 0.349 0.000 0.698 241 V HN 0.524 nan 8.190 nan 0.000 0.477 242 I N 1.421 122.027 120.570 0.059 0.000 2.569 242 I HA 0.538 4.711 4.170 0.006 0.000 0.296 242 I C 0.334 176.372 176.117 -0.131 0.000 1.028 242 I CA -0.377 60.896 61.300 -0.045 0.000 1.082 242 I CB 2.207 40.159 38.000 -0.080 0.000 1.264 242 I HN 0.314 nan 8.210 nan 0.000 0.429 243 T N 3.274 117.789 114.554 -0.066 0.000 2.922 243 T HA 0.426 4.779 4.350 0.006 0.000 0.285 243 T C -2.040 172.621 174.700 -0.066 0.000 1.005 243 T CA -1.664 60.401 62.100 -0.058 0.000 1.061 243 T CB 1.391 70.249 68.868 -0.018 0.000 1.007 243 T HN 0.334 nan 8.240 nan 0.000 0.502 244 P HA -0.139 nan 4.420 nan 0.000 0.216 244 P C 1.164 178.460 177.300 -0.008 0.000 1.154 244 P CA 1.235 64.319 63.100 -0.027 0.000 0.865 244 P CB 0.052 31.746 31.700 -0.011 0.000 0.789 245 E N -0.657 119.541 120.200 -0.004 0.000 2.204 245 E HA -0.152 4.202 4.350 0.006 0.000 0.194 245 E C 1.910 178.519 176.600 0.014 0.000 0.989 245 E CA 1.018 57.423 56.400 0.008 0.000 0.824 245 E CB -0.543 29.162 29.700 0.008 0.000 0.756 245 E HN 0.443 nan 8.360 nan 0.000 0.477 246 E N 0.102 120.306 120.200 0.007 0.000 2.076 246 E HA -0.027 4.326 4.350 0.006 0.000 0.190 246 E C 2.034 178.646 176.600 0.019 0.000 0.979 246 E CA 0.415 56.825 56.400 0.017 0.000 0.807 246 E CB -0.005 29.701 29.700 0.010 0.000 0.761 246 E HN 0.212 nan 8.360 nan 0.000 0.454 247 I N 1.073 121.644 120.570 0.001 0.000 2.394 247 I HA -0.180 3.993 4.170 0.006 0.000 0.251 247 I C 2.106 178.263 176.117 0.066 0.000 1.136 247 I CA 0.764 62.076 61.300 0.020 0.000 1.425 247 I CB 0.276 38.261 38.000 -0.026 0.000 1.079 247 I HN 0.025 nan 8.210 nan 0.000 0.425 248 V N -2.674 117.273 119.914 0.056 0.000 3.235 248 V HA 0.028 4.151 4.120 0.006 0.000 0.259 248 V C 1.023 177.144 176.094 0.045 0.000 1.133 248 V CA 0.047 62.387 62.300 0.067 0.000 1.128 248 V CB -0.829 31.030 31.823 0.059 0.000 0.757 248 V HN 0.255 nan 8.190 nan 0.000 0.469 249 D N 2.262 122.682 120.400 0.035 0.000 2.533 249 D HA 0.025 4.669 4.640 0.006 0.000 0.236 249 D C -1.508 174.788 176.300 -0.005 0.000 1.137 249 D CA -0.830 53.183 54.000 0.021 0.000 0.867 249 D CB 1.850 42.672 40.800 0.037 0.000 1.170 249 D HN 0.191 nan 8.370 nan 0.000 0.474 250 P HA -0.063 nan 4.420 nan 0.000 0.223 250 P C 0.144 177.350 177.300 -0.157 0.000 1.144 250 P CA 0.814 63.871 63.100 -0.071 0.000 0.783 250 P CB 0.274 31.931 31.700 -0.072 0.000 0.771 251 N N -0.989 117.589 118.700 -0.202 0.000 2.338 251 N HA 0.081 4.824 4.740 0.006 0.000 0.251 251 N C -0.438 174.932 175.510 -0.234 0.000 1.199 251 N CA -0.078 52.712 53.050 -0.434 0.000 0.879 251 N CB 0.512 38.465 38.487 -0.890 0.000 1.159 251 N HN -0.013 nan 8.380 nan 0.000 0.514 252 V N 0.467 120.338 119.914 -0.071 0.000 2.655 252 V HA 0.096 4.220 4.120 0.006 0.000 0.300 252 V C 0.733 176.832 176.094 0.008 0.000 1.044 252 V CA -0.875 61.434 62.300 0.017 0.000 1.095 252 V CB 0.467 32.319 31.823 0.049 0.000 0.952 252 V HN 0.203 nan 8.190 nan 0.000 0.485 253 D N 2.634 123.060 120.400 0.044 0.000 2.313 253 D HA 0.118 4.761 4.640 0.006 0.000 0.247 253 D C 0.568 176.905 176.300 0.061 0.000 1.094 253 D CA -0.569 53.448 54.000 0.028 0.000 0.925 253 D CB 1.862 42.649 40.800 -0.021 0.000 1.188 253 D HN 0.662 nan 8.370 nan 0.000 0.430 254 E N 0.038 120.302 120.200 0.107 0.000 2.153 254 E HA -0.187 4.166 4.350 0.006 0.000 0.194 254 E C 1.656 178.286 176.600 0.050 0.000 0.988 254 E CA 0.886 57.382 56.400 0.159 0.000 0.811 254 E CB -0.054 29.779 29.700 0.222 0.000 0.746 254 E HN 0.565 nan 8.360 nan 0.000 0.466 255 H N -0.461 118.462 119.070 -0.245 0.000 2.389 255 H HA -0.025 4.535 4.556 0.006 0.000 0.299 255 H C 2.359 177.613 175.328 -0.123 0.000 1.081 255 H CA 1.012 56.764 56.048 -0.492 0.000 1.345 255 H CB 0.281 29.488 29.762 -0.926 0.000 1.393 255 H HN 0.063 nan 8.280 nan 0.000 0.520 256 S N 0.327 116.069 115.700 0.071 0.000 2.355 256 S HA -0.107 4.367 4.470 0.006 0.000 0.222 256 S C 2.508 177.193 174.600 0.143 0.000 1.031 256 S CA 0.966 59.246 58.200 0.133 0.000 0.993 256 S CB -0.238 62.989 63.200 0.043 0.000 0.859 256 S HN 0.118 nan 8.310 nan 0.000 0.453 257 V N 2.079 122.046 119.914 0.087 0.000 2.358 257 V HA -0.164 3.960 4.120 0.006 0.000 0.246 257 V C 2.255 178.373 176.094 0.040 0.000 1.047 257 V CA 1.554 63.893 62.300 0.064 0.000 1.035 257 V CB -0.660 31.185 31.823 0.038 0.000 0.658 257 V HN 0.455 nan 8.190 nan 0.000 0.452 258 M N -0.111 119.451 119.600 -0.063 0.000 2.108 258 M HA -0.193 4.291 4.480 0.006 0.000 0.261 258 M C 2.301 178.597 176.300 -0.006 0.000 1.066 258 M CA 2.201 57.372 55.300 -0.215 0.000 1.107 258 M CB -0.721 31.689 32.600 -0.317 0.000 1.356 258 M HN 0.437 nan 8.290 nan 0.000 0.406 259 T N -0.556 114.083 114.554 0.142 0.000 2.684 259 T HA -0.228 4.125 4.350 0.006 0.000 0.267 259 T C 1.499 176.316 174.700 0.195 0.000 1.036 259 T CA 1.569 63.756 62.100 0.145 0.000 1.148 259 T CB -0.559 68.438 68.868 0.215 0.000 0.863 259 T HN 0.406 nan 8.240 nan 0.000 0.436 260 Y N 1.728 122.095 120.300 0.112 0.000 2.163 260 Y HA 0.039 4.592 4.550 0.005 0.000 0.288 260 Y C 1.982 177.998 175.900 0.193 0.000 1.136 260 Y CA 0.991 59.178 58.100 0.145 0.000 1.147 260 Y CB -0.509 38.022 38.460 0.118 0.000 0.987 260 Y HN 0.108 nan 8.280 nan 0.000 0.509 261 L N 0.030 121.273 121.223 0.034 0.000 2.291 261 L HA -0.139 4.205 4.340 0.006 0.000 0.214 261 L C 2.451 179.345 176.870 0.040 0.000 1.120 261 L CA 1.204 56.020 54.840 -0.038 0.000 0.799 261 L CB -0.774 41.201 42.059 -0.141 0.000 0.925 261 L HN 0.332 nan 8.230 nan 0.000 0.446 262 S N -0.898 114.795 115.700 -0.013 0.000 2.500 262 S HA -0.184 4.289 4.470 0.006 0.000 0.239 262 S C 1.651 176.205 174.600 -0.077 0.000 0.989 262 S CA 0.671 58.831 58.200 -0.066 0.000 0.951 262 S CB -0.234 62.926 63.200 -0.066 0.000 0.759 262 S HN 0.548 nan 8.310 nan 0.000 0.523 263 Q N -0.696 119.074 119.800 -0.051 0.000 2.424 263 Q HA 0.214 4.557 4.340 0.006 0.000 0.204 263 Q C 0.974 176.845 176.000 -0.216 0.000 0.933 263 Q CA 0.461 56.180 55.803 -0.140 0.000 0.929 263 Q CB -0.197 28.413 28.738 -0.214 0.000 1.037 263 Q HN 0.610 nan 8.270 nan 0.000 0.511 264 F N 0.916 120.705 119.950 -0.268 0.000 2.206 264 F HA -0.006 4.524 4.527 0.005 0.000 0.298 264 F C -0.665 174.954 175.800 -0.302 0.000 1.090 264 F CA 0.358 58.244 58.000 -0.190 0.000 1.323 264 F CB -1.104 37.880 39.000 -0.028 0.000 1.028 264 F HN 0.069 nan 8.300 nan 0.000 0.492 265 P HA -0.169 nan 4.420 nan 0.000 0.222 265 P C 0.876 178.044 177.300 -0.219 0.000 1.147 265 P CA 1.415 64.041 63.100 -0.790 0.000 0.790 265 P CB -0.087 30.952 31.700 -1.101 0.000 0.780 266 K N -1.707 118.592 120.400 -0.169 0.000 2.414 266 K HA 0.376 4.700 4.320 0.006 0.000 0.204 266 K C 0.366 176.928 176.600 -0.063 0.000 1.026 266 K CA -0.293 55.942 56.287 -0.086 0.000 1.108 266 K CB 0.001 32.447 32.500 -0.090 0.000 0.855 266 K HN -0.120 nan 8.250 nan 0.000 0.517 267 A N 1.826 124.605 122.820 -0.068 0.000 2.407 267 A HA 0.358 4.682 4.320 0.006 0.000 0.248 267 A C -0.319 177.259 177.584 -0.010 0.000 1.082 267 A CA -0.044 51.946 52.037 -0.078 0.000 0.785 267 A CB 0.399 19.312 19.000 -0.145 0.000 1.020 267 A HN 0.174 nan 8.150 nan 0.000 0.489 268 K N 1.331 121.725 120.400 -0.010 0.000 2.345 268 K HA 0.349 4.672 4.320 0.006 0.000 0.255 268 K C -1.264 175.364 176.600 0.046 0.000 0.934 268 K CA -0.847 55.454 56.287 0.023 0.000 0.801 268 K CB 1.835 34.344 32.500 0.016 0.000 1.137 268 K HN 0.582 nan 8.250 nan 0.000 0.424 269 L N 3.449 124.712 121.223 0.067 0.000 2.410 269 L HA 0.133 4.476 4.340 0.006 0.000 0.273 269 L C 0.008 176.943 176.870 0.109 0.000 1.144 269 L CA 0.593 55.491 54.840 0.096 0.000 0.863 269 L CB 0.134 42.242 42.059 0.081 0.000 1.140 269 L HN 0.384 nan 8.230 nan 0.000 0.463 270 K N 6.378 126.886 120.400 0.181 0.000 2.185 270 K HA 0.235 4.559 4.320 0.006 0.000 0.271 270 K C -1.552 175.153 176.600 0.175 0.000 1.013 270 K CA -1.312 55.105 56.287 0.216 0.000 0.943 270 K CB 0.612 33.326 32.500 0.357 0.000 0.998 270 K HN 0.466 nan 8.250 nan 0.000 0.468 271 P HA -0.157 nan 4.420 nan 0.000 0.216 271 P C 0.836 178.141 177.300 0.008 0.000 1.153 271 P CA 1.097 64.236 63.100 0.065 0.000 0.858 271 P CB 0.175 31.917 31.700 0.070 0.000 0.789 272 G N -1.195 107.635 108.800 0.049 0.000 3.262 272 G HA2 0.301 4.265 3.960 0.006 0.000 0.228 272 G HA3 0.301 4.265 3.960 0.006 0.000 0.228 272 G C 0.365 174.836 174.900 -0.714 0.000 1.197 272 G CA 0.100 45.123 45.100 -0.128 0.000 0.819 272 G HN 0.418 nan 8.290 nan 0.000 0.531 273 A N 1.505 123.840 122.820 -0.808 0.000 2.511 273 A HA 0.510 4.833 4.320 0.006 0.000 0.242 273 A C -1.960 175.156 177.584 -0.780 0.000 1.069 273 A CA -0.887 50.368 52.037 -1.303 0.000 0.763 273 A CB 0.315 18.954 19.000 -0.603 0.000 1.001 273 A HN 0.157 nan 8.150 nan 0.000 0.498 274 P HA 0.351 nan 4.420 nan 0.000 0.266 274 P C -1.088 176.093 177.300 -0.198 0.000 1.586 274 P CA 0.109 63.004 63.100 -0.341 0.000 1.088 274 P CB 0.122 31.688 31.700 -0.223 0.000 1.584 275 L N 4.799 125.934 121.223 -0.147 0.000 2.255 275 L HA 0.486 4.829 4.340 0.006 0.000 0.289 275 L C 1.183 178.033 176.870 -0.033 0.000 1.046 275 L CA -0.538 54.260 54.840 -0.069 0.000 0.816 275 L CB 0.580 42.604 42.059 -0.059 0.000 1.197 275 L HN 0.296 nan 8.230 nan 0.000 0.427 276 R N 3.247 123.745 120.500 -0.003 0.000 2.778 276 R HA 0.632 4.975 4.340 0.006 0.000 0.277 276 R C -2.407 173.905 176.300 0.020 0.000 0.977 276 R CA -1.672 54.434 56.100 0.009 0.000 0.950 276 R CB 1.503 31.816 30.300 0.021 0.000 1.165 276 R HN 0.168 nan 8.270 nan 0.000 0.474 277 P HA 0.094 nan 4.420 nan 0.000 0.232 277 P C -0.706 176.600 177.300 0.011 0.000 1.170 277 P CA 0.157 63.264 63.100 0.012 0.000 0.824 277 P CB 0.437 32.140 31.700 0.004 0.000 0.896 278 K N 0.000 120.409 120.400 0.015 0.000 2.780 278 K HA 0.000 4.324 4.320 0.006 0.000 0.191 278 K CA 0.000 56.296 56.287 0.015 0.000 0.838 278 K CB 0.000 32.517 32.500 0.028 0.000 1.064 278 K HN 0.000 nan 8.250 nan 0.000 0.543