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 1kps_1_C DATA FIRST_RESID 3 DATA SEQUENCE GIALSRLAQE RKAWRKDHPF GFVAVPTKNP DGTMNLMNWE CAIPGKKGTP DATA SEQUENCE WEGGLFKLRM LFKDDYPSSP PKCKFEPPLF HPNVYPSGTV CLSILEEDKD DATA SEQUENCE WRPAITIKQI LLGIQELLNE PNIQDPAQAE AYTIYCQNRV EYEKRVRAQA DATA SEQUENCE KKFAPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.906 174.900 0.010 0.000 0.946 3 G CA 0.000 45.108 45.100 0.013 0.000 0.502 4 I N 0.594 121.159 120.570 -0.008 0.000 3.528 4 I HA 0.289 4.459 4.170 0.000 0.000 0.298 4 I C 1.844 177.954 176.117 -0.011 0.000 1.281 4 I CA 0.619 61.908 61.300 -0.017 0.000 1.269 4 I CB 0.255 38.227 38.000 -0.045 0.000 1.013 4 I HN 0.343 nan 8.210 nan 0.000 0.512 5 A N 2.571 125.405 122.820 0.024 0.000 1.859 5 A HA -0.152 4.168 4.320 0.000 0.000 0.217 5 A C 2.250 179.893 177.584 0.098 0.000 1.198 5 A CA 1.916 54.011 52.037 0.097 0.000 0.629 5 A CB -0.907 18.174 19.000 0.135 0.000 0.830 5 A HN 0.598 nan 8.150 nan 0.000 0.446 6 L N 0.435 121.698 121.223 0.067 0.000 2.376 6 L HA -0.101 4.239 4.340 0.000 0.000 0.219 6 L C 2.837 179.734 176.870 0.046 0.000 1.133 6 L CA 1.108 55.981 54.840 0.056 0.000 0.816 6 L CB -0.334 41.750 42.059 0.043 0.000 0.933 6 L HN 0.664 nan 8.230 nan 0.000 0.449 7 S N -0.161 115.560 115.700 0.035 0.000 2.356 7 S HA -0.170 4.301 4.470 0.000 0.000 0.219 7 S C 2.070 176.693 174.600 0.037 0.000 1.036 7 S CA 0.373 58.589 58.200 0.028 0.000 0.965 7 S CB -0.273 62.935 63.200 0.013 0.000 0.864 7 S HN 0.210 nan 8.310 nan 0.000 0.471 8 R N 1.510 122.024 120.500 0.024 0.000 2.103 8 R HA 0.088 4.428 4.340 0.000 0.000 0.242 8 R C 2.182 178.538 176.300 0.094 0.000 1.142 8 R CA 1.635 57.752 56.100 0.028 0.000 0.960 8 R CB -1.097 29.162 30.300 -0.067 0.000 0.858 8 R HN 0.566 nan 8.270 nan 0.000 0.439 9 L N -0.607 120.680 121.223 0.107 0.000 2.201 9 L HA -0.004 4.336 4.340 0.000 0.000 0.212 9 L C 2.370 179.364 176.870 0.207 0.000 1.105 9 L CA 1.075 55.989 54.840 0.123 0.000 0.775 9 L CB -0.454 41.636 42.059 0.052 0.000 0.913 9 L HN 0.308 nan 8.230 nan 0.000 0.440 10 A N -0.686 122.205 122.820 0.118 0.000 2.016 10 A HA -0.191 4.129 4.320 0.000 0.000 0.217 10 A C 2.252 179.899 177.584 0.105 0.000 1.162 10 A CA 1.108 53.198 52.037 0.088 0.000 0.662 10 A CB -0.290 18.738 19.000 0.047 0.000 0.812 10 A HN 0.469 nan 8.150 nan 0.000 0.450 11 Q N -0.761 119.103 119.800 0.106 0.000 2.269 11 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 11 Q C 1.493 177.583 176.000 0.150 0.000 0.946 11 Q CA 0.848 56.713 55.803 0.103 0.000 0.877 11 Q CB 0.028 28.808 28.738 0.070 0.000 0.963 11 Q HN 0.563 nan 8.270 nan 0.000 0.472 12 E N 0.837 121.151 120.200 0.191 0.000 2.046 12 E HA -0.172 4.179 4.350 0.000 0.000 0.190 12 E C 1.921 178.754 176.600 0.387 0.000 0.982 12 E CA 0.817 57.360 56.400 0.238 0.000 0.800 12 E CB -0.217 29.557 29.700 0.124 0.000 0.756 12 E HN 0.338 nan 8.360 nan 0.000 0.449 13 R N 1.315 122.091 120.500 0.460 0.000 2.094 13 R HA -0.228 4.112 4.340 0.000 0.000 0.239 13 R C 2.266 178.725 176.300 0.265 0.000 1.137 13 R CA 2.169 58.471 56.100 0.336 0.000 0.943 13 R CB -0.092 30.244 30.300 0.060 0.000 0.850 13 R HN -0.121 nan 8.270 nan 0.000 0.433 14 K N 0.328 120.840 120.400 0.188 0.000 1.987 14 K HA -0.146 4.174 4.320 0.000 0.000 0.216 14 K C 1.903 178.607 176.600 0.174 0.000 1.051 14 K CA 2.229 58.603 56.287 0.145 0.000 0.942 14 K CB -0.732 31.831 32.500 0.105 0.000 0.722 14 K HN 0.343 nan 8.250 nan 0.000 0.444 15 A N 0.510 123.445 122.820 0.193 0.000 1.908 15 A HA -0.202 4.119 4.320 0.000 0.000 0.218 15 A C 2.244 179.977 177.584 0.248 0.000 1.181 15 A CA 1.686 53.836 52.037 0.187 0.000 0.627 15 A CB -1.185 17.920 19.000 0.175 0.000 0.818 15 A HN 0.729 nan 8.150 nan 0.000 0.445 16 W N 0.801 122.180 121.300 0.132 0.000 2.355 16 W HA -0.183 4.477 4.660 0.000 0.000 0.309 16 W C 2.239 178.842 176.519 0.140 0.000 1.206 16 W CA 1.830 59.258 57.345 0.139 0.000 1.284 16 W CB -0.387 29.165 29.460 0.154 0.000 1.145 16 W HN 0.330 nan 8.180 nan 0.000 0.502 17 R N 0.455 121.100 120.500 0.241 0.000 2.103 17 R HA -0.244 4.096 4.340 0.000 0.000 0.242 17 R C 2.444 178.803 176.300 0.099 0.000 1.142 17 R CA 2.311 58.489 56.100 0.129 0.000 0.960 17 R CB -0.593 29.788 30.300 0.135 0.000 0.858 17 R HN 0.145 nan 8.270 nan 0.000 0.439 18 K N 0.412 120.864 120.400 0.088 0.000 1.978 18 K HA -0.172 4.148 4.320 0.000 0.000 0.214 18 K C -0.126 176.480 176.600 0.011 0.000 1.049 18 K CA 1.808 58.125 56.287 0.050 0.000 0.939 18 K CB 0.024 32.554 32.500 0.050 0.000 0.721 18 K HN -0.012 nan 8.250 nan 0.000 0.441 19 D N 0.363 120.757 120.400 -0.011 0.000 2.479 19 D HA 0.134 4.774 4.640 0.000 0.000 0.246 19 D C -1.569 174.607 176.300 -0.207 0.000 1.336 19 D CA -0.673 53.265 54.000 -0.104 0.000 0.967 19 D CB 0.671 41.427 40.800 -0.073 0.000 1.275 19 D HN 0.393 nan 8.370 nan 0.000 0.577 20 H N 1.255 120.001 119.070 -0.540 0.000 2.768 20 H HA 0.635 5.191 4.556 0.000 0.000 0.371 20 H C -2.760 172.243 175.328 -0.540 0.000 1.151 20 H CA -2.151 53.356 56.048 -0.901 0.000 1.165 20 H CB 0.379 28.746 29.762 -2.325 0.000 1.722 20 H HN 0.111 nan 8.280 nan 0.000 0.543 21 P HA -0.094 nan 4.420 nan 0.000 0.266 21 P C -0.187 177.062 177.300 -0.085 0.000 1.180 21 P CA 0.092 62.973 63.100 -0.365 0.000 0.765 21 P CB 0.211 31.337 31.700 -0.957 0.000 0.806 22 F N 1.832 121.741 119.950 -0.069 0.000 2.563 22 F HA 0.313 4.840 4.527 0.000 0.000 0.363 22 F C 1.654 177.623 175.800 0.282 0.000 1.123 22 F CA 1.484 59.511 58.000 0.044 0.000 1.307 22 F CB -0.097 38.925 39.000 0.038 0.000 1.115 22 F HN 0.657 nan 8.300 nan 0.000 0.592 23 G N 4.274 112.660 108.800 -0.691 0.000 2.412 23 G HA2 -0.360 3.601 3.960 0.000 0.000 0.252 23 G HA3 -0.360 3.601 3.960 0.000 0.000 0.252 23 G C 0.401 175.347 174.900 0.076 0.000 1.038 23 G CA 0.295 45.142 45.100 -0.421 0.000 0.628 23 G HN 0.605 nan 8.290 nan 0.000 0.531 24 F N 0.491 120.497 119.950 0.093 0.000 2.490 24 F HA 0.529 5.056 4.527 0.000 0.000 0.336 24 F C 0.941 177.014 175.800 0.455 0.000 1.178 24 F CA -0.035 58.156 58.000 0.319 0.000 1.301 24 F CB 1.129 40.424 39.000 0.490 0.000 1.175 24 F HN 0.086 nan 8.300 nan 0.000 0.593 25 V N 0.554 120.827 119.914 0.598 0.000 2.888 25 V HA 0.815 4.935 4.120 0.000 0.000 0.309 25 V C -0.931 175.324 176.094 0.269 0.000 1.114 25 V CA -1.088 61.489 62.300 0.461 0.000 0.940 25 V CB 1.802 33.762 31.823 0.228 0.000 1.021 25 V HN 0.896 nan 8.190 nan 0.000 0.426 26 A N 3.461 126.353 122.820 0.121 0.000 2.599 26 A HA 0.686 5.006 4.320 0.000 0.000 0.300 26 A C -1.071 176.471 177.584 -0.069 0.000 1.151 26 A CA -0.186 51.747 52.037 -0.173 0.000 0.883 26 A CB 1.123 19.512 19.000 -1.019 0.000 1.480 26 A HN 1.716 nan 8.150 nan 0.000 0.401 27 V N -0.505 119.393 119.914 -0.027 0.000 2.588 27 V HA 0.818 4.938 4.120 0.000 0.000 0.304 27 V C -3.141 172.701 176.094 -0.420 0.000 1.042 27 V CA -2.720 59.431 62.300 -0.249 0.000 0.877 27 V CB 1.669 33.420 31.823 -0.119 0.000 0.996 27 V HN 0.410 nan 8.190 nan 0.000 0.425 28 P HA 0.179 nan 4.420 nan 0.000 0.264 28 P C 0.344 177.420 177.300 -0.375 0.000 1.193 28 P CA 0.589 63.116 63.100 -0.956 0.000 0.763 28 P CB 0.288 31.328 31.700 -1.100 0.000 0.810 29 T N 3.664 118.105 114.554 -0.187 0.000 2.855 29 T HA 0.049 4.399 4.350 0.000 0.000 0.322 29 T C 0.392 175.035 174.700 -0.095 0.000 1.088 29 T CA -0.037 62.011 62.100 -0.086 0.000 1.104 29 T CB 0.174 69.033 68.868 -0.015 0.000 0.996 29 T HN 0.269 nan 8.240 nan 0.000 0.549 30 K N 2.888 123.249 120.400 -0.064 0.000 2.240 30 K HA 0.255 4.575 4.320 0.000 0.000 0.271 30 K C -0.095 176.484 176.600 -0.034 0.000 1.018 30 K CA -0.809 55.444 56.287 -0.057 0.000 0.874 30 K CB 0.778 33.248 32.500 -0.051 0.000 1.098 30 K HN 0.442 nan 8.250 nan 0.000 0.458 31 N N 3.938 122.620 118.700 -0.030 0.000 2.441 31 N HA -0.009 4.731 4.740 0.000 0.000 0.251 31 N C -1.441 174.059 175.510 -0.015 0.000 1.242 31 N CA -1.103 51.937 53.050 -0.017 0.000 0.898 31 N CB 0.499 38.978 38.487 -0.014 0.000 1.100 31 N HN 0.381 nan 8.380 nan 0.000 0.443 32 P HA -0.207 nan 4.420 nan 0.000 0.218 32 P C 0.788 178.082 177.300 -0.009 0.000 1.146 32 P CA 1.252 64.347 63.100 -0.009 0.000 0.813 32 P CB 0.229 31.926 31.700 -0.005 0.000 0.778 33 D N -0.337 120.058 120.400 -0.009 0.000 2.178 33 D HA -0.128 4.512 4.640 0.000 0.000 0.201 33 D C 1.656 177.949 176.300 -0.012 0.000 0.980 33 D CA 2.108 56.103 54.000 -0.009 0.000 0.842 33 D CB -0.659 40.137 40.800 -0.008 0.000 0.948 33 D HN 0.327 nan 8.370 nan 0.000 0.472 34 G N -0.644 108.147 108.800 -0.016 0.000 2.705 34 G HA2 -0.192 3.768 3.960 0.000 0.000 0.193 34 G HA3 -0.192 3.768 3.960 0.000 0.000 0.193 34 G C 0.437 175.321 174.900 -0.027 0.000 1.015 34 G CA 0.370 45.458 45.100 -0.020 0.000 0.743 34 G HN 0.631 nan 8.290 nan 0.000 0.476 35 T N 1.581 116.119 114.554 -0.027 0.000 2.754 35 T HA 0.615 4.965 4.350 0.000 0.000 0.286 35 T C 0.991 175.661 174.700 -0.051 0.000 0.997 35 T CA -0.187 61.891 62.100 -0.036 0.000 0.982 35 T CB 0.241 69.093 68.868 -0.028 0.000 1.027 35 T HN 0.242 nan 8.240 nan 0.000 0.529 36 M N 3.430 122.987 119.600 -0.071 0.000 2.235 36 M HA 0.268 4.748 4.480 0.000 0.000 0.351 36 M C 0.412 176.661 176.300 -0.085 0.000 1.178 36 M CA -0.487 54.748 55.300 -0.108 0.000 1.143 36 M CB 0.404 32.904 32.600 -0.167 0.000 1.530 36 M HN 0.450 nan 8.290 nan 0.000 0.461 37 N N 3.472 122.121 118.700 -0.085 0.000 2.868 37 N HA 0.183 4.924 4.740 0.000 0.000 0.252 37 N C 0.386 175.889 175.510 -0.012 0.000 1.130 37 N CA -0.014 53.021 53.050 -0.026 0.000 1.026 37 N CB 0.178 38.668 38.487 0.004 0.000 1.335 37 N HN 0.754 nan 8.380 nan 0.000 0.516 38 L N 1.224 122.445 121.223 -0.004 0.000 2.551 38 L HA -0.141 4.199 4.340 0.000 0.000 0.230 38 L C 1.582 178.620 176.870 0.279 0.000 1.163 38 L CA 0.661 55.555 54.840 0.091 0.000 0.826 38 L CB -0.177 41.922 42.059 0.067 0.000 0.943 38 L HN 0.484 nan 8.230 nan 0.000 0.452 39 M N -1.651 118.087 119.600 0.230 0.000 2.486 39 M HA 0.094 4.574 4.480 0.000 0.000 0.264 39 M C 0.750 177.316 176.300 0.444 0.000 1.125 39 M CA 0.634 56.107 55.300 0.289 0.000 1.144 39 M CB -0.661 32.044 32.600 0.175 0.000 1.353 39 M HN 0.103 nan 8.290 nan 0.000 0.466 40 N N 0.052 118.977 118.700 0.374 0.000 2.407 40 N HA 0.197 4.938 4.740 0.000 0.000 0.277 40 N C -2.090 173.678 175.510 0.431 0.000 0.995 40 N CA -0.102 53.143 53.050 0.325 0.000 0.903 40 N CB 1.280 39.852 38.487 0.142 0.000 1.218 40 N HN -0.090 nan 8.380 nan 0.000 0.487 41 W N 1.237 122.566 121.300 0.048 0.000 2.781 41 W HA 0.484 5.144 4.660 0.000 0.000 0.345 41 W C 0.034 176.529 176.519 -0.039 0.000 1.085 41 W CA -0.636 56.710 57.345 0.001 0.000 1.198 41 W CB 0.996 30.466 29.460 0.017 0.000 1.423 41 W HN 0.259 nan 8.180 nan 0.000 0.532 42 E N 1.599 121.905 120.200 0.177 0.000 2.158 42 E HA 0.580 4.930 4.350 0.000 0.000 0.271 42 E C -0.810 175.843 176.600 0.089 0.000 0.911 42 E CA -0.460 55.996 56.400 0.094 0.000 0.767 42 E CB 1.446 31.179 29.700 0.055 0.000 1.120 42 E HN 0.285 nan 8.360 nan 0.000 0.405 43 C N 1.487 120.825 119.300 0.063 0.000 3.028 43 C HA 0.972 5.432 4.460 0.000 0.000 0.338 43 C C -0.445 174.590 174.990 0.075 0.000 1.366 43 C CA -0.714 58.338 59.018 0.057 0.000 1.610 43 C CB 1.317 29.057 27.740 0.000 0.000 2.063 43 C HN 0.825 nan 8.230 nan 0.000 0.463 44 A N 0.505 123.376 122.820 0.084 0.000 2.513 44 A HA 0.827 5.147 4.320 0.000 0.000 0.296 44 A C -1.459 176.092 177.584 -0.055 0.000 1.052 44 A CA -0.203 51.873 52.037 0.065 0.000 0.714 44 A CB 0.668 19.705 19.000 0.062 0.000 1.279 44 A HN 0.758 nan 8.150 nan 0.000 0.397 45 I N 2.739 123.251 120.570 -0.096 0.000 2.465 45 I HA 0.422 4.592 4.170 0.000 0.000 0.291 45 I C -2.680 173.306 176.117 -0.218 0.000 1.014 45 I CA -2.288 58.738 61.300 -0.457 0.000 1.093 45 I CB 3.020 40.887 38.000 -0.222 0.000 1.267 45 I HN 0.333 nan 8.210 nan 0.000 0.431 46 P HA 0.205 nan 4.420 nan 0.000 0.294 46 P C -0.055 177.349 177.300 0.172 0.000 1.294 46 P CA -0.312 62.761 63.100 -0.044 0.000 0.827 46 P CB 1.137 32.824 31.700 -0.021 0.000 0.992 47 G N 2.904 111.929 108.800 0.374 0.000 2.321 47 G HA2 -0.005 3.955 3.960 0.000 0.000 0.237 47 G HA3 -0.005 3.955 3.960 0.000 0.000 0.237 47 G C -0.081 175.007 174.900 0.314 0.000 1.282 47 G CA -0.188 45.196 45.100 0.473 0.000 0.886 47 G HN 0.432 nan 8.290 nan 0.000 0.528 48 K N 1.229 121.787 120.400 0.263 0.000 2.436 48 K HA 0.084 4.405 4.320 0.000 0.000 0.275 48 K C 0.752 177.486 176.600 0.223 0.000 0.999 48 K CA -0.178 56.244 56.287 0.226 0.000 0.980 48 K CB 0.389 32.990 32.500 0.168 0.000 0.919 48 K HN 0.473 nan 8.250 nan 0.000 0.484 49 K N 2.046 122.562 120.400 0.194 0.000 2.350 49 K HA 0.118 4.438 4.320 0.000 0.000 0.279 49 K C 0.675 177.361 176.600 0.145 0.000 1.027 49 K CA 1.070 57.457 56.287 0.166 0.000 0.969 49 K CB 0.571 33.157 32.500 0.144 0.000 0.954 49 K HN 0.768 nan 8.250 nan 0.000 0.474 50 G N 1.984 110.865 108.800 0.135 0.000 2.317 50 G HA2 -0.306 3.654 3.960 0.000 0.000 0.227 50 G HA3 -0.306 3.654 3.960 0.000 0.000 0.227 50 G C 0.155 175.140 174.900 0.142 0.000 1.042 50 G CA 0.306 45.477 45.100 0.119 0.000 0.623 50 G HN 0.885 nan 8.290 nan 0.000 0.509 51 T N 0.105 114.772 114.554 0.188 0.000 2.910 51 T HA 0.607 4.957 4.350 0.000 0.000 0.293 51 T C -0.691 174.174 174.700 0.275 0.000 1.015 51 T CA -0.758 61.495 62.100 0.256 0.000 1.094 51 T CB 2.170 71.229 68.868 0.318 0.000 0.968 51 T HN 0.102 nan 8.240 nan 0.000 0.521 52 P HA -0.062 nan 4.420 nan 0.000 0.229 52 P C 0.256 177.568 177.300 0.020 0.000 1.150 52 P CA 0.840 63.992 63.100 0.087 0.000 0.765 52 P CB -0.153 31.546 31.700 -0.002 0.000 0.783 53 W N 0.598 121.963 121.300 0.108 0.000 3.003 53 W HA 0.189 4.849 4.660 0.000 0.000 0.257 53 W C 1.032 177.694 176.519 0.239 0.000 1.308 53 W CA -0.262 57.183 57.345 0.166 0.000 1.529 53 W CB -0.570 28.948 29.460 0.096 0.000 1.115 53 W HN 0.007 nan 8.180 nan 0.000 0.659 54 E N 0.424 120.834 120.200 0.349 0.000 2.568 54 E HA 0.179 4.529 4.350 0.000 0.000 0.262 54 E C 1.483 178.194 176.600 0.185 0.000 0.961 54 E CA 1.421 57.972 56.400 0.251 0.000 0.945 54 E CB 0.230 30.041 29.700 0.185 0.000 0.924 54 E HN 0.311 nan 8.360 nan 0.000 0.467 55 G N 2.723 111.614 108.800 0.151 0.000 2.299 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 55 G C 0.482 175.377 174.900 -0.009 0.000 1.027 55 G CA -0.026 45.119 45.100 0.076 0.000 0.619 55 G HN 0.906 nan 8.290 nan 0.000 0.513 56 G N 0.043 108.825 108.800 -0.029 0.000 2.432 56 G HA2 0.543 4.503 3.960 0.000 0.000 0.257 56 G HA3 0.543 4.503 3.960 0.000 0.000 0.257 56 G C -0.100 174.370 174.900 -0.717 0.000 1.238 56 G CA -0.402 44.426 45.100 -0.452 0.000 0.838 56 G HN 0.674 nan 8.290 nan 0.000 0.547 57 L N 2.151 122.973 121.223 -0.670 0.000 2.277 57 L HA 0.366 4.706 4.340 0.000 0.000 0.284 57 L C -0.836 175.773 176.870 -0.435 0.000 1.028 57 L CA -0.515 54.086 54.840 -0.398 0.000 0.835 57 L CB 0.798 42.755 42.059 -0.169 0.000 1.215 57 L HN 0.397 nan 8.230 nan 0.000 0.425 58 F N 2.883 122.913 119.950 0.133 0.000 2.361 58 F HA 0.391 4.918 4.527 0.000 0.000 0.364 58 F C 0.491 176.443 175.800 0.253 0.000 1.120 58 F CA -0.785 57.332 58.000 0.196 0.000 1.102 58 F CB 0.962 40.018 39.000 0.093 0.000 1.183 58 F HN 0.280 nan 8.300 nan 0.000 0.476 59 K N 5.229 125.883 120.400 0.423 0.000 2.174 59 K HA 0.763 5.083 4.320 0.000 0.000 0.275 59 K C -0.665 176.141 176.600 0.343 0.000 1.015 59 K CA -0.713 55.753 56.287 0.298 0.000 0.933 59 K CB 1.643 34.271 32.500 0.214 0.000 1.025 59 K HN 0.666 nan 8.250 nan 0.000 0.463 60 L N -1.122 120.182 121.223 0.135 0.000 2.469 60 L HA 0.626 4.966 4.340 0.000 0.000 0.256 60 L C -1.113 175.723 176.870 -0.057 0.000 1.006 60 L CA -1.268 53.551 54.840 -0.036 0.000 0.832 60 L CB 2.074 43.892 42.059 -0.401 0.000 1.421 60 L HN 0.531 nan 8.230 nan 0.000 0.410 61 R N 2.328 122.772 120.500 -0.094 0.000 2.514 61 R HA 0.675 5.015 4.340 0.000 0.000 0.301 61 R C -1.388 174.811 176.300 -0.167 0.000 0.962 61 R CA -0.737 55.320 56.100 -0.072 0.000 0.882 61 R CB 1.730 32.011 30.300 -0.031 0.000 1.143 61 R HN 0.846 nan 8.270 nan 0.000 0.452 62 M N 6.177 125.682 119.600 -0.159 0.000 2.101 62 M HA 0.306 4.787 4.480 0.000 0.000 0.340 62 M C -1.151 174.936 176.300 -0.356 0.000 1.057 62 M CA -0.633 54.432 55.300 -0.390 0.000 0.984 62 M CB 1.482 33.779 32.600 -0.506 0.000 1.560 62 M HN 0.446 nan 8.290 nan 0.000 0.435 63 L N 4.782 125.722 121.223 -0.471 0.000 2.294 63 L HA 0.504 4.844 4.340 0.000 0.000 0.283 63 L C -1.037 175.553 176.870 -0.465 0.000 1.015 63 L CA -0.385 54.280 54.840 -0.292 0.000 0.831 63 L CB 0.560 42.505 42.059 -0.190 0.000 1.217 63 L HN 0.489 nan 8.230 nan 0.000 0.420 64 F N 2.256 122.077 119.950 -0.215 0.000 2.399 64 F HA 0.477 5.004 4.527 0.000 0.000 0.334 64 F C 0.739 176.469 175.800 -0.116 0.000 1.097 64 F CA -0.487 57.352 58.000 -0.269 0.000 1.076 64 F CB 1.096 39.879 39.000 -0.362 0.000 1.162 64 F HN 0.343 nan 8.300 nan 0.000 0.495 65 K N 1.210 121.656 120.400 0.077 0.000 2.419 65 K HA 0.223 4.543 4.320 0.000 0.000 0.246 65 K C 0.279 176.972 176.600 0.154 0.000 1.037 65 K CA -0.826 55.509 56.287 0.079 0.000 0.982 65 K CB 0.763 33.276 32.500 0.022 0.000 1.283 65 K HN 0.511 nan 8.250 nan 0.000 0.500 66 D N 1.042 121.510 120.400 0.113 0.000 2.234 66 D HA -0.112 4.528 4.640 0.000 0.000 0.205 66 D C 0.850 177.230 176.300 0.132 0.000 0.962 66 D CA 1.097 55.168 54.000 0.119 0.000 0.855 66 D CB 0.041 40.886 40.800 0.075 0.000 0.951 66 D HN 0.421 nan 8.370 nan 0.000 0.500 67 D N 0.386 120.858 120.400 0.121 0.000 2.182 67 D HA -0.185 4.455 4.640 0.000 0.000 0.201 67 D C 0.995 177.402 176.300 0.179 0.000 0.986 67 D CA 0.476 54.547 54.000 0.118 0.000 0.847 67 D CB -0.456 40.399 40.800 0.092 0.000 0.942 67 D HN 0.270 nan 8.370 nan 0.000 0.467 68 Y N 1.996 122.358 120.300 0.104 0.000 2.805 68 Y HA 0.005 4.555 4.550 0.000 0.000 0.337 68 Y C -1.680 174.306 175.900 0.143 0.000 1.252 68 Y CA -1.444 56.758 58.100 0.169 0.000 1.515 68 Y CB 0.769 39.356 38.460 0.211 0.000 1.305 68 Y HN -0.179 nan 8.280 nan 0.000 0.600 69 P HA -0.006 nan 4.420 nan 0.000 0.247 69 P C 0.942 178.361 177.300 0.198 0.000 1.225 69 P CA 1.140 63.956 63.100 -0.472 0.000 0.768 69 P CB 0.349 31.726 31.700 -0.538 0.000 1.020 70 S N -0.935 114.877 115.700 0.187 0.000 2.368 70 S HA -0.047 4.423 4.470 0.000 0.000 0.224 70 S C 1.191 176.058 174.600 0.446 0.000 1.029 70 S CA 0.993 59.337 58.200 0.239 0.000 0.988 70 S CB -0.467 62.811 63.200 0.130 0.000 0.838 70 S HN 0.339 nan 8.310 nan 0.000 0.462 71 S N 1.628 117.539 115.700 0.351 0.000 2.681 71 S HA 0.627 5.097 4.470 0.000 0.000 0.299 71 S C -3.015 171.472 174.600 -0.188 0.000 1.113 71 S CA -1.702 56.565 58.200 0.112 0.000 1.013 71 S CB 1.921 65.132 63.200 0.018 0.000 1.076 71 S HN 0.041 nan 8.310 nan 0.000 0.534 72 P HA 0.525 nan 4.420 nan 0.000 0.281 72 P C -2.747 174.080 177.300 -0.788 0.000 1.281 72 P CA -1.815 60.419 63.100 -1.442 0.000 0.811 72 P CB 0.207 30.909 31.700 -1.663 0.000 1.154 73 P HA 0.301 nan 4.420 nan 0.000 0.281 73 P C -0.856 176.050 177.300 -0.656 0.000 1.281 73 P CA -0.530 62.008 63.100 -0.937 0.000 0.811 73 P CB 1.079 31.792 31.700 -1.644 0.000 1.154 74 K N 0.766 120.834 120.400 -0.553 0.000 2.419 74 K HA 0.334 4.654 4.320 0.000 0.000 0.244 74 K C -1.038 175.340 176.600 -0.371 0.000 1.045 74 K CA -0.509 55.553 56.287 -0.375 0.000 1.004 74 K CB -0.294 32.050 32.500 -0.259 0.000 1.376 74 K HN 0.413 nan 8.250 nan 0.000 0.460 75 C N 4.054 123.121 119.300 -0.388 0.000 2.566 75 C HA 0.300 4.760 4.460 0.000 0.000 0.393 75 C C -0.040 174.754 174.990 -0.326 0.000 1.309 75 C CA -0.725 58.064 59.018 -0.382 0.000 1.801 75 C CB -0.784 26.704 27.740 -0.420 0.000 2.493 75 C HN 0.645 nan 8.230 nan 0.000 0.575 76 K N 2.368 122.605 120.400 -0.273 0.000 2.426 76 K HA 0.442 4.762 4.320 0.000 0.000 0.254 76 K C -0.938 175.580 176.600 -0.136 0.000 0.936 76 K CA -0.263 55.919 56.287 -0.176 0.000 0.801 76 K CB 1.638 34.093 32.500 -0.076 0.000 1.139 76 K HN 0.536 nan 8.250 nan 0.000 0.424 77 F N 2.353 122.302 119.950 -0.001 0.000 2.495 77 F HA 0.042 4.569 4.527 0.000 0.000 0.365 77 F C 0.678 176.530 175.800 0.086 0.000 1.090 77 F CA 0.289 58.313 58.000 0.040 0.000 1.235 77 F CB 0.724 39.739 39.000 0.024 0.000 1.119 77 F HN 0.313 nan 8.300 nan 0.000 0.562 78 E N 6.059 126.475 120.200 0.361 0.000 2.235 78 E HA 0.244 4.594 4.350 0.000 0.000 0.252 78 E C -2.420 174.376 176.600 0.327 0.000 0.886 78 E CA -1.957 54.600 56.400 0.263 0.000 0.767 78 E CB 1.483 31.280 29.700 0.162 0.000 1.205 78 E HN 0.298 nan 8.360 nan 0.000 0.421 79 P HA 0.218 nan 4.420 nan 0.000 0.276 79 P C -2.575 174.916 177.300 0.319 0.000 1.261 79 P CA -1.681 61.600 63.100 0.302 0.000 0.800 79 P CB -0.021 31.845 31.700 0.276 0.000 1.066 80 P HA 0.101 nan 4.420 nan 0.000 0.268 80 P C -0.165 177.217 177.300 0.137 0.000 1.204 80 P CA 0.493 63.722 63.100 0.216 0.000 0.768 80 P CB 0.570 32.377 31.700 0.178 0.000 0.842 81 L N 2.885 124.111 121.223 0.006 0.000 2.431 81 L HA 0.420 4.760 4.340 0.000 0.000 0.260 81 L C 0.768 177.666 176.870 0.046 0.000 1.098 81 L CA -0.996 53.752 54.840 -0.153 0.000 0.800 81 L CB 0.308 42.007 42.059 -0.600 0.000 1.210 81 L HN 0.292 nan 8.230 nan 0.000 0.465 82 F N 2.312 122.211 119.950 -0.086 0.000 2.350 82 F HA 0.386 4.913 4.527 0.000 0.000 0.365 82 F C -0.388 175.486 175.800 0.124 0.000 1.122 82 F CA 0.034 58.037 58.000 0.004 0.000 1.139 82 F CB -0.108 38.850 39.000 -0.070 0.000 1.220 82 F HN 0.318 nan 8.300 nan 0.000 0.499 83 H N 8.211 127.067 119.070 -0.357 0.000 3.156 83 H HA 0.179 4.735 4.556 0.000 0.000 0.319 83 H C -2.532 172.676 175.328 -0.199 0.000 1.067 83 H CA -1.257 54.661 56.048 -0.216 0.000 1.417 83 H CB 2.481 32.210 29.762 -0.055 0.000 2.050 83 H HN 0.315 nan 8.280 nan 0.000 0.473 84 P HA -0.142 nan 4.420 nan 0.000 0.218 84 P C 0.144 177.421 177.300 -0.039 0.000 1.146 84 P CA 1.343 64.342 63.100 -0.168 0.000 0.820 84 P CB 0.274 31.809 31.700 -0.275 0.000 0.778 85 N N -0.880 117.969 118.700 0.248 0.000 2.279 85 N HA 0.177 4.917 4.740 0.000 0.000 0.226 85 N C -0.789 174.668 175.510 -0.089 0.000 1.126 85 N CA -0.314 52.756 53.050 0.033 0.000 0.846 85 N CB 0.562 39.084 38.487 0.058 0.000 1.050 85 N HN -0.052 nan 8.380 nan 0.000 0.502 86 V N 1.561 121.462 119.914 -0.020 0.000 2.443 86 V HA 0.250 4.370 4.120 0.000 0.000 0.293 86 V C -0.374 175.730 176.094 0.016 0.000 1.021 86 V CA -0.943 61.348 62.300 -0.015 0.000 0.848 86 V CB 0.374 32.255 31.823 0.098 0.000 0.998 86 V HN 0.160 nan 8.190 nan 0.000 0.424 87 Y N 5.114 125.437 120.300 0.038 0.000 2.511 87 Y HA 0.073 4.623 4.550 0.000 0.000 0.347 87 Y C -1.085 174.846 175.900 0.052 0.000 1.257 87 Y CA -1.029 57.088 58.100 0.029 0.000 1.469 87 Y CB 0.423 38.886 38.460 0.006 0.000 1.353 87 Y HN 0.463 nan 8.280 nan 0.000 0.617 88 P HA -0.172 nan 4.420 nan 0.000 0.225 88 P C 1.119 178.498 177.300 0.133 0.000 1.148 88 P CA 1.861 65.056 63.100 0.157 0.000 0.779 88 P CB 0.088 31.861 31.700 0.122 0.000 0.780 89 S N -2.092 113.688 115.700 0.132 0.000 2.461 89 S HA 0.157 4.627 4.470 0.000 0.000 0.228 89 S C 1.776 176.446 174.600 0.115 0.000 1.005 89 S CA 0.865 59.115 58.200 0.083 0.000 0.942 89 S CB -1.052 62.158 63.200 0.016 0.000 0.776 89 S HN 0.260 nan 8.310 nan 0.000 0.514 90 G N 0.203 109.106 108.800 0.171 0.000 2.179 90 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 90 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 90 G C 0.148 175.143 174.900 0.158 0.000 0.990 90 G CA 0.011 45.229 45.100 0.196 0.000 0.646 90 G HN 0.606 nan 8.290 nan 0.000 0.517 91 T N 1.057 115.703 114.554 0.152 0.000 2.918 91 T HA 0.481 4.832 4.350 0.000 0.000 0.302 91 T C 0.556 175.289 174.700 0.055 0.000 1.045 91 T CA 0.150 62.309 62.100 0.098 0.000 1.114 91 T CB 2.204 71.181 68.868 0.182 0.000 0.965 91 T HN 0.535 nan 8.240 nan 0.000 0.540 92 V N 2.290 122.149 119.914 -0.091 0.000 2.394 92 V HA 0.286 4.406 4.120 0.000 0.000 0.282 92 V C 0.146 176.142 176.094 -0.163 0.000 1.031 92 V CA -0.868 61.335 62.300 -0.161 0.000 0.881 92 V CB 1.163 32.814 31.823 -0.286 0.000 0.982 92 V HN 1.014 nan 8.190 nan 0.000 0.451 93 C N 6.534 125.712 119.300 -0.204 0.000 2.273 93 C HA 0.798 5.258 4.460 0.000 0.000 0.328 93 C C -0.190 174.709 174.990 -0.152 0.000 1.275 93 C CA -0.393 58.510 59.018 -0.192 0.000 1.704 93 C CB 0.179 27.744 27.740 -0.292 0.000 2.326 93 C HN 0.735 nan 8.230 nan 0.000 0.517 94 L N 3.097 124.250 121.223 -0.117 0.000 2.513 94 L HA 0.393 4.733 4.340 0.000 0.000 0.261 94 L C 1.039 177.881 176.870 -0.047 0.000 0.945 94 L CA 0.261 55.051 54.840 -0.085 0.000 0.848 94 L CB 1.826 43.831 42.059 -0.091 0.000 1.334 94 L HN 0.661 nan 8.230 nan 0.000 0.407 95 S N 3.404 119.090 115.700 -0.023 0.000 2.378 95 S HA -0.235 4.235 4.470 0.000 0.000 0.229 95 S C 1.695 176.326 174.600 0.052 0.000 1.052 95 S CA 2.405 60.610 58.200 0.008 0.000 1.084 95 S CB -0.689 62.518 63.200 0.012 0.000 0.950 95 S HN 0.738 nan 8.310 nan 0.000 0.440 96 I N -1.029 119.587 120.570 0.077 0.000 3.083 96 I HA 0.078 4.249 4.170 0.000 0.000 0.273 96 I C 0.893 177.124 176.117 0.189 0.000 1.297 96 I CA 1.104 62.520 61.300 0.193 0.000 1.452 96 I CB -0.414 37.711 38.000 0.208 0.000 1.078 96 I HN 0.137 nan 8.210 nan 0.000 0.484 97 L N 1.965 123.187 121.223 -0.003 0.000 2.978 97 L HA 0.427 4.767 4.340 0.000 0.000 0.239 97 L C -0.470 176.297 176.870 -0.171 0.000 1.293 97 L CA 0.197 54.933 54.840 -0.173 0.000 1.085 97 L CB -0.327 41.613 42.059 -0.199 0.000 1.432 97 L HN 0.336 nan 8.230 nan 0.000 0.512 98 E N -0.576 119.586 120.200 -0.065 0.000 2.311 98 E HA 0.132 4.483 4.350 0.000 0.000 0.281 98 E C -0.161 176.483 176.600 0.074 0.000 0.905 98 E CA -0.348 56.030 56.400 -0.036 0.000 0.778 98 E CB 1.954 31.648 29.700 -0.010 0.000 1.240 98 E HN 0.103 nan 8.360 nan 0.000 0.410 99 E N 1.478 121.708 120.200 0.051 0.000 2.031 99 E HA -0.168 4.183 4.350 0.000 0.000 0.193 99 E C 0.279 176.953 176.600 0.123 0.000 0.994 99 E CA 0.899 57.395 56.400 0.159 0.000 0.800 99 E CB 0.104 29.869 29.700 0.108 0.000 0.752 99 E HN 0.435 nan 8.360 nan 0.000 0.447 100 D N 0.839 121.278 120.400 0.065 0.000 2.489 100 D HA 0.017 4.657 4.640 0.000 0.000 0.264 100 D C 0.388 176.716 176.300 0.046 0.000 1.294 100 D CA 0.902 54.930 54.000 0.047 0.000 0.938 100 D CB 0.124 40.939 40.800 0.025 0.000 0.985 100 D HN 0.102 nan 8.370 nan 0.000 0.492 101 K N -1.008 119.435 120.400 0.071 0.000 1.646 101 K HA 0.034 4.354 4.320 0.000 0.000 0.290 101 K C -0.557 176.089 176.600 0.078 0.000 0.812 101 K CA -0.572 55.751 56.287 0.059 0.000 0.389 101 K CB 0.306 32.832 32.500 0.043 0.000 2.951 101 K HN -0.311 nan 8.250 nan 0.000 1.045 102 D N 1.130 121.580 120.400 0.083 0.000 2.324 102 D HA 0.004 4.644 4.640 0.000 0.000 0.235 102 D C -0.473 175.913 176.300 0.143 0.000 1.095 102 D CA 0.027 54.076 54.000 0.081 0.000 0.871 102 D CB 0.071 40.904 40.800 0.055 0.000 0.906 102 D HN 0.179 nan 8.370 nan 0.000 0.522 103 W N 1.515 122.809 121.300 -0.010 0.000 2.030 103 W HA 0.388 5.048 4.660 0.000 0.000 0.360 103 W C -0.242 176.280 176.519 0.005 0.000 1.370 103 W CA -0.283 57.061 57.345 -0.002 0.000 1.433 103 W CB 0.614 30.075 29.460 0.002 0.000 1.204 103 W HN -0.218 nan 8.180 nan 0.000 0.649 104 R N 1.309 121.003 120.500 -1.344 0.000 2.753 104 R HA 0.104 4.444 4.340 0.000 0.000 0.272 104 R C -2.187 173.185 176.300 -1.546 0.000 1.034 104 R CA -1.221 54.241 56.100 -1.062 0.000 0.869 104 R CB 1.805 31.785 30.300 -0.532 0.000 1.264 104 R HN 0.099 nan 8.270 nan 0.000 0.481 105 P HA -0.083 nan 4.420 nan 0.000 0.214 105 P C 1.003 178.061 177.300 -0.402 0.000 1.162 105 P CA 1.645 64.461 63.100 -0.474 0.000 0.874 105 P CB 0.152 31.708 31.700 -0.240 0.000 0.784 106 A N 0.212 122.840 122.820 -0.320 0.000 1.929 106 A HA -0.221 4.100 4.320 0.000 0.000 0.221 106 A C 1.266 178.742 177.584 -0.179 0.000 1.211 106 A CA 1.192 53.107 52.037 -0.203 0.000 0.657 106 A CB -1.974 16.925 19.000 -0.170 0.000 0.827 106 A HN 0.140 nan 8.150 nan 0.000 0.462 107 I N 0.571 120.960 120.570 -0.301 0.000 2.906 107 I HA -0.033 4.137 4.170 0.000 0.000 0.302 107 I C 0.890 177.029 176.117 0.037 0.000 1.220 107 I CA 0.535 61.733 61.300 -0.169 0.000 1.441 107 I CB 0.221 38.052 38.000 -0.283 0.000 1.336 107 I HN 0.340 nan 8.210 nan 0.000 0.565 108 T N 5.575 120.193 114.554 0.106 0.000 2.952 108 T HA 0.411 4.761 4.350 0.000 0.000 0.286 108 T C 1.367 176.174 174.700 0.178 0.000 1.024 108 T CA -0.689 61.513 62.100 0.169 0.000 1.029 108 T CB 1.017 69.968 68.868 0.139 0.000 1.094 108 T HN 0.439 nan 8.240 nan 0.000 0.515 109 I N 1.763 122.412 120.570 0.131 0.000 2.143 109 I HA -0.257 3.913 4.170 0.000 0.000 0.245 109 I C 2.719 178.892 176.117 0.094 0.000 1.068 109 I CA 1.855 63.164 61.300 0.015 0.000 1.326 109 I CB -0.327 37.555 38.000 -0.197 0.000 1.028 109 I HN 0.767 nan 8.210 nan 0.000 0.412 110 K N 0.860 121.403 120.400 0.239 0.000 2.044 110 K HA -0.281 4.039 4.320 0.000 0.000 0.210 110 K C 2.126 178.839 176.600 0.189 0.000 1.049 110 K CA 1.955 58.444 56.287 0.336 0.000 0.927 110 K CB -0.143 32.557 32.500 0.332 0.000 0.713 110 K HN 0.399 nan 8.250 nan 0.000 0.443 111 Q N 0.246 120.132 119.800 0.142 0.000 2.170 111 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 111 Q C 2.139 178.205 176.000 0.109 0.000 0.976 111 Q CA 1.428 57.295 55.803 0.106 0.000 0.858 111 Q CB -0.053 28.738 28.738 0.088 0.000 0.907 111 Q HN 0.423 nan 8.270 nan 0.000 0.433 112 I N 0.363 121.004 120.570 0.117 0.000 2.110 112 I HA -0.286 3.884 4.170 0.000 0.000 0.236 112 I C 2.130 178.284 176.117 0.062 0.000 1.068 112 I CA 1.086 62.431 61.300 0.073 0.000 1.333 112 I CB -0.341 37.670 38.000 0.018 0.000 1.054 112 I HN 0.211 nan 8.210 nan 0.000 0.402 113 L N 0.419 121.701 121.223 0.099 0.000 2.129 113 L HA -0.257 4.083 4.340 0.000 0.000 0.212 113 L C 2.521 179.581 176.870 0.317 0.000 1.087 113 L CA 1.354 56.316 54.840 0.204 0.000 0.757 113 L CB -0.547 41.728 42.059 0.360 0.000 0.896 113 L HN 0.349 nan 8.230 nan 0.000 0.434 114 L N -0.839 120.527 121.223 0.238 0.000 2.072 114 L HA -0.059 4.281 4.340 0.000 0.000 0.205 114 L C 2.664 179.610 176.870 0.126 0.000 1.079 114 L CA 1.142 56.099 54.840 0.195 0.000 0.752 114 L CB -0.893 41.218 42.059 0.087 0.000 0.906 114 L HN 0.266 nan 8.230 nan 0.000 0.436 115 G N 0.248 109.097 108.800 0.081 0.000 2.432 115 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 115 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 115 G C 1.555 176.457 174.900 0.002 0.000 1.135 115 G CA 0.539 45.661 45.100 0.037 0.000 0.767 115 G HN 0.303 nan 8.290 nan 0.000 0.550 116 I N 0.189 120.760 120.570 0.002 0.000 2.439 116 I HA -0.135 4.035 4.170 0.000 0.000 0.251 116 I C 2.744 178.829 176.117 -0.054 0.000 1.139 116 I CA 1.148 62.413 61.300 -0.058 0.000 1.438 116 I CB -0.204 37.743 38.000 -0.088 0.000 1.085 116 I HN 0.273 nan 8.210 nan 0.000 0.427 117 Q N 1.361 121.190 119.800 0.048 0.000 2.167 117 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 117 Q C 2.138 178.110 176.000 -0.046 0.000 0.970 117 Q CA 1.496 57.327 55.803 0.047 0.000 0.855 117 Q CB 0.007 28.903 28.738 0.264 0.000 0.911 117 Q HN 0.490 nan 8.270 nan 0.000 0.438 118 E N -0.065 120.126 120.200 -0.015 0.000 2.152 118 E HA -0.171 4.179 4.350 0.000 0.000 0.192 118 E C 1.961 178.506 176.600 -0.091 0.000 0.983 118 E CA 0.624 57.005 56.400 -0.032 0.000 0.818 118 E CB 0.049 29.749 29.700 0.001 0.000 0.758 118 E HN 0.366 nan 8.360 nan 0.000 0.467 119 L N 1.198 122.348 121.223 -0.122 0.000 2.093 119 L HA -0.128 4.212 4.340 0.000 0.000 0.208 119 L C 2.137 178.891 176.870 -0.193 0.000 1.085 119 L CA 1.298 56.053 54.840 -0.140 0.000 0.755 119 L CB -0.474 41.478 42.059 -0.178 0.000 0.904 119 L HN 0.187 nan 8.230 nan 0.000 0.435 120 L N -0.521 120.412 121.223 -0.482 0.000 2.013 120 L HA -0.295 4.046 4.340 0.000 0.000 0.212 120 L C 2.281 178.636 176.870 -0.859 0.000 1.073 120 L CA 2.161 56.380 54.840 -1.035 0.000 0.753 120 L CB -0.724 40.328 42.059 -1.677 0.000 0.890 120 L HN 0.493 nan 8.230 nan 0.000 0.432 121 N N -0.582 117.796 118.700 -0.537 0.000 2.325 121 N HA -0.025 4.715 4.740 0.000 0.000 0.182 121 N C -0.032 175.505 175.510 0.046 0.000 1.088 121 N CA 0.084 53.071 53.050 -0.105 0.000 0.879 121 N CB 0.572 39.057 38.487 -0.003 0.000 0.983 121 N HN 0.355 nan 8.380 nan 0.000 0.471 122 E N 1.906 122.098 120.200 -0.013 0.000 3.167 122 E HA 0.237 4.587 4.350 0.000 0.000 0.212 122 E C -2.511 174.074 176.600 -0.025 0.000 1.143 122 E CA -1.736 54.664 56.400 0.001 0.000 1.002 122 E CB 1.405 31.104 29.700 -0.001 0.000 1.315 122 E HN 0.307 nan 8.360 nan 0.000 0.422 123 P HA -0.055 nan 4.420 nan 0.000 0.271 123 P C -0.602 176.604 177.300 -0.156 0.000 1.218 123 P CA -0.107 62.913 63.100 -0.134 0.000 0.780 123 P CB 0.705 32.136 31.700 -0.448 0.000 0.901 124 N N 2.797 121.432 118.700 -0.109 0.000 2.555 124 N HA 0.052 4.792 4.740 0.000 0.000 0.244 124 N C 1.187 176.614 175.510 -0.139 0.000 1.114 124 N CA -0.607 52.381 53.050 -0.104 0.000 0.963 124 N CB 0.004 38.444 38.487 -0.079 0.000 1.276 124 N HN 0.158 nan 8.380 nan 0.000 0.510 125 I N 2.488 122.962 120.570 -0.160 0.000 2.361 125 I HA -0.257 3.913 4.170 0.000 0.000 0.251 125 I C 2.050 178.152 176.117 -0.025 0.000 1.133 125 I CA 1.343 62.574 61.300 -0.115 0.000 1.413 125 I CB -0.845 37.085 38.000 -0.118 0.000 1.073 125 I HN 0.699 nan 8.210 nan 0.000 0.424 126 Q N -0.184 119.589 119.800 -0.045 0.000 2.291 126 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 126 Q C 0.200 176.130 176.000 -0.116 0.000 0.976 126 Q CA 1.011 56.786 55.803 -0.047 0.000 0.875 126 Q CB -0.027 28.690 28.738 -0.034 0.000 0.927 126 Q HN 0.362 nan 8.270 nan 0.000 0.450 127 D N 0.091 120.401 120.400 -0.150 0.000 2.405 127 D HA 0.222 4.862 4.640 0.000 0.000 0.264 127 D C -2.669 173.491 176.300 -0.232 0.000 1.240 127 D CA -2.095 51.796 54.000 -0.181 0.000 0.893 127 D CB 0.981 41.708 40.800 -0.122 0.000 1.198 127 D HN -0.165 nan 8.370 nan 0.000 0.514 128 P HA 0.278 nan 4.420 nan 0.000 0.270 128 P C -0.149 176.985 177.300 -0.275 0.000 1.223 128 P CA -0.241 62.653 63.100 -0.342 0.000 0.785 128 P CB 1.441 32.781 31.700 -0.601 0.000 0.923 129 A N 1.265 123.919 122.820 -0.277 0.000 2.259 129 A HA 0.132 4.452 4.320 0.000 0.000 0.213 129 A C 0.457 177.993 177.584 -0.079 0.000 1.209 129 A CA 0.451 52.230 52.037 -0.429 0.000 0.910 129 A CB -0.158 18.328 19.000 -0.856 0.000 0.946 129 A HN 0.654 nan 8.150 nan 0.000 0.497 130 Q N -2.491 117.284 119.800 -0.042 0.000 2.379 130 Q HA 0.774 5.115 4.340 0.000 0.000 0.278 130 Q C 0.270 176.316 176.000 0.076 0.000 1.068 130 Q CA -0.312 55.525 55.803 0.057 0.000 0.816 130 Q CB 1.840 30.622 28.738 0.074 0.000 1.387 130 Q HN 0.075 nan 8.270 nan 0.000 0.413 131 A N 1.654 124.538 122.820 0.107 0.000 1.873 131 A HA -0.204 4.116 4.320 0.000 0.000 0.215 131 A C 1.871 179.560 177.584 0.175 0.000 1.186 131 A CA 1.774 53.897 52.037 0.144 0.000 0.616 131 A CB -0.629 18.441 19.000 0.117 0.000 0.823 131 A HN 0.982 nan 8.150 nan 0.000 0.442 132 E N -0.157 120.140 120.200 0.161 0.000 2.017 132 E HA -0.133 4.217 4.350 0.000 0.000 0.193 132 E C 2.190 178.925 176.600 0.224 0.000 0.997 132 E CA 1.174 57.697 56.400 0.205 0.000 0.804 132 E CB -0.293 29.557 29.700 0.250 0.000 0.757 132 E HN 0.490 nan 8.360 nan 0.000 0.448 133 A N 0.231 123.093 122.820 0.070 0.000 1.908 133 A HA -0.219 4.101 4.320 0.000 0.000 0.218 133 A C 2.091 179.690 177.584 0.024 0.000 1.181 133 A CA 1.637 53.542 52.037 -0.219 0.000 0.627 133 A CB -1.008 17.578 19.000 -0.690 0.000 0.818 133 A HN 0.598 nan 8.150 nan 0.000 0.445 134 Y N 1.300 121.559 120.300 -0.069 0.000 2.097 134 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 134 Y C 2.693 178.613 175.900 0.034 0.000 1.152 134 Y CA 2.295 60.361 58.100 -0.057 0.000 1.136 134 Y CB -1.012 37.414 38.460 -0.058 0.000 0.975 134 Y HN 0.316 nan 8.280 nan 0.000 0.498 135 T N 1.473 116.019 114.554 -0.015 0.000 2.607 135 T HA -0.261 4.089 4.350 0.000 0.000 0.267 135 T C 2.037 176.707 174.700 -0.050 0.000 1.049 135 T CA 2.527 64.582 62.100 -0.075 0.000 1.162 135 T CB -0.667 68.237 68.868 0.060 0.000 0.863 135 T HN 0.395 nan 8.240 nan 0.000 0.424 136 I N -0.208 120.420 120.570 0.096 0.000 2.335 136 I HA -0.187 3.984 4.170 0.000 0.000 0.251 136 I C 2.234 178.419 176.117 0.112 0.000 1.129 136 I CA 1.388 62.785 61.300 0.161 0.000 1.402 136 I CB -0.417 37.797 38.000 0.357 0.000 1.069 136 I HN 0.272 nan 8.210 nan 0.000 0.424 137 Y N 1.188 121.421 120.300 -0.111 0.000 2.181 137 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 137 Y C 2.671 178.389 175.900 -0.304 0.000 1.146 137 Y CA 1.772 59.629 58.100 -0.405 0.000 1.164 137 Y CB -0.234 37.818 38.460 -0.680 0.000 0.982 137 Y HN 0.210 nan 8.280 nan 0.000 0.515 138 C N 0.036 119.221 119.300 -0.192 0.000 2.518 138 C HA -0.095 4.366 4.460 0.000 0.000 0.279 138 C C 2.011 176.894 174.990 -0.180 0.000 1.279 138 C CA 0.870 59.758 59.018 -0.217 0.000 1.703 138 C CB -1.108 26.451 27.740 -0.301 0.000 2.072 138 C HN 0.545 nan 8.230 nan 0.000 0.487 139 Q N 0.906 120.625 119.800 -0.135 0.000 2.247 139 Q HA 0.195 4.535 4.340 0.000 0.000 0.205 139 Q C -0.126 175.835 176.000 -0.065 0.000 0.896 139 Q CA 0.257 56.008 55.803 -0.086 0.000 0.950 139 Q CB -0.046 28.657 28.738 -0.058 0.000 1.054 139 Q HN 0.531 nan 8.270 nan 0.000 0.482 140 N N 0.502 119.153 118.700 -0.083 0.000 3.565 140 N HA 0.024 4.764 4.740 0.000 0.000 0.139 140 N C -0.061 175.421 175.510 -0.046 0.000 1.179 140 N CA 0.077 53.098 53.050 -0.047 0.000 1.876 140 N CB 0.257 38.743 38.487 -0.002 0.000 1.640 140 N HN -0.020 nan 8.380 nan 0.000 0.702 141 R N 0.031 120.450 120.500 -0.134 0.000 2.119 141 R HA -0.029 4.311 4.340 0.000 0.000 0.246 141 R C 1.512 177.816 176.300 0.006 0.000 1.146 141 R CA 2.171 58.180 56.100 -0.152 0.000 0.962 141 R CB -0.713 29.447 30.300 -0.233 0.000 0.863 141 R HN 0.271 nan 8.270 nan 0.000 0.442 142 V N 0.570 120.477 119.914 -0.011 0.000 2.252 142 V HA -0.287 3.834 4.120 0.000 0.000 0.249 142 V C 2.307 178.415 176.094 0.023 0.000 1.056 142 V CA 2.399 64.702 62.300 0.005 0.000 1.022 142 V CB -0.609 31.207 31.823 -0.011 0.000 0.641 142 V HN 0.441 nan 8.190 nan 0.000 0.445 143 E N -0.755 119.462 120.200 0.030 0.000 2.077 143 E HA -0.263 4.087 4.350 0.000 0.000 0.193 143 E C 2.012 178.649 176.600 0.061 0.000 0.989 143 E CA 1.748 58.163 56.400 0.025 0.000 0.800 143 E CB -0.540 29.179 29.700 0.031 0.000 0.746 143 E HN 0.686 nan 8.360 nan 0.000 0.452 144 Y N 1.414 121.735 120.300 0.035 0.000 2.128 144 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 144 Y C 1.864 177.821 175.900 0.095 0.000 1.154 144 Y CA 2.452 60.643 58.100 0.152 0.000 1.149 144 Y CB -0.227 38.311 38.460 0.129 0.000 0.976 144 Y HN 0.131 nan 8.280 nan 0.000 0.505 145 E N 0.276 120.542 120.200 0.109 0.000 2.033 145 E HA -0.310 4.040 4.350 0.000 0.000 0.199 145 E C 2.206 178.732 176.600 -0.123 0.000 1.011 145 E CA 1.706 58.105 56.400 -0.002 0.000 0.815 145 E CB -0.323 29.402 29.700 0.042 0.000 0.755 145 E HN 0.432 nan 8.360 nan 0.000 0.451 146 K N 1.285 121.628 120.400 -0.095 0.000 2.015 146 K HA -0.246 4.075 4.320 0.000 0.000 0.216 146 K C 2.241 178.713 176.600 -0.212 0.000 1.052 146 K CA 1.852 58.062 56.287 -0.127 0.000 0.937 146 K CB -0.072 32.370 32.500 -0.097 0.000 0.719 146 K HN -0.051 nan 8.250 nan 0.000 0.446 147 R N 0.094 120.420 120.500 -0.290 0.000 2.127 147 R HA -0.107 4.233 4.340 0.000 0.000 0.238 147 R C 2.288 178.308 176.300 -0.466 0.000 1.134 147 R CA 1.382 57.206 56.100 -0.460 0.000 0.975 147 R CB -0.290 29.518 30.300 -0.820 0.000 0.865 147 R HN 0.113 nan 8.270 nan 0.000 0.447 148 V N 0.983 120.620 119.914 -0.462 0.000 2.295 148 V HA -0.269 3.851 4.120 0.000 0.000 0.246 148 V C 2.288 178.045 176.094 -0.563 0.000 1.049 148 V CA 1.811 63.745 62.300 -0.609 0.000 1.024 148 V CB -0.453 30.948 31.823 -0.703 0.000 0.648 148 V HN 0.329 nan 8.190 nan 0.000 0.447 149 R N 0.187 120.469 120.500 -0.364 0.000 2.092 149 R HA -0.034 4.306 4.340 0.000 0.000 0.231 149 R C 2.432 178.633 176.300 -0.166 0.000 1.119 149 R CA 1.334 57.292 56.100 -0.237 0.000 0.970 149 R CB -0.607 29.606 30.300 -0.146 0.000 0.864 149 R HN 0.520 nan 8.270 nan 0.000 0.440 150 A N 1.099 123.816 122.820 -0.172 0.000 1.972 150 A HA -0.218 4.102 4.320 0.000 0.000 0.219 150 A C 2.063 179.605 177.584 -0.069 0.000 1.169 150 A CA 1.204 53.172 52.037 -0.114 0.000 0.635 150 A CB -0.385 18.533 19.000 -0.137 0.000 0.810 150 A HN 0.339 nan 8.150 nan 0.000 0.446 151 Q N -0.999 118.721 119.800 -0.132 0.000 2.245 151 Q HA 0.018 4.358 4.340 0.000 0.000 0.201 151 Q C 2.051 178.109 176.000 0.097 0.000 0.955 151 Q CA 0.982 56.760 55.803 -0.041 0.000 0.870 151 Q CB -0.190 28.411 28.738 -0.227 0.000 0.945 151 Q HN 0.639 nan 8.270 nan 0.000 0.461 152 A N 0.625 123.440 122.820 -0.008 0.000 1.975 152 A HA -0.086 4.234 4.320 0.000 0.000 0.215 152 A C 1.914 179.553 177.584 0.091 0.000 1.170 152 A CA 0.951 53.073 52.037 0.142 0.000 0.656 152 A CB -0.211 18.808 19.000 0.032 0.000 0.821 152 A HN 0.229 nan 8.150 nan 0.000 0.449 153 K N 0.160 120.584 120.400 0.040 0.000 2.103 153 K HA -0.108 4.212 4.320 0.000 0.000 0.204 153 K C 2.092 178.717 176.600 0.041 0.000 1.052 153 K CA 1.442 57.742 56.287 0.022 0.000 0.945 153 K CB -0.142 32.355 32.500 -0.005 0.000 0.722 153 K HN 0.417 nan 8.250 nan 0.000 0.443 154 K N -0.008 120.450 120.400 0.098 0.000 1.985 154 K HA -0.124 4.196 4.320 0.000 0.000 0.210 154 K C 1.060 177.689 176.600 0.048 0.000 1.047 154 K CA 1.446 57.786 56.287 0.089 0.000 0.932 154 K CB -0.131 32.480 32.500 0.186 0.000 0.716 154 K HN 0.043 nan 8.250 nan 0.000 0.439 155 F N 1.143 121.048 119.950 -0.075 0.000 2.703 155 F HA 0.206 4.733 4.527 0.000 0.000 0.299 155 F C 0.371 175.994 175.800 -0.295 0.000 1.229 155 F CA -0.220 57.672 58.000 -0.179 0.000 1.430 155 F CB -0.354 38.509 39.000 -0.229 0.000 1.053 155 F HN 0.004 nan 8.300 nan 0.000 0.513 156 A N 1.413 124.200 122.820 -0.055 0.000 2.292 156 A HA 0.566 4.887 4.320 0.000 0.000 0.319 156 A C -2.151 175.391 177.584 -0.070 0.000 1.206 156 A CA -1.694 50.292 52.037 -0.085 0.000 0.835 156 A CB 0.044 19.019 19.000 -0.042 0.000 1.164 156 A HN -0.016 nan 8.150 nan 0.000 0.505 157 P HA 0.007 nan 4.420 nan 0.000 0.258 157 P C 0.048 177.327 177.300 -0.035 0.000 1.187 157 P CA 0.674 63.745 63.100 -0.049 0.000 0.767 157 P CB 0.759 32.436 31.700 -0.037 0.000 0.770 158 S N 0.000 115.676 115.700 -0.039 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 158 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517