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 1f9a_1_B DATA FIRST_RESID 1 DATA SEQUENCE LRGFIIGRFQ PFHKGHLEVI KKIAEEVDEI IIGIGSAQKS HTLENPFTAG DATA SEQUENCE ERILMITQSL KDYDLTYYPI PIKDIEFNSI WVSYVESLTP PFDIVYSGNP DATA SEQUENCE LVRVLFEERG YEVKRPEMFN RKEYSGTEIR RRMLNGEKWE HLVPKAVVDV DATA SEQUENCE IKEIKGVERL RKLA 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.962 176.870 0.154 0.000 1.165 1 L CA 0.000 54.909 54.840 0.115 0.000 0.813 1 L CB 0.000 42.123 42.059 0.107 0.000 0.961 2 R N 2.202 122.817 120.500 0.191 0.000 2.664 2 R HA 0.917 5.258 4.340 0.001 0.000 0.286 2 R C 0.069 176.547 176.300 0.297 0.000 0.967 2 R CA -0.766 55.480 56.100 0.243 0.000 0.933 2 R CB 1.965 32.422 30.300 0.262 0.000 1.146 2 R HN 0.665 nan 8.270 nan 0.000 0.468 3 G N 1.270 110.233 108.800 0.272 0.000 2.420 3 G HA2 0.563 4.523 3.960 0.001 0.000 0.331 3 G HA3 0.563 4.523 3.960 0.001 0.000 0.331 3 G C -1.695 173.311 174.900 0.176 0.000 1.168 3 G CA -0.440 44.845 45.100 0.307 0.000 0.936 3 G HN 0.436 nan 8.290 nan 0.000 0.479 4 F N 2.054 121.927 119.950 -0.128 0.000 2.507 4 F HA 0.780 5.307 4.527 0.001 0.000 0.325 4 F C -0.669 175.059 175.800 -0.120 0.000 1.116 4 F CA -1.284 56.466 58.000 -0.417 0.000 0.930 4 F CB 1.602 39.795 39.000 -1.345 0.000 1.146 4 F HN 0.396 nan 8.300 nan 0.000 0.447 5 I N 7.098 127.202 120.570 -0.777 0.000 2.828 5 I HA 0.628 4.799 4.170 0.001 0.000 0.302 5 I C -1.892 173.762 176.117 -0.771 0.000 1.101 5 I CA -1.210 59.778 61.300 -0.519 0.000 1.031 5 I CB 2.163 40.086 38.000 -0.129 0.000 1.231 5 I HN 0.716 nan 8.210 nan 0.000 0.427 6 I N 5.435 125.791 120.570 -0.357 0.000 2.569 6 I HA 0.845 5.016 4.170 0.001 0.000 0.290 6 I C -0.684 175.357 176.117 -0.128 0.000 1.088 6 I CA 0.131 61.346 61.300 -0.143 0.000 1.047 6 I CB 1.725 39.836 38.000 0.186 0.000 1.237 6 I HN 0.656 nan 8.210 nan 0.000 0.421 7 G N 5.885 114.498 108.800 -0.312 0.000 2.682 7 G HA2 0.379 4.340 3.960 0.001 0.000 0.303 7 G HA3 0.379 4.340 3.960 0.001 0.000 0.303 7 G C -0.318 174.190 174.900 -0.652 0.000 1.341 7 G CA -0.669 44.058 45.100 -0.621 0.000 0.784 7 G HN 0.522 nan 8.290 nan 0.000 0.497 8 R N -1.192 118.976 120.500 -0.552 0.000 2.237 8 R HA 0.244 4.585 4.340 0.001 0.000 0.195 8 R C -0.009 176.234 176.300 -0.095 0.000 0.956 8 R CA -0.066 55.922 56.100 -0.186 0.000 1.029 8 R CB 0.004 30.264 30.300 -0.066 0.000 0.972 8 R HN 0.451 nan 8.270 nan 0.000 0.493 9 F N 1.566 121.512 119.950 -0.006 0.000 2.866 9 F HA -0.259 4.269 4.527 0.001 0.000 0.254 9 F C -0.158 175.727 175.800 0.142 0.000 1.009 9 F CA 0.325 58.317 58.000 -0.014 0.000 0.907 9 F CB -1.406 37.569 39.000 -0.043 0.000 0.859 9 F HN 0.139 nan 8.300 nan 0.000 0.842 10 Q N 1.370 121.328 119.800 0.263 0.000 2.788 10 Q HA 0.327 4.668 4.340 0.001 0.000 0.261 10 Q C -2.222 173.937 176.000 0.264 0.000 1.029 10 Q CA -1.509 54.473 55.803 0.298 0.000 0.848 10 Q CB 1.722 30.524 28.738 0.107 0.000 1.185 10 Q HN 0.137 nan 8.270 nan 0.000 0.482 11 P HA 0.255 nan 4.420 nan 0.000 0.309 11 P C -0.850 176.677 177.300 0.379 0.000 1.302 11 P CA -0.830 62.501 63.100 0.386 0.000 0.835 11 P CB 1.057 32.928 31.700 0.284 0.000 1.324 12 F N 2.019 122.081 119.950 0.187 0.000 2.578 12 F HA 0.114 4.642 4.527 0.001 0.000 0.381 12 F C 0.747 176.661 175.800 0.190 0.000 1.069 12 F CA 1.063 59.165 58.000 0.170 0.000 1.231 12 F CB -0.106 38.833 39.000 -0.102 0.000 1.086 12 F HN 0.372 nan 8.300 nan 0.000 0.564 13 H N 2.813 121.885 119.070 0.004 0.000 2.927 13 H HA 0.489 5.045 4.556 0.001 0.000 0.316 13 H C 0.364 175.418 175.328 -0.457 0.000 1.403 13 H CA -1.208 54.733 56.048 -0.177 0.000 1.288 13 H CB 0.566 30.237 29.762 -0.152 0.000 1.944 13 H HN 0.441 nan 8.280 nan 0.000 0.629 14 K N -0.431 119.765 120.400 -0.339 0.000 2.362 14 K HA -0.008 4.313 4.320 0.001 0.000 0.200 14 K C 1.863 178.083 176.600 -0.634 0.000 1.046 14 K CA 1.012 56.923 56.287 -0.626 0.000 0.952 14 K CB -0.196 31.677 32.500 -1.046 0.000 0.753 14 K HN 0.775 nan 8.250 nan 0.000 0.466 15 G N 0.009 108.591 108.800 -0.364 0.000 2.394 15 G HA2 -0.206 3.755 3.960 0.001 0.000 0.215 15 G HA3 -0.206 3.755 3.960 0.001 0.000 0.215 15 G C 0.957 175.815 174.900 -0.070 0.000 1.165 15 G CA 0.582 45.664 45.100 -0.030 0.000 0.784 15 G HN 0.352 nan 8.290 nan 0.000 0.535 16 H N -0.323 118.604 119.070 -0.237 0.000 2.290 16 H HA -0.006 4.551 4.556 0.001 0.000 0.298 16 H C 2.519 177.594 175.328 -0.422 0.000 1.087 16 H CA 1.033 56.789 56.048 -0.486 0.000 1.291 16 H CB -0.079 28.968 29.762 -1.192 0.000 1.369 16 H HN 0.121 nan 8.280 nan 0.000 0.492 17 L N 1.027 122.030 121.223 -0.368 0.000 1.978 17 L HA -0.278 4.062 4.340 0.001 0.000 0.218 17 L C 2.193 178.952 176.870 -0.185 0.000 1.075 17 L CA 1.704 56.450 54.840 -0.156 0.000 0.767 17 L CB -0.294 41.684 42.059 -0.134 0.000 0.890 17 L HN 0.440 nan 8.230 nan 0.000 0.434 18 E N -0.583 119.431 120.200 -0.311 0.000 2.049 18 E HA -0.267 4.084 4.350 0.001 0.000 0.198 18 E C 2.073 178.494 176.600 -0.299 0.000 1.007 18 E CA 1.656 57.747 56.400 -0.515 0.000 0.809 18 E CB -0.904 28.063 29.700 -1.222 0.000 0.749 18 E HN 0.468 nan 8.360 nan 0.000 0.450 19 V N 0.959 120.843 119.914 -0.051 0.000 2.515 19 V HA -0.184 3.937 4.120 0.001 0.000 0.250 19 V C 2.247 178.352 176.094 0.019 0.000 1.058 19 V CA 1.116 63.526 62.300 0.183 0.000 1.064 19 V CB -0.257 31.713 31.823 0.245 0.000 0.675 19 V HN 0.162 nan 8.190 nan 0.000 0.461 20 I N -0.327 120.226 120.570 -0.029 0.000 2.252 20 I HA -0.208 3.963 4.170 0.001 0.000 0.245 20 I C 2.535 178.603 176.117 -0.082 0.000 1.102 20 I CA 1.593 62.854 61.300 -0.065 0.000 1.385 20 I CB -0.296 37.681 38.000 -0.039 0.000 1.064 20 I HN 0.252 nan 8.210 nan 0.000 0.414 21 K N 0.465 120.814 120.400 -0.086 0.000 2.044 21 K HA -0.282 4.039 4.320 0.001 0.000 0.210 21 K C 2.140 178.709 176.600 -0.052 0.000 1.049 21 K CA 1.545 57.786 56.287 -0.078 0.000 0.927 21 K CB -0.194 32.246 32.500 -0.099 0.000 0.713 21 K HN -0.006 nan 8.250 nan 0.000 0.443 22 K N 1.401 121.785 120.400 -0.027 0.000 2.020 22 K HA -0.134 4.187 4.320 0.001 0.000 0.212 22 K C 1.823 178.399 176.600 -0.040 0.000 1.050 22 K CA 1.500 57.802 56.287 0.025 0.000 0.929 22 K CB -0.376 32.213 32.500 0.148 0.000 0.714 22 K HN 0.091 nan 8.250 nan 0.000 0.443 23 I N 0.181 120.667 120.570 -0.140 0.000 2.179 23 I HA -0.259 3.912 4.170 0.001 0.000 0.242 23 I C 2.016 178.051 176.117 -0.137 0.000 1.088 23 I CA 1.244 62.360 61.300 -0.307 0.000 1.357 23 I CB -0.335 37.349 38.000 -0.526 0.000 1.051 23 I HN 0.250 nan 8.210 nan 0.000 0.409 24 A N 0.121 122.892 122.820 -0.081 0.000 2.194 24 A HA -0.230 4.091 4.320 0.001 0.000 0.220 24 A C 2.008 179.591 177.584 -0.001 0.000 1.162 24 A CA 1.573 53.595 52.037 -0.025 0.000 0.674 24 A CB -0.683 18.302 19.000 -0.024 0.000 0.789 24 A HN 0.539 nan 8.150 nan 0.000 0.470 25 E N -0.764 119.437 120.200 0.002 0.000 2.435 25 E HA -0.076 4.275 4.350 0.001 0.000 0.195 25 E C 1.225 177.852 176.600 0.044 0.000 1.029 25 E CA 0.828 57.242 56.400 0.024 0.000 0.865 25 E CB 0.041 29.758 29.700 0.028 0.000 0.833 25 E HN 0.786 nan 8.360 nan 0.000 0.510 26 E N -0.062 120.171 120.200 0.056 0.000 2.447 26 E HA 0.134 4.485 4.350 0.001 0.000 0.204 26 E C -0.224 176.445 176.600 0.114 0.000 0.977 26 E CA -0.034 56.426 56.400 0.100 0.000 0.950 26 E CB 1.579 31.375 29.700 0.160 0.000 0.975 26 E HN -0.129 nan 8.360 nan 0.000 0.496 27 V N 1.068 121.040 119.914 0.097 0.000 2.971 27 V HA 0.034 4.155 4.120 0.001 0.000 0.309 27 V C -0.420 175.729 176.094 0.092 0.000 1.130 27 V CA -0.600 61.772 62.300 0.119 0.000 0.964 27 V CB 2.249 34.168 31.823 0.161 0.000 1.029 27 V HN -0.014 nan 8.190 nan 0.000 0.427 28 D N 2.034 122.492 120.400 0.097 0.000 2.178 28 D HA 0.019 4.660 4.640 0.001 0.000 0.202 28 D C 0.356 176.716 176.300 0.100 0.000 0.974 28 D CA 1.230 55.282 54.000 0.087 0.000 0.841 28 D CB 0.557 41.409 40.800 0.087 0.000 0.953 28 D HN 0.671 nan 8.370 nan 0.000 0.478 29 E N -0.495 119.788 120.200 0.139 0.000 2.390 29 E HA 0.512 4.863 4.350 0.001 0.000 0.277 29 E C -0.750 175.975 176.600 0.209 0.000 0.939 29 E CA -0.537 55.971 56.400 0.181 0.000 0.769 29 E CB 2.832 32.699 29.700 0.278 0.000 1.251 29 E HN -0.127 nan 8.360 nan 0.000 0.450 30 I N 2.498 123.199 120.570 0.219 0.000 2.436 30 I HA 0.327 4.498 4.170 0.001 0.000 0.289 30 I C -0.891 175.384 176.117 0.262 0.000 1.010 30 I CA -0.898 60.511 61.300 0.182 0.000 1.098 30 I CB 1.338 39.387 38.000 0.082 0.000 1.266 30 I HN 0.330 nan 8.210 nan 0.000 0.434 31 I N 7.249 127.939 120.570 0.201 0.000 2.312 31 I HA 0.258 4.429 4.170 0.001 0.000 0.291 31 I C 0.095 176.225 176.117 0.022 0.000 1.031 31 I CA 0.075 61.501 61.300 0.210 0.000 1.293 31 I CB 0.765 38.901 38.000 0.227 0.000 1.403 31 I HN 0.332 nan 8.210 nan 0.000 0.484 32 I N 6.676 127.281 120.570 0.058 0.000 2.282 32 I HA 0.274 4.444 4.170 0.001 0.000 0.290 32 I C 0.939 177.065 176.117 0.016 0.000 1.090 32 I CA -0.414 60.862 61.300 -0.039 0.000 1.231 32 I CB 0.467 38.427 38.000 -0.067 0.000 1.434 32 I HN 0.676 nan 8.210 nan 0.000 0.487 33 G N 7.341 116.095 108.800 -0.076 0.000 2.334 33 G HA2 0.373 4.334 3.960 0.001 0.000 0.261 33 G HA3 0.373 4.334 3.960 0.001 0.000 0.261 33 G C -0.121 174.926 174.900 0.245 0.000 1.257 33 G CA -0.331 44.849 45.100 0.134 0.000 0.935 33 G HN 0.604 nan 8.290 nan 0.000 0.480 34 I N 3.529 124.254 120.570 0.258 0.000 2.282 34 I HA 0.232 4.403 4.170 0.001 0.000 0.290 34 I C 1.334 177.596 176.117 0.242 0.000 1.090 34 I CA -0.402 61.084 61.300 0.310 0.000 1.231 34 I CB 0.787 38.931 38.000 0.240 0.000 1.434 34 I HN 0.501 nan 8.210 nan 0.000 0.487 35 G N 2.777 111.704 108.800 0.211 0.000 2.651 35 G HA2 0.237 4.197 3.960 0.001 0.000 0.260 35 G HA3 0.237 4.197 3.960 0.001 0.000 0.260 35 G C 0.490 175.489 174.900 0.166 0.000 1.216 35 G CA -0.373 44.857 45.100 0.218 0.000 0.913 35 G HN 0.616 nan 8.290 nan 0.000 0.535 36 S N -1.719 114.078 115.700 0.163 0.000 3.614 36 S HA -0.235 4.236 4.470 0.001 0.000 0.360 36 S C 1.661 176.336 174.600 0.125 0.000 1.023 36 S CA 0.766 59.036 58.200 0.117 0.000 1.114 36 S CB -1.518 61.725 63.200 0.070 0.000 0.907 36 S HN 1.483 nan 8.310 nan 0.000 0.470 37 A N 1.074 123.987 122.820 0.155 0.000 1.969 37 A HA -0.157 4.163 4.320 0.001 0.000 0.218 37 A C 2.160 179.817 177.584 0.122 0.000 1.169 37 A CA 1.456 53.580 52.037 0.145 0.000 0.635 37 A CB -0.262 18.834 19.000 0.160 0.000 0.810 37 A HN 0.809 nan 8.150 nan 0.000 0.445 38 Q N 0.120 119.988 119.800 0.114 0.000 2.403 38 Q HA 0.082 4.423 4.340 0.001 0.000 0.203 38 Q C -0.270 175.783 176.000 0.088 0.000 0.932 38 Q CA 0.399 56.260 55.803 0.097 0.000 0.945 38 Q CB -0.088 28.702 28.738 0.087 0.000 1.045 38 Q HN 0.489 nan 8.270 nan 0.000 0.511 39 K N 1.876 122.325 120.400 0.082 0.000 2.227 39 K HA 0.365 4.686 4.320 0.001 0.000 0.280 39 K C -0.510 176.126 176.600 0.060 0.000 1.041 39 K CA -0.023 56.302 56.287 0.063 0.000 0.905 39 K CB 1.348 33.874 32.500 0.044 0.000 1.068 39 K HN 0.311 nan 8.250 nan 0.000 0.470 40 S N 0.981 116.726 115.700 0.074 0.000 2.615 40 S HA 0.270 4.741 4.470 0.001 0.000 0.269 40 S C -0.434 174.223 174.600 0.094 0.000 1.161 40 S CA -0.938 57.277 58.200 0.025 0.000 0.817 40 S CB 0.847 64.081 63.200 0.057 0.000 1.131 40 S HN 0.865 nan 8.310 nan 0.000 0.467 41 H N -0.978 118.059 119.070 -0.055 0.000 2.713 41 H HA -0.110 4.446 4.556 0.001 0.000 0.311 41 H C -0.255 175.035 175.328 -0.065 0.000 1.175 41 H CA 1.301 57.313 56.048 -0.059 0.000 1.143 41 H CB -2.155 27.595 29.762 -0.021 0.000 1.434 41 H HN 0.746 nan 8.280 nan 0.000 0.418 42 T N -0.269 114.263 114.554 -0.038 0.000 2.864 42 T HA 0.418 4.769 4.350 0.001 0.000 0.289 42 T C 1.716 176.357 174.700 -0.098 0.000 1.082 42 T CA -0.782 61.293 62.100 -0.041 0.000 1.009 42 T CB 1.775 70.627 68.868 -0.026 0.000 1.234 42 T HN 0.124 nan 8.240 nan 0.000 0.526 43 L N 0.592 121.767 121.223 -0.079 0.000 2.376 43 L HA 0.040 4.381 4.340 0.001 0.000 0.219 43 L C 1.829 178.636 176.870 -0.105 0.000 1.133 43 L CA 1.241 56.023 54.840 -0.096 0.000 0.816 43 L CB -0.201 41.821 42.059 -0.063 0.000 0.933 43 L HN 0.602 nan 8.230 nan 0.000 0.449 44 E N -0.692 119.456 120.200 -0.087 0.000 2.307 44 E HA 0.071 4.422 4.350 0.001 0.000 0.195 44 E C 0.279 176.822 176.600 -0.096 0.000 0.975 44 E CA 0.328 56.683 56.400 -0.076 0.000 0.878 44 E CB 0.404 30.076 29.700 -0.047 0.000 0.845 44 E HN 0.203 nan 8.360 nan 0.000 0.488 45 N N 0.917 119.547 118.700 -0.116 0.000 2.790 45 N HA 0.135 4.876 4.740 0.001 0.000 0.256 45 N C -2.319 173.047 175.510 -0.240 0.000 1.409 45 N CA -0.996 51.977 53.050 -0.128 0.000 0.799 45 N CB 1.643 40.100 38.487 -0.050 0.000 1.170 45 N HN 0.004 nan 8.380 nan 0.000 0.507 46 P HA 0.007 nan 4.420 nan 0.000 0.220 46 P C -0.047 176.836 177.300 -0.695 0.000 1.152 46 P CA 0.854 63.526 63.100 -0.713 0.000 0.812 46 P CB 0.291 31.265 31.700 -1.210 0.000 0.792 47 F N -0.555 119.320 119.950 -0.125 0.000 2.450 47 F HA 0.310 4.837 4.527 0.001 0.000 0.332 47 F C 1.411 177.169 175.800 -0.071 0.000 1.093 47 F CA -1.056 56.873 58.000 -0.117 0.000 1.003 47 F CB 0.808 39.779 39.000 -0.049 0.000 1.151 47 F HN -0.387 nan 8.300 nan 0.000 0.474 48 T N 1.351 115.982 114.554 0.129 0.000 2.802 48 T HA 0.165 4.515 4.350 0.001 0.000 0.305 48 T C 1.271 176.045 174.700 0.123 0.000 1.053 48 T CA 0.307 62.476 62.100 0.115 0.000 1.058 48 T CB 1.218 70.154 68.868 0.112 0.000 0.988 48 T HN 0.769 nan 8.240 nan 0.000 0.539 49 A N 1.789 124.674 122.820 0.109 0.000 1.883 49 A HA -0.005 4.316 4.320 0.001 0.000 0.217 49 A C 2.453 180.081 177.584 0.073 0.000 1.186 49 A CA 2.119 54.217 52.037 0.102 0.000 0.624 49 A CB -1.379 17.681 19.000 0.100 0.000 0.822 49 A HN 0.915 nan 8.150 nan 0.000 0.444 50 G N -0.693 108.145 108.800 0.063 0.000 2.408 50 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 50 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 50 G C 1.376 176.284 174.900 0.015 0.000 1.150 50 G CA 0.979 46.100 45.100 0.035 0.000 0.776 50 G HN 0.660 nan 8.290 nan 0.000 0.542 51 E N 0.292 120.509 120.200 0.029 0.000 2.049 51 E HA -0.148 4.203 4.350 0.001 0.000 0.198 51 E C 2.729 179.302 176.600 -0.046 0.000 1.007 51 E CA 1.004 57.397 56.400 -0.013 0.000 0.809 51 E CB -0.141 29.565 29.700 0.011 0.000 0.749 51 E HN 0.333 nan 8.360 nan 0.000 0.450 52 R N 0.291 120.803 120.500 0.019 0.000 2.092 52 R HA -0.066 4.275 4.340 0.001 0.000 0.231 52 R C 2.432 178.684 176.300 -0.081 0.000 1.119 52 R CA 0.926 57.027 56.100 0.002 0.000 0.970 52 R CB -0.292 30.082 30.300 0.124 0.000 0.864 52 R HN 0.209 nan 8.270 nan 0.000 0.440 53 I N 0.670 121.211 120.570 -0.049 0.000 2.208 53 I HA -0.294 3.877 4.170 0.001 0.000 0.245 53 I C 2.252 178.298 176.117 -0.118 0.000 1.097 53 I CA 0.869 62.120 61.300 -0.081 0.000 1.363 53 I CB -0.155 37.827 38.000 -0.030 0.000 1.051 53 I HN 0.153 nan 8.210 nan 0.000 0.413 54 L N 0.483 121.647 121.223 -0.098 0.000 2.017 54 L HA -0.231 4.110 4.340 0.001 0.000 0.208 54 L C 2.459 179.234 176.870 -0.158 0.000 1.073 54 L CA 1.906 56.681 54.840 -0.107 0.000 0.745 54 L CB -0.482 41.530 42.059 -0.079 0.000 0.894 54 L HN 0.155 nan 8.230 nan 0.000 0.432 55 M N -1.238 118.251 119.600 -0.185 0.000 2.106 55 M HA -0.278 4.203 4.480 0.001 0.000 0.259 55 M C 2.241 178.304 176.300 -0.396 0.000 1.068 55 M CA 2.003 57.169 55.300 -0.223 0.000 1.100 55 M CB -0.480 32.014 32.600 -0.177 0.000 1.351 55 M HN 0.299 nan 8.290 nan 0.000 0.404 56 I N -0.953 119.303 120.570 -0.523 0.000 2.480 56 I HA -0.155 4.016 4.170 0.001 0.000 0.251 56 I C 2.107 177.832 176.117 -0.654 0.000 1.124 56 I CA 1.040 61.761 61.300 -0.966 0.000 1.444 56 I CB -0.313 37.195 38.000 -0.819 0.000 1.098 56 I HN 0.264 nan 8.210 nan 0.000 0.428 57 T N 0.032 114.396 114.554 -0.317 0.000 2.904 57 T HA -0.107 4.244 4.350 0.001 0.000 0.267 57 T C 1.863 176.481 174.700 -0.137 0.000 1.059 57 T CA 0.825 62.856 62.100 -0.114 0.000 1.137 57 T CB -0.064 68.791 68.868 -0.022 0.000 0.879 57 T HN 0.235 nan 8.240 nan 0.000 0.467 58 Q N 0.966 120.662 119.800 -0.173 0.000 2.167 58 Q HA 0.068 4.408 4.340 0.001 0.000 0.202 58 Q C 2.592 178.502 176.000 -0.150 0.000 0.970 58 Q CA 0.936 56.660 55.803 -0.131 0.000 0.855 58 Q CB -0.384 28.290 28.738 -0.106 0.000 0.911 58 Q HN 0.422 nan 8.270 nan 0.000 0.438 59 S N 0.469 116.025 115.700 -0.239 0.000 2.387 59 S HA 0.055 4.525 4.470 0.001 0.000 0.226 59 S C 1.870 176.345 174.600 -0.209 0.000 1.026 59 S CA 0.623 58.700 58.200 -0.205 0.000 0.972 59 S CB 0.112 63.164 63.200 -0.248 0.000 0.814 59 S HN 0.268 nan 8.310 nan 0.000 0.477 60 L N 1.260 122.294 121.223 -0.314 0.000 2.590 60 L HA 0.172 4.513 4.340 0.001 0.000 0.227 60 L C 2.095 178.869 176.870 -0.161 0.000 1.099 60 L CA 0.173 54.813 54.840 -0.334 0.000 0.872 60 L CB -0.182 41.416 42.059 -0.769 0.000 1.088 60 L HN 0.296 nan 8.230 nan 0.000 0.479 61 K N -0.825 119.526 120.400 -0.081 0.000 2.211 61 K HA -0.105 4.216 4.320 0.001 0.000 0.203 61 K C 0.583 177.175 176.600 -0.014 0.000 1.050 61 K CA 1.195 57.486 56.287 0.006 0.000 0.945 61 K CB -0.065 32.433 32.500 -0.003 0.000 0.732 61 K HN 0.102 nan 8.250 nan 0.000 0.451 62 D N -0.062 120.314 120.400 -0.039 0.000 2.325 62 D HA 0.015 4.656 4.640 0.001 0.000 0.225 62 D C 0.381 176.659 176.300 -0.036 0.000 1.096 62 D CA 0.299 54.279 54.000 -0.033 0.000 0.844 62 D CB -0.144 40.635 40.800 -0.035 0.000 0.925 62 D HN 0.371 nan 8.370 nan 0.000 0.513 63 Y N -0.350 119.924 120.300 -0.043 0.000 2.719 63 Y HA 0.458 5.008 4.550 0.001 0.000 0.335 63 Y C 1.702 177.589 175.900 -0.022 0.000 1.198 63 Y CA -0.362 57.713 58.100 -0.042 0.000 1.274 63 Y CB -0.329 38.090 38.460 -0.068 0.000 1.500 63 Y HN -0.016 nan 8.280 nan 0.000 0.616 64 D N -0.230 120.158 120.400 -0.020 0.000 2.355 64 D HA 0.330 4.971 4.640 0.001 0.000 0.218 64 D C 0.494 176.800 176.300 0.010 0.000 1.004 64 D CA 0.274 54.270 54.000 -0.007 0.000 0.880 64 D CB -0.351 40.444 40.800 -0.008 0.000 0.911 64 D HN 0.519 nan 8.370 nan 0.000 0.528 65 L N 1.046 122.282 121.223 0.022 0.000 2.397 65 L HA 0.320 4.661 4.340 0.001 0.000 0.271 65 L C 0.220 177.159 176.870 0.114 0.000 1.148 65 L CA -0.401 54.475 54.840 0.060 0.000 0.825 65 L CB 1.365 43.434 42.059 0.017 0.000 1.117 65 L HN -0.028 nan 8.230 nan 0.000 0.456 66 T N 2.967 117.553 114.554 0.053 0.000 2.728 66 T HA 0.451 4.802 4.350 0.001 0.000 0.296 66 T C -0.575 174.105 174.700 -0.033 0.000 0.940 66 T CA -0.158 61.911 62.100 -0.052 0.000 1.013 66 T CB -0.027 68.794 68.868 -0.079 0.000 0.912 66 T HN 0.489 nan 8.240 nan 0.000 0.484 67 Y N 0.838 120.932 120.300 -0.344 0.000 2.644 67 Y HA 0.727 5.277 4.550 0.001 0.000 0.338 67 Y C -2.103 173.529 175.900 -0.446 0.000 1.119 67 Y CA -2.002 55.941 58.100 -0.262 0.000 1.060 67 Y CB 1.417 39.790 38.460 -0.146 0.000 1.294 67 Y HN 0.430 nan 8.280 nan 0.000 0.472 68 Y N 1.257 121.538 120.300 -0.032 0.000 2.344 68 Y HA 0.449 5.000 4.550 0.001 0.000 0.328 68 Y C -2.966 172.945 175.900 0.019 0.000 1.067 68 Y CA -2.919 55.124 58.100 -0.095 0.000 1.247 68 Y CB 1.846 40.283 38.460 -0.038 0.000 1.113 68 Y HN 0.360 nan 8.280 nan 0.000 0.465 69 P HA 0.377 nan 4.420 nan 0.000 0.288 69 P C -0.465 176.882 177.300 0.077 0.000 1.363 69 P CA 0.138 63.291 63.100 0.087 0.000 0.837 69 P CB 0.871 32.597 31.700 0.043 0.000 0.981 70 I N 6.239 126.869 120.570 0.100 0.000 2.436 70 I HA 0.334 4.505 4.170 0.001 0.000 0.289 70 I C -2.242 173.936 176.117 0.103 0.000 1.010 70 I CA -3.051 58.302 61.300 0.089 0.000 1.098 70 I CB 2.758 40.810 38.000 0.087 0.000 1.266 70 I HN 0.058 nan 8.210 nan 0.000 0.434 71 P HA 0.231 nan 4.420 nan 0.000 0.271 71 P C -0.757 176.621 177.300 0.130 0.000 1.233 71 P CA 0.264 63.434 63.100 0.118 0.000 0.764 71 P CB 0.403 32.164 31.700 0.103 0.000 0.825 72 I N 3.538 124.223 120.570 0.193 0.000 2.362 72 I HA 0.277 4.447 4.170 0.001 0.000 0.289 72 I C 0.815 177.136 176.117 0.340 0.000 0.994 72 I CA -1.013 60.445 61.300 0.262 0.000 1.158 72 I CB 1.589 39.776 38.000 0.312 0.000 1.315 72 I HN 0.115 nan 8.210 nan 0.000 0.451 73 K N 4.277 124.916 120.400 0.398 0.000 2.436 73 K HA 0.065 4.386 4.320 0.001 0.000 0.275 73 K C -0.463 176.305 176.600 0.280 0.000 0.999 73 K CA -0.355 56.105 56.287 0.288 0.000 0.980 73 K CB 0.492 33.127 32.500 0.226 0.000 0.919 73 K HN 0.409 nan 8.250 nan 0.000 0.484 74 D N 3.664 124.175 120.400 0.186 0.000 2.363 74 D HA 0.034 4.674 4.640 0.001 0.000 0.263 74 D C 0.345 176.695 176.300 0.084 0.000 1.258 74 D CA 0.255 54.340 54.000 0.142 0.000 0.907 74 D CB 0.145 40.995 40.800 0.083 0.000 1.107 74 D HN 0.362 nan 8.370 nan 0.000 0.495 75 I N -1.557 119.060 120.570 0.078 0.000 2.924 75 I HA 0.405 4.576 4.170 0.001 0.000 0.316 75 I C 0.161 176.321 176.117 0.071 0.000 1.014 75 I CA -0.713 60.593 61.300 0.010 0.000 1.106 75 I CB 1.646 39.563 38.000 -0.139 0.000 1.311 75 I HN -0.053 nan 8.210 nan 0.000 0.502 76 E N 2.991 123.243 120.200 0.087 0.000 3.170 76 E HA 0.336 4.687 4.350 0.001 0.000 0.212 76 E C -1.645 175.007 176.600 0.087 0.000 1.143 76 E CA 0.078 56.509 56.400 0.052 0.000 1.139 76 E CB 0.881 30.577 29.700 -0.007 0.000 1.346 76 E HN 0.609 nan 8.360 nan 0.000 0.432 77 F N 1.455 121.401 119.950 -0.006 0.000 3.282 77 F HA 0.177 4.705 4.527 0.001 0.000 0.398 77 F C 0.780 176.609 175.800 0.047 0.000 1.205 77 F CA -0.555 57.450 58.000 0.008 0.000 1.273 77 F CB 0.702 39.701 39.000 -0.002 0.000 2.153 77 F HN -0.007 nan 8.300 nan 0.000 0.680 78 N N 0.553 119.409 118.700 0.261 0.000 2.104 78 N HA -0.185 4.555 4.740 0.001 0.000 0.190 78 N C 2.034 177.671 175.510 0.213 0.000 1.024 78 N CA 1.518 54.664 53.050 0.161 0.000 0.853 78 N CB -0.065 38.443 38.487 0.036 0.000 1.008 78 N HN 0.450 nan 8.380 nan 0.000 0.424 79 S N 0.734 116.586 115.700 0.252 0.000 2.442 79 S HA -0.030 4.441 4.470 0.001 0.000 0.236 79 S C 1.617 176.260 174.600 0.072 0.000 1.007 79 S CA 0.637 58.939 58.200 0.170 0.000 0.965 79 S CB -0.174 63.153 63.200 0.210 0.000 0.773 79 S HN 0.490 nan 8.310 nan 0.000 0.504 80 I N -3.304 117.271 120.570 0.008 0.000 4.082 80 I HA 0.345 4.516 4.170 0.001 0.000 0.337 80 I C 1.623 177.739 176.117 -0.001 0.000 1.352 80 I CA -0.413 60.815 61.300 -0.121 0.000 1.097 80 I CB -0.393 37.356 38.000 -0.418 0.000 1.048 80 I HN 0.255 nan 8.210 nan 0.000 0.393 81 W N 2.307 123.567 121.300 -0.067 0.000 2.338 81 W HA -0.161 4.500 4.660 0.001 0.000 0.304 81 W C 2.049 178.538 176.519 -0.050 0.000 1.212 81 W CA 2.113 59.453 57.345 -0.010 0.000 1.264 81 W CB -0.277 29.170 29.460 -0.023 0.000 1.142 81 W HN -0.029 nan 8.180 nan 0.000 0.512 82 V N -0.039 119.760 119.914 -0.190 0.000 2.392 82 V HA -0.324 3.796 4.120 0.001 0.000 0.249 82 V C 2.467 178.360 176.094 -0.336 0.000 1.059 82 V CA 2.203 64.204 62.300 -0.497 0.000 1.051 82 V CB -1.267 30.301 31.823 -0.424 0.000 0.658 82 V HN 0.303 nan 8.190 nan 0.000 0.455 83 S N -1.566 114.025 115.700 -0.182 0.000 2.387 83 S HA -0.182 4.289 4.470 0.001 0.000 0.226 83 S C 1.940 176.466 174.600 -0.124 0.000 1.026 83 S CA 1.393 59.518 58.200 -0.125 0.000 0.972 83 S CB -0.339 62.811 63.200 -0.083 0.000 0.814 83 S HN 0.691 nan 8.310 nan 0.000 0.477 84 Y N 2.296 122.439 120.300 -0.261 0.000 2.114 84 Y HA -0.110 4.440 4.550 0.001 0.000 0.284 84 Y C 2.143 177.876 175.900 -0.277 0.000 1.143 84 Y CA 1.685 59.645 58.100 -0.233 0.000 1.135 84 Y CB -0.885 37.449 38.460 -0.209 0.000 0.980 84 Y HN 0.075 nan 8.280 nan 0.000 0.499 85 V N 1.046 120.631 119.914 -0.548 0.000 2.324 85 V HA -0.353 3.767 4.120 0.001 0.000 0.250 85 V C 2.204 178.095 176.094 -0.337 0.000 1.060 85 V CA 2.430 64.383 62.300 -0.577 0.000 1.042 85 V CB -0.732 30.611 31.823 -0.800 0.000 0.650 85 V HN 0.468 nan 8.190 nan 0.000 0.450 86 E N 0.078 120.117 120.200 -0.269 0.000 2.118 86 E HA -0.182 4.169 4.350 0.001 0.000 0.195 86 E C 2.364 178.862 176.600 -0.170 0.000 0.992 86 E CA 1.534 57.819 56.400 -0.191 0.000 0.804 86 E CB -0.247 29.348 29.700 -0.175 0.000 0.741 86 E HN 0.583 nan 8.360 nan 0.000 0.458 87 S N 1.061 116.649 115.700 -0.187 0.000 2.370 87 S HA -0.133 4.338 4.470 0.001 0.000 0.226 87 S C 1.932 176.431 174.600 -0.168 0.000 1.033 87 S CA 0.954 59.061 58.200 -0.155 0.000 1.011 87 S CB -0.169 62.951 63.200 -0.134 0.000 0.852 87 S HN 0.202 nan 8.310 nan 0.000 0.457 88 L N 1.382 122.461 121.223 -0.240 0.000 2.478 88 L HA 0.087 4.428 4.340 0.001 0.000 0.223 88 L C 0.842 177.645 176.870 -0.113 0.000 1.140 88 L CA 0.412 55.134 54.840 -0.196 0.000 0.842 88 L CB -0.518 41.365 42.059 -0.292 0.000 0.953 88 L HN 0.368 nan 8.230 nan 0.000 0.452 89 T N -4.031 110.470 114.554 -0.088 0.000 2.909 89 T HA 0.528 4.878 4.350 0.001 0.000 0.299 89 T C -2.733 171.921 174.700 -0.076 0.000 1.073 89 T CA -2.131 59.942 62.100 -0.046 0.000 0.999 89 T CB 1.738 70.665 68.868 0.099 0.000 1.098 89 T HN -0.311 nan 8.240 nan 0.000 0.477 90 P HA 0.199 nan 4.420 nan 0.000 0.266 90 P C -2.528 174.760 177.300 -0.020 0.000 1.186 90 P CA -0.649 62.344 63.100 -0.178 0.000 0.767 90 P CB -0.705 30.728 31.700 -0.445 0.000 0.820 91 P HA 0.070 nan 4.420 nan 0.000 0.265 91 P C -0.826 176.499 177.300 0.041 0.000 1.193 91 P CA 0.502 63.542 63.100 -0.101 0.000 0.765 91 P CB -0.002 31.637 31.700 -0.103 0.000 0.823 92 F N -0.170 119.820 119.950 0.066 0.000 2.629 92 F HA 0.606 5.134 4.527 0.001 0.000 0.316 92 F C 0.340 176.246 175.800 0.177 0.000 1.081 92 F CA -0.822 57.245 58.000 0.111 0.000 0.954 92 F CB 1.262 40.334 39.000 0.119 0.000 1.337 92 F HN 0.119 nan 8.300 nan 0.000 0.474 93 D N 0.498 121.147 120.400 0.416 0.000 2.461 93 D HA 0.299 4.940 4.640 0.001 0.000 0.266 93 D C 0.080 176.562 176.300 0.302 0.000 1.085 93 D CA 0.825 54.970 54.000 0.242 0.000 0.887 93 D CB 1.814 42.703 40.800 0.149 0.000 1.309 93 D HN 0.289 nan 8.370 nan 0.000 0.498 94 I N 1.771 122.531 120.570 0.317 0.000 2.619 94 I HA 0.268 4.439 4.170 0.001 0.000 0.292 94 I C -0.918 175.217 176.117 0.030 0.000 1.100 94 I CA -0.850 60.514 61.300 0.107 0.000 1.043 94 I CB 3.178 41.190 38.000 0.019 0.000 1.239 94 I HN -0.360 nan 8.210 nan 0.000 0.420 95 V N 5.905 125.715 119.914 -0.173 0.000 2.495 95 V HA 0.356 4.477 4.120 0.001 0.000 0.298 95 V C -1.171 174.748 176.094 -0.293 0.000 1.031 95 V CA -0.580 61.589 62.300 -0.218 0.000 0.871 95 V CB 1.705 33.230 31.823 -0.497 0.000 0.988 95 V HN 0.428 nan 8.190 nan 0.000 0.432 96 Y N 3.109 123.401 120.300 -0.013 0.000 2.491 96 Y HA 0.642 5.193 4.550 0.001 0.000 0.334 96 Y C 0.493 176.409 175.900 0.027 0.000 0.969 96 Y CA 0.025 58.134 58.100 0.016 0.000 1.241 96 Y CB 1.762 40.231 38.460 0.015 0.000 1.105 96 Y HN 0.616 nan 8.280 nan 0.000 0.503 97 S N 1.154 116.930 115.700 0.128 0.000 2.537 97 S HA 0.612 5.082 4.470 0.001 0.000 0.270 97 S C 0.419 175.076 174.600 0.096 0.000 1.142 97 S CA -0.166 58.108 58.200 0.125 0.000 0.870 97 S CB 1.209 64.501 63.200 0.153 0.000 1.112 97 S HN 0.766 nan 8.310 nan 0.000 0.466 98 G N 1.921 110.768 108.800 0.079 0.000 3.126 98 G HA2 0.139 4.100 3.960 0.001 0.000 0.224 98 G HA3 0.139 4.100 3.960 0.001 0.000 0.224 98 G C 0.228 175.156 174.900 0.048 0.000 1.142 98 G CA -0.361 44.773 45.100 0.057 0.000 0.759 98 G HN 0.640 nan 8.290 nan 0.000 0.550 99 N N 1.207 119.940 118.700 0.055 0.000 2.475 99 N HA 0.242 4.983 4.740 0.001 0.000 0.267 99 N C -1.144 174.392 175.510 0.043 0.000 1.169 99 N CA -1.436 51.636 53.050 0.036 0.000 0.947 99 N CB 1.890 40.392 38.487 0.026 0.000 1.061 99 N HN -0.161 nan 8.380 nan 0.000 0.466 100 P HA -0.118 nan 4.420 nan 0.000 0.217 100 P C 1.336 178.648 177.300 0.021 0.000 1.151 100 P CA 0.542 63.657 63.100 0.026 0.000 0.828 100 P CB 0.168 31.875 31.700 0.013 0.000 0.788 101 L N -0.332 120.883 121.223 -0.014 0.000 2.027 101 L HA -0.095 4.245 4.340 0.001 0.000 0.206 101 L C 2.229 179.084 176.870 -0.025 0.000 1.074 101 L CA 1.774 56.587 54.840 -0.045 0.000 0.745 101 L CB -1.285 40.708 42.059 -0.111 0.000 0.898 101 L HN -0.239 nan 8.230 nan 0.000 0.433 102 V N 0.353 120.263 119.914 -0.006 0.000 2.324 102 V HA -0.340 3.781 4.120 0.001 0.000 0.250 102 V C 2.818 179.103 176.094 0.319 0.000 1.060 102 V CA 2.264 64.647 62.300 0.138 0.000 1.042 102 V CB -0.821 31.141 31.823 0.232 0.000 0.650 102 V HN 0.562 nan 8.190 nan 0.000 0.450 103 R N -0.127 120.503 120.500 0.217 0.000 2.082 103 R HA -0.158 4.182 4.340 0.001 0.000 0.234 103 R C 2.278 178.701 176.300 0.204 0.000 1.136 103 R CA 2.160 58.390 56.100 0.217 0.000 0.935 103 R CB -0.569 29.808 30.300 0.128 0.000 0.842 103 R HN 0.334 nan 8.270 nan 0.000 0.430 104 V N 1.640 121.631 119.914 0.128 0.000 2.250 104 V HA -0.324 3.797 4.120 0.001 0.000 0.250 104 V C 2.474 178.640 176.094 0.120 0.000 1.060 104 V CA 2.199 64.561 62.300 0.104 0.000 1.030 104 V CB -0.549 31.308 31.823 0.057 0.000 0.643 104 V HN 0.379 nan 8.190 nan 0.000 0.445 105 L N -1.655 119.624 121.223 0.094 0.000 2.042 105 L HA -0.220 4.121 4.340 0.001 0.000 0.210 105 L C 2.374 179.279 176.870 0.059 0.000 1.076 105 L CA 1.931 56.799 54.840 0.047 0.000 0.749 105 L CB -0.547 41.517 42.059 0.009 0.000 0.893 105 L HN 0.263 nan 8.230 nan 0.000 0.432 106 F N -0.164 119.895 119.950 0.181 0.000 2.234 106 F HA -0.118 4.409 4.527 0.001 0.000 0.296 106 F C 2.541 178.475 175.800 0.223 0.000 1.089 106 F CA 0.834 58.934 58.000 0.167 0.000 1.343 106 F CB -0.010 39.053 39.000 0.105 0.000 1.040 106 F HN 0.036 nan 8.300 nan 0.000 0.498 107 E N 0.138 120.550 120.200 0.352 0.000 2.150 107 E HA -0.207 4.143 4.350 0.001 0.000 0.193 107 E C 1.816 178.526 176.600 0.185 0.000 0.985 107 E CA 1.098 57.643 56.400 0.241 0.000 0.814 107 E CB -0.233 29.566 29.700 0.165 0.000 0.752 107 E HN 0.534 nan 8.360 nan 0.000 0.466 108 E N 0.452 120.748 120.200 0.160 0.000 2.204 108 E HA -0.102 4.248 4.350 0.001 0.000 0.194 108 E C 1.642 178.316 176.600 0.123 0.000 0.989 108 E CA 0.456 56.924 56.400 0.114 0.000 0.824 108 E CB 0.175 29.927 29.700 0.086 0.000 0.756 108 E HN 0.039 nan 8.360 nan 0.000 0.477 109 R N -0.485 120.128 120.500 0.188 0.000 2.320 109 R HA 0.074 4.415 4.340 0.001 0.000 0.211 109 R C 1.043 177.441 176.300 0.164 0.000 0.931 109 R CA 0.735 56.952 56.100 0.194 0.000 1.071 109 R CB 0.676 31.157 30.300 0.302 0.000 1.025 109 R HN 0.312 nan 8.270 nan 0.000 0.495 110 G N 0.160 109.057 108.800 0.162 0.000 2.176 110 G HA2 -0.278 3.683 3.960 0.001 0.000 0.232 110 G HA3 -0.278 3.683 3.960 0.001 0.000 0.232 110 G C -0.223 174.696 174.900 0.032 0.000 0.986 110 G CA -0.378 44.751 45.100 0.049 0.000 0.643 110 G HN 0.271 nan 8.290 nan 0.000 0.522 111 Y N 1.122 121.491 120.300 0.115 0.000 2.336 111 Y HA 0.466 5.017 4.550 0.001 0.000 0.331 111 Y C 0.996 176.933 175.900 0.061 0.000 1.211 111 Y CA -0.031 58.126 58.100 0.095 0.000 1.346 111 Y CB 0.693 39.247 38.460 0.156 0.000 1.271 111 Y HN 0.266 nan 8.280 nan 0.000 0.538 112 E N 1.940 122.240 120.200 0.166 0.000 2.316 112 E HA 0.389 4.739 4.350 0.001 0.000 0.275 112 E C -1.543 175.079 176.600 0.037 0.000 1.029 112 E CA -0.321 56.127 56.400 0.080 0.000 0.871 112 E CB 0.615 30.332 29.700 0.029 0.000 1.022 112 E HN 0.408 nan 8.360 nan 0.000 0.418 113 V N 5.177 125.098 119.914 0.010 0.000 2.540 113 V HA 0.396 4.517 4.120 0.001 0.000 0.302 113 V C -0.375 175.667 176.094 -0.085 0.000 1.035 113 V CA -0.775 61.498 62.300 -0.045 0.000 0.873 113 V CB 1.789 33.644 31.823 0.055 0.000 0.992 113 V HN 0.660 nan 8.190 nan 0.000 0.428 114 K N 3.315 123.600 120.400 -0.192 0.000 2.371 114 K HA 0.589 4.910 4.320 0.001 0.000 0.251 114 K C -0.627 175.967 176.600 -0.010 0.000 0.934 114 K CA -0.936 55.276 56.287 -0.125 0.000 0.798 114 K CB 2.663 35.026 32.500 -0.228 0.000 1.204 114 K HN 0.526 nan 8.250 nan 0.000 0.427 115 R N 3.050 123.578 120.500 0.046 0.000 2.370 115 R HA 0.108 4.448 4.340 0.001 0.000 0.309 115 R C -1.942 174.443 176.300 0.142 0.000 1.059 115 R CA -1.281 54.868 56.100 0.083 0.000 0.981 115 R CB -0.044 30.285 30.300 0.049 0.000 0.972 115 R HN 0.418 nan 8.270 nan 0.000 0.437 116 P HA 0.043 nan 4.420 nan 0.000 0.274 116 P C -0.798 176.527 177.300 0.041 0.000 1.246 116 P CA -0.299 62.899 63.100 0.163 0.000 0.795 116 P CB 0.711 32.515 31.700 0.172 0.000 1.006 117 E N 0.724 120.906 120.200 -0.030 0.000 2.316 117 E HA 0.172 4.523 4.350 0.001 0.000 0.275 117 E C 0.047 176.425 176.600 -0.369 0.000 1.029 117 E CA -0.459 55.782 56.400 -0.264 0.000 0.871 117 E CB 0.389 29.819 29.700 -0.450 0.000 1.022 117 E HN 0.284 nan 8.360 nan 0.000 0.418 118 M N 2.707 122.126 119.600 -0.302 0.000 2.241 118 M HA 0.267 4.748 4.480 0.001 0.000 0.335 118 M C -0.606 175.453 176.300 -0.402 0.000 1.122 118 M CA 0.257 55.437 55.300 -0.200 0.000 1.164 118 M CB -0.081 32.463 32.600 -0.094 0.000 1.459 118 M HN 0.375 nan 8.290 nan 0.000 0.461 119 F N 1.642 121.626 119.950 0.057 0.000 2.579 119 F HA 0.246 4.774 4.527 0.001 0.000 0.325 119 F C 0.653 176.493 175.800 0.067 0.000 1.162 119 F CA -0.919 57.127 58.000 0.077 0.000 0.946 119 F CB 0.958 40.043 39.000 0.142 0.000 1.211 119 F HN 0.710 nan 8.300 nan 0.000 0.447 120 N N 1.831 120.581 118.700 0.082 0.000 2.738 120 N HA -0.206 4.534 4.740 0.001 0.000 0.249 120 N C 1.023 176.439 175.510 -0.158 0.000 1.047 120 N CA 0.345 53.297 53.050 -0.163 0.000 0.707 120 N CB -0.392 37.743 38.487 -0.586 0.000 0.937 120 N HN 0.634 nan 8.380 nan 0.000 0.545 121 R N 0.195 120.660 120.500 -0.059 0.000 2.280 121 R HA -0.049 4.292 4.340 0.001 0.000 0.207 121 R C 1.748 178.004 176.300 -0.073 0.000 1.043 121 R CA 1.344 57.417 56.100 -0.046 0.000 1.006 121 R CB 0.097 30.383 30.300 -0.023 0.000 0.885 121 R HN 0.652 nan 8.270 nan 0.000 0.467 122 K N -0.306 120.040 120.400 -0.091 0.000 2.217 122 K HA -0.077 4.244 4.320 0.001 0.000 0.202 122 K C 1.201 177.744 176.600 -0.095 0.000 1.051 122 K CA 1.109 57.348 56.287 -0.080 0.000 0.952 122 K CB 0.116 32.576 32.500 -0.066 0.000 0.736 122 K HN 0.170 nan 8.250 nan 0.000 0.453 123 E N 0.283 120.386 120.200 -0.161 0.000 2.206 123 E HA 0.041 4.392 4.350 0.001 0.000 0.195 123 E C 0.024 176.575 176.600 -0.081 0.000 0.935 123 E CA 0.077 56.394 56.400 -0.138 0.000 0.875 123 E CB 0.211 29.784 29.700 -0.212 0.000 0.841 123 E HN 0.306 nan 8.360 nan 0.000 0.477 124 Y N 1.887 122.044 120.300 -0.239 0.000 2.724 124 Y HA 0.220 4.771 4.550 0.001 0.000 0.332 124 Y C 0.151 175.597 175.900 -0.757 0.000 1.276 124 Y CA -0.856 56.937 58.100 -0.512 0.000 1.597 124 Y CB 0.470 38.715 38.460 -0.359 0.000 1.584 124 Y HN -0.115 nan 8.280 nan 0.000 0.478 125 S N 0.085 115.485 115.700 -0.499 0.000 2.543 125 S HA 0.420 4.891 4.470 0.001 0.000 0.271 125 S C 0.763 175.332 174.600 -0.052 0.000 1.148 125 S CA -0.240 57.811 58.200 -0.248 0.000 0.914 125 S CB 1.265 64.403 63.200 -0.103 0.000 1.096 125 S HN 0.640 nan 8.310 nan 0.000 0.471 126 G N 2.599 111.485 108.800 0.143 0.000 2.514 126 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 126 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 126 G C 1.244 176.172 174.900 0.046 0.000 1.198 126 G CA 1.771 46.966 45.100 0.158 0.000 0.780 126 G HN 0.829 nan 8.290 nan 0.000 0.565 127 T N 0.675 115.242 114.554 0.021 0.000 2.649 127 T HA -0.211 4.139 4.350 0.001 0.000 0.268 127 T C 2.216 176.908 174.700 -0.014 0.000 1.036 127 T CA 2.037 64.133 62.100 -0.006 0.000 1.157 127 T CB -0.207 68.656 68.868 -0.009 0.000 0.861 127 T HN 0.477 nan 8.240 nan 0.000 0.445 128 E N 0.703 120.896 120.200 -0.013 0.000 2.046 128 E HA -0.021 4.329 4.350 0.001 0.000 0.190 128 E C 2.065 178.666 176.600 0.001 0.000 0.982 128 E CA 0.969 57.364 56.400 -0.009 0.000 0.800 128 E CB -0.552 29.137 29.700 -0.018 0.000 0.756 128 E HN 0.552 nan 8.360 nan 0.000 0.449 129 I N 0.486 121.058 120.570 0.004 0.000 2.118 129 I HA -0.364 3.806 4.170 0.001 0.000 0.241 129 I C 2.673 178.734 176.117 -0.094 0.000 1.070 129 I CA 1.777 63.076 61.300 -0.002 0.000 1.327 129 I CB -0.341 37.678 38.000 0.031 0.000 1.034 129 I HN 0.094 nan 8.210 nan 0.000 0.405 130 R N 0.098 120.543 120.500 -0.093 0.000 2.091 130 R HA -0.210 4.131 4.340 0.001 0.000 0.238 130 R C 2.447 178.691 176.300 -0.094 0.000 1.136 130 R CA 1.604 57.625 56.100 -0.131 0.000 0.959 130 R CB -0.458 29.777 30.300 -0.110 0.000 0.856 130 R HN 0.335 nan 8.270 nan 0.000 0.437 131 R N 1.157 121.627 120.500 -0.050 0.000 2.091 131 R HA -0.153 4.188 4.340 0.001 0.000 0.238 131 R C 2.138 178.438 176.300 -0.000 0.000 1.136 131 R CA 1.619 57.705 56.100 -0.023 0.000 0.959 131 R CB -0.037 30.257 30.300 -0.011 0.000 0.856 131 R HN 0.151 nan 8.270 nan 0.000 0.437 132 R N -0.204 120.309 120.500 0.022 0.000 2.075 132 R HA -0.072 4.269 4.340 0.001 0.000 0.232 132 R C 2.445 178.791 176.300 0.077 0.000 1.126 132 R CA 2.033 58.184 56.100 0.084 0.000 0.963 132 R CB -0.313 30.084 30.300 0.161 0.000 0.858 132 R HN 0.280 nan 8.270 nan 0.000 0.435 133 M N 0.384 119.951 119.600 -0.056 0.000 2.080 133 M HA -0.213 4.268 4.480 0.001 0.000 0.260 133 M C 2.247 178.543 176.300 -0.006 0.000 1.068 133 M CA 1.712 56.948 55.300 -0.107 0.000 1.109 133 M CB -0.264 32.139 32.600 -0.327 0.000 1.342 133 M HN 0.166 nan 8.290 nan 0.000 0.405 134 L N 0.415 121.622 121.223 -0.027 0.000 2.240 134 L HA -0.151 4.190 4.340 0.001 0.000 0.211 134 L C 1.755 178.635 176.870 0.017 0.000 1.106 134 L CA 0.873 55.708 54.840 -0.009 0.000 0.793 134 L CB -0.406 41.635 42.059 -0.029 0.000 0.927 134 L HN 0.487 nan 8.230 nan 0.000 0.446 135 N N -0.876 117.841 118.700 0.029 0.000 2.236 135 N HA 0.070 4.811 4.740 0.001 0.000 0.196 135 N C 0.988 176.531 175.510 0.055 0.000 1.114 135 N CA 0.756 53.828 53.050 0.036 0.000 0.859 135 N CB 0.715 39.220 38.487 0.029 0.000 0.982 135 N HN 0.118 nan 8.380 nan 0.000 0.493 136 G N -0.455 108.394 108.800 0.081 0.000 2.134 136 G HA2 -0.238 3.723 3.960 0.001 0.000 0.209 136 G HA3 -0.238 3.723 3.960 0.001 0.000 0.209 136 G C -0.434 174.538 174.900 0.120 0.000 0.993 136 G CA -0.055 45.106 45.100 0.101 0.000 0.669 136 G HN 0.470 nan 8.290 nan 0.000 0.519 137 E N 0.097 120.382 120.200 0.142 0.000 2.359 137 E HA 0.548 4.899 4.350 0.001 0.000 0.255 137 E C 0.301 177.025 176.600 0.206 0.000 1.191 137 E CA -0.764 55.723 56.400 0.146 0.000 0.952 137 E CB 0.656 30.431 29.700 0.125 0.000 1.152 137 E HN 0.045 nan 8.360 nan 0.000 0.496 138 K N 1.280 121.784 120.400 0.175 0.000 2.185 138 K HA 0.119 4.440 4.320 0.001 0.000 0.271 138 K C 0.191 176.935 176.600 0.239 0.000 1.013 138 K CA -0.083 56.294 56.287 0.150 0.000 0.943 138 K CB 0.984 33.564 32.500 0.134 0.000 0.998 138 K HN 0.795 nan 8.250 nan 0.000 0.468 139 W N 1.344 122.684 121.300 0.067 0.000 2.396 139 W HA 0.151 4.811 4.660 0.001 0.000 0.216 139 W C 0.676 177.130 176.519 -0.107 0.000 0.949 139 W CA -0.188 57.125 57.345 -0.052 0.000 1.168 139 W CB -0.100 29.361 29.460 0.001 0.000 0.829 139 W HN 0.580 nan 8.180 nan 0.000 0.663 140 E N 1.847 121.596 120.200 -0.752 0.000 2.147 140 E HA -0.310 4.041 4.350 0.001 0.000 0.199 140 E C 1.658 178.133 176.600 -0.208 0.000 1.005 140 E CA 2.682 58.696 56.400 -0.645 0.000 0.810 140 E CB -0.570 28.766 29.700 -0.607 0.000 0.736 140 E HN 0.633 nan 8.360 nan 0.000 0.460 141 H N -0.891 118.134 119.070 -0.076 0.000 2.547 141 H HA 0.143 4.700 4.556 0.001 0.000 0.266 141 H C 1.520 176.913 175.328 0.108 0.000 0.988 141 H CA 0.237 56.288 56.048 0.004 0.000 1.147 141 H CB -0.156 29.602 29.762 -0.005 0.000 1.365 141 H HN 0.095 nan 8.280 nan 0.000 0.589 142 L N 0.592 121.612 121.223 -0.339 0.000 2.477 142 L HA 0.178 4.518 4.340 0.001 0.000 0.220 142 L C 0.355 177.223 176.870 -0.003 0.000 1.106 142 L CA -0.121 54.699 54.840 -0.032 0.000 0.851 142 L CB 0.267 42.320 42.059 -0.010 0.000 0.994 142 L HN 0.337 nan 8.230 nan 0.000 0.462 143 V N -4.970 114.982 119.914 0.063 0.000 3.074 143 V HA 0.647 4.768 4.120 0.001 0.000 0.314 143 V C -2.708 173.423 176.094 0.062 0.000 1.117 143 V CA -2.543 59.814 62.300 0.095 0.000 1.014 143 V CB 1.612 33.591 31.823 0.261 0.000 1.057 143 V HN -0.213 nan 8.190 nan 0.000 0.438 144 P HA 0.229 nan 4.420 nan 0.000 0.271 144 P C 0.500 177.824 177.300 0.039 0.000 1.233 144 P CA -0.104 63.021 63.100 0.041 0.000 0.789 144 P CB 0.471 32.213 31.700 0.070 0.000 0.951 145 K N 1.028 121.435 120.400 0.010 0.000 2.097 145 K HA -0.126 4.195 4.320 0.001 0.000 0.205 145 K C 1.838 178.440 176.600 0.003 0.000 1.050 145 K CA 1.683 57.969 56.287 -0.002 0.000 0.938 145 K CB -0.579 31.912 32.500 -0.015 0.000 0.718 145 K HN 0.432 nan 8.250 nan 0.000 0.442 146 A N 1.198 124.016 122.820 -0.004 0.000 1.978 146 A HA -0.126 4.195 4.320 0.001 0.000 0.220 146 A C 2.345 179.923 177.584 -0.011 0.000 1.170 146 A CA 1.420 53.445 52.037 -0.021 0.000 0.636 146 A CB -0.526 18.447 19.000 -0.046 0.000 0.810 146 A HN 0.065 nan 8.150 nan 0.000 0.448 147 V N -0.233 119.699 119.914 0.029 0.000 2.255 147 V HA -0.229 3.892 4.120 0.001 0.000 0.243 147 V C 2.501 178.653 176.094 0.098 0.000 1.038 147 V CA 1.764 64.097 62.300 0.055 0.000 1.008 147 V CB -1.332 30.570 31.823 0.132 0.000 0.645 147 V HN 0.366 nan 8.190 nan 0.000 0.449 148 V N 0.970 120.979 119.914 0.159 0.000 2.251 148 V HA -0.432 3.688 4.120 0.001 0.000 0.259 148 V C 2.289 178.431 176.094 0.081 0.000 1.078 148 V CA 2.623 65.006 62.300 0.139 0.000 1.072 148 V CB -1.185 30.618 31.823 -0.034 0.000 0.681 148 V HN 0.551 nan 8.190 nan 0.000 0.454 149 D N -0.053 120.364 120.400 0.028 0.000 2.123 149 D HA -0.133 4.508 4.640 0.001 0.000 0.196 149 D C 2.136 178.441 176.300 0.007 0.000 0.992 149 D CA 1.590 55.596 54.000 0.011 0.000 0.833 149 D CB -0.530 40.265 40.800 -0.008 0.000 0.954 149 D HN 0.415 nan 8.370 nan 0.000 0.455 150 V N 1.111 121.016 119.914 -0.016 0.000 2.307 150 V HA -0.189 3.932 4.120 0.001 0.000 0.245 150 V C 2.538 178.593 176.094 -0.064 0.000 1.045 150 V CA 1.018 63.283 62.300 -0.058 0.000 1.024 150 V CB -0.377 31.379 31.823 -0.112 0.000 0.651 150 V HN 0.164 nan 8.190 nan 0.000 0.449 151 I N -0.267 120.277 120.570 -0.043 0.000 2.264 151 I HA -0.286 3.885 4.170 0.001 0.000 0.248 151 I C 2.563 178.732 176.117 0.087 0.000 1.111 151 I CA 1.682 62.973 61.300 -0.014 0.000 1.382 151 I CB -0.399 37.647 38.000 0.077 0.000 1.060 151 I HN 0.268 nan 8.210 nan 0.000 0.418 152 K N 0.973 121.439 120.400 0.110 0.000 2.002 152 K HA -0.269 4.052 4.320 0.001 0.000 0.209 152 K C 2.160 178.791 176.600 0.052 0.000 1.048 152 K CA 1.834 58.173 56.287 0.088 0.000 0.930 152 K CB -0.184 32.362 32.500 0.076 0.000 0.714 152 K HN 0.287 nan 8.250 nan 0.000 0.438 153 E N 1.025 121.241 120.200 0.027 0.000 2.108 153 E HA -0.238 4.113 4.350 0.001 0.000 0.203 153 E C 1.669 178.286 176.600 0.030 0.000 1.022 153 E CA 2.146 58.557 56.400 0.019 0.000 0.823 153 E CB -0.269 29.433 29.700 0.003 0.000 0.744 153 E HN 0.593 nan 8.360 nan 0.000 0.456 154 I N -2.429 118.158 120.570 0.029 0.000 3.928 154 I HA 0.199 4.370 4.170 0.001 0.000 0.335 154 I C -0.274 175.891 176.117 0.079 0.000 1.325 154 I CA -0.345 60.982 61.300 0.046 0.000 1.107 154 I CB 0.022 38.037 38.000 0.025 0.000 1.014 154 I HN -0.115 nan 8.210 nan 0.000 0.400 155 K N 2.023 122.472 120.400 0.081 0.000 3.490 155 K HA -0.186 4.135 4.320 0.001 0.000 0.273 155 K C 1.244 177.925 176.600 0.135 0.000 0.916 155 K CA 0.257 56.605 56.287 0.103 0.000 0.718 155 K CB -1.781 30.771 32.500 0.087 0.000 1.477 155 K HN 0.721 nan 8.250 nan 0.000 0.452 156 G N 0.421 109.326 108.800 0.176 0.000 2.421 156 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 156 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 156 G C 1.392 176.408 174.900 0.192 0.000 1.171 156 G CA 0.874 46.165 45.100 0.318 0.000 0.775 156 G HN 0.246 nan 8.290 nan 0.000 0.543 157 V N 1.141 121.138 119.914 0.138 0.000 2.332 157 V HA -0.240 3.881 4.120 0.001 0.000 0.248 157 V C 2.677 178.812 176.094 0.067 0.000 1.055 157 V CA 2.359 64.703 62.300 0.074 0.000 1.038 157 V CB -0.710 31.201 31.823 0.146 0.000 0.651 157 V HN 0.510 nan 8.190 nan 0.000 0.450 158 E N 0.162 120.413 120.200 0.086 0.000 2.058 158 E HA -0.276 4.075 4.350 0.001 0.000 0.194 158 E C 2.401 179.033 176.600 0.052 0.000 0.997 158 E CA 1.480 57.920 56.400 0.068 0.000 0.801 158 E CB -0.304 29.439 29.700 0.072 0.000 0.746 158 E HN 0.528 nan 8.360 nan 0.000 0.450 159 R N 0.817 121.353 120.500 0.060 0.000 2.094 159 R HA -0.207 4.134 4.340 0.001 0.000 0.239 159 R C 2.367 178.667 176.300 0.001 0.000 1.137 159 R CA 1.294 57.422 56.100 0.047 0.000 0.943 159 R CB -0.333 29.994 30.300 0.046 0.000 0.850 159 R HN 0.114 nan 8.270 nan 0.000 0.433 160 L N 1.389 122.588 121.223 -0.040 0.000 2.042 160 L HA -0.164 4.177 4.340 0.001 0.000 0.210 160 L C 2.339 179.186 176.870 -0.038 0.000 1.076 160 L CA 1.834 56.626 54.840 -0.080 0.000 0.749 160 L CB -0.540 41.447 42.059 -0.121 0.000 0.893 160 L HN 0.209 nan 8.230 nan 0.000 0.432 161 R N -1.137 119.356 120.500 -0.011 0.000 2.148 161 R HA -0.099 4.242 4.340 0.001 0.000 0.223 161 R C 2.170 178.475 176.300 0.008 0.000 1.088 161 R CA 0.867 56.969 56.100 0.002 0.000 0.985 161 R CB -0.106 30.206 30.300 0.021 0.000 0.880 161 R HN 0.343 nan 8.270 nan 0.000 0.451 162 K N 0.634 121.043 120.400 0.015 0.000 2.103 162 K HA -0.036 4.284 4.320 0.001 0.000 0.204 162 K C 1.937 178.545 176.600 0.013 0.000 1.052 162 K CA 0.941 57.240 56.287 0.019 0.000 0.945 162 K CB -0.001 32.517 32.500 0.031 0.000 0.722 162 K HN 0.097 nan 8.250 nan 0.000 0.443 163 L N 0.838 122.066 121.223 0.008 0.000 2.201 163 L HA -0.084 4.256 4.340 0.001 0.000 0.212 163 L C 1.324 178.191 176.870 -0.006 0.000 1.105 163 L CA 0.068 54.909 54.840 0.002 0.000 0.775 163 L CB -0.496 41.559 42.059 -0.008 0.000 0.913 163 L HN 0.126 nan 8.230 nan 0.000 0.440 164 A N 0.000 122.814 122.820 -0.010 0.000 2.254 164 A HA 0.000 4.321 4.320 0.001 0.000 0.244 164 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 164 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486