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 2cnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 1.883 120.573 118.700 -0.017 0.000 2.424 2 N HA 0.599 5.340 4.740 0.001 0.000 0.271 2 N C -1.644 173.828 175.510 -0.063 0.000 0.985 2 N CA -0.506 52.512 53.050 -0.053 0.000 0.921 2 N CB 2.098 40.548 38.487 -0.062 0.000 1.149 2 N HN 0.475 nan 8.380 nan 0.000 0.492 3 T N 2.323 116.833 114.554 -0.072 0.000 2.812 3 T HA 0.446 4.796 4.350 0.001 0.000 0.282 3 T C -0.086 174.559 174.700 -0.091 0.000 0.990 3 T CA -0.423 61.639 62.100 -0.063 0.000 0.960 3 T CB 0.843 69.693 68.868 -0.029 0.000 0.948 3 T HN 0.234 nan 8.240 nan 0.000 0.438 4 I N 3.462 123.963 120.570 -0.115 0.000 2.353 4 I HA 0.514 4.684 4.170 0.001 0.000 0.293 4 I C 0.533 176.637 176.117 -0.021 0.000 0.992 4 I CA -0.020 61.218 61.300 -0.104 0.000 1.268 4 I CB 1.299 39.166 38.000 -0.222 0.000 1.387 4 I HN 0.732 nan 8.210 nan 0.000 0.478 5 S N 5.987 121.688 115.700 0.002 0.000 2.685 5 S HA 0.584 5.055 4.470 0.001 0.000 0.282 5 S C -0.525 174.100 174.600 0.042 0.000 1.159 5 S CA -1.008 57.207 58.200 0.025 0.000 0.833 5 S CB 1.327 64.539 63.200 0.020 0.000 1.151 5 S HN 0.265 nan 8.310 nan 0.000 0.485 6 I N 1.659 122.257 120.570 0.047 0.000 2.710 6 I HA 0.088 4.258 4.170 0.001 0.000 0.286 6 I C 0.095 176.247 176.117 0.058 0.000 1.181 6 I CA -0.294 61.040 61.300 0.057 0.000 1.430 6 I CB 0.245 38.276 38.000 0.052 0.000 1.367 6 I HN 0.722 nan 8.210 nan 0.000 0.577 7 L N 8.179 129.444 121.223 0.071 0.000 2.363 7 L HA 0.137 4.477 4.340 0.001 0.000 0.286 7 L C 0.732 177.628 176.870 0.044 0.000 1.106 7 L CA 0.303 55.181 54.840 0.063 0.000 0.859 7 L CB 0.128 42.233 42.059 0.077 0.000 1.223 7 L HN 0.750 nan 8.230 nan 0.000 0.446 8 S N 1.828 117.553 115.700 0.043 0.000 2.713 8 S HA 0.330 4.801 4.470 0.001 0.000 0.277 8 S C 1.184 175.810 174.600 0.044 0.000 1.168 8 S CA 0.008 58.232 58.200 0.040 0.000 0.994 8 S CB 1.057 64.281 63.200 0.040 0.000 1.054 8 S HN 0.618 nan 8.310 nan 0.000 0.555 9 T N 1.689 116.273 114.554 0.049 0.000 2.720 9 T HA -0.117 4.233 4.350 0.001 0.000 0.268 9 T C 2.018 176.772 174.700 0.090 0.000 1.037 9 T CA 2.228 64.371 62.100 0.071 0.000 1.144 9 T CB -1.215 67.689 68.868 0.060 0.000 0.864 9 T HN 0.935 nan 8.240 nan 0.000 0.444 10 T N 0.595 115.190 114.554 0.068 0.000 2.915 10 T HA -0.092 4.259 4.350 0.001 0.000 0.269 10 T C 1.380 176.125 174.700 0.076 0.000 1.071 10 T CA 0.999 63.140 62.100 0.068 0.000 1.132 10 T CB -0.287 68.610 68.868 0.049 0.000 0.878 10 T HN 0.256 nan 8.240 nan 0.000 0.479 11 D N 1.139 121.581 120.400 0.070 0.000 2.312 11 D HA 0.118 4.759 4.640 0.001 0.000 0.211 11 D C 2.040 178.391 176.300 0.085 0.000 0.964 11 D CA 0.276 54.316 54.000 0.067 0.000 0.877 11 D CB -0.164 40.667 40.800 0.052 0.000 0.924 11 D HN 0.382 nan 8.370 nan 0.000 0.515 12 L N 0.819 122.117 121.223 0.124 0.000 2.017 12 L HA -0.129 4.212 4.340 0.001 0.000 0.208 12 L C -0.372 176.647 176.870 0.248 0.000 1.073 12 L CA 1.337 56.290 54.840 0.188 0.000 0.745 12 L CB -1.713 40.500 42.059 0.257 0.000 0.894 12 L HN 0.019 nan 8.230 nan 0.000 0.432 13 P HA -0.232 nan 4.420 nan 0.000 0.216 13 P C 1.545 178.941 177.300 0.160 0.000 1.157 13 P CA 2.061 65.316 63.100 0.257 0.000 0.880 13 P CB -0.033 31.777 31.700 0.183 0.000 0.791 14 A N -0.196 122.685 122.820 0.100 0.000 1.883 14 A HA -0.178 4.142 4.320 0.001 0.000 0.217 14 A C 2.351 179.944 177.584 0.016 0.000 1.186 14 A CA 2.443 54.514 52.037 0.058 0.000 0.624 14 A CB -1.670 17.364 19.000 0.057 0.000 0.822 14 A HN 0.212 nan 8.150 nan 0.000 0.444 15 A N -1.507 121.299 122.820 -0.024 0.000 1.930 15 A HA -0.165 4.155 4.320 0.001 0.000 0.217 15 A C 2.107 179.464 177.584 -0.377 0.000 1.175 15 A CA 1.271 53.172 52.037 -0.226 0.000 0.627 15 A CB -0.896 17.863 19.000 -0.402 0.000 0.815 15 A HN 0.884 nan 8.150 nan 0.000 0.443 16 W N 0.595 121.524 121.300 -0.618 0.000 2.363 16 W HA -0.200 4.461 4.660 0.001 0.000 0.296 16 W C 1.772 178.047 176.519 -0.407 0.000 1.212 16 W CA 1.738 58.527 57.345 -0.927 0.000 1.260 16 W CB -0.111 28.937 29.460 -0.687 0.000 1.131 16 W HN 0.366 nan 8.180 nan 0.000 0.530 17 Q N 0.840 120.457 119.800 -0.306 0.000 2.050 17 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 17 Q C 2.241 178.114 176.000 -0.211 0.000 0.980 17 Q CA 1.920 57.550 55.803 -0.289 0.000 0.840 17 Q CB -1.052 27.621 28.738 -0.108 0.000 0.898 17 Q HN 0.495 nan 8.270 nan 0.000 0.424 18 I N 0.835 121.365 120.570 -0.066 0.000 2.264 18 I HA -0.282 3.889 4.170 0.001 0.000 0.248 18 I C 2.391 178.560 176.117 0.086 0.000 1.111 18 I CA 1.293 62.637 61.300 0.073 0.000 1.382 18 I CB -0.283 37.877 38.000 0.267 0.000 1.060 18 I HN 0.215 nan 8.210 nan 0.000 0.418 19 E N 1.177 121.420 120.200 0.072 0.000 2.058 19 E HA -0.261 4.089 4.350 0.001 0.000 0.194 19 E C 2.186 178.740 176.600 -0.076 0.000 0.997 19 E CA 1.622 58.088 56.400 0.110 0.000 0.801 19 E CB -0.090 29.554 29.700 -0.095 0.000 0.746 19 E HN 0.381 nan 8.360 nan 0.000 0.450 20 Q N 0.202 119.786 119.800 -0.359 0.000 2.084 20 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 20 Q C 2.421 178.315 176.000 -0.177 0.000 0.978 20 Q CA 1.583 57.183 55.803 -0.338 0.000 0.844 20 Q CB -0.386 28.069 28.738 -0.473 0.000 0.898 20 Q HN 0.363 nan 8.270 nan 0.000 0.426 21 R N 0.186 120.598 120.500 -0.148 0.000 2.062 21 R HA 0.006 4.347 4.340 0.001 0.000 0.229 21 R C 2.294 178.540 176.300 -0.090 0.000 1.128 21 R CA 1.184 57.222 56.100 -0.102 0.000 0.960 21 R CB -0.276 29.977 30.300 -0.078 0.000 0.855 21 R HN 0.237 nan 8.270 nan 0.000 0.432 22 A N 0.947 123.714 122.820 -0.089 0.000 1.874 22 A HA -0.022 4.298 4.320 0.001 0.000 0.214 22 A C 0.665 178.117 177.584 -0.221 0.000 1.189 22 A CA 0.586 52.523 52.037 -0.167 0.000 0.615 22 A CB -0.323 18.536 19.000 -0.235 0.000 0.830 22 A HN 0.213 nan 8.150 nan 0.000 0.443 23 H N -0.623 118.389 119.070 -0.096 0.000 2.683 23 H HA 0.371 4.927 4.556 0.001 0.000 0.339 23 H C 1.365 176.633 175.328 -0.099 0.000 1.081 23 H CA 0.373 56.373 56.048 -0.079 0.000 1.432 23 H CB 1.393 31.112 29.762 -0.071 0.000 1.462 23 H HN 0.326 nan 8.280 nan 0.000 0.557 24 A N 4.072 126.903 122.820 0.018 0.000 2.015 24 A HA -0.083 4.238 4.320 0.001 0.000 0.219 24 A C 0.466 177.779 177.584 -0.451 0.000 1.163 24 A CA 0.901 52.818 52.037 -0.201 0.000 0.646 24 A CB -0.057 18.834 19.000 -0.182 0.000 0.806 24 A HN 0.487 nan 8.150 nan 0.000 0.448 25 F N 0.943 120.918 119.950 0.043 0.000 2.449 25 F HA 0.308 4.836 4.527 0.001 0.000 0.329 25 F C -2.324 173.486 175.800 0.016 0.000 1.245 25 F CA -2.698 55.312 58.000 0.016 0.000 1.193 25 F CB 0.761 39.742 39.000 -0.031 0.000 1.425 25 F HN 0.000 nan 8.300 nan 0.000 0.544 26 P HA -0.129 nan 4.420 nan 0.000 0.267 26 P C -0.001 177.439 177.300 0.232 0.000 1.200 26 P CA -0.064 63.077 63.100 0.068 0.000 0.772 26 P CB 0.727 32.425 31.700 -0.005 0.000 0.855 27 W N 1.553 122.903 121.300 0.083 0.000 2.187 27 W HA 0.047 4.707 4.660 0.001 0.000 0.348 27 W C 1.242 177.952 176.519 0.318 0.000 1.282 27 W CA -0.342 57.116 57.345 0.188 0.000 1.271 27 W CB -0.666 28.953 29.460 0.266 0.000 1.170 27 W HN 0.375 nan 8.180 nan 0.000 0.583 28 S N 0.428 116.386 115.700 0.431 0.000 2.593 28 S HA 0.004 4.475 4.470 0.001 0.000 0.269 28 S C 1.100 175.881 174.600 0.301 0.000 1.334 28 S CA -0.113 58.298 58.200 0.351 0.000 1.015 28 S CB 1.176 64.470 63.200 0.157 0.000 0.912 28 S HN 0.596 nan 8.310 nan 0.000 0.541 29 E N 1.532 121.770 120.200 0.064 0.000 2.070 29 E HA -0.249 4.102 4.350 0.001 0.000 0.197 29 E C 1.812 178.401 176.600 -0.018 0.000 1.004 29 E CA 1.655 57.842 56.400 -0.355 0.000 0.805 29 E CB -0.185 29.297 29.700 -0.362 0.000 0.744 29 E HN 0.761 nan 8.360 nan 0.000 0.451 30 K N -0.525 119.866 120.400 -0.014 0.000 2.063 30 K HA -0.118 4.202 4.320 0.001 0.000 0.208 30 K C 2.234 178.793 176.600 -0.069 0.000 1.048 30 K CA 1.843 58.114 56.287 -0.026 0.000 0.928 30 K CB -0.132 32.339 32.500 -0.049 0.000 0.713 30 K HN 0.127 nan 8.250 nan 0.000 0.442 31 T N 0.762 115.250 114.554 -0.109 0.000 2.708 31 T HA -0.144 4.206 4.350 0.001 0.000 0.266 31 T C 1.463 175.957 174.700 -0.344 0.000 1.037 31 T CA 1.179 63.078 62.100 -0.335 0.000 1.146 31 T CB -0.346 68.210 68.868 -0.519 0.000 0.865 31 T HN 0.166 nan 8.240 nan 0.000 0.435 32 F N 1.030 120.909 119.950 -0.120 0.000 2.069 32 F HA -0.068 4.459 4.527 0.001 0.000 0.298 32 F C 1.668 177.280 175.800 -0.312 0.000 1.113 32 F CA 1.361 59.361 58.000 0.001 0.000 1.214 32 F CB -0.397 38.622 39.000 0.031 0.000 0.978 32 F HN 0.111 nan 8.300 nan 0.000 0.474 33 F N -0.080 119.827 119.950 -0.072 0.000 2.456 33 F HA 0.095 4.622 4.527 0.001 0.000 0.298 33 F C 2.527 178.183 175.800 -0.239 0.000 1.104 33 F CA 0.940 58.843 58.000 -0.162 0.000 1.435 33 F CB -1.142 37.784 39.000 -0.124 0.000 1.078 33 F HN 0.021 nan 8.300 nan 0.000 0.546 34 G N -0.407 108.309 108.800 -0.140 0.000 2.421 34 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 34 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 34 G C 0.763 175.436 174.900 -0.378 0.000 1.143 34 G CA 0.164 45.136 45.100 -0.213 0.000 0.784 34 G HN 0.292 nan 8.290 nan 0.000 0.541 35 N N 1.157 119.536 118.700 -0.534 0.000 3.259 35 N HA 0.213 4.953 4.740 0.001 0.000 0.308 35 N C -0.444 174.372 175.510 -1.157 0.000 1.334 35 N CA 0.071 52.635 53.050 -0.810 0.000 1.202 35 N CB 0.302 38.515 38.487 -0.458 0.000 1.485 35 N HN 0.198 nan 8.380 nan 0.000 0.549 36 Q N -0.363 118.800 119.800 -1.062 0.000 2.511 36 Q HA 0.615 4.956 4.340 0.001 0.000 0.289 36 Q C 0.394 176.199 176.000 -0.326 0.000 1.021 36 Q CA -0.743 54.684 55.803 -0.627 0.000 0.785 36 Q CB 2.165 30.715 28.738 -0.313 0.000 1.472 36 Q HN 0.318 nan 8.270 nan 0.000 0.411 37 G N 0.889 109.677 108.800 -0.020 0.000 2.443 37 G HA2 -0.189 3.771 3.960 0.001 0.000 0.209 37 G HA3 -0.189 3.771 3.960 0.001 0.000 0.209 37 G C -0.938 174.097 174.900 0.225 0.000 1.176 37 G CA -0.575 44.579 45.100 0.090 0.000 1.074 37 G HN 0.502 nan 8.290 nan 0.000 0.577 38 E N 1.079 121.389 120.200 0.184 0.000 2.452 38 E HA 0.431 4.781 4.350 0.001 0.000 0.261 38 E C 1.059 177.763 176.600 0.172 0.000 0.987 38 E CA 0.731 57.220 56.400 0.149 0.000 0.926 38 E CB 0.155 29.910 29.700 0.093 0.000 0.934 38 E HN 0.637 nan 8.360 nan 0.000 0.452 39 R N 0.706 121.252 120.500 0.077 0.000 3.922 39 R HA -0.242 4.099 4.340 0.001 0.000 0.447 39 R C -0.797 175.423 176.300 -0.134 0.000 1.035 39 R CA 0.819 56.897 56.100 -0.036 0.000 1.289 39 R CB -1.746 28.498 30.300 -0.094 0.000 1.906 39 R HN 0.483 nan 8.270 nan 0.000 0.540 40 Y N 0.443 120.781 120.300 0.065 0.000 2.326 40 Y HA 0.366 4.917 4.550 0.001 0.000 0.337 40 Y C 0.422 176.361 175.900 0.064 0.000 1.023 40 Y CA -0.875 57.273 58.100 0.080 0.000 1.143 40 Y CB 1.186 39.696 38.460 0.084 0.000 1.183 40 Y HN -0.013 nan 8.280 nan 0.000 0.485 41 L N 5.877 127.208 121.223 0.181 0.000 2.426 41 L HA 0.473 4.814 4.340 0.001 0.000 0.255 41 L C -1.257 175.714 176.870 0.168 0.000 1.080 41 L CA -0.476 54.445 54.840 0.135 0.000 0.960 41 L CB -0.602 41.503 42.059 0.078 0.000 1.326 41 L HN 0.520 nan 8.230 nan 0.000 0.441 42 N N 4.827 123.634 118.700 0.178 0.000 2.430 42 N HA 0.634 5.375 4.740 0.001 0.000 0.292 42 N C -1.034 174.559 175.510 0.139 0.000 1.051 42 N CA -0.240 52.916 53.050 0.177 0.000 0.917 42 N CB 2.144 40.720 38.487 0.149 0.000 1.164 42 N HN 0.435 nan 8.380 nan 0.000 0.484 43 L N 0.883 122.201 121.223 0.157 0.000 2.388 43 L HA 0.554 4.895 4.340 0.001 0.000 0.264 43 L C -0.016 176.944 176.870 0.151 0.000 0.998 43 L CA -0.990 53.924 54.840 0.125 0.000 0.817 43 L CB 2.239 44.359 42.059 0.101 0.000 1.338 43 L HN 0.475 nan 8.230 nan 0.000 0.414 44 K N 1.839 122.301 120.400 0.104 0.000 2.328 44 K HA 0.739 5.059 4.320 0.001 0.000 0.246 44 K C -1.436 175.174 176.600 0.017 0.000 0.955 44 K CA -0.805 55.542 56.287 0.099 0.000 0.817 44 K CB 2.900 35.455 32.500 0.092 0.000 1.208 44 K HN 0.479 nan 8.250 nan 0.000 0.432 45 L N 1.862 123.072 121.223 -0.021 0.000 2.305 45 L HA 0.352 4.693 4.340 0.001 0.000 0.284 45 L C -1.155 175.638 176.870 -0.127 0.000 1.013 45 L CA -0.212 54.571 54.840 -0.096 0.000 0.819 45 L CB 1.844 43.825 42.059 -0.130 0.000 1.227 45 L HN 0.799 nan 8.230 nan 0.000 0.417 46 T N 4.733 119.219 114.554 -0.113 0.000 2.753 46 T HA 0.520 4.871 4.350 0.001 0.000 0.297 46 T C 0.016 174.631 174.700 -0.143 0.000 0.981 46 T CA -0.340 61.689 62.100 -0.120 0.000 0.956 46 T CB 1.082 69.915 68.868 -0.058 0.000 0.936 46 T HN 0.653 nan 8.240 nan 0.000 0.463 47 A N 4.323 127.003 122.820 -0.234 0.000 2.294 47 A HA 0.593 4.913 4.320 0.001 0.000 0.316 47 A C 0.641 178.210 177.584 -0.024 0.000 1.359 47 A CA -0.489 51.447 52.037 -0.168 0.000 0.956 47 A CB -0.132 18.662 19.000 -0.345 0.000 1.155 47 A HN 0.897 nan 8.150 nan 0.000 0.544 48 D N 1.162 121.568 120.400 0.011 0.000 4.230 48 D HA -0.176 4.465 4.640 0.001 0.000 0.138 48 D C -0.070 176.242 176.300 0.020 0.000 0.772 48 D CA 2.114 56.134 54.000 0.033 0.000 1.136 48 D CB -0.521 40.321 40.800 0.070 0.000 0.547 48 D HN 0.644 nan 8.370 nan 0.000 0.537 49 D N 1.247 121.670 120.400 0.037 0.000 2.772 49 D HA 0.246 4.887 4.640 0.001 0.000 0.272 49 D C -0.060 176.259 176.300 0.033 0.000 1.314 49 D CA 0.007 54.024 54.000 0.028 0.000 0.835 49 D CB 0.565 41.383 40.800 0.030 0.000 1.080 49 D HN 0.085 nan 8.370 nan 0.000 0.482 50 R N 0.402 120.915 120.500 0.022 0.000 2.686 50 R HA 0.410 4.750 4.340 0.001 0.000 0.283 50 R C -0.381 175.877 176.300 -0.070 0.000 0.978 50 R CA -0.694 55.421 56.100 0.025 0.000 0.897 50 R CB 2.673 33.051 30.300 0.131 0.000 1.192 50 R HN 0.014 nan 8.270 nan 0.000 0.457 51 M N 2.569 122.145 119.600 -0.040 0.000 2.268 51 M HA 0.086 4.566 4.480 0.001 0.000 0.349 51 M C 0.469 176.659 176.300 -0.184 0.000 1.485 51 M CA 0.449 55.707 55.300 -0.070 0.000 1.094 51 M CB 1.128 33.739 32.600 0.020 0.000 1.843 51 M HN 0.888 nan 8.290 nan 0.000 0.460 52 A N 4.193 126.790 122.820 -0.372 0.000 1.973 52 A HA 0.614 4.935 4.320 0.001 0.000 0.210 52 A C 0.550 177.991 177.584 -0.237 0.000 1.200 52 A CA 0.882 52.519 52.037 -0.667 0.000 0.707 52 A CB 0.271 18.639 19.000 -1.054 0.000 0.862 52 A HN 0.832 nan 8.150 nan 0.000 0.461 53 A N -1.126 121.625 122.820 -0.115 0.000 2.612 53 A HA 0.659 4.980 4.320 0.001 0.000 0.293 53 A C -1.007 176.632 177.584 0.092 0.000 1.075 53 A CA -0.407 51.599 52.037 -0.053 0.000 0.680 53 A CB 0.485 19.412 19.000 -0.121 0.000 1.279 53 A HN 1.223 nan 8.150 nan 0.000 0.411 54 F N -1.226 118.730 119.950 0.009 0.000 2.626 54 F HA 0.949 5.477 4.527 0.001 0.000 0.311 54 F C -0.311 175.525 175.800 0.060 0.000 1.088 54 F CA -0.842 57.184 58.000 0.043 0.000 0.949 54 F CB 1.641 40.694 39.000 0.089 0.000 1.322 54 F HN 1.187 nan 8.300 nan 0.000 0.461 55 A N 2.702 125.646 122.820 0.207 0.000 2.398 55 A HA 0.781 5.102 4.320 0.001 0.000 0.301 55 A C -1.745 176.009 177.584 0.284 0.000 1.041 55 A CA -0.649 51.470 52.037 0.137 0.000 0.711 55 A CB 1.173 20.226 19.000 0.087 0.000 1.240 55 A HN 0.650 nan 8.150 nan 0.000 0.420 56 I N 2.409 123.167 120.570 0.313 0.000 2.330 56 I HA 0.515 4.686 4.170 0.001 0.000 0.289 56 I C -0.242 176.102 176.117 0.378 0.000 1.001 56 I CA 0.049 61.587 61.300 0.398 0.000 1.193 56 I CB 0.855 39.169 38.000 0.523 0.000 1.345 56 I HN 0.592 nan 8.210 nan 0.000 0.461 57 T N 5.952 120.706 114.554 0.333 0.000 2.921 57 T HA 0.329 4.680 4.350 0.001 0.000 0.297 57 T C -0.457 174.269 174.700 0.042 0.000 1.013 57 T CA -0.602 61.570 62.100 0.121 0.000 0.990 57 T CB 2.359 71.266 68.868 0.066 0.000 1.023 57 T HN 0.503 nan 8.240 nan 0.000 0.447 58 Q N 2.387 122.049 119.800 -0.229 0.000 2.293 58 Q HA 0.624 4.964 4.340 0.001 0.000 0.261 58 Q C -1.230 174.628 176.000 -0.237 0.000 0.960 58 Q CA -0.666 54.890 55.803 -0.412 0.000 0.882 58 Q CB 1.237 29.694 28.738 -0.468 0.000 1.275 58 Q HN 0.481 nan 8.270 nan 0.000 0.445 59 V N 4.442 124.252 119.914 -0.174 0.000 2.370 59 V HA 0.388 4.508 4.120 0.001 0.000 0.279 59 V C -0.507 175.542 176.094 -0.075 0.000 1.029 59 V CA -0.560 61.687 62.300 -0.087 0.000 0.870 59 V CB 1.546 33.341 31.823 -0.047 0.000 0.984 59 V HN 0.556 nan 8.190 nan 0.000 0.451 60 V N 6.569 126.456 119.914 -0.044 0.000 2.447 60 V HA 0.519 4.640 4.120 0.001 0.000 0.292 60 V C 0.435 176.526 176.094 -0.005 0.000 1.021 60 V CA -0.473 61.811 62.300 -0.027 0.000 0.850 60 V CB 0.884 32.691 31.823 -0.028 0.000 1.005 60 V HN 0.854 nan 8.190 nan 0.000 0.426 61 L N 2.263 123.484 121.223 -0.003 0.000 6.079 61 L HA -0.281 4.060 4.340 0.001 0.000 0.053 61 L C 1.132 178.009 176.870 0.012 0.000 2.483 61 L CA 1.722 56.566 54.840 0.006 0.000 1.581 61 L CB -0.730 41.335 42.059 0.009 0.000 2.843 61 L HN 0.948 nan 8.230 nan 0.000 1.020 62 D N -0.254 120.159 120.400 0.022 0.000 2.427 62 D HA 0.237 4.878 4.640 0.001 0.000 0.224 62 D C -0.007 176.317 176.300 0.039 0.000 1.157 62 D CA 0.074 54.089 54.000 0.024 0.000 0.828 62 D CB 0.148 40.961 40.800 0.021 0.000 0.974 62 D HN 0.582 nan 8.370 nan 0.000 0.498 63 E N -0.558 119.675 120.200 0.055 0.000 2.392 63 E HA 0.781 5.132 4.350 0.001 0.000 0.269 63 E C -1.244 175.400 176.600 0.074 0.000 0.924 63 E CA -1.493 54.971 56.400 0.107 0.000 0.784 63 E CB 2.333 32.164 29.700 0.218 0.000 1.292 63 E HN 0.119 nan 8.360 nan 0.000 0.447 64 A N 0.656 123.542 122.820 0.110 0.000 2.549 64 A HA 0.674 4.994 4.320 0.001 0.000 0.297 64 A C -1.138 176.480 177.584 0.058 0.000 1.061 64 A CA -0.638 51.415 52.037 0.027 0.000 0.690 64 A CB 2.017 21.013 19.000 -0.006 0.000 1.287 64 A HN 0.395 nan 8.150 nan 0.000 0.402 65 T N 1.925 116.394 114.554 -0.143 0.000 2.809 65 T HA 0.443 4.794 4.350 0.001 0.000 0.284 65 T C -0.632 173.818 174.700 -0.417 0.000 0.992 65 T CA -0.236 61.705 62.100 -0.265 0.000 0.957 65 T CB 0.981 69.537 68.868 -0.520 0.000 0.942 65 T HN 0.649 nan 8.240 nan 0.000 0.439 66 L N 4.469 125.593 121.223 -0.165 0.000 2.407 66 L HA 0.346 4.686 4.340 0.001 0.000 0.282 66 L C 0.137 177.008 176.870 0.002 0.000 1.110 66 L CA 0.020 54.816 54.840 -0.073 0.000 0.863 66 L CB -0.534 41.520 42.059 -0.007 0.000 1.207 66 L HN 0.581 nan 8.230 nan 0.000 0.454 67 F N 2.355 122.462 119.950 0.261 0.000 2.416 67 F HA 0.178 4.705 4.527 0.001 0.000 0.296 67 F C 1.099 177.084 175.800 0.308 0.000 1.099 67 F CA 0.135 58.369 58.000 0.390 0.000 1.427 67 F CB -0.142 39.215 39.000 0.596 0.000 1.079 67 F HN 0.556 nan 8.300 nan 0.000 0.536 68 N N -0.340 118.554 118.700 0.324 0.000 2.452 68 N HA 0.253 4.994 4.740 0.001 0.000 0.277 68 N C -1.982 173.542 175.510 0.023 0.000 1.078 68 N CA -0.306 52.782 53.050 0.063 0.000 0.947 68 N CB 1.851 40.218 38.487 -0.201 0.000 1.655 68 N HN -0.023 nan 8.380 nan 0.000 0.490 69 I N 2.224 122.773 120.570 -0.035 0.000 2.498 69 I HA 0.848 5.018 4.170 0.001 0.000 0.290 69 I C -1.294 174.615 176.117 -0.347 0.000 1.032 69 I CA -0.356 60.836 61.300 -0.180 0.000 1.073 69 I CB 1.666 39.649 38.000 -0.029 0.000 1.251 69 I HN 0.599 nan 8.210 nan 0.000 0.426 70 A N 6.439 128.867 122.820 -0.652 0.000 2.455 70 A HA 0.814 5.135 4.320 0.001 0.000 0.300 70 A C -1.828 175.494 177.584 -0.437 0.000 1.040 70 A CA -0.566 51.109 52.037 -0.604 0.000 0.697 70 A CB 1.707 20.328 19.000 -0.632 0.000 1.265 70 A HN 0.478 nan 8.150 nan 0.000 0.407 71 V N 2.576 122.333 119.914 -0.262 0.000 2.448 71 V HA 0.278 4.398 4.120 0.001 0.000 0.295 71 V C -0.021 176.042 176.094 -0.053 0.000 1.025 71 V CA -0.754 61.471 62.300 -0.126 0.000 0.859 71 V CB 1.744 33.515 31.823 -0.086 0.000 0.988 71 V HN 0.989 nan 8.190 nan 0.000 0.431 72 D N 6.150 126.576 120.400 0.044 0.000 2.493 72 D HA 0.037 4.678 4.640 0.001 0.000 0.240 72 D C -1.578 174.782 176.300 0.100 0.000 1.142 72 D CA -1.004 53.060 54.000 0.107 0.000 0.872 72 D CB 2.033 42.968 40.800 0.225 0.000 1.173 72 D HN 0.226 nan 8.370 nan 0.000 0.467 73 P HA -0.159 nan 4.420 nan 0.000 0.217 73 P C 0.638 177.919 177.300 -0.032 0.000 1.148 73 P CA 0.955 64.042 63.100 -0.022 0.000 0.834 73 P CB 0.237 31.910 31.700 -0.046 0.000 0.783 74 D N -2.341 118.032 120.400 -0.045 0.000 2.309 74 D HA -0.098 4.542 4.640 0.001 0.000 0.212 74 D C 0.999 177.086 176.300 -0.354 0.000 0.968 74 D CA 1.021 54.898 54.000 -0.204 0.000 0.882 74 D CB -0.428 40.207 40.800 -0.275 0.000 0.918 74 D HN 0.258 nan 8.370 nan 0.000 0.503 75 F N 0.175 120.101 119.950 -0.039 0.000 2.682 75 F HA 0.237 4.765 4.527 0.001 0.000 0.308 75 F C 1.068 176.841 175.800 -0.046 0.000 1.093 75 F CA -0.351 57.627 58.000 -0.037 0.000 1.244 75 F CB 0.301 39.282 39.000 -0.032 0.000 1.052 75 F HN -0.302 nan 8.300 nan 0.000 0.573 76 Q N 0.486 120.328 119.800 0.071 0.000 2.443 76 Q HA 0.246 4.586 4.340 0.001 0.000 0.232 76 Q C 0.366 176.366 176.000 0.001 0.000 1.026 76 Q CA -0.444 55.370 55.803 0.018 0.000 0.924 76 Q CB 0.418 29.141 28.738 -0.025 0.000 1.256 76 Q HN 0.046 nan 8.270 nan 0.000 0.519 77 R N 0.600 121.092 120.500 -0.014 0.000 3.525 77 R HA -0.228 4.113 4.340 0.001 0.000 0.276 77 R C 0.274 176.574 176.300 -0.000 0.000 1.116 77 R CA 1.124 57.214 56.100 -0.016 0.000 0.745 77 R CB -1.496 28.790 30.300 -0.024 0.000 1.185 77 R HN 0.766 nan 8.270 nan 0.000 0.454 78 R N -0.577 119.933 120.500 0.018 0.000 2.531 78 R HA 0.158 4.499 4.340 0.001 0.000 0.316 78 R C 1.098 177.417 176.300 0.032 0.000 0.955 78 R CA 0.969 57.090 56.100 0.034 0.000 1.120 78 R CB 0.634 30.979 30.300 0.074 0.000 1.361 78 R HN 0.363 nan 8.270 nan 0.000 0.534 79 G N 1.027 109.838 108.800 0.018 0.000 2.175 79 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 79 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 79 G C 0.594 175.502 174.900 0.013 0.000 0.982 79 G CA 0.378 45.487 45.100 0.016 0.000 0.641 79 G HN 0.230 nan 8.290 nan 0.000 0.527 80 L N 0.611 121.839 121.223 0.009 0.000 2.156 80 L HA 0.180 4.521 4.340 0.001 0.000 0.208 80 L C 2.996 179.848 176.870 -0.030 0.000 1.095 80 L CA 1.421 56.251 54.840 -0.016 0.000 0.770 80 L CB -0.704 41.338 42.059 -0.028 0.000 0.914 80 L HN 0.304 nan 8.230 nan 0.000 0.439 81 G N 0.067 108.848 108.800 -0.030 0.000 2.404 81 G HA2 -0.258 3.703 3.960 0.001 0.000 0.215 81 G HA3 -0.258 3.703 3.960 0.001 0.000 0.215 81 G C 1.748 176.650 174.900 0.003 0.000 1.174 81 G CA 0.539 45.617 45.100 -0.038 0.000 0.780 81 G HN 0.223 nan 8.290 nan 0.000 0.537 82 R N -0.297 120.211 120.500 0.014 0.000 2.083 82 R HA -0.032 4.308 4.340 0.001 0.000 0.237 82 R C 2.512 178.857 176.300 0.076 0.000 1.137 82 R CA 1.785 57.915 56.100 0.050 0.000 0.951 82 R CB -0.359 29.965 30.300 0.040 0.000 0.851 82 R HN 0.422 nan 8.270 nan 0.000 0.434 83 M N 0.435 120.072 119.600 0.062 0.000 2.108 83 M HA -0.193 4.288 4.480 0.001 0.000 0.261 83 M C 2.027 178.398 176.300 0.118 0.000 1.066 83 M CA 1.528 56.887 55.300 0.099 0.000 1.107 83 M CB -0.140 32.479 32.600 0.032 0.000 1.356 83 M HN 0.310 nan 8.290 nan 0.000 0.406 84 L N 0.719 121.958 121.223 0.026 0.000 2.017 84 L HA -0.170 4.170 4.340 0.001 0.000 0.208 84 L C 2.019 178.949 176.870 0.100 0.000 1.073 84 L CA 1.708 56.558 54.840 0.016 0.000 0.745 84 L CB -1.022 41.026 42.059 -0.018 0.000 0.894 84 L HN 0.317 nan 8.230 nan 0.000 0.432 85 L N -0.285 121.003 121.223 0.108 0.000 2.131 85 L HA -0.185 4.155 4.340 0.001 0.000 0.210 85 L C 2.539 179.495 176.870 0.143 0.000 1.092 85 L CA 1.546 56.471 54.840 0.142 0.000 0.759 85 L CB -1.013 41.152 42.059 0.176 0.000 0.903 85 L HN 0.414 nan 8.230 nan 0.000 0.435 86 E N -1.676 118.614 120.200 0.151 0.000 2.072 86 E HA -0.215 4.135 4.350 0.001 0.000 0.191 86 E C 2.078 178.726 176.600 0.081 0.000 0.985 86 E CA 1.115 57.580 56.400 0.108 0.000 0.801 86 E CB -0.058 29.706 29.700 0.107 0.000 0.750 86 E HN 0.552 nan 8.360 nan 0.000 0.452 87 H N -0.018 119.068 119.070 0.028 0.000 2.389 87 H HA -0.093 4.464 4.556 0.001 0.000 0.299 87 H C 1.862 177.206 175.328 0.026 0.000 1.081 87 H CA 1.049 57.111 56.048 0.023 0.000 1.345 87 H CB -0.118 29.657 29.762 0.022 0.000 1.393 87 H HN 0.063 nan 8.280 nan 0.000 0.520 88 L N 0.460 121.778 121.223 0.158 0.000 1.989 88 L HA -0.139 4.202 4.340 0.001 0.000 0.211 88 L C 1.986 178.892 176.870 0.060 0.000 1.071 88 L CA 1.570 56.471 54.840 0.102 0.000 0.749 88 L CB -0.699 41.424 42.059 0.106 0.000 0.890 88 L HN 0.258 nan 8.230 nan 0.000 0.431 89 I N -0.182 120.417 120.570 0.048 0.000 2.163 89 I HA -0.333 3.838 4.170 0.001 0.000 0.243 89 I C 2.132 178.243 176.117 -0.010 0.000 1.085 89 I CA 1.544 62.846 61.300 0.003 0.000 1.347 89 I CB -0.685 37.306 38.000 -0.015 0.000 1.044 89 I HN 0.335 nan 8.210 nan 0.000 0.408 90 D N 0.472 120.863 120.400 -0.015 0.000 2.116 90 D HA -0.248 4.393 4.640 0.001 0.000 0.193 90 D C 2.035 178.328 176.300 -0.012 0.000 0.998 90 D CA 1.484 55.467 54.000 -0.028 0.000 0.836 90 D CB -0.289 40.466 40.800 -0.076 0.000 0.951 90 D HN 0.339 nan 8.370 nan 0.000 0.449 91 E N 0.661 120.863 120.200 0.004 0.000 2.077 91 E HA -0.097 4.253 4.350 0.001 0.000 0.193 91 E C 2.256 178.855 176.600 -0.002 0.000 0.989 91 E CA 0.659 57.062 56.400 0.006 0.000 0.800 91 E CB -0.404 29.316 29.700 0.034 0.000 0.746 91 E HN 0.248 nan 8.360 nan 0.000 0.452 92 L N 0.705 121.930 121.223 0.004 0.000 2.046 92 L HA -0.158 4.183 4.340 0.001 0.000 0.208 92 L C 2.719 179.587 176.870 -0.003 0.000 1.077 92 L CA 1.529 56.368 54.840 -0.002 0.000 0.747 92 L CB -0.606 41.449 42.059 -0.007 0.000 0.896 92 L HN 0.252 nan 8.230 nan 0.000 0.432 93 E N 0.421 120.622 120.200 0.002 0.000 2.058 93 E HA -0.245 4.106 4.350 0.001 0.000 0.194 93 E C 2.130 178.767 176.600 0.061 0.000 0.997 93 E CA 2.151 58.571 56.400 0.033 0.000 0.801 93 E CB -0.128 29.597 29.700 0.041 0.000 0.746 93 E HN 0.548 nan 8.360 nan 0.000 0.450 94 T N -1.648 112.898 114.554 -0.013 0.000 2.977 94 T HA -0.069 4.281 4.350 0.001 0.000 0.271 94 T C 1.742 176.373 174.700 -0.115 0.000 1.105 94 T CA 0.846 62.841 62.100 -0.175 0.000 1.116 94 T CB -0.245 68.492 68.868 -0.219 0.000 0.878 94 T HN 0.104 nan 8.240 nan 0.000 0.509 95 R N 0.358 120.835 120.500 -0.037 0.000 2.334 95 R HA 0.374 4.715 4.340 0.001 0.000 0.216 95 R C 1.691 177.995 176.300 0.006 0.000 0.905 95 R CA 0.332 56.420 56.100 -0.020 0.000 1.064 95 R CB 0.150 30.442 30.300 -0.013 0.000 1.046 95 R HN 0.544 nan 8.270 nan 0.000 0.508 96 G N 0.857 109.675 108.800 0.030 0.000 2.143 96 G HA2 -0.246 3.714 3.960 0.001 0.000 0.249 96 G HA3 -0.246 3.714 3.960 0.001 0.000 0.249 96 G C 0.110 175.020 174.900 0.018 0.000 0.981 96 G CA -0.026 45.096 45.100 0.037 0.000 0.665 96 G HN 0.144 nan 8.290 nan 0.000 0.528 97 V N 1.312 121.231 119.914 0.008 0.000 2.488 97 V HA 0.363 4.483 4.120 0.001 0.000 0.277 97 V C 1.728 177.809 176.094 -0.022 0.000 1.046 97 V CA 0.338 62.636 62.300 -0.003 0.000 0.986 97 V CB 1.439 33.258 31.823 -0.006 0.000 0.989 97 V HN 0.894 nan 8.190 nan 0.000 0.475 98 V N 1.812 121.710 119.914 -0.026 0.000 3.565 98 V HA 0.338 4.458 4.120 0.001 0.000 0.260 98 V C 0.583 176.612 176.094 -0.108 0.000 1.231 98 V CA 0.478 62.746 62.300 -0.053 0.000 1.100 98 V CB 0.330 32.134 31.823 -0.033 0.000 0.807 98 V HN 0.789 nan 8.190 nan 0.000 0.454 99 T N 2.581 117.067 114.554 -0.114 0.000 3.071 99 T HA 0.624 4.975 4.350 0.001 0.000 0.311 99 T C -1.346 173.208 174.700 -0.243 0.000 1.042 99 T CA -0.119 61.825 62.100 -0.261 0.000 1.028 99 T CB 2.275 70.963 68.868 -0.299 0.000 1.068 99 T HN 0.228 nan 8.240 nan 0.000 0.451 100 L N 3.536 124.560 121.223 -0.332 0.000 2.272 100 L HA 0.726 5.066 4.340 0.001 0.000 0.289 100 L C -1.569 175.207 176.870 -0.157 0.000 1.032 100 L CA -0.524 54.220 54.840 -0.160 0.000 0.810 100 L CB 0.369 42.374 42.059 -0.089 0.000 1.205 100 L HN 0.685 nan 8.230 nan 0.000 0.422 101 W N 6.358 127.682 121.300 0.040 0.000 2.512 101 W HA 0.651 5.311 4.660 0.001 0.000 0.335 101 W C -0.570 175.952 176.519 0.005 0.000 1.088 101 W CA -0.460 56.914 57.345 0.049 0.000 1.236 101 W CB 1.447 30.898 29.460 -0.014 0.000 1.307 101 W HN 0.484 nan 8.180 nan 0.000 0.567 102 L N -0.857 120.496 121.223 0.217 0.000 2.502 102 L HA 0.712 5.052 4.340 0.001 0.000 0.253 102 L C -1.062 175.862 176.870 0.090 0.000 1.070 102 L CA -1.405 53.452 54.840 0.029 0.000 0.871 102 L CB 1.964 43.816 42.059 -0.345 0.000 1.487 102 L HN 0.425 nan 8.230 nan 0.000 0.408 103 E N 0.177 120.449 120.200 0.119 0.000 2.272 103 E HA 0.729 5.079 4.350 0.001 0.000 0.269 103 E C -2.080 174.662 176.600 0.237 0.000 0.877 103 E CA -0.846 55.666 56.400 0.187 0.000 0.755 103 E CB 2.976 32.836 29.700 0.266 0.000 1.192 103 E HN 0.724 nan 8.360 nan 0.000 0.422 104 V N 4.589 124.658 119.914 0.258 0.000 2.808 104 V HA 0.469 4.590 4.120 0.001 0.000 0.308 104 V C -0.919 175.388 176.094 0.355 0.000 1.099 104 V CA -0.820 61.659 62.300 0.299 0.000 0.920 104 V CB 1.906 33.912 31.823 0.305 0.000 1.014 104 V HN 0.809 nan 8.190 nan 0.000 0.425 105 R N 5.298 126.021 120.500 0.372 0.000 2.537 105 R HA 0.483 4.824 4.340 0.001 0.000 0.280 105 R C 0.971 177.404 176.300 0.222 0.000 1.058 105 R CA 0.573 56.897 56.100 0.372 0.000 1.057 105 R CB 0.985 31.418 30.300 0.222 0.000 0.973 105 R HN 0.896 nan 8.270 nan 0.000 0.438 106 A N 2.723 125.656 122.820 0.187 0.000 2.076 106 A HA -0.174 4.147 4.320 0.001 0.000 0.220 106 A C 1.858 179.507 177.584 0.109 0.000 1.160 106 A CA 1.586 53.700 52.037 0.128 0.000 0.653 106 A CB -0.486 18.576 19.000 0.103 0.000 0.801 106 A HN 0.923 nan 8.150 nan 0.000 0.455 107 S N -0.820 114.952 115.700 0.121 0.000 2.605 107 S HA 0.079 4.550 4.470 0.001 0.000 0.217 107 S C 0.538 175.191 174.600 0.089 0.000 0.958 107 S CA -0.106 58.154 58.200 0.101 0.000 0.919 107 S CB -0.343 62.927 63.200 0.116 0.000 0.780 107 S HN 0.389 nan 8.310 nan 0.000 0.507 108 N N 2.110 120.865 118.700 0.092 0.000 2.968 108 N HA 0.451 5.191 4.740 0.001 0.000 0.271 108 N C 1.013 176.529 175.510 0.009 0.000 1.174 108 N CA 0.185 53.270 53.050 0.058 0.000 1.096 108 N CB 0.597 39.131 38.487 0.078 0.000 1.403 108 N HN 0.379 nan 8.380 nan 0.000 0.522 109 A N 2.490 125.310 122.820 -0.000 0.000 1.933 109 A HA -0.097 4.224 4.320 0.001 0.000 0.218 109 A C 2.089 179.635 177.584 -0.063 0.000 1.175 109 A CA 1.800 53.825 52.037 -0.019 0.000 0.628 109 A CB -0.421 18.574 19.000 -0.009 0.000 0.814 109 A HN 0.588 nan 8.150 nan 0.000 0.444 110 A N -0.188 122.579 122.820 -0.087 0.000 1.854 110 A HA 0.257 4.577 4.320 0.001 0.000 0.214 110 A C 2.540 179.983 177.584 -0.235 0.000 1.192 110 A CA 1.895 53.854 52.037 -0.130 0.000 0.611 110 A CB -1.151 17.779 19.000 -0.116 0.000 0.832 110 A HN 1.013 nan 8.150 nan 0.000 0.442 111 A N 0.187 122.834 122.820 -0.289 0.000 1.851 111 A HA -0.160 4.161 4.320 0.001 0.000 0.216 111 A C 2.124 179.239 177.584 -0.782 0.000 1.195 111 A CA 1.730 53.409 52.037 -0.597 0.000 0.622 111 A CB -0.818 17.977 19.000 -0.341 0.000 0.831 111 A HN 0.487 nan 8.150 nan 0.000 0.444 112 I N -0.194 120.203 120.570 -0.287 0.000 2.194 112 I HA -0.353 3.817 4.170 0.001 0.000 0.246 112 I C 2.962 179.019 176.117 -0.100 0.000 1.093 112 I CA 1.291 62.542 61.300 -0.082 0.000 1.355 112 I CB -0.318 37.694 38.000 0.021 0.000 1.046 112 I HN 0.390 nan 8.210 nan 0.000 0.413 113 A N 0.475 123.218 122.820 -0.127 0.000 1.877 113 A HA -0.213 4.108 4.320 0.001 0.000 0.216 113 A C 2.245 179.773 177.584 -0.094 0.000 1.186 113 A CA 1.566 53.556 52.037 -0.078 0.000 0.620 113 A CB -0.861 18.100 19.000 -0.066 0.000 0.822 113 A HN 0.395 nan 8.150 nan 0.000 0.443 114 L N -1.111 119.982 121.223 -0.216 0.000 2.043 114 L HA -0.206 4.134 4.340 0.001 0.000 0.212 114 L C 2.278 179.129 176.870 -0.032 0.000 1.075 114 L CA 2.122 56.848 54.840 -0.190 0.000 0.752 114 L CB -0.895 40.957 42.059 -0.346 0.000 0.891 114 L HN 0.478 nan 8.230 nan 0.000 0.432 115 Y N -0.075 120.213 120.300 -0.019 0.000 2.263 115 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 115 Y C 2.647 178.657 175.900 0.182 0.000 1.130 115 Y CA 1.082 59.186 58.100 0.007 0.000 1.179 115 Y CB -0.969 37.298 38.460 -0.323 0.000 0.998 115 Y HN 0.314 nan 8.280 nan 0.000 0.532 116 E N 0.226 120.562 120.200 0.227 0.000 2.085 116 E HA -0.202 4.149 4.350 0.001 0.000 0.194 116 E C 2.333 179.014 176.600 0.136 0.000 0.994 116 E CA 2.072 58.571 56.400 0.165 0.000 0.801 116 E CB -0.129 29.627 29.700 0.092 0.000 0.743 116 E HN 0.488 nan 8.360 nan 0.000 0.453 117 S N -0.033 115.733 115.700 0.110 0.000 2.423 117 S HA -0.095 4.376 4.470 0.001 0.000 0.231 117 S C 1.842 176.501 174.600 0.098 0.000 1.014 117 S CA 0.665 58.912 58.200 0.080 0.000 0.965 117 S CB -0.184 63.047 63.200 0.050 0.000 0.785 117 S HN 0.184 nan 8.310 nan 0.000 0.495 118 L N 0.864 122.190 121.223 0.172 0.000 2.492 118 L HA 0.333 4.674 4.340 0.001 0.000 0.223 118 L C 1.893 178.802 176.870 0.064 0.000 1.132 118 L CA 0.558 55.492 54.840 0.157 0.000 0.850 118 L CB -0.225 42.007 42.059 0.289 0.000 0.966 118 L HN 0.613 nan 8.230 nan 0.000 0.454 119 G N -1.152 107.704 108.800 0.093 0.000 2.163 119 G HA2 -0.259 3.702 3.960 0.001 0.000 0.213 119 G HA3 -0.259 3.702 3.960 0.001 0.000 0.213 119 G C 0.168 175.049 174.900 -0.032 0.000 0.991 119 G CA -0.725 44.374 45.100 -0.002 0.000 0.653 119 G HN 0.078 nan 8.290 nan 0.000 0.518 120 F N 1.970 121.914 119.950 -0.009 0.000 2.607 120 F HA 0.296 4.824 4.527 0.001 0.000 0.374 120 F C 1.006 176.786 175.800 -0.035 0.000 1.104 120 F CA 0.218 58.190 58.000 -0.046 0.000 1.296 120 F CB 0.486 39.473 39.000 -0.022 0.000 1.085 120 F HN 0.017 nan 8.300 nan 0.000 0.584 121 N N 2.214 120.967 118.700 0.089 0.000 2.417 121 N HA 0.116 4.857 4.740 0.001 0.000 0.300 121 N C -0.774 174.780 175.510 0.073 0.000 1.102 121 N CA -0.741 52.339 53.050 0.050 0.000 0.886 121 N CB 1.449 39.922 38.487 -0.024 0.000 1.203 121 N HN 0.593 nan 8.380 nan 0.000 0.496 122 E N 0.799 121.041 120.200 0.070 0.000 2.217 122 E HA 0.262 4.612 4.350 0.001 0.000 0.279 122 E C 0.146 176.785 176.600 0.065 0.000 1.068 122 E CA -0.364 56.081 56.400 0.074 0.000 0.882 122 E CB 0.576 30.315 29.700 0.065 0.000 1.039 122 E HN 0.663 nan 8.360 nan 0.000 0.418 123 A N 3.984 126.861 122.820 0.095 0.000 1.911 123 A HA 0.107 4.428 4.320 0.001 0.000 0.212 123 A C 1.031 178.673 177.584 0.097 0.000 1.189 123 A CA 1.031 53.143 52.037 0.124 0.000 0.639 123 A CB 0.463 19.626 19.000 0.271 0.000 0.839 123 A HN 0.606 nan 8.150 nan 0.000 0.449 124 T N -1.635 112.967 114.554 0.079 0.000 2.749 124 T HA 0.520 4.870 4.350 0.001 0.000 0.310 124 T C -2.033 172.674 174.700 0.012 0.000 1.496 124 T CA -0.482 61.638 62.100 0.034 0.000 1.006 124 T CB 0.835 69.710 68.868 0.012 0.000 1.457 124 T HN 0.141 nan 8.240 nan 0.000 0.497 125 I N 3.245 123.810 120.570 -0.009 0.000 2.382 125 I HA 0.430 4.601 4.170 0.001 0.000 0.285 125 I C 0.394 176.473 176.117 -0.063 0.000 1.007 125 I CA -0.794 60.492 61.300 -0.023 0.000 1.142 125 I CB 1.518 39.519 38.000 0.002 0.000 1.289 125 I HN 0.417 nan 8.210 nan 0.000 0.453 126 R N 6.362 126.786 120.500 -0.128 0.000 2.325 126 R HA 0.246 4.587 4.340 0.001 0.000 0.323 126 R C -0.224 176.036 176.300 -0.066 0.000 1.177 126 R CA -0.756 55.238 56.100 -0.177 0.000 1.018 126 R CB 0.267 30.277 30.300 -0.482 0.000 1.070 126 R HN 0.410 nan 8.270 nan 0.000 0.495 127 R N 2.536 123.020 120.500 -0.026 0.000 2.570 127 R HA -0.046 4.294 4.340 0.001 0.000 0.277 127 R C 0.486 176.805 176.300 0.031 0.000 1.039 127 R CA 0.013 56.117 56.100 0.007 0.000 1.065 127 R CB 0.069 30.369 30.300 0.001 0.000 0.964 127 R HN 0.608 nan 8.270 nan 0.000 0.428 128 N N 1.653 120.385 118.700 0.052 0.000 2.716 128 N HA -0.278 4.463 4.740 0.001 0.000 0.250 128 N C 0.372 175.944 175.510 0.105 0.000 1.033 128 N CA 0.841 53.938 53.050 0.078 0.000 0.727 128 N CB -1.166 37.306 38.487 -0.025 0.000 0.950 128 N HN 0.658 nan 8.380 nan 0.000 0.541 129 Y N 0.026 120.276 120.300 -0.082 0.000 2.269 129 Y HA 0.023 4.573 4.550 0.001 0.000 0.294 129 Y C 0.311 176.165 175.900 -0.077 0.000 1.120 129 Y CA 1.113 59.111 58.100 -0.170 0.000 1.159 129 Y CB 0.193 38.421 38.460 -0.388 0.000 1.024 129 Y HN 0.138 nan 8.280 nan 0.000 0.532 130 Y N 2.667 122.972 120.300 0.008 0.000 2.350 130 Y HA 0.358 4.909 4.550 0.001 0.000 0.340 130 Y C -2.259 173.553 175.900 -0.146 0.000 1.006 130 Y CA -4.074 53.937 58.100 -0.148 0.000 1.166 130 Y CB 0.073 38.424 38.460 -0.181 0.000 1.168 130 Y HN 0.024 nan 8.280 nan 0.000 0.502 131 P HA 0.235 nan 4.420 nan 0.000 0.280 131 P C -0.241 176.947 177.300 -0.185 0.000 1.244 131 P CA -0.233 62.666 63.100 -0.334 0.000 0.784 131 P CB 1.143 32.722 31.700 -0.202 0.000 0.913 132 T N -1.782 112.663 114.554 -0.181 0.000 2.865 132 T HA 0.612 4.963 4.350 0.001 0.000 0.294 132 T C 1.066 175.778 174.700 0.020 0.000 1.119 132 T CA -0.401 61.709 62.100 0.016 0.000 1.007 132 T CB 1.173 70.103 68.868 0.104 0.000 1.225 132 T HN 0.132 nan 8.240 nan 0.000 0.515 133 A N 0.097 122.974 122.820 0.096 0.000 2.024 133 A HA -0.063 4.258 4.320 0.001 0.000 0.220 133 A C 1.982 179.589 177.584 0.038 0.000 1.164 133 A CA 1.632 53.702 52.037 0.055 0.000 0.643 133 A CB -0.953 18.081 19.000 0.057 0.000 0.806 133 A HN 0.734 nan 8.150 nan 0.000 0.451 134 Q N -1.666 118.165 119.800 0.053 0.000 2.392 134 Q HA 0.403 4.744 4.340 0.001 0.000 0.203 134 Q C 1.086 177.106 176.000 0.032 0.000 0.917 134 Q CA 0.821 56.653 55.803 0.048 0.000 0.939 134 Q CB 0.519 29.300 28.738 0.072 0.000 1.063 134 Q HN 0.813 nan 8.270 nan 0.000 0.516 135 G N -0.994 107.796 108.800 -0.018 0.000 2.348 135 G HA2 -0.145 3.815 3.960 0.001 0.000 0.199 135 G HA3 -0.145 3.815 3.960 0.001 0.000 0.199 135 G C -1.185 173.604 174.900 -0.186 0.000 1.235 135 G CA -0.756 44.324 45.100 -0.033 0.000 1.264 135 G HN 0.244 nan 8.290 nan 0.000 0.543 136 H N 0.665 119.765 119.070 0.049 0.000 2.670 136 H HA 0.781 5.338 4.556 0.001 0.000 0.361 136 H C -0.231 175.134 175.328 0.062 0.000 1.169 136 H CA 0.043 56.119 56.048 0.047 0.000 1.198 136 H CB 2.048 31.827 29.762 0.029 0.000 1.700 136 H HN 0.755 nan 8.280 nan 0.000 0.542 137 E N 0.962 121.280 120.200 0.198 0.000 2.331 137 E HA 0.225 4.576 4.350 0.001 0.000 0.275 137 E C -1.236 175.453 176.600 0.147 0.000 0.895 137 E CA -0.994 55.503 56.400 0.162 0.000 0.753 137 E CB 1.352 31.143 29.700 0.152 0.000 1.216 137 E HN 0.488 nan 8.360 nan 0.000 0.434 138 D N 1.751 122.219 120.400 0.113 0.000 2.399 138 D HA 0.330 4.971 4.640 0.001 0.000 0.241 138 D C -0.623 175.706 176.300 0.049 0.000 1.133 138 D CA 0.232 54.269 54.000 0.063 0.000 0.890 138 D CB 1.345 42.178 40.800 0.055 0.000 1.201 138 D HN 0.468 nan 8.370 nan 0.000 0.432 139 A N 2.068 124.844 122.820 -0.073 0.000 2.318 139 A HA 0.582 4.902 4.320 0.001 0.000 0.324 139 A C -0.130 177.440 177.584 -0.023 0.000 1.170 139 A CA -0.730 51.263 52.037 -0.074 0.000 0.810 139 A CB 0.525 19.297 19.000 -0.381 0.000 1.198 139 A HN 0.512 nan 8.150 nan 0.000 0.484 140 I N 3.186 123.798 120.570 0.069 0.000 2.315 140 I HA 0.282 4.453 4.170 0.001 0.000 0.291 140 I C -0.450 175.711 176.117 0.072 0.000 1.006 140 I CA -0.169 61.169 61.300 0.063 0.000 1.265 140 I CB 1.180 39.236 38.000 0.092 0.000 1.387 140 I HN 0.476 nan 8.210 nan 0.000 0.475 141 I N 7.161 127.766 120.570 0.058 0.000 2.325 141 I HA 0.331 4.502 4.170 0.001 0.000 0.291 141 I C -0.022 176.189 176.117 0.157 0.000 1.019 141 I CA -0.042 61.327 61.300 0.116 0.000 1.302 141 I CB 0.713 38.775 38.000 0.104 0.000 1.401 141 I HN 0.462 nan 8.210 nan 0.000 0.485 142 M N 5.657 125.351 119.600 0.156 0.000 2.528 142 M HA 0.743 5.223 4.480 0.001 0.000 0.321 142 M C -0.604 175.794 176.300 0.164 0.000 1.153 142 M CA -0.660 54.728 55.300 0.147 0.000 0.951 142 M CB 2.442 35.090 32.600 0.080 0.000 1.705 142 M HN 0.602 nan 8.290 nan 0.000 0.451 143 A N 2.451 125.261 122.820 -0.017 0.000 2.374 143 A HA 0.787 5.108 4.320 0.001 0.000 0.305 143 A C -1.668 175.657 177.584 -0.432 0.000 1.053 143 A CA -0.625 51.127 52.037 -0.475 0.000 0.726 143 A CB 1.319 19.624 19.000 -1.158 0.000 1.229 143 A HN 0.776 nan 8.150 nan 0.000 0.431 144 L N 4.401 125.180 121.223 -0.740 0.000 2.262 144 L HA 0.578 4.919 4.340 0.001 0.000 0.288 144 L C -2.492 174.040 176.870 -0.563 0.000 1.035 144 L CA -1.913 52.401 54.840 -0.876 0.000 0.820 144 L CB 1.176 42.303 42.059 -1.553 0.000 1.204 144 L HN 0.342 nan 8.230 nan 0.000 0.424 145 P HA 0.205 nan 4.420 nan 0.000 0.267 145 P C -0.898 176.258 177.300 -0.241 0.000 1.205 145 P CA 0.442 63.375 63.100 -0.279 0.000 0.765 145 P CB 0.425 32.002 31.700 -0.205 0.000 0.828 146 I N 2.099 122.557 120.570 -0.187 0.000 2.382 146 I HA 0.173 4.344 4.170 0.001 0.000 0.285 146 I C 0.610 176.669 176.117 -0.097 0.000 1.007 146 I CA -0.643 60.571 61.300 -0.144 0.000 1.142 146 I CB 1.386 39.310 38.000 -0.127 0.000 1.289 146 I HN 0.289 nan 8.210 nan 0.000 0.453 147 S N 6.853 122.501 115.700 -0.087 0.000 2.565 147 S HA 0.494 4.964 4.470 0.001 0.000 0.276 147 S C -0.057 174.510 174.600 -0.055 0.000 1.326 147 S CA -0.755 57.404 58.200 -0.069 0.000 1.045 147 S CB 0.964 64.124 63.200 -0.067 0.000 0.918 147 S HN 0.531 nan 8.310 nan 0.000 0.505 148 M N 2.942 122.510 119.600 -0.054 0.000 2.228 148 M HA 0.257 4.738 4.480 0.001 0.000 0.351 148 M C 0.316 176.557 176.300 -0.099 0.000 1.233 148 M CA 0.367 55.631 55.300 -0.060 0.000 1.129 148 M CB 0.539 33.103 32.600 -0.060 0.000 1.604 148 M HN 0.687 nan 8.290 nan 0.000 0.457 149 K N 2.264 122.573 120.400 -0.152 0.000 2.238 149 K HA 0.636 4.956 4.320 0.001 0.000 0.239 149 K C -0.961 175.363 176.600 -0.461 0.000 0.987 149 K CA -0.881 55.279 56.287 -0.213 0.000 0.857 149 K CB 1.683 34.120 32.500 -0.105 0.000 1.154 149 K HN 0.563 nan 8.250 nan 0.000 0.439 150 L N 2.024 123.056 121.223 -0.317 0.000 2.397 150 L HA 0.231 4.571 4.340 0.001 0.000 0.271 150 L C 0.032 176.727 176.870 -0.292 0.000 1.148 150 L CA 0.090 54.746 54.840 -0.307 0.000 0.825 150 L CB 0.414 42.394 42.059 -0.132 0.000 1.117 150 L HN 0.623 nan 8.230 nan 0.000 0.456 151 H N 0.000 119.062 119.070 -0.013 0.000 2.539 151 H HA 0.000 4.557 4.556 0.001 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 151 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496