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 3pnx_1_E DATA FIRST_RESID 3 DATA SEQUENCE NKKXNLLLFS GDYDKALASL IIANAAREXE IEVTIFCAFW GLLLLRDPEK DATA SEQUENCE ASQEDKSLYE QAFSSLTPRE AEELPLSKXN LGGIGKKXLL EXXKEEKAPK DATA SEQUENCE LSDLLSGARK KEVKFYAXQL SVEIXGFKKE ELFPEVQIXD VKEYLKNALE DATA SEQUENCE SDLQLFI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.004 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 K N 1.207 121.605 120.400 -0.003 0.000 2.258 4 K HA 0.453 4.772 4.320 -0.001 0.000 0.264 4 K C -0.121 176.477 176.600 -0.003 0.000 1.007 4 K CA 0.214 56.499 56.287 -0.003 0.000 0.941 4 K CB 1.035 33.534 32.500 -0.001 0.000 0.966 4 K HN 0.548 nan 8.250 nan 0.000 0.480 8 L N 3.020 124.336 121.223 0.155 0.000 2.296 8 L HA 0.538 4.878 4.340 -0.001 0.000 0.286 8 L C 0.344 177.341 176.870 0.211 0.000 1.023 8 L CA -0.821 54.111 54.840 0.155 0.000 0.812 8 L CB 1.961 44.075 42.059 0.092 0.000 1.223 8 L HN 0.401 nan 8.230 nan 0.000 0.421 9 L N 4.961 126.298 121.223 0.189 0.000 2.268 9 L HA 0.314 4.653 4.340 -0.001 0.000 0.289 9 L C -0.584 176.220 176.870 -0.109 0.000 1.064 9 L CA -0.674 54.217 54.840 0.085 0.000 0.824 9 L CB 1.024 43.086 42.059 0.005 0.000 1.202 9 L HN 0.483 nan 8.230 nan 0.000 0.433 10 L N 5.141 126.342 121.223 -0.037 0.000 2.302 10 L HA 0.178 4.517 4.340 -0.001 0.000 0.285 10 L C 0.069 176.906 176.870 -0.055 0.000 1.090 10 L CA 0.395 55.209 54.840 -0.043 0.000 0.866 10 L CB 0.682 42.759 42.059 0.031 0.000 1.244 10 L HN 0.609 nan 8.230 nan 0.000 0.435 11 F N 1.995 121.775 119.950 -0.282 0.000 2.317 11 F HA 0.245 4.771 4.527 -0.001 0.000 0.293 11 F C 1.288 177.175 175.800 0.145 0.000 1.085 11 F CA 0.136 58.066 58.000 -0.116 0.000 1.390 11 F CB 0.375 39.186 39.000 -0.314 0.000 1.077 11 F HN 0.436 nan 8.300 nan 0.000 0.517 12 S N 0.353 116.210 115.700 0.262 0.000 2.564 12 S HA 0.408 4.877 4.470 -0.001 0.000 0.278 12 S C 0.700 175.385 174.600 0.142 0.000 1.333 12 S CA 0.020 58.365 58.200 0.241 0.000 1.048 12 S CB 0.968 64.301 63.200 0.222 0.000 0.900 12 S HN 0.417 nan 8.310 nan 0.000 0.505 13 G N 2.129 111.018 108.800 0.148 0.000 4.291 13 G HA2 0.262 4.222 3.960 -0.001 0.000 0.304 13 G HA3 0.262 4.222 3.960 -0.001 0.000 0.304 13 G C -0.632 174.307 174.900 0.065 0.000 1.264 13 G CA -0.471 44.706 45.100 0.128 0.000 1.039 13 G HN 0.549 nan 8.290 nan 0.000 0.578 14 D N -0.119 120.320 120.400 0.064 0.000 2.192 14 D HA 0.144 4.783 4.640 -0.001 0.000 0.246 14 D C 0.377 176.739 176.300 0.104 0.000 1.042 14 D CA -0.639 53.404 54.000 0.072 0.000 0.847 14 D CB 2.144 42.982 40.800 0.063 0.000 1.186 14 D HN 0.068 nan 8.370 nan 0.000 0.461 15 Y N 2.472 122.778 120.300 0.009 0.000 2.114 15 Y HA -0.304 4.245 4.550 -0.001 0.000 0.282 15 Y C 1.973 177.886 175.900 0.021 0.000 1.165 15 Y CA 2.238 60.346 58.100 0.013 0.000 1.148 15 Y CB 0.248 38.710 38.460 0.003 0.000 0.972 15 Y HN 0.415 nan 8.280 nan 0.000 0.504 16 D N -0.520 120.030 120.400 0.251 0.000 2.144 16 D HA -0.170 4.469 4.640 -0.001 0.000 0.200 16 D C 1.680 178.026 176.300 0.076 0.000 0.978 16 D CA 1.475 55.574 54.000 0.166 0.000 0.833 16 D CB -0.576 40.309 40.800 0.142 0.000 0.961 16 D HN 0.373 nan 8.370 nan 0.000 0.470 17 K N 0.591 121.033 120.400 0.069 0.000 2.097 17 K HA 0.075 4.394 4.320 -0.001 0.000 0.205 17 K C 2.354 178.972 176.600 0.031 0.000 1.050 17 K CA 1.069 57.391 56.287 0.059 0.000 0.938 17 K CB -0.125 32.423 32.500 0.080 0.000 0.718 17 K HN 0.158 nan 8.250 nan 0.000 0.442 18 A N 1.458 124.277 122.820 -0.002 0.000 1.902 18 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 18 A C 2.093 179.637 177.584 -0.067 0.000 1.181 18 A CA 1.094 53.109 52.037 -0.036 0.000 0.623 18 A CB -0.507 18.442 19.000 -0.085 0.000 0.818 18 A HN 0.172 nan 8.150 nan 0.000 0.443 19 L N -0.182 120.971 121.223 -0.116 0.000 1.989 19 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 19 L C 2.845 179.704 176.870 -0.019 0.000 1.071 19 L CA 2.223 57.007 54.840 -0.095 0.000 0.749 19 L CB -0.795 41.223 42.059 -0.067 0.000 0.890 19 L HN 0.379 nan 8.230 nan 0.000 0.431 20 A N -1.761 121.064 122.820 0.009 0.000 1.908 20 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 20 A C 2.396 179.995 177.584 0.026 0.000 1.181 20 A CA 2.184 54.236 52.037 0.025 0.000 0.627 20 A CB -0.985 18.039 19.000 0.039 0.000 0.818 20 A HN 0.524 nan 8.150 nan 0.000 0.445 21 S N -0.159 115.557 115.700 0.028 0.000 2.368 21 S HA -0.080 4.390 4.470 -0.001 0.000 0.225 21 S C 1.770 176.388 174.600 0.030 0.000 1.030 21 S CA 1.529 59.750 58.200 0.036 0.000 0.999 21 S CB -0.388 62.840 63.200 0.047 0.000 0.844 21 S HN 0.513 nan 8.310 nan 0.000 0.459 22 L N 0.484 121.723 121.223 0.025 0.000 2.270 22 L HA 0.089 4.429 4.340 -0.001 0.000 0.210 22 L C 2.109 178.987 176.870 0.014 0.000 1.104 22 L CA 0.590 55.447 54.840 0.028 0.000 0.804 22 L CB -0.518 41.558 42.059 0.029 0.000 0.937 22 L HN 0.274 nan 8.230 nan 0.000 0.450 23 I N 0.400 120.975 120.570 0.009 0.000 2.163 23 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 23 I C 2.430 178.553 176.117 0.011 0.000 1.085 23 I CA 1.714 63.020 61.300 0.010 0.000 1.347 23 I CB -0.147 37.861 38.000 0.014 0.000 1.044 23 I HN 0.147 nan 8.210 nan 0.000 0.408 24 I N 0.482 121.061 120.570 0.015 0.000 2.179 24 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 24 I C 2.786 178.906 176.117 0.005 0.000 1.088 24 I CA 1.410 62.718 61.300 0.014 0.000 1.357 24 I CB -0.553 37.460 38.000 0.022 0.000 1.051 24 I HN 0.189 nan 8.210 nan 0.000 0.409 25 A N 0.870 123.690 122.820 0.000 0.000 1.883 25 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 25 A C 2.155 179.728 177.584 -0.019 0.000 1.186 25 A CA 2.002 54.027 52.037 -0.021 0.000 0.624 25 A CB -0.802 18.172 19.000 -0.043 0.000 0.822 25 A HN 0.439 nan 8.150 nan 0.000 0.444 26 N N 0.155 118.852 118.700 -0.006 0.000 2.120 26 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 26 N C 1.995 177.502 175.510 -0.005 0.000 1.024 26 N CA 1.512 54.559 53.050 -0.005 0.000 0.852 26 N CB -0.417 38.071 38.487 0.002 0.000 1.003 26 N HN 0.468 nan 8.380 nan 0.000 0.424 27 A N 1.173 123.992 122.820 -0.001 0.000 1.902 27 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 27 A C 2.404 179.987 177.584 -0.002 0.000 1.181 27 A CA 1.930 53.967 52.037 0.000 0.000 0.623 27 A CB -0.749 18.253 19.000 0.004 0.000 0.818 27 A HN 0.345 nan 8.150 nan 0.000 0.443 28 A N -0.383 122.435 122.820 -0.004 0.000 1.877 28 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 28 A C 2.200 179.778 177.584 -0.010 0.000 1.186 28 A CA 1.559 53.593 52.037 -0.006 0.000 0.620 28 A CB -0.476 18.518 19.000 -0.009 0.000 0.822 28 A HN 0.391 nan 8.150 nan 0.000 0.443 29 R N 0.635 121.125 120.500 -0.016 0.000 2.105 29 R HA -0.039 4.301 4.340 -0.001 0.000 0.239 29 R C 0.872 177.165 176.300 -0.011 0.000 1.135 29 R CA 0.851 56.941 56.100 -0.017 0.000 0.967 29 R CB -0.802 29.484 30.300 -0.023 0.000 0.861 29 R HN 0.733 nan 8.270 nan 0.000 0.442 33 I N 1.557 122.123 120.570 -0.007 0.000 2.428 33 I HA 0.271 4.440 4.170 -0.001 0.000 0.289 33 I C 0.709 176.819 176.117 -0.012 0.000 1.019 33 I CA -0.467 60.829 61.300 -0.007 0.000 1.351 33 I CB 1.821 39.818 38.000 -0.005 0.000 1.412 33 I HN 0.352 nan 8.210 nan 0.000 0.513 34 E N 5.834 126.029 120.200 -0.009 0.000 2.290 34 E HA 0.255 4.604 4.350 -0.001 0.000 0.277 34 E C -1.370 175.221 176.600 -0.014 0.000 1.035 34 E CA -0.362 56.032 56.400 -0.010 0.000 0.873 34 E CB 0.953 30.653 29.700 -0.001 0.000 1.029 34 E HN 0.334 nan 8.360 nan 0.000 0.419 35 V N 4.355 124.248 119.914 -0.035 0.000 2.448 35 V HA 0.277 4.396 4.120 -0.001 0.000 0.295 35 V C -0.127 175.929 176.094 -0.064 0.000 1.025 35 V CA -0.729 61.541 62.300 -0.052 0.000 0.859 35 V CB 1.926 33.696 31.823 -0.088 0.000 0.988 35 V HN 0.685 nan 8.190 nan 0.000 0.431 36 T N 6.326 120.882 114.554 0.003 0.000 2.779 36 T HA 0.644 4.994 4.350 -0.001 0.000 0.280 36 T C -0.306 174.442 174.700 0.080 0.000 0.987 36 T CA -0.135 62.020 62.100 0.091 0.000 0.966 36 T CB 0.837 69.835 68.868 0.216 0.000 0.933 36 T HN 0.414 nan 8.240 nan 0.000 0.442 37 I N 3.648 124.224 120.570 0.009 0.000 2.382 37 I HA 0.361 4.530 4.170 -0.001 0.000 0.285 37 I C -0.859 175.443 176.117 0.309 0.000 1.007 37 I CA -0.815 60.533 61.300 0.080 0.000 1.142 37 I CB 1.120 39.057 38.000 -0.105 0.000 1.289 37 I HN 0.525 nan 8.210 nan 0.000 0.453 38 F N 7.177 127.244 119.950 0.195 0.000 2.350 38 F HA 0.388 4.915 4.527 -0.001 0.000 0.365 38 F C 0.033 175.892 175.800 0.098 0.000 1.122 38 F CA -0.770 57.350 58.000 0.201 0.000 1.139 38 F CB 0.416 39.529 39.000 0.189 0.000 1.220 38 F HN 0.377 nan 8.300 nan 0.000 0.499 39 C N 5.493 124.658 119.300 -0.226 0.000 2.307 39 C HA 0.866 5.326 4.460 -0.001 0.000 0.340 39 C C 0.343 175.061 174.990 -0.454 0.000 1.275 39 C CA -0.469 58.415 59.018 -0.224 0.000 1.811 39 C CB -0.579 27.116 27.740 -0.074 0.000 2.372 39 C HN 0.955 nan 8.230 nan 0.000 0.531 40 A N 2.785 125.415 122.820 -0.316 0.000 2.454 40 A HA 0.899 5.218 4.320 -0.001 0.000 0.302 40 A C -0.168 177.310 177.584 -0.177 0.000 1.079 40 A CA -0.344 51.526 52.037 -0.279 0.000 0.731 40 A CB 0.428 19.384 19.000 -0.073 0.000 1.299 40 A HN 0.765 nan 8.150 nan 0.000 0.413 41 F N -1.531 118.188 119.950 -0.386 0.000 2.944 41 F HA -0.406 4.121 4.527 -0.001 0.000 0.240 41 F C 1.545 176.996 175.800 -0.582 0.000 1.478 41 F CA 3.158 60.769 58.000 -0.650 0.000 1.867 41 F CB -1.140 37.285 39.000 -0.958 0.000 0.505 41 F HN 0.796 nan 8.300 nan 0.000 0.300 42 W N 0.420 121.611 121.300 -0.181 0.000 2.465 42 W HA 0.167 4.826 4.660 -0.001 0.000 0.268 42 W C 2.303 178.768 176.519 -0.090 0.000 1.242 42 W CA 0.852 58.144 57.345 -0.089 0.000 1.248 42 W CB -1.226 28.152 29.460 -0.136 0.000 1.118 42 W HN 0.471 nan 8.180 nan 0.000 0.587 43 G N 1.023 109.831 108.800 0.013 0.000 2.462 43 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 43 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 43 G C 1.444 176.323 174.900 -0.034 0.000 1.121 43 G CA 0.742 45.840 45.100 -0.004 0.000 0.758 43 G HN 0.247 nan 8.290 nan 0.000 0.559 44 L N -0.078 121.101 121.223 -0.073 0.000 2.187 44 L HA -0.033 4.307 4.340 -0.001 0.000 0.213 44 L C 2.744 179.504 176.870 -0.184 0.000 1.100 44 L CA 0.383 55.148 54.840 -0.125 0.000 0.765 44 L CB -0.312 41.690 42.059 -0.095 0.000 0.904 44 L HN 0.219 nan 8.230 nan 0.000 0.437 45 L N -0.691 120.486 121.223 -0.077 0.000 2.187 45 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 45 L C 2.500 179.295 176.870 -0.125 0.000 1.100 45 L CA 0.674 55.453 54.840 -0.102 0.000 0.765 45 L CB -0.430 41.656 42.059 0.046 0.000 0.904 45 L HN 0.290 nan 8.230 nan 0.000 0.437 46 L N -0.189 120.989 121.223 -0.075 0.000 2.131 46 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 46 L C 2.039 178.872 176.870 -0.062 0.000 1.092 46 L CA 1.659 56.470 54.840 -0.048 0.000 0.759 46 L CB -0.164 41.891 42.059 -0.006 0.000 0.903 46 L HN 0.170 nan 8.230 nan 0.000 0.435 47 L N -0.904 120.219 121.223 -0.167 0.000 2.591 47 L HA 0.105 4.444 4.340 -0.001 0.000 0.228 47 L C 0.846 177.263 176.870 -0.755 0.000 1.133 47 L CA -0.256 54.430 54.840 -0.256 0.000 0.880 47 L CB -0.451 41.502 42.059 -0.177 0.000 1.033 47 L HN 0.059 nan 8.230 nan 0.000 0.450 48 R N 1.504 121.619 120.500 -0.641 0.000 2.522 48 R HA 0.032 4.371 4.340 -0.001 0.000 0.284 48 R C -0.200 175.597 176.300 -0.839 0.000 1.032 48 R CA 0.089 55.785 56.100 -0.674 0.000 1.049 48 R CB 0.421 30.436 30.300 -0.475 0.000 0.956 48 R HN -0.042 nan 8.270 nan 0.000 0.422 49 D N 4.637 124.591 120.400 -0.743 0.000 2.392 49 D HA 0.138 4.777 4.640 -0.001 0.000 0.228 49 D C -1.565 174.584 176.300 -0.252 0.000 1.074 49 D CA -2.224 51.438 54.000 -0.564 0.000 0.838 49 D CB 1.730 42.255 40.800 -0.459 0.000 1.067 49 D HN 0.251 nan 8.370 nan 0.000 0.511 50 P HA -0.077 nan 4.420 nan 0.000 0.219 50 P C 0.964 178.232 177.300 -0.053 0.000 1.150 50 P CA 0.949 63.998 63.100 -0.084 0.000 0.814 50 P CB 0.256 31.927 31.700 -0.048 0.000 0.787 51 E N 0.302 120.479 120.200 -0.038 0.000 2.478 51 E HA 0.101 4.451 4.350 -0.001 0.000 0.198 51 E C 1.254 177.840 176.600 -0.025 0.000 1.046 51 E CA 1.241 57.629 56.400 -0.018 0.000 0.870 51 E CB -0.930 28.771 29.700 0.002 0.000 0.818 51 E HN 0.496 nan 8.360 nan 0.000 0.527 52 K N -0.304 120.067 120.400 -0.047 0.000 2.690 52 K HA 0.823 5.142 4.320 -0.001 0.000 0.243 52 K C -0.501 176.065 176.600 -0.057 0.000 0.982 52 K CA -0.034 56.227 56.287 -0.044 0.000 0.955 52 K CB 0.652 33.126 32.500 -0.044 0.000 1.185 52 K HN 1.290 nan 8.250 nan 0.000 0.467 53 A N 0.220 123.020 122.820 -0.032 0.000 2.597 53 A HA 0.915 5.234 4.320 -0.001 0.000 0.292 53 A C -0.681 176.904 177.584 0.001 0.000 1.057 53 A CA 0.158 52.185 52.037 -0.018 0.000 0.674 53 A CB 1.048 20.034 19.000 -0.025 0.000 1.278 53 A HN 1.558 nan 8.150 nan 0.000 0.416 54 S N -1.525 114.186 115.700 0.018 0.000 2.727 54 S HA 0.684 5.153 4.470 -0.001 0.000 0.278 54 S C -0.157 174.461 174.600 0.030 0.000 1.186 54 S CA 1.031 59.242 58.200 0.019 0.000 0.836 54 S CB 1.261 64.469 63.200 0.013 0.000 1.186 54 S HN 2.142 nan 8.310 nan 0.000 0.499 55 Q N -0.594 119.219 119.800 0.022 0.000 2.110 55 Q HA 0.556 4.896 4.340 -0.001 0.000 0.232 55 Q C -0.029 175.980 176.000 0.015 0.000 0.810 55 Q CA 0.561 56.377 55.803 0.022 0.000 1.083 55 Q CB 0.070 28.820 28.738 0.020 0.000 1.193 55 Q HN 1.107 nan 8.270 nan 0.000 0.471 56 E N -0.158 120.049 120.200 0.013 0.000 2.289 56 E HA 0.484 4.834 4.350 -0.001 0.000 0.278 56 E C 0.463 177.066 176.600 0.005 0.000 1.032 56 E CA 0.484 56.889 56.400 0.008 0.000 0.854 56 E CB -0.525 29.179 29.700 0.007 0.000 1.046 56 E HN 1.742 nan 8.360 nan 0.000 0.409 57 D N 1.770 122.171 120.400 0.001 0.000 2.760 57 D HA -0.118 4.522 4.640 -0.001 0.000 0.244 57 D C -0.001 176.293 176.300 -0.009 0.000 1.096 57 D CA 1.249 55.247 54.000 -0.004 0.000 0.716 57 D CB -2.096 38.702 40.800 -0.004 0.000 1.075 57 D HN 0.548 nan 8.370 nan 0.000 0.434 58 K N -0.282 120.114 120.400 -0.007 0.000 2.469 58 K HA 0.716 5.035 4.320 -0.001 0.000 0.254 58 K C 0.571 177.169 176.600 -0.003 0.000 0.939 58 K CA -0.126 56.153 56.287 -0.013 0.000 0.812 58 K CB 2.084 34.578 32.500 -0.010 0.000 1.301 58 K HN 0.601 nan 8.250 nan 0.000 0.433 59 S N 1.156 116.852 115.700 -0.008 0.000 2.596 59 S HA 0.019 4.489 4.470 -0.001 0.000 0.260 59 S C 1.246 175.877 174.600 0.053 0.000 1.336 59 S CA -0.546 57.659 58.200 0.008 0.000 0.993 59 S CB 0.490 63.682 63.200 -0.013 0.000 0.923 59 S HN 0.639 nan 8.310 nan 0.000 0.567 60 L N 0.679 121.952 121.223 0.083 0.000 2.013 60 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 60 L C 2.123 179.133 176.870 0.233 0.000 1.073 60 L CA 2.020 56.948 54.840 0.148 0.000 0.753 60 L CB -1.330 40.840 42.059 0.184 0.000 0.890 60 L HN 0.804 nan 8.230 nan 0.000 0.432 61 Y N 0.374 120.671 120.300 -0.004 0.000 2.242 61 Y HA -0.136 4.414 4.550 -0.001 0.000 0.291 61 Y C 2.606 178.512 175.900 0.010 0.000 1.137 61 Y CA 1.338 59.443 58.100 0.009 0.000 1.181 61 Y CB -0.584 37.870 38.460 -0.010 0.000 0.989 61 Y HN 0.396 nan 8.280 nan 0.000 0.527 62 E N -0.362 119.903 120.200 0.108 0.000 2.110 62 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 62 E C 2.094 178.717 176.600 0.039 0.000 0.988 62 E CA 1.271 57.672 56.400 0.002 0.000 0.804 62 E CB -0.134 29.523 29.700 -0.071 0.000 0.745 62 E HN 0.583 nan 8.360 nan 0.000 0.458 63 Q N 0.221 120.050 119.800 0.049 0.000 2.046 63 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 63 Q C 2.318 178.345 176.000 0.045 0.000 0.975 63 Q CA 1.261 57.090 55.803 0.042 0.000 0.836 63 Q CB -0.194 28.566 28.738 0.037 0.000 0.896 63 Q HN 0.236 nan 8.270 nan 0.000 0.428 64 A N 0.806 123.652 122.820 0.044 0.000 1.873 64 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 64 A C 1.912 179.513 177.584 0.028 0.000 1.193 64 A CA 1.499 53.541 52.037 0.007 0.000 0.629 64 A CB -0.978 17.986 19.000 -0.059 0.000 0.826 64 A HN 0.450 nan 8.150 nan 0.000 0.447 65 F N 0.770 120.675 119.950 -0.074 0.000 2.095 65 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 65 F C 2.836 178.621 175.800 -0.026 0.000 1.104 65 F CA 2.030 59.993 58.000 -0.061 0.000 1.232 65 F CB -0.336 38.598 39.000 -0.111 0.000 0.987 65 F HN 0.257 nan 8.300 nan 0.000 0.475 66 S N -1.354 114.420 115.700 0.123 0.000 2.368 66 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 66 S C 2.315 176.944 174.600 0.049 0.000 1.030 66 S CA 1.674 59.948 58.200 0.123 0.000 0.999 66 S CB -0.805 62.469 63.200 0.122 0.000 0.844 66 S HN 0.468 nan 8.310 nan 0.000 0.459 67 S N -0.070 115.637 115.700 0.012 0.000 2.414 67 S HA 0.207 4.676 4.470 -0.001 0.000 0.227 67 S C 1.722 176.298 174.600 -0.041 0.000 1.022 67 S CA 0.689 58.885 58.200 -0.007 0.000 0.958 67 S CB -0.326 62.872 63.200 -0.004 0.000 0.797 67 S HN 0.578 nan 8.310 nan 0.000 0.493 68 L N 1.182 122.358 121.223 -0.080 0.000 2.249 68 L HA 0.111 4.450 4.340 -0.001 0.000 0.207 68 L C 1.384 178.175 176.870 -0.133 0.000 1.090 68 L CA 0.686 55.465 54.840 -0.101 0.000 0.802 68 L CB -0.658 41.333 42.059 -0.114 0.000 0.947 68 L HN 0.382 nan 8.230 nan 0.000 0.453 69 T N -2.297 112.134 114.554 -0.205 0.000 2.849 69 T HA 0.298 4.648 4.350 -0.001 0.000 0.284 69 T C -2.432 172.211 174.700 -0.095 0.000 1.004 69 T CA -1.807 60.170 62.100 -0.206 0.000 1.021 69 T CB 0.439 69.073 68.868 -0.390 0.000 1.013 69 T HN -0.195 nan 8.240 nan 0.000 0.527 70 P HA 0.095 nan 4.420 nan 0.000 0.261 70 P C 0.568 177.845 177.300 -0.040 0.000 1.173 70 P CA -0.042 63.038 63.100 -0.033 0.000 0.760 70 P CB 0.353 32.048 31.700 -0.008 0.000 0.783 71 R N 2.216 122.692 120.500 -0.041 0.000 2.297 71 R HA 0.057 4.396 4.340 -0.001 0.000 0.197 71 R C 0.678 176.924 176.300 -0.091 0.000 0.943 71 R CA 0.603 56.669 56.100 -0.057 0.000 1.038 71 R CB 0.170 30.445 30.300 -0.041 0.000 0.957 71 R HN 0.673 nan 8.270 nan 0.000 0.484 72 E N -2.741 117.419 120.200 -0.067 0.000 2.422 72 E HA 0.375 4.724 4.350 -0.001 0.000 0.280 72 E C -0.339 176.253 176.600 -0.015 0.000 1.091 72 E CA -0.326 56.035 56.400 -0.065 0.000 0.849 72 E CB 0.508 30.190 29.700 -0.030 0.000 1.353 72 E HN -0.172 nan 8.360 nan 0.000 0.449 73 A N 0.736 123.558 122.820 0.004 0.000 1.927 73 A HA -0.279 4.040 4.320 -0.001 0.000 0.220 73 A C 1.947 179.569 177.584 0.064 0.000 1.185 73 A CA 2.381 54.425 52.037 0.011 0.000 0.639 73 A CB -0.873 18.127 19.000 -0.000 0.000 0.820 73 A HN 0.677 nan 8.150 nan 0.000 0.451 74 E N 0.184 120.444 120.200 0.100 0.000 2.338 74 E HA -0.114 4.236 4.350 -0.001 0.000 0.197 74 E C 1.610 178.335 176.600 0.208 0.000 1.007 74 E CA 1.209 57.737 56.400 0.215 0.000 0.849 74 E CB -0.207 29.579 29.700 0.143 0.000 0.774 74 E HN 0.761 nan 8.360 nan 0.000 0.506 75 E N -0.401 119.867 120.200 0.114 0.000 2.489 75 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 75 E C 0.014 176.662 176.600 0.080 0.000 1.057 75 E CA -0.261 56.178 56.400 0.066 0.000 0.866 75 E CB 0.181 29.893 29.700 0.020 0.000 0.916 75 E HN 0.255 nan 8.360 nan 0.000 0.500 76 L N 3.625 124.939 121.223 0.151 0.000 2.514 76 L HA 0.064 4.403 4.340 -0.001 0.000 0.280 76 L C -1.862 175.088 176.870 0.133 0.000 1.223 76 L CA -1.373 53.550 54.840 0.138 0.000 0.864 76 L CB -0.221 41.928 42.059 0.151 0.000 1.118 76 L HN -0.103 nan 8.230 nan 0.000 0.494 77 P HA 0.137 nan 4.420 nan 0.000 0.276 77 P C -0.491 176.836 177.300 0.045 0.000 1.252 77 P CA -0.581 62.526 63.100 0.012 0.000 0.802 77 P CB 0.999 32.680 31.700 -0.032 0.000 1.035 78 L N 1.291 122.519 121.223 0.008 0.000 2.452 78 L HA 0.004 4.343 4.340 -0.001 0.000 0.267 78 L C 2.064 178.944 176.870 0.017 0.000 1.188 78 L CA 0.194 55.052 54.840 0.029 0.000 0.821 78 L CB 0.781 42.835 42.059 -0.007 0.000 1.102 78 L HN 0.534 nan 8.230 nan 0.000 0.470 79 S N 1.753 117.473 115.700 0.033 0.000 2.447 79 S HA -0.070 4.399 4.470 -0.001 0.000 0.233 79 S C 0.391 174.994 174.600 0.004 0.000 1.006 79 S CA 0.653 58.864 58.200 0.018 0.000 0.957 79 S CB -0.040 63.184 63.200 0.040 0.000 0.773 79 S HN 0.755 nan 8.310 nan 0.000 0.507 83 L N 1.263 122.465 121.223 -0.034 0.000 3.581 83 L HA 0.249 4.589 4.340 -0.001 0.000 0.539 83 L C 1.787 178.638 176.870 -0.032 0.000 1.001 83 L CA 1.640 56.462 54.840 -0.030 0.000 1.082 83 L CB -2.346 39.698 42.059 -0.025 0.000 0.853 83 L HN 1.974 nan 8.230 nan 0.000 0.683 84 G N 0.499 109.280 108.800 -0.032 0.000 2.507 84 G HA2 0.268 4.227 3.960 -0.001 0.000 0.240 84 G HA3 0.268 4.227 3.960 -0.001 0.000 0.240 84 G C 1.486 176.363 174.900 -0.039 0.000 1.119 84 G CA 1.392 46.472 45.100 -0.033 0.000 0.664 84 G HN 3.504 nan 8.290 nan 0.000 0.516 85 G N -1.940 106.833 108.800 -0.045 0.000 2.151 85 G HA2 0.259 4.218 3.960 -0.001 0.000 0.140 85 G HA3 0.259 4.218 3.960 -0.001 0.000 0.140 85 G C 1.372 176.235 174.900 -0.061 0.000 1.020 85 G CA 1.190 46.255 45.100 -0.057 0.000 0.688 85 G HN 2.009 nan 8.290 nan 0.000 0.500 86 I N 0.313 120.853 120.570 -0.049 0.000 2.585 86 I HA 0.622 4.792 4.170 -0.001 0.000 0.254 86 I C 2.779 178.868 176.117 -0.046 0.000 1.129 86 I CA 1.952 63.225 61.300 -0.044 0.000 1.455 86 I CB -1.192 36.789 38.000 -0.033 0.000 1.111 86 I HN 0.694 nan 8.210 nan 0.000 0.433 87 G N 0.128 108.902 108.800 -0.044 0.000 2.446 87 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 87 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 87 G C 1.844 176.706 174.900 -0.063 0.000 1.168 87 G CA 1.180 46.255 45.100 -0.042 0.000 0.771 87 G HN 0.655 nan 8.290 nan 0.000 0.551 88 K N 0.396 120.743 120.400 -0.089 0.000 2.057 88 K HA -0.045 4.275 4.320 -0.001 0.000 0.207 88 K C 1.910 178.417 176.600 -0.154 0.000 1.049 88 K CA 0.954 57.148 56.287 -0.155 0.000 0.931 88 K CB -0.155 32.228 32.500 -0.195 0.000 0.714 88 K HN 0.184 nan 8.250 nan 0.000 0.440 92 L N 0.720 121.895 121.223 -0.081 0.000 2.083 92 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 92 L C 1.122 177.975 176.870 -0.029 0.000 1.083 92 L CA 1.153 55.952 54.840 -0.067 0.000 0.752 92 L CB -0.262 41.726 42.059 -0.120 0.000 0.899 92 L HN 0.361 nan 8.230 nan 0.000 0.433 97 E N 0.947 121.151 120.200 0.007 0.000 2.118 97 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 97 E C 1.180 177.785 176.600 0.008 0.000 0.992 97 E CA 1.532 57.935 56.400 0.006 0.000 0.804 97 E CB 0.061 29.764 29.700 0.004 0.000 0.741 97 E HN 0.365 nan 8.360 nan 0.000 0.458 98 E N 0.206 120.412 120.200 0.011 0.000 2.489 98 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 98 E C 0.062 176.670 176.600 0.013 0.000 1.057 98 E CA 0.140 56.547 56.400 0.012 0.000 0.866 98 E CB 0.367 30.076 29.700 0.015 0.000 0.916 98 E HN 0.056 nan 8.360 nan 0.000 0.500 99 K N -0.463 119.945 120.400 0.014 0.000 3.016 99 K HA -0.196 4.123 4.320 -0.001 0.000 0.262 99 K C -0.033 176.577 176.600 0.018 0.000 1.043 99 K CA 0.852 57.148 56.287 0.015 0.000 0.761 99 K CB -2.659 29.848 32.500 0.011 0.000 1.230 99 K HN 0.211 nan 8.250 nan 0.000 0.485 100 A N 1.951 124.785 122.820 0.023 0.000 2.450 100 A HA 0.381 4.701 4.320 -0.001 0.000 0.255 100 A C -1.299 176.306 177.584 0.035 0.000 1.096 100 A CA -0.896 51.158 52.037 0.029 0.000 0.778 100 A CB 0.012 19.033 19.000 0.035 0.000 1.031 100 A HN 0.088 nan 8.150 nan 0.000 0.494 101 P HA 0.169 nan 4.420 nan 0.000 0.271 101 P C -0.412 176.917 177.300 0.048 0.000 1.218 101 P CA -0.129 62.989 63.100 0.030 0.000 0.780 101 P CB 0.583 32.292 31.700 0.016 0.000 0.901 102 K N 1.105 121.542 120.400 0.061 0.000 2.230 102 K HA 0.017 4.336 4.320 -0.001 0.000 0.253 102 K C 1.345 177.969 176.600 0.041 0.000 1.008 102 K CA -0.690 55.662 56.287 0.108 0.000 0.910 102 K CB 0.115 32.685 32.500 0.118 0.000 0.994 102 K HN 0.239 nan 8.250 nan 0.000 0.495 103 L N 2.266 123.483 121.223 -0.010 0.000 2.043 103 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 103 L C 2.194 179.005 176.870 -0.099 0.000 1.075 103 L CA 2.230 56.941 54.840 -0.215 0.000 0.752 103 L CB -0.794 40.862 42.059 -0.672 0.000 0.891 103 L HN 0.845 nan 8.230 nan 0.000 0.432 104 S N -1.829 113.854 115.700 -0.027 0.000 2.402 104 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 104 S C 1.692 176.271 174.600 -0.035 0.000 1.021 104 S CA 0.962 59.151 58.200 -0.020 0.000 0.974 104 S CB -0.735 62.477 63.200 0.021 0.000 0.800 104 S HN 0.506 nan 8.310 nan 0.000 0.484 105 D N 2.198 122.588 120.400 -0.017 0.000 2.097 105 D HA 0.007 4.646 4.640 -0.001 0.000 0.195 105 D C 1.996 178.278 176.300 -0.030 0.000 0.989 105 D CA 1.021 55.009 54.000 -0.020 0.000 0.827 105 D CB -0.525 40.274 40.800 -0.002 0.000 0.966 105 D HN 0.364 nan 8.370 nan 0.000 0.456 106 L N 0.227 121.433 121.223 -0.028 0.000 2.079 106 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 106 L C 2.381 179.235 176.870 -0.026 0.000 1.081 106 L CA 0.445 55.271 54.840 -0.023 0.000 0.752 106 L CB -0.285 41.759 42.059 -0.025 0.000 0.896 106 L HN 0.077 nan 8.230 nan 0.000 0.433 107 L N -1.008 120.179 121.223 -0.059 0.000 2.072 107 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 107 L C 2.554 179.326 176.870 -0.163 0.000 1.079 107 L CA 1.643 56.420 54.840 -0.104 0.000 0.752 107 L CB -0.468 41.491 42.059 -0.166 0.000 0.906 107 L HN 0.054 nan 8.230 nan 0.000 0.436 108 S N -0.068 115.543 115.700 -0.147 0.000 2.356 108 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 108 S C 1.919 176.467 174.600 -0.087 0.000 1.032 108 S CA 1.137 59.251 58.200 -0.144 0.000 1.005 108 S CB -1.042 62.098 63.200 -0.100 0.000 0.867 108 S HN 0.692 nan 8.310 nan 0.000 0.449 109 G N 1.442 110.212 108.800 -0.049 0.000 2.446 109 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.217 109 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.217 109 G C 1.583 176.480 174.900 -0.005 0.000 1.168 109 G CA 1.020 46.106 45.100 -0.024 0.000 0.771 109 G HN 0.589 nan 8.290 nan 0.000 0.551 110 A N 0.653 123.488 122.820 0.026 0.000 1.933 110 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 110 A C 2.459 180.118 177.584 0.125 0.000 1.175 110 A CA 1.718 53.810 52.037 0.092 0.000 0.628 110 A CB -0.372 18.764 19.000 0.226 0.000 0.814 110 A HN 0.384 nan 8.150 nan 0.000 0.444 111 R N -0.422 120.118 120.500 0.067 0.000 2.075 111 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 111 R C 2.183 178.474 176.300 -0.015 0.000 1.126 111 R CA 1.576 57.681 56.100 0.009 0.000 0.963 111 R CB -0.242 29.944 30.300 -0.191 0.000 0.858 111 R HN 0.477 nan 8.270 nan 0.000 0.435 112 K N 0.688 121.070 120.400 -0.031 0.000 2.097 112 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 112 K C 1.576 178.167 176.600 -0.014 0.000 1.050 112 K CA 1.148 57.419 56.287 -0.026 0.000 0.938 112 K CB 0.103 32.585 32.500 -0.029 0.000 0.718 112 K HN 0.076 nan 8.250 nan 0.000 0.442 113 K N 0.823 121.218 120.400 -0.008 0.000 2.487 113 K HA -0.002 4.318 4.320 -0.001 0.000 0.192 113 K C -0.550 176.042 176.600 -0.015 0.000 1.027 113 K CA 0.227 56.508 56.287 -0.010 0.000 1.054 113 K CB 0.288 32.781 32.500 -0.011 0.000 0.824 113 K HN 0.129 nan 8.250 nan 0.000 0.510 114 E N 0.376 120.572 120.200 -0.008 0.000 2.389 114 E HA -0.174 4.176 4.350 -0.001 0.000 0.243 114 E C -0.701 175.866 176.600 -0.055 0.000 1.154 114 E CA -0.014 56.376 56.400 -0.016 0.000 0.723 114 E CB -1.615 28.076 29.700 -0.015 0.000 1.261 114 E HN 0.028 nan 8.360 nan 0.000 0.390 115 V N 0.983 120.845 119.914 -0.086 0.000 2.788 115 V HA -0.100 4.020 4.120 -0.001 0.000 0.307 115 V C 0.982 176.882 176.094 -0.324 0.000 1.069 115 V CA 0.888 63.038 62.300 -0.250 0.000 1.173 115 V CB 0.766 32.339 31.823 -0.416 0.000 0.925 115 V HN 0.155 nan 8.190 nan 0.000 0.492 116 K N 5.074 125.261 120.400 -0.355 0.000 2.264 116 K HA 0.418 4.738 4.320 -0.001 0.000 0.277 116 K C -1.093 175.163 176.600 -0.574 0.000 1.067 116 K CA -0.068 55.995 56.287 -0.373 0.000 0.900 116 K CB 0.712 33.079 32.500 -0.222 0.000 1.124 116 K HN 0.399 nan 8.250 nan 0.000 0.469 117 F N 2.809 122.538 119.950 -0.367 0.000 2.415 117 F HA 0.316 4.843 4.527 -0.001 0.000 0.348 117 F C -0.176 175.402 175.800 -0.370 0.000 1.119 117 F CA -0.508 57.349 58.000 -0.238 0.000 1.069 117 F CB 0.676 39.615 39.000 -0.101 0.000 1.124 117 F HN 0.367 nan 8.300 nan 0.000 0.472 118 Y N 1.445 121.904 120.300 0.266 0.000 2.485 118 Y HA 0.746 5.295 4.550 -0.001 0.000 0.345 118 Y C 0.178 176.133 175.900 0.091 0.000 0.998 118 Y CA -1.248 56.988 58.100 0.226 0.000 1.059 118 Y CB 1.648 40.325 38.460 0.361 0.000 1.234 118 Y HN 0.657 nan 8.280 nan 0.000 0.461 122 L N 1.691 122.872 121.223 -0.070 0.000 2.017 122 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 122 L C 1.946 178.658 176.870 -0.262 0.000 1.073 122 L CA 2.695 57.459 54.840 -0.126 0.000 0.745 122 L CB -0.632 41.377 42.059 -0.084 0.000 0.894 122 L HN 0.260 nan 8.230 nan 0.000 0.432 123 S N -1.090 114.368 115.700 -0.404 0.000 2.359 123 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 123 S C 2.008 176.395 174.600 -0.355 0.000 1.035 123 S CA 1.494 59.336 58.200 -0.596 0.000 1.018 123 S CB -0.594 62.187 63.200 -0.699 0.000 0.876 123 S HN 0.347 nan 8.310 nan 0.000 0.448 124 V N 1.813 121.605 119.914 -0.203 0.000 2.332 124 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 124 V C 2.369 178.388 176.094 -0.123 0.000 1.055 124 V CA 1.892 64.148 62.300 -0.074 0.000 1.038 124 V CB -0.681 31.129 31.823 -0.020 0.000 0.651 124 V HN 0.499 nan 8.190 nan 0.000 0.450 125 E N -0.410 119.706 120.200 -0.140 0.000 2.047 125 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 125 E C 1.068 177.549 176.600 -0.197 0.000 0.987 125 E CA 0.623 56.941 56.400 -0.137 0.000 0.799 125 E CB -0.064 29.574 29.700 -0.103 0.000 0.752 125 E HN 0.521 nan 8.360 nan 0.000 0.449 129 F N 2.211 122.123 119.950 -0.064 0.000 2.443 129 F HA 0.548 5.074 4.527 -0.001 0.000 0.353 129 F C 0.949 176.717 175.800 -0.053 0.000 1.101 129 F CA -0.249 57.722 58.000 -0.048 0.000 1.226 129 F CB 1.023 39.987 39.000 -0.060 0.000 1.140 129 F HN -0.182 nan 8.300 nan 0.000 0.557 130 K N 1.564 122.065 120.400 0.167 0.000 2.123 130 K HA 0.277 4.596 4.320 -0.001 0.000 0.248 130 K C 0.820 177.447 176.600 0.046 0.000 0.969 130 K CA -0.998 55.333 56.287 0.074 0.000 0.882 130 K CB 1.606 34.133 32.500 0.045 0.000 1.080 130 K HN 0.299 nan 8.250 nan 0.000 0.441 131 K N 1.761 122.175 120.400 0.024 0.000 2.059 131 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 131 K C 1.440 178.030 176.600 -0.016 0.000 1.050 131 K CA 1.995 58.286 56.287 0.006 0.000 0.927 131 K CB 0.055 32.565 32.500 0.016 0.000 0.714 131 K HN 0.606 nan 8.250 nan 0.000 0.447 132 E N 0.413 120.607 120.200 -0.010 0.000 2.338 132 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 132 E C 1.251 177.819 176.600 -0.052 0.000 1.007 132 E CA 1.057 57.444 56.400 -0.022 0.000 0.849 132 E CB -0.231 29.465 29.700 -0.008 0.000 0.774 132 E HN 0.559 nan 8.360 nan 0.000 0.506 133 E N 0.454 120.620 120.200 -0.056 0.000 2.435 133 E HA 0.116 4.465 4.350 -0.001 0.000 0.195 133 E C 0.480 176.929 176.600 -0.251 0.000 1.029 133 E CA 0.053 56.390 56.400 -0.105 0.000 0.865 133 E CB 0.221 29.913 29.700 -0.012 0.000 0.833 133 E HN 0.219 nan 8.360 nan 0.000 0.510 134 L N 0.274 121.353 121.223 -0.240 0.000 2.358 134 L HA 0.350 4.689 4.340 -0.001 0.000 0.268 134 L C 0.151 176.846 176.870 -0.291 0.000 1.032 134 L CA -1.097 53.530 54.840 -0.356 0.000 0.805 134 L CB 0.635 42.555 42.059 -0.231 0.000 1.253 134 L HN -0.087 nan 8.230 nan 0.000 0.452 135 F N 1.016 120.879 119.950 -0.145 0.000 2.629 135 F HA -0.025 4.502 4.527 -0.001 0.000 0.369 135 F C -1.150 174.597 175.800 -0.088 0.000 1.125 135 F CA -0.870 57.054 58.000 -0.128 0.000 1.330 135 F CB -0.104 38.785 39.000 -0.184 0.000 1.071 135 F HN 0.396 nan 8.300 nan 0.000 0.595 136 P HA -0.221 nan 4.420 nan 0.000 0.216 136 P C 1.154 178.490 177.300 0.061 0.000 1.150 136 P CA 1.540 64.682 63.100 0.069 0.000 0.837 136 P CB -0.067 31.665 31.700 0.053 0.000 0.786 137 E N -0.295 119.943 120.200 0.064 0.000 2.482 137 E HA -0.016 4.334 4.350 -0.001 0.000 0.196 137 E C 0.306 176.932 176.600 0.045 0.000 1.047 137 E CA 0.288 56.713 56.400 0.042 0.000 0.869 137 E CB -0.725 28.990 29.700 0.026 0.000 0.836 137 E HN 0.045 nan 8.360 nan 0.000 0.520 138 V N 2.289 122.243 119.914 0.068 0.000 2.655 138 V HA -0.042 4.077 4.120 -0.001 0.000 0.300 138 V C 0.386 176.521 176.094 0.068 0.000 1.044 138 V CA 0.416 62.755 62.300 0.065 0.000 1.095 138 V CB 0.724 32.586 31.823 0.064 0.000 0.952 138 V HN 0.222 nan 8.190 nan 0.000 0.485 139 Q N 3.741 123.600 119.800 0.098 0.000 2.309 139 Q HA 0.605 4.944 4.340 -0.001 0.000 0.264 139 Q C -0.544 175.620 176.000 0.273 0.000 1.008 139 Q CA -0.687 55.233 55.803 0.196 0.000 0.853 139 Q CB 2.604 31.515 28.738 0.289 0.000 1.314 139 Q HN 0.596 nan 8.270 nan 0.000 0.448 143 V N 0.505 120.519 119.914 0.168 0.000 2.594 143 V HA -0.181 3.939 4.120 -0.001 0.000 0.253 143 V C 1.832 177.963 176.094 0.061 0.000 1.069 143 V CA 2.009 64.392 62.300 0.139 0.000 1.082 143 V CB -0.592 31.346 31.823 0.192 0.000 0.680 143 V HN 0.581 nan 8.190 nan 0.000 0.469 144 K N -0.480 119.936 120.400 0.026 0.000 2.103 144 K HA -0.160 4.160 4.320 -0.001 0.000 0.204 144 K C 2.049 178.599 176.600 -0.083 0.000 1.052 144 K CA 1.695 57.971 56.287 -0.018 0.000 0.945 144 K CB -0.102 32.394 32.500 -0.007 0.000 0.722 144 K HN 0.552 nan 8.250 nan 0.000 0.443 145 E N -0.021 120.121 120.200 -0.097 0.000 2.106 145 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 145 E C 1.758 178.186 176.600 -0.287 0.000 0.984 145 E CA 1.033 57.332 56.400 -0.168 0.000 0.806 145 E CB -0.143 29.467 29.700 -0.149 0.000 0.750 145 E HN 0.300 nan 8.360 nan 0.000 0.458 146 Y N 1.375 121.363 120.300 -0.519 0.000 2.081 146 Y HA -0.279 4.271 4.550 -0.001 0.000 0.280 146 Y C 1.837 177.520 175.900 -0.362 0.000 1.163 146 Y CA 1.635 59.303 58.100 -0.720 0.000 1.135 146 Y CB -0.439 37.240 38.460 -1.301 0.000 0.970 146 Y HN -0.034 nan 8.280 nan 0.000 0.498 147 L N 0.103 121.030 121.223 -0.493 0.000 2.042 147 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 147 L C 2.825 179.477 176.870 -0.364 0.000 1.076 147 L CA 2.067 56.632 54.840 -0.459 0.000 0.749 147 L CB -0.836 41.137 42.059 -0.144 0.000 0.893 147 L HN 0.135 nan 8.230 nan 0.000 0.432 148 K N 0.155 120.398 120.400 -0.261 0.000 2.032 148 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 148 K C 1.917 178.385 176.600 -0.220 0.000 1.048 148 K CA 1.851 58.021 56.287 -0.194 0.000 0.927 148 K CB -0.726 31.686 32.500 -0.146 0.000 0.712 148 K HN 0.503 nan 8.250 nan 0.000 0.441 149 N N 0.364 118.897 118.700 -0.278 0.000 2.084 149 N HA -0.115 4.625 4.740 -0.001 0.000 0.190 149 N C 1.840 177.198 175.510 -0.253 0.000 1.030 149 N CA 1.932 54.838 53.050 -0.240 0.000 0.849 149 N CB -0.474 37.862 38.487 -0.252 0.000 1.012 149 N HN 0.405 nan 8.380 nan 0.000 0.423 150 A N 1.502 124.063 122.820 -0.431 0.000 1.908 150 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 150 A C 2.518 179.971 177.584 -0.219 0.000 1.181 150 A CA 1.007 52.815 52.037 -0.381 0.000 0.627 150 A CB -0.791 17.787 19.000 -0.703 0.000 0.818 150 A HN 0.379 nan 8.150 nan 0.000 0.445 151 L N -0.922 120.173 121.223 -0.214 0.000 2.275 151 L HA -0.138 4.202 4.340 -0.001 0.000 0.215 151 L C 2.080 178.894 176.870 -0.094 0.000 1.119 151 L CA 1.215 55.977 54.840 -0.130 0.000 0.790 151 L CB -0.322 41.666 42.059 -0.118 0.000 0.919 151 L HN 0.466 nan 8.230 nan 0.000 0.443 152 E N -1.174 118.966 120.200 -0.101 0.000 2.479 152 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 152 E C 0.540 177.108 176.600 -0.054 0.000 1.049 152 E CA -0.230 56.129 56.400 -0.069 0.000 0.870 152 E CB 0.428 30.087 29.700 -0.068 0.000 0.944 152 E HN 0.255 nan 8.360 nan 0.000 0.492 153 S N 0.665 116.329 115.700 -0.060 0.000 2.652 153 S HA 0.094 4.563 4.470 -0.001 0.000 0.270 153 S C 0.523 175.109 174.600 -0.023 0.000 1.243 153 S CA -0.621 57.557 58.200 -0.036 0.000 0.999 153 S CB 0.890 64.071 63.200 -0.032 0.000 0.973 153 S HN 0.135 nan 8.310 nan 0.000 0.544 154 D N -0.141 120.252 120.400 -0.010 0.000 2.355 154 D HA 0.140 4.780 4.640 -0.001 0.000 0.206 154 D C -0.253 176.050 176.300 0.005 0.000 1.010 154 D CA 0.387 54.385 54.000 -0.004 0.000 0.875 154 D CB 0.296 41.095 40.800 -0.002 0.000 0.966 154 D HN 0.111 nan 8.370 nan 0.000 0.512 155 L N 1.407 122.637 121.223 0.012 0.000 2.439 155 L HA 0.315 4.654 4.340 -0.001 0.000 0.270 155 L C -1.692 175.202 176.870 0.039 0.000 0.972 155 L CA -0.470 54.385 54.840 0.025 0.000 0.836 155 L CB 1.992 44.066 42.059 0.026 0.000 1.255 155 L HN -0.264 nan 8.230 nan 0.000 0.404 156 Q N 5.632 125.465 119.800 0.055 0.000 2.321 156 Q HA 0.809 5.149 4.340 -0.001 0.000 0.270 156 Q C -1.461 174.615 176.000 0.126 0.000 1.032 156 Q CA -0.330 55.527 55.803 0.090 0.000 0.784 156 Q CB 2.744 31.526 28.738 0.073 0.000 1.264 156 Q HN 0.606 nan 8.270 nan 0.000 0.448 157 L N 1.662 122.984 121.223 0.164 0.000 2.350 157 L HA 0.668 5.007 4.340 -0.001 0.000 0.260 157 L C -1.333 175.697 176.870 0.268 0.000 1.015 157 L CA -1.097 53.856 54.840 0.187 0.000 0.821 157 L CB 1.740 43.881 42.059 0.137 0.000 1.370 157 L HN 0.544 nan 8.230 nan 0.000 0.416 158 F N 2.553 122.571 119.950 0.113 0.000 2.477 158 F HA 0.700 5.226 4.527 -0.001 0.000 0.335 158 F C -0.673 175.191 175.800 0.106 0.000 1.130 158 F CA -0.398 57.671 58.000 0.116 0.000 0.948 158 F CB 0.852 39.900 39.000 0.081 0.000 1.154 158 F HN 0.171 nan 8.300 nan 0.000 0.439 159 I N 0.000 120.564 120.570 -0.010 0.000 2.984 159 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 159 I CA 0.000 61.351 61.300 0.086 0.000 1.566 159 I CB 0.000 38.039 38.000 0.065 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494