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_B 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 0.945 121.343 120.400 -0.003 0.000 2.138 4 K HA 0.552 4.874 4.320 0.003 0.000 0.251 4 K C -0.188 176.410 176.600 -0.003 0.000 1.015 4 K CA 0.140 56.425 56.287 -0.003 0.000 0.917 4 K CB 1.057 33.556 32.500 -0.001 0.000 1.021 4 K HN 0.517 nan 8.250 nan 0.000 0.485 8 L N 3.003 124.325 121.223 0.164 0.000 2.313 8 L HA 0.551 4.893 4.340 0.003 0.000 0.283 8 L C 0.227 177.227 176.870 0.218 0.000 1.013 8 L CA -0.837 54.101 54.840 0.164 0.000 0.816 8 L CB 2.137 44.255 42.059 0.099 0.000 1.236 8 L HN 0.407 nan 8.230 nan 0.000 0.419 9 L N 4.794 126.136 121.223 0.198 0.000 2.268 9 L HA 0.329 4.671 4.340 0.003 0.000 0.289 9 L C -0.594 176.217 176.870 -0.099 0.000 1.064 9 L CA -0.699 54.196 54.840 0.093 0.000 0.824 9 L CB 1.050 43.123 42.059 0.022 0.000 1.202 9 L HN 0.496 nan 8.230 nan 0.000 0.433 10 L N 5.339 126.541 121.223 -0.035 0.000 2.302 10 L HA 0.161 4.503 4.340 0.003 0.000 0.285 10 L C 0.087 176.920 176.870 -0.063 0.000 1.090 10 L CA 0.453 55.267 54.840 -0.044 0.000 0.866 10 L CB 0.613 42.690 42.059 0.030 0.000 1.244 10 L HN 0.634 nan 8.230 nan 0.000 0.435 11 F N 1.959 121.729 119.950 -0.300 0.000 2.262 11 F HA 0.238 4.767 4.527 0.002 0.000 0.292 11 F C 1.327 177.195 175.800 0.114 0.000 1.081 11 F CA 0.117 58.027 58.000 -0.149 0.000 1.355 11 F CB 0.326 39.088 39.000 -0.397 0.000 1.069 11 F HN 0.418 nan 8.300 nan 0.000 0.506 12 S N 0.442 116.291 115.700 0.248 0.000 2.562 12 S HA 0.374 4.845 4.470 0.003 0.000 0.281 12 S C 0.775 175.452 174.600 0.128 0.000 1.333 12 S CA 0.066 58.399 58.200 0.221 0.000 1.052 12 S CB 0.940 64.260 63.200 0.200 0.000 0.884 12 S HN 0.442 nan 8.310 nan 0.000 0.506 13 G N 1.903 110.781 108.800 0.129 0.000 3.959 13 G HA2 0.229 4.191 3.960 0.003 0.000 0.298 13 G HA3 0.229 4.191 3.960 0.003 0.000 0.298 13 G C -0.510 174.420 174.900 0.050 0.000 1.211 13 G CA -0.455 44.713 45.100 0.114 0.000 1.001 13 G HN 0.561 nan 8.290 nan 0.000 0.561 14 D N -0.129 120.300 120.400 0.048 0.000 2.177 14 D HA 0.126 4.768 4.640 0.003 0.000 0.247 14 D C 0.405 176.762 176.300 0.095 0.000 1.063 14 D CA -0.612 53.423 54.000 0.059 0.000 0.867 14 D CB 2.049 42.878 40.800 0.049 0.000 1.168 14 D HN 0.072 nan 8.370 nan 0.000 0.445 15 Y N 2.399 122.700 120.300 0.001 0.000 2.114 15 Y HA -0.306 4.245 4.550 0.003 0.000 0.282 15 Y C 1.997 177.907 175.900 0.016 0.000 1.165 15 Y CA 2.212 60.317 58.100 0.007 0.000 1.148 15 Y CB 0.250 38.709 38.460 -0.001 0.000 0.972 15 Y HN 0.419 nan 8.280 nan 0.000 0.504 16 D N -0.533 120.003 120.400 0.227 0.000 2.144 16 D HA -0.167 4.475 4.640 0.003 0.000 0.200 16 D C 1.644 177.981 176.300 0.061 0.000 0.978 16 D CA 1.404 55.492 54.000 0.147 0.000 0.833 16 D CB -0.548 40.333 40.800 0.134 0.000 0.961 16 D HN 0.383 nan 8.370 nan 0.000 0.470 17 K N 0.659 121.093 120.400 0.057 0.000 2.103 17 K HA 0.079 4.401 4.320 0.003 0.000 0.204 17 K C 2.353 178.966 176.600 0.021 0.000 1.052 17 K CA 1.020 57.336 56.287 0.048 0.000 0.945 17 K CB -0.112 32.430 32.500 0.069 0.000 0.722 17 K HN 0.147 nan 8.250 nan 0.000 0.443 18 A N 1.724 124.536 122.820 -0.012 0.000 1.933 18 A HA -0.126 4.195 4.320 0.003 0.000 0.218 18 A C 2.145 179.683 177.584 -0.076 0.000 1.175 18 A CA 1.139 53.148 52.037 -0.045 0.000 0.628 18 A CB -0.621 18.323 19.000 -0.094 0.000 0.814 18 A HN 0.138 nan 8.150 nan 0.000 0.444 19 L N -0.756 120.392 121.223 -0.126 0.000 1.989 19 L HA -0.260 4.082 4.340 0.003 0.000 0.211 19 L C 3.164 180.018 176.870 -0.025 0.000 1.071 19 L CA 1.304 56.083 54.840 -0.102 0.000 0.749 19 L CB -0.607 41.411 42.059 -0.068 0.000 0.890 19 L HN 0.456 nan 8.230 nan 0.000 0.431 20 A N -0.628 122.193 122.820 0.002 0.000 1.883 20 A HA -0.238 4.083 4.320 0.003 0.000 0.217 20 A C 2.467 180.065 177.584 0.023 0.000 1.186 20 A CA 2.311 54.360 52.037 0.021 0.000 0.624 20 A CB -0.741 18.280 19.000 0.035 0.000 0.822 20 A HN 0.440 nan 8.150 nan 0.000 0.444 21 S N -0.210 115.505 115.700 0.025 0.000 2.368 21 S HA -0.080 4.392 4.470 0.003 0.000 0.225 21 S C 1.746 176.365 174.600 0.031 0.000 1.030 21 S CA 1.547 59.768 58.200 0.035 0.000 0.999 21 S CB -0.378 62.850 63.200 0.047 0.000 0.844 21 S HN 0.513 nan 8.310 nan 0.000 0.459 22 L N 0.386 121.624 121.223 0.025 0.000 2.270 22 L HA 0.126 4.468 4.340 0.003 0.000 0.210 22 L C 2.068 178.946 176.870 0.015 0.000 1.104 22 L CA 0.477 55.334 54.840 0.030 0.000 0.804 22 L CB -0.469 41.609 42.059 0.031 0.000 0.937 22 L HN 0.262 nan 8.230 nan 0.000 0.450 23 I N 0.420 120.995 120.570 0.009 0.000 2.127 23 I HA -0.336 3.835 4.170 0.003 0.000 0.241 23 I C 2.406 178.530 176.117 0.011 0.000 1.075 23 I CA 1.738 63.044 61.300 0.009 0.000 1.334 23 I CB -0.163 37.844 38.000 0.012 0.000 1.040 23 I HN 0.143 nan 8.210 nan 0.000 0.405 24 I N 0.513 121.091 120.570 0.014 0.000 2.179 24 I HA -0.285 3.887 4.170 0.003 0.000 0.242 24 I C 2.756 178.876 176.117 0.006 0.000 1.088 24 I CA 1.391 62.699 61.300 0.014 0.000 1.357 24 I CB -0.529 37.484 38.000 0.022 0.000 1.051 24 I HN 0.185 nan 8.210 nan 0.000 0.409 25 A N 0.776 123.597 122.820 0.001 0.000 1.902 25 A HA -0.204 4.118 4.320 0.003 0.000 0.217 25 A C 2.151 179.724 177.584 -0.019 0.000 1.181 25 A CA 1.780 53.805 52.037 -0.020 0.000 0.623 25 A CB -0.691 18.284 19.000 -0.042 0.000 0.818 25 A HN 0.417 nan 8.150 nan 0.000 0.443 26 N N 0.284 118.981 118.700 -0.005 0.000 2.084 26 N HA -0.128 4.614 4.740 0.003 0.000 0.190 26 N C 2.003 177.510 175.510 -0.005 0.000 1.030 26 N CA 1.525 54.573 53.050 -0.004 0.000 0.849 26 N CB -0.436 38.053 38.487 0.003 0.000 1.012 26 N HN 0.451 nan 8.380 nan 0.000 0.423 27 A N 1.150 123.970 122.820 -0.001 0.000 1.902 27 A HA -0.025 4.297 4.320 0.003 0.000 0.217 27 A C 2.380 179.962 177.584 -0.002 0.000 1.181 27 A CA 1.938 53.975 52.037 0.000 0.000 0.623 27 A CB -0.730 18.272 19.000 0.004 0.000 0.818 27 A HN 0.345 nan 8.150 nan 0.000 0.443 28 A N -0.533 122.284 122.820 -0.004 0.000 1.933 28 A HA -0.143 4.179 4.320 0.003 0.000 0.218 28 A C 2.192 179.770 177.584 -0.011 0.000 1.175 28 A CA 1.424 53.457 52.037 -0.006 0.000 0.628 28 A CB -0.415 18.581 19.000 -0.007 0.000 0.814 28 A HN 0.392 nan 8.150 nan 0.000 0.444 29 R N 0.677 121.167 120.500 -0.016 0.000 2.096 29 R HA -0.010 4.331 4.340 0.003 0.000 0.235 29 R C 0.779 177.072 176.300 -0.011 0.000 1.127 29 R CA 0.728 56.817 56.100 -0.018 0.000 0.968 29 R CB -0.736 29.550 30.300 -0.024 0.000 0.861 29 R HN 0.722 nan 8.270 nan 0.000 0.440 33 I N 2.115 122.681 120.570 -0.008 0.000 2.474 33 I HA 0.069 4.241 4.170 0.003 0.000 0.287 33 I C 0.780 176.890 176.117 -0.012 0.000 1.048 33 I CA -0.018 61.277 61.300 -0.008 0.000 1.383 33 I CB 0.665 38.662 38.000 -0.006 0.000 1.412 33 I HN 0.092 nan 8.210 nan 0.000 0.531 34 E N 5.955 126.149 120.200 -0.010 0.000 2.290 34 E HA 0.268 4.620 4.350 0.003 0.000 0.277 34 E C -1.392 175.198 176.600 -0.017 0.000 1.035 34 E CA -0.436 55.956 56.400 -0.013 0.000 0.873 34 E CB 0.953 30.651 29.700 -0.003 0.000 1.029 34 E HN 0.361 nan 8.360 nan 0.000 0.419 35 V N 4.570 124.461 119.914 -0.039 0.000 2.384 35 V HA 0.258 4.380 4.120 0.003 0.000 0.287 35 V C -0.123 175.926 176.094 -0.075 0.000 1.020 35 V CA -0.717 61.549 62.300 -0.057 0.000 0.850 35 V CB 1.786 33.554 31.823 -0.090 0.000 0.987 35 V HN 0.700 nan 8.190 nan 0.000 0.436 36 T N 6.512 121.062 114.554 -0.006 0.000 2.770 36 T HA 0.627 4.979 4.350 0.003 0.000 0.283 36 T C -0.228 174.517 174.700 0.075 0.000 0.988 36 T CA -0.110 62.032 62.100 0.070 0.000 0.957 36 T CB 0.753 69.743 68.868 0.204 0.000 0.930 36 T HN 0.414 nan 8.240 nan 0.000 0.443 37 I N 3.819 124.389 120.570 0.001 0.000 2.354 37 I HA 0.347 4.518 4.170 0.003 0.000 0.286 37 I C -0.777 175.528 176.117 0.315 0.000 1.007 37 I CA -0.800 60.552 61.300 0.087 0.000 1.167 37 I CB 0.947 38.897 38.000 -0.083 0.000 1.320 37 I HN 0.517 nan 8.210 nan 0.000 0.458 38 F N 7.208 127.281 119.950 0.205 0.000 2.390 38 F HA 0.380 4.908 4.527 0.002 0.000 0.361 38 F C 0.063 175.928 175.800 0.108 0.000 1.124 38 F CA -0.813 57.315 58.000 0.212 0.000 1.149 38 F CB 0.420 39.543 39.000 0.205 0.000 1.160 38 F HN 0.374 nan 8.300 nan 0.000 0.501 39 C N 5.550 124.726 119.300 -0.208 0.000 2.307 39 C HA 0.869 5.330 4.460 0.003 0.000 0.340 39 C C 0.331 175.034 174.990 -0.478 0.000 1.275 39 C CA -0.459 58.422 59.018 -0.229 0.000 1.811 39 C CB -0.581 27.114 27.740 -0.075 0.000 2.372 39 C HN 0.963 nan 8.230 nan 0.000 0.531 40 A N 2.736 125.355 122.820 -0.336 0.000 2.498 40 A HA 0.899 5.221 4.320 0.003 0.000 0.298 40 A C -0.219 177.259 177.584 -0.177 0.000 1.075 40 A CA -0.345 51.508 52.037 -0.307 0.000 0.714 40 A CB 0.436 19.360 19.000 -0.126 0.000 1.299 40 A HN 0.770 nan 8.150 nan 0.000 0.407 41 F N -1.575 118.149 119.950 -0.377 0.000 2.958 41 F HA -0.406 4.122 4.527 0.002 0.000 0.240 41 F C 1.563 177.034 175.800 -0.548 0.000 1.487 41 F CA 3.091 60.718 58.000 -0.621 0.000 1.873 41 F CB -1.138 37.305 39.000 -0.929 0.000 0.531 41 F HN 0.801 nan 8.300 nan 0.000 0.277 42 W N 0.435 121.630 121.300 -0.174 0.000 2.392 42 W HA 0.119 4.781 4.660 0.002 0.000 0.279 42 W C 2.317 178.785 176.519 -0.086 0.000 1.225 42 W CA 0.916 58.209 57.345 -0.086 0.000 1.233 42 W CB -1.231 28.142 29.460 -0.145 0.000 1.122 42 W HN 0.486 nan 8.180 nan 0.000 0.561 43 G N 0.915 109.732 108.800 0.028 0.000 2.479 43 G HA2 -0.240 3.722 3.960 0.003 0.000 0.220 43 G HA3 -0.240 3.722 3.960 0.003 0.000 0.220 43 G C 1.441 176.324 174.900 -0.028 0.000 1.115 43 G CA 0.708 45.809 45.100 0.001 0.000 0.757 43 G HN 0.247 nan 8.290 nan 0.000 0.560 44 L N -0.159 121.030 121.223 -0.056 0.000 2.187 44 L HA -0.032 4.309 4.340 0.003 0.000 0.213 44 L C 2.756 179.531 176.870 -0.159 0.000 1.100 44 L CA 0.437 55.216 54.840 -0.102 0.000 0.765 44 L CB -0.290 41.738 42.059 -0.052 0.000 0.904 44 L HN 0.242 nan 8.230 nan 0.000 0.437 45 L N -0.840 120.347 121.223 -0.060 0.000 2.191 45 L HA -0.237 4.105 4.340 0.003 0.000 0.212 45 L C 2.509 179.305 176.870 -0.124 0.000 1.103 45 L CA 0.544 55.325 54.840 -0.099 0.000 0.769 45 L CB -0.451 41.636 42.059 0.046 0.000 0.908 45 L HN 0.262 nan 8.230 nan 0.000 0.438 46 L N 0.025 121.203 121.223 -0.075 0.000 2.081 46 L HA -0.207 4.135 4.340 0.003 0.000 0.212 46 L C 2.048 178.862 176.870 -0.093 0.000 1.080 46 L CA 1.804 56.606 54.840 -0.063 0.000 0.754 46 L CB -0.251 41.791 42.059 -0.027 0.000 0.893 46 L HN 0.188 nan 8.230 nan 0.000 0.433 47 L N -0.889 120.227 121.223 -0.177 0.000 2.591 47 L HA 0.094 4.436 4.340 0.003 0.000 0.228 47 L C 0.768 177.274 176.870 -0.606 0.000 1.133 47 L CA -0.271 54.425 54.840 -0.239 0.000 0.880 47 L CB -0.429 41.519 42.059 -0.185 0.000 1.033 47 L HN 0.074 nan 8.230 nan 0.000 0.450 48 R N 1.290 121.452 120.500 -0.563 0.000 2.442 48 R HA 0.054 4.395 4.340 0.003 0.000 0.291 48 R C -0.219 175.602 176.300 -0.797 0.000 1.069 48 R CA -0.142 55.580 56.100 -0.630 0.000 1.022 48 R CB 0.523 30.542 30.300 -0.468 0.000 0.976 48 R HN -0.081 nan 8.270 nan 0.000 0.443 49 D N 4.943 124.863 120.400 -0.800 0.000 2.396 49 D HA 0.111 4.753 4.640 0.003 0.000 0.225 49 D C -1.464 174.667 176.300 -0.282 0.000 1.121 49 D CA -2.354 51.267 54.000 -0.631 0.000 0.853 49 D CB 1.519 41.998 40.800 -0.534 0.000 1.043 49 D HN 0.257 nan 8.370 nan 0.000 0.500 50 P HA -0.104 nan 4.420 nan 0.000 0.218 50 P C 0.857 178.118 177.300 -0.065 0.000 1.149 50 P CA 1.012 64.052 63.100 -0.100 0.000 0.817 50 P CB 0.181 31.846 31.700 -0.058 0.000 0.785 51 E N 0.841 121.011 120.200 -0.050 0.000 2.512 51 E HA -0.050 4.302 4.350 0.003 0.000 0.195 51 E C 1.544 178.124 176.600 -0.034 0.000 1.083 51 E CA 0.605 56.989 56.400 -0.028 0.000 0.873 51 E CB -0.873 28.823 29.700 -0.007 0.000 0.897 51 E HN 0.391 nan 8.360 nan 0.000 0.514 52 K N -0.791 119.573 120.400 -0.060 0.000 2.501 52 K HA 0.446 4.767 4.320 0.003 0.000 0.204 52 K C 0.484 177.055 176.600 -0.048 0.000 1.067 52 K CA 0.225 56.480 56.287 -0.054 0.000 1.060 52 K CB 1.318 33.775 32.500 -0.072 0.000 0.873 52 K HN 0.327 nan 8.250 nan 0.000 0.540 53 A N 1.364 124.159 122.820 -0.043 0.000 2.466 53 A HA 0.266 4.588 4.320 0.003 0.000 0.238 53 A C 0.125 177.713 177.584 0.007 0.000 1.074 53 A CA 0.391 52.418 52.037 -0.016 0.000 0.774 53 A CB 0.585 19.581 19.000 -0.008 0.000 1.015 53 A HN 0.116 nan 8.150 nan 0.000 0.498 54 S N -0.595 115.124 115.700 0.031 0.000 2.556 54 S HA 0.502 4.973 4.470 0.003 0.000 0.271 54 S C -0.252 174.372 174.600 0.040 0.000 1.135 54 S CA -0.559 57.659 58.200 0.029 0.000 0.858 54 S CB 1.483 64.698 63.200 0.025 0.000 1.114 54 S HN 0.661 nan 8.310 nan 0.000 0.468 55 Q N 0.679 120.496 119.800 0.027 0.000 2.164 55 Q HA 0.233 4.575 4.340 0.003 0.000 0.226 55 Q C 0.356 176.366 176.000 0.016 0.000 0.813 55 Q CA 0.228 56.046 55.803 0.025 0.000 0.978 55 Q CB 0.881 29.633 28.738 0.023 0.000 1.149 55 Q HN 0.883 nan 8.270 nan 0.000 0.489 56 E N 1.548 121.756 120.200 0.014 0.000 2.360 56 E HA 0.145 4.496 4.350 0.003 0.000 0.269 56 E C -0.339 176.264 176.600 0.004 0.000 1.022 56 E CA -0.084 56.320 56.400 0.008 0.000 0.887 56 E CB -0.358 29.346 29.700 0.007 0.000 0.990 56 E HN 0.280 nan 8.360 nan 0.000 0.426 57 D N 0.652 121.052 120.400 -0.000 0.000 2.689 57 D HA -0.158 4.484 4.640 0.003 0.000 0.237 57 D C -0.506 175.787 176.300 -0.012 0.000 1.148 57 D CA 1.572 55.568 54.000 -0.006 0.000 0.656 57 D CB -1.083 39.713 40.800 -0.006 0.000 1.050 57 D HN 0.577 nan 8.370 nan 0.000 0.426 58 K N -0.053 120.341 120.400 -0.010 0.000 2.328 58 K HA 0.623 4.944 4.320 0.003 0.000 0.246 58 K C 0.378 176.970 176.600 -0.014 0.000 0.955 58 K CA -0.891 55.385 56.287 -0.018 0.000 0.817 58 K CB 1.705 34.197 32.500 -0.014 0.000 1.208 58 K HN 0.145 nan 8.250 nan 0.000 0.432 59 S N 1.107 116.794 115.700 -0.023 0.000 2.617 59 S HA 0.022 4.494 4.470 0.003 0.000 0.259 59 S C 1.211 175.824 174.600 0.022 0.000 1.301 59 S CA -0.561 57.628 58.200 -0.018 0.000 0.984 59 S CB 0.457 63.630 63.200 -0.046 0.000 0.954 59 S HN 0.626 nan 8.310 nan 0.000 0.572 60 L N 0.480 121.724 121.223 0.035 0.000 1.990 60 L HA -0.082 4.260 4.340 0.003 0.000 0.213 60 L C 2.160 179.167 176.870 0.230 0.000 1.072 60 L CA 2.040 56.947 54.840 0.111 0.000 0.755 60 L CB -1.415 40.713 42.059 0.115 0.000 0.889 60 L HN 0.792 nan 8.230 nan 0.000 0.432 61 Y N 0.494 120.791 120.300 -0.006 0.000 2.293 61 Y HA -0.124 4.428 4.550 0.003 0.000 0.291 61 Y C 2.626 178.534 175.900 0.013 0.000 1.137 61 Y CA 1.193 59.298 58.100 0.010 0.000 1.202 61 Y CB -0.668 37.788 38.460 -0.007 0.000 0.990 61 Y HN 0.425 nan 8.280 nan 0.000 0.537 62 E N -0.296 119.974 120.200 0.116 0.000 2.077 62 E HA -0.241 4.111 4.350 0.003 0.000 0.193 62 E C 2.117 178.742 176.600 0.042 0.000 0.989 62 E CA 1.298 57.700 56.400 0.003 0.000 0.800 62 E CB -0.149 29.511 29.700 -0.068 0.000 0.746 62 E HN 0.572 nan 8.360 nan 0.000 0.452 63 Q N 0.073 119.907 119.800 0.056 0.000 2.050 63 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 63 Q C 2.261 178.300 176.000 0.065 0.000 0.980 63 Q CA 1.310 57.145 55.803 0.054 0.000 0.840 63 Q CB -0.154 28.612 28.738 0.047 0.000 0.898 63 Q HN 0.229 nan 8.270 nan 0.000 0.424 64 A N 0.479 123.347 122.820 0.079 0.000 1.902 64 A HA -0.196 4.126 4.320 0.003 0.000 0.217 64 A C 1.864 179.480 177.584 0.054 0.000 1.181 64 A CA 1.126 53.192 52.037 0.048 0.000 0.623 64 A CB -0.807 18.205 19.000 0.020 0.000 0.818 64 A HN 0.443 nan 8.150 nan 0.000 0.443 65 F N 0.734 120.653 119.950 -0.053 0.000 2.102 65 F HA -0.163 4.365 4.527 0.002 0.000 0.298 65 F C 2.769 178.556 175.800 -0.021 0.000 1.105 65 F CA 1.915 59.881 58.000 -0.056 0.000 1.239 65 F CB -0.416 38.515 39.000 -0.115 0.000 0.991 65 F HN 0.243 nan 8.300 nan 0.000 0.474 66 S N -0.989 114.800 115.700 0.149 0.000 2.353 66 S HA -0.262 4.209 4.470 0.003 0.000 0.222 66 S C 2.386 177.023 174.600 0.062 0.000 1.035 66 S CA 1.855 60.143 58.200 0.147 0.000 1.025 66 S CB -1.007 62.279 63.200 0.144 0.000 0.902 66 S HN 0.501 nan 8.310 nan 0.000 0.440 67 S N 0.067 115.785 115.700 0.031 0.000 2.399 67 S HA 0.111 4.583 4.470 0.003 0.000 0.231 67 S C 1.249 175.833 174.600 -0.028 0.000 1.022 67 S CA 1.082 59.286 58.200 0.007 0.000 0.983 67 S CB -0.282 62.923 63.200 0.009 0.000 0.803 67 S HN 0.563 nan 8.310 nan 0.000 0.480 68 L N 1.705 122.887 121.223 -0.068 0.000 2.965 68 L HA 0.287 4.628 4.340 0.003 0.000 0.254 68 L C 0.205 176.975 176.870 -0.167 0.000 1.220 68 L CA -0.386 54.395 54.840 -0.098 0.000 1.023 68 L CB 0.281 42.286 42.059 -0.090 0.000 1.355 68 L HN 0.264 nan 8.230 nan 0.000 0.545 69 T N -4.017 110.421 114.554 -0.194 0.000 2.942 69 T HA 0.553 4.904 4.350 0.003 0.000 0.289 69 T C -2.779 171.872 174.700 -0.082 0.000 1.044 69 T CA -2.470 59.510 62.100 -0.199 0.000 1.023 69 T CB 1.595 70.246 68.868 -0.362 0.000 1.123 69 T HN -0.293 nan 8.240 nan 0.000 0.512 70 P HA 0.127 nan 4.420 nan 0.000 0.261 70 P C 0.525 177.808 177.300 -0.029 0.000 1.173 70 P CA -0.143 62.942 63.100 -0.024 0.000 0.760 70 P CB 0.397 32.097 31.700 -0.000 0.000 0.783 71 R N 1.989 122.469 120.500 -0.033 0.000 2.280 71 R HA 0.069 4.411 4.340 0.003 0.000 0.195 71 R C 0.810 177.057 176.300 -0.088 0.000 0.935 71 R CA 0.749 56.818 56.100 -0.051 0.000 1.033 71 R CB 0.033 30.311 30.300 -0.036 0.000 0.964 71 R HN 0.694 nan 8.270 nan 0.000 0.489 72 E N -3.397 116.766 120.200 -0.062 0.000 2.429 72 E HA 0.446 4.798 4.350 0.003 0.000 0.280 72 E C -0.232 176.360 176.600 -0.012 0.000 1.068 72 E CA -0.230 56.133 56.400 -0.063 0.000 0.837 72 E CB 0.460 30.142 29.700 -0.031 0.000 1.357 72 E HN -0.201 nan 8.360 nan 0.000 0.455 73 A N 0.601 123.423 122.820 0.003 0.000 1.908 73 A HA -0.245 4.076 4.320 0.003 0.000 0.218 73 A C 1.939 179.570 177.584 0.078 0.000 1.181 73 A CA 2.235 54.280 52.037 0.013 0.000 0.627 73 A CB -0.853 18.141 19.000 -0.010 0.000 0.818 73 A HN 0.654 nan 8.150 nan 0.000 0.445 74 E N 0.360 120.625 120.200 0.109 0.000 2.265 74 E HA -0.122 4.229 4.350 0.003 0.000 0.196 74 E C 1.572 178.293 176.600 0.201 0.000 0.996 74 E CA 1.216 57.746 56.400 0.217 0.000 0.832 74 E CB -0.232 29.550 29.700 0.136 0.000 0.756 74 E HN 0.757 nan 8.360 nan 0.000 0.491 75 E N -0.391 119.876 120.200 0.112 0.000 2.489 75 E HA 0.063 4.415 4.350 0.003 0.000 0.193 75 E C 0.001 176.648 176.600 0.078 0.000 1.057 75 E CA -0.256 56.181 56.400 0.062 0.000 0.866 75 E CB 0.160 29.872 29.700 0.019 0.000 0.916 75 E HN 0.252 nan 8.360 nan 0.000 0.500 76 L N 3.512 124.829 121.223 0.157 0.000 2.485 76 L HA 0.096 4.438 4.340 0.003 0.000 0.275 76 L C -1.888 175.060 176.870 0.130 0.000 1.207 76 L CA -1.552 53.373 54.840 0.141 0.000 0.855 76 L CB -0.249 41.904 42.059 0.158 0.000 1.114 76 L HN -0.127 nan 8.230 nan 0.000 0.485 77 P HA 0.148 nan 4.420 nan 0.000 0.276 77 P C -0.524 176.799 177.300 0.039 0.000 1.244 77 P CA -0.522 62.581 63.100 0.005 0.000 0.801 77 P CB 0.892 32.569 31.700 -0.037 0.000 1.006 78 L N 1.440 122.663 121.223 0.001 0.000 2.461 78 L HA 0.001 4.342 4.340 0.003 0.000 0.272 78 L C 2.134 179.011 176.870 0.012 0.000 1.197 78 L CA 0.131 54.986 54.840 0.027 0.000 0.836 78 L CB 0.444 42.498 42.059 -0.008 0.000 1.105 78 L HN 0.518 nan 8.230 nan 0.000 0.477 79 S N 1.326 117.043 115.700 0.029 0.000 2.442 79 S HA -0.044 4.428 4.470 0.003 0.000 0.236 79 S C 0.620 175.220 174.600 -0.000 0.000 1.007 79 S CA 0.739 58.946 58.200 0.011 0.000 0.965 79 S CB 0.136 63.355 63.200 0.031 0.000 0.773 79 S HN 0.681 nan 8.310 nan 0.000 0.504 83 L N 1.340 122.540 121.223 -0.038 0.000 3.739 83 L HA -0.196 4.146 4.340 0.003 0.000 0.442 83 L C 0.793 177.641 176.870 -0.038 0.000 1.241 83 L CA 0.639 55.458 54.840 -0.034 0.000 0.819 83 L CB -2.136 39.904 42.059 -0.032 0.000 1.679 83 L HN 0.554 nan 8.230 nan 0.000 0.889 84 G N -1.181 107.595 108.800 -0.040 0.000 2.198 84 G HA2 0.054 4.016 3.960 0.003 0.000 0.260 84 G HA3 0.054 4.016 3.960 0.003 0.000 0.260 84 G C 1.127 175.999 174.900 -0.046 0.000 1.025 84 G CA 0.736 45.811 45.100 -0.041 0.000 0.769 84 G HN 1.933 nan 8.290 nan 0.000 0.507 85 G N -3.124 105.643 108.800 -0.056 0.000 2.201 85 G HA2 0.079 4.040 3.960 0.003 0.000 0.212 85 G HA3 0.079 4.040 3.960 0.003 0.000 0.212 85 G C 1.641 176.498 174.900 -0.072 0.000 0.994 85 G CA 1.229 46.287 45.100 -0.069 0.000 0.644 85 G HN 1.926 nan 8.290 nan 0.000 0.508 86 I N 0.585 121.120 120.570 -0.058 0.000 2.494 86 I HA 0.638 4.810 4.170 0.003 0.000 0.250 86 I C 2.711 178.796 176.117 -0.054 0.000 1.112 86 I CA 2.081 63.350 61.300 -0.051 0.000 1.438 86 I CB -1.065 36.912 38.000 -0.038 0.000 1.111 86 I HN 0.805 nan 8.210 nan 0.000 0.431 87 G N -0.477 108.292 108.800 -0.052 0.000 2.712 87 G HA2 -0.097 3.865 3.960 0.003 0.000 0.212 87 G HA3 -0.097 3.865 3.960 0.003 0.000 0.212 87 G C 1.674 176.533 174.900 -0.068 0.000 1.142 87 G CA 0.714 45.785 45.100 -0.049 0.000 0.789 87 G HN 0.652 nan 8.290 nan 0.000 0.535 88 K N 0.457 120.799 120.400 -0.097 0.000 2.103 88 K HA 0.013 4.335 4.320 0.003 0.000 0.204 88 K C 1.719 178.224 176.600 -0.158 0.000 1.052 88 K CA 0.459 56.648 56.287 -0.163 0.000 0.945 88 K CB -0.034 32.335 32.500 -0.218 0.000 0.722 88 K HN 0.123 nan 8.250 nan 0.000 0.443 92 L N 0.807 121.992 121.223 -0.063 0.000 2.083 92 L HA -0.062 4.279 4.340 0.003 0.000 0.209 92 L C 1.198 178.057 176.870 -0.018 0.000 1.083 92 L CA 1.048 55.861 54.840 -0.044 0.000 0.752 92 L CB -0.366 41.641 42.059 -0.086 0.000 0.899 92 L HN 0.334 nan 8.230 nan 0.000 0.433 97 E N 0.977 121.181 120.200 0.007 0.000 2.130 97 E HA -0.212 4.140 4.350 0.003 0.000 0.196 97 E C 0.915 177.520 176.600 0.008 0.000 0.998 97 E CA 1.467 57.871 56.400 0.006 0.000 0.806 97 E CB 0.088 29.791 29.700 0.005 0.000 0.738 97 E HN 0.173 nan 8.360 nan 0.000 0.459 98 E N 0.286 120.493 120.200 0.011 0.000 2.479 98 E HA 0.003 4.355 4.350 0.003 0.000 0.193 98 E C -0.394 176.214 176.600 0.013 0.000 1.049 98 E CA 0.129 56.536 56.400 0.012 0.000 0.870 98 E CB 0.050 29.759 29.700 0.015 0.000 0.944 98 E HN 0.071 nan 8.360 nan 0.000 0.492 99 K N -1.072 119.336 120.400 0.013 0.000 3.071 99 K HA -0.222 4.100 4.320 0.003 0.000 0.265 99 K C -0.499 176.111 176.600 0.017 0.000 1.060 99 K CA 0.455 56.751 56.287 0.014 0.000 0.767 99 K CB -2.200 30.306 32.500 0.010 0.000 1.241 99 K HN 0.183 nan 8.250 nan 0.000 0.486 100 A N 1.282 124.116 122.820 0.023 0.000 2.354 100 A HA 0.442 4.764 4.320 0.003 0.000 0.281 100 A C -1.809 175.796 177.584 0.034 0.000 1.174 100 A CA -1.156 50.898 52.037 0.028 0.000 0.828 100 A CB 0.082 19.102 19.000 0.034 0.000 1.099 100 A HN 0.030 nan 8.150 nan 0.000 0.516 101 P HA 0.160 nan 4.420 nan 0.000 0.268 101 P C -0.113 177.215 177.300 0.047 0.000 1.205 101 P CA -0.017 63.101 63.100 0.029 0.000 0.771 101 P CB 0.497 32.206 31.700 0.015 0.000 0.858 102 K N 1.171 121.608 120.400 0.062 0.000 2.187 102 K HA 0.036 4.357 4.320 0.003 0.000 0.247 102 K C 1.183 177.809 176.600 0.043 0.000 1.019 102 K CA -0.645 55.709 56.287 0.112 0.000 0.893 102 K CB 0.039 32.613 32.500 0.124 0.000 1.025 102 K HN 0.253 nan 8.250 nan 0.000 0.500 103 L N 1.905 123.124 121.223 -0.006 0.000 2.012 103 L HA -0.247 4.094 4.340 0.003 0.000 0.210 103 L C 2.210 179.025 176.870 -0.091 0.000 1.073 103 L CA 2.172 56.889 54.840 -0.205 0.000 0.748 103 L CB -0.834 40.850 42.059 -0.624 0.000 0.891 103 L HN 0.851 nan 8.230 nan 0.000 0.431 104 S N -1.632 114.055 115.700 -0.021 0.000 2.399 104 S HA -0.176 4.296 4.470 0.003 0.000 0.231 104 S C 1.672 176.255 174.600 -0.030 0.000 1.022 104 S CA 1.172 59.364 58.200 -0.013 0.000 0.983 104 S CB -0.761 62.454 63.200 0.025 0.000 0.803 104 S HN 0.519 nan 8.310 nan 0.000 0.480 105 D N 1.810 122.202 120.400 -0.014 0.000 2.149 105 D HA 0.088 4.730 4.640 0.003 0.000 0.201 105 D C 1.967 178.251 176.300 -0.026 0.000 0.972 105 D CA 0.700 54.689 54.000 -0.018 0.000 0.835 105 D CB -0.390 40.409 40.800 -0.001 0.000 0.966 105 D HN 0.370 nan 8.370 nan 0.000 0.476 106 L N 0.205 121.413 121.223 -0.026 0.000 2.083 106 L HA -0.143 4.199 4.340 0.003 0.000 0.209 106 L C 2.310 179.168 176.870 -0.019 0.000 1.083 106 L CA 0.427 55.254 54.840 -0.021 0.000 0.752 106 L CB -0.234 41.810 42.059 -0.025 0.000 0.899 106 L HN 0.087 nan 8.230 nan 0.000 0.433 107 L N -0.759 120.434 121.223 -0.049 0.000 2.056 107 L HA -0.133 4.209 4.340 0.003 0.000 0.207 107 L C 2.585 179.373 176.870 -0.138 0.000 1.078 107 L CA 1.700 56.490 54.840 -0.084 0.000 0.749 107 L CB -0.546 41.431 42.059 -0.138 0.000 0.901 107 L HN 0.052 nan 8.230 nan 0.000 0.433 108 S N -0.045 115.573 115.700 -0.137 0.000 2.359 108 S HA -0.151 4.321 4.470 0.003 0.000 0.224 108 S C 1.916 176.467 174.600 -0.082 0.000 1.035 108 S CA 1.210 59.326 58.200 -0.140 0.000 1.018 108 S CB -1.088 62.052 63.200 -0.101 0.000 0.876 108 S HN 0.702 nan 8.310 nan 0.000 0.448 109 G N 1.343 110.116 108.800 -0.044 0.000 2.421 109 G HA2 -0.095 3.867 3.960 0.003 0.000 0.216 109 G HA3 -0.095 3.867 3.960 0.003 0.000 0.216 109 G C 1.588 176.489 174.900 0.001 0.000 1.171 109 G CA 0.979 46.067 45.100 -0.020 0.000 0.775 109 G HN 0.588 nan 8.290 nan 0.000 0.543 110 A N 0.828 123.669 122.820 0.035 0.000 1.908 110 A HA -0.065 4.256 4.320 0.003 0.000 0.218 110 A C 2.462 180.125 177.584 0.132 0.000 1.181 110 A CA 1.816 53.914 52.037 0.102 0.000 0.627 110 A CB -0.410 18.742 19.000 0.254 0.000 0.818 110 A HN 0.383 nan 8.150 nan 0.000 0.445 111 R N -0.423 120.131 120.500 0.091 0.000 2.075 111 R HA -0.084 4.258 4.340 0.003 0.000 0.232 111 R C 2.250 178.547 176.300 -0.004 0.000 1.126 111 R CA 1.619 57.742 56.100 0.038 0.000 0.963 111 R CB -0.279 29.919 30.300 -0.170 0.000 0.858 111 R HN 0.497 nan 8.270 nan 0.000 0.435 112 K N 0.766 121.149 120.400 -0.028 0.000 2.097 112 K HA -0.136 4.186 4.320 0.003 0.000 0.206 112 K C 1.701 178.294 176.600 -0.013 0.000 1.049 112 K CA 1.325 57.597 56.287 -0.025 0.000 0.933 112 K CB 0.030 32.512 32.500 -0.029 0.000 0.717 112 K HN 0.091 nan 8.250 nan 0.000 0.442 113 K N 0.726 121.122 120.400 -0.006 0.000 2.487 113 K HA -0.013 4.309 4.320 0.003 0.000 0.192 113 K C -0.464 176.126 176.600 -0.016 0.000 1.027 113 K CA 0.302 56.582 56.287 -0.010 0.000 1.054 113 K CB 0.271 32.764 32.500 -0.011 0.000 0.824 113 K HN 0.150 nan 8.250 nan 0.000 0.510 114 E N 0.194 120.389 120.200 -0.010 0.000 2.553 114 E HA -0.161 4.191 4.350 0.003 0.000 0.264 114 E C -0.712 175.848 176.600 -0.066 0.000 1.068 114 E CA 0.018 56.405 56.400 -0.021 0.000 0.774 114 E CB -1.823 27.866 29.700 -0.018 0.000 1.349 114 E HN 0.023 nan 8.360 nan 0.000 0.404 115 V N 0.944 120.796 119.914 -0.103 0.000 2.788 115 V HA -0.100 4.022 4.120 0.003 0.000 0.307 115 V C 0.969 176.846 176.094 -0.363 0.000 1.069 115 V CA 0.967 63.101 62.300 -0.278 0.000 1.173 115 V CB 0.646 32.195 31.823 -0.456 0.000 0.925 115 V HN 0.147 nan 8.190 nan 0.000 0.492 116 K N 4.825 124.993 120.400 -0.385 0.000 2.253 116 K HA 0.453 4.775 4.320 0.003 0.000 0.277 116 K C -1.051 175.194 176.600 -0.591 0.000 1.053 116 K CA -0.035 56.019 56.287 -0.389 0.000 0.892 116 K CB 0.705 33.060 32.500 -0.242 0.000 1.102 116 K HN 0.416 nan 8.250 nan 0.000 0.469 117 F N 2.749 122.477 119.950 -0.370 0.000 2.420 117 F HA 0.351 4.880 4.527 0.004 0.000 0.342 117 F C -0.276 175.293 175.800 -0.386 0.000 1.113 117 F CA -0.565 57.289 58.000 -0.244 0.000 1.059 117 F CB 0.796 39.736 39.000 -0.100 0.000 1.128 117 F HN 0.357 nan 8.300 nan 0.000 0.475 118 Y N 1.355 121.828 120.300 0.289 0.000 2.499 118 Y HA 0.735 5.286 4.550 0.002 0.000 0.347 118 Y C 0.132 176.108 175.900 0.128 0.000 0.987 118 Y CA -1.300 56.950 58.100 0.250 0.000 1.044 118 Y CB 1.697 40.385 38.460 0.380 0.000 1.245 118 Y HN 0.679 nan 8.280 nan 0.000 0.461 122 L N 1.573 122.753 121.223 -0.072 0.000 2.017 122 L HA 0.013 4.355 4.340 0.003 0.000 0.208 122 L C 1.899 178.609 176.870 -0.266 0.000 1.073 122 L CA 2.705 57.468 54.840 -0.129 0.000 0.745 122 L CB -0.620 41.387 42.059 -0.086 0.000 0.894 122 L HN 0.247 nan 8.230 nan 0.000 0.432 123 S N -0.985 114.467 115.700 -0.413 0.000 2.359 123 S HA -0.202 4.269 4.470 0.003 0.000 0.224 123 S C 2.015 176.405 174.600 -0.350 0.000 1.035 123 S CA 1.521 59.375 58.200 -0.577 0.000 1.018 123 S CB -0.668 62.131 63.200 -0.669 0.000 0.876 123 S HN 0.353 nan 8.310 nan 0.000 0.448 124 V N 1.894 121.686 119.914 -0.203 0.000 2.287 124 V HA -0.235 3.887 4.120 0.003 0.000 0.248 124 V C 2.384 178.401 176.094 -0.129 0.000 1.053 124 V CA 1.884 64.136 62.300 -0.079 0.000 1.027 124 V CB -0.693 31.116 31.823 -0.023 0.000 0.646 124 V HN 0.508 nan 8.190 nan 0.000 0.447 125 E N -0.372 119.742 120.200 -0.142 0.000 2.047 125 E HA -0.074 4.278 4.350 0.003 0.000 0.191 125 E C 1.085 177.567 176.600 -0.197 0.000 0.987 125 E CA 0.628 56.946 56.400 -0.137 0.000 0.799 125 E CB -0.069 29.570 29.700 -0.102 0.000 0.752 125 E HN 0.507 nan 8.360 nan 0.000 0.449 129 F N 2.621 122.530 119.950 -0.069 0.000 2.529 129 F HA 0.437 4.966 4.527 0.003 0.000 0.365 129 F C 1.045 176.813 175.800 -0.054 0.000 1.102 129 F CA -0.247 57.723 58.000 -0.051 0.000 1.271 129 F CB 0.858 39.822 39.000 -0.060 0.000 1.120 129 F HN -0.206 nan 8.300 nan 0.000 0.579 130 K N 1.798 122.298 120.400 0.168 0.000 2.098 130 K HA 0.205 4.527 4.320 0.003 0.000 0.258 130 K C 0.963 177.592 176.600 0.049 0.000 0.973 130 K CA -1.013 55.319 56.287 0.075 0.000 0.898 130 K CB 1.818 34.346 32.500 0.047 0.000 1.057 130 K HN 0.646 nan 8.250 nan 0.000 0.447 131 K N 1.753 122.169 120.400 0.027 0.000 2.103 131 K HA -0.228 4.094 4.320 0.003 0.000 0.207 131 K C 2.256 178.849 176.600 -0.012 0.000 1.048 131 K CA 2.466 58.759 56.287 0.010 0.000 0.930 131 K CB -0.364 32.149 32.500 0.021 0.000 0.716 131 K HN 0.696 nan 8.250 nan 0.000 0.444 132 E N 1.012 121.209 120.200 -0.006 0.000 2.338 132 E HA -0.162 4.190 4.350 0.003 0.000 0.197 132 E C 1.520 178.091 176.600 -0.048 0.000 1.007 132 E CA 1.512 57.901 56.400 -0.017 0.000 0.849 132 E CB -0.611 29.087 29.700 -0.005 0.000 0.774 132 E HN 0.713 nan 8.360 nan 0.000 0.506 133 E N -0.747 119.420 120.200 -0.055 0.000 2.435 133 E HA 0.169 4.520 4.350 0.003 0.000 0.195 133 E C 0.476 176.929 176.600 -0.245 0.000 1.029 133 E CA -0.117 56.218 56.400 -0.108 0.000 0.865 133 E CB 0.044 29.722 29.700 -0.037 0.000 0.833 133 E HN 0.485 nan 8.360 nan 0.000 0.510 134 L N 0.248 121.333 121.223 -0.231 0.000 2.332 134 L HA 0.343 4.685 4.340 0.003 0.000 0.269 134 L C 0.098 176.808 176.870 -0.267 0.000 1.016 134 L CA -1.239 53.397 54.840 -0.340 0.000 0.809 134 L CB 0.504 42.432 42.059 -0.219 0.000 1.280 134 L HN -0.125 nan 8.230 nan 0.000 0.447 135 F N 0.994 120.863 119.950 -0.136 0.000 2.602 135 F HA 0.060 4.589 4.527 0.004 0.000 0.367 135 F C -1.255 174.498 175.800 -0.079 0.000 1.126 135 F CA -1.170 56.758 58.000 -0.120 0.000 1.321 135 F CB -0.317 38.579 39.000 -0.174 0.000 1.094 135 F HN 0.313 nan 8.300 nan 0.000 0.594 136 P HA -0.201 nan 4.420 nan 0.000 0.216 136 P C 1.202 178.542 177.300 0.067 0.000 1.150 136 P CA 1.621 64.769 63.100 0.079 0.000 0.837 136 P CB -0.017 31.722 31.700 0.064 0.000 0.786 137 E N -0.353 119.889 120.200 0.069 0.000 2.502 137 E HA -0.000 4.351 4.350 0.003 0.000 0.194 137 E C 0.211 176.843 176.600 0.052 0.000 1.062 137 E CA 0.226 56.656 56.400 0.049 0.000 0.867 137 E CB -0.638 29.083 29.700 0.034 0.000 0.888 137 E HN 0.027 nan 8.360 nan 0.000 0.510 138 V N 2.278 122.236 119.914 0.074 0.000 2.599 138 V HA -0.045 4.077 4.120 0.003 0.000 0.300 138 V C 0.420 176.564 176.094 0.083 0.000 1.034 138 V CA 0.491 62.835 62.300 0.073 0.000 1.115 138 V CB 0.673 32.537 31.823 0.068 0.000 0.934 138 V HN 0.234 nan 8.190 nan 0.000 0.485 139 Q N 3.612 123.487 119.800 0.124 0.000 2.309 139 Q HA 0.580 4.922 4.340 0.003 0.000 0.264 139 Q C -0.459 175.728 176.000 0.311 0.000 1.008 139 Q CA -0.717 55.224 55.803 0.231 0.000 0.853 139 Q CB 2.652 31.593 28.738 0.338 0.000 1.314 139 Q HN 0.605 nan 8.270 nan 0.000 0.448 143 V N 0.561 120.571 119.914 0.160 0.000 2.490 143 V HA -0.172 3.950 4.120 0.003 0.000 0.250 143 V C 1.868 178.003 176.094 0.067 0.000 1.061 143 V CA 2.110 64.501 62.300 0.151 0.000 1.064 143 V CB -0.607 31.331 31.823 0.193 0.000 0.670 143 V HN 0.592 nan 8.190 nan 0.000 0.461 144 K N -0.455 119.961 120.400 0.026 0.000 2.155 144 K HA -0.141 4.181 4.320 0.003 0.000 0.203 144 K C 2.058 178.607 176.600 -0.085 0.000 1.052 144 K CA 1.717 57.993 56.287 -0.017 0.000 0.948 144 K CB -0.102 32.392 32.500 -0.009 0.000 0.728 144 K HN 0.593 nan 8.250 nan 0.000 0.448 145 E N -0.128 120.008 120.200 -0.106 0.000 2.072 145 E HA -0.205 4.146 4.350 0.003 0.000 0.191 145 E C 1.784 178.205 176.600 -0.299 0.000 0.985 145 E CA 0.980 57.272 56.400 -0.181 0.000 0.801 145 E CB -0.140 29.457 29.700 -0.171 0.000 0.750 145 E HN 0.308 nan 8.360 nan 0.000 0.452 146 Y N 1.580 121.569 120.300 -0.518 0.000 2.128 146 Y HA -0.261 4.290 4.550 0.002 0.000 0.284 146 Y C 1.861 177.557 175.900 -0.340 0.000 1.154 146 Y CA 1.537 59.219 58.100 -0.698 0.000 1.149 146 Y CB -0.361 37.325 38.460 -1.290 0.000 0.976 146 Y HN -0.054 nan 8.280 nan 0.000 0.505 147 L N 0.084 121.005 121.223 -0.504 0.000 2.046 147 L HA -0.255 4.087 4.340 0.003 0.000 0.208 147 L C 2.812 179.466 176.870 -0.361 0.000 1.077 147 L CA 1.994 56.562 54.840 -0.453 0.000 0.747 147 L CB -0.873 41.100 42.059 -0.143 0.000 0.896 147 L HN 0.110 nan 8.230 nan 0.000 0.432 148 K N 0.233 120.476 120.400 -0.260 0.000 2.009 148 K HA -0.236 4.086 4.320 0.003 0.000 0.210 148 K C 1.921 178.389 176.600 -0.221 0.000 1.049 148 K CA 1.931 58.100 56.287 -0.196 0.000 0.929 148 K CB -0.775 31.637 32.500 -0.147 0.000 0.714 148 K HN 0.506 nan 8.250 nan 0.000 0.440 149 N N 0.231 118.764 118.700 -0.279 0.000 2.120 149 N HA -0.110 4.632 4.740 0.003 0.000 0.188 149 N C 1.829 177.186 175.510 -0.254 0.000 1.024 149 N CA 1.851 54.759 53.050 -0.236 0.000 0.852 149 N CB -0.413 37.930 38.487 -0.241 0.000 1.003 149 N HN 0.428 nan 8.380 nan 0.000 0.424 150 A N 1.441 124.000 122.820 -0.435 0.000 1.902 150 A HA -0.044 4.277 4.320 0.003 0.000 0.217 150 A C 2.487 179.948 177.584 -0.206 0.000 1.181 150 A CA 0.861 52.681 52.037 -0.363 0.000 0.623 150 A CB -0.772 17.847 19.000 -0.636 0.000 0.818 150 A HN 0.350 nan 8.150 nan 0.000 0.443 151 L N -0.427 120.672 121.223 -0.207 0.000 2.265 151 L HA -0.130 4.212 4.340 0.003 0.000 0.215 151 L C 2.227 179.043 176.870 -0.090 0.000 1.117 151 L CA 1.245 56.011 54.840 -0.122 0.000 0.782 151 L CB -0.296 41.696 42.059 -0.111 0.000 0.914 151 L HN 0.347 nan 8.230 nan 0.000 0.441 152 E N -1.339 118.802 120.200 -0.099 0.000 2.489 152 E HA 0.103 4.455 4.350 0.003 0.000 0.193 152 E C 0.786 177.354 176.600 -0.053 0.000 1.057 152 E CA -0.115 56.244 56.400 -0.068 0.000 0.866 152 E CB 0.470 30.129 29.700 -0.069 0.000 0.916 152 E HN 0.343 nan 8.360 nan 0.000 0.500 153 S N 0.785 116.452 115.700 -0.056 0.000 2.672 153 S HA 0.186 4.658 4.470 0.003 0.000 0.276 153 S C 0.501 175.089 174.600 -0.020 0.000 1.207 153 S CA -0.660 57.520 58.200 -0.033 0.000 1.002 153 S CB 0.844 64.026 63.200 -0.029 0.000 0.998 153 S HN 0.309 nan 8.310 nan 0.000 0.542 154 D N 0.086 120.481 120.400 -0.008 0.000 2.366 154 D HA 0.157 4.799 4.640 0.003 0.000 0.205 154 D C -0.305 175.999 176.300 0.007 0.000 1.022 154 D CA 0.401 54.400 54.000 -0.002 0.000 0.868 154 D CB 0.355 41.154 40.800 -0.001 0.000 0.953 154 D HN 0.125 nan 8.370 nan 0.000 0.514 155 L N 1.194 122.425 121.223 0.014 0.000 2.516 155 L HA 0.305 4.647 4.340 0.003 0.000 0.267 155 L C -1.873 175.023 176.870 0.043 0.000 0.957 155 L CA -0.414 54.442 54.840 0.028 0.000 0.860 155 L CB 2.069 44.144 42.059 0.028 0.000 1.265 155 L HN -0.288 nan 8.230 nan 0.000 0.403 156 Q N 5.527 125.363 119.800 0.060 0.000 2.304 156 Q HA 0.827 5.169 4.340 0.003 0.000 0.270 156 Q C -1.505 174.573 176.000 0.130 0.000 1.035 156 Q CA -0.301 55.560 55.803 0.097 0.000 0.781 156 Q CB 2.767 31.555 28.738 0.084 0.000 1.261 156 Q HN 0.629 nan 8.270 nan 0.000 0.444 157 L N 1.739 123.062 121.223 0.167 0.000 2.371 157 L HA 0.650 4.992 4.340 0.003 0.000 0.262 157 L C -1.301 175.730 176.870 0.267 0.000 1.006 157 L CA -1.044 53.909 54.840 0.188 0.000 0.818 157 L CB 1.730 43.871 42.059 0.138 0.000 1.354 157 L HN 0.549 nan 8.230 nan 0.000 0.415 158 F N 2.987 123.005 119.950 0.113 0.000 2.402 158 F HA 0.670 5.198 4.527 0.002 0.000 0.355 158 F C -0.493 175.371 175.800 0.106 0.000 1.123 158 F CA -0.366 57.703 58.000 0.116 0.000 1.021 158 F CB 0.738 39.785 39.000 0.077 0.000 1.160 158 F HN 0.182 nan 8.300 nan 0.000 0.451 159 I N 0.000 120.562 120.570 -0.014 0.000 2.984 159 I HA 0.000 4.172 4.170 0.003 0.000 0.288 159 I CA 0.000 61.337 61.300 0.062 0.000 1.566 159 I CB 0.000 38.034 38.000 0.057 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494