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 1up1_1_A DATA FIRST_RESID 7 DATA SEQUENCE PKEPEQLRKL FIGGLSFETT DESLRSHFEQ WGTLTDCVVM RDPNTKRSRG DATA SEQUENCE FGFVTYATVE EVDAAMNARP HKVDGRVVEP KRAVSRXXXX XXGAHLTVKK DATA SEQUENCE IFVGGIKEDT EEHHLRDYFE QYGKIEVIEI MTDRGSGKKR GFAFVTFDDH DATA SEQUENCE DSVDKIVIQK YHTVNGHNCE VRKALS 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.315 177.300 0.025 0.000 1.155 7 P CA 0.000 63.113 63.100 0.021 0.000 0.800 7 P CB 0.000 31.711 31.700 0.019 0.000 0.726 8 K N 1.580 121.995 120.400 0.025 0.000 2.205 8 K HA 0.326 4.667 4.320 0.035 0.000 0.279 8 K C -0.486 176.132 176.600 0.030 0.000 1.027 8 K CA -0.214 56.090 56.287 0.029 0.000 0.932 8 K CB 0.791 33.308 32.500 0.028 0.000 1.032 8 K HN 0.034 nan 8.250 nan 0.000 0.466 9 E N 4.011 124.233 120.200 0.036 0.000 2.373 9 E HA 0.106 4.477 4.350 0.035 0.000 0.267 9 E C -2.375 174.246 176.600 0.035 0.000 1.032 9 E CA -1.563 54.860 56.400 0.037 0.000 0.889 9 E CB 0.367 30.093 29.700 0.044 0.000 0.984 9 E HN 0.372 nan 8.360 nan 0.000 0.425 10 P HA -0.119 nan 4.420 nan 0.000 0.262 10 P C 0.280 177.597 177.300 0.028 0.000 1.182 10 P CA 0.388 63.502 63.100 0.023 0.000 0.761 10 P CB 0.561 32.272 31.700 0.018 0.000 0.795 11 E N 2.745 122.959 120.200 0.022 0.000 2.147 11 E HA -0.357 4.014 4.350 0.035 0.000 0.199 11 E C 1.577 178.191 176.600 0.023 0.000 1.005 11 E CA 1.286 57.701 56.400 0.024 0.000 0.810 11 E CB 0.034 29.740 29.700 0.009 0.000 0.736 11 E HN 0.345 nan 8.360 nan 0.000 0.460 12 Q N 0.413 120.220 119.800 0.012 0.000 2.181 12 Q HA -0.109 4.251 4.340 0.035 0.000 0.205 12 Q C 1.864 177.884 176.000 0.033 0.000 0.980 12 Q CA 1.329 57.137 55.803 0.008 0.000 0.862 12 Q CB -0.090 28.646 28.738 -0.002 0.000 0.905 12 Q HN 0.411 nan 8.270 nan 0.000 0.429 13 L N -0.598 120.650 121.223 0.042 0.000 2.554 13 L HA 0.099 4.459 4.340 0.035 0.000 0.226 13 L C 1.388 178.306 176.870 0.080 0.000 1.137 13 L CA 0.393 55.267 54.840 0.057 0.000 0.863 13 L CB 0.012 42.101 42.059 0.050 0.000 0.985 13 L HN 0.057 nan 8.230 nan 0.000 0.451 14 R N -0.216 120.337 120.500 0.088 0.000 2.509 14 R HA 0.152 4.513 4.340 0.035 0.000 0.300 14 R C 0.282 176.679 176.300 0.161 0.000 0.985 14 R CA -0.119 56.061 56.100 0.133 0.000 1.092 14 R CB 0.538 30.913 30.300 0.125 0.000 1.237 14 R HN 0.054 nan 8.270 nan 0.000 0.546 15 K N 1.465 121.940 120.400 0.125 0.000 2.182 15 K HA 0.386 4.727 4.320 0.035 0.000 0.262 15 K C -1.000 175.705 176.600 0.175 0.000 0.957 15 K CA -0.377 55.986 56.287 0.126 0.000 0.842 15 K CB 0.980 33.523 32.500 0.072 0.000 1.099 15 K HN -0.052 nan 8.250 nan 0.000 0.438 16 L N 5.208 126.537 121.223 0.176 0.000 2.341 16 L HA 0.433 4.794 4.340 0.035 0.000 0.278 16 L C -0.570 176.451 176.870 0.253 0.000 1.005 16 L CA -1.139 53.803 54.840 0.170 0.000 0.818 16 L CB 1.270 43.338 42.059 0.016 0.000 1.259 16 L HN 0.641 nan 8.230 nan 0.000 0.418 17 F N 5.478 125.536 119.950 0.181 0.000 2.420 17 F HA 0.474 5.020 4.527 0.031 0.000 0.352 17 F C -0.416 175.310 175.800 -0.124 0.000 1.108 17 F CA -0.523 57.505 58.000 0.046 0.000 1.162 17 F CB 0.581 39.701 39.000 0.200 0.000 1.118 17 F HN 0.148 nan 8.300 nan 0.000 0.510 18 I N 6.895 126.905 120.570 -0.932 0.000 2.359 18 I HA 0.342 4.533 4.170 0.035 0.000 0.284 18 I C 0.586 176.137 176.117 -0.943 0.000 1.018 18 I CA -0.425 60.434 61.300 -0.736 0.000 1.173 18 I CB 0.330 38.070 38.000 -0.433 0.000 1.326 18 I HN 0.771 nan 8.210 nan 0.000 0.462 19 G N 2.902 111.167 108.800 -0.893 0.000 2.488 19 G HA2 0.531 4.512 3.960 0.035 0.000 0.318 19 G HA3 0.531 4.512 3.960 0.035 0.000 0.318 19 G C 0.676 175.492 174.900 -0.140 0.000 1.188 19 G CA -0.140 44.670 45.100 -0.484 0.000 0.944 19 G HN 0.998 nan 8.290 nan 0.000 0.495 20 G N -1.279 107.511 108.800 -0.016 0.000 2.147 20 G HA2 -0.226 3.755 3.960 0.035 0.000 0.244 20 G HA3 -0.226 3.755 3.960 0.035 0.000 0.244 20 G C 0.402 175.316 174.900 0.023 0.000 1.005 20 G CA 0.264 45.378 45.100 0.022 0.000 0.713 20 G HN 0.642 nan 8.290 nan 0.000 0.515 21 L N 0.862 122.107 121.223 0.037 0.000 2.461 21 L HA 0.375 4.736 4.340 0.035 0.000 0.272 21 L C 1.522 178.449 176.870 0.096 0.000 1.197 21 L CA 0.246 55.114 54.840 0.046 0.000 0.836 21 L CB 0.987 43.066 42.059 0.033 0.000 1.105 21 L HN 0.318 nan 8.230 nan 0.000 0.477 22 S N 1.138 116.869 115.700 0.051 0.000 2.560 22 S HA 0.049 4.540 4.470 0.035 0.000 0.284 22 S C 1.100 175.824 174.600 0.207 0.000 1.327 22 S CA -0.457 57.770 58.200 0.045 0.000 1.055 22 S CB 0.276 63.483 63.200 0.012 0.000 0.868 22 S HN 0.389 nan 8.310 nan 0.000 0.506 23 F N 2.311 122.253 119.950 -0.014 0.000 2.408 23 F HA 0.021 4.569 4.527 0.034 0.000 0.300 23 F C 2.295 178.084 175.800 -0.019 0.000 1.090 23 F CA 1.052 59.042 58.000 -0.016 0.000 1.427 23 F CB -0.967 38.029 39.000 -0.007 0.000 1.070 23 F HN 0.851 nan 8.300 nan 0.000 0.549 24 E N -0.021 120.272 120.200 0.155 0.000 2.285 24 E HA -0.082 4.289 4.350 0.035 0.000 0.194 24 E C 0.282 176.913 176.600 0.052 0.000 0.997 24 E CA 0.425 56.872 56.400 0.079 0.000 0.845 24 E CB -0.023 29.705 29.700 0.046 0.000 0.782 24 E HN 0.124 nan 8.360 nan 0.000 0.491 25 T N 1.822 116.408 114.554 0.053 0.000 2.916 25 T HA 0.097 4.468 4.350 0.035 0.000 0.303 25 T C 0.154 174.862 174.700 0.013 0.000 1.025 25 T CA 0.499 62.617 62.100 0.030 0.000 1.142 25 T CB 1.150 70.034 68.868 0.025 0.000 0.947 25 T HN 0.304 nan 8.240 nan 0.000 0.544 26 T N -0.358 114.203 114.554 0.011 0.000 2.940 26 T HA 0.380 4.751 4.350 0.035 0.000 0.288 26 T C 0.699 175.401 174.700 0.003 0.000 1.045 26 T CA -0.978 61.122 62.100 -0.001 0.000 1.018 26 T CB 1.333 70.203 68.868 0.004 0.000 1.151 26 T HN 0.265 nan 8.240 nan 0.000 0.529 27 D N 0.510 120.906 120.400 -0.007 0.000 2.133 27 D HA -0.095 4.566 4.640 0.035 0.000 0.195 27 D C 1.803 178.115 176.300 0.020 0.000 0.997 27 D CA 1.548 55.548 54.000 0.000 0.000 0.840 27 D CB -0.118 40.678 40.800 -0.006 0.000 0.947 27 D HN 0.703 nan 8.370 nan 0.000 0.452 28 E N 0.017 120.227 120.200 0.017 0.000 2.072 28 E HA -0.093 4.277 4.350 0.035 0.000 0.190 28 E C 2.216 178.839 176.600 0.039 0.000 0.982 28 E CA 1.290 57.704 56.400 0.024 0.000 0.803 28 E CB -0.275 29.434 29.700 0.015 0.000 0.755 28 E HN 0.301 nan 8.360 nan 0.000 0.453 29 S N 0.317 116.041 115.700 0.041 0.000 2.406 29 S HA -0.086 4.405 4.470 0.035 0.000 0.228 29 S C 1.966 176.624 174.600 0.096 0.000 1.020 29 S CA 0.618 58.851 58.200 0.055 0.000 0.965 29 S CB -0.331 62.892 63.200 0.039 0.000 0.798 29 S HN 0.177 nan 8.310 nan 0.000 0.488 30 L N 2.296 123.582 121.223 0.104 0.000 2.017 30 L HA 0.103 4.464 4.340 0.035 0.000 0.208 30 L C 2.762 179.788 176.870 0.261 0.000 1.073 30 L CA 1.948 56.904 54.840 0.193 0.000 0.745 30 L CB -0.836 41.303 42.059 0.134 0.000 0.894 30 L HN 0.388 nan 8.230 nan 0.000 0.432 31 R N -1.108 119.480 120.500 0.147 0.000 2.073 31 R HA -0.144 4.217 4.340 0.035 0.000 0.234 31 R C 2.201 178.565 176.300 0.106 0.000 1.134 31 R CA 1.755 57.925 56.100 0.116 0.000 0.952 31 R CB -0.356 29.974 30.300 0.051 0.000 0.850 31 R HN 0.406 nan 8.270 nan 0.000 0.433 32 S N 0.210 115.957 115.700 0.079 0.000 2.370 32 S HA -0.209 4.282 4.470 0.035 0.000 0.226 32 S C 1.717 176.331 174.600 0.024 0.000 1.033 32 S CA 1.334 59.557 58.200 0.038 0.000 1.011 32 S CB -0.570 62.649 63.200 0.033 0.000 0.852 32 S HN 0.507 nan 8.310 nan 0.000 0.457 33 H N 0.044 119.108 119.070 -0.011 0.000 2.270 33 H HA -0.059 4.518 4.556 0.035 0.000 0.299 33 H C 1.717 177.007 175.328 -0.064 0.000 1.077 33 H CA 1.762 57.763 56.048 -0.079 0.000 1.294 33 H CB -0.380 29.287 29.762 -0.159 0.000 1.371 33 H HN 0.422 nan 8.280 nan 0.000 0.491 34 F N 1.489 121.573 119.950 0.223 0.000 2.502 34 F HA -0.014 4.534 4.527 0.034 0.000 0.298 34 F C 2.501 178.440 175.800 0.232 0.000 1.111 34 F CA 0.626 58.817 58.000 0.319 0.000 1.445 34 F CB -0.132 39.002 39.000 0.224 0.000 1.081 34 F HN 0.267 nan 8.300 nan 0.000 0.558 35 E N -0.115 120.174 120.200 0.149 0.000 2.409 35 E HA -0.210 4.161 4.350 0.035 0.000 0.198 35 E C 1.854 178.405 176.600 -0.080 0.000 1.024 35 E CA 0.443 56.890 56.400 0.079 0.000 0.861 35 E CB -0.188 29.520 29.700 0.013 0.000 0.788 35 E HN 0.584 nan 8.360 nan 0.000 0.521 36 Q N -0.715 118.855 119.800 -0.383 0.000 2.226 36 Q HA -0.136 4.225 4.340 0.035 0.000 0.204 36 Q C 1.027 176.483 176.000 -0.906 0.000 0.975 36 Q CA 0.834 56.124 55.803 -0.855 0.000 0.866 36 Q CB 0.113 27.866 28.738 -1.643 0.000 0.915 36 Q HN 0.464 nan 8.270 nan 0.000 0.440 37 W N -0.053 121.326 121.300 0.132 0.000 3.123 37 W HA 0.458 5.134 4.660 0.027 0.000 0.383 37 W C 0.379 176.936 176.519 0.064 0.000 1.102 37 W CA 0.465 57.860 57.345 0.084 0.000 1.865 37 W CB 0.971 30.472 29.460 0.069 0.000 1.111 37 W HN 0.052 nan 8.180 nan 0.000 0.621 38 G N -0.061 108.920 108.800 0.302 0.000 2.336 38 G HA2 0.069 4.050 3.960 0.035 0.000 0.300 38 G HA3 0.069 4.050 3.960 0.035 0.000 0.300 38 G C -1.055 174.068 174.900 0.372 0.000 1.375 38 G CA -0.979 44.312 45.100 0.318 0.000 0.885 38 G HN -0.286 nan 8.290 nan 0.000 0.599 39 T N 1.334 116.052 114.554 0.273 0.000 2.799 39 T HA 0.420 4.791 4.350 0.035 0.000 0.296 39 T C 0.570 175.365 174.700 0.158 0.000 0.947 39 T CA 0.261 62.464 62.100 0.171 0.000 1.141 39 T CB 0.277 69.214 68.868 0.114 0.000 0.891 39 T HN 0.411 nan 8.240 nan 0.000 0.533 40 L N 4.199 125.441 121.223 0.031 0.000 2.257 40 L HA 0.262 4.623 4.340 0.035 0.000 0.290 40 L C 1.912 178.761 176.870 -0.034 0.000 1.044 40 L CA -0.563 54.221 54.840 -0.094 0.000 0.810 40 L CB 1.232 43.194 42.059 -0.160 0.000 1.193 40 L HN 0.831 nan 8.230 nan 0.000 0.425 41 T N -2.035 112.505 114.554 -0.023 0.000 3.067 41 T HA 0.049 4.420 4.350 0.035 0.000 0.261 41 T C 0.298 174.989 174.700 -0.016 0.000 1.110 41 T CA 0.246 62.344 62.100 -0.004 0.000 1.113 41 T CB 0.151 69.028 68.868 0.015 0.000 0.917 41 T HN 0.486 nan 8.240 nan 0.000 0.499 42 D N -1.172 119.205 120.400 -0.038 0.000 2.654 42 D HA 0.510 5.171 4.640 0.035 0.000 0.231 42 D C -2.011 174.264 176.300 -0.042 0.000 1.239 42 D CA -0.583 53.401 54.000 -0.027 0.000 0.790 42 D CB 2.127 42.919 40.800 -0.013 0.000 1.480 42 D HN 0.190 nan 8.370 nan 0.000 0.442 43 C N 3.173 122.462 119.300 -0.017 0.000 2.924 43 C HA 0.686 5.167 4.460 0.035 0.000 0.400 43 C C -1.893 173.098 174.990 0.002 0.000 1.032 43 C CA -0.187 58.822 59.018 -0.014 0.000 1.236 43 C CB -0.189 27.542 27.740 -0.015 0.000 1.660 43 C HN 0.393 nan 8.230 nan 0.000 0.510 44 V N 6.223 126.146 119.914 0.014 0.000 2.686 44 V HA 0.555 4.695 4.120 0.035 0.000 0.306 44 V C -0.266 175.792 176.094 -0.059 0.000 1.065 44 V CA -0.589 61.712 62.300 0.002 0.000 0.894 44 V CB 1.987 33.840 31.823 0.050 0.000 1.004 44 V HN 0.676 nan 8.190 nan 0.000 0.424 45 V N 5.342 125.201 119.914 -0.092 0.000 2.407 45 V HA 0.391 4.532 4.120 0.035 0.000 0.278 45 V C 0.314 176.273 176.094 -0.225 0.000 1.037 45 V CA -0.520 61.679 62.300 -0.168 0.000 0.900 45 V CB 1.563 33.316 31.823 -0.118 0.000 0.983 45 V HN 0.739 nan 8.190 nan 0.000 0.459 46 M N 5.900 125.251 119.600 -0.415 0.000 2.188 46 M HA 0.410 4.911 4.480 0.035 0.000 0.354 46 M C 0.047 176.150 176.300 -0.329 0.000 1.342 46 M CA 0.563 55.592 55.300 -0.450 0.000 1.117 46 M CB 0.213 32.232 32.600 -0.969 0.000 1.670 46 M HN 0.579 nan 8.290 nan 0.000 0.466 47 R N 0.900 121.278 120.500 -0.202 0.000 2.807 47 R HA 0.347 4.707 4.340 0.035 0.000 0.276 47 R C -0.989 175.245 176.300 -0.111 0.000 0.979 47 R CA -0.974 55.032 56.100 -0.157 0.000 0.928 47 R CB 1.679 31.909 30.300 -0.118 0.000 1.191 47 R HN 0.566 nan 8.270 nan 0.000 0.471 48 D N 2.346 122.684 120.400 -0.104 0.000 2.455 48 D HA 0.002 4.663 4.640 0.035 0.000 0.241 48 D C -1.179 175.092 176.300 -0.049 0.000 1.138 48 D CA -1.203 52.758 54.000 -0.065 0.000 0.877 48 D CB 1.013 41.773 40.800 -0.068 0.000 1.187 48 D HN 0.174 nan 8.370 nan 0.000 0.451 49 P HA -0.126 nan 4.420 nan 0.000 0.222 49 P C 0.234 177.521 177.300 -0.022 0.000 1.147 49 P CA 0.974 64.060 63.100 -0.023 0.000 0.790 49 P CB 0.399 32.092 31.700 -0.013 0.000 0.780 50 N N -0.714 117.973 118.700 -0.022 0.000 2.508 50 N HA -0.032 4.729 4.740 0.035 0.000 0.186 50 N C 1.820 177.316 175.510 -0.022 0.000 1.034 50 N CA 1.863 54.902 53.050 -0.018 0.000 0.885 50 N CB -0.957 37.523 38.487 -0.013 0.000 1.135 50 N HN 0.232 nan 8.380 nan 0.000 0.435 51 T N -1.248 113.289 114.554 -0.029 0.000 3.067 51 T HA 0.147 4.518 4.350 0.035 0.000 0.257 51 T C 0.607 175.283 174.700 -0.040 0.000 1.105 51 T CA 0.273 62.355 62.100 -0.031 0.000 1.104 51 T CB 0.227 69.074 68.868 -0.035 0.000 0.925 51 T HN -0.063 nan 8.240 nan 0.000 0.498 52 K N 0.101 120.471 120.400 -0.049 0.000 3.426 52 K HA -0.184 4.157 4.320 0.035 0.000 0.315 52 K C 0.351 176.903 176.600 -0.081 0.000 1.293 52 K CA 0.734 56.986 56.287 -0.058 0.000 0.955 52 K CB -1.762 30.713 32.500 -0.041 0.000 1.238 52 K HN 0.690 nan 8.250 nan 0.000 0.441 53 R N 1.915 122.355 120.500 -0.099 0.000 2.491 53 R HA 0.180 4.541 4.340 0.035 0.000 0.283 53 R C 0.236 176.391 176.300 -0.243 0.000 1.072 53 R CA 0.329 56.338 56.100 -0.152 0.000 1.048 53 R CB 0.794 31.002 30.300 -0.153 0.000 0.983 53 R HN 0.158 nan 8.270 nan 0.000 0.450 54 S N 2.326 117.840 115.700 -0.310 0.000 2.563 54 S HA 0.005 4.496 4.470 0.035 0.000 0.284 54 S C 0.810 175.102 174.600 -0.514 0.000 1.331 54 S CA 0.036 58.023 58.200 -0.356 0.000 1.047 54 S CB 0.642 63.680 63.200 -0.270 0.000 0.859 54 S HN 0.756 nan 8.310 nan 0.000 0.514 55 R N 2.217 122.520 120.500 -0.328 0.000 2.317 55 R HA 0.224 4.585 4.340 0.035 0.000 0.208 55 R C 1.591 177.904 176.300 0.022 0.000 0.914 55 R CA 0.562 56.556 56.100 -0.177 0.000 1.060 55 R CB -0.045 30.216 30.300 -0.066 0.000 1.015 55 R HN 0.996 nan 8.270 nan 0.000 0.498 56 G N 1.064 109.849 108.800 -0.025 0.000 2.159 56 G HA2 -0.299 3.682 3.960 0.035 0.000 0.256 56 G HA3 -0.299 3.682 3.960 0.035 0.000 0.256 56 G C -0.070 174.956 174.900 0.210 0.000 0.977 56 G CA 0.570 45.822 45.100 0.253 0.000 0.652 56 G HN 0.396 nan 8.290 nan 0.000 0.531 57 F N -1.923 117.955 119.950 -0.119 0.000 2.685 57 F HA 0.880 5.426 4.527 0.033 0.000 0.315 57 F C 0.224 175.809 175.800 -0.360 0.000 1.126 57 F CA -0.687 57.127 58.000 -0.310 0.000 0.950 57 F CB 1.016 39.824 39.000 -0.320 0.000 1.360 57 F HN 0.822 nan 8.300 nan 0.000 0.469 58 G N 0.010 108.462 108.800 -0.580 0.000 2.634 58 G HA2 0.654 4.634 3.960 0.035 0.000 0.309 58 G HA3 0.654 4.634 3.960 0.035 0.000 0.309 58 G C -2.550 171.828 174.900 -0.870 0.000 1.299 58 G CA -0.950 43.773 45.100 -0.628 0.000 0.798 58 G HN 0.640 nan 8.290 nan 0.000 0.490 59 F N -0.458 119.439 119.950 -0.088 0.000 2.591 59 F HA 0.642 5.188 4.527 0.032 0.000 0.309 59 F C 0.095 175.820 175.800 -0.125 0.000 1.098 59 F CA -0.883 57.080 58.000 -0.062 0.000 0.937 59 F CB 2.482 41.498 39.000 0.027 0.000 1.250 59 F HN 0.499 nan 8.300 nan 0.000 0.447 60 V N -1.115 118.796 119.914 -0.006 0.000 2.823 60 V HA 0.899 5.040 4.120 0.035 0.000 0.312 60 V C -0.801 175.224 176.094 -0.115 0.000 1.072 60 V CA -0.517 61.700 62.300 -0.139 0.000 0.937 60 V CB 1.719 33.329 31.823 -0.355 0.000 1.013 60 V HN 0.742 nan 8.190 nan 0.000 0.430 61 T N 4.267 118.737 114.554 -0.140 0.000 2.809 61 T HA 0.631 5.002 4.350 0.035 0.000 0.284 61 T C -0.960 173.677 174.700 -0.105 0.000 0.992 61 T CA -0.033 62.032 62.100 -0.058 0.000 0.957 61 T CB 0.756 69.621 68.868 -0.005 0.000 0.942 61 T HN 0.638 nan 8.240 nan 0.000 0.439 62 Y N 0.814 121.147 120.300 0.055 0.000 2.374 62 Y HA 0.500 5.074 4.550 0.039 0.000 0.322 62 Y C 1.570 177.502 175.900 0.053 0.000 1.275 62 Y CA -0.836 57.304 58.100 0.067 0.000 1.307 62 Y CB 0.745 39.256 38.460 0.085 0.000 1.282 62 Y HN 0.739 nan 8.280 nan 0.000 0.509 63 A N 0.445 123.415 122.820 0.251 0.000 2.015 63 A HA 0.045 4.386 4.320 0.035 0.000 0.219 63 A C 0.816 178.476 177.584 0.126 0.000 1.163 63 A CA 1.689 53.813 52.037 0.145 0.000 0.646 63 A CB -0.708 18.362 19.000 0.117 0.000 0.806 63 A HN 0.714 nan 8.150 nan 0.000 0.448 64 T N -6.288 108.352 114.554 0.143 0.000 2.864 64 T HA 0.443 4.813 4.350 0.035 0.000 0.299 64 T C 0.595 175.340 174.700 0.075 0.000 1.166 64 T CA 0.037 62.190 62.100 0.088 0.000 1.007 64 T CB 1.326 70.229 68.868 0.058 0.000 1.219 64 T HN 0.017 nan 8.240 nan 0.000 0.506 65 V N 1.086 121.033 119.914 0.055 0.000 2.427 65 V HA -0.090 4.051 4.120 0.035 0.000 0.248 65 V C 2.735 178.833 176.094 0.006 0.000 1.051 65 V CA 2.009 64.334 62.300 0.042 0.000 1.048 65 V CB -0.908 30.942 31.823 0.046 0.000 0.666 65 V HN 0.985 nan 8.190 nan 0.000 0.456 66 E N -0.111 120.090 120.200 0.001 0.000 2.118 66 E HA -0.266 4.105 4.350 0.035 0.000 0.195 66 E C 2.229 178.792 176.600 -0.061 0.000 0.992 66 E CA 1.556 57.945 56.400 -0.018 0.000 0.804 66 E CB -0.071 29.626 29.700 -0.004 0.000 0.741 66 E HN 0.705 nan 8.360 nan 0.000 0.458 67 E N -0.045 120.090 120.200 -0.108 0.000 2.107 67 E HA -0.134 4.236 4.350 0.035 0.000 0.191 67 E C 2.181 178.442 176.600 -0.565 0.000 0.982 67 E CA 0.887 57.106 56.400 -0.303 0.000 0.809 67 E CB 0.127 29.652 29.700 -0.290 0.000 0.756 67 E HN 0.067 nan 8.360 nan 0.000 0.459 68 V N 2.152 121.855 119.914 -0.351 0.000 2.287 68 V HA -0.283 3.857 4.120 0.035 0.000 0.248 68 V C 1.678 177.707 176.094 -0.107 0.000 1.053 68 V CA 2.070 64.262 62.300 -0.181 0.000 1.027 68 V CB -0.507 31.336 31.823 0.033 0.000 0.646 68 V HN 0.206 nan 8.190 nan 0.000 0.447 69 D N 0.472 120.829 120.400 -0.071 0.000 2.123 69 D HA -0.143 4.518 4.640 0.035 0.000 0.196 69 D C 2.232 178.503 176.300 -0.048 0.000 0.992 69 D CA 1.751 55.728 54.000 -0.039 0.000 0.833 69 D CB -0.446 40.338 40.800 -0.026 0.000 0.954 69 D HN 0.452 nan 8.370 nan 0.000 0.455 70 A N 0.979 123.767 122.820 -0.054 0.000 1.902 70 A HA -0.050 4.291 4.320 0.035 0.000 0.217 70 A C 2.319 179.861 177.584 -0.070 0.000 1.181 70 A CA 2.325 54.367 52.037 0.009 0.000 0.623 70 A CB -0.780 18.280 19.000 0.100 0.000 0.818 70 A HN 0.240 nan 8.150 nan 0.000 0.443 71 A N -0.947 121.821 122.820 -0.086 0.000 1.902 71 A HA -0.121 4.220 4.320 0.035 0.000 0.217 71 A C 2.162 179.737 177.584 -0.014 0.000 1.181 71 A CA 2.005 53.984 52.037 -0.096 0.000 0.623 71 A CB -0.473 18.616 19.000 0.149 0.000 0.818 71 A HN 0.418 nan 8.150 nan 0.000 0.443 72 M N 0.251 119.853 119.600 0.003 0.000 2.175 72 M HA -0.083 4.418 4.480 0.035 0.000 0.264 72 M C 1.374 177.652 176.300 -0.037 0.000 1.063 72 M CA 1.100 56.417 55.300 0.028 0.000 1.119 72 M CB -1.582 31.027 32.600 0.015 0.000 1.377 72 M HN 0.377 nan 8.290 nan 0.000 0.415 73 N N 0.683 119.337 118.700 -0.076 0.000 2.453 73 N HA -0.012 4.749 4.740 0.035 0.000 0.183 73 N C 1.309 176.723 175.510 -0.161 0.000 1.041 73 N CA 1.113 54.110 53.050 -0.089 0.000 0.900 73 N CB -0.151 38.305 38.487 -0.051 0.000 0.961 73 N HN 0.331 nan 8.380 nan 0.000 0.443 74 A N 0.415 123.047 122.820 -0.313 0.000 2.307 74 A HA 0.153 4.494 4.320 0.035 0.000 0.218 74 A C 0.773 177.896 177.584 -0.769 0.000 1.228 74 A CA -0.202 51.518 52.037 -0.528 0.000 0.857 74 A CB -0.013 18.358 19.000 -1.049 0.000 0.897 74 A HN 0.091 nan 8.150 nan 0.000 0.495 75 R N 0.857 121.064 120.500 -0.489 0.000 2.694 75 R HA 0.361 4.722 4.340 0.035 0.000 0.268 75 R C -2.442 173.706 176.300 -0.252 0.000 1.061 75 R CA -1.022 54.844 56.100 -0.390 0.000 1.133 75 R CB -0.277 29.989 30.300 -0.057 0.000 1.020 75 R HN 0.156 nan 8.270 nan 0.000 0.475 76 P HA 0.094 nan 4.420 nan 0.000 0.275 76 P C -1.053 176.100 177.300 -0.245 0.000 1.227 76 P CA 0.018 63.039 63.100 -0.132 0.000 0.781 76 P CB 0.702 32.376 31.700 -0.042 0.000 0.906 77 H N 1.731 120.801 119.070 0.000 0.000 2.467 77 H HA 0.289 4.864 4.556 0.033 0.000 0.326 77 H C -0.089 175.206 175.328 -0.056 0.000 1.094 77 H CA -0.300 55.746 56.048 -0.003 0.000 1.253 77 H CB 1.654 31.442 29.762 0.042 0.000 1.439 77 H HN 0.325 nan 8.280 nan 0.000 0.479 78 K N 3.481 123.900 120.400 0.032 0.000 2.425 78 K HA 0.359 4.700 4.320 0.035 0.000 0.259 78 K C -1.357 175.138 176.600 -0.176 0.000 0.978 78 K CA -0.571 55.693 56.287 -0.039 0.000 0.883 78 K CB 0.704 33.206 32.500 0.004 0.000 1.110 78 K HN 0.256 nan 8.250 nan 0.000 0.436 79 V N 4.380 124.159 119.914 -0.225 0.000 2.384 79 V HA 0.152 4.293 4.120 0.035 0.000 0.287 79 V C -0.270 175.757 176.094 -0.112 0.000 1.020 79 V CA -0.707 61.411 62.300 -0.303 0.000 0.850 79 V CB 1.471 33.093 31.823 -0.335 0.000 0.987 79 V HN 0.965 nan 8.190 nan 0.000 0.436 80 D N 4.346 124.706 120.400 -0.067 0.000 2.701 80 D HA -0.214 4.447 4.640 0.035 0.000 0.235 80 D C 1.319 177.606 176.300 -0.022 0.000 1.155 80 D CA 1.583 55.570 54.000 -0.023 0.000 0.649 80 D CB -0.968 39.827 40.800 -0.009 0.000 1.050 80 D HN 1.432 nan 8.370 nan 0.000 0.425 81 G N -0.259 108.527 108.800 -0.024 0.000 2.179 81 G HA2 -0.367 3.614 3.960 0.035 0.000 0.260 81 G HA3 -0.367 3.614 3.960 0.035 0.000 0.260 81 G C 0.345 175.231 174.900 -0.023 0.000 0.977 81 G CA 0.504 45.594 45.100 -0.017 0.000 0.641 81 G HN 0.618 nan 8.290 nan 0.000 0.533 82 R N -0.065 120.416 120.500 -0.032 0.000 2.534 82 R HA 0.582 4.943 4.340 0.035 0.000 0.301 82 R C -0.083 176.203 176.300 -0.023 0.000 0.961 82 R CA -0.681 55.402 56.100 -0.029 0.000 0.871 82 R CB 1.739 32.019 30.300 -0.033 0.000 1.170 82 R HN 0.062 nan 8.270 nan 0.000 0.446 83 V N 5.880 125.789 119.914 -0.008 0.000 2.479 83 V HA 0.100 4.240 4.120 0.035 0.000 0.281 83 V C 0.696 176.804 176.094 0.023 0.000 1.031 83 V CA -0.162 62.144 62.300 0.011 0.000 1.038 83 V CB 0.798 32.630 31.823 0.016 0.000 0.981 83 V HN 0.580 nan 8.190 nan 0.000 0.478 84 V N 2.343 122.286 119.914 0.047 0.000 3.406 84 V HA 0.661 4.801 4.120 0.035 0.000 0.305 84 V C -0.039 176.102 176.094 0.077 0.000 1.136 84 V CA -0.735 61.594 62.300 0.048 0.000 1.011 84 V CB 1.821 33.675 31.823 0.052 0.000 1.221 84 V HN 0.851 nan 8.190 nan 0.000 0.454 85 E N 1.427 121.649 120.200 0.038 0.000 2.518 85 E HA 0.472 4.843 4.350 0.035 0.000 0.240 85 E C -2.890 173.743 176.600 0.054 0.000 0.996 85 E CA -2.008 54.436 56.400 0.073 0.000 0.768 85 E CB 1.920 31.666 29.700 0.075 0.000 1.329 85 E HN 0.634 nan 8.360 nan 0.000 0.408 86 P HA 0.217 nan 4.420 nan 0.000 0.280 86 P C -1.282 176.150 177.300 0.220 0.000 1.244 86 P CA -0.220 62.934 63.100 0.090 0.000 0.784 86 P CB 0.826 32.587 31.700 0.101 0.000 0.913 87 K N 2.153 122.713 120.400 0.267 0.000 2.527 87 K HA 0.408 4.749 4.320 0.035 0.000 0.260 87 K C -0.409 176.347 176.600 0.261 0.000 0.937 87 K CA -0.885 55.582 56.287 0.300 0.000 0.826 87 K CB 2.531 35.171 32.500 0.233 0.000 1.359 87 K HN 0.281 nan 8.250 nan 0.000 0.434 88 R N 0.959 121.584 120.500 0.208 0.000 2.590 88 R HA 0.257 4.618 4.340 0.035 0.000 0.274 88 R C 0.141 176.529 176.300 0.147 0.000 1.061 88 R CA -0.340 55.860 56.100 0.166 0.000 1.081 88 R CB 0.484 30.861 30.300 0.127 0.000 0.984 88 R HN 0.677 nan 8.270 nan 0.000 0.448 89 A N 2.699 125.608 122.820 0.148 0.000 2.555 89 A HA 0.140 4.481 4.320 0.035 0.000 0.233 89 A C 0.861 178.469 177.584 0.039 0.000 1.060 89 A CA -0.412 51.685 52.037 0.101 0.000 0.759 89 A CB 0.060 19.096 19.000 0.061 0.000 0.995 89 A HN 0.638 nan 8.150 nan 0.000 0.506 90 V N 0.244 120.156 119.914 -0.004 0.000 3.698 90 V HA 0.800 4.941 4.120 0.035 0.000 0.280 90 V C 0.288 176.371 176.094 -0.018 0.000 0.995 90 V CA 0.085 62.371 62.300 -0.023 0.000 1.000 90 V CB 0.922 32.708 31.823 -0.062 0.000 1.248 90 V HN 1.705 nan 8.190 nan 0.000 0.429 91 S N -0.726 114.961 115.700 -0.022 0.000 2.550 91 S HA 0.440 4.931 4.470 0.035 0.000 0.274 91 S C -0.701 173.886 174.600 -0.021 0.000 1.110 91 S CA -0.844 57.345 58.200 -0.018 0.000 1.013 91 S CB 0.800 63.995 63.200 -0.007 0.000 1.152 91 S HN 1.095 nan 8.310 nan 0.000 0.450 100 A N 0.094 122.927 122.820 0.022 0.000 1.985 100 A HA -0.142 4.198 4.320 0.035 0.000 0.223 100 A C 1.127 178.758 177.584 0.078 0.000 1.189 100 A CA 1.871 53.926 52.037 0.031 0.000 0.658 100 A CB -0.608 18.407 19.000 0.025 0.000 0.820 100 A HN 0.571 nan 8.150 nan 0.000 0.464 101 H N -1.553 117.503 119.070 -0.023 0.000 2.524 101 H HA 0.540 5.116 4.556 0.034 0.000 0.353 101 H C 0.524 175.836 175.328 -0.027 0.000 1.136 101 H CA -0.627 55.405 56.048 -0.026 0.000 1.193 101 H CB 1.340 31.092 29.762 -0.017 0.000 1.558 101 H HN 0.151 nan 8.280 nan 0.000 0.515 102 L N 1.682 122.769 121.223 -0.227 0.000 1.984 102 L HA -0.002 4.359 4.340 0.035 0.000 0.207 102 L C 0.715 177.578 176.870 -0.013 0.000 1.111 102 L CA 0.813 55.570 54.840 -0.138 0.000 0.770 102 L CB -0.445 41.474 42.059 -0.232 0.000 0.900 102 L HN 0.570 nan 8.230 nan 0.000 0.441 103 T N 2.648 117.141 114.554 -0.101 0.000 2.775 103 T HA 0.339 4.710 4.350 0.035 0.000 0.281 103 T C -0.176 174.664 174.700 0.233 0.000 0.908 103 T CA -0.135 61.971 62.100 0.009 0.000 1.123 103 T CB -0.002 68.768 68.868 -0.163 0.000 0.879 103 T HN 0.214 nan 8.240 nan 0.000 0.547 104 V N 0.979 121.024 119.914 0.218 0.000 3.141 104 V HA 0.646 4.786 4.120 0.035 0.000 0.312 104 V C 0.072 176.275 176.094 0.182 0.000 1.157 104 V CA -1.167 61.244 62.300 0.184 0.000 1.041 104 V CB 2.465 34.371 31.823 0.138 0.000 1.071 104 V HN 0.564 nan 8.190 nan 0.000 0.441 105 K N 0.168 120.663 120.400 0.158 0.000 2.374 105 K HA 0.372 4.713 4.320 0.035 0.000 0.202 105 K C 0.089 176.830 176.600 0.235 0.000 1.040 105 K CA -0.139 56.265 56.287 0.195 0.000 1.085 105 K CB 0.713 33.315 32.500 0.170 0.000 0.873 105 K HN 0.664 nan 8.250 nan 0.000 0.539 106 K N 2.069 122.576 120.400 0.177 0.000 2.375 106 K HA 0.415 4.756 4.320 0.035 0.000 0.249 106 K C -1.116 175.598 176.600 0.190 0.000 0.942 106 K CA -0.696 55.697 56.287 0.176 0.000 0.806 106 K CB 1.463 34.037 32.500 0.124 0.000 1.227 106 K HN 0.039 nan 8.250 nan 0.000 0.430 107 I N 0.036 120.713 120.570 0.178 0.000 2.785 107 I HA 0.529 4.720 4.170 0.035 0.000 0.302 107 I C -0.944 175.268 176.117 0.159 0.000 1.069 107 I CA -1.171 60.210 61.300 0.135 0.000 1.045 107 I CB 1.600 39.589 38.000 -0.018 0.000 1.236 107 I HN 0.552 nan 8.210 nan 0.000 0.429 108 F N 5.412 125.344 119.950 -0.030 0.000 2.394 108 F HA 0.702 5.249 4.527 0.033 0.000 0.340 108 F C -1.020 174.651 175.800 -0.215 0.000 1.105 108 F CA -0.488 57.357 58.000 -0.257 0.000 1.124 108 F CB 1.457 40.361 39.000 -0.160 0.000 1.145 108 F HN 0.251 nan 8.300 nan 0.000 0.505 109 V N 6.366 125.727 119.914 -0.921 0.000 2.376 109 V HA 0.657 4.798 4.120 0.035 0.000 0.287 109 V C 0.260 175.808 176.094 -0.910 0.000 1.015 109 V CA -0.427 61.494 62.300 -0.631 0.000 0.834 109 V CB 0.742 32.388 31.823 -0.295 0.000 1.001 109 V HN 1.062 nan 8.190 nan 0.000 0.428 110 G N 1.949 110.314 108.800 -0.725 0.000 2.568 110 G HA2 0.615 4.596 3.960 0.035 0.000 0.313 110 G HA3 0.615 4.596 3.960 0.035 0.000 0.313 110 G C 0.665 175.488 174.900 -0.127 0.000 1.227 110 G CA -0.258 44.580 45.100 -0.438 0.000 0.979 110 G HN 1.600 nan 8.290 nan 0.000 0.486 111 G N -0.864 107.891 108.800 -0.075 0.000 2.147 111 G HA2 -0.245 3.736 3.960 0.035 0.000 0.244 111 G HA3 -0.245 3.736 3.960 0.035 0.000 0.244 111 G C 0.989 175.754 174.900 -0.226 0.000 1.005 111 G CA 0.811 45.857 45.100 -0.089 0.000 0.713 111 G HN 1.602 nan 8.290 nan 0.000 0.515 112 I N -3.267 117.159 120.570 -0.240 0.000 3.603 112 I HA 0.394 4.585 4.170 0.035 0.000 0.297 112 I C 1.161 176.966 176.117 -0.520 0.000 1.269 112 I CA 0.675 61.764 61.300 -0.353 0.000 1.361 112 I CB -0.131 37.786 38.000 -0.138 0.000 1.063 112 I HN 0.264 nan 8.210 nan 0.000 0.448 113 K N 1.244 121.445 120.400 -0.332 0.000 1.462 113 K HA -0.238 4.103 4.320 0.035 0.000 0.669 113 K C 0.525 177.065 176.600 -0.100 0.000 1.902 113 K CA 1.434 57.593 56.287 -0.214 0.000 1.050 113 K CB -0.780 31.548 32.500 -0.288 0.000 1.861 113 K HN 0.272 nan 8.250 nan 0.000 0.563 114 E N 0.694 120.872 120.200 -0.036 0.000 2.318 114 E HA -0.090 4.281 4.350 0.035 0.000 0.193 114 E C 1.025 177.647 176.600 0.036 0.000 0.998 114 E CA 0.995 57.395 56.400 -0.000 0.000 0.859 114 E CB 0.030 29.737 29.700 0.011 0.000 0.812 114 E HN 0.487 nan 8.360 nan 0.000 0.492 115 D N 0.191 120.637 120.400 0.076 0.000 2.349 115 D HA -0.048 4.613 4.640 0.035 0.000 0.224 115 D C 0.302 176.711 176.300 0.182 0.000 1.029 115 D CA 0.239 54.313 54.000 0.123 0.000 0.879 115 D CB -0.108 40.769 40.800 0.129 0.000 0.906 115 D HN -0.210 nan 8.370 nan 0.000 0.528 116 T N 1.252 115.903 114.554 0.161 0.000 2.794 116 T HA 0.279 4.650 4.350 0.035 0.000 0.296 116 T C 0.090 174.901 174.700 0.185 0.000 0.949 116 T CA -0.322 61.931 62.100 0.255 0.000 1.101 116 T CB 1.651 70.604 68.868 0.143 0.000 0.905 116 T HN 0.074 nan 8.240 nan 0.000 0.516 117 E N 1.253 121.544 120.200 0.153 0.000 2.243 117 E HA 0.219 4.590 4.350 0.035 0.000 0.260 117 E C 1.172 177.678 176.600 -0.156 0.000 0.985 117 E CA -0.748 55.596 56.400 -0.093 0.000 0.858 117 E CB 1.196 30.819 29.700 -0.128 0.000 1.210 117 E HN 0.757 nan 8.360 nan 0.000 0.411 118 E N 1.138 121.306 120.200 -0.054 0.000 2.160 118 E HA -0.292 4.079 4.350 0.035 0.000 0.195 118 E C 1.693 178.284 176.600 -0.014 0.000 0.991 118 E CA 1.518 57.910 56.400 -0.013 0.000 0.810 118 E CB -0.049 29.659 29.700 0.014 0.000 0.742 118 E HN 0.706 nan 8.360 nan 0.000 0.466 119 H N -1.217 117.790 119.070 -0.105 0.000 2.457 119 H HA -0.096 4.481 4.556 0.035 0.000 0.294 119 H C 1.336 176.645 175.328 -0.031 0.000 1.064 119 H CA 1.635 57.631 56.048 -0.087 0.000 1.330 119 H CB -0.658 29.022 29.762 -0.137 0.000 1.395 119 H HN 0.454 nan 8.280 nan 0.000 0.541 120 H N 0.790 119.560 119.070 -0.499 0.000 2.299 120 H HA 0.014 4.590 4.556 0.034 0.000 0.302 120 H C 2.688 177.990 175.328 -0.043 0.000 1.078 120 H CA 1.289 57.168 56.048 -0.281 0.000 1.323 120 H CB 0.282 29.870 29.762 -0.289 0.000 1.381 120 H HN 0.150 nan 8.280 nan 0.000 0.498 121 L N 0.238 121.552 121.223 0.150 0.000 2.017 121 L HA -0.202 4.159 4.340 0.035 0.000 0.208 121 L C 2.708 179.772 176.870 0.323 0.000 1.073 121 L CA 1.417 56.429 54.840 0.287 0.000 0.745 121 L CB -0.374 41.844 42.059 0.265 0.000 0.894 121 L HN 0.228 nan 8.230 nan 0.000 0.432 122 R N 0.322 120.941 120.500 0.199 0.000 2.070 122 R HA -0.182 4.179 4.340 0.035 0.000 0.233 122 R C 1.967 178.375 176.300 0.180 0.000 1.137 122 R CA 1.980 58.190 56.100 0.183 0.000 0.945 122 R CB -0.206 30.164 30.300 0.117 0.000 0.845 122 R HN 0.271 nan 8.270 nan 0.000 0.430 123 D N -0.579 119.915 120.400 0.156 0.000 2.158 123 D HA -0.209 4.452 4.640 0.035 0.000 0.197 123 D C 1.502 177.887 176.300 0.141 0.000 0.995 123 D CA 1.217 55.301 54.000 0.140 0.000 0.846 123 D CB -0.262 40.629 40.800 0.152 0.000 0.941 123 D HN 0.322 nan 8.370 nan 0.000 0.456 124 Y N 0.077 120.374 120.300 -0.005 0.000 2.138 124 Y HA -0.096 4.474 4.550 0.033 0.000 0.286 124 Y C 1.967 177.849 175.900 -0.029 0.000 1.115 124 Y CA 1.199 59.230 58.100 -0.115 0.000 1.105 124 Y CB -0.595 37.657 38.460 -0.347 0.000 1.004 124 Y HN -0.195 nan 8.280 nan 0.000 0.494 125 F N 1.607 121.698 119.950 0.236 0.000 2.451 125 F HA -0.079 4.467 4.527 0.031 0.000 0.299 125 F C 2.360 178.365 175.800 0.342 0.000 1.101 125 F CA 1.288 59.471 58.000 0.306 0.000 1.436 125 F CB -0.762 38.479 39.000 0.402 0.000 1.074 125 F HN 0.382 nan 8.300 nan 0.000 0.553 126 E N 0.160 120.556 120.200 0.326 0.000 2.268 126 E HA -0.224 4.147 4.350 0.035 0.000 0.195 126 E C 1.395 178.082 176.600 0.145 0.000 0.995 126 E CA 1.038 57.586 56.400 0.246 0.000 0.836 126 E CB -0.622 29.167 29.700 0.149 0.000 0.763 126 E HN 0.514 nan 8.360 nan 0.000 0.491 127 Q N -0.632 119.183 119.800 0.024 0.000 2.482 127 Q HA -0.033 4.328 4.340 0.035 0.000 0.209 127 Q C 0.613 176.471 176.000 -0.237 0.000 0.961 127 Q CA 0.549 56.271 55.803 -0.134 0.000 0.945 127 Q CB 0.077 28.663 28.738 -0.254 0.000 1.012 127 Q HN 0.445 nan 8.270 nan 0.000 0.515 128 Y N -0.436 119.858 120.300 -0.009 0.000 2.503 128 Y HA 0.252 4.818 4.550 0.026 0.000 0.277 128 Y C 1.224 177.062 175.900 -0.102 0.000 1.102 128 Y CA 0.604 58.658 58.100 -0.076 0.000 1.261 128 Y CB 1.195 39.585 38.460 -0.118 0.000 1.096 128 Y HN 0.064 nan 8.280 nan 0.000 0.546 129 G N -0.485 108.424 108.800 0.181 0.000 2.313 129 G HA2 0.130 4.111 3.960 0.035 0.000 0.296 129 G HA3 0.130 4.111 3.960 0.035 0.000 0.296 129 G C -1.733 173.352 174.900 0.308 0.000 1.356 129 G CA -1.227 43.968 45.100 0.157 0.000 0.833 129 G HN -0.161 nan 8.290 nan 0.000 0.552 130 K N 0.398 120.940 120.400 0.237 0.000 2.383 130 K HA 0.433 4.774 4.320 0.035 0.000 0.286 130 K C 0.126 176.874 176.600 0.247 0.000 1.051 130 K CA -0.286 56.121 56.287 0.200 0.000 0.974 130 K CB 0.194 32.764 32.500 0.116 0.000 0.968 130 K HN 0.329 nan 8.250 nan 0.000 0.475 131 I N 4.569 125.221 120.570 0.135 0.000 2.395 131 I HA 0.013 4.204 4.170 0.035 0.000 0.289 131 I C 1.057 177.142 176.117 -0.053 0.000 1.023 131 I CA 0.073 61.332 61.300 -0.068 0.000 1.350 131 I CB 1.377 39.306 38.000 -0.117 0.000 1.409 131 I HN 0.805 nan 8.210 nan 0.000 0.507 132 E N 3.976 124.118 120.200 -0.097 0.000 2.206 132 E HA 0.167 4.538 4.350 0.035 0.000 0.195 132 E C -0.519 176.040 176.600 -0.069 0.000 0.935 132 E CA 0.565 56.934 56.400 -0.051 0.000 0.875 132 E CB 0.942 30.630 29.700 -0.019 0.000 0.841 132 E HN 0.369 nan 8.360 nan 0.000 0.477 133 V N 1.894 121.740 119.914 -0.113 0.000 2.760 133 V HA 0.394 4.535 4.120 0.035 0.000 0.309 133 V C -0.792 175.233 176.094 -0.115 0.000 1.077 133 V CA -0.663 61.584 62.300 -0.087 0.000 0.910 133 V CB 2.246 34.032 31.823 -0.062 0.000 1.008 133 V HN 0.084 nan 8.190 nan 0.000 0.424 134 I N 3.193 123.720 120.570 -0.072 0.000 2.410 134 I HA 0.482 4.673 4.170 0.035 0.000 0.286 134 I C -0.311 175.790 176.117 -0.027 0.000 1.009 134 I CA -0.219 61.044 61.300 -0.061 0.000 1.111 134 I CB 1.892 39.867 38.000 -0.041 0.000 1.262 134 I HN 0.684 nan 8.210 nan 0.000 0.443 135 E N 7.779 127.978 120.200 -0.001 0.000 2.207 135 E HA 0.422 4.793 4.350 0.035 0.000 0.250 135 E C -0.962 175.631 176.600 -0.011 0.000 0.890 135 E CA -0.589 55.821 56.400 0.016 0.000 0.749 135 E CB 1.194 30.934 29.700 0.066 0.000 1.193 135 E HN 0.554 nan 8.360 nan 0.000 0.423 136 I N 4.942 125.476 120.570 -0.060 0.000 2.396 136 I HA 0.097 4.288 4.170 0.035 0.000 0.289 136 I C 0.411 176.422 176.117 -0.176 0.000 1.056 136 I CA -0.390 60.834 61.300 -0.127 0.000 1.365 136 I CB 0.644 38.591 38.000 -0.089 0.000 1.407 136 I HN 0.408 nan 8.210 nan 0.000 0.509 137 M N 5.985 125.373 119.600 -0.352 0.000 2.217 137 M HA 0.232 4.733 4.480 0.035 0.000 0.354 137 M C 0.265 176.390 176.300 -0.291 0.000 1.225 137 M CA -0.004 55.045 55.300 -0.418 0.000 1.137 137 M CB 0.350 32.349 32.600 -1.002 0.000 1.576 137 M HN 0.571 nan 8.290 nan 0.000 0.461 138 T N -1.238 113.219 114.554 -0.161 0.000 2.906 138 T HA 0.429 4.800 4.350 0.035 0.000 0.295 138 T C -0.763 173.913 174.700 -0.040 0.000 1.061 138 T CA -1.106 60.943 62.100 -0.086 0.000 1.000 138 T CB 1.793 70.627 68.868 -0.056 0.000 1.103 138 T HN 0.586 nan 8.240 nan 0.000 0.486 139 D N 0.268 120.661 120.400 -0.012 0.000 2.458 139 D HA 0.150 4.811 4.640 0.035 0.000 0.243 139 D C 1.513 177.820 176.300 0.011 0.000 1.146 139 D CA -0.324 53.685 54.000 0.014 0.000 0.877 139 D CB 0.954 41.767 40.800 0.020 0.000 1.176 139 D HN 0.605 nan 8.370 nan 0.000 0.461 140 R N 3.076 123.588 120.500 0.021 0.000 2.133 140 R HA -0.113 4.248 4.340 0.035 0.000 0.247 140 R C 1.727 178.034 176.300 0.012 0.000 1.151 140 R CA 2.293 58.404 56.100 0.017 0.000 0.971 140 R CB -0.653 29.662 30.300 0.025 0.000 0.866 140 R HN 0.545 nan 8.270 nan 0.000 0.447 141 G N -1.969 106.840 108.800 0.014 0.000 2.673 141 G HA2 -0.057 3.924 3.960 0.035 0.000 0.208 141 G HA3 -0.057 3.924 3.960 0.035 0.000 0.208 141 G C 1.248 176.154 174.900 0.009 0.000 1.128 141 G CA 0.401 45.508 45.100 0.011 0.000 0.805 141 G HN 0.486 nan 8.290 nan 0.000 0.526 142 S N -1.344 114.362 115.700 0.010 0.000 2.506 142 S HA 0.385 4.876 4.470 0.035 0.000 0.219 142 S C 1.862 176.464 174.600 0.004 0.000 1.031 142 S CA 1.153 59.357 58.200 0.008 0.000 0.911 142 S CB 0.357 63.563 63.200 0.010 0.000 0.812 142 S HN 1.459 nan 8.310 nan 0.000 0.497 143 G N 1.428 110.229 108.800 0.001 0.000 2.176 143 G HA2 -0.253 3.728 3.960 0.035 0.000 0.253 143 G HA3 -0.253 3.728 3.960 0.035 0.000 0.253 143 G C -0.061 174.834 174.900 -0.008 0.000 0.979 143 G CA 0.192 45.289 45.100 -0.005 0.000 0.641 143 G HN 0.580 nan 8.290 nan 0.000 0.530 144 K N 0.920 121.319 120.400 -0.002 0.000 2.326 144 K HA 0.314 4.655 4.320 0.035 0.000 0.275 144 K C 0.720 177.312 176.600 -0.013 0.000 1.018 144 K CA -0.197 56.089 56.287 -0.002 0.000 0.962 144 K CB 0.601 33.105 32.500 0.007 0.000 0.953 144 K HN 0.198 nan 8.250 nan 0.000 0.475 145 K N 2.531 122.920 120.400 -0.019 0.000 2.451 145 K HA -0.028 4.313 4.320 0.035 0.000 0.280 145 K C 0.831 177.413 176.600 -0.030 0.000 1.020 145 K CA 0.412 56.673 56.287 -0.043 0.000 1.008 145 K CB 0.569 33.047 32.500 -0.037 0.000 0.917 145 K HN 0.440 nan 8.250 nan 0.000 0.478 146 R N 1.214 121.678 120.500 -0.061 0.000 2.297 146 R HA 0.022 4.383 4.340 0.035 0.000 0.197 146 R C 0.856 177.232 176.300 0.128 0.000 0.943 146 R CA 0.559 56.683 56.100 0.040 0.000 1.038 146 R CB 0.343 30.682 30.300 0.064 0.000 0.957 146 R HN 1.037 nan 8.270 nan 0.000 0.484 147 G N 1.352 110.166 108.800 0.024 0.000 2.130 147 G HA2 -0.246 3.735 3.960 0.035 0.000 0.216 147 G HA3 -0.246 3.735 3.960 0.035 0.000 0.216 147 G C -0.173 174.792 174.900 0.108 0.000 0.999 147 G CA 0.164 45.288 45.100 0.040 0.000 0.686 147 G HN 0.361 nan 8.290 nan 0.000 0.515 148 F N -2.212 117.623 119.950 -0.191 0.000 2.713 148 F HA 0.914 5.461 4.527 0.034 0.000 0.311 148 F C -0.427 175.153 175.800 -0.366 0.000 1.141 148 F CA -1.331 56.441 58.000 -0.381 0.000 0.939 148 F CB 0.809 39.523 39.000 -0.477 0.000 1.325 148 F HN 1.000 nan 8.300 nan 0.000 0.453 149 A N 0.920 123.460 122.820 -0.467 0.000 2.593 149 A HA 0.866 5.207 4.320 0.035 0.000 0.290 149 A C -2.347 174.871 177.584 -0.610 0.000 1.126 149 A CA -0.776 51.006 52.037 -0.426 0.000 0.695 149 A CB 1.331 20.194 19.000 -0.228 0.000 1.290 149 A HN 0.709 nan 8.150 nan 0.000 0.414 150 F N 0.245 120.138 119.950 -0.097 0.000 2.507 150 F HA 0.583 5.131 4.527 0.035 0.000 0.325 150 F C -0.094 175.616 175.800 -0.149 0.000 1.116 150 F CA -0.613 57.347 58.000 -0.068 0.000 0.930 150 F CB 2.445 41.447 39.000 0.004 0.000 1.146 150 F HN 0.295 nan 8.300 nan 0.000 0.447 151 V N 2.170 122.030 119.914 -0.090 0.000 2.495 151 V HA 0.518 4.659 4.120 0.035 0.000 0.298 151 V C -0.302 175.603 176.094 -0.316 0.000 1.031 151 V CA -0.614 61.502 62.300 -0.306 0.000 0.871 151 V CB 1.888 33.353 31.823 -0.598 0.000 0.988 151 V HN 0.776 nan 8.190 nan 0.000 0.432 152 T N 5.570 119.924 114.554 -0.334 0.000 2.779 152 T HA 0.671 5.042 4.350 0.035 0.000 0.280 152 T C -0.554 173.963 174.700 -0.305 0.000 0.987 152 T CA -0.026 61.959 62.100 -0.191 0.000 0.966 152 T CB 0.515 69.340 68.868 -0.071 0.000 0.933 152 T HN 0.296 nan 8.240 nan 0.000 0.442 153 F N 1.657 121.610 119.950 0.004 0.000 2.461 153 F HA 0.338 4.891 4.527 0.043 0.000 0.332 153 F C 1.680 177.491 175.800 0.019 0.000 1.073 153 F CA -1.038 56.970 58.000 0.014 0.000 1.017 153 F CB 0.770 39.777 39.000 0.010 0.000 1.301 153 F HN 0.529 nan 8.300 nan 0.000 0.492 154 D N -1.274 119.264 120.400 0.230 0.000 2.340 154 D HA 0.024 4.685 4.640 0.035 0.000 0.220 154 D C -0.487 175.881 176.300 0.113 0.000 1.039 154 D CA 0.521 54.599 54.000 0.130 0.000 0.866 154 D CB -0.202 40.654 40.800 0.093 0.000 0.913 154 D HN 0.481 nan 8.370 nan 0.000 0.523 155 D N -1.667 118.805 120.400 0.120 0.000 2.837 155 D HA 0.132 4.793 4.640 0.035 0.000 0.220 155 D C 0.700 176.977 176.300 -0.038 0.000 1.236 155 D CA -0.712 53.301 54.000 0.021 0.000 0.838 155 D CB 1.019 41.784 40.800 -0.058 0.000 1.647 155 D HN 0.025 nan 8.370 nan 0.000 0.486 156 H N 1.299 120.400 119.070 0.052 0.000 2.491 156 H HA 0.030 4.607 4.556 0.035 0.000 0.290 156 H C 1.076 176.399 175.328 -0.009 0.000 1.050 156 H CA 1.543 57.612 56.048 0.034 0.000 1.309 156 H CB 0.076 29.871 29.762 0.054 0.000 1.392 156 H HN 0.344 nan 8.280 nan 0.000 0.554 157 D N 0.339 120.313 120.400 -0.711 0.000 2.178 157 D HA -0.120 4.541 4.640 0.035 0.000 0.202 157 D C 1.933 178.116 176.300 -0.195 0.000 0.974 157 D CA 1.277 55.064 54.000 -0.354 0.000 0.841 157 D CB -0.065 40.548 40.800 -0.312 0.000 0.953 157 D HN 0.413 nan 8.370 nan 0.000 0.478 158 S N -0.853 114.684 115.700 -0.272 0.000 2.359 158 S HA -0.149 4.342 4.470 0.035 0.000 0.224 158 S C 2.197 176.501 174.600 -0.493 0.000 1.035 158 S CA 1.078 59.032 58.200 -0.411 0.000 1.018 158 S CB -0.389 62.358 63.200 -0.755 0.000 0.876 158 S HN 0.166 nan 8.310 nan 0.000 0.448 159 V N 2.506 122.174 119.914 -0.409 0.000 2.343 159 V HA -0.168 3.973 4.120 0.035 0.000 0.247 159 V C 2.056 178.082 176.094 -0.113 0.000 1.051 159 V CA 1.758 63.913 62.300 -0.242 0.000 1.036 159 V CB -0.718 31.077 31.823 -0.047 0.000 0.654 159 V HN 0.383 nan 8.190 nan 0.000 0.451 160 D N 0.022 120.400 120.400 -0.036 0.000 2.144 160 D HA -0.147 4.514 4.640 0.035 0.000 0.199 160 D C 2.244 178.553 176.300 0.014 0.000 0.984 160 D CA 1.173 55.189 54.000 0.027 0.000 0.834 160 D CB -0.162 40.696 40.800 0.097 0.000 0.955 160 D HN 0.426 nan 8.370 nan 0.000 0.465 161 K N 0.153 120.552 120.400 -0.002 0.000 2.057 161 K HA -0.024 4.317 4.320 0.035 0.000 0.206 161 K C 2.312 178.930 176.600 0.029 0.000 1.050 161 K CA 0.507 56.839 56.287 0.076 0.000 0.935 161 K CB 0.033 32.647 32.500 0.191 0.000 0.715 161 K HN 0.141 nan 8.250 nan 0.000 0.439 162 I N 0.938 121.377 120.570 -0.217 0.000 2.142 162 I HA -0.249 3.942 4.170 0.035 0.000 0.240 162 I C 2.247 178.401 176.117 0.063 0.000 1.078 162 I CA 1.133 62.236 61.300 -0.328 0.000 1.343 162 I CB -0.350 37.315 38.000 -0.557 0.000 1.046 162 I HN 0.002 nan 8.210 nan 0.000 0.405 163 V N -0.004 119.923 119.914 0.022 0.000 2.913 163 V HA -0.127 4.013 4.120 0.035 0.000 0.260 163 V C 2.030 178.177 176.094 0.088 0.000 1.098 163 V CA 1.417 63.768 62.300 0.085 0.000 1.121 163 V CB -1.042 30.808 31.823 0.044 0.000 0.714 163 V HN 0.567 nan 8.190 nan 0.000 0.487 164 I N -2.805 117.809 120.570 0.074 0.000 3.578 164 I HA 0.170 4.361 4.170 0.035 0.000 0.295 164 I C 0.936 177.075 176.117 0.036 0.000 1.280 164 I CA 0.120 61.450 61.300 0.050 0.000 1.347 164 I CB -0.279 37.750 38.000 0.049 0.000 1.051 164 I HN 0.215 nan 8.210 nan 0.000 0.460 165 Q N 2.605 122.442 119.800 0.063 0.000 2.337 165 Q HA 0.120 4.481 4.340 0.035 0.000 0.270 165 Q C 0.639 176.536 176.000 -0.172 0.000 1.002 165 Q CA 0.235 56.013 55.803 -0.042 0.000 0.888 165 Q CB 1.467 30.135 28.738 -0.117 0.000 1.222 165 Q HN 0.442 nan 8.270 nan 0.000 0.400 166 K N 1.864 122.106 120.400 -0.263 0.000 2.148 166 K HA -0.074 4.267 4.320 0.035 0.000 0.204 166 K C -0.023 176.122 176.600 -0.758 0.000 1.050 166 K CA 1.222 57.181 56.287 -0.546 0.000 0.942 166 K CB 0.217 32.236 32.500 -0.801 0.000 0.724 166 K HN 0.438 nan 8.250 nan 0.000 0.446 167 Y N -0.926 119.272 120.300 -0.170 0.000 2.545 167 Y HA 0.372 4.937 4.550 0.024 0.000 0.348 167 Y C -0.144 175.535 175.900 -0.368 0.000 1.002 167 Y CA -1.144 56.862 58.100 -0.157 0.000 1.039 167 Y CB 1.644 40.063 38.460 -0.067 0.000 1.271 167 Y HN -0.061 nan 8.280 nan 0.000 0.467 168 H N 0.855 120.067 119.070 0.236 0.000 2.934 168 H HA 0.394 4.972 4.556 0.037 0.000 0.340 168 H C -1.305 173.984 175.328 -0.063 0.000 1.008 168 H CA -0.786 55.337 56.048 0.125 0.000 1.317 168 H CB 2.149 32.026 29.762 0.191 0.000 1.670 168 H HN 0.579 nan 8.280 nan 0.000 0.516 169 T N 3.595 118.061 114.554 -0.146 0.000 2.809 169 T HA 0.387 4.757 4.350 0.035 0.000 0.296 169 T C 0.012 174.441 174.700 -0.453 0.000 1.015 169 T CA -0.570 61.408 62.100 -0.203 0.000 0.954 169 T CB 0.973 69.764 68.868 -0.128 0.000 0.950 169 T HN 0.183 nan 8.240 nan 0.000 0.450 170 V N 4.122 123.831 119.914 -0.342 0.000 2.483 170 V HA 0.469 4.610 4.120 0.035 0.000 0.297 170 V C 0.500 176.459 176.094 -0.226 0.000 1.027 170 V CA -1.021 61.065 62.300 -0.357 0.000 0.855 170 V CB 1.339 32.977 31.823 -0.309 0.000 0.995 170 V HN 0.984 nan 8.190 nan 0.000 0.424 171 N N 3.877 122.384 118.700 -0.323 0.000 2.740 171 N HA -0.197 4.563 4.740 0.035 0.000 0.248 171 N C 1.120 176.324 175.510 -0.511 0.000 1.062 171 N CA 1.798 54.555 53.050 -0.487 0.000 0.704 171 N CB -1.040 37.087 38.487 -0.600 0.000 0.968 171 N HN 1.739 nan 8.380 nan 0.000 0.547 172 G N -1.654 106.931 108.800 -0.358 0.000 2.220 172 G HA2 -0.372 3.609 3.960 0.035 0.000 0.269 172 G HA3 -0.372 3.609 3.960 0.035 0.000 0.269 172 G C 0.105 174.821 174.900 -0.306 0.000 0.977 172 G CA 0.874 45.776 45.100 -0.330 0.000 0.634 172 G HN 0.836 nan 8.290 nan 0.000 0.539 173 H N -0.001 118.994 119.070 -0.126 0.000 2.525 173 H HA 0.492 5.068 4.556 0.034 0.000 0.339 173 H C 0.269 175.556 175.328 -0.069 0.000 1.109 173 H CA -0.251 55.746 56.048 -0.086 0.000 1.352 173 H CB 0.903 30.615 29.762 -0.083 0.000 1.461 173 H HN 0.156 nan 8.280 nan 0.000 0.533 174 N N 2.453 121.220 118.700 0.111 0.000 2.437 174 N HA 0.141 4.902 4.740 0.035 0.000 0.243 174 N C -1.290 174.285 175.510 0.109 0.000 1.041 174 N CA -0.298 52.807 53.050 0.091 0.000 0.940 174 N CB 0.179 38.717 38.487 0.085 0.000 1.133 174 N HN 0.449 nan 8.380 nan 0.000 0.506 175 C N 1.743 121.115 119.300 0.119 0.000 2.382 175 C HA 0.413 4.894 4.460 0.035 0.000 0.363 175 C C 0.624 175.711 174.990 0.161 0.000 1.213 175 C CA -0.977 58.108 59.018 0.112 0.000 2.363 175 C CB 0.634 28.433 27.740 0.099 0.000 2.397 175 C HN 0.596 nan 8.230 nan 0.000 0.573 176 E N 1.149 121.430 120.200 0.134 0.000 2.109 176 E HA 0.532 4.903 4.350 0.035 0.000 0.278 176 E C -1.469 175.257 176.600 0.211 0.000 0.954 176 E CA -0.118 56.391 56.400 0.183 0.000 0.779 176 E CB 0.895 30.713 29.700 0.196 0.000 1.093 176 E HN 0.554 nan 8.360 nan 0.000 0.401 177 V N 5.502 125.549 119.914 0.222 0.000 2.555 177 V HA 0.602 4.743 4.120 0.035 0.000 0.302 177 V C -0.090 176.110 176.094 0.176 0.000 1.038 177 V CA -0.753 61.646 62.300 0.165 0.000 0.887 177 V CB 1.653 33.489 31.823 0.020 0.000 0.991 177 V HN 0.788 nan 8.190 nan 0.000 0.434 178 R N 2.369 122.986 120.500 0.194 0.000 2.764 178 R HA 0.622 4.983 4.340 0.035 0.000 0.270 178 R C -1.223 175.150 176.300 0.122 0.000 1.014 178 R CA -1.139 55.039 56.100 0.130 0.000 0.904 178 R CB 1.803 32.153 30.300 0.084 0.000 1.236 178 R HN 0.449 nan 8.270 nan 0.000 0.466 179 K N 0.581 121.034 120.400 0.087 0.000 2.401 179 K HA 0.389 4.730 4.320 0.035 0.000 0.278 179 K C -0.590 176.084 176.600 0.123 0.000 1.018 179 K CA 0.074 56.421 56.287 0.099 0.000 0.981 179 K CB 1.340 33.890 32.500 0.084 0.000 0.933 179 K HN 0.628 nan 8.250 nan 0.000 0.477 180 A N 3.296 126.214 122.820 0.163 0.000 2.355 180 A HA 0.706 5.047 4.320 0.035 0.000 0.317 180 A C -1.409 176.228 177.584 0.088 0.000 1.094 180 A CA -0.665 51.485 52.037 0.188 0.000 0.764 180 A CB 0.922 20.165 19.000 0.405 0.000 1.230 180 A HN 0.570 nan 8.150 nan 0.000 0.448 181 L N 1.094 122.329 121.223 0.021 0.000 2.491 181 L HA 0.718 5.079 4.340 0.035 0.000 0.254 181 L C 0.030 176.848 176.870 -0.088 0.000 1.048 181 L CA 0.013 54.814 54.840 -0.066 0.000 0.855 181 L CB 2.166 44.130 42.059 -0.159 0.000 1.466 181 L HN 0.692 nan 8.230 nan 0.000 0.409 182 S N 0.000 115.627 115.700 -0.121 0.000 2.498 182 S HA 0.000 4.491 4.470 0.035 0.000 0.327 182 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 182 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517