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 3jtw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKVILFIAX SIDNYIADDQ GAVDWLEKNV HGTESDDSYE KXYSKIDTVI DATA SEQUENCE XGRTTYEQVT QKLSPEKYVY ADRQTYIVTS HLGEDTDKIK YWKQSPVELV DATA SEQUENCE KRIQKEKGKD VWIVGGAKII DPLVQANLID TYILTTVPIF LGSGIRLFDR DATA SEQUENCE LEEQVPVRLI DVYQKNELVY SIYQRG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 R N 1.541 122.022 120.500 -0.032 0.000 2.205 3 R HA 0.340 4.680 4.340 0.000 0.000 0.342 3 R C -0.613 175.663 176.300 -0.039 0.000 1.058 3 R CA -0.618 55.459 56.100 -0.039 0.000 0.904 3 R CB 0.731 31.003 30.300 -0.046 0.000 1.089 3 R HN 0.429 nan 8.270 nan 0.000 0.471 4 K N 2.308 122.686 120.400 -0.036 0.000 2.218 4 K HA 0.233 4.553 4.320 0.000 0.000 0.276 4 K C -0.072 176.507 176.600 -0.035 0.000 1.022 4 K CA -0.567 55.701 56.287 -0.032 0.000 0.946 4 K CB 1.738 34.223 32.500 -0.026 0.000 1.000 4 K HN 0.196 nan 8.250 nan 0.000 0.468 5 V N 4.894 124.785 119.914 -0.038 0.000 2.370 5 V HA 0.383 4.503 4.120 0.000 0.000 0.279 5 V C 0.234 176.304 176.094 -0.040 0.000 1.029 5 V CA -0.720 61.557 62.300 -0.038 0.000 0.870 5 V CB 0.747 32.535 31.823 -0.058 0.000 0.984 5 V HN 0.541 nan 8.190 nan 0.000 0.451 6 I N 5.677 126.256 120.570 0.016 0.000 2.433 6 I HA 0.448 4.618 4.170 0.000 0.000 0.292 6 I C -0.368 175.849 176.117 0.167 0.000 1.001 6 I CA -0.414 60.909 61.300 0.038 0.000 1.119 6 I CB 1.798 39.806 38.000 0.012 0.000 1.289 6 I HN 0.332 nan 8.210 nan 0.000 0.438 7 L N 5.709 126.993 121.223 0.102 0.000 2.334 7 L HA 0.502 4.842 4.340 0.000 0.000 0.277 7 L C -1.062 176.037 176.870 0.381 0.000 1.075 7 L CA -0.508 54.489 54.840 0.261 0.000 0.804 7 L CB 1.383 43.531 42.059 0.148 0.000 1.174 7 L HN 0.500 nan 8.230 nan 0.000 0.438 8 F N 5.132 125.277 119.950 0.324 0.000 2.915 8 F HA 0.615 5.142 4.527 0.000 0.000 0.350 8 F C -1.266 174.748 175.800 0.357 0.000 1.248 8 F CA -0.455 57.677 58.000 0.221 0.000 1.084 8 F CB 0.866 39.819 39.000 -0.079 0.000 1.391 8 F HN 0.278 nan 8.300 nan 0.000 0.548 9 I N 4.087 124.563 120.570 -0.156 0.000 2.841 9 I HA 0.828 4.998 4.170 0.000 0.000 0.298 9 I C -1.250 174.730 176.117 -0.229 0.000 1.304 9 I CA -0.600 60.631 61.300 -0.115 0.000 1.019 9 I CB 2.013 40.046 38.000 0.054 0.000 1.282 9 I HN 0.705 nan 8.210 nan 0.000 0.432 13 I N 1.390 121.829 120.570 -0.218 0.000 2.264 13 I HA -0.162 4.008 4.170 0.000 0.000 0.248 13 I C 1.475 177.523 176.117 -0.115 0.000 1.111 13 I CA 1.983 63.107 61.300 -0.293 0.000 1.382 13 I CB -0.550 36.992 38.000 -0.762 0.000 1.060 13 I HN 0.832 nan 8.210 nan 0.000 0.418 14 D N -0.306 120.086 120.400 -0.013 0.000 2.323 14 D HA -0.069 4.571 4.640 0.000 0.000 0.239 14 D C 0.190 176.386 176.300 -0.174 0.000 1.129 14 D CA -0.022 54.018 54.000 0.067 0.000 0.865 14 D CB -0.647 40.334 40.800 0.301 0.000 0.913 14 D HN 0.180 nan 8.370 nan 0.000 0.517 15 N N -1.004 117.627 118.700 -0.115 0.000 2.818 15 N HA -0.203 4.537 4.740 0.000 0.000 0.250 15 N C -1.337 174.018 175.510 -0.258 0.000 1.108 15 N CA 0.400 53.358 53.050 -0.153 0.000 0.745 15 N CB -2.030 36.393 38.487 -0.107 0.000 1.104 15 N HN 0.386 nan 8.380 nan 0.000 0.557 16 Y N 0.325 120.617 120.300 -0.013 0.000 2.308 16 Y HA 0.357 4.907 4.550 0.001 0.000 0.329 16 Y C 2.030 177.908 175.900 -0.036 0.000 1.111 16 Y CA -0.532 57.556 58.100 -0.020 0.000 1.179 16 Y CB 0.562 39.027 38.460 0.008 0.000 1.201 16 Y HN 0.125 nan 8.280 nan 0.000 0.483 17 I N -0.576 120.060 120.570 0.109 0.000 3.941 17 I HA 0.654 4.824 4.170 0.000 0.000 0.321 17 I C 0.588 176.738 176.117 0.054 0.000 1.284 17 I CA 0.118 61.440 61.300 0.036 0.000 1.226 17 I CB 0.348 38.331 38.000 -0.029 0.000 1.045 17 I HN 0.432 nan 8.210 nan 0.000 0.420 18 A N 1.370 124.240 122.820 0.083 0.000 2.586 18 A HA 0.531 4.851 4.320 0.000 0.000 0.290 18 A C -1.497 176.119 177.584 0.052 0.000 1.086 18 A CA -0.461 51.612 52.037 0.061 0.000 0.665 18 A CB 0.733 19.759 19.000 0.042 0.000 1.279 18 A HN 0.321 nan 8.150 nan 0.000 0.423 19 D N -0.304 120.122 120.400 0.043 0.000 2.447 19 D HA 0.316 4.956 4.640 0.000 0.000 0.265 19 D C 0.263 176.563 176.300 0.000 0.000 1.250 19 D CA 0.251 54.255 54.000 0.006 0.000 1.046 19 D CB 0.001 40.833 40.800 0.053 0.000 1.095 19 D HN 0.387 nan 8.370 nan 0.000 0.555 20 D N -0.814 119.572 120.400 -0.024 0.000 2.157 20 D HA -0.229 4.411 4.640 0.000 0.000 0.191 20 D C 1.688 177.995 176.300 0.011 0.000 1.004 20 D CA 1.761 55.754 54.000 -0.011 0.000 0.854 20 D CB -0.244 40.544 40.800 -0.020 0.000 0.936 20 D HN 0.405 nan 8.370 nan 0.000 0.446 21 Q N -0.577 119.235 119.800 0.020 0.000 2.444 21 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 21 Q C 1.662 177.676 176.000 0.023 0.000 0.948 21 Q CA 0.911 56.728 55.803 0.023 0.000 0.946 21 Q CB 0.069 28.823 28.738 0.028 0.000 1.027 21 Q HN 0.433 nan 8.270 nan 0.000 0.513 22 G N 0.523 109.338 108.800 0.026 0.000 2.159 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 22 G C 0.336 175.249 174.900 0.022 0.000 0.977 22 G CA 0.148 45.263 45.100 0.025 0.000 0.652 22 G HN 0.701 nan 8.290 nan 0.000 0.531 23 A N -0.095 122.741 122.820 0.026 0.000 2.388 23 A HA 0.712 5.032 4.320 0.000 0.000 0.257 23 A C 1.441 179.038 177.584 0.021 0.000 1.095 23 A CA 0.518 52.565 52.037 0.015 0.000 0.791 23 A CB 1.069 20.081 19.000 0.021 0.000 1.029 23 A HN 1.609 nan 8.150 nan 0.000 0.489 24 V N -0.697 119.211 119.914 -0.009 0.000 3.376 24 V HA 0.154 4.274 4.120 0.000 0.000 0.313 24 V C 0.600 176.664 176.094 -0.050 0.000 1.393 24 V CA 0.685 62.981 62.300 -0.007 0.000 1.125 24 V CB -0.548 31.268 31.823 -0.010 0.000 1.037 24 V HN 0.664 nan 8.190 nan 0.000 0.440 25 D N 1.249 121.573 120.400 -0.126 0.000 2.123 25 D HA -0.162 4.478 4.640 0.000 0.000 0.196 25 D C 1.511 177.603 176.300 -0.347 0.000 0.992 25 D CA 2.114 55.936 54.000 -0.297 0.000 0.833 25 D CB -0.302 40.215 40.800 -0.472 0.000 0.954 25 D HN 0.704 nan 8.370 nan 0.000 0.455 26 W N 0.632 121.915 121.300 -0.027 0.000 2.519 26 W HA 0.116 4.776 4.660 -0.001 0.000 0.266 26 W C 2.021 178.521 176.519 -0.032 0.000 1.253 26 W CA -0.024 57.305 57.345 -0.027 0.000 1.274 26 W CB -0.163 29.284 29.460 -0.022 0.000 1.114 26 W HN -0.027 nan 8.180 nan 0.000 0.596 27 L N -0.055 121.246 121.223 0.131 0.000 2.044 27 L HA -0.152 4.188 4.340 0.000 0.000 0.205 27 L C 2.218 179.086 176.870 -0.003 0.000 1.075 27 L CA 1.400 56.274 54.840 0.056 0.000 0.747 27 L CB -0.835 41.238 42.059 0.024 0.000 0.903 27 L HN -0.019 nan 8.230 nan 0.000 0.435 28 E N 0.486 120.659 120.200 -0.044 0.000 2.118 28 E HA -0.242 4.108 4.350 0.000 0.000 0.195 28 E C 1.899 178.443 176.600 -0.093 0.000 0.992 28 E CA 1.192 57.546 56.400 -0.077 0.000 0.804 28 E CB -0.032 29.607 29.700 -0.103 0.000 0.741 28 E HN 0.368 nan 8.360 nan 0.000 0.458 29 K N 0.482 120.822 120.400 -0.099 0.000 2.555 29 K HA 0.027 4.347 4.320 0.000 0.000 0.193 29 K C 0.848 177.411 176.600 -0.062 0.000 1.032 29 K CA 0.308 56.542 56.287 -0.088 0.000 1.004 29 K CB 0.202 32.630 32.500 -0.121 0.000 0.804 29 K HN 0.037 nan 8.250 nan 0.000 0.496 30 N N 0.522 119.180 118.700 -0.069 0.000 2.234 30 N HA 0.049 4.790 4.740 0.000 0.000 0.227 30 N C -0.821 174.519 175.510 -0.283 0.000 1.151 30 N CA 0.056 53.020 53.050 -0.143 0.000 0.865 30 N CB 1.059 39.570 38.487 0.039 0.000 1.066 30 N HN -0.127 nan 8.380 nan 0.000 0.515 31 V N 1.849 121.607 119.914 -0.261 0.000 2.583 31 V HA 0.086 4.206 4.120 0.000 0.000 0.287 31 V C 0.146 176.033 176.094 -0.346 0.000 1.051 31 V CA -0.044 62.144 62.300 -0.188 0.000 1.010 31 V CB 0.903 32.679 31.823 -0.079 0.000 0.988 31 V HN 0.228 nan 8.190 nan 0.000 0.478 32 H N 3.784 122.877 119.070 0.039 0.000 2.736 32 H HA 0.620 5.176 4.556 0.000 0.000 0.271 32 H C 0.437 175.790 175.328 0.042 0.000 1.184 32 H CA 0.470 56.541 56.048 0.039 0.000 1.378 32 H CB 1.481 31.266 29.762 0.037 0.000 1.428 32 H HN 0.984 nan 8.280 nan 0.000 0.500 33 G N 0.816 109.684 108.800 0.112 0.000 2.351 33 G HA2 -0.091 3.869 3.960 0.000 0.000 0.353 33 G HA3 -0.091 3.869 3.960 0.000 0.000 0.353 33 G C 0.150 175.085 174.900 0.058 0.000 1.358 33 G CA -0.170 44.982 45.100 0.087 0.000 0.995 33 G HN 0.387 nan 8.290 nan 0.000 0.611 34 T N -2.310 112.273 114.554 0.049 0.000 3.200 34 T HA 0.461 4.811 4.350 0.000 0.000 0.284 34 T C 0.299 175.021 174.700 0.037 0.000 1.009 34 T CA 0.207 62.329 62.100 0.037 0.000 0.907 34 T CB 0.345 69.228 68.868 0.026 0.000 1.120 34 T HN 0.539 nan 8.240 nan 0.000 0.534 35 E N 2.447 122.675 120.200 0.046 0.000 2.373 35 E HA 0.376 4.726 4.350 0.000 0.000 0.263 35 E C 0.246 176.871 176.600 0.041 0.000 1.073 35 E CA -0.337 56.086 56.400 0.039 0.000 0.894 35 E CB 1.009 30.735 29.700 0.043 0.000 1.008 35 E HN 0.563 nan 8.360 nan 0.000 0.420 36 S N 1.489 117.204 115.700 0.025 0.000 2.592 36 S HA 0.192 4.662 4.470 0.000 0.000 0.271 36 S C -0.429 174.183 174.600 0.021 0.000 1.326 36 S CA -0.703 57.512 58.200 0.025 0.000 1.024 36 S CB 1.325 64.532 63.200 0.011 0.000 0.921 36 S HN 0.502 nan 8.310 nan 0.000 0.527 37 D N -0.711 119.711 120.400 0.036 0.000 2.738 37 D HA 0.389 5.029 4.640 0.000 0.000 0.237 37 D C -0.336 175.980 176.300 0.026 0.000 1.123 37 D CA -0.601 53.402 54.000 0.005 0.000 0.856 37 D CB 1.645 42.442 40.800 -0.006 0.000 1.552 37 D HN 0.591 nan 8.370 nan 0.000 0.480 38 D N 1.143 121.532 120.400 -0.017 0.000 2.398 38 D HA 0.048 4.688 4.640 0.000 0.000 0.210 38 D C 0.757 177.044 176.300 -0.021 0.000 1.094 38 D CA -0.025 53.966 54.000 -0.015 0.000 0.839 38 D CB 0.152 40.921 40.800 -0.052 0.000 0.963 38 D HN 0.184 nan 8.370 nan 0.000 0.506 39 S N 0.072 115.786 115.700 0.023 0.000 2.370 39 S HA -0.188 4.282 4.470 0.000 0.000 0.226 39 S C 1.465 175.926 174.600 -0.231 0.000 1.033 39 S CA 0.969 59.174 58.200 0.009 0.000 1.011 39 S CB -0.594 62.786 63.200 0.300 0.000 0.852 39 S HN 0.432 nan 8.310 nan 0.000 0.457 40 Y N 2.800 122.935 120.300 -0.275 0.000 2.114 40 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 40 Y C 2.785 178.490 175.900 -0.324 0.000 1.143 40 Y CA 2.045 59.839 58.100 -0.510 0.000 1.135 40 Y CB -0.932 37.448 38.460 -0.133 0.000 0.980 40 Y HN 0.352 nan 8.280 nan 0.000 0.499 41 E N 0.853 120.929 120.200 -0.207 0.000 2.110 41 E HA -0.150 4.200 4.350 0.000 0.000 0.193 41 E C 1.327 177.802 176.600 -0.208 0.000 0.988 41 E CA 0.997 57.274 56.400 -0.205 0.000 0.804 41 E CB -0.697 28.971 29.700 -0.055 0.000 0.745 41 E HN 0.564 nan 8.360 nan 0.000 0.458 45 S N 0.360 115.950 115.700 -0.184 0.000 2.447 45 S HA -0.079 4.392 4.470 0.000 0.000 0.233 45 S C 1.442 175.940 174.600 -0.170 0.000 1.006 45 S CA 1.348 59.463 58.200 -0.143 0.000 0.957 45 S CB -0.209 62.934 63.200 -0.095 0.000 0.773 45 S HN 0.487 nan 8.310 nan 0.000 0.507 46 K N 0.861 121.144 120.400 -0.195 0.000 2.379 46 K HA 0.317 4.637 4.320 0.000 0.000 0.194 46 K C 0.635 177.135 176.600 -0.167 0.000 1.031 46 K CA 0.161 56.354 56.287 -0.158 0.000 1.037 46 K CB -0.029 32.385 32.500 -0.143 0.000 0.824 46 K HN 0.677 nan 8.250 nan 0.000 0.516 47 I N -1.051 119.377 120.570 -0.237 0.000 2.566 47 I HA 0.215 4.385 4.170 0.000 0.000 0.303 47 I C 0.169 176.160 176.117 -0.210 0.000 0.983 47 I CA -0.636 60.539 61.300 -0.208 0.000 1.235 47 I CB 1.299 39.176 38.000 -0.205 0.000 1.386 47 I HN -0.100 nan 8.210 nan 0.000 0.494 48 D N 1.455 121.779 120.400 -0.127 0.000 2.469 48 D HA 0.150 4.790 4.640 0.000 0.000 0.213 48 D C -0.085 176.182 176.300 -0.056 0.000 1.135 48 D CA 0.005 53.947 54.000 -0.097 0.000 0.834 48 D CB 0.504 41.269 40.800 -0.058 0.000 1.009 48 D HN 0.600 nan 8.370 nan 0.000 0.507 49 T N 0.291 114.821 114.554 -0.040 0.000 2.993 49 T HA 0.524 4.874 4.350 0.000 0.000 0.312 49 T C -0.691 174.023 174.700 0.024 0.000 1.115 49 T CA -0.783 61.332 62.100 0.025 0.000 1.027 49 T CB 2.373 71.286 68.868 0.075 0.000 1.116 49 T HN 0.116 nan 8.240 nan 0.000 0.464 50 V N 1.412 121.336 119.914 0.017 0.000 2.628 50 V HA 0.850 4.970 4.120 0.000 0.000 0.306 50 V C -0.627 175.449 176.094 -0.031 0.000 1.045 50 V CA -0.801 61.460 62.300 -0.066 0.000 0.905 50 V CB 1.168 32.848 31.823 -0.238 0.000 0.997 50 V HN 0.899 nan 8.190 nan 0.000 0.436 54 R N -0.906 119.620 120.500 0.043 0.000 2.092 54 R HA -0.037 4.303 4.340 0.000 0.000 0.231 54 R C 2.409 178.791 176.300 0.136 0.000 1.119 54 R CA 2.229 58.390 56.100 0.101 0.000 0.970 54 R CB -0.435 29.889 30.300 0.041 0.000 0.864 54 R HN 0.534 nan 8.270 nan 0.000 0.440 55 T N -0.159 114.441 114.554 0.077 0.000 2.777 55 T HA -0.086 4.264 4.350 0.000 0.000 0.266 55 T C 1.649 176.392 174.700 0.073 0.000 1.040 55 T CA 1.799 63.940 62.100 0.069 0.000 1.141 55 T CB -0.217 68.677 68.868 0.043 0.000 0.868 55 T HN 0.342 nan 8.240 nan 0.000 0.444 56 T N 1.037 115.639 114.554 0.079 0.000 2.777 56 T HA -0.089 4.261 4.350 0.000 0.000 0.266 56 T C 1.613 176.390 174.700 0.129 0.000 1.040 56 T CA 1.007 63.156 62.100 0.081 0.000 1.141 56 T CB -0.467 68.436 68.868 0.057 0.000 0.868 56 T HN 0.427 nan 8.240 nan 0.000 0.444 57 Y N 2.148 122.467 120.300 0.032 0.000 2.128 57 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 57 Y C 2.239 178.149 175.900 0.018 0.000 1.154 57 Y CA 1.405 59.523 58.100 0.031 0.000 1.149 57 Y CB -0.353 38.095 38.460 -0.019 0.000 0.976 57 Y HN 0.307 nan 8.280 nan 0.000 0.505 58 E N -0.331 119.845 120.200 -0.040 0.000 2.051 58 E HA -0.266 4.084 4.350 0.000 0.000 0.192 58 E C 2.206 178.740 176.600 -0.110 0.000 0.991 58 E CA 1.496 57.822 56.400 -0.122 0.000 0.799 58 E CB -0.237 29.470 29.700 0.011 0.000 0.748 58 E HN 0.621 nan 8.360 nan 0.000 0.449 59 Q N 0.358 120.136 119.800 -0.037 0.000 2.061 59 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 59 Q C 2.391 178.367 176.000 -0.041 0.000 0.984 59 Q CA 1.508 57.295 55.803 -0.027 0.000 0.846 59 Q CB -0.122 28.619 28.738 0.006 0.000 0.902 59 Q HN 0.139 nan 8.270 nan 0.000 0.421 60 V N 0.960 120.860 119.914 -0.025 0.000 2.295 60 V HA -0.284 3.836 4.120 0.000 0.000 0.246 60 V C 2.613 178.669 176.094 -0.063 0.000 1.049 60 V CA 2.215 64.510 62.300 -0.009 0.000 1.024 60 V CB -1.117 30.783 31.823 0.128 0.000 0.648 60 V HN 0.655 nan 8.190 nan 0.000 0.447 61 T N -2.069 112.383 114.554 -0.170 0.000 2.867 61 T HA -0.220 4.130 4.350 0.000 0.000 0.268 61 T C 1.689 176.316 174.700 -0.122 0.000 1.057 61 T CA 1.629 63.614 62.100 -0.192 0.000 1.136 61 T CB -0.173 68.401 68.868 -0.491 0.000 0.874 61 T HN 0.580 nan 8.240 nan 0.000 0.466 62 Q N 0.946 120.678 119.800 -0.114 0.000 2.063 62 Q HA 0.199 4.539 4.340 0.000 0.000 0.194 62 Q C 2.946 178.911 176.000 -0.058 0.000 0.974 62 Q CA 1.347 57.105 55.803 -0.075 0.000 0.827 62 Q CB -0.256 28.443 28.738 -0.065 0.000 0.902 62 Q HN 0.644 nan 8.270 nan 0.000 0.462 63 K N 0.429 120.797 120.400 -0.054 0.000 2.167 63 K HA 0.001 4.321 4.320 0.000 0.000 0.203 63 K C 1.676 178.244 176.600 -0.053 0.000 1.052 63 K CA 0.861 57.120 56.287 -0.047 0.000 0.956 63 K CB -0.290 32.187 32.500 -0.040 0.000 0.735 63 K HN 0.043 nan 8.250 nan 0.000 0.451 64 L N 0.186 121.372 121.223 -0.061 0.000 2.425 64 L HA 0.270 4.610 4.340 0.000 0.000 0.215 64 L C 0.400 177.212 176.870 -0.098 0.000 1.065 64 L CA 0.705 55.498 54.840 -0.078 0.000 0.842 64 L CB 0.643 42.653 42.059 -0.083 0.000 1.033 64 L HN 0.142 nan 8.230 nan 0.000 0.474 65 S N 1.617 117.264 115.700 -0.088 0.000 2.399 65 S HA 0.279 4.749 4.470 0.000 0.000 0.301 65 S C -1.685 172.885 174.600 -0.051 0.000 1.093 65 S CA -0.805 57.349 58.200 -0.077 0.000 1.077 65 S CB 0.867 64.048 63.200 -0.031 0.000 0.980 65 S HN 0.163 nan 8.310 nan 0.000 0.494 66 P HA 0.246 nan 4.420 nan 0.000 0.245 66 P C 0.451 177.737 177.300 -0.025 0.000 1.199 66 P CA 0.392 63.470 63.100 -0.036 0.000 0.807 66 P CB 0.584 32.261 31.700 -0.039 0.000 1.002 67 E N -1.180 119.008 120.200 -0.020 0.000 2.617 67 E HA 0.231 4.581 4.350 0.000 0.000 0.208 67 E C 0.649 177.251 176.600 0.004 0.000 0.888 67 E CA 0.593 56.987 56.400 -0.009 0.000 1.485 67 E CB 1.379 31.073 29.700 -0.010 0.000 1.482 67 E HN 0.171 nan 8.360 nan 0.000 0.813 68 K N 0.231 120.635 120.400 0.007 0.000 2.772 68 K HA 0.252 4.572 4.320 0.000 0.000 0.292 68 K C -1.381 175.254 176.600 0.058 0.000 1.049 68 K CA -0.605 55.707 56.287 0.041 0.000 0.846 68 K CB 0.009 32.540 32.500 0.052 0.000 1.514 68 K HN 0.018 nan 8.250 nan 0.000 0.373 69 Y N 1.620 121.896 120.300 -0.039 0.000 2.802 69 Y HA 0.178 4.728 4.550 0.000 0.000 0.333 69 Y C 1.622 177.475 175.900 -0.079 0.000 1.244 69 Y CA 0.713 58.775 58.100 -0.063 0.000 1.558 69 Y CB 0.497 38.959 38.460 0.003 0.000 1.233 69 Y HN 0.626 nan 8.280 nan 0.000 0.547 70 V N 7.923 127.560 119.914 -0.461 0.000 2.469 70 V HA -0.286 3.834 4.120 0.000 0.000 0.251 70 V C 0.572 176.291 176.094 -0.625 0.000 1.064 70 V CA 2.042 63.995 62.300 -0.579 0.000 1.066 70 V CB -0.637 30.773 31.823 -0.688 0.000 0.667 70 V HN 0.811 nan 8.190 nan 0.000 0.461 71 Y N -0.517 119.265 120.300 -0.864 0.000 2.681 71 Y HA 0.614 5.164 4.550 0.000 0.000 0.267 71 Y C 1.743 177.396 175.900 -0.412 0.000 1.166 71 Y CA -0.451 57.370 58.100 -0.465 0.000 1.209 71 Y CB -0.870 37.445 38.460 -0.242 0.000 1.161 71 Y HN 0.200 nan 8.280 nan 0.000 0.534 72 A N 0.345 123.001 122.820 -0.273 0.000 2.070 72 A HA -0.195 4.125 4.320 0.000 0.000 0.220 72 A C 1.630 179.283 177.584 0.116 0.000 1.159 72 A CA 1.911 54.014 52.037 0.110 0.000 0.656 72 A CB -0.448 18.644 19.000 0.153 0.000 0.800 72 A HN 0.467 nan 8.150 nan 0.000 0.453 73 D N -1.081 119.382 120.400 0.106 0.000 2.324 73 D HA 0.041 4.682 4.640 0.000 0.000 0.235 73 D C 0.513 176.864 176.300 0.085 0.000 1.095 73 D CA 0.079 54.143 54.000 0.106 0.000 0.871 73 D CB 0.017 40.894 40.800 0.129 0.000 0.906 73 D HN 0.194 nan 8.370 nan 0.000 0.522 74 R N -0.213 120.345 120.500 0.096 0.000 2.836 74 R HA 0.380 4.720 4.340 0.000 0.000 0.269 74 R C -0.642 175.693 176.300 0.057 0.000 1.010 74 R CA -0.937 55.187 56.100 0.041 0.000 0.930 74 R CB 0.715 31.018 30.300 0.005 0.000 1.218 74 R HN 0.079 nan 8.270 nan 0.000 0.473 75 Q N 0.544 120.353 119.800 0.014 0.000 2.332 75 Q HA 0.220 4.561 4.340 0.000 0.000 0.263 75 Q C -1.021 174.962 176.000 -0.028 0.000 0.979 75 Q CA 0.639 56.424 55.803 -0.031 0.000 0.885 75 Q CB 0.906 29.615 28.738 -0.048 0.000 1.218 75 Q HN 0.488 nan 8.270 nan 0.000 0.405 76 T N 4.846 119.336 114.554 -0.106 0.000 2.807 76 T HA 0.413 4.764 4.350 0.000 0.000 0.279 76 T C -1.265 173.208 174.700 -0.379 0.000 0.993 76 T CA -0.264 61.781 62.100 -0.092 0.000 0.970 76 T CB 0.306 69.208 68.868 0.056 0.000 0.950 76 T HN 0.448 nan 8.240 nan 0.000 0.441 77 Y N 2.212 122.436 120.300 -0.126 0.000 2.341 77 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 77 Y C 0.289 176.066 175.900 -0.205 0.000 1.014 77 Y CA -1.064 56.939 58.100 -0.162 0.000 1.111 77 Y CB 0.943 39.309 38.460 -0.156 0.000 1.194 77 Y HN 0.483 nan 8.280 nan 0.000 0.462 78 I N 4.365 124.826 120.570 -0.183 0.000 2.354 78 I HA 0.280 4.450 4.170 0.000 0.000 0.286 78 I C -0.895 175.227 176.117 0.008 0.000 1.007 78 I CA -0.839 60.323 61.300 -0.230 0.000 1.167 78 I CB 1.052 38.664 38.000 -0.647 0.000 1.320 78 I HN 0.252 nan 8.210 nan 0.000 0.458 79 V N 5.394 125.354 119.914 0.077 0.000 2.353 79 V HA 0.477 4.597 4.120 0.000 0.000 0.264 79 V C 0.219 176.374 176.094 0.102 0.000 1.049 79 V CA 0.022 62.427 62.300 0.175 0.000 0.896 79 V CB 0.704 32.625 31.823 0.163 0.000 1.025 79 V HN 0.852 nan 8.190 nan 0.000 0.475 80 T N 2.108 116.730 114.554 0.113 0.000 2.886 80 T HA 0.249 4.599 4.350 0.000 0.000 0.330 80 T C 0.782 175.509 174.700 0.046 0.000 1.488 80 T CA 0.205 62.321 62.100 0.025 0.000 1.054 80 T CB 1.923 70.798 68.868 0.012 0.000 1.348 80 T HN 0.679 nan 8.240 nan 0.000 0.489 81 S N 1.497 117.199 115.700 0.002 0.000 2.527 81 S HA 0.125 4.595 4.470 0.000 0.000 0.222 81 S C 0.485 175.219 174.600 0.223 0.000 0.985 81 S CA 0.252 58.506 58.200 0.091 0.000 0.921 81 S CB -0.466 62.796 63.200 0.104 0.000 0.772 81 S HN 0.745 nan 8.310 nan 0.000 0.529 82 H N 1.672 120.757 119.070 0.026 0.000 2.722 82 H HA 0.361 4.917 4.556 0.000 0.000 0.328 82 H C -0.104 175.162 175.328 -0.103 0.000 1.067 82 H CA -1.004 55.032 56.048 -0.021 0.000 1.447 82 H CB 0.353 30.119 29.762 0.006 0.000 1.469 82 H HN 0.250 nan 8.280 nan 0.000 0.544 83 L N 3.799 124.995 121.223 -0.044 0.000 2.384 83 L HA 0.216 4.557 4.340 0.000 0.000 0.258 83 L C 1.346 178.010 176.870 -0.344 0.000 1.266 83 L CA -0.347 54.400 54.840 -0.157 0.000 1.162 83 L CB -0.349 41.649 42.059 -0.101 0.000 1.375 83 L HN 0.653 nan 8.230 nan 0.000 0.420 84 G N 1.523 109.839 108.800 -0.807 0.000 2.588 84 G HA2 0.319 4.279 3.960 0.000 0.000 0.281 84 G HA3 0.319 4.279 3.960 0.000 0.000 0.281 84 G C -0.488 174.003 174.900 -0.681 0.000 1.236 84 G CA -0.491 43.888 45.100 -1.202 0.000 0.969 84 G HN 0.489 nan 8.290 nan 0.000 0.504 85 E N 0.345 120.353 120.200 -0.320 0.000 2.146 85 E HA 0.219 4.569 4.350 0.000 0.000 0.282 85 E C -0.838 175.846 176.600 0.139 0.000 0.989 85 E CA -0.416 55.956 56.400 -0.047 0.000 0.799 85 E CB 1.163 30.854 29.700 -0.014 0.000 1.088 85 E HN 0.282 nan 8.360 nan 0.000 0.397 86 D N 1.824 122.308 120.400 0.140 0.000 2.372 86 D HA 0.128 4.768 4.640 0.000 0.000 0.243 86 D C 0.162 176.508 176.300 0.076 0.000 1.121 86 D CA 0.239 54.328 54.000 0.149 0.000 0.898 86 D CB 1.036 41.900 40.800 0.106 0.000 1.202 86 D HN 0.429 nan 8.370 nan 0.000 0.428 87 T N -2.425 112.155 114.554 0.043 0.000 2.888 87 T HA 0.261 4.611 4.350 0.000 0.000 0.288 87 T C 0.836 175.537 174.700 0.002 0.000 1.063 87 T CA -0.754 61.361 62.100 0.025 0.000 1.010 87 T CB 1.358 70.244 68.868 0.030 0.000 1.214 87 T HN 0.246 nan 8.240 nan 0.000 0.533 88 D N 0.254 120.659 120.400 0.008 0.000 2.228 88 D HA -0.162 4.478 4.640 0.000 0.000 0.203 88 D C 1.160 177.451 176.300 -0.016 0.000 0.988 88 D CA 1.313 55.313 54.000 0.001 0.000 0.864 88 D CB -0.097 40.711 40.800 0.013 0.000 0.928 88 D HN 0.687 nan 8.370 nan 0.000 0.469 89 K N -0.769 119.623 120.400 -0.013 0.000 2.373 89 K HA 0.328 4.648 4.320 0.000 0.000 0.200 89 K C 0.217 176.772 176.600 -0.076 0.000 1.054 89 K CA -0.098 56.178 56.287 -0.018 0.000 1.065 89 K CB 1.591 34.122 32.500 0.052 0.000 0.886 89 K HN 0.175 nan 8.250 nan 0.000 0.546 90 I N 2.024 122.523 120.570 -0.118 0.000 2.499 90 I HA 0.254 4.424 4.170 0.000 0.000 0.288 90 I C -1.005 174.955 176.117 -0.262 0.000 1.048 90 I CA -0.940 60.220 61.300 -0.233 0.000 1.062 90 I CB 1.808 39.679 38.000 -0.215 0.000 1.238 90 I HN -0.255 nan 8.210 nan 0.000 0.426 91 K N 5.915 126.068 120.400 -0.412 0.000 2.426 91 K HA 0.460 4.780 4.320 0.000 0.000 0.254 91 K C -1.405 175.079 176.600 -0.193 0.000 0.936 91 K CA -0.806 55.345 56.287 -0.227 0.000 0.801 91 K CB 2.197 34.541 32.500 -0.260 0.000 1.139 91 K HN 0.345 nan 8.250 nan 0.000 0.424 92 Y N 1.266 121.584 120.300 0.029 0.000 2.336 92 Y HA 0.174 4.724 4.550 0.000 0.000 0.335 92 Y C 0.174 176.199 175.900 0.208 0.000 1.046 92 Y CA -0.130 58.015 58.100 0.075 0.000 1.198 92 Y CB 1.003 39.470 38.460 0.013 0.000 1.182 92 Y HN 0.473 nan 8.280 nan 0.000 0.502 93 W N 6.856 128.243 121.300 0.146 0.000 2.362 93 W HA 0.251 4.910 4.660 -0.000 0.000 0.316 93 W C -0.292 176.277 176.519 0.084 0.000 1.024 93 W CA -1.131 56.285 57.345 0.119 0.000 1.270 93 W CB 1.659 31.185 29.460 0.110 0.000 1.273 93 W HN 0.754 nan 8.180 nan 0.000 0.424 94 K N 2.343 122.513 120.400 -0.383 0.000 2.374 94 K HA 0.141 4.461 4.320 0.000 0.000 0.196 94 K C 0.119 176.516 176.600 -0.338 0.000 1.023 94 K CA 0.082 56.220 56.287 -0.249 0.000 1.103 94 K CB 0.633 33.025 32.500 -0.180 0.000 0.848 94 K HN 0.244 nan 8.250 nan 0.000 0.528 95 Q N 1.318 120.686 119.800 -0.719 0.000 2.239 95 Q HA 0.217 4.557 4.340 0.000 0.000 0.193 95 Q C -0.251 175.835 176.000 0.143 0.000 1.004 95 Q CA -0.658 54.942 55.803 -0.339 0.000 1.040 95 Q CB 0.975 29.440 28.738 -0.454 0.000 1.149 95 Q HN 0.273 nan 8.270 nan 0.000 0.535 96 S N -0.060 115.800 115.700 0.266 0.000 2.580 96 S HA 0.203 4.673 4.470 0.000 0.000 0.274 96 S C -1.840 172.957 174.600 0.327 0.000 1.329 96 S CA -1.043 57.304 58.200 0.245 0.000 1.036 96 S CB 0.535 63.820 63.200 0.143 0.000 0.919 96 S HN 0.341 nan 8.310 nan 0.000 0.515 97 P HA -0.107 nan 4.420 nan 0.000 0.216 97 P C 1.648 178.927 177.300 -0.035 0.000 1.153 97 P CA 0.753 63.870 63.100 0.028 0.000 0.858 97 P CB -0.276 31.432 31.700 0.014 0.000 0.789 98 V N 0.784 120.710 119.914 0.018 0.000 2.282 98 V HA -0.264 3.856 4.120 0.000 0.000 0.249 98 V C 2.633 178.724 176.094 -0.005 0.000 1.057 98 V CA 2.136 64.437 62.300 0.000 0.000 1.032 98 V CB -1.229 30.609 31.823 0.025 0.000 0.645 98 V HN 0.217 nan 8.190 nan 0.000 0.447 99 E N -0.334 119.914 120.200 0.079 0.000 2.118 99 E HA -0.266 4.084 4.350 0.000 0.000 0.195 99 E C 2.178 178.762 176.600 -0.027 0.000 0.992 99 E CA 1.508 57.983 56.400 0.126 0.000 0.804 99 E CB -0.105 29.781 29.700 0.309 0.000 0.741 99 E HN 0.455 nan 8.360 nan 0.000 0.458 100 L N 0.418 121.473 121.223 -0.280 0.000 2.017 100 L HA -0.151 4.189 4.340 0.000 0.000 0.208 100 L C 2.274 178.781 176.870 -0.605 0.000 1.073 100 L CA 1.409 55.666 54.840 -0.970 0.000 0.745 100 L CB -0.552 40.625 42.059 -1.470 0.000 0.894 100 L HN 0.004 nan 8.230 nan 0.000 0.432 101 V N -0.279 119.409 119.914 -0.375 0.000 2.427 101 V HA -0.268 3.852 4.120 0.000 0.000 0.248 101 V C 2.585 178.564 176.094 -0.192 0.000 1.051 101 V CA 1.908 64.048 62.300 -0.267 0.000 1.048 101 V CB -0.649 31.068 31.823 -0.177 0.000 0.666 101 V HN 0.457 nan 8.190 nan 0.000 0.456 102 K N -0.258 120.058 120.400 -0.140 0.000 2.057 102 K HA -0.149 4.171 4.320 0.000 0.000 0.207 102 K C 2.404 178.948 176.600 -0.094 0.000 1.049 102 K CA 1.329 57.564 56.287 -0.086 0.000 0.931 102 K CB -0.218 32.258 32.500 -0.040 0.000 0.714 102 K HN 0.390 nan 8.250 nan 0.000 0.440 103 R N 0.721 121.144 120.500 -0.128 0.000 2.066 103 R HA -0.042 4.298 4.340 0.000 0.000 0.232 103 R C 2.382 178.596 176.300 -0.143 0.000 1.131 103 R CA 1.247 57.279 56.100 -0.113 0.000 0.955 103 R CB -0.370 29.862 30.300 -0.115 0.000 0.851 103 R HN 0.157 nan 8.270 nan 0.000 0.432 104 I N 1.143 121.572 120.570 -0.235 0.000 2.194 104 I HA -0.350 3.820 4.170 0.000 0.000 0.246 104 I C 2.325 178.369 176.117 -0.122 0.000 1.093 104 I CA 1.544 62.721 61.300 -0.206 0.000 1.355 104 I CB -0.311 37.514 38.000 -0.292 0.000 1.046 104 I HN 0.297 nan 8.210 nan 0.000 0.413 105 Q N 0.513 120.245 119.800 -0.113 0.000 2.291 105 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 105 Q C 1.620 177.590 176.000 -0.051 0.000 0.976 105 Q CA 1.098 56.856 55.803 -0.074 0.000 0.875 105 Q CB -0.033 28.665 28.738 -0.067 0.000 0.927 105 Q HN 0.497 nan 8.270 nan 0.000 0.450 106 K N 0.331 120.701 120.400 -0.049 0.000 2.505 106 K HA 0.057 4.377 4.320 0.000 0.000 0.192 106 K C -0.059 176.526 176.600 -0.025 0.000 1.025 106 K CA 0.261 56.530 56.287 -0.030 0.000 1.086 106 K CB 0.327 32.814 32.500 -0.022 0.000 0.840 106 K HN 0.192 nan 8.250 nan 0.000 0.514 107 E N 0.720 120.900 120.200 -0.033 0.000 2.249 107 E HA 0.201 4.551 4.350 0.000 0.000 0.263 107 E C -0.963 175.626 176.600 -0.019 0.000 0.950 107 E CA -0.992 55.395 56.400 -0.021 0.000 0.827 107 E CB 1.368 31.055 29.700 -0.021 0.000 1.220 107 E HN -0.195 nan 8.360 nan 0.000 0.411 108 K N 0.398 120.792 120.400 -0.010 0.000 2.322 108 K HA 0.501 4.821 4.320 0.000 0.000 0.283 108 K C -0.320 176.273 176.600 -0.012 0.000 1.042 108 K CA 0.442 56.723 56.287 -0.011 0.000 0.958 108 K CB 0.643 33.140 32.500 -0.005 0.000 0.984 108 K HN 0.621 nan 8.250 nan 0.000 0.473 109 G N 2.579 111.368 108.800 -0.018 0.000 2.333 109 G HA2 0.096 4.056 3.960 0.000 0.000 0.288 109 G HA3 0.096 4.056 3.960 0.000 0.000 0.288 109 G C -1.273 173.609 174.900 -0.030 0.000 1.286 109 G CA -0.875 44.212 45.100 -0.021 0.000 0.865 109 G HN 0.512 nan 8.290 nan 0.000 0.506 110 K N -0.564 119.814 120.400 -0.037 0.000 2.762 110 K HA 0.510 4.830 4.320 0.000 0.000 0.292 110 K C -0.565 176.004 176.600 -0.052 0.000 1.008 110 K CA -0.795 55.463 56.287 -0.049 0.000 1.142 110 K CB 0.338 32.800 32.500 -0.063 0.000 1.490 110 K HN 0.427 nan 8.250 nan 0.000 0.581 111 D N 0.408 120.770 120.400 -0.064 0.000 2.377 111 D HA 0.251 4.891 4.640 0.000 0.000 0.245 111 D C -0.734 175.538 176.300 -0.046 0.000 1.196 111 D CA -0.188 53.778 54.000 -0.058 0.000 0.962 111 D CB 1.058 41.816 40.800 -0.069 0.000 1.127 111 D HN -0.033 nan 8.370 nan 0.000 0.471 112 V N 1.230 121.132 119.914 -0.020 0.000 2.525 112 V HA 0.160 4.280 4.120 0.000 0.000 0.299 112 V C -1.029 175.128 176.094 0.104 0.000 1.034 112 V CA -0.961 61.346 62.300 0.012 0.000 0.863 112 V CB 1.917 33.719 31.823 -0.035 0.000 0.999 112 V HN 0.485 nan 8.190 nan 0.000 0.423 113 W N 7.236 128.478 121.300 -0.097 0.000 2.335 113 W HA 0.586 5.246 4.660 0.000 0.000 0.307 113 W C -0.622 175.874 176.519 -0.039 0.000 1.117 113 W CA -1.610 55.698 57.345 -0.062 0.000 1.228 113 W CB 0.899 30.317 29.460 -0.071 0.000 1.240 113 W HN 0.324 nan 8.180 nan 0.000 0.468 114 I N 8.753 129.405 120.570 0.138 0.000 2.308 114 I HA -0.005 4.165 4.170 0.000 0.000 0.293 114 I C 0.858 176.815 176.117 -0.268 0.000 1.078 114 I CA -0.222 61.027 61.300 -0.085 0.000 1.292 114 I CB 0.261 38.263 38.000 0.004 0.000 1.423 114 I HN 0.301 nan 8.210 nan 0.000 0.493 115 V N 5.790 125.364 119.914 -0.566 0.000 2.379 115 V HA 0.328 4.448 4.120 0.000 0.000 0.243 115 V C 1.174 177.152 176.094 -0.194 0.000 1.035 115 V CA 1.417 63.319 62.300 -0.663 0.000 1.035 115 V CB -0.386 30.940 31.823 -0.828 0.000 0.673 115 V HN 1.005 nan 8.190 nan 0.000 0.457 116 G N -1.931 106.788 108.800 -0.135 0.000 2.356 116 G HA2 0.442 4.402 3.960 0.000 0.000 0.300 116 G HA3 0.442 4.402 3.960 0.000 0.000 0.300 116 G C -0.308 174.569 174.900 -0.037 0.000 1.331 116 G CA -0.352 44.715 45.100 -0.055 0.000 0.905 116 G HN 0.502 nan 8.290 nan 0.000 0.587 117 G N -1.066 107.724 108.800 -0.016 0.000 2.630 117 G HA2 0.663 4.624 3.960 0.000 0.000 0.223 117 G HA3 0.663 4.624 3.960 0.000 0.000 0.223 117 G C 1.616 176.498 174.900 -0.030 0.000 1.434 117 G CA 0.932 46.020 45.100 -0.020 0.000 1.057 117 G HN 1.807 nan 8.290 nan 0.000 0.570 118 A N -0.648 122.148 122.820 -0.041 0.000 1.978 118 A HA -0.039 4.281 4.320 0.000 0.000 0.220 118 A C 2.192 179.765 177.584 -0.017 0.000 1.170 118 A CA 1.935 53.938 52.037 -0.056 0.000 0.636 118 A CB -0.384 18.576 19.000 -0.067 0.000 0.810 118 A HN 0.550 nan 8.150 nan 0.000 0.448 119 K N -0.779 119.619 120.400 -0.003 0.000 2.283 119 K HA -0.028 4.292 4.320 0.000 0.000 0.202 119 K C 1.376 177.986 176.600 0.017 0.000 1.048 119 K CA 0.814 57.108 56.287 0.012 0.000 0.948 119 K CB -0.117 32.391 32.500 0.013 0.000 0.742 119 K HN 0.399 nan 8.250 nan 0.000 0.458 120 I N 0.613 121.188 120.570 0.008 0.000 2.494 120 I HA -0.098 4.072 4.170 0.000 0.000 0.250 120 I C 2.085 178.210 176.117 0.013 0.000 1.112 120 I CA 0.992 62.296 61.300 0.007 0.000 1.438 120 I CB -0.657 37.336 38.000 -0.010 0.000 1.111 120 I HN 0.057 nan 8.210 nan 0.000 0.431 121 I N 0.748 121.327 120.570 0.016 0.000 2.233 121 I HA -0.234 3.936 4.170 0.000 0.000 0.243 121 I C 2.094 178.270 176.117 0.100 0.000 1.093 121 I CA 1.141 62.471 61.300 0.050 0.000 1.380 121 I CB -0.331 37.690 38.000 0.036 0.000 1.067 121 I HN 0.121 nan 8.210 nan 0.000 0.413 122 D N 1.093 121.546 120.400 0.087 0.000 2.104 122 D HA -0.134 4.507 4.640 0.000 0.000 0.194 122 D C -0.573 175.791 176.300 0.106 0.000 0.994 122 D CA 1.498 55.577 54.000 0.132 0.000 0.830 122 D CB -1.772 39.083 40.800 0.091 0.000 0.959 122 D HN 0.266 nan 8.370 nan 0.000 0.452 123 P HA -0.071 nan 4.420 nan 0.000 0.218 123 P C 1.831 179.163 177.300 0.054 0.000 1.149 123 P CA 0.810 63.944 63.100 0.057 0.000 0.817 123 P CB -0.046 31.681 31.700 0.045 0.000 0.785 124 L N -1.133 120.121 121.223 0.052 0.000 2.093 124 L HA -0.104 4.236 4.340 0.000 0.000 0.208 124 L C 2.560 179.467 176.870 0.063 0.000 1.085 124 L CA 1.064 55.926 54.840 0.036 0.000 0.755 124 L CB -1.011 41.053 42.059 0.009 0.000 0.904 124 L HN -0.165 nan 8.230 nan 0.000 0.435 125 V N -0.459 119.525 119.914 0.116 0.000 2.307 125 V HA -0.316 3.804 4.120 0.000 0.000 0.245 125 V C 2.450 178.602 176.094 0.097 0.000 1.045 125 V CA 1.802 64.196 62.300 0.157 0.000 1.024 125 V CB -0.559 31.407 31.823 0.239 0.000 0.651 125 V HN 0.498 nan 8.190 nan 0.000 0.449 126 Q N 0.074 119.922 119.800 0.080 0.000 2.135 126 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 126 Q C 2.018 178.041 176.000 0.038 0.000 0.981 126 Q CA 1.938 57.772 55.803 0.051 0.000 0.856 126 Q CB -0.247 28.521 28.738 0.051 0.000 0.902 126 Q HN 0.657 nan 8.270 nan 0.000 0.425 127 A N 0.341 123.185 122.820 0.040 0.000 2.238 127 A HA -0.025 4.295 4.320 0.000 0.000 0.208 127 A C 0.612 178.214 177.584 0.030 0.000 1.177 127 A CA 0.632 52.686 52.037 0.029 0.000 0.804 127 A CB -0.140 18.874 19.000 0.023 0.000 0.823 127 A HN 0.653 nan 8.150 nan 0.000 0.482 128 N N -1.715 117.013 118.700 0.047 0.000 2.754 128 N HA -0.152 4.588 4.740 0.000 0.000 0.248 128 N C 0.183 175.720 175.510 0.045 0.000 1.093 128 N CA 0.940 54.025 53.050 0.058 0.000 0.699 128 N CB -1.833 36.677 38.487 0.039 0.000 1.016 128 N HN 0.490 nan 8.380 nan 0.000 0.552 129 L N -0.712 120.529 121.223 0.030 0.000 2.616 129 L HA 0.269 4.609 4.340 0.000 0.000 0.229 129 L C 0.457 177.309 176.870 -0.030 0.000 1.110 129 L CA -0.178 54.660 54.840 -0.002 0.000 0.884 129 L CB 0.099 42.148 42.059 -0.018 0.000 1.115 129 L HN 0.167 nan 8.230 nan 0.000 0.481 130 I N 0.724 121.264 120.570 -0.050 0.000 2.396 130 I HA 0.004 4.174 4.170 0.000 0.000 0.289 130 I C 0.882 176.938 176.117 -0.102 0.000 1.056 130 I CA 0.352 61.538 61.300 -0.189 0.000 1.365 130 I CB 0.787 38.444 38.000 -0.573 0.000 1.407 130 I HN 0.118 nan 8.210 nan 0.000 0.509 131 D N 3.962 124.317 120.400 -0.075 0.000 2.162 131 D HA -0.013 4.628 4.640 0.000 0.000 0.205 131 D C 0.303 176.637 176.300 0.057 0.000 0.964 131 D CA 1.333 55.339 54.000 0.010 0.000 0.847 131 D CB 0.547 41.347 40.800 0.001 0.000 0.988 131 D HN 0.459 nan 8.370 nan 0.000 0.480 132 T N 0.272 114.821 114.554 -0.008 0.000 2.881 132 T HA 0.371 4.721 4.350 0.000 0.000 0.290 132 T C -1.051 173.661 174.700 0.019 0.000 1.000 132 T CA -0.573 61.580 62.100 0.089 0.000 0.978 132 T CB 1.448 70.358 68.868 0.068 0.000 0.997 132 T HN -0.161 nan 8.240 nan 0.000 0.443 133 Y N 2.326 122.730 120.300 0.174 0.000 2.328 133 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 133 Y C 0.215 176.258 175.900 0.237 0.000 0.966 133 Y CA -1.362 56.870 58.100 0.220 0.000 1.136 133 Y CB 0.763 39.367 38.460 0.240 0.000 1.170 133 Y HN 0.488 nan 8.280 nan 0.000 0.470 134 I N 5.834 126.628 120.570 0.374 0.000 2.371 134 I HA 0.315 4.485 4.170 0.000 0.000 0.282 134 I C -0.974 175.287 176.117 0.240 0.000 1.031 134 I CA -0.296 61.215 61.300 0.351 0.000 1.180 134 I CB 0.572 38.887 38.000 0.524 0.000 1.336 134 I HN 0.395 nan 8.210 nan 0.000 0.467 135 L N 5.864 127.199 121.223 0.187 0.000 2.305 135 L HA 0.513 4.853 4.340 0.000 0.000 0.284 135 L C -0.223 176.590 176.870 -0.094 0.000 1.013 135 L CA -0.389 54.509 54.840 0.096 0.000 0.819 135 L CB 1.816 44.014 42.059 0.231 0.000 1.227 135 L HN 0.452 nan 8.230 nan 0.000 0.417 136 T N 1.070 115.472 114.554 -0.253 0.000 2.788 136 T HA 0.308 4.658 4.350 0.000 0.000 0.296 136 T C 0.089 174.607 174.700 -0.303 0.000 1.009 136 T CA -0.367 61.439 62.100 -0.490 0.000 0.949 136 T CB 1.184 69.609 68.868 -0.738 0.000 0.946 136 T HN 0.420 nan 8.240 nan 0.000 0.453 137 T N 3.418 117.822 114.554 -0.249 0.000 2.799 137 T HA 0.464 4.814 4.350 0.000 0.000 0.286 137 T C 0.270 174.877 174.700 -0.155 0.000 0.973 137 T CA -0.495 61.510 62.100 -0.158 0.000 1.035 137 T CB 0.915 69.716 68.868 -0.111 0.000 0.932 137 T HN 0.292 nan 8.240 nan 0.000 0.469 138 V N 6.289 126.131 119.914 -0.120 0.000 2.539 138 V HA 0.349 4.469 4.120 0.000 0.000 0.292 138 V C -1.850 174.200 176.094 -0.073 0.000 1.045 138 V CA -2.182 60.070 62.300 -0.081 0.000 0.945 138 V CB 1.480 33.268 31.823 -0.058 0.000 0.993 138 V HN 0.706 nan 8.190 nan 0.000 0.464 139 P HA 0.329 nan 4.420 nan 0.000 0.237 139 P C -0.768 176.525 177.300 -0.012 0.000 1.788 139 P CA 0.207 63.295 63.100 -0.021 0.000 1.061 139 P CB 0.136 31.879 31.700 0.072 0.000 1.967 140 I N 1.560 122.063 120.570 -0.112 0.000 2.743 140 I HA 0.385 4.555 4.170 0.000 0.000 0.292 140 I C -1.590 174.417 176.117 -0.184 0.000 1.343 140 I CA -1.145 60.122 61.300 -0.056 0.000 1.038 140 I CB 1.500 39.526 38.000 0.044 0.000 1.311 140 I HN -0.195 nan 8.210 nan 0.000 0.426 141 F N 7.353 127.334 119.950 0.052 0.000 2.421 141 F HA 0.383 4.909 4.527 -0.000 0.000 0.358 141 F C 1.076 176.903 175.800 0.044 0.000 1.115 141 F CA -0.291 57.748 58.000 0.066 0.000 1.160 141 F CB 0.912 39.942 39.000 0.049 0.000 1.123 141 F HN 0.387 nan 8.300 nan 0.000 0.508 142 L N 2.641 123.993 121.223 0.216 0.000 2.270 142 L HA 0.100 4.440 4.340 0.000 0.000 0.210 142 L C 2.044 178.876 176.870 -0.064 0.000 1.104 142 L CA 0.999 55.869 54.840 0.049 0.000 0.804 142 L CB -0.429 41.639 42.059 0.015 0.000 0.937 142 L HN 1.023 nan 8.230 nan 0.000 0.450 143 G N 0.032 108.853 108.800 0.036 0.000 2.225 143 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 143 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 143 G C 0.287 175.079 174.900 -0.180 0.000 0.988 143 G CA 0.358 45.459 45.100 0.002 0.000 0.625 143 G HN 0.563 nan 8.290 nan 0.000 0.527 144 S N -2.378 112.921 115.700 -0.669 0.000 2.656 144 S HA 0.898 5.369 4.470 0.000 0.000 0.265 144 S C 0.308 174.228 174.600 -1.134 0.000 1.110 144 S CA 0.660 58.420 58.200 -0.733 0.000 0.821 144 S CB 1.575 64.607 63.200 -0.280 0.000 1.099 144 S HN 2.533 nan 8.310 nan 0.000 0.471 145 G N 0.182 108.648 108.800 -0.557 0.000 2.265 145 G HA2 0.177 4.137 3.960 0.000 0.000 0.246 145 G HA3 0.177 4.137 3.960 0.000 0.000 0.246 145 G C -1.602 173.363 174.900 0.108 0.000 1.299 145 G CA -0.513 44.445 45.100 -0.237 0.000 1.117 145 G HN 1.216 nan 8.290 nan 0.000 0.485 146 I N 1.559 122.239 120.570 0.184 0.000 2.312 146 I HA 0.445 4.615 4.170 0.000 0.000 0.291 146 I C 0.827 177.089 176.117 0.243 0.000 1.031 146 I CA -0.410 61.001 61.300 0.184 0.000 1.293 146 I CB 1.343 39.393 38.000 0.083 0.000 1.403 146 I HN 0.545 nan 8.210 nan 0.000 0.484 147 R N 5.890 126.475 120.500 0.141 0.000 2.368 147 R HA 0.526 4.866 4.340 0.000 0.000 0.302 147 R C -1.124 175.095 176.300 -0.136 0.000 1.002 147 R CA -0.720 55.331 56.100 -0.082 0.000 0.929 147 R CB 1.187 31.364 30.300 -0.204 0.000 1.073 147 R HN 0.474 nan 8.270 nan 0.000 0.464 148 L N 5.174 126.238 121.223 -0.265 0.000 2.379 148 L HA 0.357 4.697 4.340 0.000 0.000 0.269 148 L C -0.637 175.955 176.870 -0.462 0.000 1.084 148 L CA 0.165 54.705 54.840 -0.501 0.000 0.802 148 L CB 0.426 42.000 42.059 -0.810 0.000 1.175 148 L HN 0.840 nan 8.230 nan 0.000 0.448 149 F N 1.846 121.789 119.950 -0.012 0.000 3.067 149 F HA -0.249 4.278 4.527 0.001 0.000 0.279 149 F C 1.322 177.101 175.800 -0.035 0.000 0.945 149 F CA 0.920 58.909 58.000 -0.019 0.000 0.948 149 F CB -2.433 36.550 39.000 -0.029 0.000 0.898 149 F HN 0.691 nan 8.300 nan 0.000 0.746 150 D N 1.052 121.494 120.400 0.070 0.000 2.092 150 D HA -0.152 4.488 4.640 0.000 0.000 0.193 150 D C 1.292 177.621 176.300 0.048 0.000 0.994 150 D CA 2.147 56.167 54.000 0.032 0.000 0.828 150 D CB 0.156 40.963 40.800 0.012 0.000 0.963 150 D HN 0.491 nan 8.370 nan 0.000 0.450 151 R N -0.352 120.182 120.500 0.057 0.000 3.101 151 R HA 0.143 4.483 4.340 0.000 0.000 0.242 151 R C 0.315 176.643 176.300 0.047 0.000 1.831 151 R CA -0.147 55.978 56.100 0.042 0.000 1.321 151 R CB -0.239 30.079 30.300 0.029 0.000 1.512 151 R HN 0.125 nan 8.270 nan 0.000 0.568 152 L N 1.641 122.896 121.223 0.053 0.000 2.291 152 L HA 0.011 4.351 4.340 0.000 0.000 0.214 152 L C 0.586 177.474 176.870 0.029 0.000 1.120 152 L CA 1.015 55.885 54.840 0.050 0.000 0.799 152 L CB -0.174 41.912 42.059 0.047 0.000 0.925 152 L HN 0.680 nan 8.230 nan 0.000 0.446 153 E N -0.445 119.765 120.200 0.017 0.000 3.170 153 E HA -0.245 4.105 4.350 0.000 0.000 0.284 153 E C 0.069 176.672 176.600 0.006 0.000 0.967 153 E CA 0.637 57.043 56.400 0.011 0.000 0.919 153 E CB -0.836 28.873 29.700 0.015 0.000 1.469 153 E HN 0.430 nan 8.360 nan 0.000 0.444 154 E N -0.146 120.054 120.200 0.000 0.000 2.366 154 E HA 0.264 4.614 4.350 0.000 0.000 0.278 154 E C -1.253 175.334 176.600 -0.022 0.000 0.923 154 E CA -0.519 55.877 56.400 -0.007 0.000 0.761 154 E CB 1.357 31.057 29.700 0.000 0.000 1.231 154 E HN 0.101 nan 8.360 nan 0.000 0.443 155 Q N 1.064 120.847 119.800 -0.028 0.000 2.286 155 Q HA 0.432 4.772 4.340 0.000 0.000 0.257 155 Q C -0.823 175.146 176.000 -0.051 0.000 0.941 155 Q CA -0.349 55.427 55.803 -0.046 0.000 0.912 155 Q CB 1.301 30.015 28.738 -0.040 0.000 1.192 155 Q HN 0.210 nan 8.270 nan 0.000 0.410 156 V N 5.084 124.949 119.914 -0.082 0.000 2.327 156 V HA 0.250 4.370 4.120 0.000 0.000 0.272 156 V C -2.182 173.833 176.094 -0.132 0.000 1.019 156 V CA -1.625 60.623 62.300 -0.087 0.000 0.814 156 V CB 0.771 32.547 31.823 -0.079 0.000 1.040 156 V HN 0.717 nan 8.190 nan 0.000 0.440 157 P HA 0.410 nan 4.420 nan 0.000 0.271 157 P C -0.386 176.848 177.300 -0.111 0.000 1.216 157 P CA 0.073 63.111 63.100 -0.103 0.000 0.776 157 P CB 1.122 32.788 31.700 -0.056 0.000 0.881 158 V N 0.423 120.249 119.914 -0.146 0.000 3.158 158 V HA 0.766 4.886 4.120 0.000 0.000 0.311 158 V C -0.851 175.249 176.094 0.010 0.000 1.181 158 V CA -1.086 61.150 62.300 -0.107 0.000 1.054 158 V CB 2.582 34.216 31.823 -0.315 0.000 1.085 158 V HN 0.233 nan 8.190 nan 0.000 0.446 159 R N 1.288 121.852 120.500 0.107 0.000 2.534 159 R HA 0.618 4.958 4.340 0.000 0.000 0.301 159 R C -1.162 175.250 176.300 0.188 0.000 0.961 159 R CA -0.760 55.419 56.100 0.130 0.000 0.871 159 R CB 1.665 32.011 30.300 0.077 0.000 1.170 159 R HN 0.842 nan 8.270 nan 0.000 0.446 160 L N 4.218 125.513 121.223 0.119 0.000 2.369 160 L HA 0.126 4.466 4.340 0.000 0.000 0.279 160 L C 0.916 177.747 176.870 -0.066 0.000 1.108 160 L CA 0.245 55.030 54.840 -0.092 0.000 0.852 160 L CB 0.356 42.337 42.059 -0.129 0.000 1.169 160 L HN 0.560 nan 8.230 nan 0.000 0.452 161 I N 2.644 123.163 120.570 -0.086 0.000 2.585 161 I HA 0.201 4.371 4.170 0.000 0.000 0.254 161 I C 0.421 176.518 176.117 -0.033 0.000 1.129 161 I CA 0.730 62.012 61.300 -0.029 0.000 1.455 161 I CB -0.855 37.149 38.000 0.007 0.000 1.111 161 I HN 0.647 nan 8.210 nan 0.000 0.433 162 D N -1.571 118.789 120.400 -0.067 0.000 2.728 162 D HA 0.404 5.044 4.640 0.000 0.000 0.249 162 D C -1.492 174.795 176.300 -0.023 0.000 1.225 162 D CA -0.136 53.864 54.000 -0.001 0.000 0.748 162 D CB 2.279 43.126 40.800 0.079 0.000 1.326 162 D HN -0.246 nan 8.370 nan 0.000 0.426 163 V N 2.736 122.682 119.914 0.053 0.000 2.891 163 V HA 0.864 4.984 4.120 0.000 0.000 0.304 163 V C -1.852 174.342 176.094 0.167 0.000 1.171 163 V CA -0.336 61.979 62.300 0.025 0.000 0.943 163 V CB 1.515 33.312 31.823 -0.044 0.000 1.037 163 V HN 0.651 nan 8.190 nan 0.000 0.427 164 Y N 2.894 123.233 120.300 0.064 0.000 2.713 164 Y HA 0.787 5.337 4.550 0.000 0.000 0.335 164 Y C -1.000 174.981 175.900 0.135 0.000 1.222 164 Y CA -1.014 57.125 58.100 0.065 0.000 1.061 164 Y CB 1.293 39.766 38.460 0.021 0.000 1.314 164 Y HN 0.760 nan 8.280 nan 0.000 0.453 165 Q N 1.752 121.724 119.800 0.287 0.000 2.301 165 Q HA 0.789 5.129 4.340 0.000 0.000 0.267 165 Q C -1.620 174.588 176.000 0.345 0.000 1.035 165 Q CA -0.966 54.979 55.803 0.237 0.000 0.856 165 Q CB 2.642 31.468 28.738 0.148 0.000 1.337 165 Q HN 0.510 nan 8.270 nan 0.000 0.450 166 K N 2.227 122.821 120.400 0.323 0.000 2.553 166 K HA 0.288 4.608 4.320 0.000 0.000 0.250 166 K C -1.156 175.580 176.600 0.227 0.000 0.953 166 K CA -0.616 55.826 56.287 0.258 0.000 0.800 166 K CB 1.543 34.192 32.500 0.248 0.000 1.243 166 K HN 0.898 nan 8.250 nan 0.000 0.435 167 N N 2.757 121.553 118.700 0.160 0.000 2.721 167 N HA -0.214 4.527 4.740 0.000 0.000 0.249 167 N C -0.504 175.102 175.510 0.159 0.000 1.072 167 N CA 1.486 54.624 53.050 0.145 0.000 0.710 167 N CB -0.760 37.804 38.487 0.128 0.000 0.993 167 N HN 0.917 nan 8.380 nan 0.000 0.547 168 E N -3.425 116.863 120.200 0.146 0.000 3.799 168 E HA -0.266 4.084 4.350 0.000 0.000 0.320 168 E C -0.553 176.103 176.600 0.093 0.000 0.760 168 E CA 0.789 57.263 56.400 0.124 0.000 1.153 168 E CB -0.808 28.986 29.700 0.158 0.000 1.589 168 E HN 0.252 nan 8.360 nan 0.000 0.448 169 L N 1.154 122.434 121.223 0.094 0.000 2.349 169 L HA 0.193 4.533 4.340 0.000 0.000 0.275 169 L C 0.305 177.171 176.870 -0.007 0.000 1.115 169 L CA 0.073 54.911 54.840 -0.004 0.000 0.820 169 L CB 1.428 43.462 42.059 -0.043 0.000 1.135 169 L HN -0.129 nan 8.230 nan 0.000 0.445 170 V N 4.546 124.388 119.914 -0.121 0.000 2.383 170 V HA 0.225 4.345 4.120 0.000 0.000 0.275 170 V C -0.663 175.265 176.094 -0.276 0.000 1.036 170 V CA -0.599 61.633 62.300 -0.114 0.000 0.889 170 V CB 0.549 32.325 31.823 -0.079 0.000 0.985 170 V HN 0.414 nan 8.190 nan 0.000 0.459 171 Y N 2.634 122.713 120.300 -0.368 0.000 2.434 171 Y HA 0.437 4.987 4.550 0.000 0.000 0.341 171 Y C 0.803 176.489 175.900 -0.357 0.000 0.965 171 Y CA -0.166 57.668 58.100 -0.444 0.000 1.205 171 Y CB 1.449 39.361 38.460 -0.914 0.000 1.121 171 Y HN 0.561 nan 8.280 nan 0.000 0.507 172 S N 5.046 120.696 115.700 -0.082 0.000 2.437 172 S HA 0.576 5.046 4.470 0.000 0.000 0.305 172 S C -0.709 173.835 174.600 -0.095 0.000 1.109 172 S CA -0.623 57.499 58.200 -0.130 0.000 1.099 172 S CB 0.711 63.872 63.200 -0.065 0.000 1.004 172 S HN 0.310 nan 8.310 nan 0.000 0.475 173 I N 3.899 124.344 120.570 -0.209 0.000 2.382 173 I HA 0.405 4.575 4.170 0.000 0.000 0.285 173 I C -0.926 175.057 176.117 -0.222 0.000 1.007 173 I CA -0.811 60.456 61.300 -0.055 0.000 1.142 173 I CB 0.047 38.072 38.000 0.043 0.000 1.289 173 I HN 0.557 nan 8.210 nan 0.000 0.453 174 Y N 3.904 124.284 120.300 0.134 0.000 2.509 174 Y HA 0.590 5.140 4.550 0.000 0.000 0.341 174 Y C 0.421 176.433 175.900 0.188 0.000 1.038 174 Y CA -0.651 57.497 58.100 0.080 0.000 1.089 174 Y CB 1.899 40.302 38.460 -0.095 0.000 1.241 174 Y HN 0.496 nan 8.280 nan 0.000 0.468 175 Q N 1.608 121.588 119.800 0.300 0.000 2.377 175 Q HA 0.414 4.754 4.340 0.000 0.000 0.271 175 Q C -0.767 175.366 176.000 0.221 0.000 1.077 175 Q CA -1.237 54.715 55.803 0.249 0.000 0.820 175 Q CB 1.774 30.597 28.738 0.142 0.000 1.347 175 Q HN 0.722 nan 8.270 nan 0.000 0.444 176 R N 1.317 121.952 120.500 0.227 0.000 2.537 176 R HA 0.073 4.413 4.340 0.000 0.000 0.281 176 R C 0.158 176.513 176.300 0.091 0.000 0.988 176 R CA 0.772 56.969 56.100 0.163 0.000 1.077 176 R CB 0.081 30.459 30.300 0.129 0.000 0.932 176 R HN 0.788 nan 8.270 nan 0.000 0.409 177 G N 0.000 108.836 108.800 0.060 0.000 5.446 177 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 177 G CA 0.000 45.121 45.100 0.036 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925