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 1hqp_1_A DATA FIRST_RESID 9 DATA SEQUENCE PFELSGKWIT SYIGSSDLEK IGENAPFQVF MRSIEFDDKE SKVYLNFFSK DATA SEQUENCE ENGIcEEFSL IGTKQEGNTY DVNYAGNNKF VVSYASETAL IISNINVDEE DATA SEQUENCE GDKTIMTGLL GKGTDIEDQD LEKFKEVTRE NGIPEENIVN IIERDDcPA 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.400 177.300 0.167 0.000 1.155 9 P CA 0.000 63.150 63.100 0.084 0.000 0.800 9 P CB 0.000 31.745 31.700 0.075 0.000 0.726 10 F N 2.432 122.383 119.950 0.002 0.000 2.949 10 F HA 0.409 4.836 4.527 -0.167 0.000 0.376 10 F C -0.307 175.512 175.800 0.031 0.000 1.205 10 F CA -1.090 56.920 58.000 0.017 0.000 1.155 10 F CB 1.187 40.194 39.000 0.013 0.000 1.495 10 F HN -0.168 nan 8.300 nan 0.000 0.551 11 E N 4.391 124.343 120.200 -0.413 0.000 2.498 11 E HA 0.009 4.388 4.350 0.049 0.000 0.252 11 E C 0.145 176.359 176.600 -0.643 0.000 1.025 11 E CA 0.057 56.223 56.400 -0.390 0.000 0.938 11 E CB 0.643 30.238 29.700 -0.176 0.000 0.947 11 E HN 0.824 nan 8.360 nan 0.000 0.478 12 L N 3.359 124.318 121.223 -0.440 0.000 2.395 12 L HA 0.009 4.378 4.340 0.049 0.000 0.218 12 L C 0.978 178.066 176.870 0.363 0.000 1.130 12 L CA 0.637 55.397 54.840 -0.134 0.000 0.826 12 L CB -0.243 41.686 42.059 -0.216 0.000 0.941 12 L HN 0.270 nan 8.230 nan 0.000 0.451 13 S N 0.067 115.916 115.700 0.248 0.000 2.516 13 S HA 0.549 5.049 4.470 0.049 0.000 0.282 13 S C 0.596 175.294 174.600 0.164 0.000 1.286 13 S CA 0.360 58.742 58.200 0.302 0.000 1.066 13 S CB 0.397 63.711 63.200 0.191 0.000 0.884 13 S HN 0.510 nan 8.310 nan 0.000 0.491 14 G N 2.948 111.849 108.800 0.168 0.000 2.345 14 G HA2 0.181 4.170 3.960 0.049 0.000 0.285 14 G HA3 0.181 4.170 3.960 0.049 0.000 0.285 14 G C -1.886 172.930 174.900 -0.140 0.000 1.297 14 G CA -1.078 43.984 45.100 -0.064 0.000 0.875 14 G HN 0.526 nan 8.290 nan 0.000 0.506 15 K N -0.348 119.885 120.400 -0.279 0.000 2.322 15 K HA 0.431 4.781 4.320 0.049 0.000 0.283 15 K C -1.235 175.124 176.600 -0.402 0.000 1.042 15 K CA 0.280 56.453 56.287 -0.190 0.000 0.958 15 K CB 0.930 33.344 32.500 -0.144 0.000 0.984 15 K HN 0.439 nan 8.250 nan 0.000 0.473 16 W N 2.874 124.234 121.300 0.100 0.000 3.022 16 W HA 0.408 5.094 4.660 0.043 0.000 0.335 16 W C -0.960 175.629 176.519 0.116 0.000 1.133 16 W CA -0.811 56.600 57.345 0.110 0.000 1.219 16 W CB 1.164 30.691 29.460 0.111 0.000 1.409 16 W HN 0.236 nan 8.180 nan 0.000 0.507 17 I N 1.718 122.529 120.570 0.402 0.000 2.509 17 I HA 0.355 4.554 4.170 0.049 0.000 0.293 17 I C 0.129 176.400 176.117 0.256 0.000 1.020 17 I CA -0.852 60.616 61.300 0.281 0.000 1.088 17 I CB 2.226 40.346 38.000 0.200 0.000 1.267 17 I HN 0.222 nan 8.210 nan 0.000 0.430 18 T N 4.401 119.079 114.554 0.208 0.000 2.737 18 T HA 0.187 4.567 4.350 0.049 0.000 0.296 18 T C 1.046 175.795 174.700 0.082 0.000 0.922 18 T CA -0.192 61.978 62.100 0.116 0.000 1.079 18 T CB 0.670 69.556 68.868 0.029 0.000 0.892 18 T HN 0.614 nan 8.240 nan 0.000 0.514 19 S N 2.170 117.904 115.700 0.057 0.000 2.452 19 S HA 0.221 4.721 4.470 0.049 0.000 0.225 19 S C -0.259 174.142 174.600 -0.331 0.000 1.057 19 S CA 0.422 58.586 58.200 -0.059 0.000 0.949 19 S CB 0.105 63.381 63.200 0.128 0.000 0.836 19 S HN 0.696 nan 8.310 nan 0.000 0.518 20 Y N 0.179 120.363 120.300 -0.193 0.000 2.588 20 Y HA 0.659 5.238 4.550 0.048 0.000 0.343 20 Y C -0.596 175.154 175.900 -0.250 0.000 1.065 20 Y CA -1.569 56.356 58.100 -0.291 0.000 1.038 20 Y CB 1.391 39.479 38.460 -0.620 0.000 1.297 20 Y HN 0.043 nan 8.280 nan 0.000 0.467 21 I N -0.505 120.111 120.570 0.077 0.000 2.610 21 I HA 0.895 5.095 4.170 0.049 0.000 0.289 21 I C -0.444 175.853 176.117 0.300 0.000 1.163 21 I CA -0.789 60.621 61.300 0.184 0.000 1.044 21 I CB 2.033 40.075 38.000 0.069 0.000 1.251 21 I HN 0.696 nan 8.210 nan 0.000 0.424 22 G N 2.839 111.889 108.800 0.418 0.000 2.425 22 G HA2 0.585 4.575 3.960 0.049 0.000 0.302 22 G HA3 0.585 4.575 3.960 0.049 0.000 0.302 22 G C -0.870 174.068 174.900 0.063 0.000 1.159 22 G CA -0.538 44.692 45.100 0.216 0.000 0.865 22 G HN 0.815 nan 8.290 nan 0.000 0.515 23 S N -0.982 114.729 115.700 0.017 0.000 2.584 23 S HA 0.325 4.824 4.470 0.049 0.000 0.280 23 S C 0.882 175.463 174.600 -0.031 0.000 1.162 23 S CA 0.158 58.340 58.200 -0.030 0.000 0.951 23 S CB 1.037 64.225 63.200 -0.020 0.000 1.108 23 S HN 1.242 nan 8.310 nan 0.000 0.464 24 S N 2.084 117.752 115.700 -0.053 0.000 2.555 24 S HA 0.108 4.607 4.470 0.049 0.000 0.230 24 S C 0.269 174.851 174.600 -0.029 0.000 0.978 24 S CA 0.588 58.763 58.200 -0.042 0.000 0.934 24 S CB -0.194 62.975 63.200 -0.052 0.000 0.766 24 S HN 0.729 nan 8.310 nan 0.000 0.533 25 D N 0.216 120.599 120.400 -0.027 0.000 2.375 25 D HA 0.197 4.867 4.640 0.049 0.000 0.241 25 D C 0.294 176.595 176.300 0.002 0.000 1.361 25 D CA -0.483 53.510 54.000 -0.011 0.000 0.995 25 D CB 1.060 41.851 40.800 -0.014 0.000 1.312 25 D HN -0.024 nan 8.370 nan 0.000 0.576 26 L N 3.520 124.750 121.223 0.011 0.000 2.349 26 L HA -0.156 4.214 4.340 0.049 0.000 0.220 26 L C 2.333 179.221 176.870 0.030 0.000 1.130 26 L CA 1.608 56.461 54.840 0.023 0.000 0.791 26 L CB -0.718 41.356 42.059 0.024 0.000 0.918 26 L HN 0.577 nan 8.230 nan 0.000 0.444 27 E N -0.554 119.663 120.200 0.028 0.000 2.158 27 E HA -0.176 4.204 4.350 0.049 0.000 0.191 27 E C 1.911 178.542 176.600 0.051 0.000 0.982 27 E CA 1.135 57.556 56.400 0.035 0.000 0.823 27 E CB -0.441 29.276 29.700 0.029 0.000 0.766 27 E HN 0.292 nan 8.360 nan 0.000 0.468 28 K N 0.176 120.610 120.400 0.058 0.000 2.362 28 K HA -0.029 4.320 4.320 0.049 0.000 0.200 28 K C 1.322 178.004 176.600 0.137 0.000 1.046 28 K CA 1.263 57.613 56.287 0.106 0.000 0.952 28 K CB -0.208 32.360 32.500 0.113 0.000 0.753 28 K HN 0.420 nan 8.250 nan 0.000 0.466 29 I N -3.360 117.264 120.570 0.089 0.000 3.956 29 I HA 0.193 4.392 4.170 0.049 0.000 0.333 29 I C 0.822 176.975 176.117 0.059 0.000 1.302 29 I CA -0.516 60.833 61.300 0.081 0.000 1.122 29 I CB -0.055 37.982 38.000 0.062 0.000 1.013 29 I HN -0.211 nan 8.210 nan 0.000 0.405 30 G N 1.056 109.892 108.800 0.060 0.000 2.636 30 G HA2 0.100 4.089 3.960 0.049 0.000 0.246 30 G HA3 0.100 4.089 3.960 0.049 0.000 0.246 30 G C -0.390 174.551 174.900 0.069 0.000 1.216 30 G CA -0.453 44.681 45.100 0.057 0.000 0.854 30 G HN 0.484 nan 8.290 nan 0.000 0.572 31 E N 0.400 120.643 120.200 0.073 0.000 2.905 31 E HA -0.126 4.254 4.350 0.049 0.000 0.240 31 E C 0.711 177.364 176.600 0.087 0.000 0.990 31 E CA 0.779 57.233 56.400 0.090 0.000 0.954 31 E CB -0.463 29.282 29.700 0.074 0.000 0.908 31 E HN 0.655 nan 8.360 nan 0.000 0.532 32 N N 0.808 119.576 118.700 0.112 0.000 2.965 32 N HA -0.220 4.550 4.740 0.049 0.000 0.232 32 N C -0.496 175.063 175.510 0.082 0.000 0.913 32 N CA 0.316 53.429 53.050 0.105 0.000 0.981 32 N CB -1.020 37.518 38.487 0.085 0.000 1.077 32 N HN 0.476 nan 8.380 nan 0.000 0.589 33 A N 1.087 123.952 122.820 0.074 0.000 2.332 33 A HA 0.427 4.776 4.320 0.049 0.000 0.258 33 A C -1.096 176.513 177.584 0.042 0.000 1.087 33 A CA -0.786 51.286 52.037 0.060 0.000 0.802 33 A CB 0.159 19.203 19.000 0.072 0.000 1.042 33 A HN -0.092 nan 8.150 nan 0.000 0.489 34 P HA -0.123 nan 4.420 nan 0.000 0.218 34 P C 0.636 177.789 177.300 -0.245 0.000 1.148 34 P CA 1.418 64.432 63.100 -0.143 0.000 0.822 34 P CB -0.033 31.523 31.700 -0.241 0.000 0.784 35 F N -1.073 118.884 119.950 0.011 0.000 2.789 35 F HA 0.094 4.648 4.527 0.046 0.000 0.300 35 F C 1.595 177.327 175.800 -0.112 0.000 1.132 35 F CA 0.167 58.144 58.000 -0.038 0.000 1.404 35 F CB -0.598 38.374 39.000 -0.046 0.000 1.114 35 F HN -0.108 nan 8.300 nan 0.000 0.584 36 Q N 2.226 122.022 119.800 -0.007 0.000 2.903 36 Q HA 0.111 4.481 4.340 0.049 0.000 0.243 36 Q C -0.535 175.219 176.000 -0.409 0.000 1.366 36 Q CA -0.203 55.501 55.803 -0.166 0.000 0.898 36 Q CB -0.139 28.580 28.738 -0.032 0.000 1.718 36 Q HN 0.052 nan 8.270 nan 0.000 0.557 37 V N 2.941 122.602 119.914 -0.421 0.000 2.834 37 V HA 0.297 4.446 4.120 0.049 0.000 0.301 37 V C -0.373 175.313 176.094 -0.680 0.000 1.066 37 V CA -0.053 62.002 62.300 -0.408 0.000 1.052 37 V CB 0.870 32.449 31.823 -0.407 0.000 1.021 37 V HN 0.452 nan 8.190 nan 0.000 0.480 38 F N 3.241 123.292 119.950 0.169 0.000 2.716 38 F HA 0.497 5.054 4.527 0.049 0.000 0.354 38 F C 0.076 176.033 175.800 0.261 0.000 1.168 38 F CA -0.631 57.481 58.000 0.188 0.000 1.045 38 F CB 1.431 40.557 39.000 0.209 0.000 1.311 38 F HN 0.358 nan 8.300 nan 0.000 0.477 39 M N 2.976 122.756 119.600 0.300 0.000 2.207 39 M HA 0.337 4.847 4.480 0.049 0.000 0.311 39 M C 0.885 177.392 176.300 0.345 0.000 1.127 39 M CA 0.800 56.275 55.300 0.292 0.000 1.181 39 M CB 0.553 33.276 32.600 0.205 0.000 1.409 39 M HN 0.539 nan 8.290 nan 0.000 0.461 40 R N -0.139 120.547 120.500 0.312 0.000 2.650 40 R HA 0.326 4.696 4.340 0.049 0.000 0.212 40 R C -0.541 175.882 176.300 0.206 0.000 0.904 40 R CA 0.349 56.608 56.100 0.264 0.000 1.021 40 R CB 0.330 30.797 30.300 0.279 0.000 1.519 40 R HN 0.741 nan 8.270 nan 0.000 0.639 41 S N -0.155 115.673 115.700 0.215 0.000 2.565 41 S HA 0.619 5.118 4.470 0.049 0.000 0.274 41 S C -1.767 172.957 174.600 0.207 0.000 1.144 41 S CA -0.616 57.701 58.200 0.196 0.000 0.849 41 S CB 1.232 64.503 63.200 0.119 0.000 1.103 41 S HN 0.071 nan 8.310 nan 0.000 0.455 42 I N 2.769 123.482 120.570 0.238 0.000 2.531 42 I HA 0.308 4.507 4.170 0.049 0.000 0.283 42 I C -1.357 174.782 176.117 0.037 0.000 1.083 42 I CA -0.498 60.855 61.300 0.088 0.000 1.071 42 I CB 1.967 40.002 38.000 0.058 0.000 1.210 42 I HN 0.541 nan 8.210 nan 0.000 0.450 43 E N 5.953 126.149 120.200 -0.007 0.000 2.081 43 E HA 0.397 4.776 4.350 0.049 0.000 0.281 43 E C -1.142 175.358 176.600 -0.167 0.000 0.986 43 E CA -0.165 56.267 56.400 0.052 0.000 0.796 43 E CB 0.742 30.613 29.700 0.285 0.000 1.085 43 E HN 0.236 nan 8.360 nan 0.000 0.398 44 F N 2.224 122.162 119.950 -0.020 0.000 2.404 44 F HA 0.176 4.786 4.527 0.138 0.000 0.358 44 F C 0.689 176.450 175.800 -0.066 0.000 1.120 44 F CA -0.403 57.548 58.000 -0.081 0.000 1.144 44 F CB 1.001 39.980 39.000 -0.036 0.000 1.133 44 F HN 0.299 nan 8.300 nan 0.000 0.495 45 D N 4.141 124.561 120.400 0.034 0.000 2.485 45 D HA 0.080 4.749 4.640 0.049 0.000 0.256 45 D C 0.416 176.759 176.300 0.072 0.000 1.141 45 D CA -0.104 53.912 54.000 0.026 0.000 0.942 45 D CB 0.367 41.120 40.800 -0.078 0.000 1.003 45 D HN 0.500 nan 8.370 nan 0.000 0.507 46 D N 1.910 122.372 120.400 0.104 0.000 2.265 46 D HA -0.145 4.524 4.640 0.049 0.000 0.208 46 D C 1.644 177.977 176.300 0.055 0.000 0.977 46 D CA 0.844 54.898 54.000 0.089 0.000 0.871 46 D CB 0.555 41.388 40.800 0.055 0.000 0.925 46 D HN 0.514 nan 8.370 nan 0.000 0.485 47 K N 0.833 121.262 120.400 0.048 0.000 1.965 47 K HA -0.093 4.256 4.320 0.049 0.000 0.214 47 K C 1.777 178.399 176.600 0.036 0.000 1.046 47 K CA 0.907 57.217 56.287 0.038 0.000 0.944 47 K CB -0.177 32.348 32.500 0.042 0.000 0.726 47 K HN 0.127 nan 8.250 nan 0.000 0.441 48 E N 0.836 121.059 120.200 0.038 0.000 2.502 48 E HA 0.043 4.422 4.350 0.049 0.000 0.194 48 E C -0.554 176.069 176.600 0.038 0.000 1.062 48 E CA -0.054 56.368 56.400 0.036 0.000 0.867 48 E CB 0.163 29.888 29.700 0.041 0.000 0.888 48 E HN 0.158 nan 8.360 nan 0.000 0.510 49 S N 0.713 116.445 115.700 0.052 0.000 3.697 49 S HA -0.172 4.328 4.470 0.049 0.000 0.388 49 S C -0.281 174.395 174.600 0.127 0.000 0.941 49 S CA 1.063 59.312 58.200 0.081 0.000 1.247 49 S CB -0.817 62.401 63.200 0.030 0.000 0.904 49 S HN 0.288 nan 8.310 nan 0.000 0.518 50 K N -0.995 119.472 120.400 0.112 0.000 2.305 50 K HA 0.830 5.180 4.320 0.049 0.000 0.268 50 K C -1.206 175.297 176.600 -0.161 0.000 1.034 50 K CA -0.848 55.457 56.287 0.030 0.000 0.879 50 K CB 2.094 34.538 32.500 -0.093 0.000 1.506 50 K HN 0.088 nan 8.250 nan 0.000 0.425 51 V N 1.892 121.585 119.914 -0.367 0.000 2.775 51 V HA 0.342 4.491 4.120 0.049 0.000 0.295 51 V C -2.032 173.814 176.094 -0.413 0.000 1.226 51 V CA -0.587 61.387 62.300 -0.544 0.000 0.934 51 V CB 1.173 32.546 31.823 -0.749 0.000 1.056 51 V HN 0.630 nan 8.190 nan 0.000 0.436 52 Y N 6.714 126.924 120.300 -0.150 0.000 2.316 52 Y HA 0.700 5.282 4.550 0.053 0.000 0.331 52 Y C -0.072 175.767 175.900 -0.101 0.000 1.083 52 Y CA -0.745 57.303 58.100 -0.087 0.000 1.206 52 Y CB 1.417 39.848 38.460 -0.049 0.000 1.195 52 Y HN 0.464 nan 8.280 nan 0.000 0.497 53 L N 4.078 125.365 121.223 0.107 0.000 2.376 53 L HA 0.334 4.704 4.340 0.049 0.000 0.275 53 L C -0.494 176.462 176.870 0.143 0.000 0.987 53 L CA -0.494 54.400 54.840 0.090 0.000 0.828 53 L CB 1.593 43.668 42.059 0.027 0.000 1.249 53 L HN 0.631 nan 8.230 nan 0.000 0.409 54 N N 3.988 122.761 118.700 0.122 0.000 2.424 54 N HA 0.675 5.444 4.740 0.049 0.000 0.271 54 N C -1.565 174.023 175.510 0.131 0.000 0.985 54 N CA -0.320 52.741 53.050 0.018 0.000 0.921 54 N CB 1.395 39.874 38.487 -0.012 0.000 1.149 54 N HN 0.507 nan 8.380 nan 0.000 0.492 55 F N 1.511 121.410 119.950 -0.085 0.000 2.678 55 F HA 0.575 5.133 4.527 0.051 0.000 0.308 55 F C -1.894 173.886 175.800 -0.033 0.000 1.118 55 F CA -1.172 56.826 58.000 -0.003 0.000 0.959 55 F CB 0.650 39.634 39.000 -0.026 0.000 1.305 55 F HN 0.087 nan 8.300 nan 0.000 0.443 56 F N 1.011 121.181 119.950 0.367 0.000 2.380 56 F HA 0.786 5.342 4.527 0.047 0.000 0.321 56 F C 0.292 176.420 175.800 0.546 0.000 1.103 56 F CA -0.347 57.858 58.000 0.341 0.000 1.067 56 F CB 1.994 41.133 39.000 0.231 0.000 1.265 56 F HN 0.647 nan 8.300 nan 0.000 0.517 57 S N 0.421 116.526 115.700 0.675 0.000 2.543 57 S HA 0.333 4.833 4.470 0.049 0.000 0.274 57 S C -1.197 173.667 174.600 0.440 0.000 1.149 57 S CA -1.171 57.364 58.200 0.559 0.000 0.866 57 S CB 1.896 65.363 63.200 0.446 0.000 1.111 57 S HN 0.385 nan 8.310 nan 0.000 0.457 58 K N 1.242 121.855 120.400 0.354 0.000 2.087 58 K HA 0.604 4.953 4.320 0.049 0.000 0.255 58 K C -0.655 176.056 176.600 0.185 0.000 0.988 58 K CA -0.595 55.837 56.287 0.241 0.000 0.915 58 K CB 0.930 33.551 32.500 0.201 0.000 1.043 58 K HN 0.537 nan 8.250 nan 0.000 0.457 59 E N 1.251 121.535 120.200 0.140 0.000 2.307 59 E HA 0.062 4.442 4.350 0.049 0.000 0.280 59 E C -0.887 175.758 176.600 0.076 0.000 0.900 59 E CA -0.271 56.191 56.400 0.103 0.000 0.790 59 E CB 1.384 31.146 29.700 0.104 0.000 1.261 59 E HN 0.807 nan 8.360 nan 0.000 0.405 60 N N 2.183 120.920 118.700 0.061 0.000 2.732 60 N HA -0.339 4.431 4.740 0.049 0.000 0.250 60 N C 0.735 176.271 175.510 0.043 0.000 1.097 60 N CA 0.961 54.038 53.050 0.045 0.000 0.812 60 N CB -0.297 38.212 38.487 0.036 0.000 1.148 60 N HN 0.899 nan 8.380 nan 0.000 0.572 61 G N -1.557 107.276 108.800 0.055 0.000 2.231 61 G HA2 -0.211 3.779 3.960 0.049 0.000 0.206 61 G HA3 -0.211 3.779 3.960 0.049 0.000 0.206 61 G C -0.047 174.878 174.900 0.042 0.000 0.996 61 G CA 0.197 45.325 45.100 0.045 0.000 0.645 61 G HN 0.282 nan 8.290 nan 0.000 0.498 62 I N 1.829 122.431 120.570 0.053 0.000 2.437 62 I HA 0.505 4.705 4.170 0.049 0.000 0.298 62 I C 1.236 177.409 176.117 0.094 0.000 0.984 62 I CA -0.768 60.562 61.300 0.051 0.000 1.214 62 I CB 1.406 39.428 38.000 0.038 0.000 1.365 62 I HN 0.209 nan 8.210 nan 0.000 0.469 63 c N 3.739 122.394 118.600 0.092 0.000 2.689 63 c HA 0.283 4.883 4.570 0.049 0.000 0.409 63 c C 0.474 174.707 174.090 0.238 0.000 1.293 63 c CA -0.425 56.023 56.329 0.198 0.000 2.136 63 c CB -0.599 41.986 42.510 0.124 0.000 2.719 63 c HN 0.673 nan 8.230 nan 0.000 0.644 64 E N 0.424 120.817 120.200 0.322 0.000 2.263 64 E HA 0.255 4.635 4.350 0.049 0.000 0.268 64 E C -1.016 175.479 176.600 -0.175 0.000 0.884 64 E CA -0.276 56.157 56.400 0.054 0.000 0.766 64 E CB 1.573 31.312 29.700 0.065 0.000 1.196 64 E HN 0.726 nan 8.360 nan 0.000 0.416 65 E N 3.286 123.164 120.200 -0.536 0.000 2.249 65 E HA 0.360 4.740 4.350 0.049 0.000 0.280 65 E C -1.294 174.739 176.600 -0.945 0.000 1.016 65 E CA -0.351 55.488 56.400 -0.935 0.000 0.830 65 E CB 0.709 29.847 29.700 -0.937 0.000 1.081 65 E HN 0.254 nan 8.360 nan 0.000 0.395 66 F N 1.368 120.811 119.950 -0.845 0.000 2.540 66 F HA 0.330 4.886 4.527 0.049 0.000 0.317 66 F C -0.322 175.069 175.800 -0.683 0.000 1.104 66 F CA -0.715 56.801 58.000 -0.806 0.000 0.913 66 F CB 2.457 40.670 39.000 -1.312 0.000 1.170 66 F HN 0.238 nan 8.300 nan 0.000 0.450 67 S N 4.089 119.656 115.700 -0.221 0.000 2.539 67 S HA 0.555 5.054 4.470 0.049 0.000 0.235 67 S C -0.939 173.655 174.600 -0.010 0.000 1.326 67 S CA -0.468 57.659 58.200 -0.121 0.000 1.183 67 S CB 0.391 63.510 63.200 -0.135 0.000 1.073 67 S HN 0.276 nan 8.310 nan 0.000 0.480 68 L N 2.568 123.827 121.223 0.059 0.000 2.343 68 L HA 0.603 4.973 4.340 0.049 0.000 0.275 68 L C -0.459 176.498 176.870 0.144 0.000 1.056 68 L CA -0.443 54.463 54.840 0.109 0.000 0.804 68 L CB 0.702 42.834 42.059 0.121 0.000 1.203 68 L HN 0.454 nan 8.230 nan 0.000 0.440 69 I N 1.763 122.427 120.570 0.158 0.000 2.312 69 I HA 0.496 4.695 4.170 0.049 0.000 0.290 69 I C 0.710 176.899 176.117 0.120 0.000 1.008 69 I CA -0.079 61.330 61.300 0.182 0.000 1.226 69 I CB 1.091 39.224 38.000 0.223 0.000 1.371 69 I HN 0.583 nan 8.210 nan 0.000 0.468 70 G N 3.910 112.756 108.800 0.076 0.000 2.377 70 G HA2 0.574 4.564 3.960 0.049 0.000 0.299 70 G HA3 0.574 4.564 3.960 0.049 0.000 0.299 70 G C -0.490 174.511 174.900 0.168 0.000 1.150 70 G CA -0.361 44.834 45.100 0.158 0.000 0.847 70 G HN 0.473 nan 8.290 nan 0.000 0.501 71 T N 1.096 115.787 114.554 0.228 0.000 2.758 71 T HA 0.314 4.693 4.350 0.049 0.000 0.285 71 T C 0.224 175.057 174.700 0.221 0.000 0.981 71 T CA -0.641 61.575 62.100 0.193 0.000 0.965 71 T CB 1.561 70.501 68.868 0.120 0.000 0.927 71 T HN 0.544 nan 8.240 nan 0.000 0.448 72 K N 4.328 124.831 120.400 0.171 0.000 2.315 72 K HA 0.136 4.486 4.320 0.049 0.000 0.291 72 K C 0.112 176.623 176.600 -0.149 0.000 1.074 72 K CA -0.077 56.102 56.287 -0.180 0.000 0.936 72 K CB 0.257 32.618 32.500 -0.231 0.000 1.049 72 K HN 0.325 nan 8.250 nan 0.000 0.471 73 Q N 2.136 121.837 119.800 -0.165 0.000 2.193 73 Q HA 0.142 4.512 4.340 0.049 0.000 0.246 73 Q C -0.460 175.456 176.000 -0.139 0.000 0.959 73 Q CA -0.687 55.053 55.803 -0.105 0.000 0.904 73 Q CB 0.800 29.505 28.738 -0.055 0.000 1.238 73 Q HN 0.633 nan 8.270 nan 0.000 0.469 74 E N 0.789 120.933 120.200 -0.093 0.000 2.905 74 E HA 0.099 4.478 4.350 0.049 0.000 0.240 74 E C 0.143 176.680 176.600 -0.104 0.000 0.990 74 E CA 1.348 57.695 56.400 -0.089 0.000 0.954 74 E CB -0.304 29.361 29.700 -0.058 0.000 0.908 74 E HN 0.705 nan 8.360 nan 0.000 0.532 75 G N 4.656 113.381 108.800 -0.125 0.000 2.318 75 G HA2 -0.199 3.791 3.960 0.049 0.000 0.367 75 G HA3 -0.199 3.791 3.960 0.049 0.000 0.367 75 G C 0.127 174.916 174.900 -0.184 0.000 1.260 75 G CA -0.276 44.749 45.100 -0.124 0.000 1.055 75 G HN 0.493 nan 8.290 nan 0.000 0.484 76 N N 0.827 119.426 118.700 -0.168 0.000 2.362 76 N HA 0.207 4.977 4.740 0.049 0.000 0.204 76 N C 0.291 175.630 175.510 -0.284 0.000 1.166 76 N CA 0.863 53.788 53.050 -0.207 0.000 0.831 76 N CB 0.254 38.672 38.487 -0.115 0.000 1.008 76 N HN 0.583 nan 8.380 nan 0.000 0.472 77 T N 0.545 114.924 114.554 -0.291 0.000 2.767 77 T HA 0.335 4.715 4.350 0.049 0.000 0.288 77 T C -0.184 174.287 174.700 -0.383 0.000 0.963 77 T CA -0.196 61.745 62.100 -0.266 0.000 1.019 77 T CB 0.763 69.551 68.868 -0.135 0.000 0.923 77 T HN -0.009 nan 8.240 nan 0.000 0.468 78 Y N 0.828 120.942 120.300 -0.309 0.000 2.496 78 Y HA 0.517 5.084 4.550 0.030 0.000 0.331 78 Y C 0.439 176.320 175.900 -0.032 0.000 1.140 78 Y CA -0.964 56.989 58.100 -0.244 0.000 1.166 78 Y CB 1.373 39.519 38.460 -0.524 0.000 1.249 78 Y HN 0.517 nan 8.280 nan 0.000 0.479 79 D N 0.786 121.350 120.400 0.274 0.000 2.646 79 D HA 0.559 5.229 4.640 0.049 0.000 0.245 79 D C -1.460 175.004 176.300 0.274 0.000 1.099 79 D CA -0.251 53.897 54.000 0.247 0.000 0.849 79 D CB 2.565 43.452 40.800 0.144 0.000 1.448 79 D HN 0.310 nan 8.370 nan 0.000 0.489 80 V N 2.273 122.335 119.914 0.247 0.000 2.969 80 V HA 0.371 4.520 4.120 0.049 0.000 0.304 80 V C -1.526 174.670 176.094 0.171 0.000 1.192 80 V CA -0.770 61.645 62.300 0.192 0.000 0.962 80 V CB 2.395 34.309 31.823 0.150 0.000 1.045 80 V HN 0.580 nan 8.190 nan 0.000 0.428 81 N N 4.919 123.715 118.700 0.161 0.000 2.419 81 N HA 0.498 5.267 4.740 0.049 0.000 0.277 81 N C -1.863 173.785 175.510 0.229 0.000 1.006 81 N CA -0.067 53.079 53.050 0.160 0.000 0.923 81 N CB 1.649 40.210 38.487 0.122 0.000 1.140 81 N HN 0.829 nan 8.380 nan 0.000 0.488 82 Y N 2.866 123.182 120.300 0.026 0.000 2.232 82 Y HA 0.318 4.900 4.550 0.052 0.000 0.316 82 Y C -0.015 175.856 175.900 -0.048 0.000 1.345 82 Y CA 0.310 58.387 58.100 -0.037 0.000 1.315 82 Y CB -0.031 38.376 38.460 -0.090 0.000 1.295 82 Y HN 0.767 nan 8.280 nan 0.000 0.412 83 A N 2.647 125.152 122.820 -0.525 0.000 3.420 83 A HA 0.090 4.440 4.320 0.049 0.000 0.269 83 A C 1.592 179.130 177.584 -0.077 0.000 1.122 83 A CA 2.398 54.209 52.037 -0.376 0.000 1.023 83 A CB -2.077 16.635 19.000 -0.480 0.000 1.099 83 A HN 2.719 nan 8.150 nan 0.000 0.860 84 G N -1.791 107.004 108.800 -0.009 0.000 2.320 84 G HA2 0.342 4.331 3.960 0.049 0.000 0.274 84 G HA3 0.342 4.331 3.960 0.049 0.000 0.274 84 G C -0.659 174.297 174.900 0.093 0.000 1.324 84 G CA 0.161 45.289 45.100 0.047 0.000 0.957 84 G HN 1.120 nan 8.290 nan 0.000 0.481 85 N N 0.500 119.256 118.700 0.093 0.000 2.483 85 N HA 0.400 5.169 4.740 0.049 0.000 0.269 85 N C -0.967 174.629 175.510 0.142 0.000 1.209 85 N CA -0.207 52.908 53.050 0.109 0.000 0.969 85 N CB 0.496 39.032 38.487 0.082 0.000 1.173 85 N HN 0.514 nan 8.380 nan 0.000 0.475 86 N N 1.654 120.451 118.700 0.162 0.000 2.308 86 N HA 0.300 5.069 4.740 0.049 0.000 0.283 86 N C -1.604 174.039 175.510 0.223 0.000 1.105 86 N CA -0.434 52.729 53.050 0.188 0.000 0.840 86 N CB 2.140 40.755 38.487 0.214 0.000 1.633 86 N HN 0.495 nan 8.380 nan 0.000 0.476 87 K N 1.470 122.005 120.400 0.224 0.000 2.541 87 K HA 0.463 4.812 4.320 0.049 0.000 0.250 87 K C -1.395 175.395 176.600 0.317 0.000 0.950 87 K CA -0.575 55.857 56.287 0.242 0.000 0.805 87 K CB 1.599 34.169 32.500 0.115 0.000 1.166 87 K HN 0.491 nan 8.250 nan 0.000 0.430 88 F N 0.004 120.003 119.950 0.082 0.000 2.643 88 F HA 0.821 5.375 4.527 0.045 0.000 0.314 88 F C -1.529 174.354 175.800 0.139 0.000 1.096 88 F CA -1.370 56.676 58.000 0.077 0.000 0.953 88 F CB 1.164 40.194 39.000 0.050 0.000 1.345 88 F HN 0.143 nan 8.300 nan 0.000 0.468 89 V N 1.589 121.536 119.914 0.055 0.000 2.969 89 V HA 0.560 4.710 4.120 0.049 0.000 0.304 89 V C -1.586 174.567 176.094 0.098 0.000 1.192 89 V CA -0.854 61.442 62.300 -0.007 0.000 0.962 89 V CB 2.425 34.241 31.823 -0.012 0.000 1.045 89 V HN 0.873 nan 8.190 nan 0.000 0.428 90 V N 6.076 126.052 119.914 0.103 0.000 2.364 90 V HA 0.157 4.306 4.120 0.049 0.000 0.252 90 V C 1.417 177.564 176.094 0.088 0.000 1.075 90 V CA 0.672 63.038 62.300 0.110 0.000 1.033 90 V CB 0.423 32.292 31.823 0.076 0.000 1.116 90 V HN 1.009 nan 8.190 nan 0.000 0.488 91 S N 3.866 119.631 115.700 0.109 0.000 2.547 91 S HA 0.016 4.516 4.470 0.049 0.000 0.235 91 S C 0.065 174.781 174.600 0.193 0.000 0.980 91 S CA 0.698 58.959 58.200 0.101 0.000 0.941 91 S CB -0.323 62.916 63.200 0.064 0.000 0.763 91 S HN 0.864 nan 8.310 nan 0.000 0.532 92 Y N -1.266 119.042 120.300 0.014 0.000 2.721 92 Y HA 0.491 5.139 4.550 0.163 0.000 0.357 92 Y C -1.867 174.050 175.900 0.029 0.000 1.183 92 Y CA -0.929 57.181 58.100 0.016 0.000 1.231 92 Y CB -0.104 38.363 38.460 0.012 0.000 1.390 92 Y HN -0.067 nan 8.280 nan 0.000 0.488 93 A N 2.622 124.930 122.820 -0.854 0.000 2.606 93 A HA 0.897 5.246 4.320 0.049 0.000 0.293 93 A C -1.273 175.777 177.584 -0.889 0.000 1.082 93 A CA -0.098 51.523 52.037 -0.694 0.000 0.685 93 A CB 1.363 20.299 19.000 -0.107 0.000 1.284 93 A HN 1.674 nan 8.150 nan 0.000 0.408 94 S N -0.257 115.071 115.700 -0.619 0.000 2.705 94 S HA 0.559 5.058 4.470 0.049 0.000 0.280 94 S C 0.267 174.332 174.600 -0.890 0.000 1.174 94 S CA -0.213 57.652 58.200 -0.558 0.000 0.823 94 S CB 1.004 64.041 63.200 -0.272 0.000 1.162 94 S HN 0.627 nan 8.310 nan 0.000 0.487 95 E N 0.656 120.325 120.200 -0.884 0.000 2.150 95 E HA -0.072 4.307 4.350 0.049 0.000 0.193 95 E C 1.609 178.082 176.600 -0.211 0.000 0.985 95 E CA 1.738 57.515 56.400 -1.038 0.000 0.814 95 E CB -0.299 29.148 29.700 -0.422 0.000 0.752 95 E HN 0.835 nan 8.360 nan 0.000 0.466 96 T N -1.932 112.588 114.554 -0.057 0.000 3.054 96 T HA 0.390 4.770 4.350 0.049 0.000 0.259 96 T C 0.546 175.450 174.700 0.339 0.000 1.092 96 T CA 0.239 62.426 62.100 0.144 0.000 1.121 96 T CB 0.507 69.430 68.868 0.091 0.000 0.912 96 T HN 0.129 nan 8.240 nan 0.000 0.489 97 A N 0.238 123.256 122.820 0.330 0.000 2.569 97 A HA 0.813 5.162 4.320 0.049 0.000 0.290 97 A C -2.069 175.598 177.584 0.139 0.000 1.136 97 A CA -0.915 51.340 52.037 0.364 0.000 0.710 97 A CB 1.487 20.660 19.000 0.289 0.000 1.303 97 A HN 0.285 nan 8.150 nan 0.000 0.413 98 L N 0.972 122.164 121.223 -0.053 0.000 2.504 98 L HA 0.573 4.943 4.340 0.049 0.000 0.265 98 L C -1.507 175.369 176.870 0.011 0.000 0.975 98 L CA 0.070 54.782 54.840 -0.214 0.000 0.864 98 L CB 1.228 42.779 42.059 -0.847 0.000 1.212 98 L HN 0.597 nan 8.230 nan 0.000 0.416 99 I N 5.715 126.414 120.570 0.216 0.000 2.297 99 I HA 0.348 4.548 4.170 0.049 0.000 0.291 99 I C -0.185 176.049 176.117 0.194 0.000 1.033 99 I CA -0.250 61.214 61.300 0.274 0.000 1.253 99 I CB 1.214 39.422 38.000 0.345 0.000 1.396 99 I HN 0.458 nan 8.210 nan 0.000 0.476 100 I N 4.995 125.666 120.570 0.167 0.000 2.707 100 I HA 0.504 4.703 4.170 0.049 0.000 0.309 100 I C -0.422 175.773 176.117 0.131 0.000 1.001 100 I CA -0.131 61.263 61.300 0.158 0.000 1.129 100 I CB 2.188 40.286 38.000 0.165 0.000 1.308 100 I HN 0.431 nan 8.210 nan 0.000 0.466 101 S N 5.724 121.501 115.700 0.128 0.000 2.538 101 S HA 0.481 4.981 4.470 0.049 0.000 0.288 101 S C -0.838 173.833 174.600 0.119 0.000 1.108 101 S CA -0.735 57.506 58.200 0.068 0.000 0.971 101 S CB 1.522 64.736 63.200 0.022 0.000 1.041 101 S HN 0.712 nan 8.310 nan 0.000 0.483 102 N N 2.707 121.435 118.700 0.047 0.000 2.287 102 N HA 0.378 5.147 4.740 0.049 0.000 0.289 102 N C -1.650 173.842 175.510 -0.029 0.000 1.066 102 N CA -0.440 52.651 53.050 0.067 0.000 0.841 102 N CB 1.218 39.730 38.487 0.042 0.000 1.599 102 N HN 0.570 nan 8.380 nan 0.000 0.476 103 I N 2.740 123.320 120.570 0.015 0.000 2.306 103 I HA 0.197 4.396 4.170 0.049 0.000 0.288 103 I C 0.571 176.683 176.117 -0.010 0.000 1.036 103 I CA -0.696 60.592 61.300 -0.020 0.000 1.221 103 I CB 0.712 38.715 38.000 0.004 0.000 1.385 103 I HN 0.422 nan 8.210 nan 0.000 0.472 104 N N 5.946 124.602 118.700 -0.074 0.000 2.509 104 N HA 0.460 5.230 4.740 0.049 0.000 0.287 104 N C -1.322 174.190 175.510 0.004 0.000 1.121 104 N CA -0.289 52.749 53.050 -0.020 0.000 0.977 104 N CB 2.140 40.566 38.487 -0.101 0.000 1.167 104 N HN 0.258 nan 8.380 nan 0.000 0.476 105 V N 2.894 122.836 119.914 0.047 0.000 2.447 105 V HA 0.131 4.281 4.120 0.049 0.000 0.292 105 V C -0.430 175.693 176.094 0.049 0.000 1.021 105 V CA -0.999 61.322 62.300 0.035 0.000 0.850 105 V CB 1.202 33.046 31.823 0.035 0.000 1.005 105 V HN 0.800 nan 8.190 nan 0.000 0.426 106 D N 2.773 123.197 120.400 0.039 0.000 2.377 106 D HA 0.110 4.779 4.640 0.049 0.000 0.245 106 D C 0.623 176.937 176.300 0.023 0.000 1.196 106 D CA -0.624 53.399 54.000 0.038 0.000 0.962 106 D CB 0.930 41.752 40.800 0.037 0.000 1.127 106 D HN 0.556 nan 8.370 nan 0.000 0.471 107 E N -0.874 119.334 120.200 0.013 0.000 2.482 107 E HA -0.044 4.336 4.350 0.049 0.000 0.200 107 E C 0.105 176.710 176.600 0.008 0.000 1.147 107 E CA 0.437 56.842 56.400 0.008 0.000 0.912 107 E CB -0.131 29.567 29.700 -0.003 0.000 0.938 107 E HN 0.500 nan 8.360 nan 0.000 0.519 108 E N -1.292 118.915 120.200 0.010 0.000 2.743 108 E HA 0.143 4.522 4.350 0.049 0.000 0.222 108 E C 0.884 177.490 176.600 0.009 0.000 0.959 108 E CA 0.183 56.589 56.400 0.009 0.000 1.198 108 E CB 1.342 31.047 29.700 0.008 0.000 1.100 108 E HN 0.245 nan 8.360 nan 0.000 0.518 109 G N 2.252 111.059 108.800 0.012 0.000 2.162 109 G HA2 -0.223 3.766 3.960 0.049 0.000 0.260 109 G HA3 -0.223 3.766 3.960 0.049 0.000 0.260 109 G C -0.199 174.705 174.900 0.008 0.000 0.976 109 G CA 0.313 45.420 45.100 0.011 0.000 0.655 109 G HN 0.218 nan 8.290 nan 0.000 0.533 110 D N 0.586 120.990 120.400 0.008 0.000 2.424 110 D HA 0.324 4.994 4.640 0.049 0.000 0.244 110 D C 0.575 176.874 176.300 -0.002 0.000 1.134 110 D CA 0.379 54.381 54.000 0.003 0.000 0.881 110 D CB 1.108 41.910 40.800 0.004 0.000 1.191 110 D HN 0.338 nan 8.370 nan 0.000 0.445 111 K N 0.862 121.257 120.400 -0.010 0.000 2.172 111 K HA 0.383 4.732 4.320 0.049 0.000 0.276 111 K C -0.836 175.742 176.600 -0.036 0.000 1.013 111 K CA -0.246 56.030 56.287 -0.019 0.000 0.913 111 K CB 0.819 33.309 32.500 -0.017 0.000 1.055 111 K HN 0.290 nan 8.250 nan 0.000 0.461 112 T N 3.616 118.134 114.554 -0.060 0.000 3.032 112 T HA 0.287 4.667 4.350 0.049 0.000 0.312 112 T C -1.307 173.319 174.700 -0.124 0.000 1.078 112 T CA -0.647 61.397 62.100 -0.094 0.000 1.028 112 T CB 1.015 69.808 68.868 -0.125 0.000 1.091 112 T HN 0.530 nan 8.240 nan 0.000 0.457 113 I N 3.708 124.213 120.570 -0.109 0.000 2.377 113 I HA 0.727 4.927 4.170 0.049 0.000 0.293 113 I C -0.908 175.133 176.117 -0.127 0.000 0.987 113 I CA -0.499 60.736 61.300 -0.108 0.000 1.185 113 I CB 0.691 38.644 38.000 -0.079 0.000 1.341 113 I HN 0.684 nan 8.210 nan 0.000 0.455 114 M N 5.632 125.148 119.600 -0.140 0.000 2.658 114 M HA 0.608 5.117 4.480 0.049 0.000 0.295 114 M C -0.810 175.450 176.300 -0.067 0.000 1.248 114 M CA -0.614 54.613 55.300 -0.121 0.000 0.843 114 M CB 2.618 35.091 32.600 -0.213 0.000 1.749 114 M HN 0.632 nan 8.290 nan 0.000 0.464 115 T N -1.559 112.994 114.554 -0.001 0.000 2.912 115 T HA 0.872 5.251 4.350 0.049 0.000 0.299 115 T C -0.530 174.373 174.700 0.338 0.000 1.052 115 T CA -0.880 61.248 62.100 0.046 0.000 0.996 115 T CB 1.880 70.567 68.868 -0.301 0.000 1.070 115 T HN 0.881 nan 8.240 nan 0.000 0.465 116 G N 1.914 110.934 108.800 0.367 0.000 2.744 116 G HA2 0.530 4.519 3.960 0.049 0.000 0.286 116 G HA3 0.530 4.519 3.960 0.049 0.000 0.286 116 G C -1.373 173.679 174.900 0.254 0.000 1.497 116 G CA -0.729 44.541 45.100 0.285 0.000 1.070 116 G HN 0.808 nan 8.290 nan 0.000 0.539 117 L N 3.934 125.209 121.223 0.087 0.000 2.278 117 L HA 0.544 4.913 4.340 0.049 0.000 0.287 117 L C -0.639 176.274 176.870 0.071 0.000 1.072 117 L CA -0.778 54.081 54.840 0.032 0.000 0.819 117 L CB 0.535 42.407 42.059 -0.313 0.000 1.176 117 L HN 0.230 nan 8.230 nan 0.000 0.435 118 L N 5.051 126.318 121.223 0.073 0.000 2.331 118 L HA 0.881 5.251 4.340 0.049 0.000 0.275 118 L C 0.528 177.581 176.870 0.306 0.000 1.022 118 L CA -0.298 54.611 54.840 0.115 0.000 0.812 118 L CB 1.011 43.013 42.059 -0.095 0.000 1.257 118 L HN 0.758 nan 8.230 nan 0.000 0.435 119 G N 1.591 110.744 108.800 0.590 0.000 2.649 119 G HA2 0.432 4.422 3.960 0.049 0.000 0.290 119 G HA3 0.432 4.422 3.960 0.049 0.000 0.290 119 G C -1.331 173.848 174.900 0.465 0.000 1.426 119 G CA -0.696 44.814 45.100 0.683 0.000 0.794 119 G HN 0.415 nan 8.290 nan 0.000 0.483 120 K N 1.214 121.726 120.400 0.186 0.000 2.231 120 K HA 0.518 4.868 4.320 0.049 0.000 0.275 120 K C 0.702 177.332 176.600 0.049 0.000 1.105 120 K CA 0.338 56.615 56.287 -0.016 0.000 0.931 120 K CB 0.795 33.207 32.500 -0.147 0.000 1.296 120 K HN 1.481 nan 8.250 nan 0.000 0.446 121 G N 1.755 110.597 108.800 0.070 0.000 2.681 121 G HA2 -0.344 3.646 3.960 0.049 0.000 0.220 121 G HA3 -0.344 3.646 3.960 0.049 0.000 0.220 121 G C 0.785 175.733 174.900 0.080 0.000 1.353 121 G CA -0.089 45.048 45.100 0.061 0.000 0.872 121 G HN 0.525 nan 8.290 nan 0.000 0.557 122 T N -2.338 112.250 114.554 0.057 0.000 3.085 122 T HA 0.157 4.536 4.350 0.049 0.000 0.263 122 T C 0.622 175.363 174.700 0.069 0.000 1.127 122 T CA 1.568 63.700 62.100 0.054 0.000 1.103 122 T CB 0.025 68.912 68.868 0.031 0.000 0.921 122 T HN 0.488 nan 8.240 nan 0.000 0.510 123 D N 2.302 122.745 120.400 0.072 0.000 2.470 123 D HA 0.349 5.019 4.640 0.049 0.000 0.226 123 D C -0.573 175.786 176.300 0.099 0.000 1.196 123 D CA -0.276 53.769 54.000 0.075 0.000 0.979 123 D CB -0.004 40.830 40.800 0.056 0.000 1.059 123 D HN 0.387 nan 8.370 nan 0.000 0.515 124 I N 2.626 123.267 120.570 0.118 0.000 2.342 124 I HA 0.068 4.268 4.170 0.049 0.000 0.291 124 I C 0.877 177.048 176.117 0.090 0.000 1.010 124 I CA -0.776 60.602 61.300 0.130 0.000 1.308 124 I CB 0.775 38.889 38.000 0.189 0.000 1.400 124 I HN 0.061 nan 8.210 nan 0.000 0.488 125 E N 4.680 124.925 120.200 0.075 0.000 2.266 125 E HA 0.172 4.551 4.350 0.049 0.000 0.277 125 E C -0.187 176.433 176.600 0.034 0.000 1.018 125 E CA -0.496 55.936 56.400 0.052 0.000 0.840 125 E CB 1.067 30.797 29.700 0.050 0.000 1.082 125 E HN 0.460 nan 8.360 nan 0.000 0.395 126 D N 1.417 121.829 120.400 0.021 0.000 2.239 126 D HA -0.208 4.461 4.640 0.049 0.000 0.202 126 D C 1.504 177.802 176.300 -0.003 0.000 0.993 126 D CA 1.381 55.383 54.000 0.003 0.000 0.874 126 D CB 0.192 40.994 40.800 0.003 0.000 0.922 126 D HN 0.484 nan 8.370 nan 0.000 0.464 127 Q N 0.638 120.447 119.800 0.015 0.000 1.993 127 Q HA -0.135 4.235 4.340 0.049 0.000 0.202 127 Q C 1.451 177.454 176.000 0.005 0.000 0.984 127 Q CA 1.751 57.563 55.803 0.016 0.000 0.837 127 Q CB -0.222 28.541 28.738 0.042 0.000 0.902 127 Q HN 0.224 nan 8.270 nan 0.000 0.423 128 D N -0.013 120.418 120.400 0.051 0.000 2.123 128 D HA -0.172 4.497 4.640 0.049 0.000 0.196 128 D C 1.762 178.043 176.300 -0.032 0.000 0.992 128 D CA 0.782 54.819 54.000 0.062 0.000 0.833 128 D CB -0.424 40.479 40.800 0.172 0.000 0.954 128 D HN 0.239 nan 8.370 nan 0.000 0.455 129 L N 1.299 122.489 121.223 -0.055 0.000 2.046 129 L HA -0.147 4.223 4.340 0.049 0.000 0.208 129 L C 1.856 178.681 176.870 -0.075 0.000 1.077 129 L CA 1.831 56.587 54.840 -0.140 0.000 0.747 129 L CB -0.449 41.489 42.059 -0.203 0.000 0.896 129 L HN -0.061 nan 8.230 nan 0.000 0.432 130 E N 0.160 120.321 120.200 -0.065 0.000 2.110 130 E HA -0.183 4.196 4.350 0.049 0.000 0.193 130 E C 2.059 178.603 176.600 -0.092 0.000 0.988 130 E CA 0.745 57.109 56.400 -0.061 0.000 0.804 130 E CB 0.027 29.696 29.700 -0.051 0.000 0.745 130 E HN 0.483 nan 8.360 nan 0.000 0.458 131 K N 0.521 120.832 120.400 -0.148 0.000 2.002 131 K HA -0.127 4.222 4.320 0.049 0.000 0.209 131 K C 2.106 178.571 176.600 -0.225 0.000 1.048 131 K CA 0.724 56.844 56.287 -0.279 0.000 0.930 131 K CB -1.055 31.076 32.500 -0.614 0.000 0.714 131 K HN 0.171 nan 8.250 nan 0.000 0.438 132 F N 2.712 122.492 119.950 -0.283 0.000 2.091 132 F HA -0.264 4.286 4.527 0.039 0.000 0.299 132 F C 2.109 177.815 175.800 -0.157 0.000 1.103 132 F CA 1.762 59.641 58.000 -0.202 0.000 1.228 132 F CB -0.028 38.862 39.000 -0.182 0.000 0.984 132 F HN -0.049 nan 8.300 nan 0.000 0.477 133 K N 0.144 120.514 120.400 -0.049 0.000 2.032 133 K HA -0.273 4.076 4.320 0.049 0.000 0.209 133 K C 2.184 178.660 176.600 -0.208 0.000 1.048 133 K CA 1.917 58.133 56.287 -0.119 0.000 0.927 133 K CB -0.449 32.040 32.500 -0.019 0.000 0.712 133 K HN 0.476 nan 8.250 nan 0.000 0.441 134 E N 0.659 120.755 120.200 -0.173 0.000 2.049 134 E HA -0.213 4.166 4.350 0.049 0.000 0.198 134 E C 1.904 178.385 176.600 -0.199 0.000 1.007 134 E CA 1.581 57.886 56.400 -0.159 0.000 0.809 134 E CB 0.071 29.686 29.700 -0.141 0.000 0.749 134 E HN 0.034 nan 8.360 nan 0.000 0.450 135 V N 0.811 120.569 119.914 -0.259 0.000 2.490 135 V HA -0.234 3.916 4.120 0.049 0.000 0.250 135 V C 2.350 178.257 176.094 -0.311 0.000 1.061 135 V CA 2.084 64.229 62.300 -0.257 0.000 1.064 135 V CB -0.649 31.032 31.823 -0.237 0.000 0.670 135 V HN 0.406 nan 8.190 nan 0.000 0.461 136 T N -0.435 113.835 114.554 -0.472 0.000 2.708 136 T HA -0.221 4.158 4.350 0.049 0.000 0.266 136 T C 2.017 176.578 174.700 -0.232 0.000 1.037 136 T CA 1.733 63.576 62.100 -0.427 0.000 1.146 136 T CB -0.234 68.313 68.868 -0.534 0.000 0.865 136 T HN 0.413 nan 8.240 nan 0.000 0.435 137 R N 1.246 121.628 120.500 -0.197 0.000 2.088 137 R HA -0.167 4.202 4.340 0.049 0.000 0.232 137 R C 2.288 178.522 176.300 -0.110 0.000 1.136 137 R CA 2.090 58.114 56.100 -0.126 0.000 0.926 137 R CB -0.285 29.950 30.300 -0.108 0.000 0.837 137 R HN 0.499 nan 8.270 nan 0.000 0.429 138 E N 0.092 120.223 120.200 -0.116 0.000 2.219 138 E HA -0.189 4.190 4.350 0.049 0.000 0.198 138 E C 1.482 178.029 176.600 -0.087 0.000 0.998 138 E CA 1.024 57.369 56.400 -0.092 0.000 0.818 138 E CB -0.183 29.461 29.700 -0.092 0.000 0.741 138 E HN 0.415 nan 8.360 nan 0.000 0.477 139 N N -0.257 118.378 118.700 -0.109 0.000 2.461 139 N HA -0.023 4.747 4.740 0.049 0.000 0.188 139 N C 0.933 176.394 175.510 -0.080 0.000 1.134 139 N CA 0.931 53.925 53.050 -0.094 0.000 0.878 139 N CB 0.949 39.368 38.487 -0.113 0.000 0.972 139 N HN 0.327 nan 8.380 nan 0.000 0.456 140 G N 0.917 109.671 108.800 -0.077 0.000 2.148 140 G HA2 -0.274 3.715 3.960 0.049 0.000 0.254 140 G HA3 -0.274 3.715 3.960 0.049 0.000 0.254 140 G C 0.083 174.947 174.900 -0.060 0.000 0.981 140 G CA -0.081 44.982 45.100 -0.061 0.000 0.670 140 G HN 0.318 nan 8.290 nan 0.000 0.528 141 I N 1.468 121.994 120.570 -0.075 0.000 2.396 141 I HA 0.327 4.526 4.170 0.049 0.000 0.292 141 I C -1.789 174.296 176.117 -0.053 0.000 0.999 141 I CA -2.488 58.774 61.300 -0.064 0.000 1.310 141 I CB 1.287 39.239 38.000 -0.080 0.000 1.404 141 I HN -0.168 nan 8.210 nan 0.000 0.496 142 P HA -0.044 nan 4.420 nan 0.000 0.265 142 P C 0.532 177.824 177.300 -0.013 0.000 1.193 142 P CA 0.082 63.170 63.100 -0.020 0.000 0.765 142 P CB 0.561 32.257 31.700 -0.007 0.000 0.823 143 E N 2.417 122.609 120.200 -0.013 0.000 2.204 143 E HA -0.238 4.141 4.350 0.049 0.000 0.195 143 E C 0.741 177.360 176.600 0.033 0.000 0.990 143 E CA 1.096 57.497 56.400 0.001 0.000 0.821 143 E CB 0.186 29.884 29.700 -0.004 0.000 0.750 143 E HN 0.478 nan 8.360 nan 0.000 0.477 144 E N -0.245 119.970 120.200 0.025 0.000 2.511 144 E HA -0.039 4.340 4.350 0.049 0.000 0.196 144 E C 0.463 177.089 176.600 0.043 0.000 1.066 144 E CA 0.491 56.912 56.400 0.035 0.000 0.871 144 E CB -0.269 29.446 29.700 0.024 0.000 0.863 144 E HN 0.278 nan 8.360 nan 0.000 0.520 145 N N 0.586 119.314 118.700 0.046 0.000 2.251 145 N HA 0.215 4.984 4.740 0.049 0.000 0.217 145 N C -0.507 175.057 175.510 0.090 0.000 1.124 145 N CA -0.199 52.883 53.050 0.052 0.000 0.843 145 N CB 0.468 38.971 38.487 0.028 0.000 1.024 145 N HN 0.154 nan 8.380 nan 0.000 0.501 146 I N 1.464 122.111 120.570 0.129 0.000 2.385 146 I HA 0.339 4.539 4.170 0.049 0.000 0.294 146 I C -0.225 175.991 176.117 0.164 0.000 0.988 146 I CA -0.748 60.677 61.300 0.207 0.000 1.265 146 I CB 1.445 39.621 38.000 0.292 0.000 1.388 146 I HN -0.281 nan 8.210 nan 0.000 0.480 147 V N 4.214 124.220 119.914 0.153 0.000 3.087 147 V HA 0.271 4.421 4.120 0.049 0.000 0.306 147 V C -0.286 175.813 176.094 0.007 0.000 1.187 147 V CA -1.002 61.351 62.300 0.088 0.000 0.999 147 V CB 2.129 33.983 31.823 0.051 0.000 1.049 147 V HN 0.765 nan 8.190 nan 0.000 0.431 148 N N 1.604 120.260 118.700 -0.073 0.000 2.452 148 N HA 0.162 4.931 4.740 0.049 0.000 0.266 148 N C -0.002 175.419 175.510 -0.148 0.000 1.175 148 N CA 0.194 53.082 53.050 -0.270 0.000 0.945 148 N CB 1.388 39.740 38.487 -0.225 0.000 1.063 148 N HN 0.729 nan 8.380 nan 0.000 0.472 149 I N 4.742 125.208 120.570 -0.174 0.000 4.187 149 I HA 0.114 4.314 4.170 0.049 0.000 0.326 149 I C 1.696 177.896 176.117 0.138 0.000 1.302 149 I CA -0.184 61.108 61.300 -0.014 0.000 1.196 149 I CB -0.068 37.882 38.000 -0.084 0.000 1.095 149 I HN 0.593 nan 8.210 nan 0.000 0.411 150 I N 0.931 121.511 120.570 0.016 0.000 2.315 150 I HA -0.224 3.975 4.170 0.049 0.000 0.248 150 I C 2.294 178.436 176.117 0.042 0.000 1.117 150 I CA 1.691 63.034 61.300 0.071 0.000 1.404 150 I CB -0.518 37.478 38.000 -0.005 0.000 1.071 150 I HN 0.340 nan 8.210 nan 0.000 0.419 151 E N 0.271 120.471 120.200 -0.000 0.000 2.204 151 E HA -0.313 4.067 4.350 0.049 0.000 0.195 151 E C 2.295 178.899 176.600 0.006 0.000 0.990 151 E CA 0.918 57.313 56.400 -0.008 0.000 0.821 151 E CB -0.074 29.616 29.700 -0.017 0.000 0.750 151 E HN 0.455 nan 8.360 nan 0.000 0.477 152 R N 1.361 121.900 120.500 0.064 0.000 2.090 152 R HA -0.091 4.279 4.340 0.049 0.000 0.228 152 R C 0.435 176.693 176.300 -0.071 0.000 1.110 152 R CA 1.076 57.224 56.100 0.081 0.000 0.973 152 R CB -0.343 30.111 30.300 0.256 0.000 0.869 152 R HN -0.038 nan 8.270 nan 0.000 0.440 153 D N 1.366 121.669 120.400 -0.163 0.000 2.419 153 D HA -0.089 4.581 4.640 0.049 0.000 0.281 153 D C -0.534 175.516 176.300 -0.417 0.000 1.398 153 D CA 0.372 53.991 54.000 -0.636 0.000 1.047 153 D CB 0.270 40.809 40.800 -0.435 0.000 1.115 153 D HN 0.413 nan 8.370 nan 0.000 0.540 154 D N 1.432 121.577 120.400 -0.425 0.000 2.402 154 D HA 0.023 4.693 4.640 0.049 0.000 0.216 154 D C 0.220 176.325 176.300 -0.325 0.000 1.128 154 D CA -0.440 53.392 54.000 -0.282 0.000 0.833 154 D CB -0.912 39.779 40.800 -0.181 0.000 0.971 154 D HN 0.144 nan 8.370 nan 0.000 0.503 155 c N 1.433 119.752 118.600 -0.468 0.000 2.595 155 c HA 0.420 5.020 4.570 0.049 0.000 0.384 155 c C -1.845 171.877 174.090 -0.612 0.000 1.289 155 c CA -0.966 55.015 56.329 -0.581 0.000 2.372 155 c CB 0.404 42.475 42.510 -0.731 0.000 2.593 155 c HN 0.212 nan 8.230 nan 0.000 0.639 156 P HA 0.300 nan 4.420 nan 0.000 0.271 156 P C -0.383 176.692 177.300 -0.375 0.000 1.218 156 P CA 0.263 63.079 63.100 -0.473 0.000 0.780 156 P CB 0.429 31.921 31.700 -0.346 0.000 0.901 157 A N 0.000 122.725 122.820 -0.158 0.000 2.254 157 A HA 0.000 4.349 4.320 0.049 0.000 0.244 157 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 157 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486