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 3hv1_1_B DATA FIRST_RESID 28 DATA SEQUENCE SHFATQKDQW QTYTKEKKIK IGFDATFVPX GYEEKDGSYI GFDIDLANAV DATA SEQUENCE FKLYGIDVEW QAIDWDXKET ELKNGTIDLI WNGYSVTDER KQSADFTEPY DATA SEQUENCE XVNEQVLVTK KSSGIDSVAG XAGKTLGAQA GSSGYDAFNA SPKILKDVVA DATA SEQUENCE NQKVVQYSTF TQALIDLNSG RIDGLLIDRV YANYYLEKSG VLDQYNVXPA DATA SEQUENCE GYEGESFAVG ARKVDKTLIK KINQGFETLY KNGEFQKISN KWFGEDVATD DATA SEQUENCE QVKXXXXXXX XXH 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.443 174.600 -0.262 0.000 1.055 28 S CA 0.000 58.095 58.200 -0.176 0.000 1.107 28 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 29 H N 3.277 122.142 119.070 -0.342 0.000 2.518 29 H HA 0.085 4.641 4.556 0.001 0.000 0.289 29 H C 0.291 175.092 175.328 -0.878 0.000 1.051 29 H CA 1.349 56.986 56.048 -0.686 0.000 1.280 29 H CB 0.014 29.139 29.762 -1.062 0.000 1.380 29 H HN 0.574 nan 8.280 nan 0.000 0.566 30 F N -0.968 119.037 119.950 0.091 0.000 2.698 30 F HA 0.391 4.919 4.527 0.001 0.000 0.304 30 F C 1.922 177.731 175.800 0.014 0.000 1.108 30 F CA -0.038 57.991 58.000 0.049 0.000 1.263 30 F CB 0.054 39.079 39.000 0.042 0.000 1.013 30 F HN -0.010 nan 8.300 nan 0.000 0.532 31 A N 0.524 123.384 122.820 0.066 0.000 1.892 31 A HA -0.276 4.045 4.320 0.001 0.000 0.218 31 A C 2.413 180.021 177.584 0.039 0.000 1.188 31 A CA 2.686 54.738 52.037 0.026 0.000 0.631 31 A CB -1.326 17.656 19.000 -0.031 0.000 0.822 31 A HN 0.424 nan 8.150 nan 0.000 0.447 32 T N -2.427 112.156 114.554 0.048 0.000 3.025 32 T HA -0.130 4.220 4.350 0.001 0.000 0.270 32 T C 1.425 176.170 174.700 0.075 0.000 1.126 32 T CA 1.544 63.678 62.100 0.057 0.000 1.105 32 T CB -0.351 68.545 68.868 0.047 0.000 0.884 32 T HN 0.651 nan 8.240 nan 0.000 0.522 33 Q N 0.258 120.122 119.800 0.106 0.000 2.319 33 Q HA 0.247 4.587 4.340 0.001 0.000 0.202 33 Q C 0.031 176.071 176.000 0.067 0.000 0.896 33 Q CA 0.190 56.051 55.803 0.097 0.000 0.942 33 Q CB 0.391 29.212 28.738 0.138 0.000 1.083 33 Q HN 0.563 nan 8.270 nan 0.000 0.510 34 K N 0.520 120.955 120.400 0.058 0.000 2.350 34 K HA 0.200 4.521 4.320 0.001 0.000 0.241 34 K C -0.873 175.742 176.600 0.026 0.000 0.994 34 K CA -0.880 55.427 56.287 0.035 0.000 0.839 34 K CB 1.321 33.836 32.500 0.026 0.000 1.244 34 K HN -0.162 nan 8.250 nan 0.000 0.443 35 D N 2.130 122.546 120.400 0.026 0.000 2.338 35 D HA -0.016 4.625 4.640 0.001 0.000 0.255 35 D C -0.329 175.972 176.300 0.002 0.000 1.237 35 D CA 0.435 54.462 54.000 0.045 0.000 0.883 35 D CB 0.836 41.668 40.800 0.052 0.000 1.087 35 D HN 0.395 nan 8.370 nan 0.000 0.485 36 Q N 3.535 123.295 119.800 -0.067 0.000 2.201 36 Q HA 0.023 4.364 4.340 0.001 0.000 0.217 36 Q C 1.344 177.031 176.000 -0.521 0.000 0.860 36 Q CA -0.610 54.978 55.803 -0.358 0.000 0.984 36 Q CB 0.660 29.021 28.738 -0.629 0.000 1.095 36 Q HN 0.684 nan 8.270 nan 0.000 0.477 37 W N 1.769 122.933 121.300 -0.226 0.000 2.318 37 W HA -0.267 4.394 4.660 0.001 0.000 0.313 37 W C 1.055 177.514 176.519 -0.100 0.000 1.221 37 W CA 1.663 58.981 57.345 -0.045 0.000 1.266 37 W CB 0.151 29.620 29.460 0.014 0.000 1.150 37 W HN 0.316 nan 8.180 nan 0.000 0.496 38 Q N -0.533 119.196 119.800 -0.118 0.000 2.291 38 Q HA -0.156 4.185 4.340 0.001 0.000 0.206 38 Q C 1.992 177.827 176.000 -0.274 0.000 0.976 38 Q CA 1.954 57.642 55.803 -0.192 0.000 0.875 38 Q CB -0.299 28.407 28.738 -0.053 0.000 0.927 38 Q HN 0.222 nan 8.270 nan 0.000 0.450 39 T N -0.152 114.188 114.554 -0.357 0.000 2.814 39 T HA -0.087 4.264 4.350 0.001 0.000 0.254 39 T C 1.284 175.780 174.700 -0.340 0.000 1.037 39 T CA 0.890 62.776 62.100 -0.357 0.000 1.143 39 T CB -0.254 68.349 68.868 -0.442 0.000 0.866 39 T HN 0.266 nan 8.240 nan 0.000 0.431 40 Y N 2.309 122.437 120.300 -0.286 0.000 2.165 40 Y HA -0.152 4.399 4.550 0.001 0.000 0.286 40 Y C 3.087 178.729 175.900 -0.431 0.000 1.155 40 Y CA 1.159 59.047 58.100 -0.353 0.000 1.164 40 Y CB -1.764 36.460 38.460 -0.395 0.000 0.978 40 Y HN 0.360 nan 8.280 nan 0.000 0.513 41 T N -1.700 112.572 114.554 -0.471 0.000 2.821 41 T HA -0.179 4.171 4.350 0.001 0.000 0.267 41 T C 1.901 176.471 174.700 -0.216 0.000 1.046 41 T CA 1.479 63.325 62.100 -0.423 0.000 1.139 41 T CB -0.270 68.253 68.868 -0.575 0.000 0.871 41 T HN 0.322 nan 8.240 nan 0.000 0.454 42 K N 1.103 121.385 120.400 -0.198 0.000 2.062 42 K HA -0.026 4.295 4.320 0.001 0.000 0.205 42 K C 2.237 178.778 176.600 -0.099 0.000 1.051 42 K CA 1.225 57.438 56.287 -0.124 0.000 0.941 42 K CB -0.042 32.388 32.500 -0.116 0.000 0.719 42 K HN 0.448 nan 8.250 nan 0.000 0.440 43 E N 0.486 120.622 120.200 -0.108 0.000 2.435 43 E HA -0.033 4.317 4.350 0.001 0.000 0.195 43 E C -0.478 176.078 176.600 -0.074 0.000 1.029 43 E CA 0.184 56.536 56.400 -0.080 0.000 0.865 43 E CB 0.252 29.908 29.700 -0.073 0.000 0.833 43 E HN 0.183 nan 8.360 nan 0.000 0.510 44 K N 0.832 121.179 120.400 -0.087 0.000 3.096 44 K HA -0.239 4.082 4.320 0.001 0.000 0.266 44 K C -0.794 175.753 176.600 -0.089 0.000 1.043 44 K CA 0.946 57.188 56.287 -0.075 0.000 0.758 44 K CB -1.637 30.834 32.500 -0.047 0.000 1.260 44 K HN 0.242 nan 8.250 nan 0.000 0.481 45 K N -0.730 119.600 120.400 -0.117 0.000 2.610 45 K HA 0.660 4.981 4.320 0.001 0.000 0.278 45 K C -1.392 175.074 176.600 -0.224 0.000 0.964 45 K CA -1.148 55.039 56.287 -0.168 0.000 0.859 45 K CB 1.848 34.276 32.500 -0.120 0.000 1.434 45 K HN 0.075 nan 8.250 nan 0.000 0.410 46 I N 0.766 121.099 120.570 -0.395 0.000 2.752 46 I HA 0.360 4.531 4.170 0.001 0.000 0.295 46 I C -1.683 174.136 176.117 -0.497 0.000 1.219 46 I CA -0.861 60.114 61.300 -0.543 0.000 1.030 46 I CB 2.354 39.761 38.000 -0.987 0.000 1.259 46 I HN 0.644 nan 8.210 nan 0.000 0.423 47 K N 7.589 127.763 120.400 -0.377 0.000 2.185 47 K HA 0.629 4.950 4.320 0.001 0.000 0.269 47 K C -1.206 175.208 176.600 -0.310 0.000 0.987 47 K CA -0.493 55.617 56.287 -0.295 0.000 0.865 47 K CB 1.784 34.196 32.500 -0.146 0.000 1.090 47 K HN 0.440 nan 8.250 nan 0.000 0.450 48 I N 1.613 121.967 120.570 -0.360 0.000 2.466 48 I HA 0.263 4.433 4.170 0.001 0.000 0.289 48 I C 0.370 176.507 176.117 0.032 0.000 1.026 48 I CA -0.881 60.261 61.300 -0.264 0.000 1.078 48 I CB 2.103 39.722 38.000 -0.636 0.000 1.249 48 I HN 0.642 nan 8.210 nan 0.000 0.429 49 G N 5.629 114.533 108.800 0.173 0.000 2.400 49 G HA2 0.698 4.659 3.960 0.001 0.000 0.301 49 G HA3 0.698 4.659 3.960 0.001 0.000 0.301 49 G C -1.025 174.232 174.900 0.595 0.000 1.154 49 G CA -0.273 45.026 45.100 0.331 0.000 0.852 49 G HN 0.640 nan 8.290 nan 0.000 0.511 50 F N -0.331 119.789 119.950 0.284 0.000 2.686 50 F HA 0.561 5.089 4.527 0.001 0.000 0.311 50 F C -1.364 174.475 175.800 0.064 0.000 1.128 50 F CA -1.568 56.563 58.000 0.219 0.000 0.946 50 F CB 1.905 40.971 39.000 0.110 0.000 1.336 50 F HN 0.395 nan 8.300 nan 0.000 0.457 51 D N 2.003 122.197 120.400 -0.343 0.000 2.365 51 D HA 0.370 5.011 4.640 0.001 0.000 0.237 51 D C 0.967 177.046 176.300 -0.369 0.000 1.190 51 D CA 0.091 53.825 54.000 -0.444 0.000 0.867 51 D CB 1.614 41.945 40.800 -0.782 0.000 1.050 51 D HN 0.865 nan 8.370 nan 0.000 0.491 52 A N 3.050 125.531 122.820 -0.564 0.000 2.234 52 A HA -0.122 4.198 4.320 0.001 0.000 0.216 52 A C 1.749 179.351 177.584 0.031 0.000 1.167 52 A CA 1.784 53.622 52.037 -0.332 0.000 0.698 52 A CB -0.526 18.278 19.000 -0.327 0.000 0.779 52 A HN 0.629 nan 8.150 nan 0.000 0.475 53 T N -5.138 109.423 114.554 0.012 0.000 3.054 53 T HA 0.234 4.584 4.350 0.001 0.000 0.255 53 T C 0.283 175.063 174.700 0.133 0.000 1.035 53 T CA -0.335 61.812 62.100 0.078 0.000 0.941 53 T CB -0.257 68.625 68.868 0.022 0.000 1.026 53 T HN 0.148 nan 8.240 nan 0.000 0.533 54 F N 4.338 124.244 119.950 -0.074 0.000 2.651 54 F HA 0.480 5.008 4.527 0.001 0.000 0.347 54 F C -0.161 175.569 175.800 -0.116 0.000 1.284 54 F CA -2.261 55.673 58.000 -0.109 0.000 1.175 54 F CB -0.824 38.050 39.000 -0.211 0.000 1.542 54 F HN -0.094 nan 8.300 nan 0.000 0.661 55 V N 8.182 128.067 119.914 -0.049 0.000 2.614 55 V HA 0.276 4.397 4.120 0.001 0.000 0.291 55 V C -1.689 174.159 176.094 -0.409 0.000 1.049 55 V CA -0.871 61.067 62.300 -0.604 0.000 1.038 55 V CB 0.877 32.265 31.823 -0.726 0.000 0.980 55 V HN 0.543 nan 8.190 nan 0.000 0.481 59 Y N -0.961 119.284 120.300 -0.093 0.000 2.670 59 Y HA 0.800 5.350 4.550 0.001 0.000 0.334 59 Y C -0.651 175.365 175.900 0.192 0.000 1.185 59 Y CA -1.525 56.634 58.100 0.098 0.000 1.053 59 Y CB 1.442 39.915 38.460 0.021 0.000 1.298 59 Y HN 0.479 nan 8.280 nan 0.000 0.459 60 E N 2.091 122.504 120.200 0.354 0.000 2.167 60 E HA 0.162 4.512 4.350 0.001 0.000 0.284 60 E C -0.661 176.096 176.600 0.263 0.000 1.016 60 E CA -0.508 56.097 56.400 0.341 0.000 0.817 60 E CB 0.854 30.783 29.700 0.380 0.000 1.080 60 E HN 0.568 nan 8.360 nan 0.000 0.397 61 E N 2.986 123.258 120.200 0.120 0.000 2.369 61 E HA 0.043 4.394 4.350 0.001 0.000 0.255 61 E C 0.647 177.321 176.600 0.123 0.000 1.172 61 E CA 0.063 56.553 56.400 0.151 0.000 0.932 61 E CB 0.890 30.624 29.700 0.057 0.000 1.040 61 E HN 0.509 nan 8.360 nan 0.000 0.454 62 K N 0.493 120.965 120.400 0.120 0.000 2.103 62 K HA -0.202 4.119 4.320 0.001 0.000 0.207 62 K C 1.075 177.704 176.600 0.048 0.000 1.048 62 K CA 1.816 58.153 56.287 0.084 0.000 0.930 62 K CB -0.058 32.488 32.500 0.078 0.000 0.716 62 K HN 0.398 nan 8.250 nan 0.000 0.444 63 D N -1.170 119.248 120.400 0.031 0.000 2.363 63 D HA 0.015 4.656 4.640 0.001 0.000 0.226 63 D C 1.063 177.349 176.300 -0.023 0.000 1.020 63 D CA 0.769 54.770 54.000 0.002 0.000 0.892 63 D CB 0.241 41.036 40.800 -0.008 0.000 0.900 63 D HN 0.277 nan 8.370 nan 0.000 0.531 64 G N -0.126 108.664 108.800 -0.018 0.000 2.195 64 G HA2 -0.288 3.672 3.960 0.001 0.000 0.246 64 G HA3 -0.288 3.672 3.960 0.001 0.000 0.246 64 G C 0.461 175.251 174.900 -0.182 0.000 0.984 64 G CA 0.303 45.363 45.100 -0.066 0.000 0.633 64 G HN 0.832 nan 8.290 nan 0.000 0.525 65 S N -0.096 115.515 115.700 -0.150 0.000 2.603 65 S HA 0.642 5.113 4.470 0.001 0.000 0.268 65 S C -0.263 174.239 174.600 -0.164 0.000 1.317 65 S CA -0.467 57.601 58.200 -0.220 0.000 1.012 65 S CB 1.157 64.272 63.200 -0.141 0.000 0.926 65 S HN 0.435 nan 8.310 nan 0.000 0.539 66 Y N 1.799 121.980 120.300 -0.199 0.000 2.353 66 Y HA 0.599 5.150 4.550 0.001 0.000 0.340 66 Y C 0.411 175.986 175.900 -0.543 0.000 0.972 66 Y CA -1.811 56.077 58.100 -0.353 0.000 1.157 66 Y CB 0.314 38.527 38.460 -0.413 0.000 1.157 66 Y HN 0.742 nan 8.280 nan 0.000 0.495 67 I N -0.055 120.214 120.570 -0.501 0.000 3.145 67 I HA 1.104 5.275 4.170 0.001 0.000 0.313 67 I C 0.089 175.729 176.117 -0.795 0.000 1.122 67 I CA -1.107 59.876 61.300 -0.529 0.000 0.987 67 I CB 2.709 40.542 38.000 -0.277 0.000 1.236 67 I HN 0.606 nan 8.210 nan 0.000 0.453 68 G N 1.229 109.569 108.800 -0.766 0.000 2.361 68 G HA2 0.059 4.020 3.960 0.001 0.000 0.305 68 G HA3 0.059 4.020 3.960 0.001 0.000 0.305 68 G C -0.739 173.186 174.900 -1.625 0.000 1.367 68 G CA -0.233 44.046 45.100 -1.369 0.000 0.951 68 G HN 0.861 nan 8.290 nan 0.000 0.615 69 F N 0.604 119.388 119.950 -1.943 0.000 2.069 69 F HA -0.000 4.527 4.527 0.001 0.000 0.298 69 F C 2.228 177.623 175.800 -0.674 0.000 1.113 69 F CA 2.681 59.875 58.000 -1.343 0.000 1.214 69 F CB 0.048 38.592 39.000 -0.760 0.000 0.978 69 F HN 0.405 nan 8.300 nan 0.000 0.474 70 D N 0.494 120.537 120.400 -0.595 0.000 2.178 70 D HA -0.163 4.478 4.640 0.001 0.000 0.201 70 D C 2.486 178.294 176.300 -0.820 0.000 0.980 70 D CA 1.172 54.828 54.000 -0.574 0.000 0.842 70 D CB -0.190 40.470 40.800 -0.233 0.000 0.948 70 D HN 0.268 nan 8.370 nan 0.000 0.472 71 I N 1.360 121.367 120.570 -0.939 0.000 2.142 71 I HA -0.212 3.959 4.170 0.001 0.000 0.240 71 I C 1.843 177.624 176.117 -0.560 0.000 1.078 71 I CA 1.257 61.910 61.300 -1.077 0.000 1.343 71 I CB -0.907 36.387 38.000 -1.177 0.000 1.046 71 I HN -0.070 nan 8.210 nan 0.000 0.405 72 D N 0.948 121.042 120.400 -0.510 0.000 2.097 72 D HA -0.154 4.487 4.640 0.001 0.000 0.195 72 D C 2.369 178.467 176.300 -0.338 0.000 0.989 72 D CA 0.840 54.658 54.000 -0.304 0.000 0.827 72 D CB -0.362 40.346 40.800 -0.154 0.000 0.966 72 D HN 0.211 nan 8.370 nan 0.000 0.456 73 L N 0.553 121.437 121.223 -0.564 0.000 1.970 73 L HA -0.235 4.105 4.340 0.001 0.000 0.212 73 L C 2.251 178.944 176.870 -0.295 0.000 1.071 73 L CA 1.764 56.328 54.840 -0.459 0.000 0.751 73 L CB -0.319 41.350 42.059 -0.650 0.000 0.889 73 L HN -0.005 nan 8.230 nan 0.000 0.432 74 A N -0.216 122.214 122.820 -0.650 0.000 1.933 74 A HA -0.234 4.087 4.320 0.001 0.000 0.218 74 A C 1.898 179.427 177.584 -0.092 0.000 1.175 74 A CA 1.882 53.466 52.037 -0.755 0.000 0.628 74 A CB -0.671 17.558 19.000 -1.284 0.000 0.814 74 A HN 0.563 nan 8.150 nan 0.000 0.444 75 N N 0.497 119.198 118.700 0.001 0.000 2.120 75 N HA -0.109 4.632 4.740 0.001 0.000 0.188 75 N C 1.881 177.434 175.510 0.072 0.000 1.024 75 N CA 1.589 54.701 53.050 0.103 0.000 0.852 75 N CB -0.579 37.956 38.487 0.080 0.000 1.003 75 N HN 0.473 nan 8.380 nan 0.000 0.424 76 A N 0.663 123.486 122.820 0.006 0.000 1.902 76 A HA -0.067 4.253 4.320 0.001 0.000 0.217 76 A C 2.543 180.151 177.584 0.039 0.000 1.181 76 A CA 1.236 53.287 52.037 0.023 0.000 0.623 76 A CB -0.824 18.182 19.000 0.010 0.000 0.818 76 A HN 0.093 nan 8.150 nan 0.000 0.443 77 V N -1.142 118.784 119.914 0.020 0.000 2.255 77 V HA -0.254 3.866 4.120 0.001 0.000 0.247 77 V C 2.310 178.374 176.094 -0.051 0.000 1.051 77 V CA 2.235 64.508 62.300 -0.046 0.000 1.018 77 V CB -0.937 30.793 31.823 -0.156 0.000 0.641 77 V HN 0.573 nan 8.190 nan 0.000 0.445 78 F N 0.302 120.369 119.950 0.195 0.000 2.407 78 F HA -0.052 4.476 4.527 0.001 0.000 0.299 78 F C 2.244 178.140 175.800 0.161 0.000 1.097 78 F CA 1.441 59.583 58.000 0.235 0.000 1.422 78 F CB -0.526 38.522 39.000 0.081 0.000 1.067 78 F HN 0.073 nan 8.300 nan 0.000 0.539 79 K N 0.856 121.381 120.400 0.208 0.000 2.209 79 K HA -0.115 4.206 4.320 0.001 0.000 0.204 79 K C 1.821 178.455 176.600 0.057 0.000 1.048 79 K CA 1.025 57.382 56.287 0.115 0.000 0.940 79 K CB -0.305 32.234 32.500 0.066 0.000 0.729 79 K HN 0.268 nan 8.250 nan 0.000 0.451 80 L N -0.431 120.778 121.223 -0.022 0.000 2.131 80 L HA -0.164 4.177 4.340 0.001 0.000 0.210 80 L C 1.318 178.038 176.870 -0.251 0.000 1.092 80 L CA 1.160 55.879 54.840 -0.201 0.000 0.759 80 L CB -0.288 41.527 42.059 -0.406 0.000 0.903 80 L HN 0.241 nan 8.230 nan 0.000 0.435 81 Y N -0.512 119.874 120.300 0.143 0.000 2.468 81 Y HA 0.287 4.838 4.550 0.001 0.000 0.268 81 Y C 1.655 177.607 175.900 0.086 0.000 1.177 81 Y CA 0.189 58.385 58.100 0.159 0.000 1.265 81 Y CB 0.240 38.864 38.460 0.273 0.000 1.103 81 Y HN 0.202 nan 8.280 nan 0.000 0.522 82 G N 1.472 110.375 108.800 0.171 0.000 2.198 82 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 82 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 82 G C -0.246 174.705 174.900 0.085 0.000 1.042 82 G CA 0.054 45.213 45.100 0.099 0.000 0.791 82 G HN 0.374 nan 8.290 nan 0.000 0.502 83 I N 0.588 121.241 120.570 0.138 0.000 2.406 83 I HA 0.323 4.493 4.170 0.001 0.000 0.290 83 I C -0.618 175.517 176.117 0.029 0.000 0.999 83 I CA -0.907 60.427 61.300 0.057 0.000 1.124 83 I CB 1.540 39.579 38.000 0.066 0.000 1.289 83 I HN -0.054 nan 8.210 nan 0.000 0.441 84 D N 5.804 126.170 120.400 -0.057 0.000 2.177 84 D HA 0.293 4.934 4.640 0.001 0.000 0.247 84 D C -0.378 175.804 176.300 -0.198 0.000 1.063 84 D CA -0.232 53.725 54.000 -0.071 0.000 0.867 84 D CB 2.706 43.477 40.800 -0.049 0.000 1.168 84 D HN 0.045 nan 8.370 nan 0.000 0.445 85 V N 2.247 122.025 119.914 -0.227 0.000 2.465 85 V HA 0.077 4.198 4.120 0.001 0.000 0.279 85 V C 0.656 176.503 176.094 -0.412 0.000 1.045 85 V CA -0.381 61.627 62.300 -0.487 0.000 0.938 85 V CB 1.529 32.920 31.823 -0.719 0.000 0.986 85 V HN 0.429 nan 8.190 nan 0.000 0.467 86 E N 4.416 124.358 120.200 -0.430 0.000 2.035 86 E HA 0.167 4.518 4.350 0.001 0.000 0.271 86 E C -1.357 175.091 176.600 -0.253 0.000 0.953 86 E CA -0.560 55.713 56.400 -0.211 0.000 0.777 86 E CB 0.583 30.200 29.700 -0.138 0.000 1.104 86 E HN 0.651 nan 8.360 nan 0.000 0.408 87 W N 3.153 124.455 121.300 0.003 0.000 2.304 87 W HA 0.115 4.776 4.660 0.001 0.000 0.313 87 W C 0.588 177.234 176.519 0.212 0.000 1.323 87 W CA -0.378 56.974 57.345 0.012 0.000 1.223 87 W CB 0.685 30.055 29.460 -0.151 0.000 1.237 87 W HN 0.369 nan 8.180 nan 0.000 0.535 88 Q N 3.411 123.485 119.800 0.458 0.000 2.339 88 Q HA 0.574 4.915 4.340 0.001 0.000 0.268 88 Q C -0.589 175.543 176.000 0.220 0.000 1.027 88 Q CA -0.523 55.473 55.803 0.321 0.000 0.759 88 Q CB 1.287 30.119 28.738 0.158 0.000 1.244 88 Q HN 0.498 nan 8.270 nan 0.000 0.464 89 A N 5.754 128.544 122.820 -0.050 0.000 2.451 89 A HA 0.539 4.859 4.320 0.001 0.000 0.266 89 A C -0.095 177.369 177.584 -0.200 0.000 1.119 89 A CA -0.286 51.405 52.037 -0.577 0.000 0.786 89 A CB -0.534 18.155 19.000 -0.517 0.000 1.061 89 A HN 0.847 nan 8.150 nan 0.000 0.503 90 I N -0.692 119.787 120.570 -0.152 0.000 3.170 90 I HA 0.531 4.702 4.170 0.001 0.000 0.312 90 I C -0.405 175.738 176.117 0.042 0.000 1.085 90 I CA -1.154 60.143 61.300 -0.004 0.000 0.999 90 I CB 1.740 39.776 38.000 0.061 0.000 1.233 90 I HN 0.434 nan 8.210 nan 0.000 0.467 91 D N 2.548 122.982 120.400 0.057 0.000 2.344 91 D HA -0.035 4.606 4.640 0.001 0.000 0.253 91 D C 0.724 177.110 176.300 0.145 0.000 1.255 91 D CA -0.085 53.963 54.000 0.081 0.000 0.894 91 D CB 0.446 41.271 40.800 0.042 0.000 1.067 91 D HN 0.781 nan 8.370 nan 0.000 0.492 92 W N 4.009 125.286 121.300 -0.038 0.000 2.331 92 W HA -0.184 4.477 4.660 0.001 0.000 0.291 92 W C 0.128 176.650 176.519 0.005 0.000 1.214 92 W CA 0.411 57.745 57.345 -0.018 0.000 1.228 92 W CB 0.349 29.803 29.460 -0.010 0.000 1.135 92 W HN 0.418 nan 8.180 nan 0.000 0.537 96 E N 2.093 122.171 120.200 -0.203 0.000 2.077 96 E HA -0.053 4.298 4.350 0.001 0.000 0.193 96 E C 1.688 178.245 176.600 -0.072 0.000 0.989 96 E CA 2.526 58.863 56.400 -0.105 0.000 0.800 96 E CB -0.395 29.279 29.700 -0.044 0.000 0.746 96 E HN 0.418 nan 8.360 nan 0.000 0.452 97 T N 1.209 115.724 114.554 -0.066 0.000 2.684 97 T HA -0.159 4.191 4.350 0.001 0.000 0.267 97 T C 1.509 176.186 174.700 -0.038 0.000 1.036 97 T CA 1.404 63.480 62.100 -0.040 0.000 1.148 97 T CB -0.237 68.611 68.868 -0.033 0.000 0.863 97 T HN 0.207 nan 8.240 nan 0.000 0.436 98 E N 0.712 120.882 120.200 -0.050 0.000 2.110 98 E HA -0.103 4.248 4.350 0.001 0.000 0.193 98 E C 2.259 178.838 176.600 -0.036 0.000 0.988 98 E CA 0.784 57.162 56.400 -0.037 0.000 0.804 98 E CB -0.368 29.309 29.700 -0.037 0.000 0.745 98 E HN 0.292 nan 8.360 nan 0.000 0.458 99 L N 1.704 122.893 121.223 -0.056 0.000 2.017 99 L HA -0.156 4.184 4.340 0.001 0.000 0.208 99 L C 1.985 178.842 176.870 -0.022 0.000 1.073 99 L CA 1.888 56.700 54.840 -0.048 0.000 0.745 99 L CB -0.209 41.803 42.059 -0.078 0.000 0.894 99 L HN -0.133 nan 8.230 nan 0.000 0.432 100 K N -0.439 119.949 120.400 -0.020 0.000 2.148 100 K HA -0.045 4.276 4.320 0.001 0.000 0.204 100 K C 1.597 178.200 176.600 0.005 0.000 1.050 100 K CA 1.226 57.512 56.287 -0.002 0.000 0.942 100 K CB -0.158 32.341 32.500 -0.002 0.000 0.724 100 K HN 0.354 nan 8.250 nan 0.000 0.446 101 N N -0.420 118.279 118.700 -0.002 0.000 2.463 101 N HA -0.001 4.739 4.740 0.001 0.000 0.181 101 N C 0.946 176.458 175.510 0.003 0.000 1.078 101 N CA 1.113 54.163 53.050 0.001 0.000 0.902 101 N CB 0.950 39.435 38.487 -0.004 0.000 0.970 101 N HN 0.360 nan 8.380 nan 0.000 0.451 102 G N -0.226 108.577 108.800 0.005 0.000 2.175 102 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 102 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 102 G C 1.101 176.003 174.900 0.003 0.000 0.982 102 G CA 0.797 45.904 45.100 0.011 0.000 0.641 102 G HN 0.319 nan 8.290 nan 0.000 0.527 103 T N 0.504 115.056 114.554 -0.003 0.000 2.788 103 T HA 0.214 4.565 4.350 0.001 0.000 0.268 103 T C 1.364 176.059 174.700 -0.008 0.000 1.044 103 T CA 1.539 63.636 62.100 -0.004 0.000 1.139 103 T CB -0.150 68.716 68.868 -0.004 0.000 0.867 103 T HN 1.094 nan 8.240 nan 0.000 0.454 104 I N -2.482 118.080 120.570 -0.014 0.000 3.042 104 I HA 0.531 4.702 4.170 0.001 0.000 0.310 104 I C -0.681 175.414 176.117 -0.036 0.000 1.117 104 I CA -1.029 60.253 61.300 -0.030 0.000 1.003 104 I CB 2.312 40.301 38.000 -0.017 0.000 1.228 104 I HN -0.317 nan 8.210 nan 0.000 0.443 105 D N 2.721 123.073 120.400 -0.078 0.000 2.417 105 D HA 0.394 5.034 4.640 0.001 0.000 0.207 105 D C 0.032 176.281 176.300 -0.085 0.000 1.075 105 D CA 0.689 54.638 54.000 -0.084 0.000 0.851 105 D CB 1.491 42.157 40.800 -0.223 0.000 0.976 105 D HN 0.369 nan 8.370 nan 0.000 0.505 106 L N 0.553 121.736 121.223 -0.067 0.000 2.518 106 L HA 0.451 4.791 4.340 0.001 0.000 0.257 106 L C -1.093 175.806 176.870 0.048 0.000 0.980 106 L CA -0.726 54.119 54.840 0.007 0.000 0.837 106 L CB 3.069 45.188 42.059 0.101 0.000 1.410 106 L HN -0.308 nan 8.230 nan 0.000 0.410 107 I N 1.705 122.300 120.570 0.041 0.000 2.359 107 I HA 0.280 4.450 4.170 0.001 0.000 0.284 107 I C -1.402 174.889 176.117 0.291 0.000 1.018 107 I CA -0.112 61.192 61.300 0.007 0.000 1.173 107 I CB 1.329 39.011 38.000 -0.529 0.000 1.326 107 I HN 0.450 nan 8.210 nan 0.000 0.462 108 W N 8.506 129.971 121.300 0.276 0.000 2.563 108 W HA 0.378 5.039 4.660 0.001 0.000 0.301 108 W C -0.994 175.759 176.519 0.390 0.000 1.006 108 W CA -0.914 56.651 57.345 0.367 0.000 1.382 108 W CB 1.246 30.884 29.460 0.297 0.000 1.262 108 W HN 0.523 nan 8.180 nan 0.000 0.403 109 N N 3.574 122.710 118.700 0.727 0.000 3.286 109 N HA 0.098 4.839 4.740 0.001 0.000 0.169 109 N C 0.423 176.128 175.510 0.325 0.000 1.375 109 N CA 0.603 53.891 53.050 0.396 0.000 1.093 109 N CB -0.032 38.609 38.487 0.257 0.000 1.659 109 N HN 0.637 nan 8.380 nan 0.000 0.629 110 G N 2.102 110.970 108.800 0.114 0.000 2.323 110 G HA2 -0.327 3.633 3.960 0.001 0.000 0.292 110 G HA3 -0.327 3.633 3.960 0.001 0.000 0.292 110 G C -0.384 174.691 174.900 0.291 0.000 1.040 110 G CA 0.591 45.412 45.100 -0.465 0.000 0.942 110 G HN 0.597 nan 8.290 nan 0.000 0.506 111 Y N 1.193 121.731 120.300 0.396 0.000 2.316 111 Y HA 0.644 5.195 4.550 0.001 0.000 0.324 111 Y C 0.696 176.893 175.900 0.495 0.000 1.267 111 Y CA -1.066 57.354 58.100 0.535 0.000 1.311 111 Y CB 1.630 40.420 38.460 0.551 0.000 1.267 111 Y HN 0.764 nan 8.280 nan 0.000 0.516 112 S N 1.345 117.040 115.700 -0.009 0.000 2.596 112 S HA 0.616 5.087 4.470 0.001 0.000 0.270 112 S C -1.669 172.623 174.600 -0.514 0.000 1.155 112 S CA -1.123 57.004 58.200 -0.122 0.000 0.827 112 S CB 0.922 64.129 63.200 0.012 0.000 1.130 112 S HN 0.445 nan 8.310 nan 0.000 0.467 113 V N 1.817 121.330 119.914 -0.668 0.000 2.572 113 V HA 0.523 4.644 4.120 0.001 0.000 0.291 113 V C 0.113 175.917 176.094 -0.483 0.000 1.039 113 V CA 0.333 62.039 62.300 -0.989 0.000 1.055 113 V CB 0.907 32.188 31.823 -0.902 0.000 0.969 113 V HN 1.028 nan 8.190 nan 0.000 0.482 114 T N 3.009 117.341 114.554 -0.369 0.000 2.952 114 T HA 0.240 4.590 4.350 0.001 0.000 0.305 114 T C 0.488 175.131 174.700 -0.095 0.000 1.064 114 T CA -0.392 61.609 62.100 -0.164 0.000 1.008 114 T CB 1.574 70.391 68.868 -0.085 0.000 1.078 114 T HN 0.881 nan 8.240 nan 0.000 0.459 115 D N 1.498 121.858 120.400 -0.066 0.000 2.228 115 D HA -0.192 4.448 4.640 0.001 0.000 0.203 115 D C 1.520 177.828 176.300 0.013 0.000 0.988 115 D CA 1.122 55.107 54.000 -0.025 0.000 0.864 115 D CB 0.162 40.947 40.800 -0.023 0.000 0.928 115 D HN 0.753 nan 8.370 nan 0.000 0.469 116 E N 0.489 120.698 120.200 0.015 0.000 2.107 116 E HA -0.127 4.224 4.350 0.001 0.000 0.191 116 E C 2.032 178.675 176.600 0.071 0.000 0.982 116 E CA 0.390 56.811 56.400 0.036 0.000 0.809 116 E CB 0.083 29.801 29.700 0.029 0.000 0.756 116 E HN 0.196 nan 8.360 nan 0.000 0.459 117 R N 0.347 120.906 120.500 0.097 0.000 2.148 117 R HA -0.021 4.320 4.340 0.001 0.000 0.223 117 R C 2.154 178.620 176.300 0.277 0.000 1.088 117 R CA 1.157 57.377 56.100 0.201 0.000 0.985 117 R CB -0.001 30.452 30.300 0.256 0.000 0.880 117 R HN 0.055 nan 8.270 nan 0.000 0.451 118 K N 0.584 121.130 120.400 0.243 0.000 2.442 118 K HA -0.143 4.178 4.320 0.001 0.000 0.198 118 K C 1.797 178.486 176.600 0.150 0.000 1.042 118 K CA 0.859 57.305 56.287 0.265 0.000 0.958 118 K CB 0.062 32.650 32.500 0.146 0.000 0.766 118 K HN 0.278 nan 8.250 nan 0.000 0.474 119 Q N -0.305 119.561 119.800 0.109 0.000 2.172 119 Q HA -0.014 4.327 4.340 0.001 0.000 0.200 119 Q C 1.326 177.364 176.000 0.062 0.000 0.964 119 Q CA 1.114 56.959 55.803 0.070 0.000 0.855 119 Q CB 0.371 29.141 28.738 0.053 0.000 0.918 119 Q HN 0.153 nan 8.270 nan 0.000 0.444 120 S N -0.955 114.788 115.700 0.073 0.000 2.512 120 S HA 0.401 4.872 4.470 0.001 0.000 0.216 120 S C 0.002 174.612 174.600 0.017 0.000 1.006 120 S CA 0.025 58.251 58.200 0.042 0.000 0.915 120 S CB 1.175 64.396 63.200 0.036 0.000 0.824 120 S HN 0.309 nan 8.310 nan 0.000 0.497 121 A N 0.840 123.671 122.820 0.017 0.000 2.609 121 A HA 0.678 4.998 4.320 0.001 0.000 0.291 121 A C -2.036 175.482 177.584 -0.110 0.000 1.096 121 A CA -0.695 51.282 52.037 -0.101 0.000 0.684 121 A CB 1.018 19.869 19.000 -0.248 0.000 1.282 121 A HN 0.053 nan 8.150 nan 0.000 0.412 122 D N -0.283 120.025 120.400 -0.154 0.000 2.268 122 D HA 0.763 5.403 4.640 0.001 0.000 0.249 122 D C -1.039 175.138 176.300 -0.205 0.000 1.008 122 D CA 0.361 54.345 54.000 -0.026 0.000 0.939 122 D CB 1.022 41.827 40.800 0.009 0.000 1.170 122 D HN 0.288 nan 8.370 nan 0.000 0.468 123 F N -0.588 119.388 119.950 0.043 0.000 2.598 123 F HA 0.373 4.901 4.527 0.001 0.000 0.327 123 F C 1.182 177.002 175.800 0.034 0.000 1.057 123 F CA -0.846 57.185 58.000 0.051 0.000 0.957 123 F CB 1.536 40.559 39.000 0.038 0.000 1.278 123 F HN 0.133 nan 8.300 nan 0.000 0.484 124 T N -2.232 112.470 114.554 0.246 0.000 2.810 124 T HA 0.328 4.679 4.350 0.001 0.000 0.277 124 T C -0.118 174.712 174.700 0.217 0.000 0.973 124 T CA -1.004 61.191 62.100 0.159 0.000 0.949 124 T CB 0.739 69.684 68.868 0.129 0.000 1.075 124 T HN 0.369 nan 8.240 nan 0.000 0.537 125 E N 2.228 122.554 120.200 0.211 0.000 2.390 125 E HA 0.223 4.573 4.350 0.001 0.000 0.261 125 E C -2.107 174.628 176.600 0.225 0.000 1.076 125 E CA -1.786 54.720 56.400 0.177 0.000 0.905 125 E CB 0.341 30.138 29.700 0.162 0.000 0.984 125 E HN 0.519 nan 8.360 nan 0.000 0.427 126 P HA -0.022 nan 4.420 nan 0.000 0.268 126 P C -0.849 176.452 177.300 0.002 0.000 1.205 126 P CA 0.377 63.479 63.100 0.002 0.000 0.771 126 P CB 0.135 31.777 31.700 -0.096 0.000 0.858 130 N N 3.927 122.241 118.700 -0.643 0.000 2.817 130 N HA 0.328 5.069 4.740 0.001 0.000 0.234 130 N C -0.024 175.282 175.510 -0.340 0.000 1.066 130 N CA -0.458 52.252 53.050 -0.565 0.000 0.926 130 N CB 0.754 38.733 38.487 -0.846 0.000 1.176 130 N HN 0.860 nan 8.380 nan 0.000 0.506 131 E N 0.893 120.957 120.200 -0.226 0.000 2.280 131 E HA 0.268 4.618 4.350 0.001 0.000 0.261 131 E C -0.668 175.900 176.600 -0.052 0.000 1.088 131 E CA -0.852 55.478 56.400 -0.116 0.000 0.915 131 E CB 0.745 30.395 29.700 -0.083 0.000 1.141 131 E HN 0.249 nan 8.360 nan 0.000 0.433 132 Q N 1.090 120.911 119.800 0.034 0.000 2.286 132 Q HA 0.256 4.596 4.340 0.001 0.000 0.257 132 Q C -0.125 175.943 176.000 0.114 0.000 0.941 132 Q CA -0.376 55.481 55.803 0.090 0.000 0.912 132 Q CB 1.503 30.337 28.738 0.160 0.000 1.192 132 Q HN 0.496 nan 8.270 nan 0.000 0.410 133 V N 0.652 120.623 119.914 0.095 0.000 2.715 133 V HA 0.596 4.717 4.120 0.001 0.000 0.310 133 V C -0.581 175.588 176.094 0.125 0.000 1.054 133 V CA -1.299 61.056 62.300 0.093 0.000 0.928 133 V CB 1.814 33.672 31.823 0.058 0.000 1.007 133 V HN 0.585 nan 8.190 nan 0.000 0.437 134 L N 4.792 126.085 121.223 0.117 0.000 2.264 134 L HA 0.713 5.054 4.340 0.001 0.000 0.289 134 L C -0.362 176.577 176.870 0.116 0.000 1.044 134 L CA 0.130 55.043 54.840 0.123 0.000 0.807 134 L CB 1.264 43.389 42.059 0.111 0.000 1.192 134 L HN 0.652 nan 8.230 nan 0.000 0.425 135 V N 4.488 124.476 119.914 0.123 0.000 2.459 135 V HA 0.755 4.876 4.120 0.001 0.000 0.295 135 V C 0.169 176.344 176.094 0.135 0.000 1.029 135 V CA -0.087 62.291 62.300 0.129 0.000 0.874 135 V CB 1.641 33.534 31.823 0.116 0.000 0.985 135 V HN 0.955 nan 8.190 nan 0.000 0.438 136 T N 1.590 116.256 114.554 0.187 0.000 2.883 136 T HA 0.574 4.925 4.350 0.001 0.000 0.301 136 T C -0.767 174.084 174.700 0.252 0.000 1.158 136 T CA -1.106 61.101 62.100 0.179 0.000 1.007 136 T CB 1.816 70.750 68.868 0.111 0.000 1.186 136 T HN 0.458 nan 8.240 nan 0.000 0.499 137 K N 1.632 122.129 120.400 0.162 0.000 2.350 137 K HA 0.250 4.571 4.320 0.001 0.000 0.279 137 K C 1.066 177.650 176.600 -0.028 0.000 1.027 137 K CA -0.906 55.384 56.287 0.004 0.000 0.969 137 K CB 0.723 33.196 32.500 -0.045 0.000 0.954 137 K HN 0.432 nan 8.250 nan 0.000 0.474 138 K N 1.107 121.447 120.400 -0.100 0.000 2.113 138 K HA -0.161 4.159 4.320 0.001 0.000 0.208 138 K C 1.960 178.535 176.600 -0.041 0.000 1.047 138 K CA 2.014 58.270 56.287 -0.052 0.000 0.928 138 K CB -0.324 32.130 32.500 -0.076 0.000 0.716 138 K HN 0.734 nan 8.250 nan 0.000 0.446 139 S N 0.468 116.130 115.700 -0.063 0.000 2.474 139 S HA -0.094 4.377 4.470 0.001 0.000 0.235 139 S C 2.017 176.606 174.600 -0.019 0.000 0.997 139 S CA 1.304 59.479 58.200 -0.041 0.000 0.949 139 S CB -0.253 62.916 63.200 -0.053 0.000 0.766 139 S HN 0.323 nan 8.310 nan 0.000 0.517 140 S N 1.213 116.907 115.700 -0.009 0.000 2.402 140 S HA 0.254 4.725 4.470 0.001 0.000 0.229 140 S C 1.899 176.506 174.600 0.012 0.000 1.021 140 S CA 0.917 59.122 58.200 0.008 0.000 0.974 140 S CB -1.222 61.993 63.200 0.025 0.000 0.800 140 S HN 1.576 nan 8.310 nan 0.000 0.484 141 G N 1.024 109.830 108.800 0.011 0.000 2.159 141 G HA2 -0.224 3.736 3.960 0.001 0.000 0.256 141 G HA3 -0.224 3.736 3.960 0.001 0.000 0.256 141 G C 0.078 174.991 174.900 0.021 0.000 0.977 141 G CA 0.209 45.317 45.100 0.013 0.000 0.652 141 G HN 0.634 nan 8.290 nan 0.000 0.531 142 I N 2.331 122.919 120.570 0.029 0.000 2.224 142 I HA 0.246 4.416 4.170 0.001 0.000 0.293 142 I C 0.459 176.601 176.117 0.042 0.000 1.155 142 I CA -0.093 61.230 61.300 0.037 0.000 1.297 142 I CB 0.435 38.462 38.000 0.046 0.000 1.487 142 I HN 0.202 nan 8.210 nan 0.000 0.564 143 D N 2.105 122.525 120.400 0.033 0.000 2.427 143 D HA 0.071 4.712 4.640 0.001 0.000 0.224 143 D C 0.235 176.553 176.300 0.030 0.000 1.157 143 D CA -0.250 53.771 54.000 0.034 0.000 0.828 143 D CB 0.232 41.048 40.800 0.027 0.000 0.974 143 D HN 0.352 nan 8.370 nan 0.000 0.498 144 S N -1.950 113.769 115.700 0.031 0.000 2.537 144 S HA 0.313 4.784 4.470 0.001 0.000 0.271 144 S C 0.618 175.235 174.600 0.027 0.000 1.148 144 S CA -0.777 57.437 58.200 0.023 0.000 0.868 144 S CB 1.492 64.701 63.200 0.015 0.000 1.115 144 S HN -0.165 nan 8.310 nan 0.000 0.461 145 V N 1.793 121.719 119.914 0.020 0.000 2.332 145 V HA -0.133 3.988 4.120 0.001 0.000 0.248 145 V C 2.997 179.106 176.094 0.024 0.000 1.055 145 V CA 2.489 64.803 62.300 0.023 0.000 1.038 145 V CB -1.573 30.247 31.823 -0.005 0.000 0.651 145 V HN 1.067 nan 8.190 nan 0.000 0.450 146 A N 0.329 123.155 122.820 0.010 0.000 2.070 146 A HA 0.117 4.438 4.320 0.001 0.000 0.220 146 A C 1.657 179.253 177.584 0.021 0.000 1.159 146 A CA 1.215 53.258 52.037 0.011 0.000 0.656 146 A CB -0.973 18.028 19.000 0.001 0.000 0.800 146 A HN 0.574 nan 8.150 nan 0.000 0.453 150 G N 1.143 109.971 108.800 0.046 0.000 2.168 150 G HA2 -0.238 3.723 3.960 0.001 0.000 0.263 150 G HA3 -0.238 3.723 3.960 0.001 0.000 0.263 150 G C 0.259 175.187 174.900 0.047 0.000 0.977 150 G CA 1.083 46.209 45.100 0.043 0.000 0.659 150 G HN 0.792 nan 8.290 nan 0.000 0.533 151 K N 0.736 121.169 120.400 0.055 0.000 2.106 151 K HA 0.602 4.923 4.320 0.001 0.000 0.246 151 K C 0.658 177.297 176.600 0.064 0.000 0.987 151 K CA 0.175 56.495 56.287 0.054 0.000 0.904 151 K CB 0.981 33.513 32.500 0.054 0.000 1.071 151 K HN 0.414 nan 8.250 nan 0.000 0.453 152 T N -0.814 113.774 114.554 0.057 0.000 2.771 152 T HA 0.436 4.787 4.350 0.001 0.000 0.291 152 T C -0.090 174.645 174.700 0.058 0.000 0.954 152 T CA -0.828 61.307 62.100 0.058 0.000 1.045 152 T CB 0.509 69.408 68.868 0.052 0.000 0.917 152 T HN 0.283 nan 8.240 nan 0.000 0.484 153 L N 3.277 124.529 121.223 0.048 0.000 2.317 153 L HA 0.829 5.169 4.340 0.001 0.000 0.281 153 L C 0.196 177.074 176.870 0.013 0.000 1.024 153 L CA -0.122 54.732 54.840 0.024 0.000 0.810 153 L CB 1.494 43.551 42.059 -0.004 0.000 1.240 153 L HN 0.997 nan 8.230 nan 0.000 0.427 154 G N 2.704 111.536 108.800 0.053 0.000 2.453 154 G HA2 0.868 4.828 3.960 0.001 0.000 0.323 154 G HA3 0.868 4.828 3.960 0.001 0.000 0.323 154 G C -1.596 173.362 174.900 0.096 0.000 1.198 154 G CA -0.055 45.138 45.100 0.155 0.000 0.959 154 G HN 1.026 nan 8.290 nan 0.000 0.482 155 A N 0.404 123.326 122.820 0.171 0.000 2.581 155 A HA 0.741 5.062 4.320 0.001 0.000 0.290 155 A C -0.771 176.921 177.584 0.181 0.000 1.119 155 A CA -0.663 51.453 52.037 0.132 0.000 0.670 155 A CB 1.393 20.430 19.000 0.061 0.000 1.280 155 A HN 0.790 nan 8.150 nan 0.000 0.425 156 Q N 0.977 120.868 119.800 0.153 0.000 2.279 156 Q HA 0.576 4.917 4.340 0.001 0.000 0.256 156 Q C 0.175 176.200 176.000 0.041 0.000 0.937 156 Q CA -0.239 55.638 55.803 0.124 0.000 0.933 156 Q CB 1.130 29.954 28.738 0.143 0.000 1.189 156 Q HN 1.326 nan 8.270 nan 0.000 0.417 157 A N 3.164 125.966 122.820 -0.031 0.000 2.546 157 A HA 0.361 4.682 4.320 0.001 0.000 0.243 157 A C 1.159 178.674 177.584 -0.114 0.000 1.063 157 A CA 0.671 52.610 52.037 -0.162 0.000 0.757 157 A CB -0.569 18.347 19.000 -0.140 0.000 0.991 157 A HN 1.395 nan 8.150 nan 0.000 0.503 158 G N 1.884 110.564 108.800 -0.199 0.000 2.233 158 G HA2 -0.188 3.772 3.960 0.001 0.000 0.270 158 G HA3 -0.188 3.772 3.960 0.001 0.000 0.270 158 G C 0.522 175.456 174.900 0.057 0.000 1.011 158 G CA 1.059 46.129 45.100 -0.049 0.000 0.762 158 G HN 2.129 nan 8.290 nan 0.000 0.511 159 S N -1.056 114.705 115.700 0.102 0.000 2.693 159 S HA 0.697 5.168 4.470 0.001 0.000 0.276 159 S C 1.697 176.382 174.600 0.143 0.000 1.192 159 S CA 0.606 58.886 58.200 0.135 0.000 0.994 159 S CB 1.711 65.005 63.200 0.155 0.000 1.012 159 S HN 1.279 nan 8.310 nan 0.000 0.550 160 S N 0.571 116.332 115.700 0.101 0.000 2.447 160 S HA 0.011 4.481 4.470 0.001 0.000 0.233 160 S C 1.871 176.475 174.600 0.006 0.000 1.006 160 S CA 0.710 58.941 58.200 0.052 0.000 0.957 160 S CB -1.346 61.871 63.200 0.028 0.000 0.773 160 S HN 1.027 nan 8.310 nan 0.000 0.507 161 G N 0.431 109.253 108.800 0.036 0.000 2.402 161 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 161 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 161 G C 1.223 176.117 174.900 -0.010 0.000 1.162 161 G CA 0.765 45.851 45.100 -0.024 0.000 0.777 161 G HN 0.556 nan 8.290 nan 0.000 0.539 162 Y N 2.031 122.318 120.300 -0.022 0.000 2.128 162 Y HA -0.151 4.400 4.550 0.001 0.000 0.284 162 Y C 2.401 178.330 175.900 0.050 0.000 1.154 162 Y CA 2.075 60.181 58.100 0.009 0.000 1.149 162 Y CB -0.129 38.339 38.460 0.013 0.000 0.976 162 Y HN 0.187 nan 8.280 nan 0.000 0.505 163 D N 0.052 120.448 120.400 -0.006 0.000 2.144 163 D HA -0.155 4.486 4.640 0.001 0.000 0.199 163 D C 2.272 178.475 176.300 -0.160 0.000 0.984 163 D CA 1.451 55.397 54.000 -0.089 0.000 0.834 163 D CB -0.578 40.230 40.800 0.014 0.000 0.955 163 D HN 0.491 nan 8.370 nan 0.000 0.465 164 A N 0.521 123.200 122.820 -0.235 0.000 1.930 164 A HA -0.148 4.172 4.320 0.001 0.000 0.217 164 A C 2.042 179.352 177.584 -0.457 0.000 1.175 164 A CA 0.736 52.517 52.037 -0.427 0.000 0.627 164 A CB -0.930 17.581 19.000 -0.815 0.000 0.815 164 A HN 0.219 nan 8.150 nan 0.000 0.443 165 F N 1.672 121.306 119.950 -0.528 0.000 2.120 165 F HA -0.259 4.268 4.527 0.001 0.000 0.300 165 F C 1.825 177.544 175.800 -0.135 0.000 1.095 165 F CA 2.358 60.209 58.000 -0.248 0.000 1.249 165 F CB -0.519 38.356 39.000 -0.209 0.000 0.995 165 F HN 0.356 nan 8.300 nan 0.000 0.480 166 N N -0.044 118.521 118.700 -0.225 0.000 2.251 166 N HA 0.010 4.751 4.740 0.001 0.000 0.181 166 N C 2.029 177.435 175.510 -0.173 0.000 1.019 166 N CA 0.897 53.791 53.050 -0.261 0.000 0.862 166 N CB -0.462 37.896 38.487 -0.215 0.000 0.992 166 N HN 0.324 nan 8.380 nan 0.000 0.429 167 A N 0.493 123.241 122.820 -0.120 0.000 1.892 167 A HA -0.062 4.259 4.320 0.001 0.000 0.218 167 A C 1.097 178.663 177.584 -0.029 0.000 1.188 167 A CA 1.348 53.348 52.037 -0.061 0.000 0.631 167 A CB -0.262 18.713 19.000 -0.042 0.000 0.822 167 A HN 0.216 nan 8.150 nan 0.000 0.447 168 S N 0.201 115.916 115.700 0.025 0.000 2.217 168 S HA 0.324 4.795 4.470 0.001 0.000 0.168 168 S C -1.909 172.694 174.600 0.005 0.000 1.526 168 S CA -0.840 57.396 58.200 0.060 0.000 1.150 168 S CB 1.130 64.438 63.200 0.181 0.000 1.158 168 S HN 0.445 nan 8.310 nan 0.000 0.473 169 P HA -0.195 nan 4.420 nan 0.000 0.216 169 P C 0.920 178.134 177.300 -0.144 0.000 1.150 169 P CA 1.218 64.195 63.100 -0.205 0.000 0.843 169 P CB 0.187 31.779 31.700 -0.179 0.000 0.787 170 K N -0.876 119.469 120.400 -0.092 0.000 2.211 170 K HA -0.092 4.229 4.320 0.001 0.000 0.204 170 K C 2.165 178.716 176.600 -0.083 0.000 1.047 170 K CA 0.929 57.170 56.287 -0.077 0.000 0.935 170 K CB -0.373 32.089 32.500 -0.064 0.000 0.728 170 K HN 0.165 nan 8.250 nan 0.000 0.452 171 I N 0.461 120.969 120.570 -0.103 0.000 2.133 171 I HA -0.213 3.958 4.170 0.001 0.000 0.238 171 I C 2.073 178.155 176.117 -0.058 0.000 1.074 171 I CA 1.793 62.998 61.300 -0.159 0.000 1.342 171 I CB -0.546 37.197 38.000 -0.429 0.000 1.053 171 I HN 0.193 nan 8.210 nan 0.000 0.404 172 L N -1.510 119.728 121.223 0.025 0.000 2.815 172 L HA 0.084 4.424 4.340 0.001 0.000 0.241 172 L C 2.277 179.199 176.870 0.088 0.000 1.047 172 L CA 0.036 54.963 54.840 0.145 0.000 0.939 172 L CB 0.110 42.416 42.059 0.412 0.000 1.490 172 L HN -0.034 nan 8.230 nan 0.000 0.510 173 K N 0.754 120.979 120.400 -0.293 0.000 2.015 173 K HA -0.199 4.122 4.320 0.001 0.000 0.216 173 K C 0.516 177.057 176.600 -0.098 0.000 1.052 173 K CA 1.716 57.742 56.287 -0.435 0.000 0.937 173 K CB -0.175 31.879 32.500 -0.743 0.000 0.719 173 K HN 0.263 nan 8.250 nan 0.000 0.446 174 D N 0.482 120.824 120.400 -0.098 0.000 2.346 174 D HA -0.012 4.628 4.640 0.001 0.000 0.248 174 D C 0.978 177.276 176.300 -0.003 0.000 1.173 174 D CA 0.384 54.360 54.000 -0.041 0.000 0.878 174 D CB 0.443 41.213 40.800 -0.050 0.000 0.919 174 D HN 0.012 nan 8.370 nan 0.000 0.513 175 V N -0.742 119.190 119.914 0.030 0.000 3.141 175 V HA -0.014 4.107 4.120 0.001 0.000 0.225 175 V C 1.054 177.194 176.094 0.076 0.000 1.352 175 V CA -0.015 62.313 62.300 0.047 0.000 1.316 175 V CB 0.532 32.383 31.823 0.047 0.000 1.126 175 V HN 0.107 nan 8.190 nan 0.000 0.493 176 V N 0.526 120.516 119.914 0.126 0.000 3.237 176 V HA 0.714 4.834 4.120 0.001 0.000 0.305 176 V C 0.535 176.697 176.094 0.114 0.000 1.096 176 V CA -0.495 61.888 62.300 0.138 0.000 1.130 176 V CB 0.446 32.395 31.823 0.209 0.000 1.048 176 V HN 0.438 nan 8.190 nan 0.000 0.484 177 A N 2.859 125.735 122.820 0.093 0.000 2.511 177 A HA 0.331 4.651 4.320 0.001 0.000 0.242 177 A C 1.069 178.704 177.584 0.085 0.000 1.069 177 A CA 0.500 52.581 52.037 0.074 0.000 0.763 177 A CB -0.773 18.261 19.000 0.058 0.000 1.001 177 A HN 1.487 nan 8.150 nan 0.000 0.498 178 N N 0.258 119.001 118.700 0.071 0.000 2.863 178 N HA -0.200 4.541 4.740 0.001 0.000 0.245 178 N C -0.207 175.363 175.510 0.099 0.000 1.001 178 N CA 1.180 54.274 53.050 0.073 0.000 0.901 178 N CB -0.802 37.725 38.487 0.066 0.000 1.124 178 N HN 0.880 nan 8.380 nan 0.000 0.582 179 Q N -2.042 117.830 119.800 0.121 0.000 2.461 179 Q HA -0.206 4.134 4.340 0.001 0.000 0.264 179 Q C -0.277 175.875 176.000 0.255 0.000 1.085 179 Q CA 1.690 57.579 55.803 0.142 0.000 1.006 179 Q CB -1.696 27.082 28.738 0.066 0.000 1.437 179 Q HN 0.671 nan 8.270 nan 0.000 0.514 180 K N -0.750 119.831 120.400 0.303 0.000 2.495 180 K HA 0.731 5.051 4.320 0.001 0.000 0.268 180 K C -0.361 176.301 176.600 0.102 0.000 1.008 180 K CA -0.527 55.950 56.287 0.317 0.000 0.882 180 K CB 2.298 34.903 32.500 0.175 0.000 1.443 180 K HN 0.004 nan 8.250 nan 0.000 0.447 181 V N -1.640 118.212 119.914 -0.104 0.000 2.715 181 V HA 0.574 4.694 4.120 0.001 0.000 0.310 181 V C -0.366 175.685 176.094 -0.071 0.000 1.054 181 V CA -0.963 61.180 62.300 -0.261 0.000 0.928 181 V CB 1.657 33.122 31.823 -0.597 0.000 1.007 181 V HN 0.422 nan 8.190 nan 0.000 0.437 182 V N 4.224 124.109 119.914 -0.048 0.000 2.461 182 V HA 0.324 4.444 4.120 0.001 0.000 0.275 182 V C 0.329 176.352 176.094 -0.118 0.000 1.047 182 V CA -0.139 62.106 62.300 -0.092 0.000 0.955 182 V CB 0.826 32.608 31.823 -0.069 0.000 0.988 182 V HN 1.010 nan 8.190 nan 0.000 0.471 183 Q N 3.728 123.400 119.800 -0.215 0.000 2.243 183 Q HA 0.536 4.876 4.340 0.001 0.000 0.252 183 Q C -1.491 174.301 176.000 -0.346 0.000 0.909 183 Q CA -0.307 55.387 55.803 -0.180 0.000 0.922 183 Q CB 1.791 30.406 28.738 -0.205 0.000 1.215 183 Q HN 0.696 nan 8.270 nan 0.000 0.427 184 Y N -0.650 119.609 120.300 -0.068 0.000 2.598 184 Y HA 0.189 4.740 4.550 0.001 0.000 0.340 184 Y C 1.055 176.918 175.900 -0.061 0.000 1.038 184 Y CA -0.623 57.438 58.100 -0.064 0.000 1.100 184 Y CB 1.992 40.411 38.460 -0.067 0.000 1.281 184 Y HN 0.624 nan 8.280 nan 0.000 0.488 185 S N -0.268 115.495 115.700 0.106 0.000 2.335 185 S HA -0.040 4.430 4.470 0.001 0.000 0.217 185 S C 0.488 175.108 174.600 0.034 0.000 1.032 185 S CA 1.455 59.678 58.200 0.037 0.000 0.985 185 S CB -0.167 63.041 63.200 0.014 0.000 0.896 185 S HN 0.799 nan 8.310 nan 0.000 0.445 186 T N -1.680 112.890 114.554 0.025 0.000 2.916 186 T HA 0.546 4.897 4.350 0.001 0.000 0.292 186 T C 0.384 175.056 174.700 -0.047 0.000 1.064 186 T CA -0.766 61.320 62.100 -0.024 0.000 1.011 186 T CB 0.961 69.787 68.868 -0.070 0.000 1.152 186 T HN 0.030 nan 8.240 nan 0.000 0.510 187 F N 1.291 121.102 119.950 -0.232 0.000 2.216 187 F HA -0.016 4.511 4.527 0.001 0.000 0.300 187 F C 2.318 177.936 175.800 -0.303 0.000 1.085 187 F CA 1.757 59.603 58.000 -0.257 0.000 1.326 187 F CB -0.788 38.039 39.000 -0.287 0.000 1.027 187 F HN 0.690 nan 8.300 nan 0.000 0.497 188 T N 0.168 114.530 114.554 -0.319 0.000 2.821 188 T HA -0.151 4.199 4.350 0.001 0.000 0.267 188 T C 1.842 176.353 174.700 -0.314 0.000 1.046 188 T CA 1.314 63.208 62.100 -0.344 0.000 1.139 188 T CB -0.121 68.609 68.868 -0.230 0.000 0.871 188 T HN 0.259 nan 8.240 nan 0.000 0.454 189 Q N 0.906 120.565 119.800 -0.235 0.000 2.123 189 Q HA 0.164 4.504 4.340 0.001 0.000 0.199 189 Q C 2.687 178.463 176.000 -0.374 0.000 0.966 189 Q CA 1.291 56.994 55.803 -0.166 0.000 0.845 189 Q CB -0.767 27.974 28.738 0.005 0.000 0.907 189 Q HN 0.559 nan 8.270 nan 0.000 0.439 190 A N 1.031 123.481 122.820 -0.615 0.000 1.902 190 A HA -0.145 4.176 4.320 0.001 0.000 0.217 190 A C 2.121 179.235 177.584 -0.783 0.000 1.181 190 A CA 1.263 52.635 52.037 -1.109 0.000 0.623 190 A CB -0.630 17.881 19.000 -0.816 0.000 0.818 190 A HN 0.315 nan 8.150 nan 0.000 0.443 191 L N -0.234 120.546 121.223 -0.738 0.000 2.201 191 L HA -0.096 4.245 4.340 0.001 0.000 0.212 191 L C 1.998 178.664 176.870 -0.339 0.000 1.105 191 L CA 1.309 55.780 54.840 -0.615 0.000 0.775 191 L CB -0.333 41.269 42.059 -0.761 0.000 0.913 191 L HN 0.319 nan 8.230 nan 0.000 0.440 192 I N -0.285 120.108 120.570 -0.295 0.000 2.179 192 I HA -0.253 3.918 4.170 0.001 0.000 0.242 192 I C 1.937 177.978 176.117 -0.125 0.000 1.088 192 I CA 1.318 62.520 61.300 -0.163 0.000 1.357 192 I CB -1.273 36.655 38.000 -0.121 0.000 1.051 192 I HN 0.282 nan 8.210 nan 0.000 0.409 193 D N 0.314 120.613 120.400 -0.168 0.000 2.224 193 D HA -0.098 4.543 4.640 0.001 0.000 0.205 193 D C 2.071 178.319 176.300 -0.087 0.000 0.965 193 D CA 0.480 54.428 54.000 -0.087 0.000 0.852 193 D CB -0.076 40.714 40.800 -0.017 0.000 0.947 193 D HN 0.149 nan 8.370 nan 0.000 0.494 194 L N 0.861 121.994 121.223 -0.151 0.000 2.044 194 L HA -0.071 4.270 4.340 0.001 0.000 0.205 194 L C 1.502 178.374 176.870 0.003 0.000 1.075 194 L CA 1.578 56.374 54.840 -0.073 0.000 0.747 194 L CB -0.554 41.439 42.059 -0.109 0.000 0.903 194 L HN -0.112 nan 8.230 nan 0.000 0.435 195 N N -0.295 118.406 118.700 0.001 0.000 2.120 195 N HA -0.171 4.569 4.740 0.001 0.000 0.188 195 N C 2.024 177.537 175.510 0.005 0.000 1.024 195 N CA 1.679 54.749 53.050 0.033 0.000 0.852 195 N CB -0.604 37.900 38.487 0.029 0.000 1.003 195 N HN 0.607 nan 8.380 nan 0.000 0.424 196 S N -1.105 114.590 115.700 -0.008 0.000 2.428 196 S HA 0.113 4.583 4.470 0.001 0.000 0.230 196 S C 1.543 176.145 174.600 0.002 0.000 1.014 196 S CA 1.172 59.370 58.200 -0.005 0.000 0.957 196 S CB -0.035 63.162 63.200 -0.006 0.000 0.784 196 S HN 0.482 nan 8.310 nan 0.000 0.499 197 G N 1.328 110.131 108.800 0.005 0.000 2.184 197 G HA2 -0.261 3.700 3.960 0.001 0.000 0.206 197 G HA3 -0.261 3.700 3.960 0.001 0.000 0.206 197 G C 0.753 175.665 174.900 0.019 0.000 0.995 197 G CA 0.321 45.429 45.100 0.012 0.000 0.651 197 G HN 0.557 nan 8.290 nan 0.000 0.511 198 R N 0.616 121.129 120.500 0.022 0.000 2.152 198 R HA 0.183 4.523 4.340 0.001 0.000 0.232 198 R C 1.364 177.696 176.300 0.053 0.000 1.117 198 R CA 1.662 57.785 56.100 0.040 0.000 0.981 198 R CB -0.232 30.101 30.300 0.055 0.000 0.870 198 R HN 0.823 nan 8.270 nan 0.000 0.451 199 I N -3.678 116.919 120.570 0.046 0.000 2.828 199 I HA 0.350 4.521 4.170 0.001 0.000 0.302 199 I C -0.567 175.571 176.117 0.035 0.000 1.101 199 I CA -1.034 60.298 61.300 0.053 0.000 1.031 199 I CB 2.381 40.421 38.000 0.068 0.000 1.231 199 I HN -0.216 nan 8.210 nan 0.000 0.427 200 D N 3.077 123.503 120.400 0.042 0.000 2.301 200 D HA 0.214 4.855 4.640 0.001 0.000 0.206 200 D C 0.691 177.022 176.300 0.052 0.000 0.979 200 D CA 0.684 54.711 54.000 0.044 0.000 0.874 200 D CB 1.060 41.888 40.800 0.046 0.000 0.968 200 D HN 0.819 nan 8.370 nan 0.000 0.510 201 G N 0.368 109.198 108.800 0.050 0.000 2.704 201 G HA2 0.500 4.461 3.960 0.001 0.000 0.293 201 G HA3 0.500 4.461 3.960 0.001 0.000 0.293 201 G C -2.118 172.806 174.900 0.040 0.000 1.421 201 G CA -0.511 44.623 45.100 0.057 0.000 0.870 201 G HN 0.028 nan 8.290 nan 0.000 0.492 202 L N 0.883 122.135 121.223 0.047 0.000 2.406 202 L HA 0.751 5.092 4.340 0.001 0.000 0.272 202 L C -1.348 175.584 176.870 0.103 0.000 0.980 202 L CA -0.977 53.887 54.840 0.040 0.000 0.831 202 L CB 1.784 43.828 42.059 -0.026 0.000 1.253 202 L HN 0.498 nan 8.230 nan 0.000 0.406 203 L N 6.169 127.456 121.223 0.106 0.000 2.264 203 L HA 0.755 5.096 4.340 0.001 0.000 0.289 203 L C -0.841 176.125 176.870 0.159 0.000 1.044 203 L CA 0.214 55.136 54.840 0.136 0.000 0.807 203 L CB 1.054 43.186 42.059 0.122 0.000 1.192 203 L HN 0.757 nan 8.230 nan 0.000 0.425 204 I N 2.696 123.371 120.570 0.174 0.000 3.066 204 I HA 0.332 4.503 4.170 0.001 0.000 0.307 204 I C -1.197 175.002 176.117 0.137 0.000 1.366 204 I CA -0.457 60.964 61.300 0.201 0.000 0.972 204 I CB 2.137 40.319 38.000 0.304 0.000 1.307 204 I HN 0.594 nan 8.210 nan 0.000 0.470 205 D N 4.430 124.917 120.400 0.145 0.000 2.458 205 D HA 0.078 4.718 4.640 0.001 0.000 0.243 205 D C 0.882 177.155 176.300 -0.046 0.000 1.146 205 D CA 0.028 54.035 54.000 0.011 0.000 0.877 205 D CB 1.092 41.832 40.800 -0.102 0.000 1.176 205 D HN 0.479 nan 8.370 nan 0.000 0.461 206 R N 2.444 122.886 120.500 -0.098 0.000 2.103 206 R HA -0.173 4.168 4.340 0.001 0.000 0.242 206 R C 1.981 178.175 176.300 -0.177 0.000 1.142 206 R CA 1.255 57.278 56.100 -0.129 0.000 0.960 206 R CB -0.411 29.775 30.300 -0.190 0.000 0.858 206 R HN 0.398 nan 8.270 nan 0.000 0.439 207 V N 0.423 120.187 119.914 -0.250 0.000 2.380 207 V HA -0.267 3.854 4.120 0.001 0.000 0.251 207 V C 1.577 177.665 176.094 -0.009 0.000 1.063 207 V CA 1.870 64.034 62.300 -0.227 0.000 1.055 207 V CB -0.433 31.272 31.823 -0.197 0.000 0.657 207 V HN 0.387 nan 8.190 nan 0.000 0.455 208 Y N 0.485 120.784 120.300 -0.001 0.000 2.231 208 Y HA 0.233 4.783 4.550 0.001 0.000 0.294 208 Y C 2.562 178.309 175.900 -0.254 0.000 1.120 208 Y CA 0.740 58.804 58.100 -0.060 0.000 1.141 208 Y CB -1.505 36.925 38.460 -0.050 0.000 1.022 208 Y HN 0.283 nan 8.280 nan 0.000 0.523 209 A N 0.794 123.511 122.820 -0.172 0.000 1.873 209 A HA -0.276 4.045 4.320 0.001 0.000 0.218 209 A C 2.039 179.627 177.584 0.008 0.000 1.193 209 A CA 2.428 54.336 52.037 -0.215 0.000 0.629 209 A CB -1.090 17.899 19.000 -0.019 0.000 0.826 209 A HN 0.513 nan 8.150 nan 0.000 0.447 210 N N -1.841 116.913 118.700 0.091 0.000 2.106 210 N HA -0.143 4.598 4.740 0.001 0.000 0.188 210 N C 1.622 177.293 175.510 0.269 0.000 1.029 210 N CA 1.636 54.804 53.050 0.197 0.000 0.848 210 N CB -0.459 38.168 38.487 0.235 0.000 1.007 210 N HN 0.632 nan 8.380 nan 0.000 0.423 211 Y N 0.342 120.763 120.300 0.202 0.000 2.097 211 Y HA -0.278 4.273 4.550 0.001 0.000 0.282 211 Y C 1.647 177.520 175.900 -0.046 0.000 1.152 211 Y CA 1.571 59.699 58.100 0.046 0.000 1.136 211 Y CB -0.708 37.706 38.460 -0.076 0.000 0.975 211 Y HN 0.086 nan 8.280 nan 0.000 0.498 212 Y N -0.006 120.227 120.300 -0.112 0.000 2.163 212 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 212 Y C 2.523 178.382 175.900 -0.069 0.000 1.136 212 Y CA 1.689 59.678 58.100 -0.185 0.000 1.147 212 Y CB -0.846 37.631 38.460 0.028 0.000 0.987 212 Y HN 0.120 nan 8.280 nan 0.000 0.509 213 L N -0.463 120.871 121.223 0.185 0.000 2.141 213 L HA -0.183 4.158 4.340 0.001 0.000 0.209 213 L C 2.369 179.293 176.870 0.089 0.000 1.094 213 L CA 1.665 56.593 54.840 0.146 0.000 0.763 213 L CB -0.401 41.738 42.059 0.132 0.000 0.908 213 L HN 0.167 nan 8.230 nan 0.000 0.437 214 E N 0.917 121.144 120.200 0.044 0.000 2.107 214 E HA -0.223 4.127 4.350 0.001 0.000 0.191 214 E C 2.117 178.679 176.600 -0.064 0.000 0.982 214 E CA 1.236 57.642 56.400 0.011 0.000 0.809 214 E CB 0.018 29.734 29.700 0.026 0.000 0.756 214 E HN 0.201 nan 8.360 nan 0.000 0.459 215 K N -0.523 119.777 120.400 -0.167 0.000 2.147 215 K HA 0.004 4.325 4.320 0.001 0.000 0.205 215 K C 1.486 178.032 176.600 -0.089 0.000 1.049 215 K CA 1.376 57.537 56.287 -0.209 0.000 0.936 215 K CB -0.079 32.161 32.500 -0.432 0.000 0.722 215 K HN 0.009 nan 8.250 nan 0.000 0.446 216 S N -0.470 115.213 115.700 -0.027 0.000 2.593 216 S HA 0.121 4.591 4.470 0.001 0.000 0.217 216 S C 0.685 175.304 174.600 0.031 0.000 0.966 216 S CA 0.507 58.717 58.200 0.018 0.000 0.914 216 S CB 0.676 63.910 63.200 0.058 0.000 0.776 216 S HN 0.631 nan 8.310 nan 0.000 0.523 217 G N 1.486 110.300 108.800 0.023 0.000 2.225 217 G HA2 -0.271 3.690 3.960 0.001 0.000 0.267 217 G HA3 -0.271 3.690 3.960 0.001 0.000 0.267 217 G C 0.544 175.484 174.900 0.067 0.000 1.024 217 G CA 0.578 45.697 45.100 0.033 0.000 0.784 217 G HN 1.080 nan 8.290 nan 0.000 0.507 218 V N -3.088 116.897 119.914 0.118 0.000 3.253 218 V HA 0.557 4.678 4.120 0.001 0.000 0.320 218 V C 2.017 178.278 176.094 0.278 0.000 1.442 218 V CA 0.737 63.145 62.300 0.181 0.000 1.097 218 V CB 0.313 32.295 31.823 0.264 0.000 1.008 218 V HN 0.421 nan 8.190 nan 0.000 0.463 219 L N 1.497 122.846 121.223 0.211 0.000 2.081 219 L HA -0.121 4.220 4.340 0.001 0.000 0.212 219 L C 1.936 178.941 176.870 0.224 0.000 1.080 219 L CA 2.291 57.268 54.840 0.230 0.000 0.754 219 L CB -0.747 41.401 42.059 0.148 0.000 0.893 219 L HN 0.357 nan 8.230 nan 0.000 0.433 220 D N -0.846 119.636 120.400 0.136 0.000 2.371 220 D HA -0.123 4.517 4.640 0.001 0.000 0.221 220 D C 1.758 178.077 176.300 0.031 0.000 0.986 220 D CA 0.660 54.709 54.000 0.081 0.000 0.899 220 D CB 0.049 40.877 40.800 0.048 0.000 0.902 220 D HN 0.605 nan 8.370 nan 0.000 0.530 221 Q N -0.789 119.010 119.800 -0.002 0.000 2.360 221 Q HA 0.059 4.400 4.340 0.001 0.000 0.202 221 Q C -0.450 175.255 176.000 -0.492 0.000 0.915 221 Q CA 0.210 55.860 55.803 -0.256 0.000 0.943 221 Q CB 0.567 29.080 28.738 -0.374 0.000 1.064 221 Q HN 0.307 nan 8.270 nan 0.000 0.511 222 Y N -0.521 119.805 120.300 0.044 0.000 2.545 222 Y HA 0.313 4.863 4.550 0.001 0.000 0.348 222 Y C -0.115 175.817 175.900 0.053 0.000 1.002 222 Y CA -1.423 56.708 58.100 0.051 0.000 1.039 222 Y CB 1.206 39.709 38.460 0.073 0.000 1.271 222 Y HN -0.120 nan 8.280 nan 0.000 0.467 223 N N 1.453 120.284 118.700 0.219 0.000 2.419 223 N HA 0.476 5.216 4.740 0.001 0.000 0.264 223 N C -0.858 174.748 175.510 0.159 0.000 1.031 223 N CA -0.033 53.103 53.050 0.144 0.000 0.951 223 N CB 1.882 40.431 38.487 0.102 0.000 1.101 223 N HN 0.304 nan 8.380 nan 0.000 0.488 227 A N 1.238 124.085 122.820 0.045 0.000 1.930 227 A HA 0.422 4.743 4.320 0.001 0.000 0.217 227 A C 1.514 178.987 177.584 -0.184 0.000 1.175 227 A CA 2.018 54.068 52.037 0.021 0.000 0.627 227 A CB -0.734 18.408 19.000 0.237 0.000 0.815 227 A HN 1.400 nan 8.150 nan 0.000 0.443 228 G N -3.651 105.032 108.800 -0.195 0.000 2.198 228 G HA2 -0.111 3.850 3.960 0.001 0.000 0.156 228 G HA3 -0.111 3.850 3.960 0.001 0.000 0.156 228 G C -0.132 174.561 174.900 -0.344 0.000 1.012 228 G CA -0.098 44.829 45.100 -0.289 0.000 0.692 228 G HN 0.403 nan 8.290 nan 0.000 0.492 229 Y N 0.919 121.210 120.300 -0.015 0.000 2.387 229 Y HA 0.610 5.161 4.550 0.001 0.000 0.330 229 Y C 0.641 176.516 175.900 -0.041 0.000 1.133 229 Y CA -1.028 57.059 58.100 -0.022 0.000 1.152 229 Y CB 0.872 39.329 38.460 -0.005 0.000 1.215 229 Y HN 0.045 nan 8.280 nan 0.000 0.466 230 E N 1.140 121.404 120.200 0.107 0.000 2.406 230 E HA 0.222 4.572 4.350 0.001 0.000 0.258 230 E C 0.259 176.856 176.600 -0.004 0.000 1.043 230 E CA 0.070 56.480 56.400 0.018 0.000 0.929 230 E CB 0.315 30.012 29.700 -0.005 0.000 0.969 230 E HN 0.732 nan 8.360 nan 0.000 0.462 231 G N 2.765 111.534 108.800 -0.053 0.000 2.476 231 G HA2 0.307 4.268 3.960 0.001 0.000 0.286 231 G HA3 0.307 4.268 3.960 0.001 0.000 0.286 231 G C -0.589 174.212 174.900 -0.164 0.000 1.177 231 G CA -0.787 44.248 45.100 -0.108 0.000 0.870 231 G HN 0.604 nan 8.290 nan 0.000 0.528 232 E N -0.078 119.990 120.200 -0.219 0.000 2.313 232 E HA 0.469 4.819 4.350 0.001 0.000 0.276 232 E C -0.539 175.815 176.600 -0.411 0.000 1.031 232 E CA -0.550 55.699 56.400 -0.252 0.000 0.857 232 E CB 1.192 30.773 29.700 -0.197 0.000 1.040 232 E HN 0.122 nan 8.360 nan 0.000 0.408 233 S N 2.816 118.319 115.700 -0.328 0.000 2.457 233 S HA 0.319 4.790 4.470 0.001 0.000 0.289 233 S C -0.740 173.688 174.600 -0.287 0.000 1.163 233 S CA -0.767 57.215 58.200 -0.363 0.000 1.078 233 S CB 0.132 63.187 63.200 -0.242 0.000 0.987 233 S HN 0.335 nan 8.310 nan 0.000 0.482 234 F N 2.359 122.120 119.950 -0.315 0.000 2.456 234 F HA 0.603 5.130 4.527 0.001 0.000 0.358 234 F C 0.783 176.299 175.800 -0.474 0.000 1.095 234 F CA -0.892 56.892 58.000 -0.359 0.000 1.216 234 F CB 0.272 38.971 39.000 -0.502 0.000 1.125 234 F HN 0.647 nan 8.300 nan 0.000 0.549 235 A N 2.204 125.135 122.820 0.184 0.000 2.564 235 A HA 0.848 5.169 4.320 0.001 0.000 0.288 235 A C -1.556 176.332 177.584 0.507 0.000 1.164 235 A CA -0.757 51.483 52.037 0.339 0.000 0.712 235 A CB 1.290 20.448 19.000 0.264 0.000 1.303 235 A HN 0.393 nan 8.150 nan 0.000 0.418 236 V N 0.404 120.523 119.914 0.342 0.000 2.483 236 V HA 0.671 4.792 4.120 0.001 0.000 0.295 236 V C 0.797 176.981 176.094 0.149 0.000 1.035 236 V CA 0.014 62.379 62.300 0.107 0.000 0.896 236 V CB 1.545 33.118 31.823 -0.416 0.000 0.986 236 V HN 1.239 nan 8.190 nan 0.000 0.447 237 G N 2.333 111.212 108.800 0.133 0.000 2.356 237 G HA2 0.758 4.719 3.960 0.001 0.000 0.322 237 G HA3 0.758 4.719 3.960 0.001 0.000 0.322 237 G C -0.564 174.241 174.900 -0.158 0.000 1.125 237 G CA -0.025 44.940 45.100 -0.225 0.000 0.885 237 G HN 1.152 nan 8.290 nan 0.000 0.467 238 A N 2.430 125.125 122.820 -0.209 0.000 2.527 238 A HA 0.814 5.135 4.320 0.001 0.000 0.293 238 A C 0.095 177.629 177.584 -0.083 0.000 1.117 238 A CA -0.918 51.063 52.037 -0.093 0.000 0.723 238 A CB 1.286 20.264 19.000 -0.035 0.000 1.313 238 A HN 0.696 nan 8.150 nan 0.000 0.411 239 R N 0.610 121.097 120.500 -0.021 0.000 2.570 239 R HA 0.080 4.421 4.340 0.001 0.000 0.277 239 R C 0.618 176.919 176.300 0.002 0.000 1.039 239 R CA 0.043 56.142 56.100 -0.003 0.000 1.065 239 R CB 0.541 30.861 30.300 0.033 0.000 0.964 239 R HN 0.732 nan 8.270 nan 0.000 0.428 240 K N 1.285 121.686 120.400 0.001 0.000 2.218 240 K HA -0.171 4.149 4.320 0.001 0.000 0.205 240 K C 1.778 178.392 176.600 0.022 0.000 1.046 240 K CA 1.649 57.943 56.287 0.012 0.000 0.933 240 K CB -0.123 32.389 32.500 0.020 0.000 0.728 240 K HN 0.517 nan 8.250 nan 0.000 0.454 241 V N -1.340 118.593 119.914 0.031 0.000 2.871 241 V HA -0.069 4.052 4.120 0.001 0.000 0.256 241 V C 0.686 176.810 176.094 0.050 0.000 1.082 241 V CA 1.187 63.509 62.300 0.037 0.000 1.105 241 V CB -0.212 31.637 31.823 0.042 0.000 0.713 241 V HN 0.059 nan 8.190 nan 0.000 0.473 242 D N 1.335 121.775 120.400 0.067 0.000 2.801 242 D HA 0.166 4.807 4.640 0.001 0.000 0.232 242 D C 1.232 177.567 176.300 0.058 0.000 1.128 242 D CA 0.177 54.240 54.000 0.104 0.000 1.003 242 D CB 0.683 41.586 40.800 0.172 0.000 1.110 242 D HN 0.521 nan 8.370 nan 0.000 0.477 243 K N -0.508 119.908 120.400 0.026 0.000 2.057 243 K HA -0.084 4.237 4.320 0.001 0.000 0.206 243 K C 1.815 178.375 176.600 -0.066 0.000 1.050 243 K CA 1.003 57.282 56.287 -0.013 0.000 0.935 243 K CB 0.155 32.647 32.500 -0.013 0.000 0.715 243 K HN 0.113 nan 8.250 nan 0.000 0.439 244 T N 2.112 116.620 114.554 -0.077 0.000 2.788 244 T HA -0.131 4.220 4.350 0.001 0.000 0.268 244 T C 1.734 176.197 174.700 -0.395 0.000 1.044 244 T CA 0.959 62.913 62.100 -0.242 0.000 1.139 244 T CB -0.204 68.533 68.868 -0.219 0.000 0.867 244 T HN 0.082 nan 8.240 nan 0.000 0.454 245 L N 1.277 122.434 121.223 -0.111 0.000 2.012 245 L HA -0.054 4.286 4.340 0.001 0.000 0.210 245 L C 2.096 178.879 176.870 -0.146 0.000 1.073 245 L CA 1.601 56.428 54.840 -0.020 0.000 0.748 245 L CB -0.773 41.452 42.059 0.278 0.000 0.891 245 L HN 0.149 nan 8.230 nan 0.000 0.431 246 I N -0.106 120.405 120.570 -0.099 0.000 2.163 246 I HA -0.310 3.860 4.170 0.001 0.000 0.243 246 I C 2.483 178.498 176.117 -0.171 0.000 1.085 246 I CA 1.587 62.823 61.300 -0.107 0.000 1.347 246 I CB -1.146 36.823 38.000 -0.052 0.000 1.044 246 I HN 0.382 nan 8.210 nan 0.000 0.408 247 K N 0.346 120.631 120.400 -0.192 0.000 2.148 247 K HA -0.135 4.185 4.320 0.001 0.000 0.204 247 K C 1.980 178.423 176.600 -0.262 0.000 1.050 247 K CA 0.794 56.965 56.287 -0.193 0.000 0.942 247 K CB -0.004 32.392 32.500 -0.173 0.000 0.724 247 K HN 0.156 nan 8.250 nan 0.000 0.446 248 K N 0.820 120.960 120.400 -0.433 0.000 2.288 248 K HA -0.006 4.314 4.320 0.001 0.000 0.201 248 K C 1.933 178.354 176.600 -0.300 0.000 1.048 248 K CA 0.900 56.889 56.287 -0.496 0.000 0.956 248 K CB -0.019 31.722 32.500 -1.266 0.000 0.746 248 K HN 0.220 nan 8.250 nan 0.000 0.461 249 I N 0.730 121.084 120.570 -0.360 0.000 2.333 249 I HA -0.218 3.953 4.170 0.001 0.000 0.246 249 I C 1.755 177.453 176.117 -0.700 0.000 1.106 249 I CA 0.847 61.839 61.300 -0.513 0.000 1.411 249 I CB -0.292 37.396 38.000 -0.520 0.000 1.082 249 I HN 0.216 nan 8.210 nan 0.000 0.420 250 N N 0.490 118.928 118.700 -0.438 0.000 2.094 250 N HA -0.257 4.483 4.740 0.001 0.000 0.191 250 N C 1.814 177.263 175.510 -0.101 0.000 1.023 250 N CA 1.288 54.202 53.050 -0.227 0.000 0.857 250 N CB -0.077 38.365 38.487 -0.075 0.000 1.013 250 N HN 0.439 nan 8.380 nan 0.000 0.426 251 Q N -0.101 119.646 119.800 -0.088 0.000 2.119 251 Q HA -0.048 4.292 4.340 0.001 0.000 0.201 251 Q C 2.369 178.393 176.000 0.039 0.000 0.972 251 Q CA 1.115 56.920 55.803 0.004 0.000 0.847 251 Q CB -0.119 28.632 28.738 0.021 0.000 0.903 251 Q HN 0.426 nan 8.270 nan 0.000 0.433 252 G N 0.580 109.378 108.800 -0.004 0.000 2.422 252 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 252 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 252 G C 1.001 176.001 174.900 0.167 0.000 1.146 252 G CA 0.543 45.663 45.100 0.033 0.000 0.769 252 G HN 0.174 nan 8.290 nan 0.000 0.547 253 F N 1.352 121.378 119.950 0.126 0.000 2.069 253 F HA 0.002 4.530 4.527 0.001 0.000 0.298 253 F C 2.705 178.579 175.800 0.123 0.000 1.113 253 F CA 1.104 59.204 58.000 0.166 0.000 1.214 253 F CB -1.000 38.071 39.000 0.118 0.000 0.978 253 F HN 0.266 nan 8.300 nan 0.000 0.474 254 E N -0.443 119.918 120.200 0.269 0.000 2.058 254 E HA -0.201 4.150 4.350 0.001 0.000 0.194 254 E C 2.118 178.832 176.600 0.190 0.000 0.997 254 E CA 2.061 58.568 56.400 0.178 0.000 0.801 254 E CB -0.509 29.257 29.700 0.111 0.000 0.746 254 E HN 0.321 nan 8.360 nan 0.000 0.450 255 T N 1.878 116.522 114.554 0.150 0.000 2.665 255 T HA -0.167 4.184 4.350 0.001 0.000 0.268 255 T C 1.974 176.761 174.700 0.145 0.000 1.035 255 T CA 1.042 63.208 62.100 0.110 0.000 1.151 255 T CB -0.253 68.645 68.868 0.049 0.000 0.862 255 T HN 0.103 nan 8.240 nan 0.000 0.438 256 L N -0.757 120.596 121.223 0.216 0.000 2.141 256 L HA -0.054 4.287 4.340 0.001 0.000 0.209 256 L C 2.374 179.421 176.870 0.296 0.000 1.094 256 L CA 1.333 56.328 54.840 0.258 0.000 0.763 256 L CB -0.527 41.752 42.059 0.366 0.000 0.908 256 L HN 0.257 nan 8.230 nan 0.000 0.437 257 Y N 0.907 121.318 120.300 0.184 0.000 2.439 257 Y HA -0.138 4.413 4.550 0.001 0.000 0.292 257 Y C 2.352 178.305 175.900 0.090 0.000 1.130 257 Y CA 1.282 59.455 58.100 0.122 0.000 1.254 257 Y CB 0.046 38.481 38.460 -0.042 0.000 1.000 257 Y HN 0.023 nan 8.280 nan 0.000 0.554 258 K N -0.265 120.215 120.400 0.134 0.000 2.314 258 K HA -0.032 4.288 4.320 0.001 0.000 0.198 258 K C 1.076 177.686 176.600 0.017 0.000 1.045 258 K CA 0.950 57.273 56.287 0.061 0.000 0.988 258 K CB -0.011 32.544 32.500 0.091 0.000 0.783 258 K HN 0.391 nan 8.250 nan 0.000 0.484 259 N N -0.522 118.199 118.700 0.035 0.000 2.280 259 N HA 0.049 4.790 4.740 0.001 0.000 0.192 259 N C 0.911 176.426 175.510 0.008 0.000 1.109 259 N CA 0.656 53.719 53.050 0.022 0.000 0.855 259 N CB 0.792 39.299 38.487 0.033 0.000 0.974 259 N HN 0.143 nan 8.380 nan 0.000 0.482 260 G N -0.091 108.699 108.800 -0.017 0.000 2.176 260 G HA2 -0.328 3.632 3.960 0.001 0.000 0.253 260 G HA3 -0.328 3.632 3.960 0.001 0.000 0.253 260 G C 0.924 175.850 174.900 0.042 0.000 0.979 260 G CA 0.448 45.530 45.100 -0.030 0.000 0.641 260 G HN 0.310 nan 8.290 nan 0.000 0.530 261 E N -0.332 119.921 120.200 0.088 0.000 2.051 261 E HA -0.023 4.328 4.350 0.001 0.000 0.192 261 E C 1.974 178.673 176.600 0.165 0.000 0.991 261 E CA 1.150 57.614 56.400 0.108 0.000 0.799 261 E CB -0.330 29.432 29.700 0.103 0.000 0.748 261 E HN 0.617 nan 8.360 nan 0.000 0.449 262 F N 2.000 122.028 119.950 0.130 0.000 2.091 262 F HA -0.288 4.239 4.527 0.001 0.000 0.299 262 F C 2.373 178.319 175.800 0.244 0.000 1.103 262 F CA 1.827 59.963 58.000 0.228 0.000 1.228 262 F CB 0.032 39.259 39.000 0.379 0.000 0.984 262 F HN 0.008 nan 8.300 nan 0.000 0.477 263 Q N 0.424 120.463 119.800 0.399 0.000 2.124 263 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 263 Q C 2.100 178.208 176.000 0.181 0.000 0.977 263 Q CA 1.851 57.827 55.803 0.288 0.000 0.850 263 Q CB -0.275 28.530 28.738 0.113 0.000 0.901 263 Q HN 0.385 nan 8.270 nan 0.000 0.429 264 K N 0.211 120.681 120.400 0.117 0.000 2.002 264 K HA -0.107 4.214 4.320 0.001 0.000 0.209 264 K C 2.081 178.729 176.600 0.080 0.000 1.048 264 K CA 1.361 57.691 56.287 0.072 0.000 0.930 264 K CB -0.261 32.264 32.500 0.042 0.000 0.714 264 K HN 0.185 nan 8.250 nan 0.000 0.438 265 I N 0.664 121.282 120.570 0.080 0.000 2.163 265 I HA -0.318 3.853 4.170 0.001 0.000 0.243 265 I C 2.686 178.995 176.117 0.320 0.000 1.085 265 I CA 1.081 62.455 61.300 0.124 0.000 1.347 265 I CB -0.402 37.567 38.000 -0.053 0.000 1.044 265 I HN 0.173 nan 8.210 nan 0.000 0.408 266 S N 0.817 116.710 115.700 0.323 0.000 2.359 266 S HA -0.261 4.210 4.470 0.001 0.000 0.224 266 S C 2.009 176.806 174.600 0.327 0.000 1.035 266 S CA 2.065 60.546 58.200 0.468 0.000 1.018 266 S CB -0.538 62.917 63.200 0.425 0.000 0.876 266 S HN 0.491 nan 8.310 nan 0.000 0.448 267 N N 0.978 119.806 118.700 0.214 0.000 2.120 267 N HA -0.167 4.573 4.740 0.001 0.000 0.188 267 N C 1.984 177.513 175.510 0.032 0.000 1.024 267 N CA 1.427 54.556 53.050 0.130 0.000 0.852 267 N CB -0.343 38.199 38.487 0.091 0.000 1.003 267 N HN 0.522 nan 8.380 nan 0.000 0.424 268 K N -0.294 120.086 120.400 -0.033 0.000 2.044 268 K HA -0.170 4.151 4.320 0.001 0.000 0.210 268 K C 1.702 178.043 176.600 -0.431 0.000 1.049 268 K CA 1.694 57.831 56.287 -0.250 0.000 0.927 268 K CB -0.247 32.052 32.500 -0.334 0.000 0.713 268 K HN 0.258 nan 8.250 nan 0.000 0.443 269 W N -1.007 120.191 121.300 -0.170 0.000 2.539 269 W HA 0.105 4.765 4.660 0.001 0.000 0.281 269 W C 1.348 177.510 176.519 -0.595 0.000 1.220 269 W CA -0.034 57.043 57.345 -0.446 0.000 1.332 269 W CB 0.167 29.162 29.460 -0.774 0.000 1.095 269 W HN 0.003 nan 8.180 nan 0.000 0.571 270 F N -1.026 119.061 119.950 0.229 0.000 2.728 270 F HA 0.411 4.939 4.527 0.001 0.000 0.314 270 F C 1.832 177.681 175.800 0.082 0.000 1.094 270 F CA 0.219 58.295 58.000 0.126 0.000 1.217 270 F CB -0.126 38.901 39.000 0.046 0.000 1.056 270 F HN -0.033 nan 8.300 nan 0.000 0.577 271 G N 0.716 109.627 108.800 0.186 0.000 2.155 271 G HA2 -0.275 3.686 3.960 0.001 0.000 0.257 271 G HA3 -0.275 3.686 3.960 0.001 0.000 0.257 271 G C 0.130 175.121 174.900 0.152 0.000 0.983 271 G CA 0.582 45.760 45.100 0.131 0.000 0.676 271 G HN 0.406 nan 8.290 nan 0.000 0.528 272 E N -1.109 119.214 120.200 0.205 0.000 2.445 272 E HA 0.389 4.740 4.350 0.001 0.000 0.279 272 E C -1.755 174.982 176.600 0.228 0.000 1.018 272 E CA -0.977 55.532 56.400 0.181 0.000 0.816 272 E CB 1.295 31.081 29.700 0.144 0.000 1.356 272 E HN 0.038 nan 8.360 nan 0.000 0.462 273 D N 1.205 121.733 120.400 0.213 0.000 2.347 273 D HA 0.137 4.777 4.640 0.001 0.000 0.235 273 D C 0.403 176.851 176.300 0.247 0.000 1.149 273 D CA -0.310 53.866 54.000 0.294 0.000 0.850 273 D CB 1.369 42.343 40.800 0.289 0.000 1.061 273 D HN 0.268 nan 8.370 nan 0.000 0.487 274 V N 1.880 121.972 119.914 0.296 0.000 3.647 274 V HA 0.494 4.615 4.120 0.001 0.000 0.279 274 V C 0.947 177.168 176.094 0.213 0.000 1.314 274 V CA -0.026 62.361 62.300 0.146 0.000 1.125 274 V CB -0.757 31.033 31.823 -0.055 0.000 0.907 274 V HN 0.556 nan 8.190 nan 0.000 0.434 275 A N 2.340 125.371 122.820 0.353 0.000 2.565 275 A HA 0.432 4.753 4.320 0.001 0.000 0.237 275 A C 0.967 178.460 177.584 -0.151 0.000 1.053 275 A CA 0.884 52.911 52.037 -0.018 0.000 0.755 275 A CB -0.352 18.371 19.000 -0.461 0.000 0.980 275 A HN 0.879 nan 8.150 nan 0.000 0.506 276 T N 0.255 114.685 114.554 -0.206 0.000 2.816 276 T HA 0.306 4.656 4.350 0.001 0.000 0.282 276 T C 0.448 175.010 174.700 -0.231 0.000 0.993 276 T CA 0.269 62.263 62.100 -0.177 0.000 0.994 276 T CB 0.547 69.327 68.868 -0.146 0.000 1.025 276 T HN 0.528 nan 8.240 nan 0.000 0.529 277 D N 0.179 120.481 120.400 -0.164 0.000 2.149 277 D HA -0.078 4.563 4.640 0.001 0.000 0.198 277 D C 2.249 178.451 176.300 -0.164 0.000 0.990 277 D CA 1.293 55.201 54.000 -0.153 0.000 0.839 277 D CB -0.234 40.507 40.800 -0.097 0.000 0.948 277 D HN 0.615 nan 8.370 nan 0.000 0.460 278 Q N -0.231 119.489 119.800 -0.133 0.000 2.124 278 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 278 Q C 2.118 178.045 176.000 -0.122 0.000 0.977 278 Q CA 0.730 56.479 55.803 -0.091 0.000 0.850 278 Q CB -0.041 28.675 28.738 -0.037 0.000 0.901 278 Q HN 0.198 nan 8.270 nan 0.000 0.429 279 V N 0.559 120.323 119.914 -0.249 0.000 2.548 279 V HA -0.142 3.979 4.120 0.001 0.000 0.249 279 V C 0.946 176.724 176.094 -0.527 0.000 1.055 279 V CA 1.196 63.272 62.300 -0.372 0.000 1.065 279 V CB -0.293 31.098 31.823 -0.721 0.000 0.681 279 V HN 0.266 nan 8.190 nan 0.000 0.462 290 H N 0.000 119.067 119.070 -0.005 0.000 2.539 290 H HA 0.000 4.556 4.556 0.001 0.000 0.296 290 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 290 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496