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 1iil_1_A DATA FIRST_RESID 22 DATA SEQUENCE PPGHFKDPKR LYCKNGGFFL RIHPDGRVDG VREKSDPHIK LQLQAEERGV DATA SEQUENCE VSIKGVSANR YLAMKEDGRL LASKSVTDEC FFFERLESNN YNTYRSRKYT DATA SEQUENCE SWYVALKRTG QYKLGSKTGP GQKAILFLPM SAKS 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.322 177.300 0.036 0.000 1.155 22 P CA 0.000 63.115 63.100 0.026 0.000 0.800 22 P CB 0.000 31.711 31.700 0.019 0.000 0.726 23 P HA 0.413 nan 4.420 nan 0.000 0.258 23 P C 0.249 177.578 177.300 0.048 0.000 1.172 23 P CA 1.038 64.160 63.100 0.036 0.000 0.762 23 P CB 0.022 31.736 31.700 0.024 0.000 0.764 24 G N 0.576 109.415 108.800 0.065 0.000 2.347 24 G HA2 0.202 4.330 3.960 0.281 0.000 0.477 24 G HA3 0.202 4.330 3.960 0.281 0.000 0.477 24 G C -2.040 172.943 174.900 0.137 0.000 1.349 24 G CA -0.888 44.261 45.100 0.083 0.000 1.000 24 G HN 0.975 nan 8.290 nan 0.000 0.605 25 H N 0.137 119.214 119.070 0.012 0.000 2.947 25 H HA 0.402 5.129 4.556 0.284 0.000 0.354 25 H C 1.415 176.718 175.328 -0.042 0.000 1.085 25 H CA -0.039 55.995 56.048 -0.025 0.000 1.253 25 H CB 1.331 31.017 29.762 -0.126 0.000 1.757 25 H HN 0.745 nan 8.280 nan 0.000 0.523 26 F N 4.676 124.318 119.950 -0.512 0.000 2.192 26 F HA -0.142 4.545 4.527 0.267 0.000 0.301 26 F C 1.919 177.677 175.800 -0.070 0.000 1.079 26 F CA 1.422 59.276 58.000 -0.243 0.000 1.303 26 F CB -0.206 38.646 39.000 -0.247 0.000 1.024 26 F HN 0.372 nan 8.300 nan 0.000 0.494 27 K N -0.011 119.968 120.400 -0.702 0.000 2.418 27 K HA 0.028 4.517 4.320 0.281 0.000 0.195 27 K C -0.302 176.280 176.600 -0.030 0.000 1.035 27 K CA 0.340 56.494 56.287 -0.222 0.000 1.003 27 K CB -0.515 31.820 32.500 -0.275 0.000 0.793 27 K HN 0.130 nan 8.250 nan 0.000 0.494 28 D N 3.847 124.253 120.400 0.011 0.000 2.414 28 D HA 0.117 4.925 4.640 0.281 0.000 0.242 28 D C -2.170 174.144 176.300 0.022 0.000 1.129 28 D CA -1.780 52.231 54.000 0.017 0.000 0.885 28 D CB 0.787 41.607 40.800 0.033 0.000 1.198 28 D HN 0.129 nan 8.370 nan 0.000 0.437 29 P HA 0.098 nan 4.420 nan 0.000 0.272 29 P C -0.411 176.899 177.300 0.015 0.000 1.230 29 P CA -0.190 62.914 63.100 0.007 0.000 0.788 29 P CB 1.162 32.855 31.700 -0.013 0.000 0.949 30 K N 1.225 121.637 120.400 0.020 0.000 2.495 30 K HA 0.483 4.971 4.320 0.281 0.000 0.268 30 K C -0.056 176.569 176.600 0.041 0.000 1.008 30 K CA -0.892 55.420 56.287 0.041 0.000 0.882 30 K CB 2.302 34.847 32.500 0.074 0.000 1.443 30 K HN 0.417 nan 8.250 nan 0.000 0.447 31 R N 0.791 121.341 120.500 0.083 0.000 2.532 31 R HA 0.504 5.013 4.340 0.281 0.000 0.295 31 R C -0.425 176.039 176.300 0.272 0.000 0.968 31 R CA -0.796 55.388 56.100 0.139 0.000 0.916 31 R CB 0.988 31.337 30.300 0.082 0.000 1.124 31 R HN 0.354 nan 8.270 nan 0.000 0.463 32 L N 3.696 125.108 121.223 0.315 0.000 2.295 32 L HA 0.307 4.815 4.340 0.281 0.000 0.281 32 L C -0.914 176.284 176.870 0.547 0.000 1.018 32 L CA -0.830 54.221 54.840 0.353 0.000 0.841 32 L CB 0.687 42.804 42.059 0.097 0.000 1.218 32 L HN 0.563 nan 8.230 nan 0.000 0.424 33 Y N 3.961 124.488 120.300 0.378 0.000 2.336 33 Y HA 0.221 4.911 4.550 0.234 0.000 0.335 33 Y C 0.011 175.971 175.900 0.099 0.000 1.046 33 Y CA -0.353 57.811 58.100 0.106 0.000 1.198 33 Y CB 1.128 39.568 38.460 -0.034 0.000 1.182 33 Y HN 0.594 nan 8.280 nan 0.000 0.502 34 C N 8.577 127.566 119.300 -0.518 0.000 2.307 34 C HA 0.255 4.883 4.460 0.281 0.000 0.340 34 C C 1.628 176.101 174.990 -0.862 0.000 1.275 34 C CA -0.697 57.857 59.018 -0.774 0.000 1.811 34 C CB -0.450 26.875 27.740 -0.692 0.000 2.372 34 C HN 1.165 nan 8.230 nan 0.000 0.531 35 K N 4.138 124.200 120.400 -0.563 0.000 2.209 35 K HA -0.140 4.348 4.320 0.281 0.000 0.204 35 K C 0.931 177.317 176.600 -0.356 0.000 1.048 35 K CA 1.061 57.132 56.287 -0.360 0.000 0.940 35 K CB -0.179 32.033 32.500 -0.479 0.000 0.729 35 K HN 0.837 nan 8.250 nan 0.000 0.451 36 N N -0.251 118.226 118.700 -0.373 0.000 2.402 36 N HA -0.011 4.897 4.740 0.281 0.000 0.259 36 N C 0.207 175.623 175.510 -0.156 0.000 1.167 36 N CA 0.515 53.428 53.050 -0.228 0.000 0.949 36 N CB 0.400 38.772 38.487 -0.192 0.000 1.212 36 N HN 0.458 nan 8.380 nan 0.000 0.493 37 G N 2.664 111.363 108.800 -0.169 0.000 2.267 37 G HA2 -0.307 3.821 3.960 0.281 0.000 0.257 37 G HA3 -0.307 3.821 3.960 0.281 0.000 0.257 37 G C 0.693 175.249 174.900 -0.573 0.000 0.998 37 G CA 0.143 45.103 45.100 -0.233 0.000 0.620 37 G HN 1.268 nan 8.290 nan 0.000 0.529 38 G N -0.996 107.442 108.800 -0.604 0.000 2.256 38 G HA2 -0.077 4.051 3.960 0.281 0.000 0.272 38 G HA3 -0.077 4.051 3.960 0.281 0.000 0.272 38 G C 0.103 174.434 174.900 -0.948 0.000 1.076 38 G CA 0.436 44.998 45.100 -0.897 0.000 0.882 38 G HN 1.250 nan 8.290 nan 0.000 0.497 39 F N -0.962 118.618 119.950 -0.617 0.000 2.425 39 F HA 0.754 5.444 4.527 0.271 0.000 0.331 39 F C 0.688 176.250 175.800 -0.396 0.000 1.085 39 F CA -1.098 56.682 58.000 -0.367 0.000 1.028 39 F CB 0.992 39.896 39.000 -0.159 0.000 1.177 39 F HN 0.014 nan 8.300 nan 0.000 0.487 40 F N 2.552 122.624 119.950 0.204 0.000 2.394 40 F HA 0.342 5.010 4.527 0.234 0.000 0.340 40 F C 0.032 175.930 175.800 0.164 0.000 1.105 40 F CA -0.834 57.276 58.000 0.184 0.000 1.124 40 F CB 0.905 40.001 39.000 0.161 0.000 1.145 40 F HN 0.143 nan 8.300 nan 0.000 0.505 41 L N 4.805 126.228 121.223 0.334 0.000 2.513 41 L HA 0.192 4.701 4.340 0.281 0.000 0.272 41 L C -0.003 176.926 176.870 0.098 0.000 1.187 41 L CA 0.346 55.292 54.840 0.177 0.000 0.895 41 L CB 0.011 42.103 42.059 0.055 0.000 1.147 41 L HN 0.684 nan 8.230 nan 0.000 0.483 42 R N 5.619 126.134 120.500 0.025 0.000 2.534 42 R HA 0.597 5.105 4.340 0.281 0.000 0.301 42 R C -1.386 174.812 176.300 -0.170 0.000 0.961 42 R CA -0.626 55.431 56.100 -0.071 0.000 0.871 42 R CB 0.950 31.177 30.300 -0.123 0.000 1.170 42 R HN 0.759 nan 8.270 nan 0.000 0.446 43 I N 5.307 125.783 120.570 -0.157 0.000 2.359 43 I HA 0.257 4.595 4.170 0.281 0.000 0.284 43 I C -0.008 175.984 176.117 -0.209 0.000 1.018 43 I CA -0.843 60.367 61.300 -0.150 0.000 1.173 43 I CB 0.933 38.875 38.000 -0.097 0.000 1.326 43 I HN 0.506 nan 8.210 nan 0.000 0.462 44 H N 6.877 125.870 119.070 -0.128 0.000 2.707 44 H HA 0.096 4.824 4.556 0.287 0.000 0.359 44 H C -1.570 173.593 175.328 -0.275 0.000 1.113 44 H CA -1.580 54.298 56.048 -0.283 0.000 1.422 44 H CB 0.828 30.492 29.762 -0.162 0.000 1.443 44 H HN 0.326 nan 8.280 nan 0.000 0.591 45 P HA -0.148 nan 4.420 nan 0.000 0.218 45 P C 0.880 178.148 177.300 -0.055 0.000 1.146 45 P CA 1.506 64.524 63.100 -0.135 0.000 0.813 45 P CB 0.236 31.859 31.700 -0.128 0.000 0.778 46 D N -2.435 117.942 120.400 -0.039 0.000 2.328 46 D HA 0.074 4.882 4.640 0.281 0.000 0.221 46 D C 1.311 177.611 176.300 0.000 0.000 1.072 46 D CA 0.622 54.609 54.000 -0.022 0.000 0.850 46 D CB -0.448 40.327 40.800 -0.042 0.000 0.922 46 D HN 0.220 nan 8.370 nan 0.000 0.516 47 G N 1.115 109.923 108.800 0.013 0.000 2.195 47 G HA2 -0.297 3.832 3.960 0.281 0.000 0.246 47 G HA3 -0.297 3.832 3.960 0.281 0.000 0.246 47 G C 0.339 175.268 174.900 0.049 0.000 0.984 47 G CA -0.274 44.839 45.100 0.022 0.000 0.633 47 G HN 0.392 nan 8.290 nan 0.000 0.525 48 R N -0.075 120.481 120.500 0.094 0.000 2.543 48 R HA 0.498 5.007 4.340 0.281 0.000 0.277 48 R C -0.234 176.180 176.300 0.190 0.000 1.074 48 R CA -0.069 56.124 56.100 0.156 0.000 1.076 48 R CB 1.390 31.787 30.300 0.162 0.000 0.993 48 R HN 0.098 nan 8.270 nan 0.000 0.459 49 V N 3.906 123.918 119.914 0.164 0.000 2.487 49 V HA 0.268 4.557 4.120 0.281 0.000 0.298 49 V C -0.312 175.897 176.094 0.193 0.000 1.028 49 V CA -0.505 61.857 62.300 0.103 0.000 0.860 49 V CB 1.398 33.228 31.823 0.012 0.000 0.991 49 V HN 0.962 nan 8.190 nan 0.000 0.427 50 D N 3.288 123.744 120.400 0.093 0.000 3.236 50 D HA 0.676 5.484 4.640 0.281 0.000 0.325 50 D C -0.221 176.080 176.300 0.003 0.000 1.352 50 D CA -0.323 53.716 54.000 0.065 0.000 0.979 50 D CB 1.612 42.454 40.800 0.070 0.000 1.410 50 D HN 0.706 nan 8.370 nan 0.000 0.588 51 G N -1.188 107.561 108.800 -0.084 0.000 2.620 51 G HA2 0.656 4.785 3.960 0.281 0.000 0.301 51 G HA3 0.656 4.785 3.960 0.281 0.000 0.301 51 G C -0.813 174.119 174.900 0.053 0.000 1.347 51 G CA -0.495 44.587 45.100 -0.031 0.000 0.971 51 G HN 1.019 nan 8.290 nan 0.000 0.488 52 V N -0.795 119.327 119.914 0.346 0.000 3.130 52 V HA 0.630 4.918 4.120 0.281 0.000 0.310 52 V C 0.522 176.929 176.094 0.523 0.000 1.158 52 V CA -1.267 61.306 62.300 0.455 0.000 1.029 52 V CB 2.090 34.077 31.823 0.273 0.000 1.057 52 V HN 0.747 nan 8.190 nan 0.000 0.436 53 R N -0.623 120.101 120.500 0.374 0.000 2.290 53 R HA 0.223 4.731 4.340 0.281 0.000 0.197 53 R C 0.127 176.627 176.300 0.333 0.000 0.913 53 R CA -0.077 56.168 56.100 0.242 0.000 1.040 53 R CB 0.369 30.672 30.300 0.005 0.000 0.992 53 R HN 0.822 nan 8.270 nan 0.000 0.500 54 E N 2.741 123.097 120.200 0.259 0.000 2.029 54 E HA -0.046 4.472 4.350 0.281 0.000 0.276 54 E C 0.753 177.399 176.600 0.077 0.000 1.163 54 E CA 0.064 56.558 56.400 0.157 0.000 0.909 54 E CB 0.636 30.399 29.700 0.105 0.000 1.046 54 E HN 0.187 nan 8.360 nan 0.000 0.406 55 K N 2.074 122.490 120.400 0.026 0.000 2.281 55 K HA -0.178 4.310 4.320 0.281 0.000 0.203 55 K C 1.551 178.037 176.600 -0.190 0.000 1.046 55 K CA 1.566 57.715 56.287 -0.231 0.000 0.938 55 K CB 0.000 32.425 32.500 -0.126 0.000 0.737 55 K HN 0.266 nan 8.250 nan 0.000 0.458 56 S N 0.827 116.475 115.700 -0.086 0.000 2.496 56 S HA -0.083 4.555 4.470 0.281 0.000 0.224 56 S C 0.384 174.932 174.600 -0.086 0.000 0.996 56 S CA -0.132 58.022 58.200 -0.077 0.000 0.927 56 S CB -0.446 62.730 63.200 -0.039 0.000 0.774 56 S HN 0.438 nan 8.310 nan 0.000 0.524 57 D N 2.658 123.015 120.400 -0.071 0.000 2.533 57 D HA 0.022 4.830 4.640 0.281 0.000 0.236 57 D C -1.351 174.863 176.300 -0.143 0.000 1.137 57 D CA -1.185 52.772 54.000 -0.072 0.000 0.867 57 D CB 1.462 42.261 40.800 -0.002 0.000 1.170 57 D HN 0.208 nan 8.370 nan 0.000 0.474 58 P HA -0.067 nan 4.420 nan 0.000 0.236 58 P C 0.394 177.488 177.300 -0.343 0.000 1.177 58 P CA 0.683 63.592 63.100 -0.319 0.000 0.773 58 P CB 0.253 31.716 31.700 -0.395 0.000 0.878 59 H N 0.014 119.055 119.070 -0.048 0.000 2.519 59 H HA 0.235 4.958 4.556 0.278 0.000 0.289 59 H C 1.617 176.890 175.328 -0.091 0.000 1.040 59 H CA 0.159 56.163 56.048 -0.075 0.000 1.165 59 H CB -0.085 29.618 29.762 -0.097 0.000 1.462 59 H HN 0.350 nan 8.280 nan 0.000 0.555 60 I N -2.325 118.240 120.570 -0.010 0.000 4.018 60 I HA 0.226 4.564 4.170 0.281 0.000 0.337 60 I C 0.721 176.817 176.117 -0.035 0.000 1.327 60 I CA -0.292 61.002 61.300 -0.009 0.000 1.100 60 I CB 0.358 38.346 38.000 -0.019 0.000 1.025 60 I HN -0.193 nan 8.210 nan 0.000 0.396 61 K N 3.367 123.735 120.400 -0.054 0.000 2.349 61 K HA 0.473 4.961 4.320 0.281 0.000 0.289 61 K C -0.899 175.675 176.600 -0.043 0.000 1.064 61 K CA -0.226 56.029 56.287 -0.053 0.000 0.947 61 K CB 0.591 33.053 32.500 -0.063 0.000 1.007 61 K HN 0.371 nan 8.250 nan 0.000 0.478 62 L N 2.677 123.877 121.223 -0.038 0.000 2.303 62 L HA 0.433 4.941 4.340 0.281 0.000 0.266 62 L C -0.664 176.183 176.870 -0.038 0.000 1.011 62 L CA -1.310 53.498 54.840 -0.053 0.000 0.818 62 L CB 1.838 43.855 42.059 -0.070 0.000 1.326 62 L HN 0.530 nan 8.230 nan 0.000 0.435 63 Q N 1.742 121.513 119.800 -0.048 0.000 2.327 63 Q HA 0.470 4.978 4.340 0.281 0.000 0.270 63 Q C -1.546 174.463 176.000 0.014 0.000 1.022 63 Q CA -0.314 55.482 55.803 -0.011 0.000 0.773 63 Q CB 1.439 30.165 28.738 -0.020 0.000 1.251 63 Q HN 0.374 nan 8.270 nan 0.000 0.457 64 L N 3.206 124.461 121.223 0.053 0.000 2.334 64 L HA 0.564 5.073 4.340 0.281 0.000 0.277 64 L C -0.461 176.495 176.870 0.143 0.000 1.075 64 L CA -0.298 54.597 54.840 0.092 0.000 0.804 64 L CB 1.406 43.534 42.059 0.115 0.000 1.174 64 L HN 0.751 nan 8.230 nan 0.000 0.438 65 Q N 2.206 122.108 119.800 0.170 0.000 2.263 65 Q HA 0.586 5.094 4.340 0.281 0.000 0.262 65 Q C -1.075 175.042 176.000 0.194 0.000 0.984 65 Q CA -0.389 55.526 55.803 0.187 0.000 0.813 65 Q CB 1.998 30.853 28.738 0.195 0.000 1.299 65 Q HN 0.721 nan 8.270 nan 0.000 0.428 66 A N 2.888 125.803 122.820 0.157 0.000 2.409 66 A HA 0.416 4.904 4.320 0.281 0.000 0.262 66 A C 0.440 178.083 177.584 0.098 0.000 1.113 66 A CA -0.139 51.971 52.037 0.122 0.000 0.790 66 A CB 0.677 19.716 19.000 0.065 0.000 1.046 66 A HN 0.862 nan 8.150 nan 0.000 0.496 67 E N 0.980 121.221 120.200 0.069 0.000 2.307 67 E HA 0.099 4.617 4.350 0.281 0.000 0.195 67 E C 0.468 177.009 176.600 -0.098 0.000 0.975 67 E CA 1.287 57.666 56.400 -0.035 0.000 0.878 67 E CB 0.214 29.779 29.700 -0.225 0.000 0.845 67 E HN 0.872 nan 8.360 nan 0.000 0.488 68 E N -2.052 118.104 120.200 -0.074 0.000 2.442 68 E HA 0.265 4.783 4.350 0.281 0.000 0.278 68 E C -0.925 175.662 176.600 -0.021 0.000 1.082 68 E CA -1.025 55.336 56.400 -0.065 0.000 0.861 68 E CB 0.363 30.000 29.700 -0.105 0.000 1.462 68 E HN -0.099 nan 8.360 nan 0.000 0.458 69 R N -0.062 120.433 120.500 -0.009 0.000 2.480 69 R HA 0.221 4.730 4.340 0.281 0.000 0.303 69 R C 0.924 177.260 176.300 0.060 0.000 0.985 69 R CA 1.984 58.093 56.100 0.015 0.000 1.051 69 R CB -0.401 29.906 30.300 0.011 0.000 0.935 69 R HN 0.896 nan 8.270 nan 0.000 0.410 70 G N 2.338 111.181 108.800 0.072 0.000 2.189 70 G HA2 -0.270 3.858 3.960 0.281 0.000 0.267 70 G HA3 -0.270 3.858 3.960 0.281 0.000 0.267 70 G C -0.229 174.770 174.900 0.165 0.000 0.975 70 G CA 0.298 45.477 45.100 0.132 0.000 0.644 70 G HN 0.516 nan 8.290 nan 0.000 0.537 71 V N 0.782 120.747 119.914 0.085 0.000 2.540 71 V HA 0.784 5.072 4.120 0.281 0.000 0.302 71 V C 0.493 176.666 176.094 0.132 0.000 1.035 71 V CA -0.251 62.068 62.300 0.032 0.000 0.873 71 V CB 1.730 33.452 31.823 -0.167 0.000 0.992 71 V HN 1.174 nan 8.190 nan 0.000 0.428 72 V N 1.870 121.934 119.914 0.250 0.000 3.141 72 V HA 0.997 5.285 4.120 0.281 0.000 0.312 72 V C -0.272 176.056 176.094 0.390 0.000 1.157 72 V CA -0.579 61.907 62.300 0.310 0.000 1.041 72 V CB 2.350 34.349 31.823 0.294 0.000 1.071 72 V HN 0.956 nan 8.190 nan 0.000 0.441 73 S N 1.382 117.264 115.700 0.303 0.000 2.532 73 S HA 0.840 5.478 4.470 0.281 0.000 0.301 73 S C -0.777 173.926 174.600 0.173 0.000 1.083 73 S CA -0.749 57.566 58.200 0.192 0.000 1.025 73 S CB 1.467 64.721 63.200 0.089 0.000 1.056 73 S HN 0.869 nan 8.310 nan 0.000 0.494 74 I N 1.730 122.371 120.570 0.119 0.000 2.411 74 I HA 0.447 4.785 4.170 0.281 0.000 0.284 74 I C -0.268 175.820 176.117 -0.050 0.000 1.012 74 I CA -0.457 60.827 61.300 -0.026 0.000 1.119 74 I CB 1.725 39.598 38.000 -0.212 0.000 1.261 74 I HN 0.635 nan 8.210 nan 0.000 0.448 75 K N 4.903 125.230 120.400 -0.122 0.000 2.274 75 K HA 0.547 5.035 4.320 0.281 0.000 0.262 75 K C 0.094 176.561 176.600 -0.221 0.000 0.961 75 K CA -0.559 55.544 56.287 -0.307 0.000 0.833 75 K CB 1.705 33.860 32.500 -0.575 0.000 1.102 75 K HN 0.777 nan 8.250 nan 0.000 0.436 76 G N 3.037 111.715 108.800 -0.203 0.000 2.367 76 G HA2 0.106 4.234 3.960 0.281 0.000 0.280 76 G HA3 0.106 4.234 3.960 0.281 0.000 0.280 76 G C 0.992 175.820 174.900 -0.120 0.000 1.175 76 G CA -0.562 44.465 45.100 -0.122 0.000 1.001 76 G HN 0.506 nan 8.290 nan 0.000 0.437 77 V N 3.090 122.953 119.914 -0.085 0.000 2.231 77 V HA -0.254 4.035 4.120 0.281 0.000 0.248 77 V C 3.035 179.110 176.094 -0.033 0.000 1.054 77 V CA 2.585 64.843 62.300 -0.070 0.000 1.015 77 V CB -0.778 31.016 31.823 -0.049 0.000 0.638 77 V HN 0.742 nan 8.190 nan 0.000 0.444 78 S N -0.027 115.684 115.700 0.019 0.000 2.353 78 S HA -0.211 4.428 4.470 0.281 0.000 0.222 78 S C 2.055 176.707 174.600 0.087 0.000 1.035 78 S CA 1.814 60.063 58.200 0.081 0.000 1.025 78 S CB -0.472 62.831 63.200 0.171 0.000 0.902 78 S HN 0.632 nan 8.310 nan 0.000 0.440 79 A N 1.087 123.948 122.820 0.069 0.000 2.067 79 A HA 0.046 4.534 4.320 0.281 0.000 0.219 79 A C 1.161 178.720 177.584 -0.041 0.000 1.158 79 A CA 1.457 53.484 52.037 -0.016 0.000 0.661 79 A CB -0.927 18.030 19.000 -0.071 0.000 0.801 79 A HN 0.838 nan 8.150 nan 0.000 0.452 80 N N -1.432 117.224 118.700 -0.073 0.000 2.735 80 N HA -0.173 4.736 4.740 0.281 0.000 0.248 80 N C -0.369 175.060 175.510 -0.136 0.000 1.083 80 N CA 1.158 54.141 53.050 -0.111 0.000 0.703 80 N CB -1.178 37.282 38.487 -0.044 0.000 1.005 80 N HN 0.701 nan 8.380 nan 0.000 0.550 81 R N -0.138 120.252 120.500 -0.184 0.000 2.795 81 R HA 0.438 4.946 4.340 0.281 0.000 0.275 81 R C -1.028 175.130 176.300 -0.236 0.000 0.981 81 R CA -0.682 55.348 56.100 -0.116 0.000 0.917 81 R CB 1.008 31.287 30.300 -0.034 0.000 1.202 81 R HN 0.087 nan 8.270 nan 0.000 0.469 82 Y N 1.371 121.645 120.300 -0.043 0.000 2.330 82 Y HA 0.265 4.983 4.550 0.280 0.000 0.336 82 Y C 0.259 176.130 175.900 -0.048 0.000 1.036 82 Y CA -0.837 57.228 58.100 -0.059 0.000 1.125 82 Y CB 0.979 39.380 38.460 -0.098 0.000 1.194 82 Y HN 0.363 nan 8.280 nan 0.000 0.469 83 L N 3.273 124.548 121.223 0.086 0.000 2.485 83 L HA 0.485 4.993 4.340 0.281 0.000 0.275 83 L C -0.164 176.818 176.870 0.187 0.000 1.207 83 L CA 0.424 55.304 54.840 0.066 0.000 0.855 83 L CB -0.053 41.977 42.059 -0.049 0.000 1.114 83 L HN 0.766 nan 8.230 nan 0.000 0.485 84 A N 6.211 129.134 122.820 0.171 0.000 2.589 84 A HA 0.628 5.116 4.320 0.281 0.000 0.296 84 A C -1.192 176.505 177.584 0.188 0.000 1.062 84 A CA -0.639 51.507 52.037 0.181 0.000 0.686 84 A CB 1.236 20.268 19.000 0.053 0.000 1.282 84 A HN 0.768 nan 8.150 nan 0.000 0.404 85 M N 1.974 121.713 119.600 0.232 0.000 2.181 85 M HA 0.609 5.258 4.480 0.281 0.000 0.323 85 M C 0.130 176.574 176.300 0.240 0.000 1.004 85 M CA -0.434 55.006 55.300 0.234 0.000 0.941 85 M CB 1.112 33.953 32.600 0.401 0.000 1.579 85 M HN 1.003 nan 8.290 nan 0.000 0.427 86 K N 2.229 122.688 120.400 0.099 0.000 2.120 86 K HA 0.520 5.009 4.320 0.281 0.000 0.245 86 K C 0.910 177.419 176.600 -0.152 0.000 1.024 86 K CA 0.525 56.850 56.287 0.062 0.000 0.906 86 K CB -0.491 32.020 32.500 0.018 0.000 1.051 86 K HN 0.889 nan 8.250 nan 0.000 0.491 87 E N 0.759 120.868 120.200 -0.152 0.000 2.171 87 E HA -0.218 4.300 4.350 0.281 0.000 0.197 87 E C 1.221 177.771 176.600 -0.083 0.000 0.997 87 E CA 1.974 58.180 56.400 -0.324 0.000 0.810 87 E CB -0.702 28.999 29.700 0.001 0.000 0.738 87 E HN 0.808 nan 8.360 nan 0.000 0.467 88 D N -2.521 117.861 120.400 -0.029 0.000 2.342 88 D HA 0.323 5.131 4.640 0.281 0.000 0.221 88 D C 1.306 177.467 176.300 -0.233 0.000 1.101 88 D CA 0.561 54.536 54.000 -0.041 0.000 0.837 88 D CB -0.020 40.760 40.800 -0.033 0.000 0.938 88 D HN 0.790 nan 8.370 nan 0.000 0.508 89 G N -0.899 107.781 108.800 -0.201 0.000 2.159 89 G HA2 -0.256 3.872 3.960 0.281 0.000 0.256 89 G HA3 -0.256 3.872 3.960 0.281 0.000 0.256 89 G C 0.663 175.464 174.900 -0.165 0.000 0.977 89 G CA 0.216 45.110 45.100 -0.342 0.000 0.652 89 G HN 0.813 nan 8.290 nan 0.000 0.531 90 R N -0.050 120.375 120.500 -0.124 0.000 2.490 90 R HA 0.807 5.316 4.340 0.281 0.000 0.280 90 R C 0.346 176.430 176.300 -0.361 0.000 1.077 90 R CA 0.249 56.227 56.100 -0.202 0.000 1.065 90 R CB 0.405 30.670 30.300 -0.059 0.000 1.003 90 R HN 0.649 nan 8.270 nan 0.000 0.470 91 L N 2.353 123.047 121.223 -0.882 0.000 2.334 91 L HA 0.854 5.363 4.340 0.281 0.000 0.275 91 L C -0.469 176.167 176.870 -0.390 0.000 1.036 91 L CA -0.907 53.583 54.840 -0.583 0.000 0.807 91 L CB 1.409 43.074 42.059 -0.655 0.000 1.231 91 L HN 0.906 nan 8.230 nan 0.000 0.438 92 L N 0.998 122.128 121.223 -0.154 0.000 3.079 92 L HA 0.899 5.407 4.340 0.281 0.000 0.278 92 L C -1.420 175.441 176.870 -0.015 0.000 1.026 92 L CA -0.733 54.072 54.840 -0.058 0.000 0.963 92 L CB 1.702 43.743 42.059 -0.029 0.000 1.526 92 L HN 0.494 nan 8.230 nan 0.000 0.397 93 A N 0.476 123.299 122.820 0.004 0.000 2.359 93 A HA 0.897 5.385 4.320 0.281 0.000 0.303 93 A C -0.448 177.157 177.584 0.035 0.000 1.066 93 A CA 0.088 52.137 52.037 0.020 0.000 0.730 93 A CB 1.309 20.305 19.000 -0.007 0.000 1.211 93 A HN 1.195 nan 8.150 nan 0.000 0.439 94 S N 1.403 117.141 115.700 0.064 0.000 2.608 94 S HA 0.675 5.314 4.470 0.281 0.000 0.291 94 S C 1.061 175.733 174.600 0.121 0.000 1.146 94 S CA 0.035 58.275 58.200 0.066 0.000 1.043 94 S CB 1.612 64.838 63.200 0.043 0.000 1.037 94 S HN 1.248 nan 8.310 nan 0.000 0.520 95 K N 0.730 121.185 120.400 0.091 0.000 2.211 95 K HA 0.200 4.689 4.320 0.281 0.000 0.203 95 K C 1.160 177.859 176.600 0.164 0.000 1.050 95 K CA 1.417 57.774 56.287 0.117 0.000 0.945 95 K CB -0.634 31.905 32.500 0.065 0.000 0.732 95 K HN 0.688 nan 8.250 nan 0.000 0.451 96 S N -0.045 115.705 115.700 0.083 0.000 2.501 96 S HA 0.527 5.166 4.470 0.281 0.000 0.301 96 S C -0.436 174.095 174.600 -0.115 0.000 1.096 96 S CA -0.613 57.587 58.200 -0.001 0.000 1.063 96 S CB 1.555 64.748 63.200 -0.012 0.000 1.042 96 S HN 0.229 nan 8.310 nan 0.000 0.494 97 V N 5.054 124.780 119.914 -0.312 0.000 2.508 97 V HA 0.398 4.687 4.120 0.281 0.000 0.281 97 V C 0.942 176.900 176.094 -0.227 0.000 1.041 97 V CA 0.031 62.056 62.300 -0.458 0.000 1.016 97 V CB 0.343 31.778 31.823 -0.647 0.000 0.984 97 V HN 1.035 nan 8.190 nan 0.000 0.478 98 T N 0.058 114.485 114.554 -0.212 0.000 2.858 98 T HA 0.349 4.867 4.350 0.281 0.000 0.285 98 T C 0.417 175.073 174.700 -0.073 0.000 1.052 98 T CA -0.738 61.304 62.100 -0.096 0.000 1.009 98 T CB 1.733 70.560 68.868 -0.067 0.000 1.241 98 T HN 0.427 nan 8.240 nan 0.000 0.542 99 D N 0.301 120.703 120.400 0.004 0.000 2.392 99 D HA 0.015 4.823 4.640 0.281 0.000 0.228 99 D C 1.082 177.332 176.300 -0.083 0.000 1.003 99 D CA 0.665 54.701 54.000 0.060 0.000 0.917 99 D CB 0.180 40.967 40.800 -0.022 0.000 0.890 99 D HN 0.690 nan 8.370 nan 0.000 0.532 100 E N -0.708 119.403 120.200 -0.148 0.000 2.463 100 E HA 0.058 4.576 4.350 0.281 0.000 0.193 100 E C 0.757 177.168 176.600 -0.315 0.000 1.041 100 E CA -0.121 56.174 56.400 -0.174 0.000 0.879 100 E CB 0.383 30.087 29.700 0.006 0.000 0.997 100 E HN 0.168 nan 8.360 nan 0.000 0.478 101 C N 0.697 119.704 119.300 -0.489 0.000 2.780 101 C HA 0.289 4.917 4.460 0.281 0.000 0.287 101 C C -0.014 174.417 174.990 -0.932 0.000 1.288 101 C CA -0.511 58.146 59.018 -0.602 0.000 1.713 101 C CB -1.233 26.137 27.740 -0.617 0.000 1.955 101 C HN 0.144 nan 8.230 nan 0.000 0.613 102 F N 0.509 120.096 119.950 -0.605 0.000 2.469 102 F HA 0.662 5.356 4.527 0.278 0.000 0.332 102 F C -0.230 175.047 175.800 -0.871 0.000 1.103 102 F CA -1.090 56.595 58.000 -0.525 0.000 0.979 102 F CB 0.727 39.497 39.000 -0.384 0.000 1.137 102 F HN -0.028 nan 8.300 nan 0.000 0.463 103 F N 1.921 121.908 119.950 0.061 0.000 2.569 103 F HA 0.480 5.185 4.527 0.298 0.000 0.312 103 F C -0.771 175.034 175.800 0.009 0.000 1.109 103 F CA -1.187 56.835 58.000 0.036 0.000 0.919 103 F CB 1.347 40.469 39.000 0.204 0.000 1.211 103 F HN 0.176 nan 8.300 nan 0.000 0.446 104 F N 1.614 121.720 119.950 0.260 0.000 2.506 104 F HA 0.168 4.860 4.527 0.275 0.000 0.371 104 F C 0.638 176.504 175.800 0.110 0.000 1.078 104 F CA -0.117 57.967 58.000 0.140 0.000 1.195 104 F CB 0.535 39.571 39.000 0.060 0.000 1.099 104 F HN 0.452 nan 8.300 nan 0.000 0.548 105 E N 4.113 124.443 120.200 0.218 0.000 2.174 105 E HA 0.384 4.902 4.350 0.281 0.000 0.282 105 E C -0.717 175.873 176.600 -0.016 0.000 0.992 105 E CA -0.969 55.395 56.400 -0.059 0.000 0.803 105 E CB 0.880 30.591 29.700 0.019 0.000 1.090 105 E HN 0.548 nan 8.360 nan 0.000 0.396 106 R N 4.162 124.611 120.500 -0.085 0.000 2.621 106 R HA 0.332 4.840 4.340 0.281 0.000 0.292 106 R C -2.000 174.296 176.300 -0.006 0.000 0.969 106 R CA -0.793 55.308 56.100 0.002 0.000 0.887 106 R CB 1.096 31.432 30.300 0.059 0.000 1.180 106 R HN 0.458 nan 8.270 nan 0.000 0.450 107 L N 4.205 125.442 121.223 0.022 0.000 2.270 107 L HA 0.430 4.938 4.340 0.281 0.000 0.286 107 L C -0.518 176.382 176.870 0.051 0.000 1.059 107 L CA -0.005 54.859 54.840 0.040 0.000 0.839 107 L CB 0.624 42.703 42.059 0.033 0.000 1.221 107 L HN 0.685 nan 8.230 nan 0.000 0.431 108 E N 1.891 122.136 120.200 0.075 0.000 2.391 108 E HA 0.097 4.615 4.350 0.281 0.000 0.255 108 E C 1.206 177.845 176.600 0.065 0.000 1.187 108 E CA 0.573 57.017 56.400 0.074 0.000 0.941 108 E CB 0.511 30.266 29.700 0.093 0.000 1.010 108 E HN 0.695 nan 8.360 nan 0.000 0.458 109 S N 0.831 116.564 115.700 0.055 0.000 2.419 109 S HA -0.201 4.437 4.470 0.281 0.000 0.233 109 S C 1.106 175.738 174.600 0.053 0.000 1.016 109 S CA 1.243 59.469 58.200 0.043 0.000 0.974 109 S CB -0.363 62.857 63.200 0.034 0.000 0.786 109 S HN 0.543 nan 8.310 nan 0.000 0.492 110 N N 1.647 120.401 118.700 0.090 0.000 2.521 110 N HA 0.003 4.911 4.740 0.281 0.000 0.188 110 N C -0.110 175.454 175.510 0.089 0.000 1.146 110 N CA 0.517 53.642 53.050 0.126 0.000 0.893 110 N CB -0.959 37.658 38.487 0.216 0.000 0.975 110 N HN 0.304 nan 8.380 nan 0.000 0.451 111 N N -1.711 117.018 118.700 0.048 0.000 2.829 111 N HA -0.191 4.717 4.740 0.281 0.000 0.250 111 N C -1.435 174.008 175.510 -0.112 0.000 1.090 111 N CA 0.630 53.654 53.050 -0.043 0.000 0.781 111 N CB -1.794 36.627 38.487 -0.109 0.000 1.124 111 N HN 0.480 nan 8.380 nan 0.000 0.559 112 Y N 0.020 120.352 120.300 0.055 0.000 2.568 112 Y HA 0.563 5.264 4.550 0.252 0.000 0.327 112 Y C 0.984 176.940 175.900 0.093 0.000 1.163 112 Y CA -0.783 57.370 58.100 0.088 0.000 1.219 112 Y CB 0.973 39.480 38.460 0.078 0.000 1.308 112 Y HN -0.105 nan 8.280 nan 0.000 0.503 113 N N -0.126 118.775 118.700 0.334 0.000 2.466 113 N HA 0.501 5.410 4.740 0.281 0.000 0.294 113 N C -0.950 174.671 175.510 0.184 0.000 1.129 113 N CA -0.534 52.618 53.050 0.171 0.000 0.931 113 N CB 1.619 40.200 38.487 0.155 0.000 1.193 113 N HN 0.642 nan 8.380 nan 0.000 0.500 114 T N -1.930 112.602 114.554 -0.037 0.000 2.900 114 T HA 0.603 5.121 4.350 0.281 0.000 0.295 114 T C -1.309 173.263 174.700 -0.214 0.000 1.044 114 T CA -0.620 61.551 62.100 0.119 0.000 0.995 114 T CB 0.792 69.806 68.868 0.242 0.000 1.072 114 T HN 0.289 nan 8.240 nan 0.000 0.473 115 Y N 0.568 121.069 120.300 0.334 0.000 2.363 115 Y HA 0.564 5.243 4.550 0.214 0.000 0.325 115 Y C 0.440 176.536 175.900 0.328 0.000 0.984 115 Y CA -0.958 57.270 58.100 0.215 0.000 1.248 115 Y CB 1.627 39.998 38.460 -0.149 0.000 1.116 115 Y HN 0.642 nan 8.280 nan 0.000 0.470 116 R N 1.849 122.590 120.500 0.402 0.000 2.393 116 R HA 0.478 4.987 4.340 0.281 0.000 0.310 116 R C -0.080 176.470 176.300 0.417 0.000 0.968 116 R CA -0.531 55.682 56.100 0.188 0.000 0.867 116 R CB 1.201 31.405 30.300 -0.160 0.000 1.124 116 R HN 0.633 nan 8.270 nan 0.000 0.450 117 S N 2.547 118.467 115.700 0.366 0.000 2.546 117 S HA -0.022 4.616 4.470 0.281 0.000 0.290 117 S C 1.197 175.788 174.600 -0.015 0.000 1.290 117 S CA -0.004 58.262 58.200 0.110 0.000 1.069 117 S CB 0.687 64.002 63.200 0.192 0.000 0.846 117 S HN 0.783 nan 8.310 nan 0.000 0.495 118 R N 3.053 123.385 120.500 -0.280 0.000 2.189 118 R HA -0.003 4.505 4.340 0.281 0.000 0.218 118 R C 1.902 178.072 176.300 -0.217 0.000 1.074 118 R CA 1.247 57.158 56.100 -0.316 0.000 0.991 118 R CB -0.085 29.845 30.300 -0.617 0.000 0.883 118 R HN 0.606 nan 8.270 nan 0.000 0.457 119 K N -0.525 119.651 120.400 -0.373 0.000 2.078 119 K HA -0.044 4.444 4.320 0.281 0.000 0.203 119 K C -0.262 175.912 176.600 -0.710 0.000 1.043 119 K CA 1.073 57.003 56.287 -0.595 0.000 0.960 119 K CB 0.194 32.165 32.500 -0.881 0.000 0.761 119 K HN 0.071 nan 8.250 nan 0.000 0.448 120 Y N 1.570 121.752 120.300 -0.197 0.000 2.958 120 Y HA 0.174 4.891 4.550 0.278 0.000 0.336 120 Y C 0.711 176.423 175.900 -0.314 0.000 1.160 120 Y CA -0.473 57.388 58.100 -0.398 0.000 1.292 120 Y CB 0.207 38.340 38.460 -0.545 0.000 1.306 120 Y HN 0.114 nan 8.280 nan 0.000 0.547 121 T N -3.336 111.128 114.554 -0.150 0.000 3.093 121 T HA -0.182 4.337 4.350 0.281 0.000 0.270 121 T C 1.326 175.961 174.700 -0.108 0.000 1.170 121 T CA 1.477 63.535 62.100 -0.070 0.000 1.072 121 T CB -0.221 68.617 68.868 -0.050 0.000 0.863 121 T HN 0.522 nan 8.240 nan 0.000 0.562 122 S N -2.252 113.349 115.700 -0.164 0.000 2.603 122 S HA 0.307 4.945 4.470 0.281 0.000 0.232 122 S C -0.212 174.527 174.600 0.231 0.000 1.016 122 S CA -1.055 57.136 58.200 -0.015 0.000 0.976 122 S CB -0.002 63.219 63.200 0.036 0.000 0.921 122 S HN 0.486 nan 8.310 nan 0.000 0.516 123 W N 1.808 123.133 121.300 0.041 0.000 2.469 123 W HA 0.647 5.473 4.660 0.276 0.000 0.320 123 W C -0.771 175.787 176.519 0.064 0.000 1.086 123 W CA -2.083 55.334 57.345 0.121 0.000 1.211 123 W CB -0.043 29.510 29.460 0.156 0.000 1.298 123 W HN 0.056 nan 8.180 nan 0.000 0.525 124 Y N 0.205 120.759 120.300 0.424 0.000 2.528 124 Y HA 0.447 5.162 4.550 0.274 0.000 0.335 124 Y C 0.473 176.552 175.900 0.299 0.000 1.093 124 Y CA -1.320 56.992 58.100 0.353 0.000 1.134 124 Y CB 0.732 39.364 38.460 0.287 0.000 1.253 124 Y HN -0.053 nan 8.280 nan 0.000 0.478 125 V N 2.351 122.511 119.914 0.410 0.000 2.637 125 V HA 0.585 4.873 4.120 0.281 0.000 0.296 125 V C 0.137 176.477 176.094 0.410 0.000 1.046 125 V CA 0.065 62.484 62.300 0.198 0.000 1.066 125 V CB 0.231 31.938 31.823 -0.193 0.000 0.968 125 V HN 0.865 nan 8.190 nan 0.000 0.483 126 A N 5.433 128.477 122.820 0.374 0.000 2.612 126 A HA 0.850 5.338 4.320 0.281 0.000 0.293 126 A C -1.515 176.245 177.584 0.294 0.000 1.075 126 A CA -0.602 51.675 52.037 0.399 0.000 0.680 126 A CB 1.405 20.547 19.000 0.236 0.000 1.279 126 A HN 0.654 nan 8.150 nan 0.000 0.411 127 L N 1.211 122.530 121.223 0.160 0.000 2.386 127 L HA 0.495 5.003 4.340 0.281 0.000 0.271 127 L C -0.056 176.797 176.870 -0.029 0.000 0.993 127 L CA -0.737 54.139 54.840 0.060 0.000 0.819 127 L CB 2.339 44.424 42.059 0.043 0.000 1.294 127 L HN 0.781 nan 8.230 nan 0.000 0.414 128 K N 0.647 121.004 120.400 -0.070 0.000 2.107 128 K HA 0.384 4.872 4.320 0.281 0.000 0.251 128 K C 1.146 177.712 176.600 -0.057 0.000 1.012 128 K CA -0.240 56.002 56.287 -0.074 0.000 0.920 128 K CB 0.903 33.343 32.500 -0.100 0.000 1.033 128 K HN 0.687 nan 8.250 nan 0.000 0.478 129 R N 0.539 121.037 120.500 -0.004 0.000 2.249 129 R HA -0.119 4.390 4.340 0.281 0.000 0.230 129 R C 1.993 178.380 176.300 0.144 0.000 1.121 129 R CA 2.346 58.504 56.100 0.097 0.000 0.997 129 R CB -1.710 28.614 30.300 0.040 0.000 0.867 129 R HN 0.870 nan 8.270 nan 0.000 0.465 130 T N -4.827 109.711 114.554 -0.027 0.000 3.023 130 T HA 0.318 4.836 4.350 0.281 0.000 0.266 130 T C 1.815 176.329 174.700 -0.309 0.000 1.093 130 T CA 1.249 63.304 62.100 -0.075 0.000 1.129 130 T CB 0.306 69.112 68.868 -0.103 0.000 0.899 130 T HN 1.397 nan 8.240 nan 0.000 0.491 131 G N 1.141 109.528 108.800 -0.688 0.000 2.184 131 G HA2 -0.168 3.961 3.960 0.281 0.000 0.206 131 G HA3 -0.168 3.961 3.960 0.281 0.000 0.206 131 G C -0.129 174.413 174.900 -0.596 0.000 0.995 131 G CA -0.090 44.229 45.100 -1.301 0.000 0.651 131 G HN 0.874 nan 8.290 nan 0.000 0.511 132 Q N 0.216 119.792 119.800 -0.373 0.000 2.215 132 Q HA 0.657 5.166 4.340 0.281 0.000 0.256 132 Q C 0.426 176.297 176.000 -0.215 0.000 0.972 132 Q CA -1.200 54.434 55.803 -0.282 0.000 0.889 132 Q CB 1.086 29.630 28.738 -0.323 0.000 1.281 132 Q HN 0.793 nan 8.270 nan 0.000 0.456 133 Y N -0.695 119.559 120.300 -0.078 0.000 2.459 133 Y HA 0.260 4.977 4.550 0.278 0.000 0.349 133 Y C -0.395 175.481 175.900 -0.039 0.000 1.266 133 Y CA -0.760 57.319 58.100 -0.035 0.000 1.483 133 Y CB 0.457 38.912 38.460 -0.009 0.000 1.362 133 Y HN 0.631 nan 8.280 nan 0.000 0.628 134 K N 3.157 123.716 120.400 0.264 0.000 2.244 134 K HA 0.429 4.917 4.320 0.281 0.000 0.260 134 K C -1.003 175.732 176.600 0.224 0.000 0.951 134 K CA -0.715 55.653 56.287 0.135 0.000 0.826 134 K CB 0.765 33.306 32.500 0.068 0.000 1.108 134 K HN 0.895 nan 8.250 nan 0.000 0.433 135 L N 3.740 125.036 121.223 0.121 0.000 2.615 135 L HA -0.086 4.423 4.340 0.281 0.000 0.284 135 L C 1.739 178.530 176.870 -0.132 0.000 1.237 135 L CA 0.343 55.191 54.840 0.014 0.000 0.905 135 L CB 0.398 42.397 42.059 -0.100 0.000 1.149 135 L HN 1.068 nan 8.230 nan 0.000 0.499 136 G N 1.363 110.024 108.800 -0.231 0.000 2.442 136 G HA2 -0.288 3.840 3.960 0.281 0.000 0.219 136 G HA3 -0.288 3.840 3.960 0.281 0.000 0.219 136 G C 1.562 175.968 174.900 -0.823 0.000 1.141 136 G CA 0.897 45.846 45.100 -0.250 0.000 0.763 136 G HN 0.766 nan 8.290 nan 0.000 0.554 137 S N -0.311 114.551 115.700 -1.395 0.000 2.507 137 S HA 0.019 4.658 4.470 0.281 0.000 0.235 137 S C 1.775 176.126 174.600 -0.414 0.000 0.988 137 S CA 1.466 58.887 58.200 -1.300 0.000 0.944 137 S CB -0.021 62.606 63.200 -0.955 0.000 0.762 137 S HN 0.466 nan 8.310 nan 0.000 0.526 138 K N 2.020 122.261 120.400 -0.266 0.000 2.373 138 K HA 0.097 4.585 4.320 0.281 0.000 0.202 138 K C 0.276 176.872 176.600 -0.007 0.000 1.025 138 K CA 0.179 56.411 56.287 -0.092 0.000 1.115 138 K CB 0.258 32.711 32.500 -0.080 0.000 0.858 138 K HN 0.579 nan 8.250 nan 0.000 0.525 139 T N -2.253 112.327 114.554 0.044 0.000 2.902 139 T HA 0.710 5.229 4.350 0.281 0.000 0.280 139 T C 0.379 175.202 174.700 0.205 0.000 0.992 139 T CA -0.643 61.544 62.100 0.145 0.000 1.015 139 T CB 1.878 70.915 68.868 0.283 0.000 1.044 139 T HN 0.127 nan 8.240 nan 0.000 0.520 140 G N 0.381 109.250 108.800 0.115 0.000 2.646 140 G HA2 0.563 4.691 3.960 0.281 0.000 0.291 140 G HA3 0.563 4.691 3.960 0.281 0.000 0.291 140 G C -2.426 172.393 174.900 -0.134 0.000 1.445 140 G CA -1.250 43.910 45.100 0.099 0.000 0.814 140 G HN 0.436 nan 8.290 nan 0.000 0.495 141 P HA -0.043 nan 4.420 nan 0.000 0.219 141 P C 1.383 178.596 177.300 -0.145 0.000 1.146 141 P CA 1.629 64.626 63.100 -0.171 0.000 0.808 141 P CB 0.269 31.986 31.700 0.029 0.000 0.779 142 G N -1.043 107.704 108.800 -0.088 0.000 3.337 142 G HA2 0.049 4.178 3.960 0.281 0.000 0.246 142 G HA3 0.049 4.178 3.960 0.281 0.000 0.246 142 G C 0.484 175.330 174.900 -0.091 0.000 1.131 142 G CA -0.156 44.900 45.100 -0.074 0.000 0.773 142 G HN 0.298 nan 8.290 nan 0.000 0.544 143 Q N -0.120 119.608 119.800 -0.120 0.000 2.299 143 Q HA 0.293 4.801 4.340 0.281 0.000 0.246 143 Q C 1.090 177.000 176.000 -0.151 0.000 0.935 143 Q CA -0.316 55.419 55.803 -0.114 0.000 0.887 143 Q CB 1.802 30.483 28.738 -0.095 0.000 1.223 143 Q HN 0.176 nan 8.270 nan 0.000 0.439 144 K N 1.331 121.642 120.400 -0.147 0.000 2.228 144 K HA -0.053 4.436 4.320 0.281 0.000 0.202 144 K C 1.527 177.982 176.600 -0.241 0.000 1.051 144 K CA 1.027 57.194 56.287 -0.200 0.000 0.960 144 K CB 0.031 32.431 32.500 -0.166 0.000 0.743 144 K HN 0.711 nan 8.250 nan 0.000 0.458 145 A N 1.431 124.145 122.820 -0.178 0.000 2.121 145 A HA -0.057 4.431 4.320 0.281 0.000 0.218 145 A C 1.868 179.347 177.584 -0.175 0.000 1.154 145 A CA 1.108 53.043 52.037 -0.170 0.000 0.679 145 A CB -0.633 18.322 19.000 -0.074 0.000 0.795 145 A HN 0.570 nan 8.150 nan 0.000 0.458 146 I N -3.420 117.069 120.570 -0.135 0.000 3.883 146 I HA 0.322 4.660 4.170 0.281 0.000 0.326 146 I C -0.304 175.829 176.117 0.027 0.000 1.283 146 I CA -0.171 61.148 61.300 0.032 0.000 1.161 146 I CB 0.005 37.937 38.000 -0.113 0.000 1.012 146 I HN -0.035 nan 8.210 nan 0.000 0.421 147 L N 2.300 123.361 121.223 -0.270 0.000 2.260 147 L HA 0.457 4.966 4.340 0.281 0.000 0.289 147 L C -0.972 175.690 176.870 -0.346 0.000 1.057 147 L CA -0.200 54.501 54.840 -0.233 0.000 0.811 147 L CB 0.509 42.288 42.059 -0.467 0.000 1.184 147 L HN 0.031 nan 8.230 nan 0.000 0.429 148 F N 3.566 123.641 119.950 0.208 0.000 2.579 148 F HA 0.599 5.253 4.527 0.213 0.000 0.324 148 F C -0.300 175.770 175.800 0.450 0.000 1.058 148 F CA -0.873 57.314 58.000 0.311 0.000 0.944 148 F CB 1.958 41.156 39.000 0.331 0.000 1.245 148 F HN 0.162 nan 8.300 nan 0.000 0.477 149 L N 5.184 126.785 121.223 0.630 0.000 2.372 149 L HA 0.612 5.121 4.340 0.281 0.000 0.274 149 L C -2.644 174.453 176.870 0.378 0.000 0.988 149 L CA -2.336 52.772 54.840 0.446 0.000 0.833 149 L CB 1.651 43.920 42.059 0.351 0.000 1.236 149 L HN 0.197 nan 8.230 nan 0.000 0.410 150 P HA 0.304 nan 4.420 nan 0.000 0.276 150 P C -1.214 176.199 177.300 0.188 0.000 1.230 150 P CA -0.166 63.081 63.100 0.246 0.000 0.776 150 P CB 1.033 32.863 31.700 0.216 0.000 0.888 151 M N 0.743 120.458 119.600 0.191 0.000 2.550 151 M HA 0.272 4.920 4.480 0.281 0.000 0.292 151 M C 0.441 176.800 176.300 0.100 0.000 1.221 151 M CA -0.946 54.441 55.300 0.144 0.000 0.873 151 M CB 2.360 35.076 32.600 0.194 0.000 1.727 151 M HN 0.204 nan 8.290 nan 0.000 0.459 152 S N 0.843 116.581 115.700 0.063 0.000 2.558 152 S HA 0.226 4.864 4.470 0.281 0.000 0.291 152 S C 0.768 175.373 174.600 0.009 0.000 1.306 152 S CA 0.310 58.530 58.200 0.034 0.000 1.056 152 S CB 0.644 63.857 63.200 0.022 0.000 0.836 152 S HN 0.749 nan 8.310 nan 0.000 0.504 153 A N 4.636 127.452 122.820 -0.007 0.000 2.370 153 A HA 0.302 4.790 4.320 0.281 0.000 0.238 153 A C 0.463 178.017 177.584 -0.050 0.000 1.289 153 A CA -0.144 51.869 52.037 -0.040 0.000 0.885 153 A CB -0.105 18.874 19.000 -0.035 0.000 0.961 153 A HN 0.762 nan 8.150 nan 0.000 0.499 154 K N 0.306 120.685 120.400 -0.035 0.000 2.207 154 K HA 0.657 5.145 4.320 0.281 0.000 0.255 154 K C 0.558 177.137 176.600 -0.036 0.000 0.941 154 K CA 0.253 56.519 56.287 -0.035 0.000 0.825 154 K CB 1.388 33.875 32.500 -0.023 0.000 1.119 154 K HN 0.532 nan 8.250 nan 0.000 0.430 155 S N 0.000 115.677 115.700 -0.039 0.000 2.498 155 S HA 0.000 4.638 4.470 0.281 0.000 0.327 155 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 155 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 155 S HN 0.000 nan 8.310 nan 0.000 0.517