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 1dzm_1_A DATA FIRST_RESID 9 DATA SEQUENCE PFELSGKWIT SYIGSSDLEK IGENAPFQVF MRSIEFDDKE SKVYLNFFSK DATA SEQUENCE ENGIcEEFSL IGTKQEGNTY DVNYAGNNKF VVSYASETAL IISNINVDEE DATA SEQUENCE GDKTIMTGLL GKGTDIEDQD LEKFKEVTRE NGIPEENIVN IIERDDcPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.466 177.300 0.276 0.000 1.155 9 P CA 0.000 63.200 63.100 0.167 0.000 0.800 9 P CB 0.000 31.777 31.700 0.128 0.000 0.726 10 F N 0.689 120.651 119.950 0.021 0.000 2.496 10 F HA 0.455 4.975 4.527 -0.011 0.000 0.341 10 F C 0.062 175.897 175.800 0.058 0.000 1.134 10 F CA -0.574 57.445 58.000 0.031 0.000 0.968 10 F CB 1.793 40.793 39.000 0.000 0.000 1.205 10 F HN 0.158 nan 8.300 nan 0.000 0.436 11 E N 3.900 124.135 120.200 0.058 0.000 2.081 11 E HA 0.312 4.655 4.350 -0.011 0.000 0.281 11 E C -0.040 176.673 176.600 0.189 0.000 0.986 11 E CA -0.045 56.422 56.400 0.112 0.000 0.796 11 E CB 0.805 30.549 29.700 0.073 0.000 1.085 11 E HN 0.572 nan 8.360 nan 0.000 0.398 12 L N 2.371 123.747 121.223 0.255 0.000 2.270 12 L HA 0.174 4.507 4.340 -0.011 0.000 0.210 12 L C 0.453 177.743 176.870 0.699 0.000 1.104 12 L CA 0.789 55.853 54.840 0.373 0.000 0.804 12 L CB -0.160 41.911 42.059 0.021 0.000 0.937 12 L HN 0.318 nan 8.230 nan 0.000 0.450 13 S N -0.730 115.298 115.700 0.548 0.000 2.584 13 S HA 0.663 5.126 4.470 -0.011 0.000 0.273 13 S C 0.446 175.231 174.600 0.309 0.000 1.311 13 S CA 0.065 58.556 58.200 0.486 0.000 1.034 13 S CB 1.201 64.605 63.200 0.340 0.000 0.939 13 S HN 0.502 nan 8.310 nan 0.000 0.513 14 G N 1.831 110.766 108.800 0.224 0.000 2.302 14 G HA2 0.060 4.014 3.960 -0.011 0.000 0.264 14 G HA3 0.060 4.014 3.960 -0.011 0.000 0.264 14 G C -1.239 173.568 174.900 -0.154 0.000 1.335 14 G CA -1.009 44.071 45.100 -0.033 0.000 0.982 14 G HN 0.696 nan 8.290 nan 0.000 0.473 15 K N -0.237 119.971 120.400 -0.319 0.000 2.379 15 K HA 0.425 4.738 4.320 -0.011 0.000 0.284 15 K C -1.275 175.003 176.600 -0.537 0.000 1.044 15 K CA -0.195 55.928 56.287 -0.274 0.000 0.974 15 K CB 0.354 32.717 32.500 -0.229 0.000 0.962 15 K HN 0.438 nan 8.250 nan 0.000 0.474 16 W N 4.989 126.315 121.300 0.044 0.000 3.097 16 W HA 0.391 5.046 4.660 -0.009 0.000 0.335 16 W C -0.887 175.662 176.519 0.050 0.000 1.114 16 W CA -0.950 56.422 57.345 0.045 0.000 1.231 16 W CB 1.334 30.823 29.460 0.049 0.000 1.388 16 W HN 0.221 nan 8.180 nan 0.000 0.485 17 I N 2.178 122.914 120.570 0.277 0.000 2.569 17 I HA 0.358 4.522 4.170 -0.011 0.000 0.296 17 I C 0.263 176.476 176.117 0.159 0.000 1.028 17 I CA -0.979 60.431 61.300 0.182 0.000 1.082 17 I CB 1.645 39.708 38.000 0.105 0.000 1.264 17 I HN 0.264 nan 8.210 nan 0.000 0.429 18 T N 4.148 118.783 114.554 0.134 0.000 2.832 18 T HA 0.245 4.589 4.350 -0.011 0.000 0.296 18 T C 1.153 175.857 174.700 0.007 0.000 0.968 18 T CA -0.231 61.911 62.100 0.070 0.000 1.107 18 T CB 0.943 69.851 68.868 0.067 0.000 0.916 18 T HN 0.674 nan 8.240 nan 0.000 0.517 19 S N 1.839 117.502 115.700 -0.063 0.000 2.452 19 S HA 0.206 4.670 4.470 -0.011 0.000 0.225 19 S C -0.286 174.006 174.600 -0.514 0.000 1.057 19 S CA 0.228 58.293 58.200 -0.224 0.000 0.949 19 S CB 0.059 63.215 63.200 -0.073 0.000 0.836 19 S HN 0.692 nan 8.310 nan 0.000 0.518 20 Y N -0.045 120.095 120.300 -0.267 0.000 2.534 20 Y HA 0.644 5.188 4.550 -0.010 0.000 0.345 20 Y C -0.730 175.007 175.900 -0.271 0.000 1.031 20 Y CA -0.999 56.914 58.100 -0.312 0.000 1.022 20 Y CB 1.357 39.451 38.460 -0.610 0.000 1.292 20 Y HN 0.001 nan 8.280 nan 0.000 0.459 21 I N 1.617 122.279 120.570 0.153 0.000 2.545 21 I HA 0.691 4.854 4.170 -0.011 0.000 0.292 21 I C -0.003 176.331 176.117 0.361 0.000 1.040 21 I CA -0.769 60.678 61.300 0.246 0.000 1.068 21 I CB 2.329 40.394 38.000 0.108 0.000 1.251 21 I HN 0.783 nan 8.210 nan 0.000 0.424 22 G N 2.443 111.463 108.800 0.366 0.000 2.453 22 G HA2 0.637 4.590 3.960 -0.011 0.000 0.323 22 G HA3 0.637 4.590 3.960 -0.011 0.000 0.323 22 G C -1.408 173.530 174.900 0.065 0.000 1.198 22 G CA -0.413 44.789 45.100 0.170 0.000 0.959 22 G HN 0.467 nan 8.290 nan 0.000 0.482 23 S N -0.856 114.860 115.700 0.027 0.000 2.536 23 S HA 0.445 4.908 4.470 -0.011 0.000 0.271 23 S C 1.262 175.849 174.600 -0.023 0.000 1.134 23 S CA 0.172 58.365 58.200 -0.012 0.000 0.897 23 S CB 1.587 64.786 63.200 -0.002 0.000 1.094 23 S HN 1.193 nan 8.310 nan 0.000 0.473 24 S N 2.051 117.726 115.700 -0.042 0.000 2.447 24 S HA 0.004 4.468 4.470 -0.011 0.000 0.233 24 S C 0.292 174.875 174.600 -0.028 0.000 1.006 24 S CA 0.868 59.045 58.200 -0.038 0.000 0.957 24 S CB -0.225 62.948 63.200 -0.046 0.000 0.773 24 S HN 0.695 nan 8.310 nan 0.000 0.507 25 D N 0.148 120.530 120.400 -0.029 0.000 2.469 25 D HA 0.351 4.984 4.640 -0.011 0.000 0.251 25 D C 0.647 176.947 176.300 0.000 0.000 1.173 25 D CA -0.520 53.470 54.000 -0.016 0.000 0.882 25 D CB 1.039 41.824 40.800 -0.024 0.000 1.129 25 D HN 0.121 nan 8.370 nan 0.000 0.549 26 L N 2.414 123.643 121.223 0.010 0.000 2.353 26 L HA -0.058 4.275 4.340 -0.011 0.000 0.220 26 L C 2.182 179.071 176.870 0.031 0.000 1.133 26 L CA 0.632 55.486 54.840 0.024 0.000 0.798 26 L CB -0.050 42.023 42.059 0.023 0.000 0.922 26 L HN 0.492 nan 8.230 nan 0.000 0.445 27 E N 0.881 121.097 120.200 0.027 0.000 2.204 27 E HA -0.207 4.137 4.350 -0.011 0.000 0.195 27 E C 1.592 178.224 176.600 0.053 0.000 0.990 27 E CA 1.016 57.436 56.400 0.034 0.000 0.821 27 E CB 0.240 29.955 29.700 0.026 0.000 0.750 27 E HN 0.339 nan 8.360 nan 0.000 0.477 28 K N 0.312 120.751 120.400 0.064 0.000 2.426 28 K HA 0.045 4.359 4.320 -0.011 0.000 0.193 28 K C 1.815 178.507 176.600 0.152 0.000 1.028 28 K CA 0.386 56.753 56.287 0.134 0.000 1.047 28 K CB 0.348 32.914 32.500 0.110 0.000 0.821 28 K HN 0.398 nan 8.250 nan 0.000 0.513 29 I N -4.369 116.255 120.570 0.090 0.000 4.102 29 I HA 0.308 4.471 4.170 -0.011 0.000 0.325 29 I C 0.826 176.975 176.117 0.053 0.000 1.471 29 I CA -0.583 60.763 61.300 0.077 0.000 1.133 29 I CB 0.566 38.610 38.000 0.074 0.000 1.184 29 I HN -0.206 nan 8.210 nan 0.000 0.451 30 G N 1.252 110.083 108.800 0.051 0.000 2.624 30 G HA2 0.246 4.199 3.960 -0.011 0.000 0.217 30 G HA3 0.246 4.199 3.960 -0.011 0.000 0.217 30 G C -0.503 174.426 174.900 0.048 0.000 1.506 30 G CA -0.265 44.864 45.100 0.049 0.000 1.072 30 G HN 0.248 nan 8.290 nan 0.000 0.568 31 E N 0.675 120.908 120.200 0.055 0.000 2.417 31 E HA 0.160 4.503 4.350 -0.011 0.000 0.261 31 E C 0.411 177.046 176.600 0.059 0.000 1.000 31 E CA 0.074 56.514 56.400 0.067 0.000 0.919 31 E CB 0.296 30.034 29.700 0.063 0.000 0.955 31 E HN 0.403 nan 8.360 nan 0.000 0.455 32 N N -0.231 118.511 118.700 0.070 0.000 2.878 32 N HA -0.207 4.526 4.740 -0.011 0.000 0.247 32 N C -0.661 174.871 175.510 0.037 0.000 1.021 32 N CA 1.166 54.255 53.050 0.064 0.000 0.873 32 N CB -1.230 37.293 38.487 0.060 0.000 1.128 32 N HN 0.513 nan 8.380 nan 0.000 0.571 33 A N 0.392 123.224 122.820 0.020 0.000 2.264 33 A HA 0.625 4.938 4.320 -0.011 0.000 0.304 33 A C -0.878 176.685 177.584 -0.034 0.000 1.100 33 A CA -0.905 51.140 52.037 0.013 0.000 0.839 33 A CB 0.712 19.737 19.000 0.042 0.000 1.121 33 A HN -0.057 nan 8.150 nan 0.000 0.496 34 P HA -0.081 nan 4.420 nan 0.000 0.220 34 P C 0.400 177.444 177.300 -0.426 0.000 1.148 34 P CA 1.389 64.316 63.100 -0.289 0.000 0.803 34 P CB 0.018 31.434 31.700 -0.473 0.000 0.782 35 F N -0.825 119.111 119.950 -0.024 0.000 2.639 35 F HA 0.280 4.802 4.527 -0.008 0.000 0.302 35 F C 1.403 177.113 175.800 -0.150 0.000 1.097 35 F CA -0.287 57.670 58.000 -0.071 0.000 1.294 35 F CB -0.159 38.810 39.000 -0.051 0.000 1.027 35 F HN -0.152 nan 8.300 nan 0.000 0.550 36 Q N 2.023 121.760 119.800 -0.106 0.000 2.664 36 Q HA 0.261 4.594 4.340 -0.011 0.000 0.223 36 Q C -0.946 174.704 176.000 -0.583 0.000 1.298 36 Q CA -0.161 55.486 55.803 -0.259 0.000 0.965 36 Q CB 0.224 28.840 28.738 -0.203 0.000 1.510 36 Q HN 0.028 nan 8.270 nan 0.000 0.567 37 V N 4.522 124.127 119.914 -0.516 0.000 2.398 37 V HA 0.317 4.430 4.120 -0.011 0.000 0.286 37 V C -0.678 175.177 176.094 -0.399 0.000 1.026 37 V CA -0.535 61.443 62.300 -0.537 0.000 0.868 37 V CB 0.881 32.331 31.823 -0.623 0.000 0.982 37 V HN 0.490 nan 8.190 nan 0.000 0.443 38 F N 5.181 125.194 119.950 0.105 0.000 2.293 38 F HA 0.527 5.048 4.527 -0.010 0.000 0.370 38 F C 0.322 176.251 175.800 0.215 0.000 1.090 38 F CA -0.955 57.128 58.000 0.139 0.000 1.133 38 F CB 0.984 40.087 39.000 0.171 0.000 1.360 38 F HN 0.389 nan 8.300 nan 0.000 0.489 39 M N 3.321 123.078 119.600 0.262 0.000 2.245 39 M HA 0.277 4.751 4.480 -0.011 0.000 0.330 39 M C 0.934 177.406 176.300 0.287 0.000 1.098 39 M CA 0.685 56.129 55.300 0.240 0.000 1.172 39 M CB 0.605 33.288 32.600 0.138 0.000 1.467 39 M HN 0.464 nan 8.290 nan 0.000 0.454 40 R N 0.645 121.307 120.500 0.271 0.000 2.350 40 R HA 0.340 4.674 4.340 -0.011 0.000 0.199 40 R C -0.424 175.974 176.300 0.163 0.000 0.876 40 R CA 0.754 56.982 56.100 0.214 0.000 1.062 40 R CB 0.001 30.438 30.300 0.227 0.000 1.263 40 R HN 0.827 nan 8.270 nan 0.000 0.641 41 S N -0.135 115.666 115.700 0.169 0.000 2.552 41 S HA 0.629 5.092 4.470 -0.011 0.000 0.272 41 S C -0.807 173.897 174.600 0.174 0.000 1.150 41 S CA -0.877 57.423 58.200 0.167 0.000 0.849 41 S CB 1.874 65.126 63.200 0.088 0.000 1.113 41 S HN 0.053 nan 8.310 nan 0.000 0.458 42 I N 1.055 121.770 120.570 0.241 0.000 2.569 42 I HA 0.510 4.674 4.170 -0.011 0.000 0.290 42 I C -1.065 175.046 176.117 -0.010 0.000 1.088 42 I CA -0.500 60.817 61.300 0.028 0.000 1.047 42 I CB 2.345 40.285 38.000 -0.099 0.000 1.237 42 I HN 0.692 nan 8.210 nan 0.000 0.421 43 E N 5.150 125.280 120.200 -0.117 0.000 2.224 43 E HA 0.494 4.838 4.350 -0.011 0.000 0.265 43 E C -1.520 174.999 176.600 -0.135 0.000 0.878 43 E CA -0.465 55.951 56.400 0.027 0.000 0.759 43 E CB 2.070 31.902 29.700 0.221 0.000 1.164 43 E HN 0.252 nan 8.360 nan 0.000 0.414 44 F N 2.032 122.056 119.950 0.123 0.000 2.405 44 F HA 0.242 4.762 4.527 -0.011 0.000 0.355 44 F C 0.430 176.294 175.800 0.107 0.000 1.121 44 F CA -0.628 57.405 58.000 0.055 0.000 1.112 44 F CB 1.022 40.071 39.000 0.082 0.000 1.126 44 F HN 0.280 nan 8.300 nan 0.000 0.481 45 D N 3.309 123.836 120.400 0.211 0.000 2.460 45 D HA 0.139 4.773 4.640 -0.011 0.000 0.268 45 D C 0.426 176.831 176.300 0.175 0.000 1.153 45 D CA -0.218 53.908 54.000 0.210 0.000 0.929 45 D CB 0.328 41.289 40.800 0.268 0.000 1.015 45 D HN 0.419 nan 8.370 nan 0.000 0.502 46 D N 1.749 122.261 120.400 0.185 0.000 2.178 46 D HA -0.149 4.485 4.640 -0.011 0.000 0.202 46 D C 1.719 178.079 176.300 0.101 0.000 0.974 46 D CA 0.656 54.743 54.000 0.145 0.000 0.841 46 D CB 0.280 41.152 40.800 0.119 0.000 0.953 46 D HN 0.459 nan 8.370 nan 0.000 0.478 47 K N 0.712 121.173 120.400 0.101 0.000 2.044 47 K HA -0.164 4.149 4.320 -0.011 0.000 0.210 47 K C 1.096 177.742 176.600 0.077 0.000 1.049 47 K CA 1.227 57.562 56.287 0.080 0.000 0.927 47 K CB 0.232 32.781 32.500 0.082 0.000 0.713 47 K HN -0.036 nan 8.250 nan 0.000 0.443 48 E N 0.105 120.362 120.200 0.096 0.000 2.465 48 E HA 0.060 4.404 4.350 -0.011 0.000 0.195 48 E C -0.287 176.357 176.600 0.073 0.000 1.028 48 E CA 0.036 56.488 56.400 0.087 0.000 0.899 48 E CB 0.818 30.588 29.700 0.117 0.000 1.032 48 E HN 0.202 nan 8.360 nan 0.000 0.468 49 S N 0.811 116.557 115.700 0.077 0.000 3.682 49 S HA -0.168 4.296 4.470 -0.011 0.000 0.354 49 S C -0.069 174.580 174.600 0.082 0.000 1.034 49 S CA 1.048 59.291 58.200 0.071 0.000 1.084 49 S CB -0.884 62.335 63.200 0.031 0.000 0.903 49 S HN 0.258 nan 8.310 nan 0.000 0.470 50 K N -0.363 120.073 120.400 0.060 0.000 2.482 50 K HA 0.764 5.078 4.320 -0.011 0.000 0.257 50 K C -0.871 175.575 176.600 -0.257 0.000 0.969 50 K CA -0.754 55.472 56.287 -0.102 0.000 0.842 50 K CB 2.569 34.930 32.500 -0.232 0.000 1.359 50 K HN 0.061 nan 8.250 nan 0.000 0.441 51 V N 2.377 122.023 119.914 -0.445 0.000 2.735 51 V HA 0.524 4.638 4.120 -0.011 0.000 0.310 51 V C -1.930 173.740 176.094 -0.706 0.000 1.061 51 V CA -0.559 61.354 62.300 -0.644 0.000 0.913 51 V CB 1.325 32.684 31.823 -0.774 0.000 1.005 51 V HN 0.607 nan 8.190 nan 0.000 0.428 52 Y N 6.221 126.417 120.300 -0.172 0.000 2.328 52 Y HA 0.709 5.253 4.550 -0.010 0.000 0.337 52 Y C -0.107 175.727 175.900 -0.110 0.000 0.966 52 Y CA -0.859 57.183 58.100 -0.096 0.000 1.136 52 Y CB 1.547 39.970 38.460 -0.062 0.000 1.170 52 Y HN 0.450 nan 8.280 nan 0.000 0.470 53 L N 4.272 125.542 121.223 0.079 0.000 2.333 53 L HA 0.501 4.835 4.340 -0.011 0.000 0.280 53 L C -0.372 176.550 176.870 0.087 0.000 1.004 53 L CA -0.536 54.346 54.840 0.069 0.000 0.820 53 L CB 1.674 43.786 42.059 0.088 0.000 1.247 53 L HN 0.651 nan 8.230 nan 0.000 0.416 54 N N 3.592 122.350 118.700 0.097 0.000 2.296 54 N HA 0.699 5.433 4.740 -0.011 0.000 0.294 54 N C -1.616 173.966 175.510 0.119 0.000 1.033 54 N CA -0.298 52.744 53.050 -0.012 0.000 0.839 54 N CB 2.287 40.753 38.487 -0.034 0.000 1.395 54 N HN 0.478 nan 8.380 nan 0.000 0.479 55 F N 0.601 120.505 119.950 -0.076 0.000 2.741 55 F HA 0.587 5.109 4.527 -0.009 0.000 0.311 55 F C -2.180 173.599 175.800 -0.035 0.000 1.149 55 F CA -1.176 56.827 58.000 0.005 0.000 0.930 55 F CB 0.671 39.642 39.000 -0.047 0.000 1.312 55 F HN 0.100 nan 8.300 nan 0.000 0.450 56 F N 1.283 121.502 119.950 0.449 0.000 2.470 56 F HA 0.771 5.291 4.527 -0.011 0.000 0.329 56 F C 0.474 176.584 175.800 0.516 0.000 1.072 56 F CA -0.633 57.631 58.000 0.439 0.000 0.989 56 F CB 2.020 41.253 39.000 0.389 0.000 1.193 56 F HN 0.767 nan 8.300 nan 0.000 0.481 57 S N 1.261 117.366 115.700 0.675 0.000 2.661 57 S HA 0.614 5.078 4.470 -0.011 0.000 0.285 57 S C -1.368 173.480 174.600 0.414 0.000 1.138 57 S CA -0.887 57.537 58.200 0.372 0.000 0.855 57 S CB 1.478 64.874 63.200 0.326 0.000 1.136 57 S HN 0.576 nan 8.310 nan 0.000 0.484 58 K N 1.488 122.055 120.400 0.278 0.000 2.221 58 K HA 0.487 4.800 4.320 -0.011 0.000 0.258 58 K C -1.008 175.702 176.600 0.182 0.000 0.944 58 K CA -0.540 55.901 56.287 0.258 0.000 0.823 58 K CB 1.528 34.186 32.500 0.262 0.000 1.113 58 K HN 0.601 nan 8.250 nan 0.000 0.431 59 E N 1.909 122.208 120.200 0.165 0.000 2.238 59 E HA 0.230 4.573 4.350 -0.011 0.000 0.267 59 E C -0.552 176.102 176.600 0.090 0.000 0.887 59 E CA -0.859 55.609 56.400 0.114 0.000 0.769 59 E CB 1.286 31.050 29.700 0.106 0.000 1.187 59 E HN 0.503 nan 8.360 nan 0.000 0.416 60 N N 1.283 120.025 118.700 0.070 0.000 2.741 60 N HA -0.208 4.525 4.740 -0.011 0.000 0.250 60 N C 0.658 176.203 175.510 0.058 0.000 1.115 60 N CA 1.263 54.346 53.050 0.055 0.000 0.724 60 N CB -1.221 37.294 38.487 0.046 0.000 1.090 60 N HN 1.037 nan 8.380 nan 0.000 0.558 61 G N -0.073 108.771 108.800 0.074 0.000 2.155 61 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.257 61 G HA3 -0.319 3.635 3.960 -0.011 0.000 0.257 61 G C 0.164 175.110 174.900 0.077 0.000 0.983 61 G CA 0.862 46.008 45.100 0.075 0.000 0.676 61 G HN 0.901 nan 8.290 nan 0.000 0.528 62 I N -1.687 118.936 120.570 0.088 0.000 2.603 62 I HA 0.728 4.892 4.170 -0.011 0.000 0.300 62 I C 0.589 176.786 176.117 0.133 0.000 1.017 62 I CA -1.417 59.933 61.300 0.084 0.000 1.098 62 I CB 1.814 39.848 38.000 0.057 0.000 1.279 62 I HN 0.047 nan 8.210 nan 0.000 0.437 63 c N 4.817 123.497 118.600 0.133 0.000 2.648 63 c HA 0.276 4.839 4.570 -0.011 0.000 0.419 63 c C 0.253 174.516 174.090 0.289 0.000 1.352 63 c CA 0.024 56.499 56.329 0.243 0.000 1.816 63 c CB -1.230 41.342 42.510 0.103 0.000 2.598 63 c HN 0.744 nan 8.230 nan 0.000 0.598 64 E N 1.191 121.596 120.200 0.342 0.000 2.238 64 E HA 0.411 4.754 4.350 -0.011 0.000 0.267 64 E C -0.851 175.717 176.600 -0.054 0.000 0.887 64 E CA -0.476 55.988 56.400 0.106 0.000 0.769 64 E CB 2.050 31.750 29.700 0.000 0.000 1.187 64 E HN 0.691 nan 8.360 nan 0.000 0.416 65 E N 2.170 122.086 120.200 -0.474 0.000 2.191 65 E HA 0.443 4.787 4.350 -0.011 0.000 0.274 65 E C -1.464 174.586 176.600 -0.916 0.000 0.948 65 E CA -0.552 55.334 56.400 -0.857 0.000 0.802 65 E CB 0.839 30.009 29.700 -0.883 0.000 1.137 65 E HN 0.250 nan 8.360 nan 0.000 0.397 66 F N 1.124 120.593 119.950 -0.802 0.000 2.540 66 F HA 0.393 4.914 4.527 -0.009 0.000 0.317 66 F C -0.323 175.058 175.800 -0.697 0.000 1.104 66 F CA -0.696 56.840 58.000 -0.774 0.000 0.913 66 F CB 2.446 40.716 39.000 -1.215 0.000 1.170 66 F HN 0.208 nan 8.300 nan 0.000 0.450 67 S N 4.089 119.639 115.700 -0.250 0.000 2.596 67 S HA 0.760 5.223 4.470 -0.011 0.000 0.318 67 S C -0.764 173.815 174.600 -0.035 0.000 1.097 67 S CA -0.635 57.473 58.200 -0.154 0.000 1.080 67 S CB 0.836 63.965 63.200 -0.117 0.000 0.991 67 S HN 0.398 nan 8.310 nan 0.000 0.471 68 L N 2.747 123.982 121.223 0.020 0.000 2.301 68 L HA 0.706 5.039 4.340 -0.011 0.000 0.264 68 L C -1.145 175.803 176.870 0.129 0.000 1.016 68 L CA -1.149 53.747 54.840 0.092 0.000 0.821 68 L CB 1.496 43.630 42.059 0.124 0.000 1.346 68 L HN 0.468 nan 8.230 nan 0.000 0.429 69 I N 0.528 121.174 120.570 0.128 0.000 2.447 69 I HA 0.564 4.727 4.170 -0.011 0.000 0.287 69 I C 0.346 176.501 176.117 0.063 0.000 1.023 69 I CA 0.086 61.441 61.300 0.092 0.000 1.083 69 I CB 1.898 39.990 38.000 0.154 0.000 1.245 69 I HN 0.571 nan 8.210 nan 0.000 0.434 70 G N 2.819 111.631 108.800 0.019 0.000 2.509 70 G HA2 0.725 4.678 3.960 -0.011 0.000 0.328 70 G HA3 0.725 4.678 3.960 -0.011 0.000 0.328 70 G C -0.735 174.217 174.900 0.087 0.000 1.194 70 G CA -0.539 44.622 45.100 0.102 0.000 0.967 70 G HN 0.496 nan 8.290 nan 0.000 0.488 71 T N -1.757 112.868 114.554 0.118 0.000 2.823 71 T HA 0.515 4.859 4.350 -0.011 0.000 0.279 71 T C -0.136 174.611 174.700 0.077 0.000 0.998 71 T CA -0.837 61.319 62.100 0.093 0.000 0.994 71 T CB 1.957 70.851 68.868 0.043 0.000 0.960 71 T HN 0.490 nan 8.240 nan 0.000 0.448 72 K N 2.521 122.941 120.400 0.033 0.000 2.416 72 K HA 0.148 4.462 4.320 -0.011 0.000 0.283 72 K C 0.091 176.543 176.600 -0.248 0.000 1.037 72 K CA -0.145 55.961 56.287 -0.302 0.000 0.995 72 K CB 0.355 32.725 32.500 -0.217 0.000 0.938 72 K HN 0.572 nan 8.250 nan 0.000 0.475 73 Q N 1.677 121.274 119.800 -0.337 0.000 3.105 73 Q HA 0.128 4.461 4.340 -0.011 0.000 0.280 73 Q C -0.497 175.378 176.000 -0.209 0.000 1.042 73 Q CA -0.699 54.981 55.803 -0.205 0.000 0.857 73 Q CB 0.386 29.030 28.738 -0.157 0.000 1.468 73 Q HN 0.775 nan 8.270 nan 0.000 0.494 74 E N 0.433 120.549 120.200 -0.140 0.000 2.436 74 E HA 0.205 4.549 4.350 -0.011 0.000 0.262 74 E C 0.654 177.174 176.600 -0.134 0.000 1.063 74 E CA 0.749 57.080 56.400 -0.115 0.000 0.944 74 E CB 0.103 29.755 29.700 -0.080 0.000 0.950 74 E HN 0.688 nan 8.360 nan 0.000 0.444 75 G N 3.685 112.416 108.800 -0.114 0.000 2.583 75 G HA2 -0.371 3.583 3.960 -0.011 0.000 0.292 75 G HA3 -0.371 3.583 3.960 -0.011 0.000 0.292 75 G C 0.395 175.204 174.900 -0.153 0.000 1.203 75 G CA 0.396 45.430 45.100 -0.109 0.000 0.987 75 G HN 0.673 nan 8.290 nan 0.000 0.554 76 N N 0.945 119.558 118.700 -0.145 0.000 2.322 76 N HA 0.194 4.927 4.740 -0.011 0.000 0.194 76 N C 0.671 176.027 175.510 -0.256 0.000 1.126 76 N CA 0.960 53.913 53.050 -0.163 0.000 0.845 76 N CB 0.357 38.795 38.487 -0.081 0.000 0.976 76 N HN 0.530 nan 8.380 nan 0.000 0.475 77 T N 0.526 114.889 114.554 -0.318 0.000 2.922 77 T HA 0.406 4.749 4.350 -0.011 0.000 0.285 77 T C -0.817 173.475 174.700 -0.680 0.000 1.005 77 T CA -0.005 61.879 62.100 -0.359 0.000 1.061 77 T CB 0.678 69.419 68.868 -0.212 0.000 1.007 77 T HN -0.007 nan 8.240 nan 0.000 0.502 78 Y N 0.499 120.499 120.300 -0.500 0.000 2.477 78 Y HA 0.430 4.973 4.550 -0.011 0.000 0.347 78 Y C -0.144 175.529 175.900 -0.379 0.000 0.981 78 Y CA -1.223 56.548 58.100 -0.549 0.000 1.033 78 Y CB 1.761 39.649 38.460 -0.954 0.000 1.245 78 Y HN 0.580 nan 8.280 nan 0.000 0.455 79 D N 1.450 121.848 120.400 -0.004 0.000 2.192 79 D HA 0.610 5.244 4.640 -0.011 0.000 0.246 79 D C -1.675 174.717 176.300 0.154 0.000 1.042 79 D CA -0.392 53.649 54.000 0.068 0.000 0.847 79 D CB 1.685 42.510 40.800 0.042 0.000 1.186 79 D HN 0.375 nan 8.370 nan 0.000 0.461 80 V N 3.631 123.675 119.914 0.216 0.000 2.851 80 V HA 0.404 4.518 4.120 -0.011 0.000 0.307 80 V C -1.400 174.826 176.094 0.221 0.000 1.129 80 V CA -0.917 61.522 62.300 0.231 0.000 0.932 80 V CB 2.055 34.063 31.823 0.309 0.000 1.024 80 V HN 0.702 nan 8.190 nan 0.000 0.426 81 N N 4.696 123.510 118.700 0.191 0.000 2.408 81 N HA 0.505 5.239 4.740 -0.011 0.000 0.257 81 N C -1.468 174.197 175.510 0.260 0.000 1.064 81 N CA 0.074 53.234 53.050 0.184 0.000 0.952 81 N CB 0.677 39.242 38.487 0.131 0.000 1.093 81 N HN 0.731 nan 8.380 nan 0.000 0.490 82 Y N 3.495 123.848 120.300 0.089 0.000 2.282 82 Y HA 0.378 4.921 4.550 -0.012 0.000 0.317 82 Y C -0.514 175.402 175.900 0.026 0.000 1.236 82 Y CA -0.431 57.682 58.100 0.022 0.000 1.134 82 Y CB 0.642 39.091 38.460 -0.019 0.000 1.267 82 Y HN 0.805 nan 8.280 nan 0.000 0.410 83 A N 3.598 126.109 122.820 -0.514 0.000 2.511 83 A HA 0.193 4.507 4.320 -0.011 0.000 0.297 83 A C 1.451 179.021 177.584 -0.023 0.000 1.476 83 A CA 2.139 53.965 52.037 -0.353 0.000 0.757 83 A CB -2.053 16.610 19.000 -0.561 0.000 1.072 83 A HN 2.765 nan 8.150 nan 0.000 0.413 84 G N -0.738 108.068 108.800 0.011 0.000 2.416 84 G HA2 0.100 4.053 3.960 -0.011 0.000 0.203 84 G HA3 0.100 4.053 3.960 -0.011 0.000 0.203 84 G C -0.694 174.269 174.900 0.105 0.000 1.227 84 G CA -0.148 44.989 45.100 0.062 0.000 1.041 84 G HN 1.272 nan 8.290 nan 0.000 0.546 85 N N 1.626 120.387 118.700 0.102 0.000 2.361 85 N HA 0.543 5.277 4.740 -0.011 0.000 0.302 85 N C -0.946 174.643 175.510 0.131 0.000 1.074 85 N CA -0.602 52.515 53.050 0.112 0.000 0.850 85 N CB 1.407 39.939 38.487 0.074 0.000 1.228 85 N HN 0.586 nan 8.380 nan 0.000 0.491 86 N N 1.279 120.080 118.700 0.170 0.000 2.258 86 N HA 0.314 5.047 4.740 -0.011 0.000 0.299 86 N C -1.021 174.604 175.510 0.191 0.000 1.047 86 N CA -0.403 52.766 53.050 0.197 0.000 0.814 86 N CB 2.531 41.198 38.487 0.300 0.000 1.413 86 N HN 0.268 nan 8.380 nan 0.000 0.478 87 K N 1.983 122.477 120.400 0.156 0.000 2.483 87 K HA 0.399 4.712 4.320 -0.011 0.000 0.256 87 K C -1.002 175.706 176.600 0.180 0.000 0.961 87 K CA -0.596 55.760 56.287 0.114 0.000 0.873 87 K CB 1.306 33.829 32.500 0.039 0.000 1.107 87 K HN 0.486 nan 8.250 nan 0.000 0.432 88 F N -0.253 119.758 119.950 0.102 0.000 2.593 88 F HA 0.780 5.299 4.527 -0.012 0.000 0.320 88 F C -1.013 174.880 175.800 0.155 0.000 1.060 88 F CA -1.398 56.664 58.000 0.103 0.000 0.940 88 F CB 1.242 40.297 39.000 0.092 0.000 1.268 88 F HN 0.154 nan 8.300 nan 0.000 0.475 89 V N 2.658 122.758 119.914 0.310 0.000 2.789 89 V HA 0.585 4.699 4.120 -0.011 0.000 0.311 89 V C -1.260 175.020 176.094 0.310 0.000 1.073 89 V CA -0.897 61.529 62.300 0.211 0.000 0.921 89 V CB 2.262 34.139 31.823 0.090 0.000 1.009 89 V HN 0.834 nan 8.190 nan 0.000 0.426 90 V N 6.669 126.749 119.914 0.277 0.000 2.352 90 V HA 0.170 4.284 4.120 -0.011 0.000 0.253 90 V C 1.373 177.543 176.094 0.127 0.000 1.083 90 V CA 0.567 62.984 62.300 0.194 0.000 0.993 90 V CB 0.222 32.119 31.823 0.123 0.000 1.111 90 V HN 1.038 nan 8.190 nan 0.000 0.490 91 S N 3.290 119.076 115.700 0.144 0.000 2.406 91 S HA -0.018 4.446 4.470 -0.011 0.000 0.228 91 S C 0.216 174.926 174.600 0.184 0.000 1.020 91 S CA 1.031 59.310 58.200 0.132 0.000 0.965 91 S CB -0.068 63.207 63.200 0.124 0.000 0.798 91 S HN 0.775 nan 8.310 nan 0.000 0.488 92 Y N -0.019 120.308 120.300 0.045 0.000 2.513 92 Y HA 0.593 5.137 4.550 -0.010 0.000 0.340 92 Y C -1.456 174.490 175.900 0.077 0.000 1.055 92 Y CA -1.174 56.961 58.100 0.058 0.000 1.020 92 Y CB 1.004 39.504 38.460 0.068 0.000 1.301 92 Y HN -0.050 nan 8.280 nan 0.000 0.453 93 A N 3.784 126.361 122.820 -0.406 0.000 2.398 93 A HA 0.778 5.091 4.320 -0.011 0.000 0.301 93 A C -1.096 176.437 177.584 -0.085 0.000 1.041 93 A CA 0.011 51.978 52.037 -0.118 0.000 0.711 93 A CB 1.182 20.290 19.000 0.181 0.000 1.240 93 A HN 1.155 nan 8.150 nan 0.000 0.420 94 S N 0.858 116.527 115.700 -0.052 0.000 2.841 94 S HA 0.509 4.973 4.470 -0.011 0.000 0.318 94 S C 0.580 175.060 174.600 -0.201 0.000 1.127 94 S CA 0.052 58.307 58.200 0.092 0.000 0.883 94 S CB 0.681 63.984 63.200 0.172 0.000 1.271 94 S HN 0.717 nan 8.310 nan 0.000 0.567 95 E N 0.356 120.470 120.200 -0.142 0.000 2.204 95 E HA -0.079 4.265 4.350 -0.011 0.000 0.194 95 E C 1.339 177.934 176.600 -0.008 0.000 0.989 95 E CA 1.573 57.855 56.400 -0.198 0.000 0.824 95 E CB -0.666 28.975 29.700 -0.098 0.000 0.756 95 E HN 0.812 nan 8.360 nan 0.000 0.477 96 T N -2.175 112.442 114.554 0.104 0.000 3.001 96 T HA 0.557 4.901 4.350 -0.011 0.000 0.251 96 T C 0.438 175.338 174.700 0.334 0.000 1.040 96 T CA 0.026 62.224 62.100 0.164 0.000 0.985 96 T CB 0.752 69.698 68.868 0.131 0.000 1.011 96 T HN 0.262 nan 8.240 nan 0.000 0.509 97 A N 0.592 123.646 122.820 0.390 0.000 2.606 97 A HA 0.726 5.039 4.320 -0.011 0.000 0.293 97 A C -2.124 175.539 177.584 0.132 0.000 1.082 97 A CA -0.796 51.469 52.037 0.381 0.000 0.685 97 A CB 1.221 20.427 19.000 0.344 0.000 1.284 97 A HN 0.171 nan 8.150 nan 0.000 0.408 98 L N 0.838 121.995 121.223 -0.110 0.000 2.362 98 L HA 0.666 5.000 4.340 -0.011 0.000 0.271 98 L C -0.631 176.277 176.870 0.064 0.000 1.002 98 L CA -0.404 54.337 54.840 -0.164 0.000 0.818 98 L CB 1.512 43.207 42.059 -0.606 0.000 1.298 98 L HN 0.639 nan 8.230 nan 0.000 0.420 99 I N 4.143 124.831 120.570 0.196 0.000 2.378 99 I HA 0.428 4.592 4.170 -0.011 0.000 0.291 99 I C -0.655 175.552 176.117 0.150 0.000 0.992 99 I CA -0.520 60.896 61.300 0.192 0.000 1.154 99 I CB 1.665 39.800 38.000 0.226 0.000 1.315 99 I HN 0.235 nan 8.210 nan 0.000 0.448 100 I N 4.708 125.350 120.570 0.120 0.000 2.441 100 I HA 0.365 4.529 4.170 -0.011 0.000 0.295 100 I C 0.031 176.221 176.117 0.120 0.000 0.994 100 I CA -0.375 60.994 61.300 0.116 0.000 1.144 100 I CB 1.719 39.725 38.000 0.011 0.000 1.314 100 I HN 0.452 nan 8.210 nan 0.000 0.445 101 S N 6.387 122.172 115.700 0.143 0.000 2.454 101 S HA 0.480 4.944 4.470 -0.011 0.000 0.306 101 S C -0.280 174.398 174.600 0.131 0.000 1.100 101 S CA -0.785 57.474 58.200 0.098 0.000 1.087 101 S CB 1.750 64.992 63.200 0.070 0.000 1.019 101 S HN 0.668 nan 8.310 nan 0.000 0.480 102 N N 2.563 121.305 118.700 0.070 0.000 2.249 102 N HA 0.486 5.220 4.740 -0.011 0.000 0.296 102 N C -1.668 173.838 175.510 -0.005 0.000 1.051 102 N CA -0.452 52.648 53.050 0.084 0.000 0.815 102 N CB 1.183 39.682 38.487 0.020 0.000 1.487 102 N HN 0.467 nan 8.380 nan 0.000 0.475 103 I N 2.596 123.175 120.570 0.016 0.000 2.362 103 I HA 0.230 4.393 4.170 -0.011 0.000 0.289 103 I C -0.009 176.083 176.117 -0.042 0.000 0.994 103 I CA -0.696 60.584 61.300 -0.033 0.000 1.158 103 I CB 1.421 39.414 38.000 -0.011 0.000 1.315 103 I HN 0.438 nan 8.210 nan 0.000 0.451 104 N N 6.229 124.853 118.700 -0.127 0.000 2.399 104 N HA 0.442 5.175 4.740 -0.011 0.000 0.295 104 N C -1.546 173.931 175.510 -0.055 0.000 1.048 104 N CA -0.360 52.626 53.050 -0.108 0.000 0.886 104 N CB 2.111 40.391 38.487 -0.345 0.000 1.185 104 N HN 0.248 nan 8.380 nan 0.000 0.487 105 V N 3.696 123.611 119.914 0.001 0.000 2.378 105 V HA 0.150 4.263 4.120 -0.011 0.000 0.288 105 V C 0.040 176.150 176.094 0.027 0.000 1.016 105 V CA -0.837 61.467 62.300 0.006 0.000 0.840 105 V CB 1.157 32.986 31.823 0.010 0.000 0.994 105 V HN 0.790 nan 8.190 nan 0.000 0.431 106 D N 3.017 123.430 120.400 0.021 0.000 2.478 106 D HA 0.139 4.773 4.640 -0.011 0.000 0.269 106 D C 0.833 177.146 176.300 0.022 0.000 1.232 106 D CA -0.566 53.454 54.000 0.035 0.000 1.059 106 D CB 0.921 41.744 40.800 0.038 0.000 1.104 106 D HN 0.445 nan 8.370 nan 0.000 0.566 107 E N -1.126 119.083 120.200 0.015 0.000 2.268 107 E HA -0.105 4.239 4.350 -0.011 0.000 0.195 107 E C 1.247 177.852 176.600 0.009 0.000 0.995 107 E CA 0.735 57.141 56.400 0.010 0.000 0.836 107 E CB 0.107 29.808 29.700 0.003 0.000 0.763 107 E HN 0.388 nan 8.360 nan 0.000 0.491 108 E N -0.632 119.573 120.200 0.008 0.000 2.502 108 E HA 0.015 4.359 4.350 -0.011 0.000 0.194 108 E C 1.152 177.755 176.600 0.005 0.000 1.062 108 E CA 0.644 57.047 56.400 0.006 0.000 0.867 108 E CB 0.751 30.454 29.700 0.005 0.000 0.888 108 E HN 0.369 nan 8.360 nan 0.000 0.510 109 G N 1.831 110.635 108.800 0.006 0.000 2.175 109 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.244 109 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.244 109 G C -0.171 174.729 174.900 -0.001 0.000 0.982 109 G CA 0.070 45.173 45.100 0.004 0.000 0.641 109 G HN 0.172 nan 8.290 nan 0.000 0.527 110 D N 0.521 120.920 120.400 -0.002 0.000 2.256 110 D HA 0.463 5.096 4.640 -0.011 0.000 0.250 110 D C 0.355 176.644 176.300 -0.017 0.000 1.093 110 D CA 0.126 54.122 54.000 -0.008 0.000 0.882 110 D CB 1.441 42.238 40.800 -0.006 0.000 1.185 110 D HN 0.381 nan 8.370 nan 0.000 0.437 111 K N 0.835 121.220 120.400 -0.024 0.000 2.206 111 K HA 0.439 4.753 4.320 -0.011 0.000 0.264 111 K C -1.093 175.473 176.600 -0.055 0.000 0.967 111 K CA -0.393 55.872 56.287 -0.037 0.000 0.844 111 K CB 0.931 33.414 32.500 -0.029 0.000 1.099 111 K HN 0.225 nan 8.250 nan 0.000 0.441 112 T N 4.416 118.916 114.554 -0.090 0.000 2.879 112 T HA 0.308 4.652 4.350 -0.011 0.000 0.290 112 T C -1.001 173.618 174.700 -0.134 0.000 0.993 112 T CA -0.626 61.404 62.100 -0.117 0.000 0.975 112 T CB 0.913 69.679 68.868 -0.170 0.000 0.981 112 T HN 0.560 nan 8.240 nan 0.000 0.439 113 I N 3.920 124.430 120.570 -0.100 0.000 2.385 113 I HA 0.670 4.834 4.170 -0.011 0.000 0.294 113 I C -0.792 175.266 176.117 -0.099 0.000 0.988 113 I CA -0.472 60.774 61.300 -0.090 0.000 1.265 113 I CB 0.562 38.525 38.000 -0.060 0.000 1.388 113 I HN 0.668 nan 8.210 nan 0.000 0.480 114 M N 5.715 125.256 119.600 -0.098 0.000 2.658 114 M HA 0.639 5.113 4.480 -0.011 0.000 0.295 114 M C -0.605 175.686 176.300 -0.015 0.000 1.248 114 M CA -0.566 54.692 55.300 -0.070 0.000 0.843 114 M CB 2.490 35.023 32.600 -0.112 0.000 1.749 114 M HN 0.648 nan 8.290 nan 0.000 0.464 115 T N -1.740 112.841 114.554 0.046 0.000 2.896 115 T HA 0.928 5.272 4.350 -0.011 0.000 0.297 115 T C -0.547 174.340 174.700 0.312 0.000 1.108 115 T CA -0.922 61.255 62.100 0.129 0.000 1.004 115 T CB 1.997 70.876 68.868 0.017 0.000 1.159 115 T HN 0.915 nan 8.240 nan 0.000 0.499 116 G N 0.833 109.823 108.800 0.317 0.000 2.719 116 G HA2 0.565 4.518 3.960 -0.011 0.000 0.298 116 G HA3 0.565 4.518 3.960 -0.011 0.000 0.298 116 G C -1.755 173.220 174.900 0.126 0.000 1.433 116 G CA -0.782 44.435 45.100 0.195 0.000 1.034 116 G HN 0.853 nan 8.290 nan 0.000 0.517 117 L N 2.622 123.737 121.223 -0.181 0.000 2.275 117 L HA 0.775 5.108 4.340 -0.011 0.000 0.288 117 L C -0.668 176.173 176.870 -0.049 0.000 1.046 117 L CA -0.635 54.105 54.840 -0.167 0.000 0.805 117 L CB 0.923 42.677 42.059 -0.509 0.000 1.193 117 L HN 0.406 nan 8.230 nan 0.000 0.426 118 L N 4.806 126.051 121.223 0.038 0.000 2.341 118 L HA 0.955 5.289 4.340 -0.011 0.000 0.267 118 L C 0.337 177.391 176.870 0.305 0.000 1.009 118 L CA -0.586 54.337 54.840 0.138 0.000 0.819 118 L CB 1.827 43.945 42.059 0.098 0.000 1.323 118 L HN 0.764 nan 8.230 nan 0.000 0.425 119 G N 0.239 109.265 108.800 0.377 0.000 2.921 119 G HA2 0.374 4.327 3.960 -0.011 0.000 0.291 119 G HA3 0.374 4.327 3.960 -0.011 0.000 0.291 119 G C -0.349 174.690 174.900 0.231 0.000 1.370 119 G CA -0.393 44.935 45.100 0.380 0.000 0.847 119 G HN 0.381 nan 8.290 nan 0.000 0.532 120 K N -0.183 120.237 120.400 0.033 0.000 2.404 120 K HA 0.335 4.649 4.320 -0.011 0.000 0.194 120 K C 0.631 177.192 176.600 -0.065 0.000 1.023 120 K CA 0.683 56.888 56.287 -0.137 0.000 1.094 120 K CB 0.578 32.957 32.500 -0.202 0.000 0.841 120 K HN 1.235 nan 8.250 nan 0.000 0.523 121 G N 0.670 109.466 108.800 -0.007 0.000 2.462 121 G HA2 -0.124 3.830 3.960 -0.011 0.000 0.424 121 G HA3 -0.124 3.830 3.960 -0.011 0.000 0.424 121 G C 0.515 175.411 174.900 -0.005 0.000 1.573 121 G CA 0.117 45.212 45.100 -0.009 0.000 0.913 121 G HN -0.015 nan 8.290 nan 0.000 0.672 122 T N -0.906 113.642 114.554 -0.010 0.000 9.246 122 T HA -0.421 3.923 4.350 -0.011 0.000 0.393 122 T C 0.644 175.345 174.700 0.002 0.000 1.387 122 T CA 2.832 64.923 62.100 -0.016 0.000 2.411 122 T CB -0.835 68.015 68.868 -0.031 0.000 2.911 122 T HN 1.528 nan 8.240 nan 0.000 1.206 123 D N 1.770 122.178 120.400 0.014 0.000 2.428 123 D HA 0.416 5.050 4.640 -0.011 0.000 0.221 123 D C -0.158 176.171 176.300 0.048 0.000 1.123 123 D CA -0.967 53.048 54.000 0.025 0.000 0.869 123 D CB 0.039 40.849 40.800 0.017 0.000 1.032 123 D HN 0.362 nan 8.370 nan 0.000 0.506 124 I N 3.183 123.793 120.570 0.065 0.000 2.588 124 I HA 0.054 4.218 4.170 -0.011 0.000 0.283 124 I C 1.074 177.242 176.117 0.085 0.000 1.119 124 I CA -0.257 61.100 61.300 0.096 0.000 1.419 124 I CB 0.359 38.450 38.000 0.152 0.000 1.394 124 I HN 0.292 nan 8.210 nan 0.000 0.562 125 E N 4.496 124.749 120.200 0.088 0.000 2.259 125 E HA 0.012 4.355 4.350 -0.011 0.000 0.281 125 E C 0.409 177.050 176.600 0.069 0.000 1.027 125 E CA -0.170 56.276 56.400 0.077 0.000 0.838 125 E CB 1.177 30.930 29.700 0.088 0.000 1.066 125 E HN 0.462 nan 8.360 nan 0.000 0.401 126 D N 2.863 123.294 120.400 0.053 0.000 2.182 126 D HA -0.232 4.401 4.640 -0.011 0.000 0.201 126 D C 1.749 178.067 176.300 0.029 0.000 0.986 126 D CA 1.499 55.520 54.000 0.035 0.000 0.847 126 D CB 0.260 41.076 40.800 0.028 0.000 0.942 126 D HN 0.492 nan 8.370 nan 0.000 0.467 127 Q N -0.342 119.485 119.800 0.045 0.000 2.124 127 Q HA -0.167 4.167 4.340 -0.011 0.000 0.202 127 Q C 1.212 177.230 176.000 0.030 0.000 0.977 127 Q CA 1.558 57.388 55.803 0.045 0.000 0.850 127 Q CB 0.099 28.883 28.738 0.076 0.000 0.901 127 Q HN 0.317 nan 8.270 nan 0.000 0.429 128 D N 0.366 120.801 120.400 0.058 0.000 2.123 128 D HA -0.132 4.502 4.640 -0.011 0.000 0.200 128 D C 1.883 178.179 176.300 -0.007 0.000 0.976 128 D CA 0.593 54.616 54.000 0.038 0.000 0.831 128 D CB -0.120 40.760 40.800 0.133 0.000 0.974 128 D HN 0.286 nan 8.370 nan 0.000 0.469 129 L N 1.133 122.364 121.223 0.013 0.000 2.046 129 L HA -0.164 4.170 4.340 -0.011 0.000 0.208 129 L C 2.185 179.056 176.870 0.002 0.000 1.077 129 L CA 1.257 56.090 54.840 -0.013 0.000 0.747 129 L CB -0.018 42.003 42.059 -0.064 0.000 0.896 129 L HN -0.045 nan 8.230 nan 0.000 0.432 130 E N -0.006 120.179 120.200 -0.025 0.000 2.106 130 E HA -0.195 4.148 4.350 -0.011 0.000 0.192 130 E C 2.089 178.645 176.600 -0.073 0.000 0.984 130 E CA 0.825 57.200 56.400 -0.042 0.000 0.806 130 E CB -0.087 29.593 29.700 -0.033 0.000 0.750 130 E HN 0.422 nan 8.360 nan 0.000 0.458 131 K N 0.406 120.732 120.400 -0.122 0.000 2.057 131 K HA -0.091 4.222 4.320 -0.011 0.000 0.206 131 K C 2.082 178.587 176.600 -0.159 0.000 1.050 131 K CA 0.471 56.625 56.287 -0.222 0.000 0.935 131 K CB -0.619 31.550 32.500 -0.553 0.000 0.715 131 K HN 0.144 nan 8.250 nan 0.000 0.439 132 F N 2.752 122.566 119.950 -0.226 0.000 2.095 132 F HA -0.224 4.299 4.527 -0.006 0.000 0.298 132 F C 2.005 177.729 175.800 -0.127 0.000 1.104 132 F CA 1.695 59.604 58.000 -0.150 0.000 1.232 132 F CB -0.038 38.891 39.000 -0.119 0.000 0.987 132 F HN -0.098 nan 8.300 nan 0.000 0.475 133 K N 0.010 120.291 120.400 -0.198 0.000 2.097 133 K HA -0.220 4.093 4.320 -0.011 0.000 0.205 133 K C 2.213 178.652 176.600 -0.269 0.000 1.050 133 K CA 1.556 57.666 56.287 -0.295 0.000 0.938 133 K CB -0.385 32.043 32.500 -0.120 0.000 0.718 133 K HN 0.484 nan 8.250 nan 0.000 0.442 134 E N 0.973 121.059 120.200 -0.190 0.000 2.072 134 E HA -0.159 4.185 4.350 -0.011 0.000 0.191 134 E C 1.940 178.440 176.600 -0.166 0.000 0.985 134 E CA 1.046 57.356 56.400 -0.150 0.000 0.801 134 E CB 0.146 29.782 29.700 -0.107 0.000 0.750 134 E HN 0.004 nan 8.360 nan 0.000 0.452 135 V N 1.170 120.969 119.914 -0.193 0.000 2.332 135 V HA -0.262 3.852 4.120 -0.011 0.000 0.248 135 V C 2.456 178.414 176.094 -0.226 0.000 1.055 135 V CA 2.206 64.403 62.300 -0.172 0.000 1.038 135 V CB -0.840 30.901 31.823 -0.137 0.000 0.651 135 V HN 0.378 nan 8.190 nan 0.000 0.450 136 T N -0.643 113.677 114.554 -0.390 0.000 2.674 136 T HA -0.224 4.120 4.350 -0.011 0.000 0.265 136 T C 2.110 176.674 174.700 -0.225 0.000 1.039 136 T CA 1.548 63.418 62.100 -0.383 0.000 1.150 136 T CB -0.290 68.197 68.868 -0.636 0.000 0.864 136 T HN 0.300 nan 8.240 nan 0.000 0.427 137 R N 0.824 121.200 120.500 -0.207 0.000 2.103 137 R HA -0.130 4.204 4.340 -0.011 0.000 0.242 137 R C 2.314 178.552 176.300 -0.102 0.000 1.142 137 R CA 1.656 57.676 56.100 -0.133 0.000 0.960 137 R CB -0.205 30.023 30.300 -0.119 0.000 0.858 137 R HN 0.549 nan 8.270 nan 0.000 0.439 138 E N -0.304 119.835 120.200 -0.102 0.000 2.204 138 E HA -0.101 4.243 4.350 -0.011 0.000 0.194 138 E C 1.269 177.829 176.600 -0.067 0.000 0.989 138 E CA 0.590 56.945 56.400 -0.074 0.000 0.824 138 E CB -0.008 29.652 29.700 -0.067 0.000 0.756 138 E HN 0.319 nan 8.360 nan 0.000 0.477 139 N N -0.150 118.501 118.700 -0.081 0.000 2.449 139 N HA -0.023 4.710 4.740 -0.011 0.000 0.191 139 N C 0.708 176.179 175.510 -0.064 0.000 1.161 139 N CA 0.809 53.818 53.050 -0.068 0.000 0.863 139 N CB 1.030 39.471 38.487 -0.076 0.000 0.980 139 N HN 0.258 nan 8.380 nan 0.000 0.458 140 G N 1.143 109.904 108.800 -0.065 0.000 2.143 140 G HA2 -0.267 3.687 3.960 -0.011 0.000 0.249 140 G HA3 -0.267 3.687 3.960 -0.011 0.000 0.249 140 G C 0.053 174.919 174.900 -0.056 0.000 0.981 140 G CA -0.234 44.833 45.100 -0.054 0.000 0.665 140 G HN 0.313 nan 8.290 nan 0.000 0.528 141 I N 2.823 123.349 120.570 -0.073 0.000 2.325 141 I HA 0.314 4.477 4.170 -0.011 0.000 0.291 141 I C -1.475 174.602 176.117 -0.068 0.000 1.019 141 I CA -2.356 58.903 61.300 -0.068 0.000 1.302 141 I CB 1.382 39.331 38.000 -0.084 0.000 1.401 141 I HN -0.085 nan 8.210 nan 0.000 0.485 142 P HA 0.007 nan 4.420 nan 0.000 0.272 142 P C 0.425 177.706 177.300 -0.033 0.000 1.230 142 P CA -0.231 62.847 63.100 -0.037 0.000 0.788 142 P CB 0.917 32.604 31.700 -0.021 0.000 0.949 143 E N 1.872 122.054 120.200 -0.030 0.000 2.153 143 E HA -0.197 4.146 4.350 -0.011 0.000 0.194 143 E C 1.291 177.898 176.600 0.013 0.000 0.988 143 E CA 1.285 57.674 56.400 -0.019 0.000 0.811 143 E CB 0.003 29.692 29.700 -0.019 0.000 0.746 143 E HN 0.633 nan 8.360 nan 0.000 0.466 144 E N -0.363 119.844 120.200 0.012 0.000 2.516 144 E HA -0.079 4.265 4.350 -0.011 0.000 0.199 144 E C 0.793 177.415 176.600 0.036 0.000 1.069 144 E CA 0.379 56.796 56.400 0.027 0.000 0.876 144 E CB -0.435 29.277 29.700 0.019 0.000 0.843 144 E HN 0.247 nan 8.360 nan 0.000 0.530 145 N N 0.720 119.439 118.700 0.031 0.000 2.276 145 N HA 0.189 4.922 4.740 -0.011 0.000 0.212 145 N C -0.344 175.210 175.510 0.073 0.000 1.127 145 N CA -0.141 52.932 53.050 0.038 0.000 0.834 145 N CB 0.440 38.936 38.487 0.015 0.000 1.014 145 N HN 0.173 nan 8.380 nan 0.000 0.491 146 I N 1.635 122.266 120.570 0.102 0.000 2.331 146 I HA 0.183 4.346 4.170 -0.011 0.000 0.292 146 I C -0.142 176.095 176.117 0.201 0.000 0.998 146 I CA -0.574 60.843 61.300 0.194 0.000 1.267 146 I CB 1.585 39.722 38.000 0.228 0.000 1.386 146 I HN -0.284 nan 8.210 nan 0.000 0.476 147 V N 5.661 125.703 119.914 0.213 0.000 2.547 147 V HA 0.203 4.317 4.120 -0.011 0.000 0.299 147 V C 0.087 176.285 176.094 0.174 0.000 1.040 147 V CA -0.828 61.571 62.300 0.165 0.000 0.913 147 V CB 1.801 33.688 31.823 0.107 0.000 0.992 147 V HN 0.712 nan 8.190 nan 0.000 0.449 148 N N 3.496 122.253 118.700 0.094 0.000 2.415 148 N HA 0.236 4.969 4.740 -0.011 0.000 0.246 148 N C 0.675 176.086 175.510 -0.165 0.000 1.078 148 N CA -0.434 52.521 53.050 -0.158 0.000 0.942 148 N CB 0.535 38.983 38.487 -0.064 0.000 1.140 148 N HN 0.591 nan 8.380 nan 0.000 0.501 149 I N 3.836 124.263 120.570 -0.238 0.000 2.585 149 I HA -0.098 4.066 4.170 -0.011 0.000 0.254 149 I C 1.770 177.869 176.117 -0.030 0.000 1.129 149 I CA 0.428 61.723 61.300 -0.008 0.000 1.455 149 I CB -0.505 37.525 38.000 0.051 0.000 1.111 149 I HN 0.648 nan 8.210 nan 0.000 0.433 150 I N 1.396 121.854 120.570 -0.185 0.000 2.113 150 I HA -0.363 3.800 4.170 -0.011 0.000 0.242 150 I C 2.387 178.427 176.117 -0.129 0.000 1.057 150 I CA 1.800 63.004 61.300 -0.160 0.000 1.314 150 I CB -0.571 37.308 38.000 -0.203 0.000 1.022 150 I HN 0.244 nan 8.210 nan 0.000 0.408 151 E N 0.093 120.222 120.200 -0.119 0.000 2.209 151 E HA -0.211 4.132 4.350 -0.011 0.000 0.196 151 E C 2.216 178.776 176.600 -0.067 0.000 0.993 151 E CA 0.997 57.350 56.400 -0.078 0.000 0.819 151 E CB -0.044 29.625 29.700 -0.051 0.000 0.745 151 E HN 0.469 nan 8.360 nan 0.000 0.477 152 R N 0.232 120.708 120.500 -0.041 0.000 2.290 152 R HA 0.020 4.354 4.340 -0.011 0.000 0.197 152 R C 0.221 176.373 176.300 -0.247 0.000 0.913 152 R CA 0.030 56.123 56.100 -0.012 0.000 1.040 152 R CB 0.402 30.810 30.300 0.180 0.000 0.992 152 R HN -0.061 nan 8.270 nan 0.000 0.500 153 D N 1.842 121.989 120.400 -0.421 0.000 2.453 153 D HA -0.024 4.610 4.640 -0.011 0.000 0.223 153 D C -0.498 175.465 176.300 -0.561 0.000 1.183 153 D CA -0.234 53.198 54.000 -0.946 0.000 0.933 153 D CB 0.649 41.051 40.800 -0.662 0.000 1.038 153 D HN 0.136 nan 8.370 nan 0.000 0.513 154 D N 1.843 121.924 120.400 -0.533 0.000 2.559 154 D HA 0.066 4.699 4.640 -0.011 0.000 0.234 154 D C 0.053 176.130 176.300 -0.372 0.000 1.226 154 D CA -0.456 53.337 54.000 -0.345 0.000 0.830 154 D CB -1.016 39.652 40.800 -0.219 0.000 1.028 154 D HN 0.079 nan 8.370 nan 0.000 0.492 155 c N 1.079 119.362 118.600 -0.528 0.000 2.500 155 c HA 0.496 5.059 4.570 -0.011 0.000 0.367 155 c C -1.852 171.872 174.090 -0.609 0.000 1.283 155 c CA -1.085 54.886 56.329 -0.597 0.000 2.456 155 c CB 0.630 42.692 42.510 -0.747 0.000 2.457 155 c HN 0.281 nan 8.230 nan 0.000 0.632 156 P HA 0.257 nan 4.420 nan 0.000 0.268 156 P C -0.336 176.775 177.300 -0.316 0.000 1.208 156 P CA 0.186 63.041 63.100 -0.409 0.000 0.777 156 P CB 0.272 31.814 31.700 -0.263 0.000 0.875 157 A N 0.000 122.741 122.820 -0.132 0.000 2.254 157 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 157 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 157 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486