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 1dzp_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 0.000 177.597 177.300 0.494 0.000 1.155 9 P CA 0.000 63.271 63.100 0.285 0.000 0.800 9 P CB 0.000 31.788 31.700 0.147 0.000 0.726 10 F N 0.865 120.822 119.950 0.012 0.000 2.397 10 F HA 0.542 5.062 4.527 -0.011 0.000 0.331 10 F C 1.007 176.836 175.800 0.048 0.000 1.090 10 F CA -0.717 57.300 58.000 0.028 0.000 1.065 10 F CB 1.792 40.797 39.000 0.009 0.000 1.184 10 F HN 0.283 nan 8.300 nan 0.000 0.499 11 E N 2.095 122.394 120.200 0.164 0.000 2.114 11 E HA 0.373 4.717 4.350 -0.011 0.000 0.266 11 E C -0.294 176.469 176.600 0.271 0.000 0.896 11 E CA -0.221 56.283 56.400 0.173 0.000 0.750 11 E CB 0.763 30.527 29.700 0.106 0.000 1.121 11 E HN 0.425 nan 8.360 nan 0.000 0.413 12 L N 2.246 123.654 121.223 0.308 0.000 2.418 12 L HA 0.224 4.558 4.340 -0.011 0.000 0.218 12 L C 0.371 177.707 176.870 0.777 0.000 1.125 12 L CA 0.705 55.816 54.840 0.453 0.000 0.835 12 L CB -0.285 41.813 42.059 0.066 0.000 0.953 12 L HN 0.340 nan 8.230 nan 0.000 0.454 13 S N -0.599 115.448 115.700 0.579 0.000 2.562 13 S HA 0.697 5.160 4.470 -0.011 0.000 0.275 13 S C 0.506 175.274 174.600 0.281 0.000 1.281 13 S CA 0.091 58.582 58.200 0.485 0.000 1.045 13 S CB 1.315 64.711 63.200 0.327 0.000 0.962 13 S HN 0.479 nan 8.310 nan 0.000 0.503 14 G N 2.010 110.920 108.800 0.184 0.000 2.332 14 G HA2 0.088 4.041 3.960 -0.011 0.000 0.265 14 G HA3 0.088 4.041 3.960 -0.011 0.000 0.265 14 G C -1.301 173.470 174.900 -0.215 0.000 1.329 14 G CA -1.011 44.043 45.100 -0.077 0.000 0.949 14 G HN 0.709 nan 8.290 nan 0.000 0.476 15 K N -0.459 119.726 120.400 -0.360 0.000 2.322 15 K HA 0.477 4.791 4.320 -0.011 0.000 0.283 15 K C -1.336 174.940 176.600 -0.540 0.000 1.042 15 K CA -0.367 55.749 56.287 -0.285 0.000 0.958 15 K CB 0.524 32.895 32.500 -0.215 0.000 0.984 15 K HN 0.476 nan 8.250 nan 0.000 0.473 16 W N 5.046 126.373 121.300 0.045 0.000 3.211 16 W HA 0.365 5.020 4.660 -0.009 0.000 0.335 16 W C -1.057 175.494 176.519 0.053 0.000 1.113 16 W CA -0.934 56.440 57.345 0.048 0.000 1.235 16 W CB 1.365 30.855 29.460 0.050 0.000 1.365 16 W HN 0.237 nan 8.180 nan 0.000 0.476 17 I N 2.584 123.335 120.570 0.302 0.000 2.474 17 I HA 0.336 4.500 4.170 -0.011 0.000 0.294 17 I C 0.422 176.640 176.117 0.169 0.000 1.005 17 I CA -0.958 60.459 61.300 0.196 0.000 1.113 17 I CB 1.545 39.617 38.000 0.120 0.000 1.289 17 I HN 0.274 nan 8.210 nan 0.000 0.436 18 T N 4.624 119.262 114.554 0.139 0.000 2.884 18 T HA 0.235 4.579 4.350 -0.011 0.000 0.298 18 T C 1.144 175.854 174.700 0.016 0.000 0.998 18 T CA -0.226 61.915 62.100 0.069 0.000 1.124 18 T CB 0.839 69.741 68.868 0.057 0.000 0.931 18 T HN 0.707 nan 8.240 nan 0.000 0.531 19 S N 1.361 117.029 115.700 -0.053 0.000 2.566 19 S HA 0.234 4.698 4.470 -0.011 0.000 0.234 19 S C -0.325 173.987 174.600 -0.480 0.000 1.075 19 S CA 0.003 58.088 58.200 -0.192 0.000 0.926 19 S CB 0.141 63.306 63.200 -0.058 0.000 0.811 19 S HN 0.688 nan 8.310 nan 0.000 0.518 20 Y N 0.046 120.188 120.300 -0.263 0.000 2.534 20 Y HA 0.662 5.206 4.550 -0.010 0.000 0.345 20 Y C -0.807 174.921 175.900 -0.287 0.000 1.031 20 Y CA -1.039 56.875 58.100 -0.310 0.000 1.022 20 Y CB 1.420 39.532 38.460 -0.581 0.000 1.292 20 Y HN -0.001 nan 8.280 nan 0.000 0.459 21 I N 1.412 122.068 120.570 0.143 0.000 2.647 21 I HA 0.700 4.863 4.170 -0.011 0.000 0.295 21 I C -0.129 176.189 176.117 0.335 0.000 1.078 21 I CA -0.779 60.650 61.300 0.213 0.000 1.048 21 I CB 2.455 40.508 38.000 0.088 0.000 1.239 21 I HN 0.774 nan 8.210 nan 0.000 0.421 22 G N 2.298 111.304 108.800 0.343 0.000 2.448 22 G HA2 0.650 4.604 3.960 -0.011 0.000 0.324 22 G HA3 0.650 4.604 3.960 -0.011 0.000 0.324 22 G C -1.464 173.472 174.900 0.060 0.000 1.203 22 G CA -0.428 44.773 45.100 0.169 0.000 0.954 22 G HN 0.468 nan 8.290 nan 0.000 0.480 23 S N -0.812 114.901 115.700 0.023 0.000 2.536 23 S HA 0.457 4.920 4.470 -0.011 0.000 0.271 23 S C 1.180 175.765 174.600 -0.024 0.000 1.134 23 S CA 0.177 58.367 58.200 -0.016 0.000 0.897 23 S CB 1.596 64.792 63.200 -0.008 0.000 1.094 23 S HN 1.205 nan 8.310 nan 0.000 0.473 24 S N 1.946 117.620 115.700 -0.043 0.000 2.481 24 S HA 0.068 4.532 4.470 -0.011 0.000 0.231 24 S C 0.233 174.817 174.600 -0.027 0.000 0.996 24 S CA 0.577 58.755 58.200 -0.037 0.000 0.942 24 S CB -0.189 62.985 63.200 -0.045 0.000 0.768 24 S HN 0.677 nan 8.310 nan 0.000 0.520 25 D N 0.356 120.740 120.400 -0.027 0.000 2.469 25 D HA 0.355 4.989 4.640 -0.011 0.000 0.251 25 D C 0.701 177.003 176.300 0.003 0.000 1.173 25 D CA -0.497 53.495 54.000 -0.013 0.000 0.882 25 D CB 1.125 41.914 40.800 -0.018 0.000 1.129 25 D HN 0.111 nan 8.370 nan 0.000 0.549 26 L N 2.406 123.636 121.223 0.011 0.000 2.265 26 L HA -0.063 4.270 4.340 -0.011 0.000 0.215 26 L C 2.191 179.079 176.870 0.031 0.000 1.117 26 L CA 0.675 55.529 54.840 0.023 0.000 0.782 26 L CB -0.042 42.030 42.059 0.022 0.000 0.914 26 L HN 0.487 nan 8.230 nan 0.000 0.441 27 E N 0.823 121.039 120.200 0.027 0.000 2.265 27 E HA -0.202 4.141 4.350 -0.011 0.000 0.196 27 E C 1.567 178.198 176.600 0.051 0.000 0.996 27 E CA 0.968 57.388 56.400 0.033 0.000 0.832 27 E CB 0.250 29.966 29.700 0.026 0.000 0.756 27 E HN 0.340 nan 8.360 nan 0.000 0.491 28 K N 0.263 120.702 120.400 0.066 0.000 2.426 28 K HA 0.051 4.365 4.320 -0.011 0.000 0.193 28 K C 1.815 178.502 176.600 0.146 0.000 1.028 28 K CA 0.380 56.746 56.287 0.132 0.000 1.047 28 K CB 0.369 32.952 32.500 0.138 0.000 0.821 28 K HN 0.382 nan 8.250 nan 0.000 0.513 29 I N -4.362 116.260 120.570 0.086 0.000 4.225 29 I HA 0.309 4.472 4.170 -0.011 0.000 0.327 29 I C 0.858 177.004 176.117 0.047 0.000 1.422 29 I CA -0.599 60.743 61.300 0.071 0.000 1.150 29 I CB 0.671 38.710 38.000 0.066 0.000 1.192 29 I HN -0.200 nan 8.210 nan 0.000 0.440 30 G N 1.065 109.892 108.800 0.046 0.000 2.666 30 G HA2 0.285 4.239 3.960 -0.011 0.000 0.207 30 G HA3 0.285 4.239 3.960 -0.011 0.000 0.207 30 G C -0.605 174.322 174.900 0.045 0.000 1.481 30 G CA -0.357 44.770 45.100 0.045 0.000 1.071 30 G HN 0.236 nan 8.290 nan 0.000 0.572 31 E N 0.303 120.535 120.200 0.053 0.000 2.493 31 E HA 0.107 4.451 4.350 -0.011 0.000 0.255 31 E C 0.336 176.970 176.600 0.056 0.000 0.999 31 E CA 0.559 56.997 56.400 0.063 0.000 0.934 31 E CB -0.077 29.657 29.700 0.058 0.000 0.940 31 E HN 0.487 nan 8.360 nan 0.000 0.473 32 N N 0.245 118.986 118.700 0.068 0.000 2.714 32 N HA -0.284 4.449 4.740 -0.011 0.000 0.250 32 N C -0.673 174.855 175.510 0.031 0.000 1.117 32 N CA 0.549 53.636 53.050 0.061 0.000 0.719 32 N CB -0.800 37.725 38.487 0.063 0.000 1.081 32 N HN 0.514 nan 8.380 nan 0.000 0.557 33 A N 0.227 123.056 122.820 0.014 0.000 2.257 33 A HA 0.579 4.893 4.320 -0.011 0.000 0.289 33 A C -1.015 176.541 177.584 -0.047 0.000 1.095 33 A CA -1.086 50.954 52.037 0.004 0.000 0.836 33 A CB 0.539 19.559 19.000 0.033 0.000 1.111 33 A HN -0.019 nan 8.150 nan 0.000 0.497 34 P HA -0.058 nan 4.420 nan 0.000 0.221 34 P C 0.367 177.401 177.300 -0.442 0.000 1.150 34 P CA 1.342 64.255 63.100 -0.311 0.000 0.800 34 P CB -0.002 31.391 31.700 -0.511 0.000 0.787 35 F N -0.699 119.230 119.950 -0.036 0.000 2.639 35 F HA 0.275 4.797 4.527 -0.008 0.000 0.300 35 F C 1.335 177.035 175.800 -0.166 0.000 1.109 35 F CA -0.307 57.641 58.000 -0.087 0.000 1.335 35 F CB -0.239 38.723 39.000 -0.064 0.000 1.014 35 F HN -0.138 nan 8.300 nan 0.000 0.537 36 Q N 2.052 121.782 119.800 -0.116 0.000 2.678 36 Q HA 0.301 4.634 4.340 -0.011 0.000 0.222 36 Q C -0.990 174.653 176.000 -0.595 0.000 1.281 36 Q CA -0.171 55.474 55.803 -0.263 0.000 0.994 36 Q CB 0.290 28.908 28.738 -0.200 0.000 1.452 36 Q HN 0.065 nan 8.270 nan 0.000 0.570 37 V N 4.568 124.173 119.914 -0.514 0.000 2.394 37 V HA 0.310 4.424 4.120 -0.011 0.000 0.282 37 V C -0.598 175.244 176.094 -0.421 0.000 1.031 37 V CA -0.504 61.464 62.300 -0.552 0.000 0.881 37 V CB 0.763 32.208 31.823 -0.630 0.000 0.982 37 V HN 0.518 nan 8.190 nan 0.000 0.451 38 F N 5.073 125.085 119.950 0.103 0.000 2.309 38 F HA 0.492 5.013 4.527 -0.010 0.000 0.366 38 F C 0.491 176.418 175.800 0.211 0.000 1.104 38 F CA -1.039 57.045 58.000 0.140 0.000 1.179 38 F CB 0.450 39.559 39.000 0.182 0.000 1.437 38 F HN 0.256 nan 8.300 nan 0.000 0.528 39 M N 2.925 122.673 119.600 0.247 0.000 2.245 39 M HA 0.188 4.662 4.480 -0.011 0.000 0.330 39 M C 1.181 177.651 176.300 0.284 0.000 1.098 39 M CA 0.484 55.927 55.300 0.238 0.000 1.172 39 M CB 0.885 33.567 32.600 0.137 0.000 1.467 39 M HN 0.542 nan 8.290 nan 0.000 0.454 40 R N 0.423 121.083 120.500 0.267 0.000 2.320 40 R HA 0.234 4.568 4.340 -0.011 0.000 0.193 40 R C 0.116 176.514 176.300 0.163 0.000 0.885 40 R CA 0.514 56.742 56.100 0.213 0.000 1.085 40 R CB 0.296 30.726 30.300 0.218 0.000 1.253 40 R HN 0.839 nan 8.270 nan 0.000 0.636 41 S N -0.269 115.531 115.700 0.167 0.000 2.565 41 S HA 0.643 5.107 4.470 -0.011 0.000 0.269 41 S C -0.827 173.873 174.600 0.167 0.000 1.153 41 S CA -0.871 57.424 58.200 0.158 0.000 0.835 41 S CB 1.899 65.144 63.200 0.073 0.000 1.122 41 S HN 0.043 nan 8.310 nan 0.000 0.462 42 I N 1.309 122.011 120.570 0.221 0.000 2.534 42 I HA 0.464 4.627 4.170 -0.011 0.000 0.288 42 I C -1.107 174.991 176.117 -0.031 0.000 1.077 42 I CA -0.540 60.776 61.300 0.027 0.000 1.051 42 I CB 2.183 40.136 38.000 -0.078 0.000 1.234 42 I HN 0.609 nan 8.210 nan 0.000 0.425 43 E N 6.071 126.194 120.200 -0.127 0.000 2.191 43 E HA 0.411 4.755 4.350 -0.011 0.000 0.263 43 E C -1.358 175.180 176.600 -0.104 0.000 0.881 43 E CA -0.570 55.802 56.400 -0.046 0.000 0.757 43 E CB 2.318 32.002 29.700 -0.026 0.000 1.147 43 E HN 0.270 nan 8.360 nan 0.000 0.414 44 F N 1.622 121.663 119.950 0.152 0.000 2.391 44 F HA 0.153 4.674 4.527 -0.011 0.000 0.359 44 F C 0.901 176.803 175.800 0.169 0.000 1.122 44 F CA -0.613 57.476 58.000 0.149 0.000 1.120 44 F CB 0.895 39.977 39.000 0.136 0.000 1.142 44 F HN 0.163 nan 8.300 nan 0.000 0.483 45 D N 3.482 124.097 120.400 0.358 0.000 2.485 45 D HA 0.113 4.747 4.640 -0.011 0.000 0.256 45 D C 0.579 177.030 176.300 0.252 0.000 1.141 45 D CA -0.163 53.999 54.000 0.270 0.000 0.942 45 D CB 0.234 41.210 40.800 0.293 0.000 1.003 45 D HN 0.440 nan 8.370 nan 0.000 0.507 46 D N 1.691 122.227 120.400 0.227 0.000 2.263 46 D HA -0.160 4.474 4.640 -0.011 0.000 0.208 46 D C 1.584 177.958 176.300 0.123 0.000 0.971 46 D CA 0.673 54.778 54.000 0.176 0.000 0.867 46 D CB 0.451 41.334 40.800 0.138 0.000 0.929 46 D HN 0.441 nan 8.370 nan 0.000 0.492 47 K N 0.654 121.123 120.400 0.114 0.000 2.062 47 K HA -0.089 4.224 4.320 -0.011 0.000 0.205 47 K C 1.279 177.932 176.600 0.088 0.000 1.051 47 K CA 0.941 57.280 56.287 0.086 0.000 0.941 47 K CB 0.361 32.906 32.500 0.075 0.000 0.719 47 K HN -0.125 nan 8.250 nan 0.000 0.440 48 E N 0.250 120.520 120.200 0.115 0.000 2.476 48 E HA 0.075 4.418 4.350 -0.011 0.000 0.196 48 E C -0.385 176.283 176.600 0.114 0.000 1.029 48 E CA 0.053 56.519 56.400 0.110 0.000 0.896 48 E CB 0.837 30.617 29.700 0.134 0.000 1.012 48 E HN 0.153 nan 8.360 nan 0.000 0.475 49 S N 0.866 116.643 115.700 0.128 0.000 3.706 49 S HA -0.189 4.275 4.470 -0.011 0.000 0.363 49 S C -0.016 174.684 174.600 0.167 0.000 0.999 49 S CA 1.094 59.369 58.200 0.125 0.000 1.143 49 S CB -0.987 62.248 63.200 0.059 0.000 0.902 49 S HN 0.270 nan 8.310 nan 0.000 0.476 50 K N -0.586 119.954 120.400 0.234 0.000 2.480 50 K HA 0.797 5.110 4.320 -0.011 0.000 0.258 50 K C -0.922 175.829 176.600 0.252 0.000 0.990 50 K CA -0.799 55.609 56.287 0.201 0.000 0.857 50 K CB 2.501 35.053 32.500 0.085 0.000 1.384 50 K HN 0.047 nan 8.250 nan 0.000 0.446 51 V N 2.066 122.032 119.914 0.086 0.000 2.709 51 V HA 0.508 4.622 4.120 -0.011 0.000 0.308 51 V C -1.953 174.079 176.094 -0.103 0.000 1.062 51 V CA -0.530 61.739 62.300 -0.052 0.000 0.901 51 V CB 1.281 32.870 31.823 -0.390 0.000 1.003 51 V HN 0.604 nan 8.190 nan 0.000 0.425 52 Y N 6.208 126.428 120.300 -0.134 0.000 2.328 52 Y HA 0.696 5.239 4.550 -0.011 0.000 0.337 52 Y C -0.052 175.791 175.900 -0.094 0.000 0.966 52 Y CA -0.761 57.295 58.100 -0.072 0.000 1.136 52 Y CB 1.718 40.150 38.460 -0.046 0.000 1.170 52 Y HN 0.466 nan 8.280 nan 0.000 0.470 53 L N 3.797 125.059 121.223 0.065 0.000 2.333 53 L HA 0.524 4.857 4.340 -0.011 0.000 0.280 53 L C -0.616 176.308 176.870 0.089 0.000 1.004 53 L CA -0.717 54.167 54.840 0.073 0.000 0.820 53 L CB 1.735 43.843 42.059 0.082 0.000 1.247 53 L HN 0.559 nan 8.230 nan 0.000 0.416 54 N N 3.111 121.871 118.700 0.100 0.000 2.296 54 N HA 0.777 5.510 4.740 -0.011 0.000 0.294 54 N C -1.269 174.304 175.510 0.106 0.000 1.033 54 N CA -0.407 52.631 53.050 -0.020 0.000 0.839 54 N CB 1.468 39.938 38.487 -0.028 0.000 1.395 54 N HN 0.419 nan 8.380 nan 0.000 0.479 55 F N 0.375 120.273 119.950 -0.086 0.000 2.773 55 F HA 0.624 5.146 4.527 -0.009 0.000 0.314 55 F C -1.867 173.895 175.800 -0.062 0.000 1.160 55 F CA -1.280 56.709 58.000 -0.018 0.000 0.920 55 F CB 0.815 39.781 39.000 -0.058 0.000 1.323 55 F HN 0.153 nan 8.300 nan 0.000 0.457 56 F N 0.995 121.224 119.950 0.465 0.000 2.507 56 F HA 0.776 5.296 4.527 -0.011 0.000 0.327 56 F C 0.337 176.452 175.800 0.525 0.000 1.068 56 F CA -0.627 57.641 58.000 0.446 0.000 0.965 56 F CB 2.128 41.365 39.000 0.396 0.000 1.192 56 F HN 0.769 nan 8.300 nan 0.000 0.476 57 S N 1.249 117.358 115.700 0.680 0.000 2.607 57 S HA 0.630 5.093 4.470 -0.011 0.000 0.273 57 S C -1.606 173.255 174.600 0.435 0.000 1.148 57 S CA -0.911 57.522 58.200 0.388 0.000 0.833 57 S CB 1.504 64.877 63.200 0.289 0.000 1.130 57 S HN 0.573 nan 8.310 nan 0.000 0.470 58 K N 1.438 122.015 120.400 0.295 0.000 2.221 58 K HA 0.547 4.860 4.320 -0.011 0.000 0.258 58 K C -1.106 175.602 176.600 0.180 0.000 0.944 58 K CA -0.648 55.797 56.287 0.264 0.000 0.823 58 K CB 1.731 34.390 32.500 0.265 0.000 1.113 58 K HN 0.577 nan 8.250 nan 0.000 0.431 59 E N 2.145 122.441 120.200 0.160 0.000 2.241 59 E HA 0.198 4.542 4.350 -0.011 0.000 0.263 59 E C -0.837 175.817 176.600 0.090 0.000 0.882 59 E CA -0.656 55.813 56.400 0.114 0.000 0.769 59 E CB 1.264 31.031 29.700 0.112 0.000 1.185 59 E HN 0.560 nan 8.360 nan 0.000 0.415 60 N N 1.797 120.539 118.700 0.070 0.000 2.818 60 N HA -0.193 4.541 4.740 -0.011 0.000 0.250 60 N C 0.704 176.250 175.510 0.060 0.000 1.108 60 N CA 1.147 54.230 53.050 0.056 0.000 0.745 60 N CB -1.293 37.222 38.487 0.047 0.000 1.104 60 N HN 1.012 nan 8.380 nan 0.000 0.557 61 G N -0.509 108.336 108.800 0.075 0.000 2.186 61 G HA2 -0.329 3.625 3.960 -0.011 0.000 0.266 61 G HA3 -0.329 3.625 3.960 -0.011 0.000 0.266 61 G C 0.128 175.075 174.900 0.079 0.000 0.982 61 G CA 0.880 46.026 45.100 0.077 0.000 0.670 61 G HN 0.561 nan 8.290 nan 0.000 0.533 62 I N 0.343 120.966 120.570 0.090 0.000 2.441 62 I HA 0.321 4.485 4.170 -0.011 0.000 0.295 62 I C 0.953 177.151 176.117 0.134 0.000 0.994 62 I CA -1.194 60.157 61.300 0.084 0.000 1.144 62 I CB 1.731 39.768 38.000 0.062 0.000 1.314 62 I HN 0.054 nan 8.210 nan 0.000 0.445 63 c N 4.681 123.360 118.600 0.132 0.000 2.653 63 c HA 0.179 4.742 4.570 -0.011 0.000 0.421 63 c C 0.412 174.675 174.090 0.288 0.000 1.334 63 c CA -0.283 56.189 56.329 0.239 0.000 1.885 63 c CB -1.105 41.463 42.510 0.097 0.000 2.645 63 c HN 0.668 nan 8.230 nan 0.000 0.601 64 E N 0.930 121.352 120.200 0.370 0.000 2.266 64 E HA 0.419 4.763 4.350 -0.011 0.000 0.268 64 E C -0.929 175.693 176.600 0.036 0.000 0.879 64 E CA -0.478 56.016 56.400 0.156 0.000 0.762 64 E CB 2.121 31.865 29.700 0.074 0.000 1.199 64 E HN 0.718 nan 8.360 nan 0.000 0.422 65 E N 2.338 122.303 120.200 -0.391 0.000 2.179 65 E HA 0.444 4.788 4.350 -0.011 0.000 0.275 65 E C -1.486 174.595 176.600 -0.865 0.000 0.945 65 E CA -0.548 55.398 56.400 -0.756 0.000 0.792 65 E CB 0.842 30.035 29.700 -0.846 0.000 1.125 65 E HN 0.240 nan 8.360 nan 0.000 0.397 66 F N 1.310 120.808 119.950 -0.754 0.000 2.551 66 F HA 0.426 4.947 4.527 -0.009 0.000 0.316 66 F C -0.191 175.173 175.800 -0.726 0.000 1.089 66 F CA -0.749 56.797 58.000 -0.757 0.000 0.915 66 F CB 2.488 40.783 39.000 -1.174 0.000 1.186 66 F HN 0.214 nan 8.300 nan 0.000 0.456 67 S N 3.769 119.312 115.700 -0.261 0.000 2.733 67 S HA 0.698 5.162 4.470 -0.011 0.000 0.307 67 S C -0.756 173.804 174.600 -0.066 0.000 1.127 67 S CA -0.583 57.522 58.200 -0.160 0.000 1.097 67 S CB 0.523 63.666 63.200 -0.094 0.000 1.003 67 S HN 0.395 nan 8.310 nan 0.000 0.477 68 L N 3.235 124.436 121.223 -0.037 0.000 2.322 68 L HA 0.703 5.037 4.340 -0.011 0.000 0.269 68 L C -0.739 176.094 176.870 -0.061 0.000 1.012 68 L CA -1.034 53.807 54.840 0.002 0.000 0.815 68 L CB 1.455 43.558 42.059 0.073 0.000 1.295 68 L HN 0.475 nan 8.230 nan 0.000 0.438 69 I N 0.647 121.157 120.570 -0.099 0.000 2.447 69 I HA 0.489 4.653 4.170 -0.011 0.000 0.287 69 I C 0.220 176.281 176.117 -0.093 0.000 1.023 69 I CA -0.232 60.914 61.300 -0.257 0.000 1.083 69 I CB 1.938 39.700 38.000 -0.398 0.000 1.245 69 I HN 0.640 nan 8.210 nan 0.000 0.434 70 G N 3.029 111.805 108.800 -0.041 0.000 2.509 70 G HA2 0.716 4.669 3.960 -0.011 0.000 0.328 70 G HA3 0.716 4.669 3.960 -0.011 0.000 0.328 70 G C -0.632 174.330 174.900 0.102 0.000 1.194 70 G CA -0.457 44.698 45.100 0.092 0.000 0.967 70 G HN 0.493 nan 8.290 nan 0.000 0.488 71 T N -1.697 112.933 114.554 0.127 0.000 2.807 71 T HA 0.508 4.852 4.350 -0.011 0.000 0.279 71 T C -0.174 174.569 174.700 0.073 0.000 0.993 71 T CA -0.845 61.313 62.100 0.098 0.000 0.970 71 T CB 1.993 70.883 68.868 0.037 0.000 0.950 71 T HN 0.498 nan 8.240 nan 0.000 0.441 72 K N 2.594 123.017 120.400 0.038 0.000 2.416 72 K HA 0.146 4.460 4.320 -0.011 0.000 0.283 72 K C 0.057 176.506 176.600 -0.250 0.000 1.037 72 K CA -0.134 55.984 56.287 -0.281 0.000 0.995 72 K CB 0.356 32.748 32.500 -0.180 0.000 0.938 72 K HN 0.552 nan 8.250 nan 0.000 0.475 73 Q N 1.765 121.352 119.800 -0.354 0.000 2.852 73 Q HA 0.243 4.576 4.340 -0.011 0.000 0.262 73 Q C -0.603 175.271 176.000 -0.210 0.000 1.051 73 Q CA -0.763 54.912 55.803 -0.214 0.000 0.894 73 Q CB 0.505 29.143 28.738 -0.167 0.000 1.381 73 Q HN 0.574 nan 8.270 nan 0.000 0.501 74 E N 0.201 120.317 120.200 -0.140 0.000 2.413 74 E HA 0.223 4.566 4.350 -0.011 0.000 0.263 74 E C 0.237 176.760 176.600 -0.129 0.000 1.015 74 E CA 0.996 57.327 56.400 -0.115 0.000 0.916 74 E CB 0.298 29.951 29.700 -0.078 0.000 0.947 74 E HN 0.731 nan 8.360 nan 0.000 0.440 75 G N 4.213 112.946 108.800 -0.112 0.000 2.221 75 G HA2 -0.341 3.612 3.960 -0.011 0.000 0.265 75 G HA3 -0.341 3.612 3.960 -0.011 0.000 0.265 75 G C 0.273 175.099 174.900 -0.123 0.000 1.041 75 G CA 0.444 45.484 45.100 -0.100 0.000 0.807 75 G HN 0.661 nan 8.290 nan 0.000 0.502 76 N N -1.295 117.298 118.700 -0.178 0.000 2.747 76 N HA -0.178 4.556 4.740 -0.011 0.000 0.249 76 N C 0.668 176.022 175.510 -0.260 0.000 1.107 76 N CA 2.212 55.136 53.050 -0.209 0.000 0.707 76 N CB -1.680 36.752 38.487 -0.091 0.000 1.054 76 N HN 1.667 nan 8.380 nan 0.000 0.555 77 T N -2.986 111.352 114.554 -0.359 0.000 2.945 77 T HA 0.719 5.062 4.350 -0.011 0.000 0.286 77 T C -0.319 174.005 174.700 -0.627 0.000 1.025 77 T CA -0.533 61.371 62.100 -0.327 0.000 1.039 77 T CB 1.824 70.582 68.868 -0.183 0.000 1.068 77 T HN 0.101 nan 8.240 nan 0.000 0.497 78 Y N -0.324 119.668 120.300 -0.514 0.000 2.462 78 Y HA 0.532 5.075 4.550 -0.011 0.000 0.346 78 Y C -0.492 175.182 175.900 -0.378 0.000 0.976 78 Y CA -1.172 56.608 58.100 -0.533 0.000 1.044 78 Y CB 1.846 39.762 38.460 -0.907 0.000 1.230 78 Y HN 0.639 nan 8.280 nan 0.000 0.455 79 D N 1.633 122.025 120.400 -0.014 0.000 2.168 79 D HA 0.564 5.197 4.640 -0.011 0.000 0.246 79 D C -1.243 175.149 176.300 0.152 0.000 1.050 79 D CA -0.203 53.837 54.000 0.066 0.000 0.857 79 D CB 2.183 43.004 40.800 0.036 0.000 1.169 79 D HN 0.306 nan 8.370 nan 0.000 0.453 80 V N 2.670 122.712 119.914 0.214 0.000 2.891 80 V HA 0.309 4.422 4.120 -0.011 0.000 0.304 80 V C -1.525 174.696 176.094 0.212 0.000 1.171 80 V CA -0.819 61.616 62.300 0.225 0.000 0.943 80 V CB 2.213 34.221 31.823 0.308 0.000 1.037 80 V HN 0.411 nan 8.190 nan 0.000 0.427 81 N N 4.889 123.694 118.700 0.175 0.000 2.422 81 N HA 0.479 5.213 4.740 -0.011 0.000 0.264 81 N C -1.375 174.285 175.510 0.250 0.000 1.063 81 N CA 0.087 53.241 53.050 0.173 0.000 0.959 81 N CB 1.089 39.645 38.487 0.116 0.000 1.087 81 N HN 0.757 nan 8.380 nan 0.000 0.483 82 Y N 0.952 121.301 120.300 0.081 0.000 2.246 82 Y HA 0.350 4.893 4.550 -0.012 0.000 0.315 82 Y C -0.422 175.481 175.900 0.005 0.000 1.251 82 Y CA -0.724 57.389 58.100 0.020 0.000 1.212 82 Y CB 0.268 38.725 38.460 -0.005 0.000 1.277 82 Y HN 0.709 nan 8.280 nan 0.000 0.398 83 A N 3.358 125.853 122.820 -0.541 0.000 2.745 83 A HA 0.207 4.521 4.320 -0.011 0.000 0.296 83 A C 1.533 179.084 177.584 -0.055 0.000 1.500 83 A CA 2.015 53.811 52.037 -0.401 0.000 0.766 83 A CB -2.061 16.513 19.000 -0.711 0.000 1.030 83 A HN 2.790 nan 8.150 nan 0.000 0.489 84 G N -1.108 107.689 108.800 -0.006 0.000 2.428 84 G HA2 0.135 4.089 3.960 -0.011 0.000 0.202 84 G HA3 0.135 4.089 3.960 -0.011 0.000 0.202 84 G C -0.732 174.228 174.900 0.099 0.000 1.247 84 G CA -0.166 44.966 45.100 0.054 0.000 1.020 84 G HN 1.193 nan 8.290 nan 0.000 0.529 85 N N 1.619 120.378 118.700 0.098 0.000 2.361 85 N HA 0.525 5.259 4.740 -0.011 0.000 0.302 85 N C -0.871 174.718 175.510 0.132 0.000 1.074 85 N CA -0.563 52.553 53.050 0.109 0.000 0.850 85 N CB 1.332 39.862 38.487 0.071 0.000 1.228 85 N HN 0.587 nan 8.380 nan 0.000 0.491 86 N N 1.280 120.082 118.700 0.169 0.000 2.238 86 N HA 0.332 5.066 4.740 -0.011 0.000 0.302 86 N C -0.989 174.638 175.510 0.195 0.000 1.072 86 N CA -0.422 52.745 53.050 0.195 0.000 0.792 86 N CB 2.578 41.239 38.487 0.290 0.000 1.425 86 N HN 0.262 nan 8.380 nan 0.000 0.478 87 K N 1.869 122.369 120.400 0.168 0.000 2.535 87 K HA 0.396 4.709 4.320 -0.011 0.000 0.253 87 K C -1.085 175.633 176.600 0.197 0.000 0.953 87 K CA -0.539 55.819 56.287 0.118 0.000 0.863 87 K CB 1.400 33.928 32.500 0.046 0.000 1.111 87 K HN 0.503 nan 8.250 nan 0.000 0.431 88 F N -0.320 119.695 119.950 0.109 0.000 2.631 88 F HA 0.815 5.335 4.527 -0.012 0.000 0.328 88 F C -1.070 174.830 175.800 0.166 0.000 1.067 88 F CA -1.381 56.682 58.000 0.105 0.000 0.969 88 F CB 1.216 40.269 39.000 0.090 0.000 1.332 88 F HN 0.129 nan 8.300 nan 0.000 0.490 89 V N 1.635 121.748 119.914 0.331 0.000 2.888 89 V HA 0.563 4.677 4.120 -0.011 0.000 0.309 89 V C -1.480 174.795 176.094 0.303 0.000 1.114 89 V CA -0.855 61.586 62.300 0.234 0.000 0.940 89 V CB 2.318 34.204 31.823 0.106 0.000 1.021 89 V HN 0.839 nan 8.190 nan 0.000 0.426 90 V N 6.578 126.655 119.914 0.272 0.000 2.352 90 V HA 0.185 4.299 4.120 -0.011 0.000 0.253 90 V C 1.388 177.557 176.094 0.126 0.000 1.083 90 V CA 0.653 63.068 62.300 0.191 0.000 0.993 90 V CB 0.282 32.183 31.823 0.129 0.000 1.111 90 V HN 1.042 nan 8.190 nan 0.000 0.490 91 S N 3.370 119.154 115.700 0.140 0.000 2.402 91 S HA -0.035 4.429 4.470 -0.011 0.000 0.229 91 S C 0.241 174.952 174.600 0.184 0.000 1.021 91 S CA 1.117 59.395 58.200 0.130 0.000 0.974 91 S CB -0.057 63.213 63.200 0.117 0.000 0.800 91 S HN 0.763 nan 8.310 nan 0.000 0.484 92 Y N -0.008 120.313 120.300 0.035 0.000 2.504 92 Y HA 0.600 5.144 4.550 -0.009 0.000 0.344 92 Y C -1.456 174.474 175.900 0.050 0.000 1.023 92 Y CA -1.183 56.941 58.100 0.041 0.000 1.020 92 Y CB 1.112 39.606 38.460 0.056 0.000 1.282 92 Y HN -0.034 nan 8.280 nan 0.000 0.454 93 A N 3.670 126.257 122.820 -0.389 0.000 2.427 93 A HA 0.751 5.065 4.320 -0.011 0.000 0.298 93 A C -1.161 176.297 177.584 -0.210 0.000 1.036 93 A CA -0.021 51.898 52.037 -0.195 0.000 0.701 93 A CB 1.097 20.133 19.000 0.060 0.000 1.250 93 A HN 1.120 nan 8.150 nan 0.000 0.412 94 S N 0.681 116.338 115.700 -0.070 0.000 2.810 94 S HA 0.537 5.001 4.470 -0.011 0.000 0.315 94 S C 0.674 175.219 174.600 -0.092 0.000 1.138 94 S CA 0.197 58.436 58.200 0.065 0.000 0.889 94 S CB 1.203 64.438 63.200 0.059 0.000 1.236 94 S HN 0.986 nan 8.310 nan 0.000 0.548 95 E N -0.243 119.815 120.200 -0.237 0.000 2.418 95 E HA -0.054 4.290 4.350 -0.011 0.000 0.197 95 E C 1.073 177.649 176.600 -0.040 0.000 1.026 95 E CA 1.425 57.640 56.400 -0.309 0.000 0.862 95 E CB -0.462 29.047 29.700 -0.319 0.000 0.799 95 E HN 0.768 nan 8.360 nan 0.000 0.518 96 T N -2.903 111.700 114.554 0.082 0.000 3.010 96 T HA 0.620 4.964 4.350 -0.011 0.000 0.257 96 T C 0.345 175.246 174.700 0.334 0.000 1.020 96 T CA -0.092 62.103 62.100 0.158 0.000 0.938 96 T CB 0.953 69.892 68.868 0.119 0.000 1.049 96 T HN 0.274 nan 8.240 nan 0.000 0.522 97 A N 0.780 123.828 122.820 0.380 0.000 2.610 97 A HA 0.766 5.079 4.320 -0.011 0.000 0.291 97 A C -1.942 175.705 177.584 0.105 0.000 1.086 97 A CA -0.975 51.282 52.037 0.366 0.000 0.677 97 A CB 1.034 20.235 19.000 0.334 0.000 1.278 97 A HN 0.312 nan 8.150 nan 0.000 0.414 98 L N 0.872 122.000 121.223 -0.157 0.000 2.362 98 L HA 0.630 4.964 4.340 -0.011 0.000 0.271 98 L C -1.052 175.833 176.870 0.025 0.000 1.002 98 L CA -0.471 54.236 54.840 -0.221 0.000 0.818 98 L CB 1.967 43.635 42.059 -0.652 0.000 1.298 98 L HN 0.609 nan 8.230 nan 0.000 0.420 99 I N 3.656 124.324 120.570 0.162 0.000 2.389 99 I HA 0.439 4.602 4.170 -0.011 0.000 0.288 99 I C -0.486 175.712 176.117 0.134 0.000 0.999 99 I CA -0.311 61.096 61.300 0.178 0.000 1.129 99 I CB 2.063 40.194 38.000 0.218 0.000 1.288 99 I HN 0.405 nan 8.210 nan 0.000 0.444 100 I N 4.730 125.361 120.570 0.102 0.000 2.441 100 I HA 0.352 4.516 4.170 -0.011 0.000 0.295 100 I C -0.206 175.976 176.117 0.108 0.000 0.994 100 I CA -0.293 61.068 61.300 0.102 0.000 1.144 100 I CB 2.032 40.038 38.000 0.009 0.000 1.314 100 I HN 0.476 nan 8.210 nan 0.000 0.445 101 S N 5.779 121.559 115.700 0.134 0.000 2.454 101 S HA 0.400 4.863 4.470 -0.011 0.000 0.306 101 S C -0.638 174.037 174.600 0.124 0.000 1.100 101 S CA -0.763 57.492 58.200 0.092 0.000 1.087 101 S CB 1.266 64.507 63.200 0.068 0.000 1.019 101 S HN 0.641 nan 8.310 nan 0.000 0.480 102 N N 2.809 121.545 118.700 0.060 0.000 2.225 102 N HA 0.508 5.242 4.740 -0.011 0.000 0.298 102 N C -1.620 173.881 175.510 -0.015 0.000 1.076 102 N CA -0.454 52.637 53.050 0.069 0.000 0.792 102 N CB 1.184 39.665 38.487 -0.010 0.000 1.498 102 N HN 0.476 nan 8.380 nan 0.000 0.474 103 I N 2.591 123.169 120.570 0.013 0.000 2.362 103 I HA 0.236 4.400 4.170 -0.011 0.000 0.289 103 I C -0.149 175.944 176.117 -0.040 0.000 0.994 103 I CA -0.717 60.564 61.300 -0.033 0.000 1.158 103 I CB 1.519 39.515 38.000 -0.007 0.000 1.315 103 I HN 0.449 nan 8.210 nan 0.000 0.451 104 N N 6.077 124.707 118.700 -0.116 0.000 2.362 104 N HA 0.463 5.197 4.740 -0.011 0.000 0.298 104 N C -1.608 173.879 175.510 -0.039 0.000 1.048 104 N CA -0.366 52.632 53.050 -0.086 0.000 0.858 104 N CB 2.338 40.655 38.487 -0.283 0.000 1.218 104 N HN 0.243 nan 8.380 nan 0.000 0.488 105 V N 3.709 123.630 119.914 0.013 0.000 2.350 105 V HA 0.134 4.248 4.120 -0.011 0.000 0.285 105 V C -0.061 176.053 176.094 0.034 0.000 1.014 105 V CA -0.836 61.472 62.300 0.014 0.000 0.831 105 V CB 1.042 32.874 31.823 0.016 0.000 1.000 105 V HN 0.794 nan 8.190 nan 0.000 0.433 106 D N 3.053 123.472 120.400 0.031 0.000 2.447 106 D HA 0.105 4.738 4.640 -0.011 0.000 0.265 106 D C 0.942 177.255 176.300 0.022 0.000 1.250 106 D CA -0.469 53.555 54.000 0.040 0.000 1.046 106 D CB 0.854 41.681 40.800 0.045 0.000 1.095 106 D HN 0.472 nan 8.370 nan 0.000 0.555 107 E N -1.003 119.205 120.200 0.012 0.000 2.204 107 E HA -0.151 4.193 4.350 -0.011 0.000 0.195 107 E C 1.299 177.903 176.600 0.007 0.000 0.990 107 E CA 0.822 57.226 56.400 0.007 0.000 0.821 107 E CB 0.079 29.777 29.700 -0.002 0.000 0.750 107 E HN 0.424 nan 8.360 nan 0.000 0.477 108 E N -0.623 119.582 120.200 0.007 0.000 2.481 108 E HA -0.011 4.332 4.350 -0.011 0.000 0.195 108 E C 1.233 177.837 176.600 0.006 0.000 1.047 108 E CA 0.646 57.049 56.400 0.006 0.000 0.867 108 E CB 0.773 30.476 29.700 0.005 0.000 0.858 108 E HN 0.403 nan 8.360 nan 0.000 0.513 109 G N 1.738 110.542 108.800 0.007 0.000 2.175 109 G HA2 -0.191 3.763 3.960 -0.011 0.000 0.244 109 G HA3 -0.191 3.763 3.960 -0.011 0.000 0.244 109 G C -0.189 174.712 174.900 0.002 0.000 0.982 109 G CA 0.053 45.156 45.100 0.005 0.000 0.641 109 G HN 0.170 nan 8.290 nan 0.000 0.527 110 D N 0.646 121.047 120.400 0.002 0.000 2.304 110 D HA 0.458 5.091 4.640 -0.011 0.000 0.250 110 D C 0.353 176.647 176.300 -0.010 0.000 1.107 110 D CA 0.174 54.172 54.000 -0.003 0.000 0.885 110 D CB 1.486 42.285 40.800 -0.001 0.000 1.192 110 D HN 0.387 nan 8.370 nan 0.000 0.436 111 K N 0.873 121.262 120.400 -0.017 0.000 2.159 111 K HA 0.459 4.773 4.320 -0.011 0.000 0.266 111 K C -1.049 175.524 176.600 -0.046 0.000 0.975 111 K CA -0.395 55.875 56.287 -0.029 0.000 0.865 111 K CB 0.964 33.450 32.500 -0.023 0.000 1.087 111 K HN 0.235 nan 8.250 nan 0.000 0.446 112 T N 4.128 118.636 114.554 -0.076 0.000 2.881 112 T HA 0.323 4.666 4.350 -0.011 0.000 0.290 112 T C -1.118 173.506 174.700 -0.127 0.000 1.000 112 T CA -0.628 61.410 62.100 -0.103 0.000 0.978 112 T CB 0.979 69.762 68.868 -0.141 0.000 0.997 112 T HN 0.542 nan 8.240 nan 0.000 0.443 113 I N 3.668 124.178 120.570 -0.099 0.000 2.392 113 I HA 0.710 4.873 4.170 -0.011 0.000 0.295 113 I C -0.827 175.229 176.117 -0.102 0.000 0.985 113 I CA -0.581 60.665 61.300 -0.090 0.000 1.221 113 I CB 0.613 38.577 38.000 -0.060 0.000 1.366 113 I HN 0.691 nan 8.210 nan 0.000 0.467 114 M N 5.555 125.093 119.600 -0.103 0.000 2.575 114 M HA 0.530 5.004 4.480 -0.011 0.000 0.284 114 M C -0.937 175.349 176.300 -0.023 0.000 1.253 114 M CA -0.658 54.593 55.300 -0.082 0.000 0.861 114 M CB 2.652 35.162 32.600 -0.151 0.000 1.733 114 M HN 0.649 nan 8.290 nan 0.000 0.462 115 T N -1.405 113.175 114.554 0.042 0.000 2.906 115 T HA 0.922 5.266 4.350 -0.011 0.000 0.295 115 T C -0.510 174.373 174.700 0.305 0.000 1.061 115 T CA -0.856 61.328 62.100 0.139 0.000 1.000 115 T CB 2.096 70.992 68.868 0.048 0.000 1.103 115 T HN 0.886 nan 8.240 nan 0.000 0.486 116 G N 0.969 109.939 108.800 0.285 0.000 2.701 116 G HA2 0.579 4.532 3.960 -0.011 0.000 0.300 116 G HA3 0.579 4.532 3.960 -0.011 0.000 0.300 116 G C -1.855 173.083 174.900 0.063 0.000 1.410 116 G CA -0.822 44.367 45.100 0.149 0.000 1.014 116 G HN 0.863 nan 8.290 nan 0.000 0.509 117 L N 2.240 123.320 121.223 -0.237 0.000 2.296 117 L HA 0.778 5.112 4.340 -0.011 0.000 0.286 117 L C -0.740 176.090 176.870 -0.067 0.000 1.023 117 L CA -0.725 54.000 54.840 -0.192 0.000 0.812 117 L CB 1.063 42.818 42.059 -0.507 0.000 1.223 117 L HN 0.410 nan 8.230 nan 0.000 0.421 118 L N 4.807 126.038 121.223 0.014 0.000 2.342 118 L HA 0.969 5.302 4.340 -0.011 0.000 0.271 118 L C 0.354 177.404 176.870 0.300 0.000 1.008 118 L CA -0.576 54.334 54.840 0.117 0.000 0.818 118 L CB 1.817 43.901 42.059 0.042 0.000 1.296 118 L HN 0.769 nan 8.230 nan 0.000 0.427 119 G N 0.329 109.373 108.800 0.408 0.000 2.827 119 G HA2 0.372 4.325 3.960 -0.011 0.000 0.296 119 G HA3 0.372 4.325 3.960 -0.011 0.000 0.296 119 G C -0.295 174.771 174.900 0.276 0.000 1.362 119 G CA -0.407 44.944 45.100 0.418 0.000 0.809 119 G HN 0.395 nan 8.290 nan 0.000 0.522 120 K N -0.368 120.069 120.400 0.062 0.000 2.444 120 K HA 0.273 4.587 4.320 -0.011 0.000 0.193 120 K C 0.976 177.547 176.600 -0.048 0.000 1.024 120 K CA 0.780 56.999 56.287 -0.113 0.000 1.077 120 K CB 0.900 33.290 32.500 -0.183 0.000 0.833 120 K HN 0.716 nan 8.250 nan 0.000 0.517 121 G N -0.034 108.771 108.800 0.009 0.000 2.562 121 G HA2 -0.037 3.916 3.960 -0.011 0.000 0.190 121 G HA3 -0.037 3.916 3.960 -0.011 0.000 0.190 121 G C 0.290 175.199 174.900 0.015 0.000 1.196 121 G CA 0.137 45.238 45.100 0.002 0.000 0.986 121 G HN -0.035 nan 8.290 nan 0.000 0.512 122 T N -2.047 112.507 114.554 0.000 0.000 3.044 122 T HA 0.235 4.579 4.350 -0.011 0.000 0.250 122 T C 0.076 174.783 174.700 0.012 0.000 1.081 122 T CA 0.860 62.958 62.100 -0.004 0.000 1.040 122 T CB 0.333 69.189 68.868 -0.020 0.000 0.962 122 T HN 0.150 nan 8.240 nan 0.000 0.506 123 D N 2.267 122.680 120.400 0.021 0.000 2.468 123 D HA 0.298 4.931 4.640 -0.011 0.000 0.218 123 D C -0.339 175.994 176.300 0.054 0.000 1.155 123 D CA -0.579 53.440 54.000 0.032 0.000 0.924 123 D CB 0.135 40.949 40.800 0.022 0.000 1.029 123 D HN 0.206 nan 8.370 nan 0.000 0.515 124 I N 2.569 123.183 120.570 0.074 0.000 2.556 124 I HA 0.031 4.194 4.170 -0.011 0.000 0.284 124 I C 0.969 177.139 176.117 0.088 0.000 1.114 124 I CA -0.171 61.191 61.300 0.102 0.000 1.418 124 I CB 0.198 38.293 38.000 0.157 0.000 1.394 124 I HN 0.221 nan 8.210 nan 0.000 0.552 125 E N 4.699 124.954 120.200 0.092 0.000 2.194 125 E HA 0.019 4.362 4.350 -0.011 0.000 0.284 125 E C 0.581 177.225 176.600 0.074 0.000 1.035 125 E CA -0.105 56.343 56.400 0.081 0.000 0.836 125 E CB 1.131 30.886 29.700 0.092 0.000 1.070 125 E HN 0.473 nan 8.360 nan 0.000 0.401 126 D N 3.085 123.519 120.400 0.057 0.000 2.158 126 D HA -0.247 4.387 4.640 -0.011 0.000 0.197 126 D C 1.714 178.037 176.300 0.038 0.000 0.995 126 D CA 1.557 55.581 54.000 0.040 0.000 0.846 126 D CB 0.274 41.093 40.800 0.031 0.000 0.941 126 D HN 0.515 nan 8.370 nan 0.000 0.456 127 Q N -0.200 119.633 119.800 0.055 0.000 2.135 127 Q HA -0.185 4.148 4.340 -0.011 0.000 0.204 127 Q C 1.220 177.257 176.000 0.061 0.000 0.981 127 Q CA 1.702 57.542 55.803 0.061 0.000 0.856 127 Q CB 0.046 28.836 28.738 0.088 0.000 0.902 127 Q HN 0.312 nan 8.270 nan 0.000 0.425 128 D N 0.276 120.732 120.400 0.094 0.000 2.149 128 D HA -0.128 4.506 4.640 -0.011 0.000 0.201 128 D C 1.863 178.176 176.300 0.021 0.000 0.972 128 D CA 0.542 54.599 54.000 0.095 0.000 0.835 128 D CB -0.061 40.847 40.800 0.179 0.000 0.966 128 D HN 0.240 nan 8.370 nan 0.000 0.476 129 L N 1.586 122.825 121.223 0.027 0.000 2.056 129 L HA -0.117 4.217 4.340 -0.011 0.000 0.207 129 L C 1.946 178.820 176.870 0.008 0.000 1.078 129 L CA 1.688 56.525 54.840 -0.004 0.000 0.749 129 L CB -0.550 41.474 42.059 -0.059 0.000 0.901 129 L HN -0.146 nan 8.230 nan 0.000 0.433 130 E N -0.139 120.049 120.200 -0.021 0.000 2.110 130 E HA -0.191 4.153 4.350 -0.011 0.000 0.193 130 E C 2.114 178.666 176.600 -0.081 0.000 0.988 130 E CA 0.849 57.223 56.400 -0.043 0.000 0.804 130 E CB -0.185 29.496 29.700 -0.031 0.000 0.745 130 E HN 0.474 nan 8.360 nan 0.000 0.458 131 K N 0.346 120.668 120.400 -0.131 0.000 2.057 131 K HA -0.111 4.203 4.320 -0.011 0.000 0.206 131 K C 2.113 178.596 176.600 -0.194 0.000 1.050 131 K CA 0.592 56.729 56.287 -0.250 0.000 0.935 131 K CB -0.604 31.526 32.500 -0.617 0.000 0.715 131 K HN 0.152 nan 8.250 nan 0.000 0.439 132 F N 2.704 122.508 119.950 -0.244 0.000 2.126 132 F HA -0.195 4.328 4.527 -0.006 0.000 0.299 132 F C 1.975 177.693 175.800 -0.137 0.000 1.096 132 F CA 1.623 59.524 58.000 -0.165 0.000 1.255 132 F CB -0.033 38.890 39.000 -0.127 0.000 0.997 132 F HN -0.107 nan 8.300 nan 0.000 0.479 133 K N 0.067 120.316 120.400 -0.252 0.000 2.097 133 K HA -0.167 4.147 4.320 -0.011 0.000 0.205 133 K C 1.979 178.400 176.600 -0.297 0.000 1.050 133 K CA 1.812 57.894 56.287 -0.341 0.000 0.938 133 K CB -0.237 32.175 32.500 -0.146 0.000 0.718 133 K HN 0.391 nan 8.250 nan 0.000 0.442 134 E N 0.350 120.422 120.200 -0.212 0.000 2.047 134 E HA -0.147 4.197 4.350 -0.011 0.000 0.191 134 E C 2.007 178.497 176.600 -0.184 0.000 0.987 134 E CA 1.101 57.402 56.400 -0.165 0.000 0.799 134 E CB 0.014 29.641 29.700 -0.123 0.000 0.752 134 E HN -0.015 nan 8.360 nan 0.000 0.449 135 V N 1.117 120.903 119.914 -0.213 0.000 2.332 135 V HA -0.285 3.829 4.120 -0.011 0.000 0.248 135 V C 2.247 178.202 176.094 -0.231 0.000 1.055 135 V CA 2.164 64.355 62.300 -0.182 0.000 1.038 135 V CB -0.733 31.001 31.823 -0.148 0.000 0.651 135 V HN 0.367 nan 8.190 nan 0.000 0.450 136 T N -0.479 113.838 114.554 -0.394 0.000 2.684 136 T HA -0.255 4.089 4.350 -0.011 0.000 0.267 136 T C 2.057 176.619 174.700 -0.230 0.000 1.036 136 T CA 1.907 63.776 62.100 -0.383 0.000 1.148 136 T CB -0.289 68.198 68.868 -0.635 0.000 0.863 136 T HN 0.402 nan 8.240 nan 0.000 0.436 137 R N 0.981 121.354 120.500 -0.211 0.000 2.091 137 R HA -0.129 4.204 4.340 -0.011 0.000 0.238 137 R C 2.241 178.478 176.300 -0.106 0.000 1.136 137 R CA 1.730 57.748 56.100 -0.137 0.000 0.959 137 R CB -0.142 30.086 30.300 -0.120 0.000 0.856 137 R HN 0.508 nan 8.270 nan 0.000 0.437 138 E N -0.210 119.925 120.200 -0.107 0.000 2.204 138 E HA -0.154 4.189 4.350 -0.011 0.000 0.195 138 E C 1.133 177.692 176.600 -0.070 0.000 0.990 138 E CA 1.206 57.559 56.400 -0.078 0.000 0.821 138 E CB -0.068 29.589 29.700 -0.072 0.000 0.750 138 E HN 0.469 nan 8.360 nan 0.000 0.477 139 N N -0.658 117.992 118.700 -0.084 0.000 2.449 139 N HA 0.031 4.765 4.740 -0.011 0.000 0.191 139 N C 0.603 176.075 175.510 -0.065 0.000 1.161 139 N CA 0.458 53.466 53.050 -0.070 0.000 0.863 139 N CB 0.786 39.226 38.487 -0.078 0.000 0.980 139 N HN 0.225 nan 8.380 nan 0.000 0.458 140 G N 0.479 109.240 108.800 -0.065 0.000 2.159 140 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.256 140 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.256 140 G C 0.045 174.911 174.900 -0.057 0.000 0.977 140 G CA -0.240 44.827 45.100 -0.054 0.000 0.652 140 G HN 0.284 nan 8.290 nan 0.000 0.531 141 I N 3.013 123.539 120.570 -0.073 0.000 2.325 141 I HA 0.295 4.459 4.170 -0.011 0.000 0.291 141 I C -1.365 174.711 176.117 -0.069 0.000 1.019 141 I CA -2.272 58.987 61.300 -0.069 0.000 1.302 141 I CB 1.284 39.233 38.000 -0.085 0.000 1.401 141 I HN -0.066 nan 8.210 nan 0.000 0.485 142 P HA 0.011 nan 4.420 nan 0.000 0.272 142 P C 0.442 177.720 177.300 -0.036 0.000 1.240 142 P CA -0.231 62.845 63.100 -0.039 0.000 0.791 142 P CB 1.000 32.686 31.700 -0.023 0.000 0.978 143 E N 1.643 121.824 120.200 -0.032 0.000 2.110 143 E HA -0.211 4.133 4.350 -0.011 0.000 0.193 143 E C 1.423 178.030 176.600 0.011 0.000 0.988 143 E CA 1.507 57.895 56.400 -0.021 0.000 0.804 143 E CB -0.039 29.649 29.700 -0.020 0.000 0.745 143 E HN 0.632 nan 8.360 nan 0.000 0.458 144 E N -0.325 119.881 120.200 0.011 0.000 2.409 144 E HA -0.117 4.227 4.350 -0.011 0.000 0.198 144 E C 0.884 177.505 176.600 0.035 0.000 1.024 144 E CA 0.631 57.046 56.400 0.025 0.000 0.861 144 E CB -0.457 29.253 29.700 0.017 0.000 0.788 144 E HN 0.251 nan 8.360 nan 0.000 0.521 145 N N 0.699 119.416 118.700 0.028 0.000 2.276 145 N HA 0.188 4.922 4.740 -0.011 0.000 0.212 145 N C -0.442 175.111 175.510 0.071 0.000 1.127 145 N CA -0.148 52.924 53.050 0.036 0.000 0.834 145 N CB 0.381 38.876 38.487 0.014 0.000 1.014 145 N HN 0.173 nan 8.380 nan 0.000 0.491 146 I N 1.904 122.534 120.570 0.101 0.000 2.331 146 I HA 0.162 4.325 4.170 -0.011 0.000 0.292 146 I C 0.099 176.335 176.117 0.198 0.000 0.998 146 I CA -0.909 60.505 61.300 0.190 0.000 1.267 146 I CB 1.366 39.503 38.000 0.228 0.000 1.386 146 I HN -0.210 nan 8.210 nan 0.000 0.476 147 V N 2.392 122.432 119.914 0.210 0.000 2.513 147 V HA 0.439 4.552 4.120 -0.011 0.000 0.299 147 V C -0.219 175.969 176.094 0.157 0.000 1.035 147 V CA -0.838 61.555 62.300 0.156 0.000 0.889 147 V CB 1.559 33.442 31.823 0.100 0.000 0.988 147 V HN 0.811 nan 8.190 nan 0.000 0.440 148 N N 3.520 122.266 118.700 0.076 0.000 2.415 148 N HA 0.303 5.037 4.740 -0.011 0.000 0.246 148 N C 0.706 176.111 175.510 -0.175 0.000 1.078 148 N CA -0.667 52.271 53.050 -0.187 0.000 0.942 148 N CB 0.702 39.131 38.487 -0.098 0.000 1.140 148 N HN 0.747 nan 8.380 nan 0.000 0.501 149 I N 4.510 124.938 120.570 -0.237 0.000 2.480 149 I HA -0.173 3.990 4.170 -0.011 0.000 0.251 149 I C 1.932 178.033 176.117 -0.028 0.000 1.124 149 I CA 0.658 61.947 61.300 -0.019 0.000 1.444 149 I CB -0.645 37.377 38.000 0.036 0.000 1.098 149 I HN 0.682 nan 8.210 nan 0.000 0.428 150 I N 0.288 120.751 120.570 -0.179 0.000 2.248 150 I HA -0.268 3.896 4.170 -0.011 0.000 0.248 150 I C 2.089 178.136 176.117 -0.117 0.000 1.107 150 I CA 1.621 62.838 61.300 -0.138 0.000 1.373 150 I CB -0.903 37.001 38.000 -0.161 0.000 1.055 150 I HN 0.195 nan 8.210 nan 0.000 0.418 151 E N 0.983 121.116 120.200 -0.111 0.000 2.268 151 E HA -0.132 4.211 4.350 -0.011 0.000 0.195 151 E C 2.041 178.606 176.600 -0.059 0.000 0.995 151 E CA 0.812 57.168 56.400 -0.073 0.000 0.836 151 E CB -0.021 29.649 29.700 -0.049 0.000 0.763 151 E HN 0.555 nan 8.360 nan 0.000 0.491 152 R N 0.279 120.758 120.500 -0.036 0.000 2.365 152 R HA 0.042 4.375 4.340 -0.011 0.000 0.223 152 R C 0.068 176.227 176.300 -0.236 0.000 0.899 152 R CA -0.059 56.034 56.100 -0.012 0.000 1.059 152 R CB 0.492 30.892 30.300 0.167 0.000 1.086 152 R HN -0.066 nan 8.270 nan 0.000 0.522 153 D N 1.812 121.984 120.400 -0.379 0.000 2.441 153 D HA -0.011 4.623 4.640 -0.011 0.000 0.221 153 D C -0.406 175.580 176.300 -0.524 0.000 1.156 153 D CA -0.233 53.258 54.000 -0.848 0.000 0.896 153 D CB 0.791 41.263 40.800 -0.547 0.000 1.028 153 D HN 0.134 nan 8.370 nan 0.000 0.509 154 D N 1.732 121.822 120.400 -0.517 0.000 2.538 154 D HA 0.070 4.703 4.640 -0.011 0.000 0.231 154 D C 0.052 176.142 176.300 -0.350 0.000 1.229 154 D CA -0.388 53.418 54.000 -0.323 0.000 0.828 154 D CB -1.026 39.648 40.800 -0.210 0.000 1.035 154 D HN 0.090 nan 8.370 nan 0.000 0.495 155 c N 1.588 119.890 118.600 -0.497 0.000 2.500 155 c HA 0.501 5.065 4.570 -0.011 0.000 0.367 155 c C -1.759 171.970 174.090 -0.602 0.000 1.283 155 c CA -1.016 54.968 56.329 -0.575 0.000 2.456 155 c CB 0.688 42.782 42.510 -0.693 0.000 2.457 155 c HN 0.295 nan 8.230 nan 0.000 0.632 156 P HA 0.254 nan 4.420 nan 0.000 0.270 156 P C -0.338 176.773 177.300 -0.314 0.000 1.223 156 P CA 0.096 62.951 63.100 -0.408 0.000 0.785 156 P CB 0.259 31.793 31.700 -0.276 0.000 0.923 157 A N 0.000 122.744 122.820 -0.126 0.000 2.254 157 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 157 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 157 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486