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 3fa9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI DTMTADDVVC TKVFVRE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.395 177.300 0.158 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.703 31.700 0.004 0.000 0.726 2 N N 0.825 119.593 118.700 0.114 0.000 2.469 2 N HA 0.258 4.555 4.740 -0.737 0.000 0.253 2 N C 0.052 175.723 175.510 0.268 0.000 0.970 2 N CA -0.433 52.740 53.050 0.204 0.000 0.940 2 N CB 0.568 39.125 38.487 0.116 0.000 1.128 2 N HN -0.113 nan 8.380 nan 0.000 0.503 3 F N 0.487 120.626 119.950 0.315 0.000 2.811 3 F HA 0.169 4.247 4.527 -0.748 0.000 0.301 3 F C 1.248 177.358 175.800 0.516 0.000 1.151 3 F CA -0.015 58.246 58.000 0.435 0.000 1.412 3 F CB -0.026 39.273 39.000 0.497 0.000 1.113 3 F HN 0.221 nan 8.300 nan 0.000 0.579 4 S N 0.114 116.086 115.700 0.453 0.000 2.572 4 S HA 0.537 4.564 4.470 -0.737 0.000 0.279 4 S C 0.627 175.344 174.600 0.195 0.000 1.341 4 S CA 0.269 58.652 58.200 0.305 0.000 1.043 4 S CB 0.717 64.002 63.200 0.141 0.000 0.887 4 S HN 0.547 nan 8.310 nan 0.000 0.516 5 G N 1.906 110.749 108.800 0.071 0.000 2.369 5 G HA2 0.070 3.587 3.960 -0.737 0.000 0.307 5 G HA3 0.070 3.587 3.960 -0.737 0.000 0.307 5 G C -2.027 172.712 174.900 -0.268 0.000 1.327 5 G CA -1.071 43.874 45.100 -0.259 0.000 0.963 5 G HN 0.551 nan 8.290 nan 0.000 0.590 6 N N 0.303 118.786 118.700 -0.361 0.000 2.501 6 N HA 0.412 4.709 4.740 -0.737 0.000 0.245 6 N C -1.243 174.134 175.510 -0.221 0.000 0.974 6 N CA -0.075 52.870 53.050 -0.174 0.000 0.941 6 N CB 1.089 39.522 38.487 -0.091 0.000 1.122 6 N HN 0.443 nan 8.380 nan 0.000 0.507 7 W N 2.123 123.430 121.300 0.012 0.000 2.433 7 W HA 0.368 4.619 4.660 -0.683 0.000 0.315 7 W C 0.369 177.005 176.519 0.195 0.000 1.087 7 W CA -0.727 56.657 57.345 0.064 0.000 1.205 7 W CB 1.222 30.630 29.460 -0.087 0.000 1.288 7 W HN -0.059 nan 8.180 nan 0.000 0.504 8 K N 4.477 125.162 120.400 0.474 0.000 2.270 8 K HA 0.444 4.321 4.320 -0.737 0.000 0.255 8 K C -0.658 176.126 176.600 0.308 0.000 0.936 8 K CA -1.105 55.394 56.287 0.353 0.000 0.809 8 K CB 2.456 35.054 32.500 0.163 0.000 1.131 8 K HN 0.621 nan 8.250 nan 0.000 0.427 9 I N 4.436 125.056 120.570 0.084 0.000 2.496 9 I HA 0.047 3.775 4.170 -0.737 0.000 0.285 9 I C 1.023 177.008 176.117 -0.220 0.000 1.080 9 I CA 0.012 61.056 61.300 -0.428 0.000 1.404 9 I CB 0.412 38.040 38.000 -0.620 0.000 1.403 9 I HN 0.715 nan 8.210 nan 0.000 0.539 10 I N 4.312 124.740 120.570 -0.238 0.000 4.403 10 I HA 0.403 4.131 4.170 -0.737 0.000 0.331 10 I C -0.046 175.995 176.117 -0.127 0.000 1.327 10 I CA -0.219 61.011 61.300 -0.117 0.000 1.175 10 I CB 0.192 38.168 38.000 -0.041 0.000 1.165 10 I HN 0.368 nan 8.210 nan 0.000 0.413 11 R N 1.193 121.576 120.500 -0.195 0.000 2.626 11 R HA 0.632 4.530 4.340 -0.737 0.000 0.274 11 R C -1.374 174.813 176.300 -0.189 0.000 1.031 11 R CA -0.456 55.557 56.100 -0.144 0.000 0.898 11 R CB 2.012 32.256 30.300 -0.093 0.000 1.222 11 R HN 0.142 nan 8.270 nan 0.000 0.455 12 S N 0.938 116.565 115.700 -0.121 0.000 2.575 12 S HA 0.464 4.492 4.470 -0.737 0.000 0.278 12 S C -1.582 173.004 174.600 -0.023 0.000 1.139 12 S CA -0.510 57.629 58.200 -0.102 0.000 0.954 12 S CB 1.452 64.582 63.200 -0.118 0.000 1.054 12 S HN 0.526 nan 8.310 nan 0.000 0.483 13 E N 2.973 123.178 120.200 0.009 0.000 2.260 13 E HA 0.547 4.455 4.350 -0.737 0.000 0.266 13 E C -0.203 176.443 176.600 0.075 0.000 0.887 13 E CA -0.126 56.295 56.400 0.035 0.000 0.777 13 E CB 0.945 30.655 29.700 0.017 0.000 1.205 13 E HN 0.648 nan 8.360 nan 0.000 0.414 14 N N 2.883 121.631 118.700 0.080 0.000 2.850 14 N HA -0.238 4.059 4.740 -0.737 0.000 0.249 14 N C -0.251 175.332 175.510 0.121 0.000 1.060 14 N CA 0.960 54.056 53.050 0.076 0.000 0.825 14 N CB -1.483 37.038 38.487 0.057 0.000 1.132 14 N HN 0.495 nan 8.380 nan 0.000 0.564 15 F N 1.280 121.225 119.950 -0.007 0.000 2.098 15 F HA 0.128 4.224 4.527 -0.718 0.000 0.294 15 F C 2.270 178.068 175.800 -0.003 0.000 1.107 15 F CA 2.176 60.173 58.000 -0.005 0.000 1.234 15 F CB -0.450 38.544 39.000 -0.009 0.000 1.002 15 F HN 0.347 nan 8.300 nan 0.000 0.472 16 E N -0.075 120.035 120.200 -0.149 0.000 2.153 16 E HA -0.238 3.670 4.350 -0.737 0.000 0.194 16 E C 1.824 178.314 176.600 -0.183 0.000 0.988 16 E CA 1.572 57.824 56.400 -0.247 0.000 0.811 16 E CB -0.096 29.548 29.700 -0.092 0.000 0.746 16 E HN 0.477 nan 8.360 nan 0.000 0.466 17 E N 0.460 120.603 120.200 -0.095 0.000 2.106 17 E HA -0.164 3.744 4.350 -0.737 0.000 0.192 17 E C 1.885 178.440 176.600 -0.075 0.000 0.984 17 E CA 0.960 57.322 56.400 -0.063 0.000 0.806 17 E CB -0.233 29.454 29.700 -0.023 0.000 0.750 17 E HN 0.262 nan 8.360 nan 0.000 0.458 18 L N 0.484 121.655 121.223 -0.087 0.000 1.994 18 L HA -0.137 3.760 4.340 -0.737 0.000 0.208 18 L C 1.869 178.661 176.870 -0.130 0.000 1.071 18 L CA 1.680 56.474 54.840 -0.078 0.000 0.745 18 L CB -0.549 41.491 42.059 -0.031 0.000 0.892 18 L HN 0.150 nan 8.230 nan 0.000 0.431 19 L N -0.319 120.753 121.223 -0.252 0.000 2.042 19 L HA -0.271 3.626 4.340 -0.737 0.000 0.210 19 L C 2.702 179.487 176.870 -0.143 0.000 1.076 19 L CA 1.927 56.624 54.840 -0.239 0.000 0.749 19 L CB -0.794 41.038 42.059 -0.378 0.000 0.893 19 L HN 0.390 nan 8.230 nan 0.000 0.432 20 K N 0.533 120.857 120.400 -0.127 0.000 2.009 20 K HA -0.189 3.688 4.320 -0.737 0.000 0.210 20 K C 2.013 178.578 176.600 -0.059 0.000 1.049 20 K CA 2.084 58.323 56.287 -0.081 0.000 0.929 20 K CB -0.151 32.309 32.500 -0.066 0.000 0.714 20 K HN 0.290 nan 8.250 nan 0.000 0.440 21 V N -0.472 119.410 119.914 -0.053 0.000 2.913 21 V HA -0.100 3.577 4.120 -0.737 0.000 0.260 21 V C 1.733 177.806 176.094 -0.035 0.000 1.098 21 V CA 1.321 63.599 62.300 -0.037 0.000 1.121 21 V CB -0.531 31.275 31.823 -0.028 0.000 0.714 21 V HN 0.238 nan 8.190 nan 0.000 0.487 22 L N 1.061 122.257 121.223 -0.045 0.000 2.554 22 L HA 0.424 4.321 4.340 -0.737 0.000 0.226 22 L C 1.931 178.780 176.870 -0.036 0.000 1.137 22 L CA 0.807 55.624 54.840 -0.038 0.000 0.863 22 L CB -0.463 41.571 42.059 -0.043 0.000 0.985 22 L HN 0.629 nan 8.230 nan 0.000 0.451 23 G N 0.065 108.841 108.800 -0.040 0.000 2.131 23 G HA2 -0.228 3.290 3.960 -0.737 0.000 0.223 23 G HA3 -0.228 3.290 3.960 -0.737 0.000 0.223 23 G C 0.167 175.044 174.900 -0.037 0.000 0.990 23 G CA -0.121 44.958 45.100 -0.034 0.000 0.671 23 G HN 0.062 nan 8.290 nan 0.000 0.521 24 V N 1.900 121.784 119.914 -0.051 0.000 2.521 24 V HA 0.320 3.998 4.120 -0.737 0.000 0.286 24 V C 1.078 177.143 176.094 -0.048 0.000 1.034 24 V CA -0.046 62.222 62.300 -0.053 0.000 1.045 24 V CB 0.542 32.318 31.823 -0.078 0.000 0.974 24 V HN 0.762 nan 8.190 nan 0.000 0.480 25 N N 4.379 123.058 118.700 -0.035 0.000 2.416 25 N HA 0.028 4.325 4.740 -0.737 0.000 0.246 25 N C 0.763 176.254 175.510 -0.031 0.000 1.260 25 N CA 0.164 53.197 53.050 -0.028 0.000 0.897 25 N CB 1.052 39.528 38.487 -0.019 0.000 1.110 25 N HN 0.267 nan 8.380 nan 0.000 0.439 26 V N 1.427 121.325 119.914 -0.026 0.000 2.594 26 V HA -0.219 3.458 4.120 -0.737 0.000 0.253 26 V C 1.824 177.906 176.094 -0.020 0.000 1.069 26 V CA 1.573 63.857 62.300 -0.026 0.000 1.082 26 V CB -0.691 31.120 31.823 -0.020 0.000 0.680 26 V HN 0.710 nan 8.190 nan 0.000 0.469 27 M N -0.573 119.019 119.600 -0.015 0.000 2.067 27 M HA -0.132 3.906 4.480 -0.737 0.000 0.260 27 M C 2.193 178.488 176.300 -0.007 0.000 1.069 27 M CA 2.029 57.324 55.300 -0.008 0.000 1.117 27 M CB -1.134 31.462 32.600 -0.005 0.000 1.334 27 M HN 0.325 nan 8.290 nan 0.000 0.407 28 L N -0.778 120.438 121.223 -0.012 0.000 2.056 28 L HA -0.188 3.710 4.340 -0.737 0.000 0.207 28 L C 2.705 179.563 176.870 -0.019 0.000 1.078 28 L CA 1.053 55.888 54.840 -0.009 0.000 0.749 28 L CB -0.816 41.235 42.059 -0.013 0.000 0.901 28 L HN 0.324 nan 8.230 nan 0.000 0.433 29 R N 0.327 120.801 120.500 -0.043 0.000 2.103 29 R HA -0.150 3.747 4.340 -0.737 0.000 0.242 29 R C 2.296 178.579 176.300 -0.029 0.000 1.142 29 R CA 1.113 57.171 56.100 -0.071 0.000 0.960 29 R CB -0.300 29.950 30.300 -0.083 0.000 0.858 29 R HN 0.259 nan 8.270 nan 0.000 0.439 30 K N 0.687 121.080 120.400 -0.012 0.000 2.155 30 K HA -0.023 3.855 4.320 -0.737 0.000 0.203 30 K C 2.072 178.685 176.600 0.022 0.000 1.052 30 K CA 0.901 57.191 56.287 0.005 0.000 0.948 30 K CB -0.210 32.291 32.500 0.002 0.000 0.728 30 K HN 0.240 nan 8.250 nan 0.000 0.448 31 I N 0.897 121.480 120.570 0.022 0.000 2.163 31 I HA -0.249 3.479 4.170 -0.737 0.000 0.240 31 I C 2.285 178.439 176.117 0.062 0.000 1.081 31 I CA 1.209 62.530 61.300 0.034 0.000 1.353 31 I CB -0.373 37.644 38.000 0.028 0.000 1.054 31 I HN 0.022 nan 8.210 nan 0.000 0.407 32 A N 0.327 123.194 122.820 0.079 0.000 2.024 32 A HA -0.151 3.726 4.320 -0.737 0.000 0.220 32 A C 2.049 179.771 177.584 0.230 0.000 1.164 32 A CA 2.001 54.140 52.037 0.170 0.000 0.643 32 A CB -0.805 18.309 19.000 0.190 0.000 0.806 32 A HN 0.432 nan 8.150 nan 0.000 0.451 33 V N -4.184 115.823 119.914 0.154 0.000 3.578 33 V HA 0.632 4.310 4.120 -0.737 0.000 0.290 33 V C 0.948 177.091 176.094 0.082 0.000 1.376 33 V CA -0.262 62.128 62.300 0.151 0.000 1.083 33 V CB -1.254 30.648 31.823 0.131 0.000 0.911 33 V HN 0.538 nan 8.190 nan 0.000 0.433 34 A N 0.588 123.446 122.820 0.063 0.000 2.386 34 A HA 0.726 4.603 4.320 -0.737 0.000 0.248 34 A C 1.848 179.453 177.584 0.035 0.000 1.082 34 A CA 0.434 52.496 52.037 0.041 0.000 0.789 34 A CB 0.566 19.586 19.000 0.034 0.000 1.025 34 A HN 0.986 nan 8.150 nan 0.000 0.490 35 A N 1.585 124.420 122.820 0.024 0.000 1.958 35 A HA -0.014 3.864 4.320 -0.737 0.000 0.221 35 A C 2.215 179.811 177.584 0.020 0.000 1.178 35 A CA 2.640 54.687 52.037 0.017 0.000 0.642 35 A CB -0.972 18.036 19.000 0.013 0.000 0.816 35 A HN 1.819 nan 8.150 nan 0.000 0.453 36 A N -1.146 121.688 122.820 0.023 0.000 2.168 36 A HA 0.159 4.036 4.320 -0.737 0.000 0.215 36 A C 1.921 179.522 177.584 0.028 0.000 1.152 36 A CA 1.445 53.497 52.037 0.024 0.000 0.716 36 A CB -0.319 18.695 19.000 0.023 0.000 0.794 36 A HN 0.438 nan 8.150 nan 0.000 0.465 37 S N -0.631 115.089 115.700 0.034 0.000 2.557 37 S HA 0.136 4.163 4.470 -0.737 0.000 0.223 37 S C 0.603 175.219 174.600 0.026 0.000 0.969 37 S CA -0.439 57.785 58.200 0.040 0.000 0.927 37 S CB -0.034 63.205 63.200 0.064 0.000 0.806 37 S HN 0.588 nan 8.310 nan 0.000 0.489 38 K N 4.046 124.457 120.400 0.018 0.000 2.453 38 K HA 0.031 3.909 4.320 -0.737 0.000 0.280 38 K C -2.673 173.944 176.600 0.029 0.000 1.045 38 K CA -1.055 55.235 56.287 0.004 0.000 1.059 38 K CB 0.349 32.852 32.500 0.004 0.000 0.901 38 K HN 0.061 nan 8.250 nan 0.000 0.475 39 P HA 0.155 nan 4.420 nan 0.000 0.286 39 P C -1.458 175.961 177.300 0.198 0.000 1.269 39 P CA -0.523 62.635 63.100 0.096 0.000 0.787 39 P CB 1.600 33.357 31.700 0.094 0.000 0.920 40 A N 3.722 126.621 122.820 0.131 0.000 2.292 40 A HA 0.544 4.421 4.320 -0.737 0.000 0.319 40 A C -0.389 177.234 177.584 0.065 0.000 1.206 40 A CA -0.609 51.515 52.037 0.146 0.000 0.835 40 A CB 0.665 19.723 19.000 0.095 0.000 1.164 40 A HN 0.371 nan 8.150 nan 0.000 0.505 41 V N 2.881 122.812 119.914 0.030 0.000 2.409 41 V HA 0.375 4.053 4.120 -0.737 0.000 0.291 41 V C 0.034 176.163 176.094 0.059 0.000 1.020 41 V CA -0.472 61.768 62.300 -0.099 0.000 0.848 41 V CB 1.423 32.967 31.823 -0.466 0.000 0.990 41 V HN 0.976 nan 8.190 nan 0.000 0.430 42 E N 5.353 125.567 120.200 0.024 0.000 2.145 42 E HA 0.601 4.508 4.350 -0.737 0.000 0.270 42 E C -1.385 175.263 176.600 0.079 0.000 0.906 42 E CA -0.530 55.923 56.400 0.088 0.000 0.761 42 E CB 1.356 31.101 29.700 0.075 0.000 1.116 42 E HN 0.646 nan 8.360 nan 0.000 0.408 43 I N 4.219 124.922 120.570 0.222 0.000 2.474 43 I HA 0.329 4.057 4.170 -0.737 0.000 0.294 43 I C -0.265 175.998 176.117 0.243 0.000 1.005 43 I CA -0.826 60.612 61.300 0.231 0.000 1.113 43 I CB 1.895 40.120 38.000 0.374 0.000 1.289 43 I HN 0.354 nan 8.210 nan 0.000 0.436 44 K N 6.611 127.151 120.400 0.233 0.000 2.483 44 K HA 0.344 4.222 4.320 -0.737 0.000 0.256 44 K C -1.034 175.559 176.600 -0.012 0.000 0.961 44 K CA -0.541 55.830 56.287 0.140 0.000 0.873 44 K CB 1.423 34.011 32.500 0.147 0.000 1.107 44 K HN 0.600 nan 8.250 nan 0.000 0.432 45 Q N 3.845 123.582 119.800 -0.104 0.000 2.307 45 Q HA 0.188 4.086 4.340 -0.737 0.000 0.262 45 Q C -1.183 174.643 176.000 -0.290 0.000 0.961 45 Q CA -0.436 55.091 55.803 -0.460 0.000 0.882 45 Q CB 1.330 29.776 28.738 -0.488 0.000 1.264 45 Q HN 0.572 nan 8.270 nan 0.000 0.446 46 E N 3.611 123.611 120.200 -0.333 0.000 2.346 46 E HA 0.311 4.219 4.350 -0.737 0.000 0.239 46 E C 0.202 176.706 176.600 -0.161 0.000 0.943 46 E CA -0.082 56.210 56.400 -0.180 0.000 0.751 46 E CB 1.252 30.876 29.700 -0.127 0.000 1.241 46 E HN 1.036 nan 8.360 nan 0.000 0.423 47 G N 3.941 112.678 108.800 -0.105 0.000 2.596 47 G HA2 -0.370 3.148 3.960 -0.737 0.000 0.304 47 G HA3 -0.370 3.148 3.960 -0.737 0.000 0.304 47 G C 0.484 175.401 174.900 0.028 0.000 1.189 47 G CA 0.453 45.546 45.100 -0.012 0.000 0.986 47 G HN 0.549 nan 8.290 nan 0.000 0.548 48 D N 1.522 121.986 120.400 0.107 0.000 2.339 48 D HA 0.264 4.462 4.640 -0.737 0.000 0.217 48 D C 0.897 177.242 176.300 0.076 0.000 1.050 48 D CA 0.990 55.137 54.000 0.244 0.000 0.856 48 D CB 0.120 41.087 40.800 0.278 0.000 0.922 48 D HN 0.326 nan 8.370 nan 0.000 0.518 49 T N 0.732 115.202 114.554 -0.141 0.000 2.767 49 T HA 0.392 4.300 4.350 -0.737 0.000 0.284 49 T C -0.252 174.169 174.700 -0.464 0.000 0.973 49 T CA -0.344 61.635 62.100 -0.201 0.000 0.996 49 T CB 0.674 69.461 68.868 -0.135 0.000 0.927 49 T HN -0.204 nan 8.240 nan 0.000 0.456 50 F N 2.268 121.882 119.950 -0.560 0.000 2.508 50 F HA 0.521 4.626 4.527 -0.702 0.000 0.325 50 F C -0.394 175.143 175.800 -0.438 0.000 1.090 50 F CA -1.279 56.350 58.000 -0.619 0.000 0.945 50 F CB 1.522 39.813 39.000 -1.182 0.000 1.156 50 F HN 0.525 nan 8.300 nan 0.000 0.463 51 Y N 4.367 124.575 120.300 -0.152 0.000 2.331 51 Y HA 0.734 4.856 4.550 -0.714 0.000 0.334 51 Y C -1.411 174.483 175.900 -0.010 0.000 0.960 51 Y CA -1.236 56.810 58.100 -0.089 0.000 1.130 51 Y CB 0.842 39.263 38.460 -0.065 0.000 1.164 51 Y HN 0.456 nan 8.280 nan 0.000 0.458 52 I N 7.190 127.481 120.570 -0.465 0.000 2.418 52 I HA 0.376 4.104 4.170 -0.737 0.000 0.287 52 I C -0.855 174.892 176.117 -0.615 0.000 1.008 52 I CA -0.962 60.072 61.300 -0.443 0.000 1.104 52 I CB 1.828 39.710 38.000 -0.197 0.000 1.264 52 I HN 0.528 nan 8.210 nan 0.000 0.438 53 K N 5.168 125.208 120.400 -0.601 0.000 2.307 53 K HA 0.500 4.377 4.320 -0.737 0.000 0.263 53 K C -0.914 175.571 176.600 -0.191 0.000 0.973 53 K CA -0.305 55.758 56.287 -0.372 0.000 0.846 53 K CB 1.385 33.727 32.500 -0.264 0.000 1.100 53 K HN 0.546 nan 8.250 nan 0.000 0.438 54 T N 2.175 116.640 114.554 -0.147 0.000 2.767 54 T HA 0.333 4.241 4.350 -0.737 0.000 0.284 54 T C -0.850 173.823 174.700 -0.045 0.000 0.973 54 T CA -0.486 61.552 62.100 -0.103 0.000 0.996 54 T CB 1.335 70.129 68.868 -0.122 0.000 0.927 54 T HN 0.442 nan 8.240 nan 0.000 0.456 55 S N 1.890 117.581 115.700 -0.015 0.000 2.547 55 S HA 0.751 4.778 4.470 -0.737 0.000 0.281 55 S C 0.261 174.875 174.600 0.023 0.000 1.118 55 S CA -0.997 57.208 58.200 0.008 0.000 0.947 55 S CB 1.966 65.177 63.200 0.018 0.000 1.053 55 S HN 0.910 nan 8.310 nan 0.000 0.482 56 T N -1.879 112.689 114.554 0.023 0.000 2.804 56 T HA 0.457 4.365 4.350 -0.737 0.000 0.272 56 T C 1.571 176.287 174.700 0.027 0.000 0.986 56 T CA 0.077 62.194 62.100 0.028 0.000 0.999 56 T CB 0.314 69.199 68.868 0.028 0.000 1.307 56 T HN 0.554 nan 8.240 nan 0.000 0.586 57 T N -1.106 113.464 114.554 0.026 0.000 2.929 57 T HA -0.067 3.841 4.350 -0.737 0.000 0.271 57 T C 1.673 176.386 174.700 0.023 0.000 1.085 57 T CA 1.531 63.645 62.100 0.024 0.000 1.125 57 T CB -0.794 68.087 68.868 0.022 0.000 0.874 57 T HN 0.763 nan 8.240 nan 0.000 0.494 58 V N -2.880 117.048 119.914 0.024 0.000 3.612 58 V HA 0.518 4.196 4.120 -0.737 0.000 0.268 58 V C 0.791 176.899 176.094 0.023 0.000 1.365 58 V CA -0.726 61.588 62.300 0.023 0.000 1.044 58 V CB -0.429 31.408 31.823 0.023 0.000 0.820 58 V HN 0.199 nan 8.190 nan 0.000 0.444 59 R N 0.904 121.418 120.500 0.024 0.000 2.795 59 R HA 0.743 4.641 4.340 -0.737 0.000 0.275 59 R C -0.991 175.320 176.300 0.020 0.000 0.981 59 R CA 0.146 56.260 56.100 0.023 0.000 0.917 59 R CB 2.398 32.712 30.300 0.024 0.000 1.202 59 R HN 0.443 nan 8.270 nan 0.000 0.469 60 T N -1.316 113.250 114.554 0.019 0.000 2.991 60 T HA 0.527 4.435 4.350 -0.737 0.000 0.303 60 T C -0.506 174.203 174.700 0.016 0.000 1.015 60 T CA -0.838 61.272 62.100 0.017 0.000 1.007 60 T CB 1.834 70.717 68.868 0.026 0.000 1.034 60 T HN 0.630 nan 8.240 nan 0.000 0.446 61 T N 0.141 114.695 114.554 -0.001 0.000 2.896 61 T HA 0.832 4.739 4.350 -0.737 0.000 0.297 61 T C -1.251 173.431 174.700 -0.030 0.000 1.108 61 T CA -1.091 61.009 62.100 -0.000 0.000 1.004 61 T CB 2.246 71.113 68.868 -0.001 0.000 1.159 61 T HN 0.908 nan 8.240 nan 0.000 0.499 62 E N 1.283 121.478 120.200 -0.008 0.000 2.314 62 E HA 0.688 4.596 4.350 -0.737 0.000 0.272 62 E C -0.845 175.756 176.600 0.002 0.000 0.884 62 E CA -1.273 55.090 56.400 -0.061 0.000 0.753 62 E CB 2.258 31.981 29.700 0.039 0.000 1.213 62 E HN 0.878 nan 8.360 nan 0.000 0.432 63 I N -0.224 120.325 120.570 -0.035 0.000 2.474 63 I HA 0.557 4.285 4.170 -0.737 0.000 0.294 63 I C -1.011 175.139 176.117 0.054 0.000 1.005 63 I CA -0.902 60.440 61.300 0.070 0.000 1.113 63 I CB 1.821 39.911 38.000 0.150 0.000 1.289 63 I HN 0.339 nan 8.210 nan 0.000 0.436 64 N N 6.542 125.284 118.700 0.069 0.000 2.407 64 N HA 0.599 4.896 4.740 -0.737 0.000 0.277 64 N C -1.384 174.080 175.510 -0.078 0.000 0.995 64 N CA -0.230 52.831 53.050 0.018 0.000 0.903 64 N CB 2.225 40.761 38.487 0.082 0.000 1.218 64 N HN 0.689 nan 8.380 nan 0.000 0.487 65 F N -0.517 119.275 119.950 -0.263 0.000 2.645 65 F HA 0.583 4.661 4.527 -0.748 0.000 0.310 65 F C -0.849 174.884 175.800 -0.113 0.000 1.102 65 F CA -1.214 56.550 58.000 -0.394 0.000 0.952 65 F CB 1.597 39.914 39.000 -1.138 0.000 1.326 65 F HN 0.079 nan 8.300 nan 0.000 0.456 66 K N 2.067 122.542 120.400 0.125 0.000 2.270 66 K HA 0.678 4.555 4.320 -0.737 0.000 0.255 66 K C -1.411 175.329 176.600 0.233 0.000 0.936 66 K CA -0.891 55.470 56.287 0.123 0.000 0.809 66 K CB 2.132 34.679 32.500 0.078 0.000 1.131 66 K HN 0.743 nan 8.250 nan 0.000 0.427 67 V N 3.667 123.698 119.914 0.194 0.000 2.599 67 V HA 0.152 3.830 4.120 -0.737 0.000 0.300 67 V C 1.358 177.490 176.094 0.063 0.000 1.034 67 V CA 1.796 64.130 62.300 0.058 0.000 1.115 67 V CB 0.494 32.218 31.823 -0.166 0.000 0.934 67 V HN 1.162 nan 8.190 nan 0.000 0.485 68 G N 4.013 112.831 108.800 0.029 0.000 2.194 68 G HA2 -0.179 3.338 3.960 -0.737 0.000 0.236 68 G HA3 -0.179 3.338 3.960 -0.737 0.000 0.236 68 G C -0.021 174.913 174.900 0.058 0.000 0.987 68 G CA 0.086 45.209 45.100 0.038 0.000 0.635 68 G HN 0.679 nan 8.290 nan 0.000 0.520 69 E N 1.010 121.271 120.200 0.101 0.000 2.176 69 E HA 0.436 4.343 4.350 -0.737 0.000 0.267 69 E C -0.456 176.251 176.600 0.179 0.000 0.893 69 E CA -0.678 55.792 56.400 0.118 0.000 0.761 69 E CB 1.527 31.302 29.700 0.124 0.000 1.133 69 E HN 0.494 nan 8.360 nan 0.000 0.409 70 E N 2.590 122.858 120.200 0.113 0.000 2.384 70 E HA 0.168 4.075 4.350 -0.737 0.000 0.266 70 E C -0.580 176.137 176.600 0.196 0.000 1.012 70 E CA 0.286 56.734 56.400 0.081 0.000 0.901 70 E CB 0.325 30.018 29.700 -0.011 0.000 0.967 70 E HN 0.294 nan 8.360 nan 0.000 0.435 71 F N -0.859 119.086 119.950 -0.008 0.000 2.650 71 F HA 0.564 4.631 4.527 -0.766 0.000 0.320 71 F C -0.555 175.249 175.800 0.006 0.000 1.091 71 F CA -1.352 56.663 58.000 0.025 0.000 0.962 71 F CB 1.114 40.162 39.000 0.080 0.000 1.363 71 F HN 0.171 nan 8.300 nan 0.000 0.482 72 E N 0.692 120.941 120.200 0.082 0.000 2.179 72 E HA 0.471 4.378 4.350 -0.737 0.000 0.275 72 E C -0.889 175.752 176.600 0.069 0.000 0.945 72 E CA -0.668 55.709 56.400 -0.038 0.000 0.792 72 E CB 2.274 31.984 29.700 0.016 0.000 1.125 72 E HN 0.791 nan 8.360 nan 0.000 0.397 73 E N 1.861 122.044 120.200 -0.029 0.000 2.245 73 E HA 0.380 4.287 4.350 -0.737 0.000 0.199 73 E C -0.808 175.806 176.600 0.024 0.000 0.951 73 E CA -0.913 55.530 56.400 0.071 0.000 0.866 73 E CB 1.164 30.964 29.700 0.166 0.000 2.026 73 E HN 0.217 nan 8.360 nan 0.000 0.436 74 Q N 0.598 120.423 119.800 0.041 0.000 2.397 74 Q HA 0.359 4.256 4.340 -0.737 0.000 0.275 74 Q C -0.880 175.142 176.000 0.037 0.000 1.090 74 Q CA -0.819 55.000 55.803 0.026 0.000 0.809 74 Q CB 2.475 31.231 28.738 0.030 0.000 1.362 74 Q HN 0.722 nan 8.270 nan 0.000 0.431 75 T N -2.373 112.197 114.554 0.027 0.000 2.726 75 T HA 0.052 3.960 4.350 -0.737 0.000 0.294 75 T C 1.223 175.954 174.700 0.052 0.000 1.013 75 T CA -0.406 61.719 62.100 0.042 0.000 0.996 75 T CB 0.615 69.496 68.868 0.023 0.000 1.016 75 T HN 0.407 nan 8.240 nan 0.000 0.529 76 V N 1.182 121.137 119.914 0.068 0.000 2.380 76 V HA -0.139 3.539 4.120 -0.737 0.000 0.251 76 V C 1.483 177.617 176.094 0.067 0.000 1.063 76 V CA 2.567 64.921 62.300 0.089 0.000 1.055 76 V CB -1.085 30.807 31.823 0.116 0.000 0.657 76 V HN 1.040 nan 8.190 nan 0.000 0.455 77 D N -1.059 119.362 120.400 0.035 0.000 2.587 77 D HA 0.297 4.495 4.640 -0.737 0.000 0.233 77 D C 1.214 177.524 176.300 0.017 0.000 1.213 77 D CA 0.405 54.415 54.000 0.016 0.000 0.827 77 D CB -0.273 40.525 40.800 -0.004 0.000 1.006 77 D HN 0.627 nan 8.370 nan 0.000 0.490 78 G N 0.899 109.714 108.800 0.026 0.000 2.153 78 G HA2 -0.349 3.169 3.960 -0.737 0.000 0.252 78 G HA3 -0.349 3.169 3.960 -0.737 0.000 0.252 78 G C 0.062 174.970 174.900 0.014 0.000 0.994 78 G CA -0.317 44.796 45.100 0.022 0.000 0.698 78 G HN 0.465 nan 8.290 nan 0.000 0.521 79 R N 1.219 121.724 120.500 0.009 0.000 2.221 79 R HA 0.418 4.315 4.340 -0.737 0.000 0.327 79 R C -2.241 174.057 176.300 -0.003 0.000 1.033 79 R CA -1.882 54.219 56.100 0.001 0.000 0.887 79 R CB 0.968 31.265 30.300 -0.004 0.000 1.057 79 R HN 0.097 nan 8.270 nan 0.000 0.455 80 P HA -0.126 nan 4.420 nan 0.000 0.261 80 P C -0.300 176.982 177.300 -0.030 0.000 1.165 80 P CA -0.014 63.079 63.100 -0.010 0.000 0.759 80 P CB 0.325 32.021 31.700 -0.007 0.000 0.772 81 C N 1.462 120.731 119.300 -0.052 0.000 3.173 81 C HA 0.656 4.674 4.460 -0.737 0.000 0.310 81 C C -0.622 174.279 174.990 -0.149 0.000 1.306 81 C CA -1.222 57.743 59.018 -0.089 0.000 1.426 81 C CB 1.553 29.239 27.740 -0.090 0.000 1.800 81 C HN 0.563 nan 8.230 nan 0.000 0.470 82 K N 1.763 122.057 120.400 -0.175 0.000 2.183 82 K HA 0.686 4.564 4.320 -0.737 0.000 0.274 82 K C -0.389 175.992 176.600 -0.364 0.000 1.009 82 K CA 0.137 56.276 56.287 -0.247 0.000 0.888 82 K CB 1.126 33.528 32.500 -0.163 0.000 1.078 82 K HN 0.880 nan 8.250 nan 0.000 0.459 83 S N 3.113 118.426 115.700 -0.644 0.000 2.568 83 S HA 0.585 4.613 4.470 -0.737 0.000 0.302 83 S C -1.608 172.624 174.600 -0.614 0.000 1.082 83 S CA -0.822 56.920 58.200 -0.764 0.000 1.009 83 S CB 1.386 63.858 63.200 -1.213 0.000 1.069 83 S HN 0.543 nan 8.310 nan 0.000 0.500 84 L N 2.743 123.717 121.223 -0.416 0.000 2.476 84 L HA 0.636 4.534 4.340 -0.737 0.000 0.269 84 L C -1.447 175.243 176.870 -0.299 0.000 0.965 84 L CA -0.391 54.309 54.840 -0.233 0.000 0.845 84 L CB 1.465 43.419 42.059 -0.175 0.000 1.259 84 L HN 0.462 nan 8.230 nan 0.000 0.403 85 V N 4.340 124.105 119.914 -0.249 0.000 2.472 85 V HA 0.658 4.335 4.120 -0.737 0.000 0.290 85 V C -0.145 175.768 176.094 -0.300 0.000 1.037 85 V CA -0.609 61.445 62.300 -0.410 0.000 0.908 85 V CB 1.702 33.212 31.823 -0.521 0.000 0.985 85 V HN 0.773 nan 8.190 nan 0.000 0.454 86 K N 2.509 122.714 120.400 -0.325 0.000 2.426 86 K HA 0.471 4.349 4.320 -0.737 0.000 0.251 86 K C -1.624 174.856 176.600 -0.200 0.000 0.941 86 K CA -0.540 55.624 56.287 -0.206 0.000 0.808 86 K CB 1.552 33.990 32.500 -0.102 0.000 1.265 86 K HN 0.568 nan 8.250 nan 0.000 0.432 87 W N 3.083 124.382 121.300 -0.000 0.000 2.304 87 W HA 0.139 4.364 4.660 -0.724 0.000 0.313 87 W C 1.252 177.778 176.519 0.012 0.000 1.323 87 W CA 0.126 57.483 57.345 0.021 0.000 1.223 87 W CB 0.927 30.422 29.460 0.057 0.000 1.237 87 W HN 0.773 nan 8.180 nan 0.000 0.535 88 E N 1.978 122.354 120.200 0.293 0.000 2.190 88 E HA -0.042 3.866 4.350 -0.737 0.000 0.191 88 E C 0.777 177.484 176.600 0.179 0.000 0.978 88 E CA 1.072 57.578 56.400 0.177 0.000 0.839 88 E CB 0.380 30.150 29.700 0.116 0.000 0.787 88 E HN 0.369 nan 8.360 nan 0.000 0.473 89 S N -1.696 114.146 115.700 0.237 0.000 2.757 89 S HA 0.132 4.159 4.470 -0.737 0.000 0.285 89 S C 0.609 175.255 174.600 0.076 0.000 1.196 89 S CA -0.478 57.802 58.200 0.133 0.000 0.856 89 S CB 0.888 64.148 63.200 0.099 0.000 1.212 89 S HN 0.111 nan 8.310 nan 0.000 0.516 90 E N 0.928 121.102 120.200 -0.044 0.000 2.153 90 E HA -0.170 3.738 4.350 -0.737 0.000 0.194 90 E C 1.071 177.621 176.600 -0.083 0.000 0.988 90 E CA 1.704 57.988 56.400 -0.193 0.000 0.811 90 E CB -0.177 29.447 29.700 -0.126 0.000 0.746 90 E HN 0.635 nan 8.360 nan 0.000 0.466 91 N N 0.070 118.840 118.700 0.117 0.000 2.204 91 N HA -0.001 4.297 4.740 -0.737 0.000 0.219 91 N C -0.589 175.220 175.510 0.499 0.000 1.151 91 N CA -0.044 53.158 53.050 0.254 0.000 0.867 91 N CB 0.622 39.164 38.487 0.092 0.000 1.043 91 N HN -0.065 nan 8.380 nan 0.000 0.516 92 K N 1.268 121.999 120.400 0.551 0.000 2.535 92 K HA 0.329 4.207 4.320 -0.737 0.000 0.250 92 K C -1.042 175.844 176.600 0.476 0.000 0.948 92 K CA -0.649 55.927 56.287 0.481 0.000 0.796 92 K CB 1.749 34.413 32.500 0.272 0.000 1.216 92 K HN 0.160 nan 8.250 nan 0.000 0.432 93 M N 2.078 121.799 119.600 0.203 0.000 2.578 93 M HA 0.633 4.670 4.480 -0.737 0.000 0.321 93 M C -1.431 174.776 176.300 -0.155 0.000 1.182 93 M CA -0.873 54.341 55.300 -0.143 0.000 0.965 93 M CB 2.041 34.261 32.600 -0.634 0.000 1.694 93 M HN 0.206 nan 8.290 nan 0.000 0.461 94 V N 1.828 121.579 119.914 -0.273 0.000 2.656 94 V HA 0.512 4.189 4.120 -0.737 0.000 0.307 94 V C -1.187 174.558 176.094 -0.581 0.000 1.051 94 V CA -0.677 61.427 62.300 -0.326 0.000 0.893 94 V CB 1.895 33.611 31.823 -0.178 0.000 0.999 94 V HN 1.080 nan 8.190 nan 0.000 0.426 95 C N 5.092 123.880 119.300 -0.853 0.000 2.322 95 C HA 0.684 4.701 4.460 -0.737 0.000 0.324 95 C C 0.083 174.659 174.990 -0.690 0.000 1.249 95 C CA -0.609 57.783 59.018 -1.044 0.000 1.453 95 C CB 0.115 26.579 27.740 -2.127 0.000 2.145 95 C HN 1.056 nan 8.230 nan 0.000 0.466 96 E N 4.930 124.851 120.200 -0.464 0.000 2.249 96 E HA 0.528 4.436 4.350 -0.737 0.000 0.280 96 E C -0.840 175.569 176.600 -0.317 0.000 1.016 96 E CA -0.346 55.863 56.400 -0.317 0.000 0.830 96 E CB 0.961 30.527 29.700 -0.223 0.000 1.081 96 E HN 0.743 nan 8.360 nan 0.000 0.395 97 Q N 1.841 121.497 119.800 -0.240 0.000 2.345 97 Q HA 0.390 4.287 4.340 -0.737 0.000 0.268 97 Q C -1.010 174.901 176.000 -0.148 0.000 1.054 97 Q CA -0.974 54.704 55.803 -0.208 0.000 0.835 97 Q CB 2.452 31.100 28.738 -0.150 0.000 1.339 97 Q HN 0.428 nan 8.270 nan 0.000 0.447 98 K N 2.760 123.075 120.400 -0.141 0.000 2.541 98 K HA 0.344 4.221 4.320 -0.737 0.000 0.250 98 K C -1.060 175.488 176.600 -0.087 0.000 0.950 98 K CA -0.499 55.726 56.287 -0.103 0.000 0.805 98 K CB 1.095 33.535 32.500 -0.100 0.000 1.166 98 K HN 0.613 nan 8.250 nan 0.000 0.430 99 L N 5.202 126.386 121.223 -0.064 0.000 2.543 99 L HA -0.076 3.822 4.340 -0.737 0.000 0.285 99 L C 1.587 178.428 176.870 -0.048 0.000 1.236 99 L CA 0.142 54.952 54.840 -0.050 0.000 0.871 99 L CB 0.351 42.388 42.059 -0.037 0.000 1.121 99 L HN 0.721 nan 8.230 nan 0.000 0.501 100 L N 2.374 123.571 121.223 -0.043 0.000 2.179 100 L HA 0.001 3.899 4.340 -0.737 0.000 0.208 100 L C 0.575 177.429 176.870 -0.027 0.000 1.096 100 L CA 1.221 56.040 54.840 -0.037 0.000 0.779 100 L CB -0.199 41.841 42.059 -0.031 0.000 0.922 100 L HN 0.573 nan 8.230 nan 0.000 0.443 101 K N -0.581 119.805 120.400 -0.023 0.000 2.513 101 K HA 0.538 4.415 4.320 -0.737 0.000 0.251 101 K C -0.263 176.326 176.600 -0.018 0.000 0.939 101 K CA -0.022 56.254 56.287 -0.018 0.000 0.793 101 K CB 2.404 34.895 32.500 -0.014 0.000 1.241 101 K HN 0.078 nan 8.250 nan 0.000 0.431 102 G N 2.208 110.997 108.800 -0.017 0.000 2.660 102 G HA2 -0.204 3.314 3.960 -0.737 0.000 0.247 102 G HA3 -0.204 3.314 3.960 -0.737 0.000 0.247 102 G C -1.093 173.795 174.900 -0.019 0.000 1.328 102 G CA -0.689 44.401 45.100 -0.016 0.000 0.884 102 G HN 0.557 nan 8.290 nan 0.000 0.531 103 E N -1.033 119.157 120.200 -0.018 0.000 2.320 103 E HA 0.739 4.646 4.350 -0.737 0.000 0.264 103 E C 0.465 177.054 176.600 -0.019 0.000 0.923 103 E CA -0.112 56.277 56.400 -0.019 0.000 0.796 103 E CB 1.993 31.683 29.700 -0.018 0.000 1.262 103 E HN 1.428 nan 8.360 nan 0.000 0.428 104 G N 0.608 109.396 108.800 -0.020 0.000 2.489 104 G HA2 0.402 3.920 3.960 -0.737 0.000 0.305 104 G HA3 0.402 3.920 3.960 -0.737 0.000 0.305 104 G C -2.735 172.154 174.900 -0.019 0.000 1.311 104 G CA -0.877 44.212 45.100 -0.018 0.000 0.813 104 G HN 0.377 nan 8.290 nan 0.000 0.480 105 P HA 0.265 nan 4.420 nan 0.000 0.270 105 P C -0.458 176.830 177.300 -0.019 0.000 1.223 105 P CA -0.313 62.778 63.100 -0.015 0.000 0.785 105 P CB 0.598 32.292 31.700 -0.011 0.000 0.923 106 K N 1.417 121.804 120.400 -0.021 0.000 2.349 106 K HA 0.240 4.118 4.320 -0.737 0.000 0.289 106 K C -0.315 176.271 176.600 -0.024 0.000 1.064 106 K CA -0.078 56.191 56.287 -0.029 0.000 0.947 106 K CB -0.060 32.422 32.500 -0.031 0.000 1.007 106 K HN 0.601 nan 8.250 nan 0.000 0.478 107 T N 0.225 114.762 114.554 -0.029 0.000 2.856 107 T HA 0.595 4.502 4.350 -0.737 0.000 0.283 107 T C -0.440 174.238 174.700 -0.037 0.000 1.008 107 T CA -0.828 61.265 62.100 -0.012 0.000 0.997 107 T CB 1.608 70.482 68.868 0.010 0.000 0.992 107 T HN 0.505 nan 8.240 nan 0.000 0.454 108 S N 1.570 117.263 115.700 -0.012 0.000 2.625 108 S HA 0.839 4.866 4.470 -0.737 0.000 0.271 108 S C -1.461 173.173 174.600 0.057 0.000 1.161 108 S CA -1.219 56.934 58.200 -0.079 0.000 0.820 108 S CB 1.539 64.668 63.200 -0.118 0.000 1.137 108 S HN 1.209 nan 8.310 nan 0.000 0.470 109 W N 0.255 121.504 121.300 -0.085 0.000 3.062 109 W HA 0.762 5.373 4.660 -0.082 0.000 0.336 109 W C -1.436 175.028 176.519 -0.092 0.000 1.224 109 W CA -0.587 56.712 57.345 -0.077 0.000 1.159 109 W CB 0.904 30.315 29.460 -0.081 0.000 1.454 109 W HN 1.088 nan 8.180 nan 0.000 0.569 110 T N -0.496 114.301 114.554 0.406 0.000 2.903 110 T HA 0.752 4.660 4.350 -0.737 0.000 0.299 110 T C -1.617 173.283 174.700 0.332 0.000 1.093 110 T CA -0.833 61.425 62.100 0.264 0.000 1.002 110 T CB 2.316 71.254 68.868 0.116 0.000 1.127 110 T HN 0.560 nan 8.240 nan 0.000 0.488 111 L N 2.016 123.397 121.223 0.263 0.000 2.410 111 L HA 0.679 4.577 4.340 -0.737 0.000 0.270 111 L C -0.649 176.414 176.870 0.322 0.000 0.983 111 L CA -0.668 54.294 54.840 0.204 0.000 0.822 111 L CB 1.915 44.027 42.059 0.088 0.000 1.285 111 L HN 0.995 nan 8.230 nan 0.000 0.409 112 E N 4.462 124.844 120.200 0.304 0.000 2.366 112 E HA 0.538 4.445 4.350 -0.737 0.000 0.278 112 E C -1.828 174.823 176.600 0.086 0.000 0.923 112 E CA -0.933 55.655 56.400 0.314 0.000 0.761 112 E CB 2.692 32.514 29.700 0.204 0.000 1.231 112 E HN 0.427 nan 8.360 nan 0.000 0.443 113 L N 2.518 123.696 121.223 -0.075 0.000 2.295 113 L HA 0.379 4.277 4.340 -0.737 0.000 0.285 113 L C 0.554 177.386 176.870 -0.063 0.000 1.035 113 L CA -0.651 54.061 54.840 -0.214 0.000 0.806 113 L CB 1.818 43.598 42.059 -0.465 0.000 1.214 113 L HN 0.808 nan 8.230 nan 0.000 0.426 114 T N -1.467 113.075 114.554 -0.020 0.000 2.788 114 T HA 0.098 4.005 4.350 -0.737 0.000 0.280 114 T C 0.845 175.552 174.700 0.012 0.000 0.984 114 T CA -0.655 61.452 62.100 0.011 0.000 0.972 114 T CB 1.054 69.939 68.868 0.029 0.000 1.039 114 T HN 0.505 nan 8.240 nan 0.000 0.530 115 N N -0.162 118.548 118.700 0.017 0.000 2.494 115 N HA -0.051 4.247 4.740 -0.737 0.000 0.182 115 N C 0.409 175.934 175.510 0.024 0.000 1.076 115 N CA 0.379 53.438 53.050 0.015 0.000 0.908 115 N CB -0.163 38.332 38.487 0.012 0.000 0.967 115 N HN 0.538 nan 8.380 nan 0.000 0.449 116 D N -0.260 120.160 120.400 0.033 0.000 2.340 116 D HA 0.120 4.318 4.640 -0.737 0.000 0.220 116 D C 0.829 177.169 176.300 0.067 0.000 1.039 116 D CA 0.267 54.293 54.000 0.042 0.000 0.866 116 D CB -0.161 40.664 40.800 0.041 0.000 0.913 116 D HN 0.278 nan 8.370 nan 0.000 0.523 117 G N 1.437 110.285 108.800 0.082 0.000 2.225 117 G HA2 -0.298 3.220 3.960 -0.737 0.000 0.264 117 G HA3 -0.298 3.220 3.960 -0.737 0.000 0.264 117 G C -0.107 174.954 174.900 0.269 0.000 1.060 117 G CA -0.085 45.107 45.100 0.154 0.000 0.833 117 G HN 0.303 nan 8.290 nan 0.000 0.498 118 E N -1.222 119.088 120.200 0.184 0.000 2.248 118 E HA 0.684 4.592 4.350 -0.737 0.000 0.272 118 E C 0.026 176.659 176.600 0.054 0.000 1.008 118 E CA -0.910 55.613 56.400 0.206 0.000 0.856 118 E CB 1.804 31.575 29.700 0.118 0.000 1.120 118 E HN 0.278 nan 8.360 nan 0.000 0.397 119 L N 3.401 124.576 121.223 -0.081 0.000 2.287 119 L HA 0.464 4.362 4.340 -0.737 0.000 0.287 119 L C -1.402 175.439 176.870 -0.049 0.000 1.022 119 L CA -0.076 54.548 54.840 -0.360 0.000 0.814 119 L CB 0.689 42.055 42.059 -1.156 0.000 1.217 119 L HN 0.495 nan 8.230 nan 0.000 0.420 120 I N 4.693 125.258 120.570 -0.009 0.000 2.339 120 I HA 0.334 4.061 4.170 -0.737 0.000 0.290 120 I C -0.770 175.391 176.117 0.074 0.000 0.994 120 I CA -0.469 60.866 61.300 0.058 0.000 1.191 120 I CB 1.513 39.545 38.000 0.054 0.000 1.343 120 I HN 0.549 nan 8.210 nan 0.000 0.458 121 D N 5.754 126.217 120.400 0.104 0.000 2.344 121 D HA 0.304 4.501 4.640 -0.737 0.000 0.239 121 D C -0.555 175.792 176.300 0.078 0.000 1.064 121 D CA -0.195 53.850 54.000 0.076 0.000 0.829 121 D CB 1.643 42.496 40.800 0.089 0.000 1.129 121 D HN 0.577 nan 8.370 nan 0.000 0.506 122 T N 0.942 115.557 114.554 0.101 0.000 2.885 122 T HA 0.758 4.666 4.350 -0.737 0.000 0.285 122 T C -0.098 174.685 174.700 0.139 0.000 1.019 122 T CA -0.857 61.304 62.100 0.102 0.000 1.010 122 T CB 1.207 70.130 68.868 0.092 0.000 1.022 122 T HN 0.333 nan 8.240 nan 0.000 0.466 123 M N 2.250 121.925 119.600 0.125 0.000 2.263 123 M HA 0.457 4.495 4.480 -0.737 0.000 0.295 123 M C -0.706 175.662 176.300 0.113 0.000 1.028 123 M CA -0.415 54.974 55.300 0.148 0.000 0.921 123 M CB 2.814 35.502 32.600 0.146 0.000 1.601 123 M HN 0.671 nan 8.290 nan 0.000 0.440 124 T N 1.999 116.610 114.554 0.095 0.000 2.856 124 T HA 0.850 4.757 4.350 -0.737 0.000 0.283 124 T C -0.861 173.865 174.700 0.044 0.000 1.008 124 T CA -0.779 61.356 62.100 0.057 0.000 0.997 124 T CB 1.663 70.552 68.868 0.035 0.000 0.992 124 T HN 0.687 nan 8.240 nan 0.000 0.454 125 A N 3.228 126.067 122.820 0.030 0.000 2.410 125 A HA 0.662 4.540 4.320 -0.737 0.000 0.289 125 A C 0.221 177.808 177.584 0.005 0.000 1.200 125 A CA -0.617 51.429 52.037 0.015 0.000 0.751 125 A CB 0.258 19.267 19.000 0.014 0.000 1.161 125 A HN 0.824 nan 8.150 nan 0.000 0.459 126 D N 1.305 121.704 120.400 -0.002 0.000 4.134 126 D HA -0.240 3.957 4.640 -0.737 0.000 0.141 126 D C 0.455 176.754 176.300 -0.001 0.000 0.779 126 D CA 2.390 56.387 54.000 -0.005 0.000 1.126 126 D CB -0.571 40.225 40.800 -0.007 0.000 0.523 126 D HN 0.770 nan 8.370 nan 0.000 0.513 127 D N 0.971 121.371 120.400 -0.000 0.000 2.368 127 D HA 0.200 4.398 4.640 -0.737 0.000 0.218 127 D C 0.217 176.521 176.300 0.007 0.000 1.112 127 D CA 0.042 54.043 54.000 0.002 0.000 0.834 127 D CB 0.028 40.828 40.800 -0.000 0.000 0.953 127 D HN 0.192 nan 8.370 nan 0.000 0.505 128 V N 0.784 120.704 119.914 0.010 0.000 2.417 128 V HA 0.412 4.090 4.120 -0.737 0.000 0.291 128 V C -0.094 176.017 176.094 0.029 0.000 1.024 128 V CA -0.950 61.359 62.300 0.015 0.000 0.861 128 V CB 2.131 33.960 31.823 0.009 0.000 0.985 128 V HN -0.081 nan 8.190 nan 0.000 0.436 129 V N 3.860 123.795 119.914 0.035 0.000 2.495 129 V HA 0.444 4.121 4.120 -0.737 0.000 0.298 129 V C -0.164 175.968 176.094 0.064 0.000 1.031 129 V CA -0.524 61.806 62.300 0.050 0.000 0.871 129 V CB 1.797 33.645 31.823 0.042 0.000 0.988 129 V HN 1.045 nan 8.190 nan 0.000 0.432 130 C N 4.307 123.662 119.300 0.091 0.000 2.382 130 C HA 0.823 4.841 4.460 -0.737 0.000 0.327 130 C C 0.342 175.384 174.990 0.086 0.000 1.250 130 C CA 0.089 59.176 59.018 0.115 0.000 1.707 130 C CB 0.712 28.581 27.740 0.216 0.000 2.272 130 C HN 0.958 nan 8.230 nan 0.000 0.506 131 T N 5.694 120.283 114.554 0.058 0.000 2.824 131 T HA 0.494 4.402 4.350 -0.737 0.000 0.282 131 T C -0.896 173.796 174.700 -0.014 0.000 0.993 131 T CA -0.462 61.657 62.100 0.031 0.000 0.967 131 T CB 1.100 69.984 68.868 0.027 0.000 0.960 131 T HN 0.753 nan 8.240 nan 0.000 0.441 132 K N 1.746 122.128 120.400 -0.030 0.000 2.318 132 K HA 0.811 4.689 4.320 -0.737 0.000 0.249 132 K C -1.287 175.238 176.600 -0.125 0.000 0.942 132 K CA -0.965 55.238 56.287 -0.140 0.000 0.808 132 K CB 2.535 34.923 32.500 -0.187 0.000 1.189 132 K HN 0.262 nan 8.250 nan 0.000 0.428 133 V N 2.836 122.578 119.914 -0.286 0.000 2.656 133 V HA 0.536 4.214 4.120 -0.737 0.000 0.307 133 V C -1.157 174.743 176.094 -0.324 0.000 1.051 133 V CA -0.863 61.349 62.300 -0.148 0.000 0.893 133 V CB 1.080 32.867 31.823 -0.060 0.000 0.999 133 V HN 0.581 nan 8.190 nan 0.000 0.426 134 F N 2.769 122.732 119.950 0.021 0.000 2.593 134 F HA 0.872 4.949 4.527 -0.751 0.000 0.320 134 F C 0.086 176.074 175.800 0.313 0.000 1.060 134 F CA -0.916 57.172 58.000 0.147 0.000 0.940 134 F CB 2.224 41.320 39.000 0.159 0.000 1.268 134 F HN 0.431 nan 8.300 nan 0.000 0.475 135 V N -1.015 119.243 119.914 0.572 0.000 3.102 135 V HA 0.669 4.347 4.120 -0.737 0.000 0.312 135 V C -0.594 175.666 176.094 0.275 0.000 1.135 135 V CA -1.386 61.197 62.300 0.473 0.000 1.022 135 V CB 1.952 33.899 31.823 0.207 0.000 1.056 135 V HN 0.739 nan 8.190 nan 0.000 0.436 136 R N 1.249 121.658 120.500 -0.152 0.000 2.490 136 R HA 0.362 4.260 4.340 -0.737 0.000 0.280 136 R C 0.226 176.398 176.300 -0.213 0.000 1.077 136 R CA -0.281 55.517 56.100 -0.504 0.000 1.065 136 R CB 1.127 31.011 30.300 -0.695 0.000 1.003 136 R HN 0.938 nan 8.270 nan 0.000 0.470 137 E N 0.000 120.082 120.200 -0.197 0.000 2.725 137 E HA 0.000 3.908 4.350 -0.737 0.000 0.291 137 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 137 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440