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 2frs_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENWEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSXXXXT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE 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 0.000 177.366 177.300 0.110 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 N N 1.280 120.040 118.700 0.101 0.000 2.443 2 N HA 0.351 5.089 4.740 -0.003 0.000 0.269 2 N C -0.111 175.559 175.510 0.266 0.000 0.985 2 N CA -0.511 52.655 53.050 0.193 0.000 0.921 2 N CB 0.619 39.175 38.487 0.114 0.000 1.195 2 N HN 0.165 nan 8.380 nan 0.000 0.492 3 F N 0.841 120.959 119.950 0.280 0.000 2.811 3 F HA 0.152 4.677 4.527 -0.003 0.000 0.301 3 F C 1.101 177.189 175.800 0.479 0.000 1.151 3 F CA -0.028 58.207 58.000 0.392 0.000 1.412 3 F CB 0.103 39.342 39.000 0.399 0.000 1.113 3 F HN 0.295 nan 8.300 nan 0.000 0.579 4 S N 0.344 116.304 115.700 0.433 0.000 2.549 4 S HA 0.512 4.980 4.470 -0.003 0.000 0.283 4 S C 0.607 175.353 174.600 0.243 0.000 1.320 4 S CA 0.330 58.711 58.200 0.303 0.000 1.058 4 S CB 0.550 63.830 63.200 0.135 0.000 0.882 4 S HN 0.534 nan 8.310 nan 0.000 0.498 5 G N 2.561 111.470 108.800 0.182 0.000 2.356 5 G HA2 0.145 4.103 3.960 -0.003 0.000 0.300 5 G HA3 0.145 4.103 3.960 -0.003 0.000 0.300 5 G C -1.865 172.947 174.900 -0.146 0.000 1.331 5 G CA -1.187 43.835 45.100 -0.129 0.000 0.905 5 G HN 0.619 nan 8.290 nan 0.000 0.587 6 N N -0.424 118.091 118.700 -0.308 0.000 2.421 6 N HA 0.619 5.357 4.740 -0.003 0.000 0.285 6 N C -1.261 174.033 175.510 -0.359 0.000 1.027 6 N CA -0.299 52.644 53.050 -0.178 0.000 0.918 6 N CB 1.334 39.764 38.487 -0.095 0.000 1.152 6 N HN 0.491 nan 8.380 nan 0.000 0.485 7 W N 1.246 122.552 121.300 0.010 0.000 2.702 7 W HA 0.569 5.229 4.660 0.000 0.000 0.331 7 W C -0.022 176.569 176.519 0.120 0.000 1.049 7 W CA -0.739 56.630 57.345 0.041 0.000 1.230 7 W CB 1.148 30.565 29.460 -0.072 0.000 1.408 7 W HN 0.235 nan 8.180 nan 0.000 0.492 8 K N 3.716 124.341 120.400 0.375 0.000 2.339 8 K HA 0.573 4.891 4.320 -0.003 0.000 0.264 8 K C -0.747 176.020 176.600 0.278 0.000 0.986 8 K CA -1.016 55.428 56.287 0.261 0.000 0.866 8 K CB 1.321 33.896 32.500 0.124 0.000 1.103 8 K HN 0.724 nan 8.250 nan 0.000 0.441 9 I N 3.220 123.898 120.570 0.179 0.000 2.710 9 I HA 0.126 4.294 4.170 -0.003 0.000 0.286 9 I C 1.109 177.160 176.117 -0.109 0.000 1.181 9 I CA 0.332 61.529 61.300 -0.171 0.000 1.430 9 I CB 0.652 38.479 38.000 -0.287 0.000 1.367 9 I HN 0.812 nan 8.210 nan 0.000 0.577 10 I N 3.976 124.456 120.570 -0.150 0.000 4.456 10 I HA 0.452 4.620 4.170 -0.003 0.000 0.329 10 I C 0.520 176.581 176.117 -0.094 0.000 1.313 10 I CA -0.341 60.913 61.300 -0.077 0.000 1.205 10 I CB 0.187 38.175 38.000 -0.020 0.000 1.179 10 I HN 0.481 nan 8.210 nan 0.000 0.419 11 R N 0.724 121.133 120.500 -0.152 0.000 2.643 11 R HA 0.659 4.997 4.340 -0.003 0.000 0.269 11 R C -1.595 174.613 176.300 -0.154 0.000 1.037 11 R CA -0.380 55.651 56.100 -0.114 0.000 0.894 11 R CB 2.284 32.541 30.300 -0.072 0.000 1.238 11 R HN 0.165 nan 8.270 nan 0.000 0.459 12 S N 0.741 116.384 115.700 -0.095 0.000 2.536 12 S HA 0.682 5.150 4.470 -0.003 0.000 0.271 12 S C -1.737 172.860 174.600 -0.005 0.000 1.134 12 S CA -0.107 58.047 58.200 -0.076 0.000 0.897 12 S CB 1.768 64.906 63.200 -0.104 0.000 1.094 12 S HN 0.706 nan 8.310 nan 0.000 0.473 13 E N 1.503 121.720 120.200 0.028 0.000 2.314 13 E HA 0.640 4.988 4.350 -0.003 0.000 0.272 13 E C 0.035 176.695 176.600 0.099 0.000 0.884 13 E CA -0.430 56.003 56.400 0.056 0.000 0.753 13 E CB 0.833 30.555 29.700 0.036 0.000 1.213 13 E HN 0.945 nan 8.360 nan 0.000 0.432 14 N N -0.415 118.347 118.700 0.102 0.000 2.800 14 N HA -0.202 4.536 4.740 -0.003 0.000 0.250 14 N C 0.930 176.536 175.510 0.159 0.000 1.078 14 N CA 1.002 54.111 53.050 0.099 0.000 0.804 14 N CB -0.989 37.541 38.487 0.072 0.000 1.135 14 N HN 0.842 nan 8.380 nan 0.000 0.565 15 W N 1.531 122.828 121.300 -0.005 0.000 2.354 15 W HA -0.168 4.490 4.660 -0.002 0.000 0.315 15 W C 1.937 178.455 176.519 -0.002 0.000 1.206 15 W CA 1.935 59.278 57.345 -0.003 0.000 1.290 15 W CB -0.213 29.243 29.460 -0.007 0.000 1.152 15 W HN 0.281 nan 8.180 nan 0.000 0.489 16 E N 0.472 120.594 120.200 -0.131 0.000 2.110 16 E HA -0.310 4.038 4.350 -0.003 0.000 0.193 16 E C 1.974 178.449 176.600 -0.208 0.000 0.988 16 E CA 1.741 57.980 56.400 -0.268 0.000 0.804 16 E CB -0.215 29.423 29.700 -0.103 0.000 0.745 16 E HN 0.133 nan 8.360 nan 0.000 0.458 17 E N 0.426 120.565 120.200 -0.102 0.000 2.110 17 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 17 E C 1.945 178.487 176.600 -0.096 0.000 0.988 17 E CA 0.762 57.117 56.400 -0.075 0.000 0.804 17 E CB -0.317 29.368 29.700 -0.026 0.000 0.745 17 E HN 0.281 nan 8.360 nan 0.000 0.458 18 L N 0.187 121.346 121.223 -0.106 0.000 2.012 18 L HA -0.142 4.196 4.340 -0.003 0.000 0.210 18 L C 2.122 178.879 176.870 -0.189 0.000 1.073 18 L CA 1.771 56.546 54.840 -0.109 0.000 0.748 18 L CB -0.559 41.468 42.059 -0.054 0.000 0.891 18 L HN 0.269 nan 8.230 nan 0.000 0.431 19 L N -0.706 120.311 121.223 -0.344 0.000 2.083 19 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 19 L C 2.643 179.394 176.870 -0.198 0.000 1.083 19 L CA 1.552 56.191 54.840 -0.335 0.000 0.752 19 L CB -0.646 41.108 42.059 -0.509 0.000 0.899 19 L HN 0.340 nan 8.230 nan 0.000 0.433 20 K N 0.467 120.765 120.400 -0.171 0.000 2.026 20 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 20 K C 1.985 178.535 176.600 -0.082 0.000 1.048 20 K CA 1.837 58.057 56.287 -0.111 0.000 0.929 20 K CB -0.038 32.407 32.500 -0.091 0.000 0.713 20 K HN 0.293 nan 8.250 nan 0.000 0.439 21 V N -0.724 119.144 119.914 -0.076 0.000 2.970 21 V HA -0.065 4.053 4.120 -0.003 0.000 0.260 21 V C 1.661 177.723 176.094 -0.053 0.000 1.100 21 V CA 1.188 63.456 62.300 -0.054 0.000 1.122 21 V CB -0.477 31.321 31.823 -0.041 0.000 0.721 21 V HN 0.204 nan 8.190 nan 0.000 0.483 22 L N 1.201 122.384 121.223 -0.068 0.000 2.554 22 L HA 0.416 4.754 4.340 -0.003 0.000 0.226 22 L C 1.936 178.772 176.870 -0.057 0.000 1.137 22 L CA 0.836 55.639 54.840 -0.060 0.000 0.863 22 L CB -0.448 41.567 42.059 -0.072 0.000 0.985 22 L HN 0.634 nan 8.230 nan 0.000 0.451 23 G N -0.096 108.668 108.800 -0.060 0.000 2.141 23 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.231 23 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.231 23 G C 0.182 175.049 174.900 -0.056 0.000 0.984 23 G CA -0.083 44.986 45.100 -0.051 0.000 0.660 23 G HN 0.068 nan 8.290 nan 0.000 0.525 24 V N 1.896 121.764 119.914 -0.076 0.000 2.521 24 V HA 0.344 4.461 4.120 -0.003 0.000 0.286 24 V C 1.073 177.126 176.094 -0.070 0.000 1.034 24 V CA -0.067 62.186 62.300 -0.078 0.000 1.045 24 V CB 0.583 32.336 31.823 -0.116 0.000 0.974 24 V HN 0.746 nan 8.190 nan 0.000 0.480 25 N N 4.244 122.913 118.700 -0.051 0.000 2.371 25 N HA 0.075 4.813 4.740 -0.003 0.000 0.243 25 N C 0.757 176.240 175.510 -0.046 0.000 1.287 25 N CA 0.008 53.032 53.050 -0.042 0.000 0.911 25 N CB 0.893 39.362 38.487 -0.029 0.000 1.142 25 N HN 0.250 nan 8.380 nan 0.000 0.451 26 V N 1.299 121.190 119.914 -0.037 0.000 2.427 26 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 26 V C 2.043 178.121 176.094 -0.027 0.000 1.051 26 V CA 1.912 64.190 62.300 -0.036 0.000 1.048 26 V CB -0.774 31.032 31.823 -0.027 0.000 0.666 26 V HN 0.860 nan 8.190 nan 0.000 0.456 27 M N -0.738 118.850 119.600 -0.019 0.000 2.067 27 M HA -0.182 4.296 4.480 -0.003 0.000 0.260 27 M C 2.026 178.320 176.300 -0.010 0.000 1.069 27 M CA 2.279 57.573 55.300 -0.011 0.000 1.117 27 M CB -0.226 32.369 32.600 -0.007 0.000 1.334 27 M HN 0.347 nan 8.290 nan 0.000 0.407 28 L N -0.353 120.859 121.223 -0.018 0.000 2.141 28 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 28 L C 2.652 179.504 176.870 -0.029 0.000 1.094 28 L CA 1.043 55.873 54.840 -0.017 0.000 0.763 28 L CB -0.679 41.366 42.059 -0.023 0.000 0.908 28 L HN 0.352 nan 8.230 nan 0.000 0.437 29 R N 0.078 120.543 120.500 -0.058 0.000 2.081 29 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 29 R C 2.243 178.523 176.300 -0.033 0.000 1.131 29 R CA 0.989 57.033 56.100 -0.093 0.000 0.960 29 R CB -0.226 30.004 30.300 -0.117 0.000 0.856 29 R HN 0.243 nan 8.270 nan 0.000 0.436 30 K N 0.750 121.145 120.400 -0.009 0.000 2.148 30 K HA -0.052 4.266 4.320 -0.003 0.000 0.204 30 K C 2.071 178.698 176.600 0.045 0.000 1.050 30 K CA 0.968 57.268 56.287 0.021 0.000 0.942 30 K CB -0.243 32.265 32.500 0.013 0.000 0.724 30 K HN 0.250 nan 8.250 nan 0.000 0.446 31 I N 1.066 121.659 120.570 0.039 0.000 2.179 31 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 31 I C 2.376 178.551 176.117 0.097 0.000 1.088 31 I CA 1.237 62.569 61.300 0.054 0.000 1.357 31 I CB -0.340 37.684 38.000 0.040 0.000 1.051 31 I HN 0.042 nan 8.210 nan 0.000 0.409 32 A N 0.156 123.047 122.820 0.118 0.000 1.969 32 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 32 A C 2.417 180.252 177.584 0.418 0.000 1.169 32 A CA 1.411 53.602 52.037 0.256 0.000 0.635 32 A CB -0.845 18.278 19.000 0.206 0.000 0.810 32 A HN 0.240 nan 8.150 nan 0.000 0.445 33 V N -0.071 120.021 119.914 0.297 0.000 2.295 33 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 33 V C 3.073 179.271 176.094 0.174 0.000 1.049 33 V CA 1.991 64.468 62.300 0.296 0.000 1.024 33 V CB -1.272 30.655 31.823 0.173 0.000 0.648 33 V HN 0.623 nan 8.190 nan 0.000 0.447 34 A N 0.105 122.996 122.820 0.119 0.000 1.865 34 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 34 A C 2.441 180.065 177.584 0.067 0.000 1.191 34 A CA 2.412 54.495 52.037 0.075 0.000 0.623 34 A CB -0.995 18.040 19.000 0.058 0.000 0.826 34 A HN 0.606 nan 8.150 nan 0.000 0.444 35 A N -0.517 122.355 122.820 0.087 0.000 1.978 35 A HA 0.171 4.489 4.320 -0.003 0.000 0.220 35 A C 2.317 179.909 177.584 0.013 0.000 1.170 35 A CA 2.034 54.107 52.037 0.059 0.000 0.636 35 A CB -0.786 18.265 19.000 0.084 0.000 0.810 35 A HN 1.169 nan 8.150 nan 0.000 0.448 36 A N 0.018 122.839 122.820 0.001 0.000 2.208 36 A HA 0.178 4.496 4.320 -0.003 0.000 0.209 36 A C 2.221 179.729 177.584 -0.127 0.000 1.161 36 A CA 1.323 53.254 52.037 -0.176 0.000 0.782 36 A CB -0.653 18.042 19.000 -0.509 0.000 0.816 36 A HN 0.849 nan 8.150 nan 0.000 0.477 37 S N 0.106 115.782 115.700 -0.039 0.000 2.402 37 S HA -0.101 4.367 4.470 -0.003 0.000 0.229 37 S C 1.012 175.592 174.600 -0.033 0.000 1.021 37 S CA 1.364 59.548 58.200 -0.028 0.000 0.974 37 S CB -0.164 63.040 63.200 0.006 0.000 0.800 37 S HN 0.604 nan 8.310 nan 0.000 0.484 38 K N 1.721 122.108 120.400 -0.022 0.000 3.200 38 K HA 0.413 4.731 4.320 -0.003 0.000 0.179 38 K C -3.109 173.495 176.600 0.007 0.000 1.153 38 K CA -1.275 55.008 56.287 -0.006 0.000 0.836 38 K CB 0.647 33.148 32.500 0.002 0.000 1.051 38 K HN 0.164 nan 8.250 nan 0.000 0.594 39 P HA 0.416 nan 4.420 nan 0.000 0.276 39 P C -0.799 176.531 177.300 0.050 0.000 1.261 39 P CA -0.664 62.446 63.100 0.017 0.000 0.800 39 P CB 1.326 33.026 31.700 0.000 0.000 1.066 40 A N 0.713 123.557 122.820 0.040 0.000 2.304 40 A HA 0.567 4.885 4.320 -0.003 0.000 0.323 40 A C -0.633 176.977 177.584 0.044 0.000 1.195 40 A CA -0.614 51.456 52.037 0.054 0.000 0.826 40 A CB 0.796 19.820 19.000 0.040 0.000 1.184 40 A HN 0.308 nan 8.150 nan 0.000 0.496 41 V N 2.563 122.520 119.914 0.072 0.000 2.487 41 V HA 0.445 4.563 4.120 -0.003 0.000 0.298 41 V C -0.134 176.029 176.094 0.115 0.000 1.028 41 V CA -0.466 61.851 62.300 0.028 0.000 0.860 41 V CB 1.524 33.300 31.823 -0.079 0.000 0.991 41 V HN 0.980 nan 8.190 nan 0.000 0.427 42 E N 4.875 125.121 120.200 0.076 0.000 2.199 42 E HA 0.653 5.001 4.350 -0.003 0.000 0.265 42 E C -1.554 175.128 176.600 0.137 0.000 0.882 42 E CA -0.578 55.907 56.400 0.141 0.000 0.759 42 E CB 1.744 31.528 29.700 0.139 0.000 1.148 42 E HN 0.640 nan 8.360 nan 0.000 0.412 43 I N 3.843 124.570 120.570 0.262 0.000 2.509 43 I HA 0.352 4.520 4.170 -0.003 0.000 0.293 43 I C -0.393 175.878 176.117 0.257 0.000 1.020 43 I CA -0.831 60.620 61.300 0.251 0.000 1.088 43 I CB 2.003 40.208 38.000 0.342 0.000 1.267 43 I HN 0.324 nan 8.210 nan 0.000 0.430 44 K N 6.418 126.953 120.400 0.225 0.000 2.483 44 K HA 0.356 4.674 4.320 -0.003 0.000 0.256 44 K C -1.101 175.454 176.600 -0.075 0.000 0.961 44 K CA -0.547 55.802 56.287 0.103 0.000 0.873 44 K CB 1.501 34.056 32.500 0.091 0.000 1.107 44 K HN 0.618 nan 8.250 nan 0.000 0.432 45 Q N 3.808 123.509 119.800 -0.165 0.000 2.307 45 Q HA 0.186 4.524 4.340 -0.003 0.000 0.262 45 Q C -1.197 174.626 176.000 -0.294 0.000 0.961 45 Q CA -0.407 55.089 55.803 -0.513 0.000 0.882 45 Q CB 1.339 29.760 28.738 -0.528 0.000 1.264 45 Q HN 0.586 nan 8.270 nan 0.000 0.446 46 E N 3.570 123.576 120.200 -0.324 0.000 2.489 46 E HA 0.307 4.655 4.350 -0.003 0.000 0.232 46 E C 0.213 176.730 176.600 -0.139 0.000 0.990 46 E CA -0.047 56.252 56.400 -0.169 0.000 0.768 46 E CB 1.169 30.794 29.700 -0.125 0.000 1.270 46 E HN 1.037 nan 8.360 nan 0.000 0.423 47 G N 3.680 112.429 108.800 -0.085 0.000 2.596 47 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.304 47 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.304 47 G C 0.590 175.544 174.900 0.090 0.000 1.189 47 G CA 0.486 45.594 45.100 0.013 0.000 0.986 47 G HN 0.551 nan 8.290 nan 0.000 0.548 48 D N 1.502 122.005 120.400 0.171 0.000 2.349 48 D HA 0.233 4.871 4.640 -0.003 0.000 0.224 48 D C 1.104 177.513 176.300 0.182 0.000 1.029 48 D CA 1.111 55.304 54.000 0.321 0.000 0.879 48 D CB 0.002 40.988 40.800 0.309 0.000 0.906 48 D HN 0.327 nan 8.370 nan 0.000 0.528 49 T N 0.500 115.023 114.554 -0.052 0.000 2.799 49 T HA 0.417 4.765 4.350 -0.003 0.000 0.286 49 T C -0.342 174.106 174.700 -0.420 0.000 0.973 49 T CA -0.283 61.729 62.100 -0.146 0.000 1.035 49 T CB 0.782 69.582 68.868 -0.114 0.000 0.932 49 T HN -0.211 nan 8.240 nan 0.000 0.469 50 F N 2.123 121.737 119.950 -0.560 0.000 2.565 50 F HA 0.512 5.037 4.527 -0.004 0.000 0.313 50 F C -0.616 174.892 175.800 -0.487 0.000 1.091 50 F CA -1.219 56.387 58.000 -0.658 0.000 0.915 50 F CB 1.707 39.898 39.000 -1.348 0.000 1.208 50 F HN 0.519 nan 8.300 nan 0.000 0.453 51 Y N 4.363 124.550 120.300 -0.189 0.000 2.350 51 Y HA 0.778 5.325 4.550 -0.004 0.000 0.338 51 Y C -1.439 174.448 175.900 -0.021 0.000 0.961 51 Y CA -1.245 56.791 58.100 -0.106 0.000 1.100 51 Y CB 1.055 39.468 38.460 -0.078 0.000 1.179 51 Y HN 0.456 nan 8.280 nan 0.000 0.454 52 I N 6.428 126.685 120.570 -0.522 0.000 2.478 52 I HA 0.542 4.710 4.170 -0.003 0.000 0.287 52 I C -0.823 174.926 176.117 -0.612 0.000 1.042 52 I CA -0.840 60.202 61.300 -0.430 0.000 1.067 52 I CB 1.545 39.425 38.000 -0.200 0.000 1.233 52 I HN 0.696 nan 8.210 nan 0.000 0.431 53 K N 3.224 123.304 120.400 -0.534 0.000 2.358 53 K HA 0.775 5.093 4.320 -0.003 0.000 0.260 53 K C -0.589 175.910 176.600 -0.168 0.000 0.956 53 K CA -0.607 55.471 56.287 -0.347 0.000 0.834 53 K CB 1.556 33.909 32.500 -0.244 0.000 1.102 53 K HN 0.588 nan 8.250 nan 0.000 0.431 54 T N 1.754 116.227 114.554 -0.135 0.000 2.792 54 T HA 0.651 4.999 4.350 -0.003 0.000 0.280 54 T C -0.022 174.649 174.700 -0.049 0.000 0.990 54 T CA -0.281 61.763 62.100 -0.094 0.000 0.960 54 T CB 1.003 69.796 68.868 -0.125 0.000 0.939 54 T HN 0.882 nan 8.240 nan 0.000 0.439 61 T N 0.793 115.341 114.554 -0.010 0.000 2.807 61 T HA 0.811 5.159 4.350 -0.003 0.000 0.279 61 T C -0.734 173.935 174.700 -0.051 0.000 0.993 61 T CA -0.833 61.258 62.100 -0.015 0.000 0.970 61 T CB 1.992 70.847 68.868 -0.022 0.000 0.950 61 T HN 0.525 nan 8.240 nan 0.000 0.441 62 E N 2.000 122.182 120.200 -0.030 0.000 2.256 62 E HA 0.686 5.034 4.350 -0.003 0.000 0.267 62 E C -0.534 176.052 176.600 -0.024 0.000 0.892 62 E CA -1.070 55.276 56.400 -0.090 0.000 0.775 62 E CB 2.386 32.096 29.700 0.016 0.000 1.207 62 E HN 0.843 nan 8.360 nan 0.000 0.420 63 I N -0.754 119.775 120.570 -0.069 0.000 2.730 63 I HA 0.578 4.746 4.170 -0.003 0.000 0.298 63 I C -1.020 175.115 176.117 0.030 0.000 1.089 63 I CA -0.910 60.430 61.300 0.068 0.000 1.041 63 I CB 2.106 40.225 38.000 0.198 0.000 1.235 63 I HN 0.219 nan 8.210 nan 0.000 0.423 64 N N 5.385 124.117 118.700 0.053 0.000 2.399 64 N HA 0.637 5.375 4.740 -0.003 0.000 0.284 64 N C -1.542 173.883 175.510 -0.140 0.000 1.025 64 N CA -0.244 52.797 53.050 -0.015 0.000 0.885 64 N CB 2.415 40.944 38.487 0.070 0.000 1.339 64 N HN 0.707 nan 8.380 nan 0.000 0.487 65 F N -0.541 119.211 119.950 -0.331 0.000 2.668 65 F HA 0.575 5.100 4.527 -0.003 0.000 0.309 65 F C -0.944 174.759 175.800 -0.161 0.000 1.117 65 F CA -1.146 56.553 58.000 -0.501 0.000 0.951 65 F CB 1.739 39.932 39.000 -1.344 0.000 1.323 65 F HN 0.036 nan 8.300 nan 0.000 0.451 66 K N 2.160 122.633 120.400 0.122 0.000 2.270 66 K HA 0.646 4.964 4.320 -0.003 0.000 0.255 66 K C -1.260 175.486 176.600 0.243 0.000 0.936 66 K CA -0.872 55.500 56.287 0.141 0.000 0.809 66 K CB 2.175 34.730 32.500 0.091 0.000 1.131 66 K HN 0.745 nan 8.250 nan 0.000 0.427 67 V N 3.210 123.254 119.914 0.217 0.000 2.617 67 V HA 0.086 4.204 4.120 -0.003 0.000 0.304 67 V C 1.372 177.507 176.094 0.067 0.000 1.040 67 V CA 1.642 63.976 62.300 0.057 0.000 1.149 67 V CB 0.480 32.228 31.823 -0.124 0.000 0.914 67 V HN 1.169 nan 8.190 nan 0.000 0.487 68 G N 3.636 112.449 108.800 0.021 0.000 2.176 68 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.253 68 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.253 68 G C -0.052 174.882 174.900 0.057 0.000 0.979 68 G CA 0.177 45.298 45.100 0.034 0.000 0.641 68 G HN 0.710 nan 8.290 nan 0.000 0.530 69 E N 0.738 120.996 120.200 0.097 0.000 2.224 69 E HA 0.398 4.746 4.350 -0.003 0.000 0.265 69 E C 0.107 176.817 176.600 0.183 0.000 0.878 69 E CA -0.669 55.802 56.400 0.117 0.000 0.759 69 E CB 1.300 31.073 29.700 0.122 0.000 1.164 69 E HN 0.628 nan 8.360 nan 0.000 0.414 70 E N 3.684 123.959 120.200 0.125 0.000 2.392 70 E HA 0.278 4.626 4.350 -0.003 0.000 0.264 70 E C -0.697 176.045 176.600 0.238 0.000 1.024 70 E CA -0.265 56.202 56.400 0.112 0.000 0.903 70 E CB 0.395 30.096 29.700 0.002 0.000 0.963 70 E HN 0.369 nan 8.360 nan 0.000 0.432 71 F N -0.829 119.121 119.950 -0.000 0.000 2.692 71 F HA 0.555 5.081 4.527 -0.003 0.000 0.320 71 F C -0.879 174.933 175.800 0.019 0.000 1.123 71 F CA -1.457 56.564 58.000 0.035 0.000 0.961 71 F CB 1.467 40.523 39.000 0.093 0.000 1.383 71 F HN 0.493 nan 8.300 nan 0.000 0.483 72 E N 0.969 121.245 120.200 0.126 0.000 2.166 72 E HA 0.421 4.769 4.350 -0.003 0.000 0.275 72 E C -1.073 175.579 176.600 0.087 0.000 0.941 72 E CA -0.380 56.016 56.400 -0.008 0.000 0.784 72 E CB 1.698 31.425 29.700 0.045 0.000 1.115 72 E HN 0.861 nan 8.360 nan 0.000 0.399 73 E N 1.522 121.703 120.200 -0.032 0.000 2.334 73 E HA 0.587 4.935 4.350 -0.003 0.000 0.200 73 E C -0.865 175.746 176.600 0.020 0.000 0.855 73 E CA -0.876 55.567 56.400 0.071 0.000 0.882 73 E CB 0.347 30.149 29.700 0.171 0.000 1.993 73 E HN 0.391 nan 8.360 nan 0.000 0.412 74 Q N 0.396 120.218 119.800 0.036 0.000 2.451 74 Q HA 0.537 4.875 4.340 -0.003 0.000 0.281 74 Q C -0.071 175.949 176.000 0.034 0.000 1.099 74 Q CA -0.489 55.328 55.803 0.023 0.000 0.806 74 Q CB 1.154 29.910 28.738 0.030 0.000 1.419 74 Q HN 0.689 nan 8.270 nan 0.000 0.427 75 T N -1.960 112.609 114.554 0.026 0.000 2.748 75 T HA 0.239 4.587 4.350 -0.003 0.000 0.304 75 T C 1.235 175.970 174.700 0.059 0.000 1.041 75 T CA 0.350 62.475 62.100 0.043 0.000 1.033 75 T CB 0.647 69.528 68.868 0.020 0.000 0.995 75 T HN 1.238 nan 8.240 nan 0.000 0.536 76 V N 1.257 121.219 119.914 0.081 0.000 2.594 76 V HA -0.102 4.016 4.120 -0.003 0.000 0.253 76 V C 1.964 178.104 176.094 0.076 0.000 1.069 76 V CA 2.434 64.808 62.300 0.124 0.000 1.082 76 V CB -0.969 30.957 31.823 0.172 0.000 0.680 76 V HN 1.035 nan 8.190 nan 0.000 0.469 77 D N -1.160 119.251 120.400 0.019 0.000 2.328 77 D HA 0.192 4.830 4.640 -0.003 0.000 0.221 77 D C 1.388 177.692 176.300 0.007 0.000 1.072 77 D CA 0.874 54.868 54.000 -0.010 0.000 0.850 77 D CB 0.306 41.082 40.800 -0.040 0.000 0.922 77 D HN 0.615 nan 8.370 nan 0.000 0.516 78 G N 0.941 109.755 108.800 0.023 0.000 2.144 78 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.218 78 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 78 G C 0.051 174.958 174.900 0.012 0.000 0.988 78 G CA -0.442 44.671 45.100 0.022 0.000 0.659 78 G HN 0.395 nan 8.290 nan 0.000 0.522 79 R N 0.842 121.345 120.500 0.006 0.000 2.308 79 R HA 0.434 4.772 4.340 -0.003 0.000 0.305 79 R C -2.539 173.758 176.300 -0.004 0.000 1.053 79 R CA -1.763 54.336 56.100 -0.002 0.000 0.957 79 R CB 0.712 31.007 30.300 -0.009 0.000 1.022 79 R HN 0.081 nan 8.270 nan 0.000 0.461 80 P HA -0.055 nan 4.420 nan 0.000 0.265 80 P C -0.545 176.736 177.300 -0.031 0.000 1.193 80 P CA -0.170 62.923 63.100 -0.012 0.000 0.765 80 P CB 0.462 32.157 31.700 -0.008 0.000 0.823 81 C N 1.130 120.398 119.300 -0.052 0.000 3.241 81 C HA 0.769 5.227 4.460 -0.003 0.000 0.312 81 C C -0.814 174.092 174.990 -0.141 0.000 1.350 81 C CA -1.132 57.834 59.018 -0.088 0.000 1.415 81 C CB 1.443 29.128 27.740 -0.092 0.000 1.770 81 C HN 0.295 nan 8.230 nan 0.000 0.466 82 K N 1.202 121.504 120.400 -0.164 0.000 2.159 82 K HA 0.770 5.088 4.320 -0.003 0.000 0.266 82 K C -0.377 176.017 176.600 -0.343 0.000 0.975 82 K CA 0.167 56.316 56.287 -0.229 0.000 0.865 82 K CB 1.367 33.777 32.500 -0.149 0.000 1.087 82 K HN 0.908 nan 8.250 nan 0.000 0.446 83 S N 2.572 117.908 115.700 -0.607 0.000 2.566 83 S HA 0.701 5.169 4.470 -0.003 0.000 0.298 83 S C -1.711 172.530 174.600 -0.599 0.000 1.083 83 S CA -0.746 57.002 58.200 -0.753 0.000 0.978 83 S CB 1.272 63.735 63.200 -1.229 0.000 1.073 83 S HN 0.454 nan 8.310 nan 0.000 0.491 84 L N 2.821 123.808 121.223 -0.394 0.000 2.528 84 L HA 0.619 4.957 4.340 -0.003 0.000 0.267 84 L C -1.476 175.219 176.870 -0.293 0.000 0.961 84 L CA -0.379 54.338 54.840 -0.206 0.000 0.866 84 L CB 1.451 43.414 42.059 -0.160 0.000 1.248 84 L HN 0.465 nan 8.230 nan 0.000 0.404 85 V N 4.928 124.684 119.914 -0.264 0.000 2.481 85 V HA 0.614 4.732 4.120 -0.003 0.000 0.286 85 V C -0.051 175.830 176.094 -0.354 0.000 1.042 85 V CA -0.627 61.390 62.300 -0.472 0.000 0.928 85 V CB 1.674 33.099 31.823 -0.662 0.000 0.986 85 V HN 0.731 nan 8.190 nan 0.000 0.462 86 K N 2.573 122.746 120.400 -0.379 0.000 2.477 86 K HA 0.433 4.751 4.320 -0.003 0.000 0.255 86 K C -1.579 174.871 176.600 -0.250 0.000 0.952 86 K CA -0.665 55.471 56.287 -0.252 0.000 0.826 86 K CB 2.420 34.846 32.500 -0.123 0.000 1.331 86 K HN 0.569 nan 8.250 nan 0.000 0.437 87 W N 2.142 123.433 121.300 -0.014 0.000 2.304 87 W HA 0.096 4.753 4.660 -0.004 0.000 0.313 87 W C 1.424 177.946 176.519 0.004 0.000 1.323 87 W CA 0.082 57.434 57.345 0.011 0.000 1.223 87 W CB 0.717 30.207 29.460 0.050 0.000 1.237 87 W HN 0.799 nan 8.180 nan 0.000 0.535 88 E N 1.924 122.287 120.200 0.272 0.000 2.122 88 E HA -0.064 4.284 4.350 -0.003 0.000 0.190 88 E C 0.581 177.287 176.600 0.176 0.000 0.977 88 E CA 1.111 57.610 56.400 0.165 0.000 0.820 88 E CB 0.348 30.114 29.700 0.111 0.000 0.770 88 E HN 0.390 nan 8.360 nan 0.000 0.462 89 S N -1.263 114.579 115.700 0.237 0.000 2.705 89 S HA 0.105 4.573 4.470 -0.003 0.000 0.280 89 S C 0.667 175.314 174.600 0.079 0.000 1.174 89 S CA -0.363 57.920 58.200 0.138 0.000 0.823 89 S CB 1.053 64.313 63.200 0.100 0.000 1.162 89 S HN 0.245 nan 8.310 nan 0.000 0.487 90 E N 0.816 120.966 120.200 -0.082 0.000 2.209 90 E HA -0.185 4.163 4.350 -0.003 0.000 0.196 90 E C 0.825 177.351 176.600 -0.124 0.000 0.993 90 E CA 1.510 57.750 56.400 -0.267 0.000 0.819 90 E CB -0.297 29.293 29.700 -0.183 0.000 0.745 90 E HN 0.585 nan 8.360 nan 0.000 0.477 91 N N 0.082 118.835 118.700 0.088 0.000 2.236 91 N HA 0.050 4.788 4.740 -0.003 0.000 0.196 91 N C -0.494 175.283 175.510 0.445 0.000 1.114 91 N CA 0.136 53.311 53.050 0.209 0.000 0.859 91 N CB 0.733 39.279 38.487 0.098 0.000 0.982 91 N HN 0.047 nan 8.380 nan 0.000 0.493 92 K N 1.592 122.304 120.400 0.520 0.000 2.553 92 K HA 0.283 4.601 4.320 -0.003 0.000 0.250 92 K C -1.129 175.742 176.600 0.451 0.000 0.953 92 K CA -0.493 56.069 56.287 0.460 0.000 0.800 92 K CB 1.625 34.279 32.500 0.257 0.000 1.243 92 K HN -0.070 nan 8.250 nan 0.000 0.435 93 M N 1.844 121.559 119.600 0.191 0.000 2.578 93 M HA 0.656 5.134 4.480 -0.003 0.000 0.321 93 M C -1.405 174.764 176.300 -0.217 0.000 1.182 93 M CA -0.892 54.298 55.300 -0.183 0.000 0.965 93 M CB 2.045 34.244 32.600 -0.669 0.000 1.694 93 M HN 0.184 nan 8.290 nan 0.000 0.461 94 V N 1.812 121.517 119.914 -0.347 0.000 2.638 94 V HA 0.464 4.582 4.120 -0.003 0.000 0.306 94 V C -1.215 174.509 176.094 -0.617 0.000 1.052 94 V CA -0.679 61.391 62.300 -0.383 0.000 0.885 94 V CB 1.763 33.463 31.823 -0.205 0.000 0.999 94 V HN 1.087 nan 8.190 nan 0.000 0.424 95 C N 5.970 124.727 119.300 -0.904 0.000 2.319 95 C HA 0.700 5.158 4.460 -0.003 0.000 0.323 95 C C 0.031 174.599 174.990 -0.704 0.000 1.277 95 C CA -0.461 57.912 59.018 -1.075 0.000 1.517 95 C CB 0.315 26.758 27.740 -2.162 0.000 2.206 95 C HN 1.006 nan 8.230 nan 0.000 0.486 96 E N 5.348 125.262 120.200 -0.478 0.000 2.231 96 E HA 0.484 4.832 4.350 -0.003 0.000 0.277 96 E C -1.219 175.197 176.600 -0.306 0.000 0.999 96 E CA -0.442 55.769 56.400 -0.317 0.000 0.827 96 E CB 1.436 30.998 29.700 -0.228 0.000 1.101 96 E HN 0.770 nan 8.360 nan 0.000 0.393 97 Q N 0.288 119.956 119.800 -0.221 0.000 2.365 97 Q HA 0.594 4.932 4.340 -0.003 0.000 0.269 97 Q C -0.788 175.130 176.000 -0.137 0.000 1.061 97 Q CA -0.839 54.851 55.803 -0.188 0.000 0.816 97 Q CB 2.192 30.852 28.738 -0.130 0.000 1.325 97 Q HN 0.670 nan 8.270 nan 0.000 0.446 98 K N 2.123 122.443 120.400 -0.134 0.000 2.507 98 K HA 0.462 4.780 4.320 -0.003 0.000 0.251 98 K C -0.871 175.679 176.600 -0.083 0.000 0.943 98 K CA -0.647 55.582 56.287 -0.097 0.000 0.794 98 K CB 0.975 33.419 32.500 -0.093 0.000 1.188 98 K HN 0.618 nan 8.250 nan 0.000 0.428 99 L N 2.812 123.998 121.223 -0.062 0.000 2.483 99 L HA 0.146 4.484 4.340 -0.003 0.000 0.276 99 L C 1.739 178.581 176.870 -0.047 0.000 1.213 99 L CA -0.259 54.551 54.840 -0.050 0.000 0.843 99 L CB 0.529 42.566 42.059 -0.037 0.000 1.107 99 L HN 0.764 nan 8.230 nan 0.000 0.487 100 L N 2.199 123.398 121.223 -0.041 0.000 2.156 100 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 100 L C 0.997 177.852 176.870 -0.025 0.000 1.095 100 L CA 1.198 56.018 54.840 -0.033 0.000 0.770 100 L CB -0.541 41.502 42.059 -0.026 0.000 0.914 100 L HN 0.747 nan 8.230 nan 0.000 0.439 101 K N 0.050 120.436 120.400 -0.023 0.000 2.535 101 K HA 0.578 4.896 4.320 -0.003 0.000 0.251 101 K C 0.014 176.602 176.600 -0.019 0.000 0.942 101 K CA -0.024 56.252 56.287 -0.018 0.000 0.798 101 K CB 1.095 33.587 32.500 -0.014 0.000 1.267 101 K HN 0.273 nan 8.250 nan 0.000 0.434 102 G N 0.775 109.564 108.800 -0.018 0.000 2.632 102 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.224 102 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.224 102 G C -0.444 174.443 174.900 -0.021 0.000 1.341 102 G CA 0.128 45.217 45.100 -0.018 0.000 0.880 102 G HN 1.081 nan 8.290 nan 0.000 0.566 103 E N -1.097 119.090 120.200 -0.021 0.000 2.416 103 E HA 0.704 5.052 4.350 -0.003 0.000 0.273 103 E C 0.244 176.830 176.600 -0.023 0.000 0.935 103 E CA -0.446 55.940 56.400 -0.023 0.000 0.784 103 E CB 2.120 31.808 29.700 -0.021 0.000 1.301 103 E HN 1.582 nan 8.360 nan 0.000 0.454 104 G N 0.728 109.514 108.800 -0.024 0.000 2.428 104 G HA2 0.372 4.330 3.960 -0.003 0.000 0.304 104 G HA3 0.372 4.330 3.960 -0.003 0.000 0.304 104 G C -2.769 172.116 174.900 -0.025 0.000 1.303 104 G CA -0.808 44.278 45.100 -0.024 0.000 0.825 104 G HN 0.405 nan 8.290 nan 0.000 0.484 105 P HA 0.273 nan 4.420 nan 0.000 0.270 105 P C -0.797 176.488 177.300 -0.025 0.000 1.223 105 P CA -0.328 62.758 63.100 -0.023 0.000 0.785 105 P CB 0.800 32.487 31.700 -0.022 0.000 0.923 106 K N 1.834 122.218 120.400 -0.026 0.000 2.349 106 K HA 0.217 4.535 4.320 -0.003 0.000 0.288 106 K C -0.270 176.315 176.600 -0.026 0.000 1.058 106 K CA 0.103 56.371 56.287 -0.032 0.000 0.953 106 K CB -0.317 32.163 32.500 -0.034 0.000 0.997 106 K HN 0.693 nan 8.250 nan 0.000 0.477 107 T N 0.295 114.831 114.554 -0.031 0.000 2.908 107 T HA 0.759 5.107 4.350 -0.003 0.000 0.290 107 T C -0.327 174.353 174.700 -0.034 0.000 1.034 107 T CA -0.774 61.319 62.100 -0.011 0.000 1.010 107 T CB 1.425 70.298 68.868 0.008 0.000 1.068 107 T HN 0.489 nan 8.240 nan 0.000 0.481 108 S N 0.728 116.426 115.700 -0.003 0.000 2.643 108 S HA 0.830 5.298 4.470 -0.003 0.000 0.270 108 S C -1.713 172.934 174.600 0.079 0.000 1.166 108 S CA -1.199 56.961 58.200 -0.066 0.000 0.815 108 S CB 1.420 64.552 63.200 -0.114 0.000 1.139 108 S HN 1.335 nan 8.310 nan 0.000 0.472 109 W N 0.091 121.344 121.300 -0.078 0.000 3.074 109 W HA 0.718 5.377 4.660 -0.002 0.000 0.332 109 W C -1.615 174.850 176.519 -0.091 0.000 1.253 109 W CA -0.508 56.797 57.345 -0.066 0.000 1.180 109 W CB 0.799 30.220 29.460 -0.065 0.000 1.445 109 W HN 1.132 nan 8.180 nan 0.000 0.573 110 T N -0.105 114.674 114.554 0.375 0.000 2.909 110 T HA 0.735 5.083 4.350 -0.003 0.000 0.299 110 T C -1.107 173.808 174.700 0.360 0.000 1.073 110 T CA -0.980 61.264 62.100 0.241 0.000 0.999 110 T CB 2.881 71.808 68.868 0.098 0.000 1.098 110 T HN 0.596 nan 8.240 nan 0.000 0.477 111 R N 0.981 121.654 120.500 0.288 0.000 2.575 111 R HA 0.611 4.949 4.340 -0.003 0.000 0.293 111 R C -1.060 175.438 176.300 0.329 0.000 0.983 111 R CA -0.766 55.474 56.100 0.233 0.000 0.887 111 R CB 2.380 32.756 30.300 0.127 0.000 1.184 111 R HN 0.879 nan 8.270 nan 0.000 0.445 112 E N 3.209 123.602 120.200 0.322 0.000 2.293 112 E HA 0.328 4.676 4.350 -0.003 0.000 0.270 112 E C -1.706 174.956 176.600 0.104 0.000 0.879 112 E CA -0.914 55.667 56.400 0.301 0.000 0.756 112 E CB 1.872 31.676 29.700 0.174 0.000 1.208 112 E HN 0.301 nan 8.360 nan 0.000 0.428 113 L N 4.214 125.382 121.223 -0.092 0.000 2.298 113 L HA 0.418 4.756 4.340 -0.003 0.000 0.284 113 L C -0.162 176.648 176.870 -0.100 0.000 1.013 113 L CA -0.110 54.541 54.840 -0.314 0.000 0.824 113 L CB 1.337 42.937 42.059 -0.765 0.000 1.221 113 L HN 0.722 nan 8.230 nan 0.000 0.418 114 T N 0.407 114.942 114.554 -0.030 0.000 2.788 114 T HA 0.221 4.569 4.350 -0.003 0.000 0.287 114 T C 0.989 175.695 174.700 0.009 0.000 1.007 114 T CA -0.375 61.731 62.100 0.010 0.000 1.005 114 T CB 0.522 69.409 68.868 0.032 0.000 1.012 114 T HN 0.652 nan 8.240 nan 0.000 0.530 115 N N 0.290 118.999 118.700 0.016 0.000 2.396 115 N HA -0.082 4.656 4.740 -0.003 0.000 0.180 115 N C 0.519 176.041 175.510 0.019 0.000 1.028 115 N CA 0.903 53.961 53.050 0.013 0.000 0.893 115 N CB -0.099 38.396 38.487 0.013 0.000 0.967 115 N HN 0.633 nan 8.380 nan 0.000 0.440 116 D N -0.451 119.966 120.400 0.028 0.000 2.340 116 D HA 0.124 4.762 4.640 -0.003 0.000 0.220 116 D C 1.025 177.357 176.300 0.054 0.000 1.039 116 D CA 0.209 54.230 54.000 0.035 0.000 0.866 116 D CB -0.038 40.783 40.800 0.035 0.000 0.913 116 D HN 0.321 nan 8.370 nan 0.000 0.523 117 G N 0.712 109.551 108.800 0.065 0.000 2.132 117 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.234 117 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.234 117 G C 0.020 175.053 174.900 0.221 0.000 0.989 117 G CA -0.322 44.847 45.100 0.115 0.000 0.676 117 G HN 0.351 nan 8.290 nan 0.000 0.522 118 E N -0.724 119.577 120.200 0.168 0.000 2.283 118 E HA 0.589 4.937 4.350 -0.003 0.000 0.271 118 E C -0.255 176.399 176.600 0.091 0.000 1.031 118 E CA -0.936 55.593 56.400 0.214 0.000 0.868 118 E CB 1.877 31.660 29.700 0.138 0.000 1.094 118 E HN 0.205 nan 8.360 nan 0.000 0.401 119 L N 3.472 124.710 121.223 0.026 0.000 2.282 119 L HA 0.402 4.740 4.340 -0.003 0.000 0.288 119 L C -1.173 175.729 176.870 0.053 0.000 1.033 119 L CA -0.045 54.654 54.840 -0.235 0.000 0.807 119 L CB 0.658 42.183 42.059 -0.891 0.000 1.209 119 L HN 0.435 nan 8.230 nan 0.000 0.423 120 I N 6.102 126.706 120.570 0.057 0.000 2.362 120 I HA 0.308 4.476 4.170 -0.003 0.000 0.289 120 I C -0.879 175.313 176.117 0.126 0.000 0.994 120 I CA -0.794 60.574 61.300 0.113 0.000 1.158 120 I CB 1.705 39.756 38.000 0.086 0.000 1.315 120 I HN 0.474 nan 8.210 nan 0.000 0.451 121 L N 7.527 128.852 121.223 0.169 0.000 2.282 121 L HA 0.587 4.925 4.340 -0.003 0.000 0.288 121 L C 0.182 177.125 176.870 0.122 0.000 1.033 121 L CA 0.317 55.234 54.840 0.129 0.000 0.807 121 L CB 1.457 43.590 42.059 0.122 0.000 1.209 121 L HN 0.724 nan 8.230 nan 0.000 0.423 122 T N 2.972 117.610 114.554 0.140 0.000 2.885 122 T HA 0.765 5.113 4.350 -0.003 0.000 0.285 122 T C -0.354 174.453 174.700 0.179 0.000 1.019 122 T CA -0.774 61.407 62.100 0.135 0.000 1.010 122 T CB 1.227 70.162 68.868 0.111 0.000 1.022 122 T HN 0.613 nan 8.240 nan 0.000 0.466 123 M N 2.688 122.388 119.600 0.166 0.000 2.267 123 M HA 0.446 4.924 4.480 -0.003 0.000 0.289 123 M C -0.441 175.943 176.300 0.140 0.000 1.043 123 M CA -0.670 54.746 55.300 0.192 0.000 0.928 123 M CB 2.658 35.386 32.600 0.214 0.000 1.613 123 M HN 0.987 nan 8.290 nan 0.000 0.450 124 T N 0.783 115.402 114.554 0.110 0.000 2.893 124 T HA 0.918 5.266 4.350 -0.003 0.000 0.291 124 T C -1.237 173.489 174.700 0.044 0.000 1.028 124 T CA -0.673 61.466 62.100 0.065 0.000 0.995 124 T CB 1.907 70.800 68.868 0.042 0.000 1.051 124 T HN 0.780 nan 8.240 nan 0.000 0.470 125 A N 3.531 126.366 122.820 0.024 0.000 2.357 125 A HA 0.674 4.992 4.320 -0.003 0.000 0.295 125 A C 0.530 178.112 177.584 -0.003 0.000 1.121 125 A CA -0.471 51.569 52.037 0.005 0.000 0.742 125 A CB 0.402 19.399 19.000 -0.004 0.000 1.181 125 A HN 0.999 nan 8.150 nan 0.000 0.454 126 D N 1.437 121.832 120.400 -0.008 0.000 4.401 126 D HA -0.279 4.359 4.640 -0.003 0.000 0.275 126 D C 0.750 177.047 176.300 -0.005 0.000 0.559 126 D CA 2.659 56.652 54.000 -0.010 0.000 1.014 126 D CB -0.411 40.381 40.800 -0.013 0.000 0.502 126 D HN 0.812 nan 8.370 nan 0.000 0.351 127 D N 0.601 120.998 120.400 -0.004 0.000 2.369 127 D HA 0.125 4.763 4.640 -0.003 0.000 0.211 127 D C 0.333 176.636 176.300 0.004 0.000 1.077 127 D CA 0.048 54.047 54.000 -0.001 0.000 0.842 127 D CB 0.185 40.983 40.800 -0.003 0.000 0.947 127 D HN 0.218 nan 8.370 nan 0.000 0.509 128 V N 1.174 121.092 119.914 0.006 0.000 2.417 128 V HA 0.381 4.499 4.120 -0.003 0.000 0.291 128 V C -0.263 175.848 176.094 0.028 0.000 1.024 128 V CA -0.880 61.427 62.300 0.012 0.000 0.861 128 V CB 2.188 34.012 31.823 0.001 0.000 0.985 128 V HN -0.061 nan 8.190 nan 0.000 0.436 129 V N 4.066 124.002 119.914 0.038 0.000 2.409 129 V HA 0.364 4.482 4.120 -0.003 0.000 0.291 129 V C -0.056 176.083 176.094 0.075 0.000 1.020 129 V CA -0.593 61.741 62.300 0.057 0.000 0.848 129 V CB 1.667 33.520 31.823 0.049 0.000 0.990 129 V HN 1.008 nan 8.190 nan 0.000 0.430 130 C N 4.768 124.134 119.300 0.109 0.000 2.330 130 C HA 0.763 5.221 4.460 -0.003 0.000 0.344 130 C C 0.534 175.592 174.990 0.114 0.000 1.273 130 C CA 0.186 59.290 59.018 0.144 0.000 1.879 130 C CB 0.053 27.946 27.740 0.254 0.000 2.376 130 C HN 0.966 nan 8.230 nan 0.000 0.534 131 T N 6.356 120.959 114.554 0.082 0.000 2.812 131 T HA 0.539 4.887 4.350 -0.003 0.000 0.282 131 T C -0.629 174.075 174.700 0.007 0.000 0.990 131 T CA -0.401 61.731 62.100 0.053 0.000 0.960 131 T CB 0.851 69.745 68.868 0.043 0.000 0.948 131 T HN 0.751 nan 8.240 nan 0.000 0.438 132 R N 1.810 122.302 120.500 -0.013 0.000 2.561 132 R HA 0.724 5.062 4.340 -0.003 0.000 0.297 132 R C -1.322 174.864 176.300 -0.189 0.000 0.969 132 R CA -0.775 55.230 56.100 -0.159 0.000 0.879 132 R CB 2.182 32.364 30.300 -0.196 0.000 1.178 132 R HN 0.362 nan 8.270 nan 0.000 0.445 133 V N 3.737 123.450 119.914 -0.335 0.000 2.555 133 V HA 0.537 4.655 4.120 -0.003 0.000 0.302 133 V C -1.122 174.773 176.094 -0.332 0.000 1.038 133 V CA -0.831 61.369 62.300 -0.166 0.000 0.887 133 V CB 1.431 33.221 31.823 -0.055 0.000 0.991 133 V HN 0.598 nan 8.190 nan 0.000 0.434 134 Y N 2.379 122.712 120.300 0.056 0.000 2.545 134 Y HA 0.752 5.300 4.550 -0.004 0.000 0.348 134 Y C -0.003 176.083 175.900 0.310 0.000 1.002 134 Y CA -1.230 56.969 58.100 0.167 0.000 1.039 134 Y CB 2.063 40.648 38.460 0.209 0.000 1.271 134 Y HN 0.535 nan 8.280 nan 0.000 0.467 135 V N -0.411 119.785 119.914 0.470 0.000 2.667 135 V HA 0.657 4.775 4.120 -0.003 0.000 0.308 135 V C -0.340 175.883 176.094 0.216 0.000 1.048 135 V CA -1.285 61.222 62.300 0.346 0.000 0.928 135 V CB 1.797 33.709 31.823 0.148 0.000 1.004 135 V HN 0.882 nan 8.190 nan 0.000 0.444 136 R N 2.476 122.881 120.500 -0.160 0.000 2.298 136 R HA 0.320 4.658 4.340 -0.003 0.000 0.310 136 R C 0.244 176.337 176.300 -0.344 0.000 1.068 136 R CA -0.210 55.450 56.100 -0.734 0.000 0.957 136 R CB 0.793 30.501 30.300 -0.986 0.000 1.003 136 R HN 1.032 nan 8.270 nan 0.000 0.454 137 E N 0.000 120.012 120.200 -0.314 0.000 2.725 137 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 137 E CA 0.000 56.300 56.400 -0.167 0.000 0.976 137 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440