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 1shh_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.303 61.300 0.006 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 17 V N 5.521 125.441 119.914 0.010 0.000 2.427 17 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 17 V C 0.632 176.734 176.094 0.013 0.000 1.034 17 V CA -0.316 61.985 62.300 0.002 0.000 0.893 17 V CB 1.378 33.201 31.823 0.001 0.000 0.982 17 V HN 0.890 nan 8.190 nan 0.000 0.452 18 E N 1.485 121.686 120.200 0.001 0.000 2.637 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.265 18 E C 0.548 177.154 176.600 0.010 0.000 1.073 18 E CA 1.002 57.404 56.400 0.004 0.000 0.778 18 E CB -1.196 28.512 29.700 0.012 0.000 1.362 18 E HN 0.999 nan 8.360 nan 0.000 0.413 19 G N -0.051 108.749 108.800 -0.000 0.000 2.702 19 G HA2 0.695 4.655 3.960 -0.000 0.000 0.254 19 G HA3 0.695 4.655 3.960 -0.000 0.000 0.254 19 G C -0.051 174.837 174.900 -0.021 0.000 1.380 19 G CA 0.348 45.444 45.100 -0.007 0.000 1.042 19 G HN 0.345 nan 8.290 nan 0.000 0.557 20 S N -1.281 114.399 115.700 -0.034 0.000 2.618 20 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 20 S C -1.556 173.010 174.600 -0.057 0.000 1.138 20 S CA -0.835 57.344 58.200 -0.035 0.000 0.844 20 S CB 1.999 65.186 63.200 -0.022 0.000 1.127 20 S HN 0.347 nan 8.310 nan 0.000 0.474 21 D N 1.705 122.077 120.400 -0.046 0.000 2.455 21 D HA 0.493 5.133 4.640 -0.000 0.000 0.241 21 D C 0.523 176.793 176.300 -0.049 0.000 1.138 21 D CA 0.543 54.507 54.000 -0.060 0.000 0.877 21 D CB 0.810 41.599 40.800 -0.017 0.000 1.187 21 D HN 0.864 nan 8.370 nan 0.000 0.451 22 A N 2.873 125.643 122.820 -0.084 0.000 2.351 22 A HA 0.211 4.531 4.320 -0.000 0.000 0.257 22 A C 0.456 178.096 177.584 0.094 0.000 1.087 22 A CA -0.395 51.613 52.037 -0.048 0.000 0.798 22 A CB 0.302 19.227 19.000 -0.126 0.000 1.033 22 A HN 0.552 nan 8.150 nan 0.000 0.488 23 E N 0.510 120.727 120.200 0.028 0.000 2.373 23 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 23 E C -0.513 176.083 176.600 -0.006 0.000 1.073 23 E CA -0.241 56.169 56.400 0.017 0.000 0.894 23 E CB 0.812 30.492 29.700 -0.034 0.000 1.008 23 E HN 0.557 nan 8.360 nan 0.000 0.420 24 I N 1.874 122.353 120.570 -0.151 0.000 2.683 24 I HA -0.059 4.111 4.170 -0.000 0.000 0.286 24 I C 1.404 177.470 176.117 -0.085 0.000 1.175 24 I CA 0.977 62.126 61.300 -0.252 0.000 1.429 24 I CB 0.054 37.859 38.000 -0.326 0.000 1.371 24 I HN 0.914 nan 8.210 nan 0.000 0.569 25 G N 5.100 113.885 108.800 -0.025 0.000 2.162 25 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 25 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 25 G C 0.882 175.625 174.900 -0.261 0.000 0.976 25 G CA 0.553 45.583 45.100 -0.117 0.000 0.655 25 G HN 0.710 nan 8.290 nan 0.000 0.533 26 M N 0.135 119.590 119.600 -0.241 0.000 2.394 26 M HA 0.269 4.748 4.480 -0.000 0.000 0.264 26 M C 1.250 177.202 176.300 -0.582 0.000 1.073 26 M CA 1.888 56.988 55.300 -0.333 0.000 1.111 26 M CB 0.251 32.717 32.600 -0.223 0.000 1.401 26 M HN 0.346 nan 8.290 nan 0.000 0.448 27 S N 0.606 115.931 115.700 -0.626 0.000 2.317 27 S HA 0.342 4.812 4.470 -0.000 0.000 0.144 27 S C -2.016 172.004 174.600 -0.966 0.000 1.660 27 S CA -1.181 56.425 58.200 -0.991 0.000 1.273 27 S CB 0.673 63.554 63.200 -0.532 0.000 1.330 27 S HN 0.238 nan 8.310 nan 0.000 0.395 28 P HA 0.037 nan 4.420 nan 0.000 0.234 28 P C 0.625 177.765 177.300 -0.266 0.000 1.167 28 P CA 0.398 63.191 63.100 -0.512 0.000 0.763 28 P CB -0.310 31.158 31.700 -0.386 0.000 0.835 29 W N -1.079 120.227 121.300 0.011 0.000 3.290 29 W HA 0.451 5.111 4.660 -0.000 0.000 0.287 29 W C 0.562 177.129 176.519 0.080 0.000 1.288 29 W CA -0.744 56.619 57.345 0.031 0.000 1.725 29 W CB -1.406 28.058 29.460 0.007 0.000 1.103 29 W HN -0.163 nan 8.180 nan 0.000 0.670 30 Q N 1.972 121.830 119.800 0.096 0.000 2.300 30 Q HA 0.308 4.647 4.340 -0.000 0.000 0.280 30 Q C -0.726 175.446 176.000 0.286 0.000 1.033 30 Q CA 0.349 56.279 55.803 0.212 0.000 0.903 30 Q CB 0.916 29.724 28.738 0.117 0.000 1.195 30 Q HN 0.116 nan 8.270 nan 0.000 0.386 31 V N 5.300 125.399 119.914 0.308 0.000 2.789 31 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 31 V C -0.470 175.776 176.094 0.254 0.000 1.073 31 V CA -0.777 61.680 62.300 0.260 0.000 0.921 31 V CB 2.093 34.047 31.823 0.218 0.000 1.009 31 V HN 0.847 nan 8.190 nan 0.000 0.426 32 M N 4.723 124.426 119.600 0.172 0.000 2.268 32 M HA 0.554 5.034 4.480 -0.000 0.000 0.344 32 M C -1.113 175.222 176.300 0.058 0.000 1.106 32 M CA -0.680 54.652 55.300 0.053 0.000 1.010 32 M CB 1.829 34.377 32.600 -0.086 0.000 1.649 32 M HN 0.463 nan 8.290 nan 0.000 0.443 33 L N 3.870 125.057 121.223 -0.060 0.000 2.287 33 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 33 L C -1.832 174.945 176.870 -0.155 0.000 1.022 33 L CA 0.167 55.001 54.840 -0.010 0.000 0.814 33 L CB 0.498 42.559 42.059 0.004 0.000 1.217 33 L HN 0.481 nan 8.230 nan 0.000 0.420 34 F N 4.161 124.113 119.950 0.003 0.000 2.522 34 F HA 0.610 5.137 4.527 -0.000 0.000 0.324 34 F C 0.610 176.408 175.800 -0.003 0.000 1.077 34 F CA -0.535 57.461 58.000 -0.007 0.000 0.944 34 F CB 1.711 40.697 39.000 -0.024 0.000 1.175 34 F HN 0.526 nan 8.300 nan 0.000 0.468 35 R N 0.291 120.916 120.500 0.207 0.000 2.542 35 R HA 0.374 4.714 4.340 -0.000 0.000 0.227 35 R C 0.020 176.395 176.300 0.125 0.000 1.257 35 R CA -0.487 55.684 56.100 0.118 0.000 1.053 35 R CB 0.631 30.977 30.300 0.077 0.000 1.463 35 R HN 0.606 nan 8.270 nan 0.000 0.550 36 S N 1.603 117.315 115.700 0.019 0.000 2.515 36 S HA 0.139 4.609 4.470 -0.000 0.000 0.285 36 S C -1.761 172.846 174.600 0.010 0.000 1.265 36 S CA -1.430 56.775 58.200 0.009 0.000 1.079 36 S CB 0.244 63.443 63.200 -0.003 0.000 0.877 36 S HN 0.405 nan 8.310 nan 0.000 0.493 37 P HA 0.117 nan 4.420 nan 0.000 0.275 37 P C -0.699 176.621 177.300 0.033 0.000 1.266 37 P CA -0.646 62.460 63.100 0.011 0.000 0.793 37 P CB 0.336 32.038 31.700 0.004 0.000 1.074 38 Q N 0.509 120.329 119.800 0.033 0.000 2.289 38 Q HA 0.068 4.408 4.340 -0.000 0.000 0.273 38 Q C -0.481 175.597 176.000 0.131 0.000 1.029 38 Q CA 0.495 56.342 55.803 0.073 0.000 0.896 38 Q CB 0.236 28.989 28.738 0.025 0.000 1.182 38 Q HN 0.422 nan 8.270 nan 0.000 0.385 39 E N 4.601 124.938 120.200 0.228 0.000 2.343 39 E HA 0.159 4.509 4.350 -0.000 0.000 0.288 39 E C -1.840 174.825 176.600 0.108 0.000 0.907 39 E CA -0.746 55.748 56.400 0.156 0.000 0.792 39 E CB 1.085 30.828 29.700 0.072 0.000 1.275 39 E HN 0.610 nan 8.360 nan 0.000 0.402 40 L N 6.046 127.223 121.223 -0.077 0.000 2.361 40 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 40 L C -0.175 176.523 176.870 -0.288 0.000 1.113 40 L CA 0.547 55.007 54.840 -0.634 0.000 0.849 40 L CB 0.448 42.167 42.059 -0.566 0.000 1.155 40 L HN 0.820 nan 8.230 nan 0.000 0.452 41 L N 3.853 124.906 121.223 -0.284 0.000 2.286 41 L HA 0.231 4.570 4.340 -0.000 0.000 0.203 41 L C 0.488 177.312 176.870 -0.077 0.000 1.068 41 L CA 0.228 55.000 54.840 -0.112 0.000 0.811 41 L CB 0.073 42.090 42.059 -0.070 0.000 0.989 41 L HN 0.628 nan 8.230 nan 0.000 0.467 42 c N -2.108 116.428 118.600 -0.108 0.000 3.272 42 c HA 0.620 5.190 4.570 -0.000 0.000 0.363 42 c C 0.276 174.370 174.090 0.006 0.000 1.514 42 c CA -0.919 55.391 56.329 -0.031 0.000 1.185 42 c CB 0.915 43.397 42.510 -0.046 0.000 1.716 42 c HN 0.401 nan 8.230 nan 0.000 0.440 43 G N -0.234 108.611 108.800 0.075 0.000 2.552 43 G HA2 0.926 4.886 3.960 -0.000 0.000 0.318 43 G HA3 0.926 4.886 3.960 -0.000 0.000 0.318 43 G C -0.777 174.202 174.900 0.132 0.000 1.240 43 G CA 0.342 45.531 45.100 0.148 0.000 1.002 43 G HN 1.708 nan 8.290 nan 0.000 0.493 44 A N -1.064 121.863 122.820 0.179 0.000 2.511 44 A HA 0.840 5.159 4.320 -0.000 0.000 0.293 44 A C -0.516 177.203 177.584 0.225 0.000 1.098 44 A CA 0.180 52.325 52.037 0.180 0.000 0.643 44 A CB 0.943 20.041 19.000 0.163 0.000 1.302 44 A HN 2.137 nan 8.150 nan 0.000 0.446 45 S N -0.692 115.144 115.700 0.227 0.000 2.546 45 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 45 S C -1.302 173.445 174.600 0.245 0.000 1.121 45 S CA -0.569 57.787 58.200 0.261 0.000 0.887 45 S CB 1.436 64.775 63.200 0.230 0.000 1.094 45 S HN 1.765 nan 8.310 nan 0.000 0.474 46 L N 2.780 124.168 121.223 0.274 0.000 2.281 46 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 46 L C 0.299 177.285 176.870 0.193 0.000 1.074 46 L CA -0.495 54.492 54.840 0.246 0.000 0.817 46 L CB 0.638 42.846 42.059 0.248 0.000 1.168 46 L HN 0.848 nan 8.230 nan 0.000 0.434 47 I N 1.321 122.009 120.570 0.197 0.000 4.139 47 I HA 0.449 4.619 4.170 -0.000 0.000 0.335 47 I C 0.418 176.631 176.117 0.160 0.000 1.327 47 I CA 0.259 61.639 61.300 0.133 0.000 1.112 47 I CB -0.505 37.562 38.000 0.111 0.000 1.058 47 I HN 0.507 nan 8.210 nan 0.000 0.396 48 S N 0.145 116.005 115.700 0.267 0.000 2.683 48 S HA 0.300 4.770 4.470 -0.000 0.000 0.269 48 S C -0.200 174.665 174.600 0.442 0.000 1.165 48 S CA -0.021 58.389 58.200 0.351 0.000 0.840 48 S CB 0.444 63.848 63.200 0.341 0.000 1.169 48 S HN 0.218 nan 8.310 nan 0.000 0.490 49 D N -0.243 120.388 120.400 0.385 0.000 2.363 49 D HA 0.098 4.738 4.640 -0.000 0.000 0.226 49 D C 1.094 177.473 176.300 0.131 0.000 1.020 49 D CA 0.368 54.489 54.000 0.203 0.000 0.892 49 D CB -0.067 40.586 40.800 -0.245 0.000 0.900 49 D HN 0.424 nan 8.370 nan 0.000 0.531 50 R N -1.562 119.034 120.500 0.160 0.000 2.544 50 R HA 0.171 4.511 4.340 -0.000 0.000 0.303 50 R C -0.734 175.469 176.300 -0.162 0.000 0.939 50 R CA -0.192 55.897 56.100 -0.017 0.000 1.102 50 R CB 0.578 30.830 30.300 -0.079 0.000 1.440 50 R HN 0.108 nan 8.270 nan 0.000 0.532 51 W N 0.477 121.864 121.300 0.144 0.000 2.702 51 W HA 0.497 5.157 4.660 -0.000 0.000 0.331 51 W C -0.471 176.126 176.519 0.130 0.000 1.049 51 W CA -0.657 56.762 57.345 0.124 0.000 1.230 51 W CB 1.818 31.319 29.460 0.069 0.000 1.408 51 W HN -0.399 nan 8.180 nan 0.000 0.492 52 V N 4.582 124.729 119.914 0.389 0.000 2.656 52 V HA 0.429 4.549 4.120 -0.000 0.000 0.307 52 V C -0.876 175.400 176.094 0.303 0.000 1.051 52 V CA -1.062 61.413 62.300 0.293 0.000 0.893 52 V CB 1.630 33.586 31.823 0.221 0.000 0.999 52 V HN 0.354 nan 8.190 nan 0.000 0.426 53 L N 4.180 125.555 121.223 0.253 0.000 2.322 53 L HA 0.889 5.229 4.340 -0.000 0.000 0.279 53 L C 0.032 177.025 176.870 0.205 0.000 1.036 53 L CA 0.992 55.975 54.840 0.238 0.000 0.807 53 L CB 1.848 44.032 42.059 0.208 0.000 1.226 53 L HN 0.877 nan 8.230 nan 0.000 0.433 54 T N 2.612 117.279 114.554 0.188 0.000 2.671 54 T HA 0.785 5.135 4.350 -0.000 0.000 0.300 54 T C -1.467 173.281 174.700 0.081 0.000 1.238 54 T CA -0.056 62.119 62.100 0.126 0.000 1.020 54 T CB 1.048 69.974 68.868 0.097 0.000 1.503 54 T HN 0.867 nan 8.240 nan 0.000 0.497 55 A N 0.658 123.476 122.820 -0.004 0.000 2.331 55 A HA 0.722 5.042 4.320 -0.000 0.000 0.283 55 A C 1.474 178.954 177.584 -0.172 0.000 1.142 55 A CA 0.269 52.263 52.037 -0.072 0.000 0.812 55 A CB 0.327 19.245 19.000 -0.137 0.000 1.074 55 A HN 1.211 nan 8.150 nan 0.000 0.497 56 A N 1.401 124.067 122.820 -0.256 0.000 1.972 56 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 56 A C 1.791 179.153 177.584 -0.370 0.000 1.169 56 A CA 1.813 53.576 52.037 -0.456 0.000 0.635 56 A CB -1.005 17.346 19.000 -1.082 0.000 0.810 56 A HN 1.104 nan 8.150 nan 0.000 0.446 57 H N -1.802 117.128 119.070 -0.235 0.000 2.545 57 H HA -0.058 4.498 4.556 -0.000 0.000 0.282 57 H C 1.639 176.988 175.328 0.036 0.000 1.020 57 H CA 1.310 57.381 56.048 0.038 0.000 1.243 57 H CB -0.673 29.195 29.762 0.177 0.000 1.377 57 H HN 0.428 nan 8.280 nan 0.000 0.581 58 c N 1.147 119.549 118.600 -0.329 0.000 2.468 58 c HA 0.236 4.806 4.570 -0.000 0.000 0.277 58 c C 1.457 175.508 174.090 -0.065 0.000 1.400 58 c CA -0.200 56.003 56.329 -0.209 0.000 1.770 58 c CB -0.691 41.687 42.510 -0.219 0.000 1.905 58 c HN 0.349 nan 8.230 nan 0.000 0.519 59 L N 0.220 121.413 121.223 -0.050 0.000 2.331 59 L HA 0.449 4.789 4.340 -0.000 0.000 0.268 59 L C 0.683 177.557 176.870 0.006 0.000 1.015 59 L CA -0.182 54.651 54.840 -0.012 0.000 0.807 59 L CB 1.190 43.247 42.059 -0.003 0.000 1.293 59 L HN 0.101 nan 8.230 nan 0.000 0.451 60 T N -3.547 111.005 114.554 -0.004 0.000 2.912 60 T HA 0.252 4.601 4.350 -0.000 0.000 0.280 60 T C 0.724 175.419 174.700 -0.007 0.000 0.989 60 T CA -0.652 61.442 62.100 -0.010 0.000 0.995 60 T CB 1.484 70.345 68.868 -0.012 0.000 1.077 60 T HN 0.531 nan 8.240 nan 0.000 0.531 61 E N 0.733 120.923 120.200 -0.017 0.000 2.097 61 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 61 E C 1.815 178.412 176.600 -0.005 0.000 1.000 61 E CA 1.504 57.896 56.400 -0.014 0.000 0.804 61 E CB -0.491 29.190 29.700 -0.030 0.000 0.740 61 E HN 0.650 nan 8.360 nan 0.000 0.454 62 N N 0.456 119.151 118.700 -0.008 0.000 2.512 62 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 62 N C 0.345 175.856 175.510 0.001 0.000 1.073 62 N CA 0.726 53.773 53.050 -0.005 0.000 0.911 62 N CB 0.143 38.625 38.487 -0.008 0.000 0.964 62 N HN 0.149 nan 8.380 nan 0.000 0.447 63 D N -0.506 119.898 120.400 0.006 0.000 2.348 63 D HA 0.106 4.746 4.640 -0.000 0.000 0.211 63 D C 0.343 176.659 176.300 0.027 0.000 0.998 63 D CA 0.420 54.427 54.000 0.012 0.000 0.873 63 D CB 0.664 41.470 40.800 0.010 0.000 0.925 63 D HN 0.241 nan 8.370 nan 0.000 0.524 64 L N 0.111 121.353 121.223 0.031 0.000 2.256 64 L HA 0.616 4.956 4.340 -0.000 0.000 0.261 64 L C -0.398 176.506 176.870 0.058 0.000 1.022 64 L CA -1.070 53.803 54.840 0.055 0.000 0.828 64 L CB 2.504 44.596 42.059 0.055 0.000 1.374 64 L HN -0.185 nan 8.230 nan 0.000 0.436 65 L N 0.383 121.662 121.223 0.094 0.000 2.671 65 L HA 0.867 5.207 4.340 -0.000 0.000 0.259 65 L C -1.755 175.203 176.870 0.147 0.000 1.021 65 L CA -0.746 54.145 54.840 0.087 0.000 0.871 65 L CB 2.399 44.486 42.059 0.046 0.000 1.472 65 L HN 0.480 nan 8.230 nan 0.000 0.410 66 V N -0.222 119.767 119.914 0.125 0.000 2.823 66 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 66 V C -0.823 175.356 176.094 0.141 0.000 1.072 66 V CA -0.740 61.659 62.300 0.165 0.000 0.937 66 V CB 1.953 33.858 31.823 0.135 0.000 1.013 66 V HN 0.928 nan 8.190 nan 0.000 0.430 67 R N 2.809 123.414 120.500 0.176 0.000 2.437 67 R HA 0.751 5.091 4.340 -0.000 0.000 0.310 67 R C -1.642 174.726 176.300 0.114 0.000 0.955 67 R CA -0.595 55.569 56.100 0.107 0.000 0.851 67 R CB 1.951 32.302 30.300 0.085 0.000 1.161 67 R HN 0.721 nan 8.270 nan 0.000 0.446 68 I N 0.105 120.738 120.570 0.105 0.000 2.646 68 I HA 0.382 4.552 4.170 -0.000 0.000 0.299 68 I C 1.056 177.247 176.117 0.122 0.000 1.036 68 I CA -0.219 61.163 61.300 0.136 0.000 1.074 68 I CB 2.034 40.124 38.000 0.150 0.000 1.258 68 I HN 0.840 nan 8.210 nan 0.000 0.430 69 G N 2.738 111.630 108.800 0.154 0.000 2.147 69 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 69 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 69 G C 0.217 175.193 174.900 0.126 0.000 1.005 69 G CA -0.281 44.910 45.100 0.152 0.000 0.713 69 G HN 0.523 nan 8.290 nan 0.000 0.515 70 K N -1.127 119.376 120.400 0.172 0.000 2.118 70 K HA 0.559 4.879 4.320 -0.000 0.000 0.267 70 K C 0.728 177.581 176.600 0.421 0.000 0.991 70 K CA -0.441 55.951 56.287 0.174 0.000 0.916 70 K CB 1.364 33.856 32.500 -0.012 0.000 1.041 70 K HN 0.344 nan 8.250 nan 0.000 0.455 71 H N -0.125 119.093 119.070 0.246 0.000 2.326 71 H HA 0.169 4.725 4.556 -0.000 0.000 0.272 71 H C -0.229 175.314 175.328 0.358 0.000 0.949 71 H CA 0.357 56.570 56.048 0.276 0.000 1.175 71 H CB 0.882 30.698 29.762 0.091 0.000 1.462 71 H HN 0.410 nan 8.280 nan 0.000 0.514 72 S N -0.148 115.678 115.700 0.210 0.000 2.482 72 S HA 0.368 4.838 4.470 -0.000 0.000 0.303 72 S C 0.395 175.060 174.600 0.109 0.000 1.091 72 S CA -0.742 57.543 58.200 0.142 0.000 1.057 72 S CB 1.283 64.568 63.200 0.142 0.000 1.031 72 S HN 0.474 nan 8.310 nan 0.000 0.485 73 R N 1.261 121.822 120.500 0.101 0.000 2.240 73 R HA 0.030 4.370 4.340 -0.000 0.000 0.203 73 R C 1.152 177.482 176.300 0.050 0.000 1.011 73 R CA 1.235 57.351 56.100 0.027 0.000 1.007 73 R CB -0.264 30.045 30.300 0.014 0.000 0.911 73 R HN 0.772 nan 8.270 nan 0.000 0.468 74 T N -1.345 113.250 114.554 0.067 0.000 3.330 74 T HA 0.211 4.561 4.350 -0.000 0.000 0.249 74 T C 0.275 175.011 174.700 0.061 0.000 0.980 74 T CA -0.391 61.746 62.100 0.061 0.000 0.920 74 T CB -0.113 68.791 68.868 0.060 0.000 1.065 74 T HN 0.029 nan 8.240 nan 0.000 0.588 75 R N -0.293 120.247 120.500 0.066 0.000 2.561 75 R HA 0.379 4.719 4.340 -0.000 0.000 0.266 75 R C -1.727 174.618 176.300 0.075 0.000 1.091 75 R CA -0.741 55.397 56.100 0.064 0.000 0.927 75 R CB 1.410 31.736 30.300 0.044 0.000 1.240 75 R HN 0.215 nan 8.270 nan 0.000 0.449 76 Y N 2.822 123.109 120.300 -0.021 0.000 2.576 76 Y HA 0.727 5.277 4.550 -0.000 0.000 0.406 76 Y C -0.901 174.977 175.900 -0.037 0.000 1.381 76 Y CA 0.080 58.158 58.100 -0.037 0.000 1.763 76 Y CB 1.187 39.622 38.460 -0.042 0.000 1.736 76 Y HN 0.693 nan 8.280 nan 0.000 0.634 77 A N 1.472 123.917 122.820 -0.626 0.000 2.530 77 A HA 0.372 4.692 4.320 -0.000 0.000 0.297 77 A C -0.759 176.698 177.584 -0.212 0.000 1.059 77 A CA -0.228 51.575 52.037 -0.391 0.000 0.782 77 A CB 0.259 19.217 19.000 -0.070 0.000 1.301 77 A HN 0.868 nan 8.150 nan 0.000 0.394 78 N N 0.380 118.997 118.700 -0.138 0.000 2.753 78 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 78 N C 0.515 175.980 175.510 -0.074 0.000 1.097 78 N CA 1.745 54.755 53.050 -0.066 0.000 0.786 78 N CB -0.764 37.706 38.487 -0.028 0.000 1.137 78 N HN 0.589 nan 8.380 nan 0.000 0.566 79 I N 0.313 120.796 120.570 -0.145 0.000 3.650 79 I HA 0.008 4.178 4.170 -0.000 0.000 0.261 79 I C 1.298 177.361 176.117 -0.090 0.000 1.154 79 I CA 0.602 61.817 61.300 -0.143 0.000 1.418 79 I CB -0.840 36.957 38.000 -0.338 0.000 1.539 79 I HN 0.174 nan 8.210 nan 0.000 0.449 80 E N 2.939 123.046 120.200 -0.155 0.000 2.383 80 E HA 0.281 4.631 4.350 -0.000 0.000 0.264 80 E C -0.820 175.757 176.600 -0.039 0.000 1.050 80 E CA -0.164 56.184 56.400 -0.087 0.000 0.896 80 E CB 0.931 30.548 29.700 -0.138 0.000 0.982 80 E HN -0.035 nan 8.360 nan 0.000 0.424 81 K N 2.186 122.596 120.400 0.017 0.000 2.427 81 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 81 K C -1.019 175.607 176.600 0.043 0.000 0.931 81 K CA -0.447 55.862 56.287 0.037 0.000 0.793 81 K CB 1.939 34.474 32.500 0.058 0.000 1.211 81 K HN 0.513 nan 8.250 nan 0.000 0.426 82 I N 1.646 122.237 120.570 0.035 0.000 2.437 82 I HA 0.407 4.577 4.170 -0.000 0.000 0.298 82 I C -0.484 175.651 176.117 0.029 0.000 0.984 82 I CA -0.455 60.860 61.300 0.024 0.000 1.214 82 I CB 1.905 39.902 38.000 -0.005 0.000 1.365 82 I HN 0.474 nan 8.210 nan 0.000 0.469 83 S N 6.266 121.988 115.700 0.037 0.000 2.536 83 S HA 0.599 5.069 4.470 -0.000 0.000 0.287 83 S C -0.512 174.103 174.600 0.025 0.000 1.101 83 S CA -0.814 57.405 58.200 0.031 0.000 0.950 83 S CB 2.096 65.322 63.200 0.044 0.000 1.056 83 S HN 0.365 nan 8.310 nan 0.000 0.481 84 M N 2.245 121.851 119.600 0.009 0.000 2.359 84 M HA 0.505 4.985 4.480 -0.000 0.000 0.322 84 M C -0.655 175.642 176.300 -0.004 0.000 1.166 84 M CA -0.490 54.812 55.300 0.003 0.000 1.067 84 M CB 0.425 33.021 32.600 -0.007 0.000 1.523 84 M HN 0.527 nan 8.290 nan 0.000 0.467 85 L N 0.943 122.164 121.223 -0.003 0.000 2.307 85 L HA 0.298 4.637 4.340 -0.000 0.000 0.282 85 L C 1.328 178.177 176.870 -0.034 0.000 1.051 85 L CA -0.205 54.626 54.840 -0.015 0.000 0.804 85 L CB 1.276 43.337 42.059 0.003 0.000 1.197 85 L HN 0.801 nan 8.230 nan 0.000 0.431 86 E N 2.125 122.292 120.200 -0.056 0.000 2.102 86 E HA -0.019 4.330 4.350 -0.000 0.000 0.190 86 E C 0.027 176.591 176.600 -0.060 0.000 0.971 86 E CA 0.683 57.048 56.400 -0.058 0.000 0.821 86 E CB 0.662 30.316 29.700 -0.076 0.000 0.777 86 E HN 0.455 nan 8.360 nan 0.000 0.460 87 K N -0.003 120.353 120.400 -0.072 0.000 2.557 87 K HA 0.389 4.709 4.320 -0.000 0.000 0.261 87 K C -1.865 174.627 176.600 -0.180 0.000 0.932 87 K CA -0.346 55.841 56.287 -0.166 0.000 0.829 87 K CB 1.394 33.761 32.500 -0.221 0.000 1.358 87 K HN 0.004 nan 8.250 nan 0.000 0.430 88 I N 3.978 124.392 120.570 -0.261 0.000 2.412 88 I HA 0.429 4.599 4.170 -0.000 0.000 0.296 88 I C -1.005 174.974 176.117 -0.231 0.000 0.987 88 I CA -0.895 60.355 61.300 -0.083 0.000 1.180 88 I CB 1.177 39.171 38.000 -0.009 0.000 1.340 88 I HN 0.534 nan 8.210 nan 0.000 0.455 89 Y N 6.025 126.483 120.300 0.263 0.000 2.329 89 Y HA 0.541 5.090 4.550 -0.000 0.000 0.328 89 Y C -0.248 175.908 175.900 0.428 0.000 0.992 89 Y CA -0.591 57.705 58.100 0.326 0.000 1.151 89 Y CB 1.250 39.901 38.460 0.319 0.000 1.150 89 Y HN 0.290 nan 8.280 nan 0.000 0.450 90 I N 3.169 124.005 120.570 0.442 0.000 2.437 90 I HA 0.196 4.366 4.170 -0.000 0.000 0.298 90 I C 0.321 176.577 176.117 0.232 0.000 0.984 90 I CA -0.983 60.489 61.300 0.287 0.000 1.214 90 I CB 1.012 39.122 38.000 0.183 0.000 1.365 90 I HN 0.621 nan 8.210 nan 0.000 0.469 91 H N 8.117 127.021 119.070 -0.277 0.000 3.034 91 H HA 0.041 4.597 4.556 -0.000 0.000 0.324 91 H C -1.647 173.606 175.328 -0.125 0.000 1.015 91 H CA -0.998 54.651 56.048 -0.665 0.000 1.429 91 H CB 1.389 30.576 29.762 -0.959 0.000 1.429 91 H HN 0.367 nan 8.280 nan 0.000 0.585 92 P HA -0.097 nan 4.420 nan 0.000 0.222 92 P C 0.484 177.885 177.300 0.169 0.000 1.147 92 P CA 1.159 64.296 63.100 0.063 0.000 0.790 92 P CB 0.292 31.995 31.700 0.005 0.000 0.780 93 R N -1.384 119.335 120.500 0.364 0.000 2.552 93 R HA 0.128 4.467 4.340 -0.000 0.000 0.314 93 R C 0.212 176.587 176.300 0.125 0.000 1.041 93 R CA -0.705 55.519 56.100 0.207 0.000 1.076 93 R CB -0.400 30.001 30.300 0.168 0.000 1.290 93 R HN 0.134 nan 8.270 nan 0.000 0.563 94 Y N 1.949 122.290 120.300 0.068 0.000 2.650 94 Y HA -0.020 4.530 4.550 -0.000 0.000 0.331 94 Y C 0.020 175.926 175.900 0.010 0.000 1.165 94 Y CA -0.698 57.408 58.100 0.010 0.000 1.473 94 Y CB 0.120 38.632 38.460 0.088 0.000 1.224 94 Y HN -0.093 nan 8.280 nan 0.000 0.533 95 N N 8.670 127.182 118.700 -0.314 0.000 3.083 95 N HA 0.010 4.750 4.740 -0.000 0.000 0.260 95 N C -0.209 174.915 175.510 -0.644 0.000 1.163 95 N CA -0.488 52.264 53.050 -0.496 0.000 1.060 95 N CB -0.269 38.039 38.487 -0.299 0.000 1.345 95 N HN 0.839 nan 8.380 nan 0.000 0.515 96 W N 3.358 124.109 121.300 -0.916 0.000 2.423 96 W HA 0.153 4.813 4.660 -0.000 0.000 0.447 96 W C 0.892 177.213 176.519 -0.331 0.000 0.711 96 W CA -0.582 56.362 57.345 -0.667 0.000 2.283 96 W CB -0.729 28.356 29.460 -0.626 0.000 0.914 96 W HN 0.493 nan 8.180 nan 0.000 0.641 97 E N 3.180 123.163 120.200 -0.362 0.000 2.340 97 E HA -0.377 3.973 4.350 -0.000 0.000 0.246 97 E C 1.085 177.488 176.600 -0.329 0.000 1.077 97 E CA 3.133 59.356 56.400 -0.295 0.000 1.060 97 E CB -0.289 29.245 29.700 -0.275 0.000 0.935 97 E HN 0.480 nan 8.360 nan 0.000 0.495 98 N N -1.041 117.448 118.700 -0.352 0.000 2.167 98 N HA 0.037 4.777 4.740 -0.000 0.000 0.234 98 N C -0.003 175.231 175.510 -0.460 0.000 1.312 98 N CA 0.127 52.885 53.050 -0.488 0.000 0.861 98 N CB 0.536 38.779 38.487 -0.407 0.000 1.217 98 N HN 0.222 nan 8.380 nan 0.000 0.504 99 L N 0.523 121.592 121.223 -0.258 0.000 4.040 99 L HA -0.206 4.133 4.340 -0.000 0.000 0.410 99 L C -0.458 176.474 176.870 0.103 0.000 1.187 99 L CA 0.353 55.192 54.840 -0.002 0.000 0.956 99 L CB -2.403 39.640 42.059 -0.025 0.000 2.022 99 L HN 0.435 nan 8.230 nan 0.000 0.897 100 D N 1.131 121.529 120.400 -0.003 0.000 2.488 100 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 100 D C 0.925 177.258 176.300 0.054 0.000 1.138 100 D CA 0.466 54.480 54.000 0.023 0.000 0.873 100 D CB 0.355 41.123 40.800 -0.053 0.000 1.183 100 D HN 0.273 nan 8.370 nan 0.000 0.458 101 R N 1.627 122.127 120.500 0.001 0.000 3.336 101 R HA -0.208 4.132 4.340 -0.000 0.000 0.260 101 R C -0.774 175.524 176.300 -0.004 0.000 1.032 101 R CA 0.498 56.517 56.100 -0.135 0.000 0.693 101 R CB -1.712 28.311 30.300 -0.463 0.000 1.134 101 R HN 0.449 nan 8.270 nan 0.000 0.433 102 D N 1.422 121.881 120.400 0.099 0.000 2.498 102 D HA 0.333 4.973 4.640 -0.000 0.000 0.229 102 D C -0.155 176.126 176.300 -0.032 0.000 1.188 102 D CA 0.216 54.252 54.000 0.060 0.000 1.028 102 D CB 0.133 41.076 40.800 0.239 0.000 1.087 102 D HN 0.396 nan 8.370 nan 0.000 0.510 103 I N 1.051 121.536 120.570 -0.143 0.000 2.841 103 I HA 0.666 4.835 4.170 -0.000 0.000 0.298 103 I C -1.877 174.221 176.117 -0.031 0.000 1.304 103 I CA -0.587 60.690 61.300 -0.039 0.000 1.019 103 I CB 1.765 39.770 38.000 0.009 0.000 1.282 103 I HN 0.284 nan 8.210 nan 0.000 0.432 104 A N 6.856 129.779 122.820 0.171 0.000 2.594 104 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 104 A C -2.166 175.681 177.584 0.439 0.000 1.071 104 A CA -0.515 51.719 52.037 0.329 0.000 0.685 104 A CB 1.714 20.810 19.000 0.160 0.000 1.285 104 A HN 0.624 nan 8.150 nan 0.000 0.405 105 L N 1.117 122.674 121.223 0.558 0.000 2.342 105 L HA 0.740 5.080 4.340 -0.000 0.000 0.271 105 L C -0.497 176.713 176.870 0.567 0.000 1.008 105 L CA -0.417 54.728 54.840 0.508 0.000 0.818 105 L CB 2.076 44.361 42.059 0.377 0.000 1.296 105 L HN 0.773 nan 8.230 nan 0.000 0.427 106 M N 3.046 122.943 119.600 0.495 0.000 2.263 106 M HA 0.398 4.878 4.480 -0.000 0.000 0.295 106 M C -0.891 175.488 176.300 0.132 0.000 1.028 106 M CA -0.509 54.977 55.300 0.310 0.000 0.921 106 M CB 2.473 35.185 32.600 0.187 0.000 1.601 106 M HN 0.350 nan 8.290 nan 0.000 0.440 107 K N 3.840 124.161 120.400 -0.131 0.000 2.183 107 K HA 0.607 4.927 4.320 -0.000 0.000 0.274 107 K C -1.165 175.263 176.600 -0.286 0.000 1.009 107 K CA -0.485 55.418 56.287 -0.640 0.000 0.888 107 K CB 1.018 33.010 32.500 -0.847 0.000 1.078 107 K HN 0.729 nan 8.250 nan 0.000 0.459 108 L N 4.749 125.815 121.223 -0.261 0.000 2.417 108 L HA 0.151 4.491 4.340 -0.000 0.000 0.268 108 L C 1.553 178.349 176.870 -0.125 0.000 1.158 108 L CA -0.294 54.473 54.840 -0.122 0.000 0.819 108 L CB 0.823 42.843 42.059 -0.065 0.000 1.112 108 L HN 0.742 nan 8.230 nan 0.000 0.458 109 K N 1.314 121.668 120.400 -0.076 0.000 2.057 109 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 109 K C 0.135 176.695 176.600 -0.068 0.000 1.049 109 K CA 1.445 57.691 56.287 -0.068 0.000 0.931 109 K CB 0.120 32.594 32.500 -0.044 0.000 0.714 109 K HN 0.495 nan 8.250 nan 0.000 0.440 110 K N 0.459 120.826 120.400 -0.055 0.000 2.426 110 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 110 K C -2.705 173.869 176.600 -0.044 0.000 0.941 110 K CA -2.116 54.142 56.287 -0.049 0.000 0.808 110 K CB 2.183 34.663 32.500 -0.034 0.000 1.265 110 K HN -0.117 nan 8.250 nan 0.000 0.432 111 P HA -0.001 nan 4.420 nan 0.000 0.271 111 P C -0.523 176.756 177.300 -0.035 0.000 1.218 111 P CA -0.350 62.722 63.100 -0.047 0.000 0.780 111 P CB 0.970 32.628 31.700 -0.071 0.000 0.901 112 V N 2.253 122.163 119.914 -0.008 0.000 2.617 112 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 112 V C -0.059 176.017 176.094 -0.030 0.000 1.048 112 V CA -0.714 61.605 62.300 0.031 0.000 0.964 112 V CB 1.105 33.001 31.823 0.122 0.000 1.004 112 V HN 0.776 nan 8.190 nan 0.000 0.466 113 A N 6.112 128.937 122.820 0.007 0.000 2.328 113 A HA 0.666 4.986 4.320 -0.000 0.000 0.284 113 A C -0.419 177.259 177.584 0.157 0.000 1.160 113 A CA -0.375 51.648 52.037 -0.023 0.000 0.818 113 A CB -0.010 18.998 19.000 0.014 0.000 1.087 113 A HN 0.675 nan 8.150 nan 0.000 0.504 114 F N 1.531 121.524 119.950 0.072 0.000 2.440 114 F HA 0.517 5.043 4.527 -0.000 0.000 0.323 114 F C 1.347 177.207 175.800 0.100 0.000 1.192 114 F CA 0.025 58.083 58.000 0.097 0.000 1.252 114 F CB 0.867 39.932 39.000 0.108 0.000 1.214 114 F HN 0.792 nan 8.300 nan 0.000 0.578 115 S N -0.758 115.130 115.700 0.314 0.000 2.724 115 S HA 0.311 4.780 4.470 -0.000 0.000 0.278 115 S C -0.071 174.545 174.600 0.027 0.000 1.190 115 S CA -0.748 57.554 58.200 0.171 0.000 0.860 115 S CB 1.119 64.440 63.200 0.201 0.000 1.206 115 S HN 0.317 nan 8.310 nan 0.000 0.507 116 D N -0.040 120.261 120.400 -0.164 0.000 2.264 116 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 116 D C 0.628 176.507 176.300 -0.702 0.000 0.966 116 D CA 1.418 55.118 54.000 -0.500 0.000 0.864 116 D CB -0.282 40.054 40.800 -0.773 0.000 0.933 116 D HN 0.589 nan 8.370 nan 0.000 0.499 117 Y N -0.895 119.397 120.300 -0.013 0.000 2.467 117 Y HA 0.322 4.872 4.550 -0.000 0.000 0.250 117 Y C 0.103 175.998 175.900 -0.007 0.000 1.155 117 Y CA -0.375 57.705 58.100 -0.033 0.000 1.249 117 Y CB 0.726 39.176 38.460 -0.018 0.000 1.146 117 Y HN -0.219 nan 8.280 nan 0.000 0.524 118 I N -0.111 120.540 120.570 0.133 0.000 2.497 118 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 118 I C -1.077 175.099 176.117 0.098 0.000 1.060 118 I CA -0.847 60.544 61.300 0.151 0.000 1.071 118 I CB 1.421 39.562 38.000 0.236 0.000 1.216 118 I HN -0.003 nan 8.210 nan 0.000 0.442 119 H N 6.470 125.454 119.070 -0.143 0.000 3.085 119 H HA 0.541 5.097 4.556 -0.000 0.000 0.356 119 H C -2.972 172.278 175.328 -0.131 0.000 1.178 119 H CA -1.198 54.628 56.048 -0.369 0.000 1.214 119 H CB 3.104 32.746 29.762 -0.200 0.000 1.881 119 H HN 0.257 nan 8.280 nan 0.000 0.538 120 P HA 0.123 nan 4.420 nan 0.000 0.277 120 P C -0.593 176.727 177.300 0.033 0.000 1.240 120 P CA -0.325 62.687 63.100 -0.147 0.000 0.798 120 P CB 1.943 33.488 31.700 -0.259 0.000 0.979 121 V N 2.846 122.692 119.914 -0.113 0.000 2.863 121 V HA 0.228 4.348 4.120 -0.000 0.000 0.307 121 V C -0.019 175.857 176.094 -0.364 0.000 1.061 121 V CA -0.376 61.539 62.300 -0.640 0.000 1.024 121 V CB 1.153 32.280 31.823 -1.160 0.000 1.049 121 V HN 0.701 nan 8.190 nan 0.000 0.471 122 C N 5.216 124.251 119.300 -0.442 0.000 2.459 122 C HA 0.504 4.964 4.460 -0.000 0.000 0.374 122 C C 0.202 175.117 174.990 -0.126 0.000 1.241 122 C CA -0.830 57.997 59.018 -0.319 0.000 2.352 122 C CB 0.072 27.408 27.740 -0.673 0.000 2.490 122 C HN 0.730 nan 8.230 nan 0.000 0.583 123 L N 4.377 125.625 121.223 0.041 0.000 2.343 123 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 123 L C -1.824 175.232 176.870 0.310 0.000 1.056 123 L CA -1.383 53.551 54.840 0.157 0.000 0.804 123 L CB 1.342 43.473 42.059 0.119 0.000 1.203 123 L HN 0.463 nan 8.230 nan 0.000 0.440 124 P HA 0.127 nan 4.420 nan 0.000 0.274 124 P C -1.652 175.728 177.300 0.134 0.000 1.231 124 P CA -0.353 62.849 63.100 0.170 0.000 0.790 124 P CB 1.077 32.831 31.700 0.089 0.000 0.951 125 D N 0.275 120.604 120.400 -0.118 0.000 2.592 125 D HA 0.248 4.888 4.640 -0.000 0.000 0.259 125 D C 1.332 177.196 176.300 -0.727 0.000 1.144 125 D CA -0.964 52.957 54.000 -0.132 0.000 1.080 125 D CB 0.652 41.428 40.800 -0.040 0.000 1.225 125 D HN 0.235 nan 8.370 nan 0.000 0.619 126 R N -0.454 119.682 120.500 -0.607 0.000 2.096 126 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 126 R C 1.697 177.694 176.300 -0.505 0.000 1.139 126 R CA 2.013 57.682 56.100 -0.718 0.000 0.952 126 R CB -0.188 30.032 30.300 -0.133 0.000 0.854 126 R HN 0.577 nan 8.270 nan 0.000 0.436 127 E N 0.250 120.257 120.200 -0.321 0.000 2.077 127 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 127 E C -0.228 176.184 176.600 -0.313 0.000 0.989 127 E CA 1.338 57.587 56.400 -0.252 0.000 0.800 127 E CB -0.125 29.466 29.700 -0.182 0.000 0.746 127 E HN 0.200 nan 8.360 nan 0.000 0.452 128 T N 1.849 116.156 114.554 -0.412 0.000 2.784 128 T HA 0.183 4.533 4.350 -0.000 0.000 0.291 128 T C 0.842 175.309 174.700 -0.389 0.000 0.942 128 T CA 0.739 62.554 62.100 -0.475 0.000 1.161 128 T CB 0.289 68.731 68.868 -0.709 0.000 0.885 128 T HN 0.342 nan 8.240 nan 0.000 0.534 129 L N 0.742 121.932 121.223 -0.055 0.000 2.614 129 L HA -0.144 4.196 4.340 -0.000 0.000 0.448 129 L C 0.661 177.521 176.870 -0.017 0.000 0.707 129 L CA 0.333 55.199 54.840 0.042 0.000 3.083 129 L CB -1.127 40.898 42.059 -0.057 0.000 0.738 129 L HN 0.447 nan 8.230 nan 0.000 0.734 130 L N 2.983 124.095 121.223 -0.184 0.000 2.384 130 L HA 0.280 4.620 4.340 -0.000 0.000 0.258 130 L C 0.164 176.824 176.870 -0.350 0.000 1.266 130 L CA 1.054 55.691 54.840 -0.338 0.000 1.162 130 L CB -0.051 41.742 42.059 -0.444 0.000 1.375 130 L HN 0.097 nan 8.230 nan 0.000 0.420 131 Q N 2.408 121.950 119.800 -0.429 0.000 2.359 131 Q HA 0.547 4.887 4.340 -0.000 0.000 0.274 131 Q C -0.412 175.265 176.000 -0.537 0.000 1.074 131 Q CA -0.692 54.774 55.803 -0.562 0.000 0.810 131 Q CB 2.045 30.241 28.738 -0.903 0.000 1.342 131 Q HN 0.487 nan 8.270 nan 0.000 0.427 132 A N 0.380 122.972 122.820 -0.380 0.000 2.540 132 A HA 0.438 4.758 4.320 -0.000 0.000 0.239 132 A C 1.223 178.668 177.584 -0.233 0.000 1.061 132 A CA 1.392 53.270 52.037 -0.265 0.000 0.758 132 A CB -0.448 18.432 19.000 -0.200 0.000 0.991 132 A HN 1.103 nan 8.150 nan 0.000 0.502 133 G N 0.651 109.381 108.800 -0.117 0.000 2.284 133 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.230 133 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.230 133 G C 0.152 175.139 174.900 0.144 0.000 1.021 133 G CA 0.278 45.377 45.100 -0.002 0.000 0.619 133 G HN 0.757 nan 8.290 nan 0.000 0.510 134 Y N 1.834 122.093 120.300 -0.070 0.000 2.411 134 Y HA 0.573 5.123 4.550 -0.000 0.000 0.333 134 Y C 1.138 177.018 175.900 -0.033 0.000 1.186 134 Y CA -0.770 57.295 58.100 -0.057 0.000 1.381 134 Y CB 0.581 38.995 38.460 -0.075 0.000 1.273 134 Y HN 0.140 nan 8.280 nan 0.000 0.546 135 K N 1.231 121.703 120.400 0.120 0.000 2.123 135 K HA 0.677 4.997 4.320 -0.000 0.000 0.259 135 K C 0.238 176.844 176.600 0.010 0.000 0.960 135 K CA -0.591 55.729 56.287 0.055 0.000 0.872 135 K CB 1.650 34.159 32.500 0.016 0.000 1.079 135 K HN 0.859 nan 8.250 nan 0.000 0.440 136 G N 0.924 109.649 108.800 -0.125 0.000 2.816 136 G HA2 0.539 4.498 3.960 -0.000 0.000 0.288 136 G HA3 0.539 4.498 3.960 -0.000 0.000 0.288 136 G C -1.430 173.086 174.900 -0.640 0.000 1.334 136 G CA -0.641 44.127 45.100 -0.553 0.000 0.978 136 G HN 0.520 nan 8.290 nan 0.000 0.493 137 R N -0.582 119.538 120.500 -0.632 0.000 2.621 137 R HA 0.640 4.980 4.340 -0.000 0.000 0.292 137 R C -1.607 174.489 176.300 -0.340 0.000 0.969 137 R CA -0.442 55.458 56.100 -0.333 0.000 0.887 137 R CB 2.123 32.367 30.300 -0.094 0.000 1.180 137 R HN 0.334 nan 8.270 nan 0.000 0.450 138 V N 2.886 122.697 119.914 -0.171 0.000 2.628 138 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 138 V C -0.304 175.783 176.094 -0.011 0.000 1.045 138 V CA -0.664 61.632 62.300 -0.007 0.000 0.905 138 V CB 1.957 33.867 31.823 0.146 0.000 0.997 138 V HN 1.008 nan 8.190 nan 0.000 0.436 139 T N 0.277 114.835 114.554 0.006 0.000 2.900 139 T HA 0.953 5.303 4.350 -0.000 0.000 0.295 139 T C -0.209 174.437 174.700 -0.089 0.000 1.044 139 T CA -0.369 61.677 62.100 -0.090 0.000 0.995 139 T CB 2.120 70.906 68.868 -0.137 0.000 1.072 139 T HN 1.436 nan 8.240 nan 0.000 0.473 140 G N -0.232 108.436 108.800 -0.220 0.000 2.368 140 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 140 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 140 G C -1.330 173.430 174.900 -0.235 0.000 1.467 140 G CA -0.830 44.181 45.100 -0.149 0.000 0.804 140 G HN 0.660 nan 8.290 nan 0.000 0.535 141 W N 1.174 122.476 121.300 0.003 0.000 3.102 141 W HA 0.368 5.028 4.660 -0.000 0.000 0.401 141 W C 1.078 177.599 176.519 0.004 0.000 1.070 141 W CA -0.068 57.274 57.345 -0.004 0.000 1.921 141 W CB 0.944 30.398 29.460 -0.010 0.000 1.118 141 W HN 0.817 nan 8.180 nan 0.000 0.647 142 G N 1.332 110.227 108.800 0.158 0.000 2.611 142 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.273 142 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.273 142 G C 0.276 175.219 174.900 0.072 0.000 1.305 142 G CA -0.487 44.682 45.100 0.114 0.000 1.010 142 G HN -0.100 nan 8.290 nan 0.000 0.509 143 N N -0.525 118.198 118.700 0.039 0.000 2.407 143 N HA -0.011 4.729 4.740 -0.000 0.000 0.250 143 N C 1.295 176.778 175.510 -0.045 0.000 1.236 143 N CA -0.035 52.991 53.050 -0.039 0.000 0.879 143 N CB 1.100 39.518 38.487 -0.115 0.000 1.088 143 N HN 0.328 nan 8.380 nan 0.000 0.450 144 L N 0.570 121.752 121.223 -0.069 0.000 2.492 144 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 144 L C 0.776 177.603 176.870 -0.071 0.000 1.132 144 L CA 0.601 55.408 54.840 -0.054 0.000 0.850 144 L CB -0.286 41.747 42.059 -0.044 0.000 0.966 144 L HN 0.615 nan 8.230 nan 0.000 0.454 145 K N -0.982 119.349 120.400 -0.115 0.000 2.579 145 K HA 0.263 4.583 4.320 -0.000 0.000 0.284 145 K C -0.992 175.521 176.600 -0.146 0.000 0.990 145 K CA -0.850 55.370 56.287 -0.112 0.000 0.880 145 K CB 1.331 33.761 32.500 -0.116 0.000 1.488 145 K HN -0.195 nan 8.250 nan 0.000 0.425 146 E N 1.374 121.511 120.200 -0.106 0.000 2.328 146 E HA 0.080 4.430 4.350 -0.000 0.000 0.265 146 E C -1.165 175.338 176.600 -0.160 0.000 1.057 146 E CA 0.477 56.819 56.400 -0.098 0.000 0.916 146 E CB 0.683 30.352 29.700 -0.051 0.000 0.993 146 E HN 0.555 nan 8.360 nan 0.000 0.446 147 T N 3.314 117.734 114.554 -0.224 0.000 2.830 147 T HA 0.250 4.600 4.350 -0.000 0.000 0.322 147 T C -0.765 173.806 174.700 -0.214 0.000 1.501 147 T CA -0.044 61.840 62.100 -0.361 0.000 1.036 147 T CB 0.269 68.655 68.868 -0.803 0.000 1.379 147 T HN 0.704 nan 8.240 nan 0.000 0.493 148 W N 1.383 122.698 121.300 0.024 0.000 1.958 148 W HA -0.336 4.324 4.660 -0.000 0.000 0.295 148 W C 1.795 178.327 176.519 0.022 0.000 1.869 148 W CA 1.402 58.761 57.345 0.023 0.000 2.138 148 W CB -2.185 27.290 29.460 0.025 0.000 0.945 148 W HN 0.858 nan 8.180 nan 0.000 0.448 149 K N 0.220 120.697 120.400 0.128 0.000 2.269 149 K HA -0.073 4.246 4.320 -0.000 0.000 0.230 149 K C 1.673 178.378 176.600 0.175 0.000 0.812 149 K CA 2.967 59.349 56.287 0.157 0.000 0.996 149 K CB -1.199 31.366 32.500 0.109 0.000 0.541 149 K HN 0.906 nan 8.250 nan 0.000 0.801 150 G N 0.074 108.917 108.800 0.071 0.000 2.184 150 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 150 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 150 G C -0.190 174.699 174.900 -0.018 0.000 0.995 150 G CA 0.286 45.360 45.100 -0.044 0.000 0.651 150 G HN 0.365 nan 8.290 nan 0.000 0.511 151 Q N 0.911 120.758 119.800 0.078 0.000 2.365 151 Q HA 0.658 4.997 4.340 -0.000 0.000 0.269 151 Q C -2.417 173.649 176.000 0.110 0.000 1.061 151 Q CA -1.939 53.930 55.803 0.111 0.000 0.816 151 Q CB 3.044 31.885 28.738 0.171 0.000 1.325 151 Q HN 0.248 nan 8.270 nan 0.000 0.446 152 P HA 0.158 nan 4.420 nan 0.000 0.278 152 P C -0.498 176.910 177.300 0.180 0.000 1.258 152 P CA -0.293 62.875 63.100 0.113 0.000 0.811 152 P CB 1.700 33.438 31.700 0.062 0.000 1.063 153 S N -0.067 115.714 115.700 0.135 0.000 2.427 153 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 153 S C 0.980 175.704 174.600 0.206 0.000 1.047 153 S CA 0.225 58.516 58.200 0.152 0.000 0.953 153 S CB -0.537 62.720 63.200 0.094 0.000 0.824 153 S HN 0.278 nan 8.310 nan 0.000 0.502 154 V N 3.301 123.265 119.914 0.084 0.000 2.539 154 V HA 0.399 4.518 4.120 -0.000 0.000 0.292 154 V C 0.087 176.052 176.094 -0.215 0.000 1.045 154 V CA -1.044 61.214 62.300 -0.070 0.000 0.945 154 V CB 1.266 32.981 31.823 -0.180 0.000 0.993 154 V HN 0.497 nan 8.190 nan 0.000 0.464 155 L N 4.985 125.921 121.223 -0.479 0.000 2.578 155 L HA 0.069 4.408 4.340 -0.000 0.000 0.279 155 L C 0.252 176.790 176.870 -0.554 0.000 1.227 155 L CA 0.987 55.219 54.840 -1.013 0.000 0.900 155 L CB 0.101 41.529 42.059 -1.051 0.000 1.144 155 L HN 0.639 nan 8.230 nan 0.000 0.496 156 Q N 3.986 123.498 119.800 -0.480 0.000 2.214 156 Q HA 0.572 4.912 4.340 -0.000 0.000 0.251 156 Q C -0.949 174.918 176.000 -0.221 0.000 0.936 156 Q CA -0.469 55.180 55.803 -0.256 0.000 0.894 156 Q CB 2.229 30.868 28.738 -0.164 0.000 1.252 156 Q HN 0.597 nan 8.270 nan 0.000 0.448 157 V N 1.448 121.277 119.914 -0.141 0.000 2.841 157 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 157 V C -1.517 174.545 176.094 -0.054 0.000 1.090 157 V CA -0.676 61.559 62.300 -0.109 0.000 0.930 157 V CB 2.316 34.068 31.823 -0.118 0.000 1.014 157 V HN 0.528 nan 8.190 nan 0.000 0.425 158 V N 6.043 125.938 119.914 -0.032 0.000 2.851 158 V HA 0.645 4.765 4.120 -0.000 0.000 0.307 158 V C -1.205 174.891 176.094 0.003 0.000 1.129 158 V CA -0.693 61.613 62.300 0.010 0.000 0.932 158 V CB 2.634 34.485 31.823 0.046 0.000 1.024 158 V HN 0.995 nan 8.190 nan 0.000 0.426 159 N N 5.819 124.541 118.700 0.037 0.000 2.438 159 N HA 0.733 5.473 4.740 -0.000 0.000 0.282 159 N C -1.122 174.416 175.510 0.048 0.000 1.037 159 N CA -0.146 52.912 53.050 0.013 0.000 0.942 159 N CB 1.774 40.290 38.487 0.048 0.000 1.136 159 N HN 0.604 nan 8.380 nan 0.000 0.481 160 L N 2.334 123.530 121.223 -0.045 0.000 2.422 160 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 160 L C -2.482 174.332 176.870 -0.094 0.000 0.984 160 L CA -1.878 52.899 54.840 -0.105 0.000 0.819 160 L CB 3.229 45.306 42.059 0.031 0.000 1.330 160 L HN 0.272 nan 8.230 nan 0.000 0.410 161 P HA 0.302 nan 4.420 nan 0.000 0.288 161 P C -0.521 176.743 177.300 -0.060 0.000 1.267 161 P CA -0.329 62.692 63.100 -0.131 0.000 0.815 161 P CB 1.287 32.852 31.700 -0.226 0.000 0.989 162 I N 2.195 122.755 120.570 -0.017 0.000 2.692 162 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 162 I C 0.626 176.646 176.117 -0.161 0.000 1.159 162 I CA -0.029 61.207 61.300 -0.105 0.000 1.423 162 I CB 0.552 38.432 38.000 -0.200 0.000 1.380 162 I HN 0.054 nan 8.210 nan 0.000 0.580 163 V N 5.519 125.307 119.914 -0.211 0.000 2.547 163 V HA 0.180 4.300 4.120 -0.000 0.000 0.299 163 V C -0.157 175.789 176.094 -0.246 0.000 1.040 163 V CA -0.882 61.244 62.300 -0.290 0.000 0.913 163 V CB 1.759 33.257 31.823 -0.542 0.000 0.992 163 V HN 0.665 nan 8.190 nan 0.000 0.449 164 E N 2.347 122.420 120.200 -0.212 0.000 2.502 164 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 164 E C 1.089 177.609 176.600 -0.134 0.000 0.974 164 E CA 0.165 56.473 56.400 -0.153 0.000 0.936 164 E CB 0.357 29.985 29.700 -0.120 0.000 0.926 164 E HN 0.507 nan 8.360 nan 0.000 0.459 165 R N 4.094 124.546 120.500 -0.080 0.000 2.103 165 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 165 R C -0.826 175.471 176.300 -0.006 0.000 1.142 165 R CA 1.559 57.644 56.100 -0.025 0.000 0.960 165 R CB -0.806 29.501 30.300 0.011 0.000 0.858 165 R HN 0.453 nan 8.270 nan 0.000 0.439 166 P HA -0.113 nan 4.420 nan 0.000 0.218 166 P C 1.165 178.465 177.300 0.001 0.000 1.149 166 P CA 0.987 64.089 63.100 0.003 0.000 0.817 166 P CB 0.106 31.802 31.700 -0.006 0.000 0.785 167 V N -0.874 119.010 119.914 -0.050 0.000 2.358 167 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 167 V C 2.475 178.535 176.094 -0.058 0.000 1.047 167 V CA 1.801 64.057 62.300 -0.073 0.000 1.035 167 V CB -1.390 30.321 31.823 -0.186 0.000 0.658 167 V HN 0.206 nan 8.190 nan 0.000 0.452 168 c N -0.177 118.365 118.600 -0.096 0.000 2.432 168 c HA -0.184 4.386 4.570 -0.000 0.000 0.277 168 c C 2.785 177.033 174.090 0.264 0.000 1.249 168 c CA 1.489 57.836 56.329 0.030 0.000 1.725 168 c CB -0.909 41.590 42.510 -0.017 0.000 2.028 168 c HN 0.589 nan 8.230 nan 0.000 0.477 169 K N 0.702 121.210 120.400 0.179 0.000 2.057 169 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 169 K C 1.212 177.902 176.600 0.151 0.000 1.049 169 K CA 1.866 58.257 56.287 0.174 0.000 0.931 169 K CB -0.231 32.335 32.500 0.110 0.000 0.714 169 K HN 0.388 nan 8.250 nan 0.000 0.440 170 D N -0.050 120.424 120.400 0.124 0.000 2.347 170 D HA -0.071 4.569 4.640 -0.000 0.000 0.215 170 D C 1.636 178.025 176.300 0.148 0.000 0.976 170 D CA 0.879 54.946 54.000 0.111 0.000 0.884 170 D CB 0.210 41.060 40.800 0.083 0.000 0.915 170 D HN 0.302 nan 8.370 nan 0.000 0.526 171 S N -1.428 114.402 115.700 0.216 0.000 2.562 171 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 171 S C 0.918 175.656 174.600 0.231 0.000 0.975 171 S CA 0.004 58.362 58.200 0.263 0.000 0.918 171 S CB 0.316 63.785 63.200 0.449 0.000 0.772 171 S HN 0.077 nan 8.310 nan 0.000 0.531 172 T N 0.081 114.761 114.554 0.210 0.000 2.894 172 T HA 0.447 4.797 4.350 -0.000 0.000 0.309 172 T C -0.024 174.738 174.700 0.104 0.000 1.208 172 T CA -0.856 61.347 62.100 0.172 0.000 1.016 172 T CB 1.493 70.503 68.868 0.237 0.000 1.192 172 T HN 0.108 nan 8.240 nan 0.000 0.491 173 R N 1.798 122.334 120.500 0.059 0.000 2.297 173 R HA 0.296 4.635 4.340 -0.000 0.000 0.197 173 R C 0.563 176.847 176.300 -0.027 0.000 0.943 173 R CA 0.116 56.225 56.100 0.016 0.000 1.038 173 R CB -0.024 30.278 30.300 0.002 0.000 0.957 173 R HN 0.548 nan 8.270 nan 0.000 0.484 174 I N 1.953 122.494 120.570 -0.049 0.000 2.634 174 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 174 I C 0.908 176.959 176.117 -0.110 0.000 1.124 174 I CA -0.232 60.965 61.300 -0.172 0.000 1.417 174 I CB 0.544 38.292 38.000 -0.420 0.000 1.396 174 I HN -0.089 nan 8.210 nan 0.000 0.571 175 R N 7.031 127.450 120.500 -0.136 0.000 2.370 175 R HA 0.304 4.644 4.340 -0.000 0.000 0.309 175 R C -0.378 175.900 176.300 -0.036 0.000 1.059 175 R CA -0.324 55.734 56.100 -0.069 0.000 0.981 175 R CB 0.322 30.573 30.300 -0.082 0.000 0.972 175 R HN 0.620 nan 8.270 nan 0.000 0.437 176 I N 1.083 121.683 120.570 0.051 0.000 2.664 176 I HA 0.566 4.736 4.170 -0.000 0.000 0.308 176 I C -0.114 176.069 176.117 0.111 0.000 0.984 176 I CA -0.607 60.774 61.300 0.135 0.000 1.213 176 I CB 2.025 40.175 38.000 0.250 0.000 1.379 176 I HN 0.665 nan 8.210 nan 0.000 0.501 177 T N -0.686 113.953 114.554 0.142 0.000 2.864 177 T HA 0.357 4.707 4.350 -0.000 0.000 0.289 177 T C 0.226 175.001 174.700 0.126 0.000 1.082 177 T CA -0.581 61.576 62.100 0.096 0.000 1.009 177 T CB 1.565 70.465 68.868 0.054 0.000 1.234 177 T HN 0.609 nan 8.240 nan 0.000 0.526 178 D N 0.448 120.895 120.400 0.079 0.000 2.378 178 D HA 0.024 4.664 4.640 -0.000 0.000 0.222 178 D C 0.976 177.322 176.300 0.076 0.000 0.980 178 D CA 0.517 54.564 54.000 0.077 0.000 0.907 178 D CB -0.110 40.700 40.800 0.015 0.000 0.899 178 D HN 0.446 nan 8.370 nan 0.000 0.527 179 N N -0.088 118.661 118.700 0.082 0.000 2.314 179 N HA 0.095 4.835 4.740 -0.000 0.000 0.200 179 N C 0.153 175.804 175.510 0.235 0.000 1.135 179 N CA 0.234 53.340 53.050 0.093 0.000 0.835 179 N CB 0.534 39.029 38.487 0.014 0.000 0.989 179 N HN 0.281 nan 8.380 nan 0.000 0.478 180 M N -0.109 119.668 119.600 0.296 0.000 2.631 180 M HA 0.500 4.980 4.480 -0.000 0.000 0.288 180 M C -1.166 175.348 176.300 0.356 0.000 1.260 180 M CA -1.060 54.420 55.300 0.300 0.000 0.842 180 M CB 2.517 35.330 32.600 0.355 0.000 1.743 180 M HN -0.064 nan 8.290 nan 0.000 0.461 181 F N -0.378 119.628 119.950 0.092 0.000 2.662 181 F HA 0.904 5.431 4.527 -0.000 0.000 0.312 181 F C -1.066 174.578 175.800 -0.260 0.000 1.113 181 F CA -1.414 56.528 58.000 -0.096 0.000 0.951 181 F CB 0.921 39.773 39.000 -0.246 0.000 1.344 181 F HN 0.876 nan 8.300 nan 0.000 0.462 182 c N 1.617 120.070 118.600 -0.245 0.000 2.779 182 c HA 1.034 5.604 4.570 -0.000 0.000 0.314 182 c C -0.642 173.314 174.090 -0.223 0.000 1.231 182 c CA -0.061 55.899 56.329 -0.615 0.000 1.652 182 c CB 0.863 42.532 42.510 -1.403 0.000 2.198 182 c HN 1.631 nan 8.230 nan 0.000 0.483 183 A N 1.219 123.982 122.820 -0.095 0.000 2.549 183 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 183 A C -1.599 176.074 177.584 0.148 0.000 1.061 183 A CA -0.460 51.588 52.037 0.019 0.000 0.690 183 A CB 0.661 19.698 19.000 0.062 0.000 1.287 183 A HN 0.915 nan 8.150 nan 0.000 0.402 184 Y N 1.123 121.535 120.300 0.186 0.000 2.336 184 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 184 Y C 1.541 177.568 175.900 0.212 0.000 1.211 184 Y CA 0.322 58.518 58.100 0.160 0.000 1.346 184 Y CB 1.139 39.650 38.460 0.086 0.000 1.271 184 Y HN 0.735 nan 8.280 nan 0.000 0.538 185 K N 1.391 122.010 120.400 0.365 0.000 2.426 185 K HA 0.018 4.338 4.320 -0.000 0.000 0.193 185 K C 0.131 176.842 176.600 0.185 0.000 1.028 185 K CA 0.118 56.586 56.287 0.301 0.000 1.047 185 K CB 0.053 32.693 32.500 0.233 0.000 0.821 185 K HN 0.619 nan 8.250 nan 0.000 0.513 186 K N 1.018 121.171 120.400 -0.412 0.000 2.355 186 K HA -0.262 4.058 4.320 -0.000 0.000 0.431 186 K C -0.124 176.174 176.600 -0.502 0.000 1.858 186 K CA 1.223 57.138 56.287 -0.620 0.000 1.425 186 K CB -0.025 31.755 32.500 -1.199 0.000 1.203 186 K HN 0.219 nan 8.250 nan 0.000 0.676 187 R N -0.783 119.563 120.500 -0.255 0.000 2.987 187 R HA 0.771 5.111 4.340 -0.000 0.000 0.248 187 R C -0.383 176.004 176.300 0.145 0.000 1.264 187 R CA -0.707 55.399 56.100 0.010 0.000 1.026 187 R CB 2.142 32.438 30.300 -0.006 0.000 1.286 187 R HN 0.850 nan 8.270 nan 0.000 0.483 188 G N 0.717 109.612 108.800 0.157 0.000 2.326 188 G HA2 0.274 4.234 3.960 -0.000 0.000 0.478 188 G HA3 0.274 4.234 3.960 -0.000 0.000 0.478 188 G C -2.082 172.905 174.900 0.144 0.000 1.551 188 G CA -0.643 44.547 45.100 0.151 0.000 0.946 188 G HN 0.562 nan 8.290 nan 0.000 0.671 189 D N -0.637 119.827 120.400 0.105 0.000 2.694 189 D HA 0.748 5.388 4.640 -0.000 0.000 0.260 189 D C 0.331 176.688 176.300 0.096 0.000 1.250 189 D CA 0.648 54.712 54.000 0.106 0.000 0.763 189 D CB 1.679 42.516 40.800 0.061 0.000 1.311 189 D HN 1.159 nan 8.370 nan 0.000 0.420 190 A N 0.126 123.015 122.820 0.114 0.000 2.249 190 A HA 0.766 5.086 4.320 -0.000 0.000 0.281 190 A C -0.003 177.608 177.584 0.045 0.000 1.127 190 A CA -0.126 51.965 52.037 0.091 0.000 0.833 190 A CB 0.710 19.773 19.000 0.106 0.000 1.140 190 A HN 0.697 nan 8.150 nan 0.000 0.502 191 c N -1.705 116.921 118.600 0.044 0.000 3.293 191 c HA 0.568 5.138 4.570 -0.000 0.000 0.362 191 c C -0.915 173.212 174.090 0.061 0.000 1.539 191 c CA -0.564 55.786 56.329 0.036 0.000 1.201 191 c CB 0.578 43.096 42.510 0.013 0.000 1.770 191 c HN 0.989 nan 8.230 nan 0.000 0.440 192 E N 0.500 120.740 120.200 0.066 0.000 2.529 192 E HA 0.403 4.752 4.350 -0.000 0.000 0.259 192 E C 0.967 177.631 176.600 0.107 0.000 0.966 192 E CA 2.102 58.563 56.400 0.102 0.000 0.937 192 E CB 0.112 29.877 29.700 0.108 0.000 0.923 192 E HN 1.346 nan 8.360 nan 0.000 0.468 193 G N 3.288 112.162 108.800 0.125 0.000 2.254 193 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 193 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 193 G C 0.763 175.726 174.900 0.106 0.000 1.003 193 G CA 0.167 45.333 45.100 0.110 0.000 0.622 193 G HN 0.565 nan 8.290 nan 0.000 0.507 194 D N 1.194 121.658 120.400 0.106 0.000 2.348 194 D HA 0.202 4.842 4.640 -0.000 0.000 0.211 194 D C 1.334 177.701 176.300 0.112 0.000 0.998 194 D CA 0.688 54.752 54.000 0.107 0.000 0.873 194 D CB 0.136 40.992 40.800 0.094 0.000 0.925 194 D HN 0.363 nan 8.370 nan 0.000 0.524 195 S N -0.536 115.232 115.700 0.114 0.000 2.558 195 S HA 0.264 4.734 4.470 -0.000 0.000 0.291 195 S C 1.575 176.202 174.600 0.045 0.000 1.306 195 S CA 0.881 59.141 58.200 0.099 0.000 1.056 195 S CB 0.930 64.185 63.200 0.092 0.000 0.836 195 S HN 0.484 nan 8.310 nan 0.000 0.504 196 G N 2.112 110.949 108.800 0.062 0.000 2.241 196 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 196 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 196 G C 0.427 175.411 174.900 0.140 0.000 0.998 196 G CA -0.057 45.087 45.100 0.074 0.000 0.621 196 G HN 1.148 nan 8.290 nan 0.000 0.519 197 G N 1.266 110.160 108.800 0.158 0.000 2.569 197 G HA2 0.555 4.515 3.960 -0.000 0.000 0.249 197 G HA3 0.555 4.515 3.960 -0.000 0.000 0.249 197 G C -1.832 173.208 174.900 0.233 0.000 1.216 197 G CA -0.067 45.147 45.100 0.190 0.000 0.845 197 G HN 0.393 nan 8.290 nan 0.000 0.568 198 P HA 0.292 nan 4.420 nan 0.000 0.286 198 P C -1.361 176.110 177.300 0.284 0.000 1.261 198 P CA -0.579 62.677 63.100 0.260 0.000 0.821 198 P CB 1.500 33.331 31.700 0.217 0.000 1.013 199 F N 4.595 124.642 119.950 0.162 0.000 2.332 199 F HA 0.380 4.907 4.527 -0.000 0.000 0.368 199 F C -0.512 175.361 175.800 0.120 0.000 1.110 199 F CA -0.660 57.391 58.000 0.085 0.000 1.087 199 F CB 0.665 39.633 39.000 -0.053 0.000 1.235 199 F HN 0.157 nan 8.300 nan 0.000 0.470 200 V N 4.436 124.343 119.914 -0.012 0.000 2.881 200 V HA 0.714 4.834 4.120 -0.000 0.000 0.316 200 V C -0.632 175.569 176.094 0.177 0.000 1.070 200 V CA -0.904 61.493 62.300 0.162 0.000 0.976 200 V CB 2.036 33.995 31.823 0.227 0.000 1.038 200 V HN 0.814 nan 8.190 nan 0.000 0.446 201 M N 2.566 122.329 119.600 0.271 0.000 2.446 201 M HA 0.521 5.000 4.480 -0.000 0.000 0.294 201 M C -0.907 175.357 176.300 -0.060 0.000 1.158 201 M CA -0.555 54.816 55.300 0.118 0.000 0.899 201 M CB 2.795 35.445 32.600 0.084 0.000 1.687 201 M HN 0.808 nan 8.290 nan 0.000 0.455 202 K N 1.139 121.252 120.400 -0.478 0.000 2.211 202 K HA 0.380 4.700 4.320 -0.000 0.000 0.275 202 K C 0.260 176.626 176.600 -0.390 0.000 1.024 202 K CA -0.147 55.640 56.287 -0.835 0.000 0.887 202 K CB 1.627 33.282 32.500 -1.409 0.000 1.084 202 K HN 0.742 nan 8.250 nan 0.000 0.463 203 S N 3.613 119.185 115.700 -0.214 0.000 2.163 203 S HA -0.156 4.314 4.470 -0.000 0.000 0.151 203 S C 0.774 175.272 174.600 -0.170 0.000 1.382 203 S CA 1.216 59.340 58.200 -0.128 0.000 2.383 203 S CB -0.456 62.757 63.200 0.022 0.000 0.325 203 S HN 1.042 nan 8.310 nan 0.000 0.349 204 N N 0.803 119.486 118.700 -0.029 0.000 2.300 204 N HA -0.397 4.343 4.740 -0.000 0.000 0.235 204 N C 0.259 175.755 175.510 -0.023 0.000 1.305 204 N CA 1.247 54.293 53.050 -0.007 0.000 0.781 204 N CB -1.460 37.047 38.487 0.033 0.000 1.217 204 N HN 0.668 nan 8.380 nan 0.000 0.603 205 N N -0.996 117.662 118.700 -0.069 0.000 2.863 205 N HA -0.185 4.555 4.740 -0.000 0.000 0.245 205 N C -0.858 174.561 175.510 -0.151 0.000 1.001 205 N CA 1.457 54.438 53.050 -0.116 0.000 0.901 205 N CB -0.683 37.770 38.487 -0.057 0.000 1.124 205 N HN 0.593 nan 8.380 nan 0.000 0.582 206 R N -0.878 119.552 120.500 -0.117 0.000 2.500 206 R HA 0.356 4.696 4.340 -0.000 0.000 0.277 206 R C -0.445 175.663 176.300 -0.320 0.000 1.026 206 R CA -0.426 55.574 56.100 -0.167 0.000 1.058 206 R CB 0.540 30.713 30.300 -0.213 0.000 1.078 206 R HN 0.115 nan 8.270 nan 0.000 0.509 207 W N 1.786 122.931 121.300 -0.258 0.000 2.351 207 W HA 0.277 4.937 4.660 -0.000 0.000 0.311 207 W C -0.548 175.620 176.519 -0.586 0.000 1.168 207 W CA -0.068 57.113 57.345 -0.273 0.000 1.200 207 W CB 0.602 29.926 29.460 -0.226 0.000 1.221 207 W HN 0.405 nan 8.180 nan 0.000 0.519 208 Y N 1.456 121.760 120.300 0.006 0.000 2.364 208 Y HA 0.212 4.761 4.550 -0.000 0.000 0.340 208 Y C 0.238 176.134 175.900 -0.006 0.000 0.975 208 Y CA -1.280 56.795 58.100 -0.042 0.000 1.089 208 Y CB 1.747 40.184 38.460 -0.038 0.000 1.192 208 Y HN 0.310 nan 8.280 nan 0.000 0.454 209 Q N 3.757 123.605 119.800 0.081 0.000 2.361 209 Q HA 0.177 4.517 4.340 -0.000 0.000 0.250 209 Q C 0.084 176.222 176.000 0.230 0.000 1.023 209 Q CA -0.351 55.525 55.803 0.121 0.000 0.915 209 Q CB 0.570 29.339 28.738 0.051 0.000 1.238 209 Q HN 0.766 nan 8.270 nan 0.000 0.451 210 M N 1.915 121.692 119.600 0.295 0.000 2.435 210 M HA 0.259 4.739 4.480 -0.000 0.000 0.265 210 M C 0.766 177.288 176.300 0.370 0.000 1.104 210 M CA 0.548 55.998 55.300 0.251 0.000 1.140 210 M CB 0.003 32.670 32.600 0.112 0.000 1.372 210 M HN 0.560 nan 8.290 nan 0.000 0.456 211 G N 0.234 109.321 108.800 0.478 0.000 2.725 211 G HA2 0.738 4.697 3.960 -0.000 0.000 0.288 211 G HA3 0.738 4.697 3.960 -0.000 0.000 0.288 211 G C -1.476 173.646 174.900 0.370 0.000 1.399 211 G CA -0.614 44.749 45.100 0.438 0.000 0.859 211 G HN 0.134 nan 8.290 nan 0.000 0.479 212 I N 0.587 121.339 120.570 0.304 0.000 2.466 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 212 I C -0.006 176.261 176.117 0.251 0.000 1.026 212 I CA -1.045 60.420 61.300 0.275 0.000 1.078 212 I CB 2.326 40.445 38.000 0.199 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 4.949 125.018 119.914 0.258 0.000 2.557 213 V HA -0.054 4.066 4.120 -0.000 0.000 0.301 213 V C 0.913 177.017 176.094 0.016 0.000 1.026 213 V CA 0.911 63.221 62.300 0.016 0.000 1.137 213 V CB 0.889 32.770 31.823 0.098 0.000 0.917 213 V HN 0.990 nan 8.190 nan 0.000 0.484 214 S N 5.029 120.670 115.700 -0.100 0.000 3.148 214 S HA 0.316 4.785 4.470 -0.000 0.000 0.246 214 S C -0.049 174.720 174.600 0.281 0.000 1.041 214 S CA 0.010 58.324 58.200 0.189 0.000 0.813 214 S CB 0.523 63.853 63.200 0.217 0.000 0.813 214 S HN 0.879 nan 8.310 nan 0.000 0.546 215 W N -0.161 121.094 121.300 -0.075 0.000 2.959 215 W HA 0.643 5.303 4.660 -0.000 0.000 0.358 215 W C -0.427 176.085 176.519 -0.012 0.000 1.228 215 W CA -0.512 56.788 57.345 -0.075 0.000 1.183 215 W CB 0.306 29.691 29.460 -0.125 0.000 1.467 215 W HN 0.467 nan 8.180 nan 0.000 0.578 216 G N 0.167 109.178 108.800 0.352 0.000 2.489 216 G HA2 0.516 4.476 3.960 -0.000 0.000 0.305 216 G HA3 0.516 4.476 3.960 -0.000 0.000 0.305 216 G C -2.053 173.027 174.900 0.300 0.000 1.311 216 G CA -0.796 44.431 45.100 0.213 0.000 0.813 216 G HN 0.527 nan 8.290 nan 0.000 0.480 220 c N 0.527 119.129 118.600 0.003 0.000 3.327 220 c HA 0.809 5.379 4.570 -0.000 0.000 0.192 220 c C 0.106 174.189 174.090 -0.012 0.000 1.603 220 c CA -0.586 55.742 56.329 -0.002 0.000 1.222 220 c CB -1.250 41.256 42.510 -0.007 0.000 1.981 220 c HN 0.656 nan 8.230 nan 0.000 0.563 221 R N 0.471 120.942 120.500 -0.049 0.000 3.964 221 R HA 0.128 4.467 4.340 -0.000 0.000 0.244 221 R C -2.067 174.179 176.300 -0.090 0.000 1.004 221 R CA -0.675 55.394 56.100 -0.053 0.000 1.148 221 R CB 0.682 30.959 30.300 -0.039 0.000 1.234 221 R HN 0.253 nan 8.270 nan 0.000 0.567 222 D N 0.823 121.185 120.400 -0.063 0.000 2.493 222 D HA 0.191 4.831 4.640 -0.000 0.000 0.240 222 D C 1.437 177.673 176.300 -0.107 0.000 1.142 222 D CA 2.197 56.155 54.000 -0.071 0.000 0.872 222 D CB 0.770 41.554 40.800 -0.027 0.000 1.173 222 D HN 0.782 nan 8.370 nan 0.000 0.467 223 G N 1.276 109.970 108.800 -0.175 0.000 2.179 223 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 223 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 223 G C 0.276 174.989 174.900 -0.312 0.000 0.977 223 G CA 0.182 45.187 45.100 -0.159 0.000 0.641 223 G HN 0.431 nan 8.290 nan 0.000 0.533 224 K N -0.586 119.515 120.400 -0.500 0.000 2.281 224 K HA 0.785 5.105 4.320 -0.000 0.000 0.242 224 K C -0.983 175.141 176.600 -0.793 0.000 0.971 224 K CA -0.709 55.346 56.287 -0.386 0.000 0.834 224 K CB 1.766 34.191 32.500 -0.126 0.000 1.181 224 K HN 0.190 nan 8.250 nan 0.000 0.435 225 Y N -1.398 118.912 120.300 0.018 0.000 2.553 225 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 225 Y C 0.732 176.519 175.900 -0.189 0.000 1.019 225 Y CA -1.084 56.950 58.100 -0.109 0.000 1.032 225 Y CB 2.050 40.366 38.460 -0.241 0.000 1.284 225 Y HN 0.707 nan 8.280 nan 0.000 0.466 226 G N 1.115 109.871 108.800 -0.073 0.000 2.444 226 G HA2 0.482 4.442 3.960 -0.000 0.000 0.268 226 G HA3 0.482 4.442 3.960 -0.000 0.000 0.268 226 G C -1.466 173.076 174.900 -0.597 0.000 1.203 226 G CA -0.156 44.802 45.100 -0.236 0.000 0.835 226 G HN 0.324 nan 8.290 nan 0.000 0.543 227 F N -0.051 119.344 119.950 -0.924 0.000 2.480 227 F HA 0.593 5.120 4.527 -0.000 0.000 0.329 227 F C -0.473 174.642 175.800 -1.141 0.000 1.091 227 F CA -0.433 56.949 58.000 -1.029 0.000 0.972 227 F CB 2.180 40.163 39.000 -1.695 0.000 1.150 227 F HN 0.322 nan 8.300 nan 0.000 0.467 228 Y N -0.268 119.660 120.300 -0.621 0.000 2.477 228 Y HA 0.404 4.954 4.550 -0.000 0.000 0.347 228 Y C 0.081 175.720 175.900 -0.435 0.000 0.981 228 Y CA -1.369 56.351 58.100 -0.632 0.000 1.033 228 Y CB 1.741 39.427 38.460 -1.290 0.000 1.245 228 Y HN 0.402 nan 8.280 nan 0.000 0.455 229 T N 2.564 117.119 114.554 0.002 0.000 2.888 229 T HA -0.031 4.318 4.350 -0.000 0.000 0.301 229 T C -0.261 174.575 174.700 0.226 0.000 1.001 229 T CA -0.045 62.132 62.100 0.128 0.000 1.147 229 T CB -0.162 68.796 68.868 0.150 0.000 0.931 229 T HN 0.445 nan 8.240 nan 0.000 0.541 230 H N 4.347 123.542 119.070 0.209 0.000 3.089 230 H HA 0.174 4.730 4.556 -0.000 0.000 0.262 230 H C 0.992 176.468 175.328 0.247 0.000 1.160 230 H CA -0.627 55.627 56.048 0.344 0.000 1.482 230 H CB -0.020 29.916 29.762 0.291 0.000 1.511 230 H HN 0.381 nan 8.280 nan 0.000 0.483 231 V N 6.039 126.239 119.914 0.476 0.000 2.343 231 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 231 V C 2.209 178.515 176.094 0.355 0.000 1.051 231 V CA 1.793 64.309 62.300 0.361 0.000 1.036 231 V CB -0.883 31.128 31.823 0.312 0.000 0.654 231 V HN 0.589 nan 8.190 nan 0.000 0.451 232 F N 1.244 121.393 119.950 0.331 0.000 2.171 232 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 232 F C 2.538 178.397 175.800 0.097 0.000 1.090 232 F CA 1.484 59.604 58.000 0.201 0.000 1.293 232 F CB -0.328 38.789 39.000 0.196 0.000 1.013 232 F HN -0.027 nan 8.300 nan 0.000 0.486 233 R N 0.330 120.736 120.500 -0.156 0.000 2.152 233 R HA -0.062 4.277 4.340 -0.000 0.000 0.232 233 R C 1.805 177.981 176.300 -0.206 0.000 1.117 233 R CA 1.147 57.042 56.100 -0.343 0.000 0.981 233 R CB -0.781 29.292 30.300 -0.378 0.000 0.870 233 R HN 0.378 nan 8.270 nan 0.000 0.451 234 L N 0.189 121.379 121.223 -0.056 0.000 2.769 234 L HA 0.140 4.479 4.340 -0.000 0.000 0.240 234 L C 1.850 178.798 176.870 0.130 0.000 1.163 234 L CA -0.180 54.701 54.840 0.068 0.000 0.962 234 L CB 0.102 42.229 42.059 0.113 0.000 1.258 234 L HN -0.108 nan 8.230 nan 0.000 0.513 235 K N 1.096 121.473 120.400 -0.039 0.000 2.063 235 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 235 K C 2.053 178.635 176.600 -0.030 0.000 1.048 235 K CA 1.455 57.727 56.287 -0.025 0.000 0.928 235 K CB 0.129 32.566 32.500 -0.104 0.000 0.713 235 K HN -0.059 nan 8.250 nan 0.000 0.442 236 K N -0.429 119.934 120.400 -0.062 0.000 2.063 236 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 236 K C 1.993 178.599 176.600 0.010 0.000 1.048 236 K CA 1.580 57.846 56.287 -0.034 0.000 0.928 236 K CB -0.728 31.753 32.500 -0.032 0.000 0.713 236 K HN 0.413 nan 8.250 nan 0.000 0.442 237 W N 1.779 123.042 121.300 -0.062 0.000 2.381 237 W HA -0.083 4.577 4.660 -0.000 0.000 0.301 237 W C 1.782 178.232 176.519 -0.114 0.000 1.205 237 W CA 1.111 58.422 57.345 -0.057 0.000 1.285 237 W CB -0.307 29.191 29.460 0.064 0.000 1.133 237 W HN -0.071 nan 8.180 nan 0.000 0.521 238 I N 0.630 121.121 120.570 -0.133 0.000 2.127 238 I HA -0.397 3.772 4.170 -0.000 0.000 0.241 238 I C 2.546 178.324 176.117 -0.566 0.000 1.075 238 I CA 1.905 62.943 61.300 -0.436 0.000 1.334 238 I CB -0.865 37.061 38.000 -0.123 0.000 1.040 238 I HN 0.091 nan 8.210 nan 0.000 0.405 239 Q N 0.501 120.088 119.800 -0.354 0.000 2.096 239 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 239 Q C 2.268 178.018 176.000 -0.417 0.000 0.982 239 Q CA 1.683 57.278 55.803 -0.345 0.000 0.850 239 Q CB -0.190 28.430 28.738 -0.195 0.000 0.901 239 Q HN 0.390 nan 8.270 nan 0.000 0.422 240 K N 0.405 120.569 120.400 -0.394 0.000 2.026 240 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 240 K C 1.963 178.251 176.600 -0.519 0.000 1.048 240 K CA 1.379 57.443 56.287 -0.371 0.000 0.929 240 K CB 0.011 32.340 32.500 -0.286 0.000 0.713 240 K HN 0.042 nan 8.250 nan 0.000 0.439 241 V N 1.651 121.088 119.914 -0.795 0.000 2.295 241 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 241 V C 2.329 177.827 176.094 -0.992 0.000 1.049 241 V CA 1.796 63.541 62.300 -0.924 0.000 1.024 241 V CB -0.319 30.729 31.823 -1.291 0.000 0.648 241 V HN 0.328 nan 8.190 nan 0.000 0.447 242 I N 0.043 119.913 120.570 -1.166 0.000 2.252 242 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 242 I C 2.257 177.676 176.117 -1.163 0.000 1.102 242 I CA 1.451 61.892 61.300 -1.431 0.000 1.385 242 I CB -0.507 36.696 38.000 -1.327 0.000 1.064 242 I HN 0.308 nan 8.210 nan 0.000 0.414 243 D N 0.309 120.303 120.400 -0.677 0.000 2.144 243 D HA -0.252 4.388 4.640 -0.000 0.000 0.199 243 D C 2.085 178.245 176.300 -0.234 0.000 0.984 243 D CA 1.290 55.059 54.000 -0.385 0.000 0.834 243 D CB -0.143 40.512 40.800 -0.241 0.000 0.955 243 D HN 0.453 nan 8.370 nan 0.000 0.465 244 Q N -1.199 118.449 119.800 -0.253 0.000 2.391 244 Q HA 0.050 4.390 4.340 -0.000 0.000 0.211 244 Q C -0.300 175.787 176.000 0.145 0.000 0.908 244 Q CA -0.049 55.734 55.803 -0.033 0.000 0.920 244 Q CB 0.337 29.033 28.738 -0.069 0.000 1.056 244 Q HN 0.044 nan 8.270 nan 0.000 0.523 245 F N 0.000 119.904 119.950 -0.076 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.057 58.000 0.095 0.000 1.383 245 F CB 0.000 39.130 39.000 0.218 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574