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 1i1l_1_A DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWGAYLGAE ALEQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.113 176.600 -0.812 0.000 0.988 4 K CA 0.000 55.562 56.287 -1.209 0.000 0.838 4 K CB 0.000 32.047 32.500 -0.755 0.000 1.064 5 A N 1.916 124.140 122.820 -0.993 0.000 2.534 5 A HA 0.521 4.837 4.320 -0.007 0.000 0.300 5 A C -0.646 176.798 177.584 -0.234 0.000 1.223 5 A CA -0.362 51.489 52.037 -0.310 0.000 0.666 5 A CB 0.654 19.689 19.000 0.058 0.000 1.316 5 A HN 0.647 nan 8.150 nan 0.000 0.468 6 D N -1.184 119.148 120.400 -0.114 0.000 2.216 6 D HA 0.161 4.797 4.640 -0.007 0.000 0.208 6 D C -0.503 175.509 176.300 -0.480 0.000 0.960 6 D CA 1.815 55.601 54.000 -0.358 0.000 0.861 6 D CB 0.128 40.630 40.800 -0.496 0.000 0.985 6 D HN 0.457 nan 8.370 nan 0.000 0.493 7 Y N -0.529 119.918 120.300 0.245 0.000 2.576 7 Y HA 0.537 5.083 4.550 -0.006 0.000 0.346 7 Y C -0.117 175.950 175.900 0.277 0.000 1.018 7 Y CA -0.964 57.281 58.100 0.242 0.000 1.050 7 Y CB 2.250 40.816 38.460 0.177 0.000 1.280 7 Y HN -0.339 nan 8.280 nan 0.000 0.474 8 I N 0.908 121.705 120.570 0.378 0.000 2.533 8 I HA 0.146 4.312 4.170 -0.007 0.000 0.290 8 I C -1.356 174.943 176.117 0.303 0.000 1.056 8 I CA -0.750 60.703 61.300 0.255 0.000 1.057 8 I CB 1.875 39.882 38.000 0.012 0.000 1.240 8 I HN 0.655 nan 8.210 nan 0.000 0.423 9 W N 7.665 129.041 121.300 0.128 0.000 2.356 9 W HA 0.316 4.972 4.660 -0.007 0.000 0.311 9 W C -1.275 175.350 176.519 0.176 0.000 1.328 9 W CA -0.068 57.361 57.345 0.141 0.000 1.251 9 W CB 0.493 30.017 29.460 0.107 0.000 1.280 9 W HN 0.316 nan 8.180 nan 0.000 0.524 10 F N 8.343 128.088 119.950 -0.342 0.000 2.577 10 F HA 0.150 4.673 4.527 -0.006 0.000 0.344 10 F C 0.228 175.666 175.800 -0.604 0.000 1.145 10 F CA -1.096 56.727 58.000 -0.295 0.000 0.996 10 F CB 0.638 39.557 39.000 -0.135 0.000 1.248 10 F HN 0.433 nan 8.300 nan 0.000 0.447 11 N N 4.083 122.630 118.700 -0.255 0.000 2.727 11 N HA -0.214 4.522 4.740 -0.007 0.000 0.249 11 N C 0.764 175.866 175.510 -0.679 0.000 1.048 11 N CA 1.515 54.338 53.050 -0.378 0.000 0.714 11 N CB -1.111 37.262 38.487 -0.190 0.000 0.959 11 N HN 1.178 nan 8.380 nan 0.000 0.544 12 G N -1.303 106.549 108.800 -1.579 0.000 2.194 12 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.236 12 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.236 12 G C -0.228 174.284 174.900 -0.647 0.000 0.987 12 G CA 0.460 45.073 45.100 -0.811 0.000 0.635 12 G HN 0.517 nan 8.290 nan 0.000 0.520 13 E N 0.269 120.029 120.200 -0.734 0.000 2.238 13 E HA 0.563 4.909 4.350 -0.007 0.000 0.267 13 E C -0.066 176.381 176.600 -0.254 0.000 0.887 13 E CA -1.082 55.102 56.400 -0.359 0.000 0.769 13 E CB 1.048 30.609 29.700 -0.232 0.000 1.187 13 E HN 0.044 nan 8.360 nan 0.000 0.416 14 M N 2.939 122.495 119.600 -0.074 0.000 2.264 14 M HA 0.204 4.680 4.480 -0.007 0.000 0.340 14 M C -0.587 175.773 176.300 0.100 0.000 1.420 14 M CA -0.221 55.109 55.300 0.050 0.000 1.254 14 M CB -0.040 32.549 32.600 -0.017 0.000 1.575 14 M HN 0.246 nan 8.290 nan 0.000 0.452 15 V N 4.835 124.862 119.914 0.188 0.000 2.612 15 V HA 0.435 4.551 4.120 -0.007 0.000 0.301 15 V C 0.802 177.101 176.094 0.342 0.000 1.046 15 V CA -1.021 61.410 62.300 0.217 0.000 0.946 15 V CB 1.872 33.806 31.823 0.185 0.000 1.003 15 V HN 0.691 nan 8.190 nan 0.000 0.459 16 R N 2.312 122.990 120.500 0.296 0.000 2.590 16 R HA -0.025 4.311 4.340 -0.007 0.000 0.274 16 R C 1.124 177.533 176.300 0.181 0.000 1.061 16 R CA -0.228 55.986 56.100 0.191 0.000 1.081 16 R CB 0.490 30.852 30.300 0.104 0.000 0.984 16 R HN 0.931 nan 8.270 nan 0.000 0.448 17 W N 3.435 124.703 121.300 -0.053 0.000 2.304 17 W HA -0.277 4.378 4.660 -0.007 0.000 0.315 17 W C 0.687 177.187 176.519 -0.032 0.000 1.233 17 W CA 2.064 59.385 57.345 -0.039 0.000 1.261 17 W CB 0.094 29.502 29.460 -0.088 0.000 1.150 17 W HN 0.650 nan 8.180 nan 0.000 0.494 18 E N -0.166 120.202 120.200 0.280 0.000 2.268 18 E HA -0.154 4.192 4.350 -0.007 0.000 0.195 18 E C 1.269 177.913 176.600 0.074 0.000 0.995 18 E CA 1.406 57.909 56.400 0.171 0.000 0.836 18 E CB -0.448 29.325 29.700 0.121 0.000 0.763 18 E HN 0.179 nan 8.360 nan 0.000 0.491 19 D N 0.006 120.450 120.400 0.074 0.000 2.349 19 D HA 0.102 4.738 4.640 -0.007 0.000 0.214 19 D C -0.039 176.311 176.300 0.083 0.000 1.063 19 D CA 0.135 54.173 54.000 0.063 0.000 0.847 19 D CB 0.355 41.195 40.800 0.066 0.000 0.933 19 D HN 0.075 nan 8.370 nan 0.000 0.513 20 A N 1.393 124.246 122.820 0.054 0.000 3.037 20 A HA 0.167 4.483 4.320 -0.007 0.000 0.272 20 A C 0.467 178.079 177.584 0.046 0.000 1.723 20 A CA -0.039 52.055 52.037 0.096 0.000 1.413 20 A CB -0.317 18.609 19.000 -0.125 0.000 1.112 20 A HN -0.092 nan 8.150 nan 0.000 0.606 21 K N -0.076 120.416 120.400 0.153 0.000 2.221 21 K HA 0.749 5.065 4.320 -0.007 0.000 0.243 21 K C -1.170 175.550 176.600 0.200 0.000 0.968 21 K CA -0.680 55.662 56.287 0.092 0.000 0.846 21 K CB 2.506 35.029 32.500 0.038 0.000 1.141 21 K HN 0.230 nan 8.250 nan 0.000 0.434 22 V N 1.133 121.120 119.914 0.121 0.000 2.971 22 V HA 0.151 4.267 4.120 -0.007 0.000 0.309 22 V C -1.107 175.069 176.094 0.137 0.000 1.130 22 V CA -0.779 61.640 62.300 0.199 0.000 0.964 22 V CB 1.953 33.910 31.823 0.224 0.000 1.029 22 V HN 0.844 nan 8.190 nan 0.000 0.427 23 H N 2.338 121.468 119.070 0.101 0.000 2.871 23 H HA 0.145 4.697 4.556 -0.007 0.000 0.355 23 H C 0.845 176.212 175.328 0.064 0.000 1.092 23 H CA 1.079 57.167 56.048 0.068 0.000 1.420 23 H CB 1.690 31.491 29.762 0.064 0.000 1.400 23 H HN 0.424 nan 8.280 nan 0.000 0.604 24 V N 5.159 125.132 119.914 0.098 0.000 3.241 24 V HA -0.128 3.988 4.120 -0.007 0.000 0.269 24 V C 1.027 177.331 176.094 0.350 0.000 1.151 24 V CA 1.272 63.660 62.300 0.147 0.000 1.158 24 V CB -0.391 31.436 31.823 0.007 0.000 0.764 24 V HN 0.774 nan 8.190 nan 0.000 0.508 25 M N -0.212 119.696 119.600 0.514 0.000 2.475 25 M HA 0.272 4.748 4.480 -0.007 0.000 0.261 25 M C 0.788 177.152 176.300 0.107 0.000 1.177 25 M CA 0.187 55.624 55.300 0.228 0.000 0.979 25 M CB -0.256 32.346 32.600 0.003 0.000 1.482 25 M HN 0.189 nan 8.290 nan 0.000 0.484 26 S N 0.315 116.148 115.700 0.221 0.000 2.533 26 S HA -0.000 4.466 4.470 -0.007 0.000 0.282 26 S C 1.230 175.972 174.600 0.238 0.000 1.304 26 S CA -0.057 58.282 58.200 0.231 0.000 1.063 26 S CB 0.711 64.085 63.200 0.290 0.000 0.881 26 S HN 0.457 nan 8.310 nan 0.000 0.493 27 H N 3.786 122.925 119.070 0.116 0.000 2.321 27 H HA -0.235 4.317 4.556 -0.006 0.000 0.295 27 H C 2.093 177.527 175.328 0.177 0.000 1.102 27 H CA 2.415 58.548 56.048 0.141 0.000 1.266 27 H CB -0.215 29.619 29.762 0.120 0.000 1.363 27 H HN 0.752 nan 8.280 nan 0.000 0.492 28 A N 0.160 123.166 122.820 0.310 0.000 2.024 28 A HA -0.132 4.184 4.320 -0.007 0.000 0.220 28 A C 2.477 180.094 177.584 0.055 0.000 1.164 28 A CA 1.461 53.613 52.037 0.191 0.000 0.643 28 A CB -0.706 18.416 19.000 0.204 0.000 0.806 28 A HN 0.508 nan 8.150 nan 0.000 0.451 29 L N -1.890 119.356 121.223 0.040 0.000 2.217 29 L HA -0.127 4.209 4.340 -0.007 0.000 0.211 29 L C 2.281 179.022 176.870 -0.215 0.000 1.107 29 L CA 1.200 55.991 54.840 -0.082 0.000 0.783 29 L CB -0.331 41.681 42.059 -0.079 0.000 0.919 29 L HN 0.502 nan 8.230 nan 0.000 0.442 30 H N -2.749 116.119 119.070 -0.336 0.000 2.516 30 H HA 0.034 4.587 4.556 -0.006 0.000 0.284 30 H C 0.654 175.566 175.328 -0.694 0.000 0.999 30 H CA 0.947 56.622 56.048 -0.621 0.000 1.303 30 H CB 0.243 29.373 29.762 -1.053 0.000 1.452 30 H HN 0.235 nan 8.280 nan 0.000 0.530 31 Y N -1.280 119.010 120.300 -0.018 0.000 2.557 31 Y HA 0.315 4.861 4.550 -0.006 0.000 0.247 31 Y C 1.503 177.419 175.900 0.027 0.000 1.164 31 Y CA -0.059 58.018 58.100 -0.039 0.000 1.218 31 Y CB 1.082 39.440 38.460 -0.169 0.000 1.210 31 Y HN 0.246 nan 8.280 nan 0.000 0.529 32 G N 1.281 110.157 108.800 0.126 0.000 2.187 32 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.261 32 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.261 32 G C 0.407 175.400 174.900 0.154 0.000 1.000 32 G CA 0.764 45.935 45.100 0.119 0.000 0.718 32 G HN 0.404 nan 8.290 nan 0.000 0.519 33 T N -0.459 114.224 114.554 0.214 0.000 4.219 33 T HA 0.558 4.904 4.350 -0.007 0.000 0.263 33 T C 0.462 175.211 174.700 0.082 0.000 1.217 33 T CA 0.477 62.714 62.100 0.228 0.000 1.145 33 T CB 0.183 69.268 68.868 0.362 0.000 1.298 33 T HN 1.521 nan 8.240 nan 0.000 0.999 34 S N 0.181 115.975 115.700 0.157 0.000 2.588 34 S HA 0.783 5.249 4.470 -0.007 0.000 0.275 34 S C -1.087 173.689 174.600 0.294 0.000 1.130 34 S CA -0.892 57.419 58.200 0.186 0.000 0.855 34 S CB 2.039 65.351 63.200 0.186 0.000 1.116 34 S HN 0.313 nan 8.310 nan 0.000 0.472 35 V N 2.654 122.757 119.914 0.316 0.000 2.709 35 V HA 0.831 4.948 4.120 -0.007 0.000 0.308 35 V C -1.125 175.160 176.094 0.318 0.000 1.062 35 V CA -0.618 61.861 62.300 0.298 0.000 0.901 35 V CB 1.420 33.427 31.823 0.306 0.000 1.003 35 V HN 0.999 nan 8.190 nan 0.000 0.425 36 F N 2.445 122.462 119.950 0.112 0.000 2.692 36 F HA 0.930 5.453 4.527 -0.007 0.000 0.320 36 F C -0.705 175.144 175.800 0.083 0.000 1.123 36 F CA -0.773 57.272 58.000 0.075 0.000 0.961 36 F CB 1.659 40.676 39.000 0.028 0.000 1.383 36 F HN 0.305 nan 8.300 nan 0.000 0.483 37 E N -0.255 120.089 120.200 0.240 0.000 2.433 37 E HA 0.618 4.965 4.350 -0.007 0.000 0.273 37 E C -1.307 175.409 176.600 0.193 0.000 0.950 37 E CA -1.013 55.461 56.400 0.124 0.000 0.796 37 E CB 2.062 31.823 29.700 0.101 0.000 1.330 37 E HN 1.026 nan 8.360 nan 0.000 0.455 38 G N 1.175 110.007 108.800 0.055 0.000 2.730 38 G HA2 0.641 4.597 3.960 -0.007 0.000 0.291 38 G HA3 0.641 4.597 3.960 -0.007 0.000 0.291 38 G C -0.636 173.978 174.900 -0.476 0.000 1.456 38 G CA -0.326 44.706 45.100 -0.114 0.000 0.996 38 G HN 0.241 nan 8.290 nan 0.000 0.528 39 I N 0.860 121.005 120.570 -0.708 0.000 2.740 39 I HA 0.621 4.787 4.170 -0.007 0.000 0.303 39 I C -0.120 175.679 176.117 -0.531 0.000 1.044 39 I CA -1.170 59.729 61.300 -0.668 0.000 1.064 39 I CB 2.896 40.597 38.000 -0.498 0.000 1.249 39 I HN 0.295 nan 8.210 nan 0.000 0.433 40 R N 2.415 122.760 120.500 -0.259 0.000 2.599 40 R HA 0.575 4.911 4.340 -0.007 0.000 0.295 40 R C -1.558 174.639 176.300 -0.172 0.000 0.963 40 R CA -0.377 55.587 56.100 -0.225 0.000 0.883 40 R CB 1.884 32.090 30.300 -0.156 0.000 1.171 40 R HN 0.783 nan 8.270 nan 0.000 0.450 41 C N 5.268 124.404 119.300 -0.274 0.000 2.281 41 C HA 0.578 5.034 4.460 -0.007 0.000 0.325 41 C C -1.137 173.688 174.990 -0.276 0.000 1.282 41 C CA -0.453 58.465 59.018 -0.167 0.000 1.640 41 C CB -0.462 27.193 27.740 -0.142 0.000 2.288 41 C HN 0.786 nan 8.230 nan 0.000 0.507 42 Y N 2.874 123.087 120.300 -0.145 0.000 2.429 42 Y HA 0.370 4.916 4.550 -0.007 0.000 0.342 42 Y C 0.209 176.040 175.900 -0.116 0.000 1.004 42 Y CA -0.317 57.628 58.100 -0.258 0.000 1.075 42 Y CB 1.096 39.105 38.460 -0.751 0.000 1.214 42 Y HN 0.670 nan 8.280 nan 0.000 0.455 43 D N 1.844 122.292 120.400 0.080 0.000 2.325 43 D HA 0.339 4.975 4.640 -0.007 0.000 0.251 43 D C -0.389 175.991 176.300 0.133 0.000 1.196 43 D CA 0.124 54.173 54.000 0.082 0.000 0.866 43 D CB 0.637 41.470 40.800 0.055 0.000 1.101 43 D HN 0.535 nan 8.370 nan 0.000 0.476 44 S N 1.944 117.738 115.700 0.158 0.000 2.841 44 S HA 0.275 4.741 4.470 -0.007 0.000 0.318 44 S C 1.105 175.812 174.600 0.179 0.000 1.127 44 S CA -0.523 57.821 58.200 0.240 0.000 0.883 44 S CB 0.559 63.966 63.200 0.345 0.000 1.271 44 S HN 0.679 nan 8.310 nan 0.000 0.567 45 H N -0.254 118.883 119.070 0.112 0.000 2.545 45 H HA 0.229 4.781 4.556 -0.007 0.000 0.282 45 H C 1.010 176.378 175.328 0.067 0.000 1.020 45 H CA 1.166 57.259 56.048 0.074 0.000 1.243 45 H CB -0.286 29.510 29.762 0.057 0.000 1.377 45 H HN 0.651 nan 8.280 nan 0.000 0.581 46 K N 0.178 120.373 120.400 -0.342 0.000 2.758 46 K HA 0.426 4.742 4.320 -0.007 0.000 0.208 46 K C 0.302 176.856 176.600 -0.076 0.000 1.091 46 K CA -0.190 55.956 56.287 -0.234 0.000 1.059 46 K CB 0.666 32.961 32.500 -0.342 0.000 0.801 46 K HN 0.398 nan 8.250 nan 0.000 0.470 47 G N 2.417 111.208 108.800 -0.016 0.000 2.725 47 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.220 47 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.220 47 G C -2.822 172.105 174.900 0.046 0.000 1.357 47 G CA -0.752 44.361 45.100 0.021 0.000 0.866 47 G HN 0.180 nan 8.290 nan 0.000 0.548 48 P HA 0.389 nan 4.420 nan 0.000 0.264 48 P C -0.434 176.910 177.300 0.073 0.000 1.193 48 P CA 0.325 63.457 63.100 0.053 0.000 0.763 48 P CB 1.491 33.209 31.700 0.031 0.000 0.810 49 V N 4.966 124.949 119.914 0.115 0.000 2.733 49 V HA 0.198 4.314 4.120 -0.007 0.000 0.306 49 V C -0.557 175.652 176.094 0.192 0.000 1.084 49 V CA -0.902 61.495 62.300 0.162 0.000 0.905 49 V CB 2.734 34.695 31.823 0.230 0.000 1.010 49 V HN 0.203 nan 8.190 nan 0.000 0.424 50 V N 6.732 126.729 119.914 0.138 0.000 2.385 50 V HA 0.326 4.442 4.120 -0.007 0.000 0.269 50 V C -0.011 176.258 176.094 0.290 0.000 1.043 50 V CA -0.435 61.919 62.300 0.090 0.000 0.906 50 V CB 0.938 32.623 31.823 -0.230 0.000 0.995 50 V HN 0.710 nan 8.190 nan 0.000 0.467 51 F N 6.403 126.500 119.950 0.244 0.000 2.506 51 F HA 0.335 4.858 4.527 -0.007 0.000 0.371 51 F C 1.340 177.305 175.800 0.275 0.000 1.078 51 F CA -0.724 57.473 58.000 0.328 0.000 1.195 51 F CB -0.243 39.028 39.000 0.452 0.000 1.099 51 F HN 0.632 nan 8.300 nan 0.000 0.548 52 R N 4.345 124.675 120.500 -0.284 0.000 3.251 52 R HA -0.322 4.014 4.340 -0.007 0.000 0.249 52 R C 1.249 177.627 176.300 0.129 0.000 0.949 52 R CA 1.070 57.022 56.100 -0.247 0.000 0.645 52 R CB -2.235 27.635 30.300 -0.718 0.000 1.065 52 R HN 0.920 nan 8.270 nan 0.000 0.452 53 H N 0.833 119.946 119.070 0.071 0.000 2.267 53 H HA -0.154 4.399 4.556 -0.006 0.000 0.297 53 H C 2.375 177.745 175.328 0.070 0.000 1.080 53 H CA 1.851 57.950 56.048 0.083 0.000 1.278 53 H CB 0.199 29.999 29.762 0.064 0.000 1.365 53 H HN 0.425 nan 8.280 nan 0.000 0.489 54 R N 0.541 121.075 120.500 0.058 0.000 2.091 54 R HA -0.170 4.166 4.340 -0.007 0.000 0.238 54 R C 2.089 178.382 176.300 -0.010 0.000 1.136 54 R CA 2.059 58.133 56.100 -0.043 0.000 0.959 54 R CB 0.018 30.304 30.300 -0.024 0.000 0.856 54 R HN 0.406 nan 8.270 nan 0.000 0.437 55 E N -0.855 119.337 120.200 -0.014 0.000 2.085 55 E HA -0.194 4.152 4.350 -0.007 0.000 0.194 55 E C 1.852 178.382 176.600 -0.116 0.000 0.994 55 E CA 1.833 58.176 56.400 -0.094 0.000 0.801 55 E CB -0.190 29.392 29.700 -0.197 0.000 0.743 55 E HN 0.552 nan 8.360 nan 0.000 0.453 56 H N -1.030 118.028 119.070 -0.019 0.000 2.389 56 H HA -0.010 4.542 4.556 -0.007 0.000 0.299 56 H C 1.641 176.980 175.328 0.019 0.000 1.081 56 H CA 1.308 57.356 56.048 -0.000 0.000 1.345 56 H CB 0.156 29.931 29.762 0.023 0.000 1.393 56 H HN 0.077 nan 8.280 nan 0.000 0.520 57 M N -0.064 119.618 119.600 0.137 0.000 2.254 57 M HA -0.104 4.372 4.480 -0.007 0.000 0.265 57 M C 2.162 178.530 176.300 0.114 0.000 1.066 57 M CA 1.134 56.493 55.300 0.100 0.000 1.123 57 M CB -0.571 32.038 32.600 0.015 0.000 1.388 57 M HN 0.277 nan 8.290 nan 0.000 0.425 58 Q N 0.720 120.548 119.800 0.048 0.000 2.119 58 Q HA -0.106 4.230 4.340 -0.007 0.000 0.201 58 Q C 2.076 178.107 176.000 0.052 0.000 0.972 58 Q CA 1.638 57.460 55.803 0.032 0.000 0.847 58 Q CB -0.244 28.482 28.738 -0.020 0.000 0.903 58 Q HN 0.444 nan 8.270 nan 0.000 0.433 59 R N -0.642 119.868 120.500 0.016 0.000 2.115 59 R HA -0.004 4.332 4.340 -0.007 0.000 0.226 59 R C 2.125 178.447 176.300 0.036 0.000 1.100 59 R CA 0.794 56.891 56.100 -0.005 0.000 0.980 59 R CB -0.232 30.031 30.300 -0.062 0.000 0.875 59 R HN 0.395 nan 8.270 nan 0.000 0.445 60 L N -0.019 121.247 121.223 0.072 0.000 2.046 60 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 60 L C 1.848 178.752 176.870 0.057 0.000 1.077 60 L CA 1.795 56.675 54.840 0.066 0.000 0.747 60 L CB -0.300 41.805 42.059 0.076 0.000 0.896 60 L HN 0.370 nan 8.230 nan 0.000 0.432 61 H N -0.545 118.548 119.070 0.037 0.000 2.389 61 H HA -0.160 4.392 4.556 -0.007 0.000 0.299 61 H C 1.851 177.196 175.328 0.029 0.000 1.081 61 H CA 1.707 57.778 56.048 0.038 0.000 1.345 61 H CB 0.174 29.945 29.762 0.016 0.000 1.393 61 H HN 0.323 nan 8.280 nan 0.000 0.520 62 D N -0.720 119.755 120.400 0.125 0.000 2.117 62 D HA -0.096 4.540 4.640 -0.007 0.000 0.198 62 D C 2.179 178.498 176.300 0.032 0.000 0.982 62 D CA 1.084 55.114 54.000 0.052 0.000 0.828 62 D CB -0.214 40.591 40.800 0.008 0.000 0.967 62 D HN 0.222 nan 8.370 nan 0.000 0.464 63 S N 0.319 116.048 115.700 0.049 0.000 2.383 63 S HA -0.077 4.389 4.470 -0.007 0.000 0.227 63 S C 2.050 176.732 174.600 0.138 0.000 1.026 63 S CA 0.971 59.222 58.200 0.084 0.000 0.981 63 S CB -0.063 63.188 63.200 0.086 0.000 0.818 63 S HN 0.350 nan 8.310 nan 0.000 0.472 64 A N 1.502 124.398 122.820 0.127 0.000 1.968 64 A HA -0.021 4.295 4.320 -0.007 0.000 0.217 64 A C 1.992 179.605 177.584 0.048 0.000 1.169 64 A CA 1.429 53.564 52.037 0.163 0.000 0.638 64 A CB -0.391 18.697 19.000 0.146 0.000 0.812 64 A HN 0.444 nan 8.150 nan 0.000 0.446 65 K N -0.099 120.321 120.400 0.033 0.000 2.097 65 K HA -0.047 4.269 4.320 -0.007 0.000 0.205 65 K C 1.698 178.252 176.600 -0.077 0.000 1.050 65 K CA 1.404 57.691 56.287 -0.000 0.000 0.938 65 K CB -0.287 32.226 32.500 0.021 0.000 0.718 65 K HN 0.505 nan 8.250 nan 0.000 0.442 66 I N -0.013 120.485 120.570 -0.119 0.000 2.286 66 I HA -0.255 3.911 4.170 -0.007 0.000 0.248 66 I C 1.310 177.170 176.117 -0.429 0.000 1.115 66 I CA 1.265 62.412 61.300 -0.256 0.000 1.392 66 I CB -0.098 37.725 38.000 -0.294 0.000 1.065 66 I HN 0.200 nan 8.210 nan 0.000 0.418 67 Y N 0.290 120.389 120.300 -0.336 0.000 2.466 67 Y HA 0.183 4.729 4.550 -0.007 0.000 0.272 67 Y C 0.765 176.336 175.900 -0.548 0.000 1.169 67 Y CA -0.164 57.587 58.100 -0.582 0.000 1.285 67 Y CB 0.219 37.982 38.460 -1.161 0.000 1.078 67 Y HN 0.007 nan 8.280 nan 0.000 0.523 68 R N -1.201 119.180 120.500 -0.199 0.000 3.656 68 R HA -0.186 4.150 4.340 -0.007 0.000 0.297 68 R C -1.244 175.128 176.300 0.120 0.000 1.166 68 R CA 0.096 56.176 56.100 -0.033 0.000 0.799 68 R CB -2.591 27.713 30.300 0.007 0.000 1.285 68 R HN 0.057 nan 8.270 nan 0.000 0.477 69 F N 2.629 122.654 119.950 0.125 0.000 2.472 69 F HA 0.209 4.731 4.527 -0.007 0.000 0.364 69 F C -1.045 174.729 175.800 -0.044 0.000 1.090 69 F CA -2.871 55.177 58.000 0.080 0.000 1.188 69 F CB 0.036 39.101 39.000 0.108 0.000 1.105 69 F HN -0.103 nan 8.300 nan 0.000 0.536 70 P HA 0.128 nan 4.420 nan 0.000 0.271 70 P C -0.811 176.452 177.300 -0.062 0.000 1.226 70 P CA 0.043 63.089 63.100 -0.089 0.000 0.765 70 P CB 1.253 32.786 31.700 -0.278 0.000 0.835 71 V N 3.587 123.487 119.914 -0.023 0.000 2.350 71 V HA 0.095 4.211 4.120 -0.007 0.000 0.285 71 V C 1.661 177.770 176.094 0.024 0.000 1.014 71 V CA -0.102 62.177 62.300 -0.034 0.000 0.831 71 V CB 1.063 32.789 31.823 -0.161 0.000 1.000 71 V HN 0.650 nan 8.190 nan 0.000 0.433 72 S N 3.201 118.914 115.700 0.021 0.000 2.461 72 S HA 0.022 4.488 4.470 -0.007 0.000 0.228 72 S C 0.685 175.338 174.600 0.090 0.000 1.005 72 S CA 0.056 58.283 58.200 0.044 0.000 0.942 72 S CB -0.084 63.131 63.200 0.024 0.000 0.776 72 S HN 0.732 nan 8.310 nan 0.000 0.514 73 Q N 2.712 122.583 119.800 0.119 0.000 2.261 73 Q HA 0.537 4.873 4.340 -0.007 0.000 0.252 73 Q C 0.152 176.275 176.000 0.204 0.000 0.915 73 Q CA -0.241 55.651 55.803 0.148 0.000 0.915 73 Q CB 1.482 30.316 28.738 0.159 0.000 1.204 73 Q HN 0.507 nan 8.270 nan 0.000 0.421 74 S N 1.278 117.055 115.700 0.128 0.000 2.645 74 S HA 0.294 4.760 4.470 -0.007 0.000 0.266 74 S C 1.065 175.696 174.600 0.053 0.000 1.258 74 S CA -0.632 57.605 58.200 0.062 0.000 0.990 74 S CB 0.483 63.683 63.200 -0.000 0.000 0.967 74 S HN 0.644 nan 8.310 nan 0.000 0.556 75 I N 0.538 121.055 120.570 -0.088 0.000 2.208 75 I HA -0.195 3.971 4.170 -0.007 0.000 0.245 75 I C 2.183 178.251 176.117 -0.082 0.000 1.097 75 I CA 1.539 62.793 61.300 -0.076 0.000 1.363 75 I CB -0.415 37.489 38.000 -0.159 0.000 1.051 75 I HN 0.717 nan 8.210 nan 0.000 0.413 76 D N 0.558 120.912 120.400 -0.077 0.000 2.144 76 D HA -0.166 4.470 4.640 -0.007 0.000 0.200 76 D C 2.047 178.309 176.300 -0.064 0.000 0.978 76 D CA 1.195 55.149 54.000 -0.076 0.000 0.833 76 D CB 0.003 40.773 40.800 -0.050 0.000 0.961 76 D HN 0.447 nan 8.370 nan 0.000 0.470 77 E N 0.445 120.625 120.200 -0.034 0.000 2.051 77 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 77 E C 2.426 178.959 176.600 -0.111 0.000 0.991 77 E CA 0.537 56.921 56.400 -0.026 0.000 0.799 77 E CB -0.028 29.692 29.700 0.033 0.000 0.748 77 E HN 0.267 nan 8.360 nan 0.000 0.449 78 L N 0.196 121.349 121.223 -0.117 0.000 2.083 78 L HA -0.177 4.159 4.340 -0.007 0.000 0.209 78 L C 2.555 179.315 176.870 -0.184 0.000 1.083 78 L CA 0.901 55.620 54.840 -0.201 0.000 0.752 78 L CB -0.287 41.721 42.059 -0.084 0.000 0.899 78 L HN 0.224 nan 8.230 nan 0.000 0.433 79 M N -0.728 118.767 119.600 -0.175 0.000 2.132 79 M HA -0.186 4.290 4.480 -0.007 0.000 0.263 79 M C 2.251 178.547 176.300 -0.007 0.000 1.065 79 M CA 1.452 56.620 55.300 -0.220 0.000 1.122 79 M CB -0.269 32.071 32.600 -0.433 0.000 1.365 79 M HN 0.127 nan 8.290 nan 0.000 0.411 80 E N 1.002 121.165 120.200 -0.062 0.000 2.072 80 E HA -0.108 4.238 4.350 -0.007 0.000 0.191 80 E C 1.809 178.363 176.600 -0.076 0.000 0.985 80 E CA 1.862 58.244 56.400 -0.029 0.000 0.801 80 E CB -0.189 29.500 29.700 -0.019 0.000 0.750 80 E HN 0.373 nan 8.360 nan 0.000 0.452 81 A N 0.154 122.838 122.820 -0.228 0.000 1.933 81 A HA -0.185 4.131 4.320 -0.007 0.000 0.218 81 A C 2.643 180.022 177.584 -0.342 0.000 1.175 81 A CA 1.462 53.204 52.037 -0.491 0.000 0.628 81 A CB -1.309 16.911 19.000 -1.300 0.000 0.814 81 A HN 0.542 nan 8.150 nan 0.000 0.444 82 C N -0.228 118.956 119.300 -0.193 0.000 2.453 82 C HA -0.070 4.386 4.460 -0.007 0.000 0.277 82 C C 2.879 177.843 174.990 -0.042 0.000 1.262 82 C CA 1.307 60.279 59.018 -0.077 0.000 1.718 82 C CB -1.264 26.528 27.740 0.086 0.000 2.031 82 C HN 0.651 nan 8.230 nan 0.000 0.480 83 R N 0.427 120.935 120.500 0.013 0.000 2.096 83 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 83 R C 1.808 178.119 176.300 0.018 0.000 1.127 83 R CA 1.896 58.005 56.100 0.015 0.000 0.968 83 R CB -0.503 29.830 30.300 0.054 0.000 0.861 83 R HN 0.550 nan 8.270 nan 0.000 0.440 84 D N 0.208 120.618 120.400 0.017 0.000 2.104 84 D HA -0.123 4.513 4.640 -0.007 0.000 0.194 84 D C 1.946 178.291 176.300 0.076 0.000 0.994 84 D CA 1.065 55.094 54.000 0.049 0.000 0.830 84 D CB -0.139 40.704 40.800 0.072 0.000 0.959 84 D HN -0.030 nan 8.370 nan 0.000 0.452 85 V N 0.937 120.898 119.914 0.078 0.000 2.343 85 V HA -0.217 3.899 4.120 -0.007 0.000 0.247 85 V C 2.471 178.632 176.094 0.111 0.000 1.051 85 V CA 1.135 63.514 62.300 0.132 0.000 1.036 85 V CB -0.362 31.540 31.823 0.133 0.000 0.654 85 V HN 0.215 nan 8.190 nan 0.000 0.451 86 I N -0.518 120.084 120.570 0.054 0.000 2.252 86 I HA -0.223 3.943 4.170 -0.007 0.000 0.245 86 I C 2.782 178.933 176.117 0.057 0.000 1.102 86 I CA 1.575 62.899 61.300 0.040 0.000 1.385 86 I CB -0.430 37.566 38.000 -0.007 0.000 1.064 86 I HN 0.208 nan 8.210 nan 0.000 0.414 87 R N 0.765 121.297 120.500 0.053 0.000 2.062 87 R HA -0.190 4.146 4.340 -0.007 0.000 0.231 87 R C 2.323 178.667 176.300 0.074 0.000 1.136 87 R CA 1.311 57.444 56.100 0.054 0.000 0.948 87 R CB -0.364 29.962 30.300 0.044 0.000 0.845 87 R HN 0.068 nan 8.270 nan 0.000 0.430 88 K N 0.782 121.234 120.400 0.085 0.000 2.211 88 K HA -0.102 4.214 4.320 -0.007 0.000 0.204 88 K C 1.206 177.925 176.600 0.199 0.000 1.047 88 K CA 1.340 57.685 56.287 0.097 0.000 0.935 88 K CB 0.034 32.568 32.500 0.057 0.000 0.728 88 K HN 0.111 nan 8.250 nan 0.000 0.452 89 N N 0.562 119.379 118.700 0.195 0.000 2.280 89 N HA 0.025 4.761 4.740 -0.007 0.000 0.192 89 N C -0.751 174.829 175.510 0.118 0.000 1.109 89 N CA 0.339 53.507 53.050 0.196 0.000 0.855 89 N CB 0.151 38.751 38.487 0.189 0.000 0.974 89 N HN 0.220 nan 8.380 nan 0.000 0.482 90 N N 0.219 118.976 118.700 0.095 0.000 2.740 90 N HA -0.171 4.565 4.740 -0.007 0.000 0.248 90 N C -1.173 174.367 175.510 0.049 0.000 1.062 90 N CA 0.317 53.406 53.050 0.065 0.000 0.704 90 N CB -1.423 37.101 38.487 0.061 0.000 0.968 90 N HN 0.264 nan 8.380 nan 0.000 0.547 91 L N -0.160 121.092 121.223 0.047 0.000 2.312 91 L HA 0.388 4.724 4.340 -0.007 0.000 0.281 91 L C 1.791 178.672 176.870 0.017 0.000 1.070 91 L CA -0.253 54.605 54.840 0.030 0.000 0.805 91 L CB 1.277 43.353 42.059 0.028 0.000 1.174 91 L HN 0.294 nan 8.230 nan 0.000 0.434 92 T N -3.354 111.207 114.554 0.010 0.000 3.023 92 T HA 0.122 4.468 4.350 -0.007 0.000 0.249 92 T C 0.511 175.205 174.700 -0.009 0.000 1.050 92 T CA 0.234 62.339 62.100 0.009 0.000 1.088 92 T CB 0.269 69.147 68.868 0.017 0.000 0.946 92 T HN 0.560 nan 8.240 nan 0.000 0.480 93 S N 0.083 115.765 115.700 -0.029 0.000 2.546 93 S HA 0.862 5.328 4.470 -0.007 0.000 0.272 93 S C -0.840 173.711 174.600 -0.082 0.000 1.140 93 S CA -0.427 57.724 58.200 -0.081 0.000 0.920 93 S CB 1.935 65.085 63.200 -0.083 0.000 1.083 93 S HN 1.047 nan 8.310 nan 0.000 0.476 94 A N 1.415 124.154 122.820 -0.135 0.000 2.511 94 A HA 0.728 5.044 4.320 -0.007 0.000 0.293 94 A C -2.369 175.119 177.584 -0.161 0.000 1.098 94 A CA -0.837 51.132 52.037 -0.113 0.000 0.643 94 A CB 0.477 19.421 19.000 -0.092 0.000 1.302 94 A HN 1.448 nan 8.150 nan 0.000 0.446 95 Y N 0.610 120.690 120.300 -0.368 0.000 2.334 95 Y HA 0.668 5.215 4.550 -0.005 0.000 0.336 95 Y C -0.867 174.713 175.900 -0.534 0.000 0.960 95 Y CA -0.644 57.212 58.100 -0.405 0.000 1.164 95 Y CB 0.782 39.011 38.460 -0.385 0.000 1.155 95 Y HN 0.518 nan 8.280 nan 0.000 0.478 96 I N 6.064 126.206 120.570 -0.715 0.000 2.428 96 I HA 0.421 4.587 4.170 -0.007 0.000 0.296 96 I C -0.458 175.363 176.117 -0.495 0.000 0.985 96 I CA -0.522 60.500 61.300 -0.464 0.000 1.260 96 I CB 1.486 39.291 38.000 -0.325 0.000 1.389 96 I HN 0.499 nan 8.210 nan 0.000 0.484 97 R N 6.841 127.242 120.500 -0.165 0.000 2.487 97 R HA 0.535 4.871 4.340 -0.007 0.000 0.288 97 R C -2.929 173.395 176.300 0.040 0.000 1.394 97 R CA -1.973 54.119 56.100 -0.014 0.000 1.155 97 R CB 0.860 31.257 30.300 0.161 0.000 1.156 97 R HN 0.219 nan 8.270 nan 0.000 0.553 98 P HA 0.212 nan 4.420 nan 0.000 0.280 98 P C -1.300 176.092 177.300 0.153 0.000 1.244 98 P CA -0.443 62.707 63.100 0.083 0.000 0.784 98 P CB 1.062 32.799 31.700 0.063 0.000 0.913 99 L N 5.020 126.336 121.223 0.155 0.000 2.476 99 L HA 0.510 4.846 4.340 -0.007 0.000 0.269 99 L C -1.455 175.568 176.870 0.255 0.000 0.965 99 L CA -0.587 54.374 54.840 0.202 0.000 0.845 99 L CB 1.317 43.435 42.059 0.098 0.000 1.259 99 L HN 0.347 nan 8.230 nan 0.000 0.403 100 I N 6.208 126.923 120.570 0.242 0.000 2.362 100 I HA 0.420 4.586 4.170 -0.007 0.000 0.289 100 I C -0.623 175.612 176.117 0.197 0.000 0.994 100 I CA -0.584 60.817 61.300 0.168 0.000 1.158 100 I CB 1.391 39.451 38.000 0.100 0.000 1.315 100 I HN 0.480 nan 8.210 nan 0.000 0.451 101 F N 4.504 124.423 119.950 -0.052 0.000 2.613 101 F HA 0.731 5.255 4.527 -0.006 0.000 0.314 101 F C -1.045 174.677 175.800 -0.129 0.000 1.075 101 F CA -1.274 56.660 58.000 -0.110 0.000 0.945 101 F CB 0.950 39.921 39.000 -0.049 0.000 1.310 101 F HN -0.058 nan 8.300 nan 0.000 0.467 102 V N 3.035 122.900 119.914 -0.081 0.000 2.427 102 V HA 0.492 4.608 4.120 -0.007 0.000 0.268 102 V C 0.817 176.968 176.094 0.096 0.000 1.046 102 V CA 0.339 62.573 62.300 -0.110 0.000 0.970 102 V CB 0.168 31.872 31.823 -0.199 0.000 1.001 102 V HN 1.101 nan 8.190 nan 0.000 0.476 103 G N 3.012 111.790 108.800 -0.037 0.000 2.666 103 G HA2 0.088 4.044 3.960 -0.007 0.000 0.207 103 G HA3 0.088 4.044 3.960 -0.007 0.000 0.207 103 G C 0.006 174.986 174.900 0.132 0.000 1.481 103 G CA -0.323 44.846 45.100 0.114 0.000 1.071 103 G HN 0.649 nan 8.290 nan 0.000 0.572 104 D N 0.561 121.023 120.400 0.104 0.000 2.540 104 D HA 0.211 4.847 4.640 -0.007 0.000 0.237 104 D C 0.952 177.251 176.300 -0.001 0.000 1.181 104 D CA -0.112 53.913 54.000 0.041 0.000 1.119 104 D CB -0.419 40.386 40.800 0.009 0.000 1.119 104 D HN 0.280 nan 8.370 nan 0.000 0.498 105 V N 0.358 120.275 119.914 0.005 0.000 3.485 105 V HA 0.888 5.004 4.120 -0.007 0.000 0.293 105 V C 1.257 177.345 176.094 -0.010 0.000 1.253 105 V CA -0.458 61.823 62.300 -0.031 0.000 0.991 105 V CB 0.219 31.968 31.823 -0.124 0.000 1.252 105 V HN 0.262 nan 8.190 nan 0.000 0.473 106 G N -1.037 107.754 108.800 -0.015 0.000 2.631 106 G HA2 0.332 4.288 3.960 -0.007 0.000 0.271 106 G HA3 0.332 4.288 3.960 -0.007 0.000 0.271 106 G C 0.271 175.219 174.900 0.080 0.000 1.302 106 G CA -0.494 44.611 45.100 0.009 0.000 1.002 106 G HN 0.600 nan 8.290 nan 0.000 0.519 107 M N 0.590 120.221 119.600 0.051 0.000 2.428 107 M HA 0.168 4.644 4.480 -0.007 0.000 0.239 107 M C 1.409 177.793 176.300 0.139 0.000 1.121 107 M CA -0.289 55.061 55.300 0.083 0.000 1.019 107 M CB -0.132 32.469 32.600 0.003 0.000 1.485 107 M HN 0.492 nan 8.290 nan 0.000 0.484 108 G N 0.028 108.875 108.800 0.077 0.000 2.442 108 G HA2 0.339 4.295 3.960 -0.007 0.000 0.249 108 G HA3 0.339 4.295 3.960 -0.007 0.000 0.249 108 G C 1.000 175.870 174.900 -0.050 0.000 1.263 108 G CA -0.564 44.538 45.100 0.003 0.000 0.846 108 G HN 0.098 nan 8.290 nan 0.000 0.555 109 V N 2.415 122.176 119.914 -0.255 0.000 2.332 109 V HA -0.158 3.958 4.120 -0.007 0.000 0.248 109 V C 1.226 177.265 176.094 -0.091 0.000 1.055 109 V CA 1.553 63.578 62.300 -0.458 0.000 1.038 109 V CB -0.769 30.818 31.823 -0.394 0.000 0.651 109 V HN 0.639 nan 8.190 nan 0.000 0.450 110 N N 0.657 119.314 118.700 -0.071 0.000 2.414 110 N HA 0.349 5.086 4.740 -0.007 0.000 0.256 110 N C -2.700 172.715 175.510 -0.158 0.000 1.029 110 N CA -1.091 51.917 53.050 -0.071 0.000 0.948 110 N CB 0.893 39.357 38.487 -0.039 0.000 1.102 110 N HN 0.257 nan 8.380 nan 0.000 0.496 111 P HA 0.092 nan 4.420 nan 0.000 0.269 111 P C -2.387 174.708 177.300 -0.342 0.000 1.209 111 P CA -0.823 61.898 63.100 -0.631 0.000 0.776 111 P CB 0.023 30.810 31.700 -1.520 0.000 0.876 112 P HA 0.113 nan 4.420 nan 0.000 0.271 112 P C -0.658 176.697 177.300 0.092 0.000 1.218 112 P CA -0.228 62.847 63.100 -0.042 0.000 0.780 112 P CB 0.513 32.198 31.700 -0.025 0.000 0.901 113 A N 1.896 124.775 122.820 0.098 0.000 2.540 113 A HA 0.393 4.709 4.320 -0.007 0.000 0.239 113 A C 1.481 179.142 177.584 0.129 0.000 1.061 113 A CA 0.788 52.905 52.037 0.134 0.000 0.758 113 A CB -1.324 17.720 19.000 0.073 0.000 0.991 113 A HN 0.960 nan 8.150 nan 0.000 0.502 114 G N 0.562 109.434 108.800 0.119 0.000 2.175 114 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.244 114 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.244 114 G C 0.156 175.090 174.900 0.057 0.000 0.982 114 G CA 0.649 45.780 45.100 0.053 0.000 0.641 114 G HN 2.090 nan 8.290 nan 0.000 0.527 115 Y N 1.640 121.925 120.300 -0.025 0.000 2.330 115 Y HA 0.647 5.193 4.550 -0.007 0.000 0.341 115 Y C 0.509 176.384 175.900 -0.042 0.000 1.278 115 Y CA -0.378 57.695 58.100 -0.044 0.000 1.453 115 Y CB 0.880 39.300 38.460 -0.066 0.000 1.342 115 Y HN 0.617 nan 8.280 nan 0.000 0.590 116 S N 0.239 115.857 115.700 -0.136 0.000 2.570 116 S HA 0.616 5.082 4.470 -0.007 0.000 0.286 116 S C -0.588 173.926 174.600 -0.144 0.000 1.099 116 S CA -0.557 57.500 58.200 -0.238 0.000 0.913 116 S CB 1.318 64.442 63.200 -0.128 0.000 1.085 116 S HN 1.043 nan 8.310 nan 0.000 0.480 117 T N -0.787 113.654 114.554 -0.187 0.000 2.902 117 T HA 0.546 4.892 4.350 -0.007 0.000 0.280 117 T C -0.917 173.641 174.700 -0.237 0.000 0.992 117 T CA -0.709 61.270 62.100 -0.201 0.000 1.015 117 T CB 0.558 69.307 68.868 -0.197 0.000 1.044 117 T HN 0.569 nan 8.240 nan 0.000 0.520 118 D N 0.775 120.895 120.400 -0.467 0.000 2.163 118 D HA 0.538 5.175 4.640 -0.007 0.000 0.248 118 D C -0.507 175.621 176.300 -0.287 0.000 1.035 118 D CA -0.267 53.475 54.000 -0.430 0.000 0.872 118 D CB 2.058 42.395 40.800 -0.771 0.000 1.183 118 D HN 0.405 nan 8.370 nan 0.000 0.445 119 V N 2.800 122.747 119.914 0.055 0.000 2.680 119 V HA 0.505 4.621 4.120 -0.007 0.000 0.309 119 V C -0.113 176.172 176.094 0.319 0.000 1.052 119 V CA -0.792 61.640 62.300 0.220 0.000 0.908 119 V CB 2.434 34.453 31.823 0.326 0.000 1.001 119 V HN 0.412 nan 8.190 nan 0.000 0.431 120 I N 4.458 125.193 120.570 0.275 0.000 2.686 120 I HA 0.551 4.717 4.170 -0.007 0.000 0.295 120 I C -0.884 175.357 176.117 0.207 0.000 1.114 120 I CA -0.468 60.934 61.300 0.170 0.000 1.038 120 I CB 2.334 40.276 38.000 -0.095 0.000 1.238 120 I HN 0.529 nan 8.210 nan 0.000 0.420 121 I N 4.962 125.686 120.570 0.257 0.000 2.503 121 I HA 0.511 4.678 4.170 -0.007 0.000 0.282 121 I C -0.188 176.018 176.117 0.148 0.000 1.059 121 I CA -0.484 60.907 61.300 0.153 0.000 1.081 121 I CB 1.949 39.990 38.000 0.068 0.000 1.210 121 I HN 0.581 nan 8.210 nan 0.000 0.450 122 A N 4.976 127.858 122.820 0.104 0.000 2.342 122 A HA 0.960 5.276 4.320 -0.007 0.000 0.323 122 A C -0.587 177.133 177.584 0.227 0.000 1.125 122 A CA -0.488 51.654 52.037 0.176 0.000 0.785 122 A CB 1.533 20.589 19.000 0.093 0.000 1.221 122 A HN 0.770 nan 8.150 nan 0.000 0.463 123 A N 1.554 124.551 122.820 0.296 0.000 2.386 123 A HA 0.955 5.271 4.320 -0.007 0.000 0.311 123 A C -0.860 176.910 177.584 0.310 0.000 1.068 123 A CA -0.527 51.587 52.037 0.129 0.000 0.743 123 A CB 0.640 19.668 19.000 0.046 0.000 1.258 123 A HN 1.904 nan 8.150 nan 0.000 0.429 124 F N -0.048 119.970 119.950 0.113 0.000 2.688 124 F HA 0.704 5.226 4.527 -0.007 0.000 0.308 124 F C -3.187 172.658 175.800 0.074 0.000 1.117 124 F CA -2.317 55.719 58.000 0.061 0.000 0.976 124 F CB 1.249 40.264 39.000 0.024 0.000 1.291 124 F HN 0.314 nan 8.300 nan 0.000 0.439 125 P HA 0.080 nan 4.420 nan 0.000 0.271 125 P C -1.436 176.062 177.300 0.329 0.000 1.220 125 P CA 0.546 63.739 63.100 0.155 0.000 0.768 125 P CB 0.837 32.605 31.700 0.113 0.000 0.848 126 W N 3.201 124.526 121.300 0.042 0.000 2.957 126 W HA 0.520 5.176 4.660 -0.006 0.000 0.336 126 W C -0.108 176.428 176.519 0.028 0.000 1.087 126 W CA -0.328 57.057 57.345 0.067 0.000 1.235 126 W CB 2.233 31.692 29.460 -0.003 0.000 1.399 126 W HN 0.514 nan 8.180 nan 0.000 0.480 127 G N 1.771 110.623 108.800 0.087 0.000 2.489 127 G HA2 0.479 4.435 3.960 -0.007 0.000 0.271 127 G HA3 0.479 4.435 3.960 -0.007 0.000 0.271 127 G C -0.606 174.183 174.900 -0.185 0.000 1.427 127 G CA -0.343 44.728 45.100 -0.048 0.000 1.057 127 G HN 0.782 nan 8.290 nan 0.000 0.532 128 A N -1.270 121.477 122.820 -0.121 0.000 2.491 128 A HA 0.288 4.604 4.320 -0.007 0.000 0.261 128 A C 0.823 178.292 177.584 -0.191 0.000 1.101 128 A CA -0.234 51.742 52.037 -0.101 0.000 0.772 128 A CB -0.150 18.829 19.000 -0.035 0.000 1.043 128 A HN 0.730 nan 8.150 nan 0.000 0.501 129 Y N 2.862 122.941 120.300 -0.368 0.000 2.241 129 Y HA -0.167 4.382 4.550 -0.003 0.000 0.286 129 Y C 1.227 176.996 175.900 -0.218 0.000 1.166 129 Y CA 2.230 60.068 58.100 -0.437 0.000 1.203 129 Y CB 0.043 38.273 38.460 -0.383 0.000 0.977 129 Y HN 0.576 nan 8.280 nan 0.000 0.529 130 L N -0.049 121.088 121.223 -0.143 0.000 2.872 130 L HA 0.394 4.730 4.340 -0.007 0.000 0.245 130 L C 0.406 177.218 176.870 -0.096 0.000 1.211 130 L CA 0.146 54.901 54.840 -0.141 0.000 1.013 130 L CB -0.251 41.803 42.059 -0.008 0.000 1.326 130 L HN 0.273 nan 8.230 nan 0.000 0.525 131 G N -0.710 108.023 108.800 -0.112 0.000 2.742 131 G HA2 0.013 3.969 3.960 -0.007 0.000 0.686 131 G HA3 0.013 3.969 3.960 -0.007 0.000 0.686 131 G C 0.433 175.305 174.900 -0.046 0.000 1.220 131 G CA -0.422 44.635 45.100 -0.073 0.000 0.783 131 G HN 0.058 nan 8.290 nan 0.000 0.646 132 A N 0.467 123.262 122.820 -0.042 0.000 2.024 132 A HA 0.091 4.407 4.320 -0.007 0.000 0.220 132 A C 1.809 179.381 177.584 -0.020 0.000 1.164 132 A CA 2.258 54.277 52.037 -0.030 0.000 0.643 132 A CB -0.120 18.863 19.000 -0.027 0.000 0.806 132 A HN 0.665 nan 8.150 nan 0.000 0.451 133 E N -0.689 119.502 120.200 -0.015 0.000 2.463 133 E HA 0.276 4.622 4.350 -0.007 0.000 0.193 133 E C 1.759 178.362 176.600 0.005 0.000 1.041 133 E CA 0.632 57.028 56.400 -0.007 0.000 0.879 133 E CB -0.020 29.676 29.700 -0.007 0.000 0.997 133 E HN 0.572 nan 8.360 nan 0.000 0.478 134 A N 0.779 123.604 122.820 0.009 0.000 2.015 134 A HA -0.068 4.248 4.320 -0.007 0.000 0.219 134 A C 2.177 179.789 177.584 0.046 0.000 1.163 134 A CA 0.703 52.757 52.037 0.028 0.000 0.646 134 A CB -0.354 18.662 19.000 0.026 0.000 0.806 134 A HN 0.186 nan 8.150 nan 0.000 0.448 135 L N -0.991 120.258 121.223 0.043 0.000 2.109 135 L HA -0.135 4.201 4.340 -0.007 0.000 0.207 135 L C 2.522 179.420 176.870 0.045 0.000 1.086 135 L CA 1.407 56.285 54.840 0.063 0.000 0.760 135 L CB -0.387 41.711 42.059 0.064 0.000 0.910 135 L HN 0.448 nan 8.230 nan 0.000 0.437 136 E N -0.129 120.085 120.200 0.023 0.000 2.045 136 E HA -0.059 4.287 4.350 -0.007 0.000 0.190 136 E C 0.437 177.052 176.600 0.024 0.000 0.968 136 E CA 0.238 56.648 56.400 0.018 0.000 0.813 136 E CB 0.146 29.848 29.700 0.004 0.000 0.780 136 E HN 0.513 nan 8.360 nan 0.000 0.455 137 Q N 0.823 120.638 119.800 0.024 0.000 2.235 137 Q HA 0.492 4.828 4.340 -0.007 0.000 0.250 137 Q C 0.367 176.392 176.000 0.041 0.000 0.909 137 Q CA -0.667 55.154 55.803 0.029 0.000 0.910 137 Q CB 1.463 30.214 28.738 0.022 0.000 1.223 137 Q HN 0.050 nan 8.270 nan 0.000 0.432 138 G N 1.852 110.684 108.800 0.053 0.000 2.529 138 G HA2 0.395 4.351 3.960 -0.007 0.000 0.277 138 G HA3 0.395 4.351 3.960 -0.007 0.000 0.277 138 G C -0.090 174.851 174.900 0.069 0.000 1.383 138 G CA -0.651 44.491 45.100 0.071 0.000 1.050 138 G HN 0.796 nan 8.290 nan 0.000 0.526 139 I N -3.727 116.896 120.570 0.088 0.000 3.002 139 I HA 0.543 4.709 4.170 -0.007 0.000 0.310 139 I C -1.474 174.712 176.117 0.115 0.000 1.087 139 I CA -1.207 60.146 61.300 0.089 0.000 1.017 139 I CB 2.726 40.781 38.000 0.092 0.000 1.226 139 I HN 0.139 nan 8.210 nan 0.000 0.443 140 D N 3.645 124.125 120.400 0.133 0.000 2.280 140 D HA 0.595 5.231 4.640 -0.007 0.000 0.236 140 D C -0.379 176.109 176.300 0.313 0.000 1.082 140 D CA 0.016 54.138 54.000 0.204 0.000 0.834 140 D CB 1.984 42.872 40.800 0.146 0.000 1.100 140 D HN 0.803 nan 8.370 nan 0.000 0.486 141 A N 2.562 125.541 122.820 0.265 0.000 2.330 141 A HA 0.780 5.096 4.320 -0.007 0.000 0.329 141 A C -0.481 177.080 177.584 -0.038 0.000 1.135 141 A CA -0.749 51.381 52.037 0.156 0.000 0.817 141 A CB 1.754 20.811 19.000 0.095 0.000 1.269 141 A HN 0.585 nan 8.150 nan 0.000 0.469 142 M N 1.764 121.199 119.600 -0.274 0.000 2.457 142 M HA 0.485 4.961 4.480 -0.007 0.000 0.300 142 M C -1.700 174.470 176.300 -0.216 0.000 1.141 142 M CA -0.664 54.317 55.300 -0.531 0.000 0.901 142 M CB 1.871 33.801 32.600 -1.116 0.000 1.687 142 M HN 0.395 nan 8.290 nan 0.000 0.449 143 V N 3.402 123.229 119.914 -0.145 0.000 2.427 143 V HA 0.150 4.266 4.120 -0.007 0.000 0.268 143 V C 0.499 176.556 176.094 -0.062 0.000 1.046 143 V CA -0.004 62.255 62.300 -0.068 0.000 0.970 143 V CB 0.925 32.728 31.823 -0.034 0.000 1.001 143 V HN 0.937 nan 8.190 nan 0.000 0.476 144 S N 3.812 119.505 115.700 -0.011 0.000 2.593 144 S HA 0.099 4.565 4.470 -0.007 0.000 0.269 144 S C 1.449 176.061 174.600 0.021 0.000 1.334 144 S CA 0.059 58.286 58.200 0.045 0.000 1.015 144 S CB 1.057 64.338 63.200 0.135 0.000 0.912 144 S HN 1.029 nan 8.310 nan 0.000 0.541 145 S N 1.940 117.641 115.700 0.002 0.000 2.558 145 S HA 0.154 4.620 4.470 -0.007 0.000 0.217 145 S C -0.171 174.286 174.600 -0.238 0.000 0.975 145 S CA -0.549 57.564 58.200 -0.145 0.000 0.912 145 S CB -0.266 62.795 63.200 -0.232 0.000 0.776 145 S HN 0.665 nan 8.310 nan 0.000 0.526 146 W N 2.622 123.921 121.300 -0.001 0.000 2.390 146 W HA 0.535 5.189 4.660 -0.011 0.000 0.312 146 W C -0.098 176.417 176.519 -0.006 0.000 1.123 146 W CA -0.948 56.398 57.345 0.002 0.000 1.202 146 W CB 0.607 30.075 29.460 0.013 0.000 1.251 146 W HN 0.113 nan 8.180 nan 0.000 0.511 147 N N 1.888 120.721 118.700 0.222 0.000 2.489 147 N HA 0.489 5.225 4.740 -0.007 0.000 0.284 147 N C -0.219 175.368 175.510 0.128 0.000 1.158 147 N CA -1.018 52.106 53.050 0.124 0.000 0.965 147 N CB 1.111 39.633 38.487 0.058 0.000 1.195 147 N HN 0.229 nan 8.380 nan 0.000 0.506 148 R N 0.609 121.155 120.500 0.076 0.000 2.560 148 R HA 0.415 4.751 4.340 -0.007 0.000 0.270 148 R C -0.070 176.259 176.300 0.049 0.000 1.074 148 R CA -0.666 55.465 56.100 0.053 0.000 1.140 148 R CB 0.580 30.898 30.300 0.030 0.000 1.073 148 R HN 0.625 nan 8.270 nan 0.000 0.527 149 A N 1.533 124.375 122.820 0.036 0.000 2.587 149 A HA 0.197 4.513 4.320 -0.007 0.000 0.235 149 A C 0.239 177.844 177.584 0.036 0.000 1.044 149 A CA 0.347 52.406 52.037 0.038 0.000 0.754 149 A CB -0.085 18.932 19.000 0.029 0.000 0.968 149 A HN 0.771 nan 8.150 nan 0.000 0.509 150 A N 4.549 127.391 122.820 0.038 0.000 2.445 150 A HA 0.500 4.816 4.320 -0.007 0.000 0.242 150 A C -0.757 176.844 177.584 0.029 0.000 1.075 150 A CA -0.775 51.282 52.037 0.032 0.000 0.777 150 A CB -0.426 18.592 19.000 0.030 0.000 1.013 150 A HN 0.672 nan 8.150 nan 0.000 0.493 151 P HA -0.199 nan 4.420 nan 0.000 0.219 151 P C 0.646 177.954 177.300 0.014 0.000 1.161 151 P CA 2.152 65.266 63.100 0.023 0.000 0.909 151 P CB 0.106 31.821 31.700 0.025 0.000 0.793 152 N N -2.279 116.429 118.700 0.012 0.000 2.699 152 N HA 0.065 4.801 4.740 -0.007 0.000 0.317 152 N C 0.465 175.980 175.510 0.008 0.000 1.661 152 N CA 0.064 53.116 53.050 0.003 0.000 0.979 152 N CB -0.207 38.280 38.487 0.001 0.000 1.329 152 N HN 0.071 nan 8.380 nan 0.000 0.497 153 T N -2.766 111.798 114.554 0.017 0.000 3.397 153 T HA 0.396 4.742 4.350 -0.007 0.000 0.233 153 T C 0.444 175.168 174.700 0.040 0.000 0.969 153 T CA 0.053 62.170 62.100 0.029 0.000 1.316 153 T CB 0.203 69.094 68.868 0.038 0.000 1.175 153 T HN 0.002 nan 8.240 nan 0.000 0.381 154 I N 4.125 124.727 120.570 0.052 0.000 2.420 154 I HA 0.375 4.541 4.170 -0.007 0.000 0.282 154 I C -2.531 173.622 176.117 0.061 0.000 1.019 154 I CA -2.685 58.669 61.300 0.089 0.000 1.130 154 I CB 2.121 40.189 38.000 0.114 0.000 1.262 154 I HN 0.236 nan 8.210 nan 0.000 0.454 155 P HA -0.052 nan 4.420 nan 0.000 0.256 155 P C 0.854 178.167 177.300 0.021 0.000 1.173 155 P CA 0.264 63.355 63.100 -0.014 0.000 0.768 155 P CB 0.425 32.058 31.700 -0.111 0.000 0.758 156 T N -0.027 114.528 114.554 0.002 0.000 3.088 156 T HA 0.080 4.426 4.350 -0.007 0.000 0.259 156 T C 1.659 176.336 174.700 -0.038 0.000 1.122 156 T CA 0.653 62.749 62.100 -0.007 0.000 1.095 156 T CB -0.202 68.664 68.868 -0.003 0.000 0.930 156 T HN 0.328 nan 8.240 nan 0.000 0.508 157 A N 1.278 124.061 122.820 -0.061 0.000 2.067 157 A HA 0.653 4.969 4.320 -0.007 0.000 0.217 157 A C 1.529 179.059 177.584 -0.089 0.000 1.156 157 A CA 0.473 52.436 52.037 -0.123 0.000 0.683 157 A CB -0.669 18.244 19.000 -0.145 0.000 0.808 157 A HN 0.747 nan 8.150 nan 0.000 0.455 158 A N -0.073 122.734 122.820 -0.022 0.000 2.310 158 A HA 0.540 4.856 4.320 -0.007 0.000 0.299 158 A C 0.228 177.837 177.584 0.041 0.000 1.147 158 A CA -0.489 51.570 52.037 0.036 0.000 0.818 158 A CB 0.256 19.348 19.000 0.154 0.000 1.096 158 A HN 0.267 nan 8.150 nan 0.000 0.495 159 K N 2.164 122.556 120.400 -0.013 0.000 2.291 159 K HA 0.523 4.839 4.320 -0.007 0.000 0.242 159 K C -0.264 176.275 176.600 -0.102 0.000 1.098 159 K CA -0.089 56.133 56.287 -0.108 0.000 1.036 159 K CB 0.108 32.426 32.500 -0.303 0.000 1.655 159 K HN 0.776 nan 8.250 nan 0.000 0.432 160 A N 1.990 124.894 122.820 0.140 0.000 2.320 160 A HA 0.551 4.867 4.320 -0.007 0.000 0.334 160 A C 1.121 178.971 177.584 0.443 0.000 1.147 160 A CA -0.408 51.767 52.037 0.230 0.000 0.820 160 A CB 1.206 20.275 19.000 0.115 0.000 1.218 160 A HN 0.741 nan 8.150 nan 0.000 0.482 161 G N 1.248 110.307 108.800 0.431 0.000 2.514 161 G HA2 -0.094 3.862 3.960 -0.007 0.000 0.217 161 G HA3 -0.094 3.862 3.960 -0.007 0.000 0.217 161 G C 1.448 176.554 174.900 0.343 0.000 1.198 161 G CA 1.449 46.785 45.100 0.394 0.000 0.780 161 G HN 1.399 nan 8.290 nan 0.000 0.565 162 G N 0.772 109.701 108.800 0.216 0.000 2.499 162 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.221 162 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.221 162 G C 1.675 176.672 174.900 0.161 0.000 1.109 162 G CA 1.233 46.429 45.100 0.161 0.000 0.749 162 G HN 0.439 nan 8.290 nan 0.000 0.568 163 N N 0.039 118.859 118.700 0.202 0.000 2.223 163 N HA -0.079 4.657 4.740 -0.007 0.000 0.185 163 N C 1.320 176.771 175.510 -0.098 0.000 1.016 163 N CA 0.688 53.762 53.050 0.040 0.000 0.863 163 N CB -0.411 38.055 38.487 -0.035 0.000 0.983 163 N HN 0.466 nan 8.380 nan 0.000 0.429 164 Y N 0.631 121.000 120.300 0.116 0.000 2.632 164 Y HA 0.135 4.680 4.550 -0.008 0.000 0.301 164 Y C 1.753 177.673 175.900 0.033 0.000 1.172 164 Y CA 0.059 58.216 58.100 0.094 0.000 1.328 164 Y CB -0.447 38.094 38.460 0.134 0.000 1.016 164 Y HN 0.062 nan 8.280 nan 0.000 0.529 165 L N -1.578 119.687 121.223 0.069 0.000 2.156 165 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 165 L C 2.621 179.440 176.870 -0.085 0.000 1.095 165 L CA 1.387 56.221 54.840 -0.008 0.000 0.770 165 L CB -0.459 41.586 42.059 -0.024 0.000 0.914 165 L HN 0.207 nan 8.230 nan 0.000 0.439 166 S N -0.659 114.991 115.700 -0.084 0.000 2.355 166 S HA -0.169 4.297 4.470 -0.007 0.000 0.222 166 S C 2.205 176.751 174.600 -0.090 0.000 1.031 166 S CA 1.765 59.899 58.200 -0.109 0.000 0.993 166 S CB -0.064 63.089 63.200 -0.077 0.000 0.859 166 S HN 0.374 nan 8.310 nan 0.000 0.453 167 S N 1.875 117.532 115.700 -0.070 0.000 2.399 167 S HA 0.000 4.466 4.470 -0.007 0.000 0.231 167 S C 1.751 176.386 174.600 0.058 0.000 1.022 167 S CA 1.037 59.244 58.200 0.011 0.000 0.983 167 S CB -0.502 62.737 63.200 0.064 0.000 0.803 167 S HN 0.527 nan 8.310 nan 0.000 0.480 168 L N 1.517 122.763 121.223 0.040 0.000 2.056 168 L HA -0.032 4.304 4.340 -0.007 0.000 0.207 168 L C 1.906 178.740 176.870 -0.061 0.000 1.078 168 L CA 1.726 56.577 54.840 0.019 0.000 0.749 168 L CB -0.902 41.161 42.059 0.006 0.000 0.901 168 L HN 0.345 nan 8.230 nan 0.000 0.433 169 L N -0.937 120.177 121.223 -0.182 0.000 2.027 169 L HA -0.200 4.136 4.340 -0.007 0.000 0.206 169 L C 2.605 179.383 176.870 -0.152 0.000 1.074 169 L CA 0.909 55.535 54.840 -0.355 0.000 0.745 169 L CB -0.614 40.927 42.059 -0.864 0.000 0.898 169 L HN 0.068 nan 8.230 nan 0.000 0.433 170 V N 0.105 119.992 119.914 -0.045 0.000 2.295 170 V HA -0.204 3.912 4.120 -0.007 0.000 0.246 170 V C 2.589 178.741 176.094 0.096 0.000 1.049 170 V CA 2.090 64.442 62.300 0.088 0.000 1.024 170 V CB -1.271 30.604 31.823 0.086 0.000 0.648 170 V HN 0.568 nan 8.190 nan 0.000 0.447 171 G N 0.027 108.876 108.800 0.081 0.000 2.408 171 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.217 171 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.217 171 G C 1.877 176.829 174.900 0.086 0.000 1.150 171 G CA 1.295 46.454 45.100 0.098 0.000 0.776 171 G HN 0.634 nan 8.290 nan 0.000 0.542 172 S N 0.317 116.054 115.700 0.062 0.000 2.383 172 S HA -0.070 4.396 4.470 -0.007 0.000 0.227 172 S C 2.037 176.682 174.600 0.076 0.000 1.026 172 S CA 1.588 59.818 58.200 0.050 0.000 0.981 172 S CB -0.238 62.972 63.200 0.018 0.000 0.818 172 S HN 0.557 nan 8.310 nan 0.000 0.472 173 E N 1.673 121.949 120.200 0.127 0.000 2.110 173 E HA -0.107 4.239 4.350 -0.007 0.000 0.193 173 E C 2.130 178.898 176.600 0.281 0.000 0.988 173 E CA 1.020 57.550 56.400 0.217 0.000 0.804 173 E CB -0.491 29.396 29.700 0.311 0.000 0.745 173 E HN 0.678 nan 8.360 nan 0.000 0.458 174 A N 1.314 124.260 122.820 0.210 0.000 1.873 174 A HA -0.152 4.164 4.320 -0.007 0.000 0.215 174 A C 2.163 179.919 177.584 0.287 0.000 1.186 174 A CA 1.457 53.632 52.037 0.229 0.000 0.616 174 A CB -0.426 18.657 19.000 0.138 0.000 0.823 174 A HN 0.190 nan 8.150 nan 0.000 0.442 175 R N -1.046 119.552 120.500 0.164 0.000 2.148 175 R HA -0.015 4.321 4.340 -0.007 0.000 0.227 175 R C 2.370 178.704 176.300 0.057 0.000 1.103 175 R CA 1.147 57.311 56.100 0.106 0.000 0.983 175 R CB -0.248 30.083 30.300 0.051 0.000 0.874 175 R HN 0.450 nan 8.270 nan 0.000 0.451 176 R N 0.124 120.625 120.500 0.003 0.000 2.148 176 R HA -0.092 4.244 4.340 -0.007 0.000 0.227 176 R C 0.703 176.870 176.300 -0.221 0.000 1.103 176 R CA 1.258 57.271 56.100 -0.144 0.000 0.983 176 R CB 0.067 30.217 30.300 -0.250 0.000 0.874 176 R HN 0.403 nan 8.270 nan 0.000 0.451 177 H N -2.131 117.034 119.070 0.159 0.000 2.520 177 H HA 0.239 4.786 4.556 -0.016 0.000 0.284 177 H C 0.827 176.212 175.328 0.096 0.000 1.037 177 H CA 0.454 56.613 56.048 0.185 0.000 1.168 177 H CB 1.244 31.194 29.762 0.314 0.000 1.497 177 H HN 0.427 nan 8.280 nan 0.000 0.547 178 G N -0.388 108.477 108.800 0.107 0.000 2.157 178 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.239 178 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.239 178 G C -0.386 174.429 174.900 -0.141 0.000 0.982 178 G CA -0.320 44.744 45.100 -0.059 0.000 0.650 178 G HN 0.320 nan 8.290 nan 0.000 0.527 179 Y N -0.361 119.983 120.300 0.074 0.000 2.432 179 Y HA 0.578 5.135 4.550 0.012 0.000 0.322 179 Y C 1.632 177.559 175.900 0.044 0.000 1.246 179 Y CA -0.393 57.746 58.100 0.064 0.000 1.268 179 Y CB 0.939 39.450 38.460 0.084 0.000 1.276 179 Y HN 0.013 nan 8.280 nan 0.000 0.499 180 Q N 0.250 120.170 119.800 0.200 0.000 2.269 180 Q HA 0.057 4.394 4.340 -0.007 0.000 0.201 180 Q C -0.291 175.768 176.000 0.099 0.000 0.946 180 Q CA 0.732 56.597 55.803 0.103 0.000 0.877 180 Q CB 0.465 29.243 28.738 0.067 0.000 0.963 180 Q HN 0.549 nan 8.270 nan 0.000 0.472 181 E N -1.818 118.466 120.200 0.141 0.000 2.390 181 E HA 0.561 4.907 4.350 -0.007 0.000 0.280 181 E C -1.354 175.306 176.600 0.100 0.000 0.992 181 E CA -0.427 56.044 56.400 0.118 0.000 0.790 181 E CB 1.286 31.057 29.700 0.119 0.000 1.248 181 E HN 0.050 nan 8.360 nan 0.000 0.447 182 G N 2.196 111.048 108.800 0.087 0.000 2.388 182 G HA2 0.649 4.605 3.960 -0.007 0.000 0.330 182 G HA3 0.649 4.605 3.960 -0.007 0.000 0.330 182 G C -0.654 174.276 174.900 0.050 0.000 1.142 182 G CA -0.606 44.524 45.100 0.051 0.000 0.908 182 G HN 0.439 nan 8.290 nan 0.000 0.473 183 I N 1.636 122.217 120.570 0.019 0.000 2.354 183 I HA 0.484 4.650 4.170 -0.007 0.000 0.292 183 I C 0.567 176.694 176.117 0.016 0.000 0.989 183 I CA -0.652 60.657 61.300 0.015 0.000 1.188 183 I CB 1.875 39.869 38.000 -0.010 0.000 1.342 183 I HN 0.519 nan 8.210 nan 0.000 0.457 184 A N 7.549 130.385 122.820 0.027 0.000 2.312 184 A HA 0.829 5.145 4.320 -0.007 0.000 0.328 184 A C -0.537 177.058 177.584 0.019 0.000 1.158 184 A CA -0.519 51.540 52.037 0.037 0.000 0.821 184 A CB 0.848 19.882 19.000 0.057 0.000 1.170 184 A HN 0.688 nan 8.150 nan 0.000 0.490 185 L N 1.349 122.582 121.223 0.018 0.000 2.358 185 L HA 0.388 4.724 4.340 -0.007 0.000 0.268 185 L C 0.300 177.182 176.870 0.019 0.000 1.032 185 L CA -1.067 53.777 54.840 0.008 0.000 0.805 185 L CB 1.252 43.299 42.059 -0.020 0.000 1.253 185 L HN 0.925 nan 8.230 nan 0.000 0.452 186 D N 0.257 120.672 120.400 0.025 0.000 2.478 186 D HA 0.053 4.689 4.640 -0.007 0.000 0.274 186 D C 1.030 177.327 176.300 -0.004 0.000 1.234 186 D CA -0.383 53.635 54.000 0.030 0.000 1.069 186 D CB 0.561 41.399 40.800 0.062 0.000 1.113 186 D HN 0.292 nan 8.370 nan 0.000 0.571 187 V N -2.215 117.700 119.914 0.001 0.000 2.913 187 V HA -0.093 4.023 4.120 -0.007 0.000 0.260 187 V C 1.210 177.260 176.094 -0.074 0.000 1.098 187 V CA 1.139 63.425 62.300 -0.023 0.000 1.121 187 V CB -0.902 30.920 31.823 -0.002 0.000 0.714 187 V HN 0.427 nan 8.190 nan 0.000 0.487 188 N N 1.176 119.811 118.700 -0.109 0.000 2.422 188 N HA 0.168 4.904 4.740 -0.007 0.000 0.181 188 N C 1.552 176.770 175.510 -0.488 0.000 1.080 188 N CA 1.066 53.959 53.050 -0.263 0.000 0.893 188 N CB 0.859 39.206 38.487 -0.233 0.000 0.973 188 N HN 0.779 nan 8.380 nan 0.000 0.456 189 G N 0.484 109.080 108.800 -0.341 0.000 2.134 189 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.209 189 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.209 189 G C -0.390 174.333 174.900 -0.294 0.000 0.993 189 G CA -0.296 44.617 45.100 -0.311 0.000 0.669 189 G HN 0.354 nan 8.290 nan 0.000 0.519 190 Y N -0.483 119.791 120.300 -0.043 0.000 2.488 190 Y HA 0.663 5.209 4.550 -0.007 0.000 0.325 190 Y C 1.434 177.297 175.900 -0.062 0.000 1.204 190 Y CA -1.455 56.610 58.100 -0.057 0.000 1.229 190 Y CB 1.031 39.458 38.460 -0.054 0.000 1.274 190 Y HN 0.059 nan 8.280 nan 0.000 0.493 191 I N 1.195 121.825 120.570 0.100 0.000 2.618 191 I HA -0.089 4.077 4.170 -0.007 0.000 0.284 191 I C 0.870 176.992 176.117 0.008 0.000 1.146 191 I CA 0.618 61.923 61.300 0.008 0.000 1.425 191 I CB 1.050 39.019 38.000 -0.052 0.000 1.383 191 I HN 0.710 nan 8.210 nan 0.000 0.562 192 S N 4.986 120.688 115.700 0.002 0.000 2.583 192 S HA 0.187 4.653 4.470 -0.007 0.000 0.203 192 S C 0.150 174.737 174.600 -0.022 0.000 0.952 192 S CA 0.452 58.653 58.200 0.002 0.000 0.887 192 S CB 0.297 63.508 63.200 0.018 0.000 0.857 192 S HN 0.848 nan 8.310 nan 0.000 0.611 193 E N -1.501 118.691 120.200 -0.013 0.000 2.368 193 E HA 0.476 4.822 4.350 -0.007 0.000 0.267 193 E C -0.195 176.414 176.600 0.014 0.000 1.216 193 E CA -0.810 55.582 56.400 -0.013 0.000 0.891 193 E CB -0.026 29.670 29.700 -0.005 0.000 1.524 193 E HN 0.381 nan 8.360 nan 0.000 0.445 194 G N -0.597 108.225 108.800 0.036 0.000 2.616 194 G HA2 0.404 4.360 3.960 -0.007 0.000 0.268 194 G HA3 0.404 4.360 3.960 -0.007 0.000 0.268 194 G C 0.859 175.805 174.900 0.076 0.000 1.213 194 G CA -0.209 44.930 45.100 0.065 0.000 0.926 194 G HN 0.699 nan 8.290 nan 0.000 0.523 195 A N -0.759 122.121 122.820 0.100 0.000 1.978 195 A HA 0.203 4.519 4.320 -0.007 0.000 0.220 195 A C 1.849 179.513 177.584 0.133 0.000 1.170 195 A CA 2.144 54.245 52.037 0.106 0.000 0.636 195 A CB -0.268 18.812 19.000 0.134 0.000 0.810 195 A HN 1.629 nan 8.150 nan 0.000 0.448 196 G N -0.528 108.378 108.800 0.177 0.000 5.021 196 G HA2 0.465 4.421 3.960 -0.007 0.000 0.254 196 G HA3 0.465 4.421 3.960 -0.007 0.000 0.254 196 G C -0.536 174.457 174.900 0.154 0.000 0.932 196 G CA 0.336 45.559 45.100 0.203 0.000 0.743 196 G HN 0.487 nan 8.290 nan 0.000 0.441 197 E N 0.118 120.397 120.200 0.132 0.000 2.380 197 E HA 0.198 4.544 4.350 -0.007 0.000 0.281 197 E C -1.532 175.126 176.600 0.097 0.000 0.999 197 E CA -0.917 55.558 56.400 0.126 0.000 0.800 197 E CB 0.554 30.345 29.700 0.151 0.000 1.228 197 E HN -0.067 nan 8.360 nan 0.000 0.436 198 N N 1.162 119.921 118.700 0.100 0.000 2.444 198 N HA 0.210 4.947 4.740 -0.007 0.000 0.255 198 N C -0.487 175.030 175.510 0.013 0.000 1.255 198 N CA -0.298 52.770 53.050 0.030 0.000 0.933 198 N CB 0.864 39.365 38.487 0.024 0.000 1.143 198 N HN 0.410 nan 8.380 nan 0.000 0.453 199 L N 2.221 123.357 121.223 -0.146 0.000 2.329 199 L HA 0.542 4.878 4.340 -0.007 0.000 0.279 199 L C -1.349 175.272 176.870 -0.415 0.000 1.014 199 L CA -0.364 54.382 54.840 -0.157 0.000 0.814 199 L CB 0.604 42.595 42.059 -0.113 0.000 1.257 199 L HN 0.419 nan 8.230 nan 0.000 0.424 200 F N 2.410 122.124 119.950 -0.393 0.000 2.565 200 F HA 0.501 5.024 4.527 -0.008 0.000 0.313 200 F C 0.297 175.858 175.800 -0.399 0.000 1.091 200 F CA -0.549 57.135 58.000 -0.527 0.000 0.915 200 F CB 2.166 40.441 39.000 -1.210 0.000 1.208 200 F HN 0.453 nan 8.300 nan 0.000 0.453 201 E N 0.815 121.026 120.200 0.019 0.000 2.316 201 E HA 0.819 5.165 4.350 -0.007 0.000 0.258 201 E C -1.558 175.174 176.600 0.220 0.000 0.952 201 E CA -1.143 55.310 56.400 0.088 0.000 0.818 201 E CB 2.985 32.717 29.700 0.053 0.000 1.260 201 E HN 0.267 nan 8.360 nan 0.000 0.416 202 V N 2.037 122.094 119.914 0.239 0.000 2.577 202 V HA 0.162 4.278 4.120 -0.007 0.000 0.294 202 V C 0.078 176.321 176.094 0.249 0.000 1.052 202 V CA -0.685 61.775 62.300 0.266 0.000 0.891 202 V CB 1.423 33.381 31.823 0.225 0.000 1.017 202 V HN 0.538 nan 8.190 nan 0.000 0.436 203 K N 1.598 122.208 120.400 0.350 0.000 3.860 203 K HA 0.344 4.660 4.320 -0.007 0.000 0.165 203 K C 0.227 176.940 176.600 0.188 0.000 1.146 203 K CA 0.106 56.549 56.287 0.261 0.000 1.673 203 K CB 0.261 32.963 32.500 0.335 0.000 2.306 203 K HN 0.577 nan 8.250 nan 0.000 0.504 204 D N 1.040 121.550 120.400 0.183 0.000 2.713 204 D HA 0.189 4.825 4.640 -0.007 0.000 0.229 204 D C 0.447 176.796 176.300 0.083 0.000 1.136 204 D CA 0.318 54.385 54.000 0.112 0.000 1.010 204 D CB -0.239 40.618 40.800 0.094 0.000 1.084 204 D HN 0.720 nan 8.370 nan 0.000 0.495 205 G N 0.264 109.112 108.800 0.081 0.000 2.184 205 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.264 205 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.264 205 G C 0.440 175.351 174.900 0.019 0.000 0.975 205 G CA 0.071 45.201 45.100 0.051 0.000 0.642 205 G HN 0.414 nan 8.290 nan 0.000 0.536 206 V N 1.484 121.399 119.914 0.002 0.000 2.532 206 V HA 0.541 4.657 4.120 -0.007 0.000 0.295 206 V C 1.706 177.680 176.094 -0.200 0.000 1.041 206 V CA -0.543 61.653 62.300 -0.173 0.000 0.926 206 V CB 1.676 33.284 31.823 -0.360 0.000 0.992 206 V HN 0.219 nan 8.190 nan 0.000 0.457 207 L N 3.191 124.276 121.223 -0.230 0.000 1.882 207 L HA 0.179 4.515 4.340 -0.007 0.000 0.222 207 L C -0.186 176.688 176.870 0.006 0.000 1.095 207 L CA 1.547 56.360 54.840 -0.045 0.000 0.794 207 L CB -0.067 42.027 42.059 0.059 0.000 0.886 207 L HN 0.667 nan 8.230 nan 0.000 0.429 208 F N -1.772 118.211 119.950 0.056 0.000 2.162 208 F HA -0.144 4.379 4.527 -0.007 0.000 0.523 208 F C -0.633 175.095 175.800 -0.120 0.000 1.298 208 F CA -0.335 57.646 58.000 -0.032 0.000 1.672 208 F CB -1.177 37.797 39.000 -0.044 0.000 2.780 208 F HN 0.198 nan 8.300 nan 0.000 0.709 209 T N 2.945 117.482 114.554 -0.029 0.000 2.982 209 T HA 0.554 4.900 4.350 -0.007 0.000 0.321 209 T C -3.038 171.526 174.700 -0.226 0.000 1.229 209 T CA -1.832 60.078 62.100 -0.316 0.000 1.044 209 T CB 2.940 71.441 68.868 -0.611 0.000 1.184 209 T HN 0.043 nan 8.240 nan 0.000 0.477 210 P HA 0.290 nan 4.420 nan 0.000 0.275 210 P C -2.309 174.870 177.300 -0.202 0.000 1.227 210 P CA -1.206 61.787 63.100 -0.178 0.000 0.781 210 P CB -0.035 31.582 31.700 -0.137 0.000 0.906 211 P HA 0.099 nan 4.420 nan 0.000 0.277 211 P C 0.402 177.602 177.300 -0.167 0.000 1.271 211 P CA -0.170 62.735 63.100 -0.325 0.000 0.795 211 P CB 0.493 32.031 31.700 -0.270 0.000 1.101 212 F N -0.329 119.587 119.950 -0.057 0.000 2.269 212 F HA -0.126 4.396 4.527 -0.007 0.000 0.301 212 F C 2.379 178.157 175.800 -0.036 0.000 1.082 212 F CA 1.804 59.776 58.000 -0.046 0.000 1.360 212 F CB -2.484 36.493 39.000 -0.038 0.000 1.041 212 F HN 0.282 nan 8.300 nan 0.000 0.512 213 T N -4.083 110.531 114.554 0.100 0.000 3.098 213 T HA -0.060 4.286 4.350 -0.007 0.000 0.266 213 T C 1.469 176.193 174.700 0.041 0.000 1.145 213 T CA 0.978 63.112 62.100 0.055 0.000 1.092 213 T CB -0.505 68.372 68.868 0.015 0.000 0.908 213 T HN 0.109 nan 8.240 nan 0.000 0.526 214 S N 1.118 116.838 115.700 0.033 0.000 2.622 214 S HA 0.344 4.810 4.470 -0.007 0.000 0.236 214 S C 0.689 175.318 174.600 0.048 0.000 0.956 214 S CA -0.111 58.111 58.200 0.037 0.000 0.971 214 S CB -0.382 62.819 63.200 0.002 0.000 0.782 214 S HN 0.570 nan 8.310 nan 0.000 0.468 215 S N 0.422 116.156 115.700 0.056 0.000 3.586 215 S HA -0.184 4.283 4.470 -0.007 0.000 0.309 215 S C 0.244 174.868 174.600 0.040 0.000 1.195 215 S CA 0.478 58.705 58.200 0.045 0.000 0.895 215 S CB -1.731 61.490 63.200 0.036 0.000 0.983 215 S HN 0.824 nan 8.310 nan 0.000 0.563 216 A N 0.643 123.504 122.820 0.068 0.000 2.274 216 A HA 0.721 5.037 4.320 -0.007 0.000 0.309 216 A C 0.105 177.738 177.584 0.081 0.000 1.226 216 A CA -0.482 51.596 52.037 0.067 0.000 0.853 216 A CB 0.564 19.605 19.000 0.067 0.000 1.146 216 A HN 0.611 nan 8.150 nan 0.000 0.518 217 L N 4.186 125.418 121.223 0.014 0.000 2.453 217 L HA 0.318 4.654 4.340 -0.007 0.000 0.272 217 L C -1.987 174.824 176.870 -0.098 0.000 1.182 217 L CA -1.562 53.243 54.840 -0.058 0.000 0.858 217 L CB 0.981 43.017 42.059 -0.038 0.000 1.120 217 L HN 0.410 nan 8.230 nan 0.000 0.474 218 P HA 0.092 nan 4.420 nan 0.000 0.244 218 P C -0.157 177.031 177.300 -0.187 0.000 1.723 218 P CA -0.063 62.720 63.100 -0.529 0.000 1.110 218 P CB 0.002 31.110 31.700 -0.986 0.000 1.972 219 G N 2.188 110.970 108.800 -0.030 0.000 2.432 219 G HA2 0.004 3.960 3.960 -0.007 0.000 0.239 219 G HA3 0.004 3.960 3.960 -0.007 0.000 0.239 219 G C 1.083 175.968 174.900 -0.025 0.000 1.291 219 G CA -0.425 44.677 45.100 0.003 0.000 0.863 219 G HN 0.239 nan 8.290 nan 0.000 0.560 220 I N 1.825 122.345 120.570 -0.082 0.000 2.439 220 I HA -0.103 4.063 4.170 -0.007 0.000 0.251 220 I C 2.748 178.801 176.117 -0.107 0.000 1.139 220 I CA 1.240 62.425 61.300 -0.191 0.000 1.438 220 I CB -1.230 36.506 38.000 -0.441 0.000 1.085 220 I HN 0.455 nan 8.210 nan 0.000 0.427 221 T N 0.633 115.203 114.554 0.026 0.000 2.812 221 T HA -0.154 4.192 4.350 -0.007 0.000 0.264 221 T C 2.038 176.756 174.700 0.030 0.000 1.042 221 T CA 0.990 63.114 62.100 0.039 0.000 1.140 221 T CB -0.240 68.658 68.868 0.050 0.000 0.870 221 T HN 0.285 nan 8.240 nan 0.000 0.445 222 R N 1.219 121.800 120.500 0.135 0.000 2.091 222 R HA -0.183 4.153 4.340 -0.007 0.000 0.238 222 R C 2.176 178.607 176.300 0.219 0.000 1.136 222 R CA 2.189 58.477 56.100 0.313 0.000 0.959 222 R CB -0.462 29.996 30.300 0.263 0.000 0.856 222 R HN 0.383 nan 8.270 nan 0.000 0.437 223 D N -0.330 120.121 120.400 0.085 0.000 2.117 223 D HA -0.103 4.533 4.640 -0.007 0.000 0.197 223 D C 1.774 178.048 176.300 -0.042 0.000 0.987 223 D CA 1.555 55.578 54.000 0.038 0.000 0.829 223 D CB -0.010 40.780 40.800 -0.017 0.000 0.961 223 D HN 0.388 nan 8.370 nan 0.000 0.460 224 A N 0.092 122.796 122.820 -0.194 0.000 1.898 224 A HA -0.083 4.233 4.320 -0.007 0.000 0.216 224 A C 2.365 179.894 177.584 -0.090 0.000 1.181 224 A CA 1.057 52.873 52.037 -0.369 0.000 0.620 224 A CB -0.748 17.933 19.000 -0.532 0.000 0.819 224 A HN 0.386 nan 8.150 nan 0.000 0.442 225 I N -0.390 120.141 120.570 -0.066 0.000 2.315 225 I HA -0.227 3.939 4.170 -0.007 0.000 0.248 225 I C 2.180 178.297 176.117 0.000 0.000 1.117 225 I CA 1.102 62.352 61.300 -0.083 0.000 1.404 225 I CB -0.269 37.576 38.000 -0.259 0.000 1.071 225 I HN 0.301 nan 8.210 nan 0.000 0.419 226 I N 0.632 121.250 120.570 0.080 0.000 2.315 226 I HA -0.252 3.914 4.170 -0.007 0.000 0.248 226 I C 2.380 178.553 176.117 0.093 0.000 1.117 226 I CA 1.395 62.764 61.300 0.115 0.000 1.404 226 I CB -0.281 37.804 38.000 0.142 0.000 1.071 226 I HN 0.151 nan 8.210 nan 0.000 0.419 227 K N 0.576 121.029 120.400 0.087 0.000 2.155 227 K HA -0.034 4.282 4.320 -0.007 0.000 0.203 227 K C 2.094 178.766 176.600 0.119 0.000 1.052 227 K CA 0.995 57.345 56.287 0.105 0.000 0.948 227 K CB 0.000 32.525 32.500 0.041 0.000 0.728 227 K HN 0.275 nan 8.250 nan 0.000 0.448 228 L N 0.473 121.743 121.223 0.079 0.000 2.072 228 L HA -0.123 4.213 4.340 -0.007 0.000 0.205 228 L C 2.555 179.490 176.870 0.110 0.000 1.079 228 L CA 0.878 55.786 54.840 0.113 0.000 0.752 228 L CB -0.500 41.616 42.059 0.095 0.000 0.906 228 L HN 0.185 nan 8.230 nan 0.000 0.436 229 A N 0.228 123.092 122.820 0.073 0.000 1.908 229 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 229 A C 2.280 179.907 177.584 0.070 0.000 1.181 229 A CA 1.710 53.782 52.037 0.058 0.000 0.627 229 A CB -0.346 18.683 19.000 0.049 0.000 0.818 229 A HN 0.315 nan 8.150 nan 0.000 0.445 230 K N -0.588 119.867 120.400 0.092 0.000 2.211 230 K HA -0.093 4.223 4.320 -0.007 0.000 0.203 230 K C 1.798 178.460 176.600 0.103 0.000 1.050 230 K CA 1.126 57.467 56.287 0.091 0.000 0.945 230 K CB -0.029 32.533 32.500 0.105 0.000 0.732 230 K HN 0.385 nan 8.250 nan 0.000 0.451 231 E N 0.760 121.048 120.200 0.146 0.000 2.152 231 E HA -0.082 4.264 4.350 -0.007 0.000 0.192 231 E C 1.776 178.427 176.600 0.084 0.000 0.983 231 E CA 0.841 57.325 56.400 0.139 0.000 0.818 231 E CB 0.081 29.919 29.700 0.229 0.000 0.758 231 E HN 0.320 nan 8.360 nan 0.000 0.467 232 L N -0.435 120.834 121.223 0.076 0.000 2.599 232 L HA 0.126 4.462 4.340 -0.007 0.000 0.230 232 L C 1.254 178.145 176.870 0.035 0.000 1.141 232 L CA 0.453 55.322 54.840 0.049 0.000 0.877 232 L CB -0.203 41.881 42.059 0.042 0.000 1.009 232 L HN 0.155 nan 8.230 nan 0.000 0.447 233 G N 1.158 109.981 108.800 0.037 0.000 2.160 233 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.244 233 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.244 233 G C 0.068 174.978 174.900 0.017 0.000 1.022 233 G CA -0.166 44.948 45.100 0.024 0.000 0.741 233 G HN 0.312 nan 8.290 nan 0.000 0.508 234 I N 0.488 121.069 120.570 0.019 0.000 2.353 234 I HA 0.304 4.470 4.170 -0.007 0.000 0.293 234 I C 0.765 176.876 176.117 -0.009 0.000 0.992 234 I CA -0.700 60.604 61.300 0.007 0.000 1.268 234 I CB 1.526 39.536 38.000 0.016 0.000 1.387 234 I HN 0.207 nan 8.210 nan 0.000 0.478 235 E N 5.661 125.838 120.200 -0.038 0.000 2.344 235 E HA 0.266 4.612 4.350 -0.007 0.000 0.270 235 E C -1.323 175.206 176.600 -0.117 0.000 1.021 235 E CA -0.344 56.014 56.400 -0.070 0.000 0.887 235 E CB 1.050 30.698 29.700 -0.088 0.000 0.997 235 E HN 0.347 nan 8.360 nan 0.000 0.429 236 V N 5.976 125.832 119.914 -0.097 0.000 2.495 236 V HA 0.429 4.545 4.120 -0.007 0.000 0.298 236 V C -0.097 175.909 176.094 -0.148 0.000 1.031 236 V CA -0.678 61.558 62.300 -0.106 0.000 0.871 236 V CB 1.650 33.468 31.823 -0.008 0.000 0.988 236 V HN 0.670 nan 8.190 nan 0.000 0.432 237 R N 2.857 123.219 120.500 -0.230 0.000 2.439 237 R HA 0.426 4.762 4.340 -0.007 0.000 0.310 237 R C -0.645 175.626 176.300 -0.049 0.000 0.955 237 R CA -0.564 55.440 56.100 -0.160 0.000 0.853 237 R CB 2.382 32.531 30.300 -0.251 0.000 1.171 237 R HN 0.738 nan 8.270 nan 0.000 0.449 238 E N 4.356 124.521 120.200 -0.058 0.000 2.028 238 E HA 0.066 4.412 4.350 -0.007 0.000 0.266 238 E C -0.913 175.639 176.600 -0.081 0.000 0.962 238 E CA -0.232 56.111 56.400 -0.096 0.000 0.784 238 E CB 0.735 30.340 29.700 -0.158 0.000 1.114 238 E HN 0.520 nan 8.360 nan 0.000 0.414 239 Q N 1.012 120.785 119.800 -0.046 0.000 2.511 239 Q HA 0.431 4.767 4.340 -0.007 0.000 0.289 239 Q C -1.042 174.882 176.000 -0.126 0.000 1.021 239 Q CA -1.047 54.714 55.803 -0.070 0.000 0.785 239 Q CB 1.270 30.005 28.738 -0.005 0.000 1.472 239 Q HN 0.123 nan 8.270 nan 0.000 0.411 240 V N 2.058 121.856 119.914 -0.194 0.000 2.585 240 V HA 0.132 4.248 4.120 -0.007 0.000 0.296 240 V C -0.101 175.827 176.094 -0.278 0.000 1.035 240 V CA 0.224 62.348 62.300 -0.293 0.000 1.084 240 V CB 0.148 31.672 31.823 -0.499 0.000 0.953 240 V HN 0.542 nan 8.190 nan 0.000 0.483 241 L N 4.894 125.984 121.223 -0.221 0.000 2.346 241 L HA 0.536 4.872 4.340 -0.007 0.000 0.276 241 L C 0.442 177.270 176.870 -0.071 0.000 1.006 241 L CA -0.328 54.407 54.840 -0.175 0.000 0.817 241 L CB 2.240 44.198 42.059 -0.169 0.000 1.272 241 L HN 0.772 nan 8.230 nan 0.000 0.421 242 S N 1.789 117.459 115.700 -0.049 0.000 2.645 242 S HA 0.292 4.758 4.470 -0.007 0.000 0.266 242 S C 0.964 175.539 174.600 -0.042 0.000 1.258 242 S CA -0.618 57.615 58.200 0.055 0.000 0.990 242 S CB 1.525 64.748 63.200 0.038 0.000 0.967 242 S HN 0.724 nan 8.310 nan 0.000 0.556 243 R N 0.600 121.074 120.500 -0.043 0.000 2.096 243 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 243 R C 1.568 177.699 176.300 -0.282 0.000 1.127 243 R CA 1.816 57.833 56.100 -0.140 0.000 0.968 243 R CB -0.650 29.598 30.300 -0.087 0.000 0.861 243 R HN 0.848 nan 8.270 nan 0.000 0.440 244 E N 0.155 120.266 120.200 -0.150 0.000 2.204 244 E HA -0.136 4.210 4.350 -0.007 0.000 0.195 244 E C 1.843 178.333 176.600 -0.183 0.000 0.990 244 E CA 1.506 57.842 56.400 -0.106 0.000 0.821 244 E CB -0.099 29.627 29.700 0.044 0.000 0.750 244 E HN 0.431 nan 8.360 nan 0.000 0.477 245 S N 0.620 116.207 115.700 -0.187 0.000 2.419 245 S HA -0.157 4.309 4.470 -0.007 0.000 0.235 245 S C 1.915 176.395 174.600 -0.200 0.000 1.019 245 S CA 0.769 58.861 58.200 -0.180 0.000 0.982 245 S CB -0.423 62.650 63.200 -0.211 0.000 0.789 245 S HN 0.221 nan 8.310 nan 0.000 0.490 246 L N -0.516 120.506 121.223 -0.336 0.000 2.201 246 L HA -0.036 4.300 4.340 -0.007 0.000 0.212 246 L C 2.215 178.970 176.870 -0.190 0.000 1.105 246 L CA 1.341 55.990 54.840 -0.317 0.000 0.775 246 L CB -0.522 41.259 42.059 -0.464 0.000 0.913 246 L HN 0.400 nan 8.230 nan 0.000 0.440 247 Y N -1.234 119.063 120.300 -0.005 0.000 2.490 247 Y HA 0.020 4.566 4.550 -0.007 0.000 0.285 247 Y C 2.056 177.959 175.900 0.004 0.000 1.117 247 Y CA -0.064 58.039 58.100 0.004 0.000 1.262 247 Y CB 0.200 38.660 38.460 -0.000 0.000 1.043 247 Y HN 0.073 nan 8.280 nan 0.000 0.553 248 L N -0.499 120.784 121.223 0.099 0.000 2.585 248 L HA 0.314 4.650 4.340 -0.007 0.000 0.226 248 L C 1.147 178.039 176.870 0.036 0.000 1.113 248 L CA -0.445 54.430 54.840 0.059 0.000 0.876 248 L CB -0.162 41.911 42.059 0.024 0.000 1.072 248 L HN 0.010 nan 8.230 nan 0.000 0.468 249 A N 0.329 123.163 122.820 0.024 0.000 2.445 249 A HA 0.054 4.370 4.320 -0.007 0.000 0.242 249 A C 0.592 178.220 177.584 0.072 0.000 1.075 249 A CA -0.199 51.861 52.037 0.037 0.000 0.777 249 A CB 0.265 19.279 19.000 0.024 0.000 1.013 249 A HN 0.131 nan 8.150 nan 0.000 0.493 250 D N 0.533 120.986 120.400 0.089 0.000 2.194 250 D HA 0.051 4.688 4.640 -0.007 0.000 0.204 250 D C 0.220 176.585 176.300 0.108 0.000 0.964 250 D CA 1.345 55.401 54.000 0.093 0.000 0.846 250 D CB 0.297 41.154 40.800 0.096 0.000 0.962 250 D HN 0.765 nan 8.370 nan 0.000 0.490 251 E N -0.698 119.580 120.200 0.131 0.000 2.390 251 E HA 0.508 4.854 4.350 -0.007 0.000 0.277 251 E C -1.536 175.171 176.600 0.178 0.000 0.939 251 E CA -0.727 55.772 56.400 0.164 0.000 0.769 251 E CB 3.586 33.405 29.700 0.198 0.000 1.251 251 E HN -0.195 nan 8.360 nan 0.000 0.450 252 V N 3.104 123.139 119.914 0.202 0.000 2.817 252 V HA 0.765 4.881 4.120 -0.007 0.000 0.303 252 V C -1.998 174.253 176.094 0.262 0.000 1.151 252 V CA -0.480 61.914 62.300 0.156 0.000 0.929 252 V CB 1.055 32.926 31.823 0.079 0.000 1.030 252 V HN 0.686 nan 8.190 nan 0.000 0.427 253 F N 4.212 124.244 119.950 0.136 0.000 2.643 253 F HA 0.869 5.391 4.527 -0.008 0.000 0.314 253 F C -1.001 174.905 175.800 0.175 0.000 1.096 253 F CA -1.257 56.814 58.000 0.118 0.000 0.953 253 F CB 1.908 40.942 39.000 0.057 0.000 1.345 253 F HN 0.469 nan 8.300 nan 0.000 0.468 254 M N 2.257 122.082 119.600 0.375 0.000 2.578 254 M HA 0.641 5.117 4.480 -0.007 0.000 0.321 254 M C -0.752 175.753 176.300 0.342 0.000 1.182 254 M CA -0.796 54.673 55.300 0.282 0.000 0.965 254 M CB 2.428 35.149 32.600 0.201 0.000 1.694 254 M HN 0.841 nan 8.290 nan 0.000 0.461 255 S N 0.539 116.415 115.700 0.292 0.000 2.548 255 S HA 1.017 5.483 4.470 -0.007 0.000 0.286 255 S C -0.651 174.044 174.600 0.160 0.000 1.098 255 S CA -0.567 57.761 58.200 0.213 0.000 0.930 255 S CB 2.365 65.721 63.200 0.259 0.000 1.070 255 S HN 1.099 nan 8.310 nan 0.000 0.480 256 G N 0.328 109.193 108.800 0.108 0.000 2.368 256 G HA2 0.434 4.390 3.960 -0.007 0.000 0.293 256 G HA3 0.434 4.390 3.960 -0.007 0.000 0.293 256 G C 0.053 175.037 174.900 0.140 0.000 1.467 256 G CA -0.119 45.056 45.100 0.124 0.000 0.804 256 G HN 0.602 nan 8.290 nan 0.000 0.535 257 T N 0.836 115.508 114.554 0.196 0.000 2.777 257 T HA 0.034 4.380 4.350 -0.007 0.000 0.266 257 T C 2.683 177.533 174.700 0.249 0.000 1.040 257 T CA 2.607 64.860 62.100 0.255 0.000 1.141 257 T CB -0.239 68.779 68.868 0.250 0.000 0.868 257 T HN 0.927 nan 8.240 nan 0.000 0.444 258 A N 1.023 123.957 122.820 0.189 0.000 1.930 258 A HA 0.451 4.767 4.320 -0.007 0.000 0.215 258 A C 2.474 180.077 177.584 0.032 0.000 1.176 258 A CA 1.283 53.349 52.037 0.048 0.000 0.632 258 A CB -0.741 18.081 19.000 -0.297 0.000 0.819 258 A HN 0.469 nan 8.150 nan 0.000 0.445 259 A N -1.304 121.555 122.820 0.065 0.000 2.123 259 A HA 0.242 4.559 4.320 -0.007 0.000 0.214 259 A C 0.961 178.622 177.584 0.128 0.000 1.152 259 A CA 1.222 53.341 52.037 0.136 0.000 0.728 259 A CB -0.289 18.813 19.000 0.169 0.000 0.814 259 A HN 0.589 nan 8.150 nan 0.000 0.464 260 E N -1.692 118.575 120.200 0.111 0.000 3.221 260 E HA -0.265 4.081 4.350 -0.007 0.000 0.410 260 E C -0.348 176.198 176.600 -0.090 0.000 1.531 260 E CA 1.781 58.201 56.400 0.034 0.000 1.285 260 E CB -1.066 28.774 29.700 0.234 0.000 1.542 260 E HN 0.474 nan 8.360 nan 0.000 0.482 261 I N 1.446 121.971 120.570 -0.074 0.000 2.495 261 I HA 0.226 4.392 4.170 -0.007 0.000 0.277 261 I C -0.846 175.290 176.117 0.031 0.000 1.045 261 I CA -0.260 60.981 61.300 -0.097 0.000 1.135 261 I CB 1.598 39.382 38.000 -0.360 0.000 1.241 261 I HN 0.117 nan 8.210 nan 0.000 0.469 262 T N 7.047 121.676 114.554 0.126 0.000 2.756 262 T HA 0.349 4.695 4.350 -0.007 0.000 0.290 262 T C -2.428 172.382 174.700 0.184 0.000 0.985 262 T CA -1.358 60.825 62.100 0.138 0.000 0.955 262 T CB 1.221 70.176 68.868 0.144 0.000 0.930 262 T HN 0.285 nan 8.240 nan 0.000 0.451 263 P HA 0.246 nan 4.420 nan 0.000 0.275 263 P C -0.831 176.568 177.300 0.165 0.000 1.228 263 P CA -0.396 62.807 63.100 0.173 0.000 0.786 263 P CB 0.851 32.609 31.700 0.095 0.000 0.927 264 V N 4.738 124.761 119.914 0.182 0.000 2.334 264 V HA 0.235 4.351 4.120 -0.007 0.000 0.281 264 V C 1.820 177.993 176.094 0.131 0.000 1.016 264 V CA -0.399 61.990 62.300 0.148 0.000 0.832 264 V CB 0.833 32.742 31.823 0.143 0.000 0.999 264 V HN 0.592 nan 8.190 nan 0.000 0.439 265 R N 2.850 123.418 120.500 0.114 0.000 2.275 265 R HA 0.198 4.534 4.340 -0.007 0.000 0.199 265 R C 0.519 176.882 176.300 0.106 0.000 0.989 265 R CA 0.579 56.739 56.100 0.100 0.000 1.016 265 R CB 0.235 30.583 30.300 0.080 0.000 0.918 265 R HN 0.653 nan 8.270 nan 0.000 0.473 266 S N -0.819 114.956 115.700 0.125 0.000 2.543 266 S HA 0.490 4.956 4.470 -0.007 0.000 0.274 266 S C -1.036 173.669 174.600 0.174 0.000 1.149 266 S CA -0.972 57.314 58.200 0.143 0.000 0.866 266 S CB 2.375 65.655 63.200 0.133 0.000 1.111 266 S HN -0.073 nan 8.310 nan 0.000 0.457 267 V N 2.418 122.449 119.914 0.196 0.000 2.443 267 V HA 0.500 4.616 4.120 -0.007 0.000 0.293 267 V C -0.703 175.544 176.094 0.254 0.000 1.021 267 V CA -0.492 61.932 62.300 0.206 0.000 0.848 267 V CB 1.020 32.952 31.823 0.181 0.000 0.998 267 V HN 1.102 nan 8.190 nan 0.000 0.424 268 D N 4.023 124.531 120.400 0.180 0.000 2.870 268 D HA -0.184 4.452 4.640 -0.007 0.000 0.228 268 D C 1.326 177.734 176.300 0.180 0.000 1.147 268 D CA 1.914 56.002 54.000 0.146 0.000 0.757 268 D CB -1.200 39.671 40.800 0.118 0.000 1.091 268 D HN 1.480 nan 8.370 nan 0.000 0.429 269 G N -0.810 108.137 108.800 0.246 0.000 2.179 269 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.260 269 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.260 269 G C 0.343 175.287 174.900 0.072 0.000 0.977 269 G CA 0.241 45.426 45.100 0.142 0.000 0.641 269 G HN 0.531 nan 8.290 nan 0.000 0.533 270 I N 1.527 122.141 120.570 0.075 0.000 2.312 270 I HA 0.239 4.405 4.170 -0.007 0.000 0.290 270 I C 0.842 177.017 176.117 0.098 0.000 1.008 270 I CA -0.569 60.756 61.300 0.040 0.000 1.226 270 I CB 1.487 39.458 38.000 -0.049 0.000 1.371 270 I HN 0.238 nan 8.210 nan 0.000 0.468 271 Q N 5.039 124.882 119.800 0.073 0.000 2.330 271 Q HA 0.130 4.466 4.340 -0.007 0.000 0.279 271 Q C -0.930 175.125 176.000 0.093 0.000 1.024 271 Q CA -0.123 55.727 55.803 0.079 0.000 0.900 271 Q CB 1.091 29.862 28.738 0.056 0.000 1.221 271 Q HN 0.477 nan 8.270 nan 0.000 0.396 272 V N 4.625 124.598 119.914 0.099 0.000 2.304 272 V HA 0.243 4.359 4.120 -0.007 0.000 0.262 272 V C 0.558 176.704 176.094 0.085 0.000 1.061 272 V CA 0.098 62.458 62.300 0.101 0.000 0.872 272 V CB 0.197 32.086 31.823 0.110 0.000 1.077 272 V HN 1.022 nan 8.190 nan 0.000 0.480 273 G N 4.249 113.095 108.800 0.077 0.000 2.432 273 G HA2 -0.171 3.786 3.960 -0.007 0.000 0.215 273 G HA3 -0.171 3.786 3.960 -0.007 0.000 0.215 273 G C 0.546 175.482 174.900 0.059 0.000 0.217 273 G CA 1.012 46.151 45.100 0.065 0.000 1.074 273 G HN 1.074 nan 8.290 nan 0.000 0.486 274 E N -1.034 119.196 120.200 0.050 0.000 4.280 274 E HA -0.214 4.132 4.350 -0.007 0.000 0.363 274 E C 2.161 178.787 176.600 0.044 0.000 0.588 274 E CA 3.077 59.503 56.400 0.043 0.000 1.520 274 E CB -1.544 28.181 29.700 0.042 0.000 1.861 274 E HN 2.504 nan 8.360 nan 0.000 0.402 275 G N 0.155 108.987 108.800 0.053 0.000 2.155 275 G HA2 -0.380 3.576 3.960 -0.007 0.000 0.257 275 G HA3 -0.380 3.576 3.960 -0.007 0.000 0.257 275 G C 0.272 175.202 174.900 0.051 0.000 0.983 275 G CA 0.888 46.020 45.100 0.054 0.000 0.676 275 G HN 0.347 nan 8.290 nan 0.000 0.528 276 R N -1.580 118.951 120.500 0.051 0.000 2.950 276 R HA 0.623 4.959 4.340 -0.007 0.000 0.253 276 R C 0.267 176.599 176.300 0.054 0.000 1.168 276 R CA -0.317 55.811 56.100 0.046 0.000 1.014 276 R CB 0.784 31.105 30.300 0.036 0.000 1.228 276 R HN 0.398 nan 8.270 nan 0.000 0.487 277 C N 1.530 120.857 119.300 0.046 0.000 2.633 277 C HA 0.332 4.788 4.460 -0.007 0.000 0.415 277 C C 1.111 176.125 174.990 0.040 0.000 1.393 277 C CA 0.073 59.117 59.018 0.043 0.000 1.700 277 C CB -1.001 26.755 27.740 0.027 0.000 2.541 277 C HN 0.785 nan 8.230 nan 0.000 0.603 278 G N 6.502 115.332 108.800 0.051 0.000 2.562 278 G HA2 0.423 4.379 3.960 -0.007 0.000 0.275 278 G HA3 0.423 4.379 3.960 -0.007 0.000 0.275 278 G C -1.738 173.181 174.900 0.031 0.000 1.196 278 G CA -0.658 44.473 45.100 0.052 0.000 0.908 278 G HN 0.543 nan 8.290 nan 0.000 0.524 279 P HA -0.119 nan 4.420 nan 0.000 0.214 279 P C 2.111 179.419 177.300 0.014 0.000 1.163 279 P CA 0.878 63.993 63.100 0.024 0.000 0.889 279 P CB 0.070 31.789 31.700 0.033 0.000 0.790 280 V N -0.667 119.265 119.914 0.030 0.000 2.358 280 V HA -0.223 3.893 4.120 -0.007 0.000 0.246 280 V C 2.266 178.332 176.094 -0.046 0.000 1.047 280 V CA 2.526 64.839 62.300 0.022 0.000 1.035 280 V CB -1.904 29.964 31.823 0.075 0.000 0.658 280 V HN 0.197 nan 8.190 nan 0.000 0.452 281 T N -0.665 113.844 114.554 -0.074 0.000 2.788 281 T HA -0.184 4.162 4.350 -0.007 0.000 0.268 281 T C 2.053 176.610 174.700 -0.238 0.000 1.044 281 T CA 1.140 63.054 62.100 -0.311 0.000 1.139 281 T CB -0.211 68.509 68.868 -0.248 0.000 0.867 281 T HN 0.208 nan 8.240 nan 0.000 0.454 282 K N 1.374 121.714 120.400 -0.099 0.000 2.026 282 K HA 0.039 4.355 4.320 -0.007 0.000 0.208 282 K C 2.513 179.090 176.600 -0.038 0.000 1.048 282 K CA 1.231 57.490 56.287 -0.047 0.000 0.929 282 K CB -0.351 32.142 32.500 -0.011 0.000 0.713 282 K HN 0.310 nan 8.250 nan 0.000 0.439 283 R N 0.201 120.679 120.500 -0.037 0.000 2.083 283 R HA -0.080 4.256 4.340 -0.007 0.000 0.237 283 R C 2.475 178.753 176.300 -0.037 0.000 1.137 283 R CA 1.548 57.636 56.100 -0.021 0.000 0.951 283 R CB -0.414 29.880 30.300 -0.011 0.000 0.851 283 R HN 0.209 nan 8.270 nan 0.000 0.434 284 I N 0.648 121.159 120.570 -0.098 0.000 2.315 284 I HA -0.279 3.887 4.170 -0.007 0.000 0.248 284 I C 2.513 178.550 176.117 -0.132 0.000 1.117 284 I CA 1.307 62.523 61.300 -0.139 0.000 1.404 284 I CB -0.279 37.558 38.000 -0.271 0.000 1.071 284 I HN 0.264 nan 8.210 nan 0.000 0.419 285 Q N 0.342 120.062 119.800 -0.133 0.000 2.050 285 Q HA -0.260 4.076 4.340 -0.007 0.000 0.202 285 Q C 2.286 178.377 176.000 0.151 0.000 0.980 285 Q CA 1.561 57.357 55.803 -0.011 0.000 0.840 285 Q CB -0.105 28.692 28.738 0.098 0.000 0.898 285 Q HN 0.568 nan 8.270 nan 0.000 0.424 286 Q N -0.226 119.644 119.800 0.116 0.000 2.084 286 Q HA -0.160 4.176 4.340 -0.007 0.000 0.202 286 Q C 2.023 178.067 176.000 0.074 0.000 0.978 286 Q CA 1.354 57.231 55.803 0.123 0.000 0.844 286 Q CB -0.164 28.612 28.738 0.064 0.000 0.898 286 Q HN 0.353 nan 8.270 nan 0.000 0.426 287 A N 0.222 123.063 122.820 0.034 0.000 1.930 287 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 287 A C 1.808 179.379 177.584 -0.022 0.000 1.175 287 A CA 0.883 52.930 52.037 0.016 0.000 0.627 287 A CB -0.573 18.447 19.000 0.034 0.000 0.815 287 A HN 0.436 nan 8.150 nan 0.000 0.443 288 F N -0.376 119.440 119.950 -0.224 0.000 2.098 288 F HA -0.043 4.480 4.527 -0.006 0.000 0.294 288 F C 1.739 177.260 175.800 -0.464 0.000 1.107 288 F CA 1.407 59.167 58.000 -0.400 0.000 1.234 288 F CB -0.355 38.299 39.000 -0.577 0.000 1.002 288 F HN 0.185 nan 8.300 nan 0.000 0.472 289 F N 0.827 120.702 119.950 -0.125 0.000 2.365 289 F HA 0.086 4.609 4.527 -0.007 0.000 0.300 289 F C 2.627 178.314 175.800 -0.189 0.000 1.090 289 F CA 0.967 58.896 58.000 -0.118 0.000 1.408 289 F CB -1.493 37.550 39.000 0.072 0.000 1.060 289 F HN 0.077 nan 8.300 nan 0.000 0.534 290 G N -0.192 108.573 108.800 -0.058 0.000 2.509 290 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.218 290 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.218 290 G C 1.752 176.506 174.900 -0.243 0.000 1.124 290 G CA 0.337 45.379 45.100 -0.097 0.000 0.776 290 G HN 0.349 nan 8.290 nan 0.000 0.547 291 L N -0.772 120.143 121.223 -0.513 0.000 2.141 291 L HA 0.071 4.407 4.340 -0.007 0.000 0.209 291 L C 1.957 178.475 176.870 -0.585 0.000 1.094 291 L CA 0.753 55.205 54.840 -0.646 0.000 0.763 291 L CB -0.194 41.224 42.059 -1.067 0.000 0.908 291 L HN 0.258 nan 8.230 nan 0.000 0.437 292 F N -2.275 117.611 119.950 -0.108 0.000 2.765 292 F HA 0.065 4.588 4.527 -0.007 0.000 0.302 292 F C 1.912 177.781 175.800 0.115 0.000 1.111 292 F CA 0.110 58.128 58.000 0.030 0.000 1.359 292 F CB -0.183 38.755 39.000 -0.104 0.000 1.097 292 F HN -0.135 nan 8.300 nan 0.000 0.577 293 T N -1.429 113.147 114.554 0.038 0.000 2.969 293 T HA 0.317 4.663 4.350 -0.007 0.000 0.250 293 T C 1.865 176.326 174.700 -0.398 0.000 1.021 293 T CA 0.797 62.865 62.100 -0.053 0.000 1.003 293 T CB 0.533 69.388 68.868 -0.020 0.000 1.040 293 T HN 0.395 nan 8.240 nan 0.000 0.492 294 G N 1.732 110.148 108.800 -0.640 0.000 2.232 294 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.226 294 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.226 294 G C 0.833 175.541 174.900 -0.320 0.000 0.996 294 G CA 0.392 45.008 45.100 -0.807 0.000 0.626 294 G HN 0.497 nan 8.290 nan 0.000 0.509 295 E N 0.171 120.244 120.200 -0.211 0.000 2.110 295 E HA -0.024 4.322 4.350 -0.007 0.000 0.193 295 E C 0.544 177.087 176.600 -0.095 0.000 0.988 295 E CA 1.300 57.629 56.400 -0.118 0.000 0.804 295 E CB -0.056 29.599 29.700 -0.075 0.000 0.745 295 E HN 0.443 nan 8.360 nan 0.000 0.458 296 T N 1.455 115.944 114.554 -0.108 0.000 2.743 296 T HA 0.115 4.461 4.350 -0.007 0.000 0.292 296 T C -0.356 174.309 174.700 -0.059 0.000 0.972 296 T CA -0.371 61.693 62.100 -0.060 0.000 0.967 296 T CB 1.402 70.245 68.868 -0.042 0.000 0.926 296 T HN 0.063 nan 8.240 nan 0.000 0.459 297 E N 2.798 122.966 120.200 -0.054 0.000 2.376 297 E HA -0.028 4.318 4.350 -0.007 0.000 0.266 297 E C -0.369 176.191 176.600 -0.067 0.000 1.009 297 E CA -0.433 55.923 56.400 -0.075 0.000 0.902 297 E CB 0.496 30.124 29.700 -0.120 0.000 0.972 297 E HN 0.436 nan 8.360 nan 0.000 0.439 298 D N 4.706 125.087 120.400 -0.032 0.000 2.508 298 D HA 0.020 4.656 4.640 -0.007 0.000 0.224 298 D C 0.318 176.490 176.300 -0.212 0.000 1.171 298 D CA 0.146 54.151 54.000 0.009 0.000 1.006 298 D CB 0.258 41.115 40.800 0.096 0.000 1.073 298 D HN 0.373 nan 8.370 nan 0.000 0.513 299 K N 1.771 121.800 120.400 -0.619 0.000 2.365 299 K HA -0.033 4.283 4.320 -0.007 0.000 0.199 299 K C 1.062 177.123 176.600 -0.900 0.000 1.045 299 K CA 0.648 56.376 56.287 -0.930 0.000 0.962 299 K CB 0.369 32.011 32.500 -1.429 0.000 0.759 299 K HN 0.567 nan 8.250 nan 0.000 0.469 300 W N 0.314 121.276 121.300 -0.563 0.000 3.107 300 W HA 0.213 4.869 4.660 -0.006 0.000 0.293 300 W C 0.645 176.932 176.519 -0.387 0.000 1.239 300 W CA 0.214 57.190 57.345 -0.615 0.000 1.653 300 W CB 0.271 28.982 29.460 -1.249 0.000 1.068 300 W HN 0.217 nan 8.180 nan 0.000 0.615 301 G N 0.701 109.469 108.800 -0.052 0.000 2.248 301 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.263 301 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.263 301 G C 0.266 175.314 174.900 0.248 0.000 1.082 301 G CA 0.031 45.179 45.100 0.081 0.000 0.863 301 G HN 0.210 nan 8.290 nan 0.000 0.495 302 W N -0.414 120.996 121.300 0.183 0.000 2.770 302 W HA 0.350 5.006 4.660 -0.006 0.000 0.256 302 W C 1.397 178.010 176.519 0.156 0.000 1.291 302 W CA 0.061 57.456 57.345 0.083 0.000 1.396 302 W CB -0.104 29.399 29.460 0.072 0.000 1.114 302 W HN 0.288 nan 8.180 nan 0.000 0.637 303 L N 1.679 123.152 121.223 0.417 0.000 2.255 303 L HA 0.197 4.533 4.340 -0.007 0.000 0.289 303 L C -0.490 176.530 176.870 0.251 0.000 1.046 303 L CA -0.245 54.812 54.840 0.363 0.000 0.816 303 L CB 0.631 42.878 42.059 0.313 0.000 1.197 303 L HN -0.311 nan 8.230 nan 0.000 0.427 304 D N 3.190 123.738 120.400 0.245 0.000 2.373 304 D HA 0.155 4.791 4.640 -0.007 0.000 0.227 304 D C -0.213 176.181 176.300 0.156 0.000 1.091 304 D CA -0.310 53.809 54.000 0.198 0.000 0.840 304 D CB 0.919 41.874 40.800 0.257 0.000 1.060 304 D HN 0.391 nan 8.370 nan 0.000 0.502 305 Q N 2.511 122.381 119.800 0.117 0.000 2.300 305 Q HA 0.070 4.406 4.340 -0.007 0.000 0.280 305 Q C 0.918 176.963 176.000 0.075 0.000 1.033 305 Q CA -0.305 55.548 55.803 0.083 0.000 0.903 305 Q CB 1.735 30.507 28.738 0.057 0.000 1.195 305 Q HN 0.469 nan 8.270 nan 0.000 0.386 306 V N 2.649 122.597 119.914 0.056 0.000 2.488 306 V HA -0.123 3.993 4.120 -0.007 0.000 0.246 306 V C 0.317 176.435 176.094 0.040 0.000 1.046 306 V CA 0.911 63.235 62.300 0.042 0.000 1.053 306 V CB -0.602 31.234 31.823 0.022 0.000 0.679 306 V HN 0.913 nan 8.190 nan 0.000 0.458 307 N N 0.000 118.722 118.700 0.036 0.000 1.763 307 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 307 N CA 0.000 53.068 53.050 0.031 0.000 0.885 307 N CB 0.000 38.506 38.487 0.031 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667