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 1i1m_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 0.000 176.180 176.600 -0.700 0.000 0.988 4 K CA 0.000 55.602 56.287 -1.142 0.000 0.838 4 K CB 0.000 31.874 32.500 -1.043 0.000 1.064 5 A N 1.243 123.579 122.820 -0.806 0.000 2.535 5 A HA 0.477 4.791 4.320 -0.011 0.000 0.296 5 A C -0.645 176.840 177.584 -0.165 0.000 1.248 5 A CA -0.457 51.449 52.037 -0.218 0.000 0.686 5 A CB 0.957 20.029 19.000 0.119 0.000 1.315 5 A HN 0.736 nan 8.150 nan 0.000 0.460 6 D N -1.250 119.118 120.400 -0.054 0.000 2.216 6 D HA 0.161 4.794 4.640 -0.011 0.000 0.208 6 D C -0.512 175.558 176.300 -0.383 0.000 0.960 6 D CA 1.761 55.605 54.000 -0.259 0.000 0.861 6 D CB 0.136 40.715 40.800 -0.367 0.000 0.985 6 D HN 0.454 nan 8.370 nan 0.000 0.493 7 Y N -0.655 119.794 120.300 0.248 0.000 2.576 7 Y HA 0.544 5.087 4.550 -0.011 0.000 0.346 7 Y C -0.141 175.920 175.900 0.268 0.000 1.018 7 Y CA -0.970 57.273 58.100 0.239 0.000 1.050 7 Y CB 2.331 40.897 38.460 0.176 0.000 1.280 7 Y HN -0.354 nan 8.280 nan 0.000 0.474 8 I N 0.825 121.624 120.570 0.382 0.000 2.534 8 I HA 0.118 4.281 4.170 -0.011 0.000 0.288 8 I C -1.454 174.844 176.117 0.302 0.000 1.077 8 I CA -0.702 60.753 61.300 0.259 0.000 1.051 8 I CB 1.873 39.888 38.000 0.025 0.000 1.234 8 I HN 0.646 nan 8.210 nan 0.000 0.425 9 W N 7.850 129.230 121.300 0.134 0.000 2.368 9 W HA 0.307 4.961 4.660 -0.011 0.000 0.316 9 W C -1.308 175.321 176.519 0.183 0.000 1.375 9 W CA -0.054 57.377 57.345 0.143 0.000 1.261 9 W CB 0.450 29.974 29.460 0.107 0.000 1.298 9 W HN 0.326 nan 8.180 nan 0.000 0.539 10 F N 8.436 128.150 119.950 -0.394 0.000 2.577 10 F HA 0.152 4.672 4.527 -0.010 0.000 0.344 10 F C 0.229 175.621 175.800 -0.679 0.000 1.145 10 F CA -1.122 56.666 58.000 -0.352 0.000 0.996 10 F CB 0.654 39.559 39.000 -0.159 0.000 1.248 10 F HN 0.432 nan 8.300 nan 0.000 0.447 11 N N 4.116 122.579 118.700 -0.394 0.000 2.727 11 N HA -0.213 4.521 4.740 -0.011 0.000 0.249 11 N C 0.710 175.793 175.510 -0.712 0.000 1.048 11 N CA 1.533 54.296 53.050 -0.477 0.000 0.714 11 N CB -1.117 37.236 38.487 -0.224 0.000 0.959 11 N HN 1.177 nan 8.380 nan 0.000 0.544 12 G N -0.968 106.913 108.800 -1.532 0.000 2.232 12 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.226 12 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.226 12 G C -0.286 174.310 174.900 -0.507 0.000 0.996 12 G CA 0.474 45.198 45.100 -0.627 0.000 0.626 12 G HN 0.783 nan 8.290 nan 0.000 0.509 13 E N 0.504 120.311 120.200 -0.655 0.000 2.317 13 E HA 0.741 5.084 4.350 -0.011 0.000 0.270 13 E C -0.041 176.424 176.600 -0.224 0.000 0.885 13 E CA -1.441 54.778 56.400 -0.303 0.000 0.760 13 E CB 1.240 30.829 29.700 -0.184 0.000 1.227 13 E HN -0.005 nan 8.360 nan 0.000 0.434 14 M N 2.408 121.982 119.600 -0.043 0.000 2.227 14 M HA 0.213 4.686 4.480 -0.011 0.000 0.349 14 M C -0.579 175.779 176.300 0.098 0.000 1.443 14 M CA -0.324 55.011 55.300 0.059 0.000 1.110 14 M CB 0.387 32.974 32.600 -0.022 0.000 1.773 14 M HN 0.445 nan 8.290 nan 0.000 0.463 15 V N 4.715 124.753 119.914 0.208 0.000 2.715 15 V HA 0.446 4.560 4.120 -0.011 0.000 0.310 15 V C 0.486 176.797 176.094 0.361 0.000 1.054 15 V CA -1.069 61.370 62.300 0.232 0.000 0.928 15 V CB 2.300 34.231 31.823 0.180 0.000 1.007 15 V HN 0.752 nan 8.190 nan 0.000 0.437 16 R N 2.435 123.114 120.500 0.298 0.000 2.570 16 R HA -0.028 4.306 4.340 -0.011 0.000 0.277 16 R C 1.091 177.487 176.300 0.161 0.000 1.039 16 R CA -0.110 56.084 56.100 0.156 0.000 1.065 16 R CB 0.455 30.804 30.300 0.083 0.000 0.964 16 R HN 0.916 nan 8.270 nan 0.000 0.428 17 W N 3.572 124.832 121.300 -0.066 0.000 2.302 17 W HA -0.292 4.361 4.660 -0.012 0.000 0.320 17 W C 0.668 177.168 176.519 -0.033 0.000 1.241 17 W CA 2.102 59.422 57.345 -0.041 0.000 1.264 17 W CB 0.016 29.422 29.460 -0.089 0.000 1.154 17 W HN 0.649 nan 8.180 nan 0.000 0.483 18 E N -0.030 120.355 120.200 0.308 0.000 2.338 18 E HA -0.170 4.174 4.350 -0.011 0.000 0.197 18 E C 1.332 177.977 176.600 0.075 0.000 1.007 18 E CA 1.517 58.032 56.400 0.193 0.000 0.849 18 E CB -0.453 29.328 29.700 0.135 0.000 0.774 18 E HN 0.194 nan 8.360 nan 0.000 0.506 19 D N -0.037 120.404 120.400 0.069 0.000 2.339 19 D HA 0.084 4.717 4.640 -0.011 0.000 0.217 19 D C 0.065 176.411 176.300 0.075 0.000 1.050 19 D CA 0.198 54.233 54.000 0.058 0.000 0.856 19 D CB 0.238 41.077 40.800 0.064 0.000 0.922 19 D HN 0.085 nan 8.370 nan 0.000 0.518 20 A N 1.434 124.278 122.820 0.039 0.000 3.026 20 A HA 0.134 4.447 4.320 -0.011 0.000 0.272 20 A C 0.496 178.098 177.584 0.030 0.000 1.782 20 A CA 0.040 52.126 52.037 0.082 0.000 1.451 20 A CB -0.405 18.506 19.000 -0.149 0.000 1.081 20 A HN -0.083 nan 8.150 nan 0.000 0.611 21 K N -0.163 120.327 120.400 0.149 0.000 2.238 21 K HA 0.753 5.066 4.320 -0.011 0.000 0.239 21 K C -1.122 175.601 176.600 0.206 0.000 0.987 21 K CA -0.703 55.637 56.287 0.089 0.000 0.857 21 K CB 2.452 34.976 32.500 0.040 0.000 1.154 21 K HN 0.241 nan 8.250 nan 0.000 0.439 22 V N 0.935 120.920 119.914 0.119 0.000 3.087 22 V HA 0.175 4.288 4.120 -0.011 0.000 0.306 22 V C -1.243 174.928 176.094 0.128 0.000 1.187 22 V CA -0.745 61.673 62.300 0.197 0.000 0.999 22 V CB 1.940 33.899 31.823 0.227 0.000 1.049 22 V HN 0.861 nan 8.190 nan 0.000 0.431 23 H N 2.472 121.600 119.070 0.098 0.000 2.897 23 H HA 0.165 4.715 4.556 -0.011 0.000 0.347 23 H C 0.818 176.182 175.328 0.059 0.000 1.068 23 H CA 1.291 57.378 56.048 0.065 0.000 1.426 23 H CB 1.703 31.503 29.762 0.064 0.000 1.410 23 H HN 0.426 nan 8.280 nan 0.000 0.597 24 V N 5.010 124.840 119.914 -0.140 0.000 3.241 24 V HA -0.136 3.977 4.120 -0.011 0.000 0.269 24 V C 1.079 177.328 176.094 0.259 0.000 1.151 24 V CA 1.311 63.614 62.300 0.005 0.000 1.158 24 V CB -0.389 31.366 31.823 -0.114 0.000 0.764 24 V HN 0.776 nan 8.190 nan 0.000 0.508 25 M N -0.387 119.502 119.600 0.482 0.000 2.549 25 M HA 0.256 4.730 4.480 -0.011 0.000 0.273 25 M C 0.766 177.169 176.300 0.171 0.000 1.213 25 M CA 0.208 55.690 55.300 0.305 0.000 0.976 25 M CB -0.151 32.556 32.600 0.179 0.000 1.457 25 M HN 0.162 nan 8.290 nan 0.000 0.485 26 S N 0.234 116.083 115.700 0.248 0.000 2.533 26 S HA 0.004 4.467 4.470 -0.011 0.000 0.282 26 S C 1.230 175.977 174.600 0.245 0.000 1.304 26 S CA -0.055 58.291 58.200 0.243 0.000 1.063 26 S CB 0.725 64.085 63.200 0.267 0.000 0.881 26 S HN 0.464 nan 8.310 nan 0.000 0.493 27 H N 3.697 122.848 119.070 0.136 0.000 2.321 27 H HA -0.227 4.323 4.556 -0.011 0.000 0.295 27 H C 2.082 177.514 175.328 0.174 0.000 1.102 27 H CA 2.365 58.507 56.048 0.156 0.000 1.266 27 H CB -0.179 29.677 29.762 0.157 0.000 1.363 27 H HN 0.746 nan 8.280 nan 0.000 0.492 28 A N 0.207 123.210 122.820 0.305 0.000 2.024 28 A HA -0.132 4.182 4.320 -0.011 0.000 0.220 28 A C 2.474 180.082 177.584 0.041 0.000 1.164 28 A CA 1.421 53.565 52.037 0.178 0.000 0.643 28 A CB -0.685 18.416 19.000 0.169 0.000 0.806 28 A HN 0.507 nan 8.150 nan 0.000 0.451 29 L N -1.832 119.404 121.223 0.022 0.000 2.156 29 L HA -0.138 4.196 4.340 -0.011 0.000 0.208 29 L C 2.333 179.058 176.870 -0.241 0.000 1.095 29 L CA 1.349 56.125 54.840 -0.107 0.000 0.770 29 L CB -0.380 41.610 42.059 -0.115 0.000 0.914 29 L HN 0.512 nan 8.230 nan 0.000 0.439 30 H N -2.701 116.163 119.070 -0.344 0.000 2.486 30 H HA 0.020 4.570 4.556 -0.010 0.000 0.287 30 H C 0.643 175.570 175.328 -0.667 0.000 1.010 30 H CA 0.943 56.622 56.048 -0.616 0.000 1.324 30 H CB 0.189 29.324 29.762 -1.045 0.000 1.446 30 H HN 0.252 nan 8.280 nan 0.000 0.537 31 Y N -1.153 119.144 120.300 -0.006 0.000 2.612 31 Y HA 0.318 4.862 4.550 -0.011 0.000 0.250 31 Y C 1.490 177.415 175.900 0.042 0.000 1.175 31 Y CA -0.098 57.990 58.100 -0.020 0.000 1.205 31 Y CB 1.005 39.388 38.460 -0.129 0.000 1.201 31 Y HN 0.248 nan 8.280 nan 0.000 0.532 32 G N 1.382 110.261 108.800 0.131 0.000 2.187 32 G HA2 -0.358 3.595 3.960 -0.011 0.000 0.261 32 G HA3 -0.358 3.595 3.960 -0.011 0.000 0.261 32 G C 0.371 175.360 174.900 0.149 0.000 1.000 32 G CA 0.803 45.974 45.100 0.117 0.000 0.718 32 G HN 0.411 nan 8.290 nan 0.000 0.519 33 T N -0.669 114.015 114.554 0.216 0.000 3.781 33 T HA 0.582 4.925 4.350 -0.011 0.000 0.286 33 T C 0.377 175.103 174.700 0.044 0.000 1.277 33 T CA 0.453 62.687 62.100 0.224 0.000 1.136 33 T CB 0.380 69.472 68.868 0.374 0.000 1.202 33 T HN 1.581 nan 8.240 nan 0.000 0.884 34 S N 0.468 116.235 115.700 0.111 0.000 2.570 34 S HA 0.763 5.227 4.470 -0.011 0.000 0.270 34 S C -1.172 173.580 174.600 0.252 0.000 1.149 34 S CA -0.880 57.396 58.200 0.127 0.000 0.837 34 S CB 1.873 65.168 63.200 0.159 0.000 1.124 34 S HN 0.358 nan 8.310 nan 0.000 0.465 35 V N 2.479 122.560 119.914 0.278 0.000 2.709 35 V HA 0.853 4.967 4.120 -0.011 0.000 0.308 35 V C -1.052 175.222 176.094 0.300 0.000 1.062 35 V CA -0.628 61.836 62.300 0.274 0.000 0.901 35 V CB 1.469 33.463 31.823 0.285 0.000 1.003 35 V HN 1.015 nan 8.190 nan 0.000 0.425 36 F N 1.965 121.980 119.950 0.108 0.000 2.692 36 F HA 0.932 5.452 4.527 -0.011 0.000 0.320 36 F C -0.711 175.140 175.800 0.085 0.000 1.123 36 F CA -0.777 57.269 58.000 0.077 0.000 0.961 36 F CB 1.690 40.709 39.000 0.031 0.000 1.383 36 F HN 0.307 nan 8.300 nan 0.000 0.483 37 E N -0.142 120.209 120.200 0.252 0.000 2.416 37 E HA 0.597 4.940 4.350 -0.011 0.000 0.273 37 E C -1.270 175.448 176.600 0.196 0.000 0.935 37 E CA -0.998 55.480 56.400 0.130 0.000 0.784 37 E CB 2.085 31.842 29.700 0.094 0.000 1.301 37 E HN 1.026 nan 8.360 nan 0.000 0.454 38 G N 1.302 110.144 108.800 0.069 0.000 2.675 38 G HA2 0.651 4.604 3.960 -0.011 0.000 0.297 38 G HA3 0.651 4.604 3.960 -0.011 0.000 0.297 38 G C -0.596 174.052 174.900 -0.420 0.000 1.399 38 G CA -0.328 44.734 45.100 -0.065 0.000 0.981 38 G HN 0.252 nan 8.290 nan 0.000 0.519 39 I N 1.151 121.320 120.570 -0.668 0.000 2.689 39 I HA 0.590 4.753 4.170 -0.011 0.000 0.299 39 I C -0.175 175.659 176.117 -0.472 0.000 1.059 39 I CA -1.076 59.849 61.300 -0.624 0.000 1.055 39 I CB 2.820 40.529 38.000 -0.486 0.000 1.243 39 I HN 0.180 nan 8.210 nan 0.000 0.425 40 R N 2.323 122.696 120.500 -0.211 0.000 2.599 40 R HA 0.546 4.880 4.340 -0.011 0.000 0.295 40 R C -1.529 174.676 176.300 -0.158 0.000 0.963 40 R CA -0.589 55.390 56.100 -0.202 0.000 0.883 40 R CB 2.265 32.446 30.300 -0.199 0.000 1.171 40 R HN 0.685 nan 8.270 nan 0.000 0.450 41 C N 4.596 123.737 119.300 -0.265 0.000 2.281 41 C HA 0.558 5.011 4.460 -0.011 0.000 0.325 41 C C -0.926 173.906 174.990 -0.264 0.000 1.282 41 C CA -0.529 58.397 59.018 -0.154 0.000 1.640 41 C CB -0.582 27.081 27.740 -0.129 0.000 2.288 41 C HN 0.720 nan 8.230 nan 0.000 0.507 42 Y N 2.907 123.124 120.300 -0.139 0.000 2.409 42 Y HA 0.390 4.934 4.550 -0.011 0.000 0.339 42 Y C 0.309 176.145 175.900 -0.107 0.000 1.033 42 Y CA -0.276 57.670 58.100 -0.257 0.000 1.094 42 Y CB 0.964 38.962 38.460 -0.770 0.000 1.210 42 Y HN 0.650 nan 8.280 nan 0.000 0.456 43 D N 1.651 122.102 120.400 0.086 0.000 2.317 43 D HA 0.351 4.985 4.640 -0.011 0.000 0.252 43 D C -0.421 175.969 176.300 0.151 0.000 1.174 43 D CA 0.142 54.199 54.000 0.095 0.000 0.866 43 D CB 0.679 41.516 40.800 0.062 0.000 1.127 43 D HN 0.554 nan 8.370 nan 0.000 0.467 44 S N 1.812 117.631 115.700 0.198 0.000 2.851 44 S HA 0.285 4.749 4.470 -0.011 0.000 0.317 44 S C 1.096 175.864 174.600 0.279 0.000 1.144 44 S CA -0.540 57.843 58.200 0.305 0.000 0.862 44 S CB 0.531 64.016 63.200 0.475 0.000 1.259 44 S HN 0.678 nan 8.310 nan 0.000 0.564 45 H N -0.570 118.565 119.070 0.109 0.000 2.545 45 H HA 0.333 4.882 4.556 -0.011 0.000 0.282 45 H C 1.022 176.390 175.328 0.067 0.000 1.020 45 H CA 0.703 56.795 56.048 0.073 0.000 1.243 45 H CB -0.196 29.601 29.762 0.057 0.000 1.377 45 H HN 0.431 nan 8.280 nan 0.000 0.581 46 K N 0.674 120.951 120.400 -0.204 0.000 2.455 46 K HA 0.257 4.571 4.320 -0.011 0.000 0.206 46 K C 0.292 176.876 176.600 -0.026 0.000 1.027 46 K CA 0.154 56.319 56.287 -0.203 0.000 1.113 46 K CB 1.500 33.828 32.500 -0.287 0.000 0.850 46 K HN 0.534 nan 8.250 nan 0.000 0.503 47 G N 2.570 111.392 108.800 0.038 0.000 2.698 47 G HA2 -0.189 3.764 3.960 -0.011 0.000 0.225 47 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.225 47 G C -2.816 172.136 174.900 0.086 0.000 1.345 47 G CA -1.126 44.008 45.100 0.057 0.000 0.871 47 G HN -0.002 nan 8.290 nan 0.000 0.540 48 P HA 0.389 nan 4.420 nan 0.000 0.264 48 P C -0.471 176.888 177.300 0.098 0.000 1.193 48 P CA 0.321 63.466 63.100 0.075 0.000 0.763 48 P CB 1.457 33.184 31.700 0.045 0.000 0.810 49 V N 4.780 124.778 119.914 0.140 0.000 2.733 49 V HA 0.159 4.273 4.120 -0.011 0.000 0.306 49 V C -0.400 175.820 176.094 0.210 0.000 1.084 49 V CA -0.869 61.544 62.300 0.189 0.000 0.905 49 V CB 2.756 34.745 31.823 0.277 0.000 1.010 49 V HN 0.218 nan 8.190 nan 0.000 0.424 50 V N 6.240 126.244 119.914 0.150 0.000 2.406 50 V HA 0.333 4.447 4.120 -0.011 0.000 0.272 50 V C -0.053 176.223 176.094 0.304 0.000 1.043 50 V CA -0.433 61.928 62.300 0.101 0.000 0.915 50 V CB 0.995 32.689 31.823 -0.215 0.000 0.988 50 V HN 0.687 nan 8.190 nan 0.000 0.466 51 F N 6.249 126.348 119.950 0.247 0.000 2.506 51 F HA 0.362 4.882 4.527 -0.011 0.000 0.371 51 F C 1.340 177.313 175.800 0.287 0.000 1.078 51 F CA -0.770 57.431 58.000 0.334 0.000 1.195 51 F CB -0.140 39.134 39.000 0.457 0.000 1.099 51 F HN 0.625 nan 8.300 nan 0.000 0.548 52 R N 4.383 124.689 120.500 -0.324 0.000 3.225 52 R HA -0.326 4.007 4.340 -0.011 0.000 0.245 52 R C 1.300 177.664 176.300 0.107 0.000 0.928 52 R CA 1.084 57.006 56.100 -0.297 0.000 0.632 52 R CB -2.231 27.593 30.300 -0.793 0.000 1.038 52 R HN 0.920 nan 8.270 nan 0.000 0.461 53 H N 0.833 119.943 119.070 0.067 0.000 2.290 53 H HA -0.166 4.383 4.556 -0.011 0.000 0.298 53 H C 2.366 177.730 175.328 0.061 0.000 1.087 53 H CA 1.913 58.013 56.048 0.087 0.000 1.291 53 H CB 0.192 29.993 29.762 0.065 0.000 1.369 53 H HN 0.423 nan 8.280 nan 0.000 0.492 54 R N 0.522 121.031 120.500 0.016 0.000 2.091 54 R HA -0.165 4.169 4.340 -0.011 0.000 0.238 54 R C 2.092 178.360 176.300 -0.054 0.000 1.136 54 R CA 2.037 58.084 56.100 -0.089 0.000 0.959 54 R CB 0.027 30.290 30.300 -0.061 0.000 0.856 54 R HN 0.413 nan 8.270 nan 0.000 0.437 55 E N -0.917 119.249 120.200 -0.057 0.000 2.118 55 E HA -0.191 4.153 4.350 -0.011 0.000 0.195 55 E C 1.820 178.331 176.600 -0.149 0.000 0.992 55 E CA 1.793 58.112 56.400 -0.134 0.000 0.804 55 E CB -0.173 29.382 29.700 -0.242 0.000 0.741 55 E HN 0.562 nan 8.360 nan 0.000 0.458 56 H N -0.998 118.051 119.070 -0.035 0.000 2.357 56 H HA 0.003 4.552 4.556 -0.011 0.000 0.301 56 H C 1.654 176.985 175.328 0.006 0.000 1.082 56 H CA 1.301 57.343 56.048 -0.010 0.000 1.342 56 H CB 0.143 29.919 29.762 0.024 0.000 1.389 56 H HN 0.069 nan 8.280 nan 0.000 0.511 57 M N 0.088 119.755 119.600 0.113 0.000 2.319 57 M HA -0.110 4.363 4.480 -0.011 0.000 0.265 57 M C 2.159 178.490 176.300 0.051 0.000 1.068 57 M CA 1.139 56.477 55.300 0.063 0.000 1.118 57 M CB -0.559 32.014 32.600 -0.046 0.000 1.395 57 M HN 0.284 nan 8.290 nan 0.000 0.435 58 Q N 0.700 120.494 119.800 -0.010 0.000 2.119 58 Q HA -0.104 4.230 4.340 -0.011 0.000 0.201 58 Q C 2.083 178.099 176.000 0.026 0.000 0.972 58 Q CA 1.635 57.423 55.803 -0.026 0.000 0.847 58 Q CB -0.227 28.476 28.738 -0.058 0.000 0.903 58 Q HN 0.436 nan 8.270 nan 0.000 0.433 59 R N -0.615 119.889 120.500 0.007 0.000 2.148 59 R HA 0.016 4.349 4.340 -0.011 0.000 0.223 59 R C 2.086 178.414 176.300 0.047 0.000 1.088 59 R CA 0.636 56.735 56.100 -0.001 0.000 0.985 59 R CB -0.175 30.094 30.300 -0.053 0.000 0.880 59 R HN 0.394 nan 8.270 nan 0.000 0.451 60 L N -0.003 121.276 121.223 0.094 0.000 2.056 60 L HA -0.185 4.148 4.340 -0.011 0.000 0.207 60 L C 1.758 178.701 176.870 0.122 0.000 1.078 60 L CA 1.702 56.608 54.840 0.111 0.000 0.749 60 L CB -0.283 41.860 42.059 0.140 0.000 0.901 60 L HN 0.338 nan 8.230 nan 0.000 0.433 61 H N -0.313 118.777 119.070 0.033 0.000 2.389 61 H HA -0.152 4.397 4.556 -0.011 0.000 0.299 61 H C 1.863 177.208 175.328 0.028 0.000 1.081 61 H CA 1.627 57.696 56.048 0.035 0.000 1.345 61 H CB 0.076 29.846 29.762 0.013 0.000 1.393 61 H HN 0.328 nan 8.280 nan 0.000 0.520 62 D N -0.743 119.731 120.400 0.123 0.000 2.144 62 D HA -0.086 4.548 4.640 -0.011 0.000 0.200 62 D C 2.159 178.477 176.300 0.030 0.000 0.978 62 D CA 1.089 55.119 54.000 0.050 0.000 0.833 62 D CB -0.155 40.651 40.800 0.010 0.000 0.961 62 D HN 0.239 nan 8.370 nan 0.000 0.470 63 S N 0.522 116.254 115.700 0.053 0.000 2.383 63 S HA -0.072 4.391 4.470 -0.011 0.000 0.227 63 S C 2.096 176.782 174.600 0.143 0.000 1.026 63 S CA 0.961 59.215 58.200 0.091 0.000 0.981 63 S CB -0.085 63.173 63.200 0.097 0.000 0.818 63 S HN 0.343 nan 8.310 nan 0.000 0.472 64 A N 1.662 124.563 122.820 0.135 0.000 1.930 64 A HA -0.065 4.248 4.320 -0.011 0.000 0.217 64 A C 2.007 179.604 177.584 0.021 0.000 1.175 64 A CA 1.606 53.743 52.037 0.166 0.000 0.627 64 A CB -0.438 18.649 19.000 0.146 0.000 0.815 64 A HN 0.458 nan 8.150 nan 0.000 0.443 65 K N -0.104 120.300 120.400 0.006 0.000 2.057 65 K HA -0.066 4.248 4.320 -0.011 0.000 0.207 65 K C 1.715 178.260 176.600 -0.092 0.000 1.049 65 K CA 1.513 57.785 56.287 -0.026 0.000 0.931 65 K CB -0.309 32.191 32.500 0.000 0.000 0.714 65 K HN 0.506 nan 8.250 nan 0.000 0.440 66 I N -0.060 120.434 120.570 -0.127 0.000 2.286 66 I HA -0.258 3.906 4.170 -0.011 0.000 0.248 66 I C 1.385 177.243 176.117 -0.432 0.000 1.115 66 I CA 1.284 62.429 61.300 -0.259 0.000 1.392 66 I CB -0.135 37.690 38.000 -0.292 0.000 1.065 66 I HN 0.200 nan 8.210 nan 0.000 0.418 67 Y N 0.335 120.431 120.300 -0.339 0.000 2.466 67 Y HA 0.163 4.706 4.550 -0.011 0.000 0.272 67 Y C 0.754 176.315 175.900 -0.565 0.000 1.169 67 Y CA -0.133 57.623 58.100 -0.573 0.000 1.285 67 Y CB 0.216 38.019 38.460 -1.096 0.000 1.078 67 Y HN 0.015 nan 8.280 nan 0.000 0.523 68 R N -1.341 119.017 120.500 -0.235 0.000 3.656 68 R HA -0.182 4.151 4.340 -0.011 0.000 0.297 68 R C -1.264 175.075 176.300 0.066 0.000 1.166 68 R CA 0.078 56.135 56.100 -0.072 0.000 0.799 68 R CB -2.668 27.619 30.300 -0.021 0.000 1.285 68 R HN 0.048 nan 8.270 nan 0.000 0.477 69 F N 2.470 122.484 119.950 0.107 0.000 2.467 69 F HA 0.253 4.773 4.527 -0.011 0.000 0.362 69 F C -1.047 174.711 175.800 -0.070 0.000 1.090 69 F CA -2.841 55.195 58.000 0.059 0.000 1.202 69 F CB 0.091 39.137 39.000 0.078 0.000 1.113 69 F HN -0.114 nan 8.300 nan 0.000 0.541 70 P HA 0.209 nan 4.420 nan 0.000 0.281 70 P C -0.937 176.303 177.300 -0.099 0.000 1.252 70 P CA -0.098 62.938 63.100 -0.108 0.000 0.778 70 P CB 1.594 33.136 31.700 -0.263 0.000 0.895 71 V N 3.190 123.053 119.914 -0.085 0.000 2.378 71 V HA 0.110 4.223 4.120 -0.011 0.000 0.288 71 V C 1.395 177.469 176.094 -0.033 0.000 1.016 71 V CA -0.041 62.198 62.300 -0.102 0.000 0.840 71 V CB 1.198 32.852 31.823 -0.283 0.000 0.994 71 V HN 0.521 nan 8.190 nan 0.000 0.431 72 S N 2.910 118.606 115.700 -0.007 0.000 2.395 72 S HA -0.036 4.428 4.470 -0.011 0.000 0.225 72 S C 0.753 175.400 174.600 0.079 0.000 1.027 72 S CA 0.522 58.739 58.200 0.027 0.000 0.965 72 S CB -0.045 63.168 63.200 0.022 0.000 0.812 72 S HN 0.820 nan 8.310 nan 0.000 0.482 73 Q N 2.252 122.120 119.800 0.113 0.000 2.314 73 Q HA 0.406 4.739 4.340 -0.011 0.000 0.258 73 Q C 0.276 176.397 176.000 0.202 0.000 0.954 73 Q CA -0.234 55.658 55.803 0.148 0.000 0.890 73 Q CB 0.796 29.634 28.738 0.167 0.000 1.210 73 Q HN 0.415 nan 8.270 nan 0.000 0.410 74 S N 1.173 116.945 115.700 0.120 0.000 2.645 74 S HA 0.326 4.789 4.470 -0.011 0.000 0.266 74 S C 1.041 175.619 174.600 -0.036 0.000 1.258 74 S CA -0.678 57.550 58.200 0.047 0.000 0.990 74 S CB 0.502 63.700 63.200 -0.004 0.000 0.967 74 S HN 0.636 nan 8.310 nan 0.000 0.556 75 I N 0.636 121.071 120.570 -0.224 0.000 2.264 75 I HA -0.187 3.976 4.170 -0.011 0.000 0.248 75 I C 1.941 177.965 176.117 -0.155 0.000 1.111 75 I CA 1.454 62.617 61.300 -0.228 0.000 1.382 75 I CB -0.377 37.445 38.000 -0.297 0.000 1.060 75 I HN 0.692 nan 8.210 nan 0.000 0.418 76 D N 0.522 120.850 120.400 -0.120 0.000 2.144 76 D HA -0.156 4.477 4.640 -0.011 0.000 0.200 76 D C 2.033 178.284 176.300 -0.082 0.000 0.978 76 D CA 1.146 55.087 54.000 -0.099 0.000 0.833 76 D CB -0.057 40.704 40.800 -0.064 0.000 0.961 76 D HN 0.446 nan 8.370 nan 0.000 0.470 77 E N 0.560 120.727 120.200 -0.055 0.000 2.051 77 E HA -0.116 4.227 4.350 -0.011 0.000 0.192 77 E C 2.420 178.943 176.600 -0.129 0.000 0.991 77 E CA 0.501 56.874 56.400 -0.044 0.000 0.799 77 E CB -0.044 29.666 29.700 0.017 0.000 0.748 77 E HN 0.240 nan 8.360 nan 0.000 0.449 78 L N 0.234 121.377 121.223 -0.134 0.000 2.083 78 L HA -0.193 4.141 4.340 -0.011 0.000 0.209 78 L C 2.560 179.319 176.870 -0.185 0.000 1.083 78 L CA 0.942 55.658 54.840 -0.208 0.000 0.752 78 L CB -0.312 41.695 42.059 -0.087 0.000 0.899 78 L HN 0.240 nan 8.230 nan 0.000 0.433 79 M N -0.754 118.740 119.600 -0.176 0.000 2.132 79 M HA -0.186 4.287 4.480 -0.011 0.000 0.263 79 M C 2.257 178.566 176.300 0.016 0.000 1.065 79 M CA 1.455 56.648 55.300 -0.180 0.000 1.122 79 M CB -0.276 32.090 32.600 -0.389 0.000 1.365 79 M HN 0.123 nan 8.290 nan 0.000 0.411 80 E N 0.966 121.133 120.200 -0.056 0.000 2.106 80 E HA -0.113 4.231 4.350 -0.011 0.000 0.192 80 E C 1.787 178.339 176.600 -0.080 0.000 0.984 80 E CA 1.860 58.241 56.400 -0.031 0.000 0.806 80 E CB -0.176 29.509 29.700 -0.025 0.000 0.750 80 E HN 0.380 nan 8.360 nan 0.000 0.458 81 A N 0.116 122.797 122.820 -0.231 0.000 1.930 81 A HA -0.176 4.137 4.320 -0.011 0.000 0.217 81 A C 2.644 180.036 177.584 -0.320 0.000 1.175 81 A CA 1.423 53.174 52.037 -0.476 0.000 0.627 81 A CB -1.302 16.940 19.000 -1.264 0.000 0.815 81 A HN 0.539 nan 8.150 nan 0.000 0.443 82 C N -0.135 119.052 119.300 -0.187 0.000 2.432 82 C HA -0.090 4.364 4.460 -0.011 0.000 0.277 82 C C 2.871 177.832 174.990 -0.049 0.000 1.249 82 C CA 1.364 60.335 59.018 -0.079 0.000 1.725 82 C CB -1.286 26.488 27.740 0.057 0.000 2.028 82 C HN 0.651 nan 8.230 nan 0.000 0.477 83 R N 0.416 120.915 120.500 -0.001 0.000 2.091 83 R HA -0.134 4.199 4.340 -0.011 0.000 0.238 83 R C 1.838 178.145 176.300 0.013 0.000 1.136 83 R CA 2.075 58.178 56.100 0.005 0.000 0.959 83 R CB -0.581 29.745 30.300 0.043 0.000 0.856 83 R HN 0.550 nan 8.270 nan 0.000 0.437 84 D N 0.070 120.477 120.400 0.012 0.000 2.104 84 D HA -0.124 4.509 4.640 -0.011 0.000 0.194 84 D C 1.882 178.224 176.300 0.070 0.000 0.994 84 D CA 1.057 55.082 54.000 0.042 0.000 0.830 84 D CB -0.028 40.808 40.800 0.060 0.000 0.959 84 D HN -0.037 nan 8.370 nan 0.000 0.452 85 V N 0.722 120.681 119.914 0.075 0.000 2.407 85 V HA -0.215 3.898 4.120 -0.011 0.000 0.248 85 V C 2.398 178.558 176.094 0.110 0.000 1.055 85 V CA 1.138 63.516 62.300 0.130 0.000 1.049 85 V CB -0.394 31.510 31.823 0.136 0.000 0.662 85 V HN 0.249 nan 8.190 nan 0.000 0.455 86 I N -0.393 120.211 120.570 0.057 0.000 2.202 86 I HA -0.191 3.973 4.170 -0.011 0.000 0.242 86 I C 2.791 178.943 176.117 0.058 0.000 1.091 86 I CA 1.484 62.810 61.300 0.044 0.000 1.368 86 I CB -0.425 37.575 38.000 -0.001 0.000 1.058 86 I HN 0.206 nan 8.210 nan 0.000 0.410 87 R N 0.864 121.395 120.500 0.052 0.000 2.070 87 R HA -0.192 4.142 4.340 -0.011 0.000 0.233 87 R C 2.323 178.665 176.300 0.070 0.000 1.137 87 R CA 1.321 57.452 56.100 0.053 0.000 0.945 87 R CB -0.417 29.908 30.300 0.042 0.000 0.845 87 R HN 0.062 nan 8.270 nan 0.000 0.430 88 K N 0.979 121.426 120.400 0.079 0.000 2.160 88 K HA -0.125 4.189 4.320 -0.011 0.000 0.206 88 K C 1.296 178.005 176.600 0.182 0.000 1.047 88 K CA 1.493 57.834 56.287 0.090 0.000 0.930 88 K CB -0.066 32.470 32.500 0.060 0.000 0.720 88 K HN 0.108 nan 8.250 nan 0.000 0.450 89 N N 0.661 119.473 118.700 0.186 0.000 2.336 89 N HA 0.014 4.747 4.740 -0.011 0.000 0.189 89 N C -0.698 174.885 175.510 0.121 0.000 1.113 89 N CA 0.321 53.487 53.050 0.193 0.000 0.858 89 N CB 0.067 38.671 38.487 0.194 0.000 0.970 89 N HN 0.237 nan 8.380 nan 0.000 0.471 90 N N 0.219 118.978 118.700 0.097 0.000 2.740 90 N HA -0.172 4.561 4.740 -0.011 0.000 0.248 90 N C -1.244 174.299 175.510 0.055 0.000 1.062 90 N CA 0.362 53.453 53.050 0.068 0.000 0.704 90 N CB -1.203 37.323 38.487 0.064 0.000 0.968 90 N HN 0.269 nan 8.380 nan 0.000 0.547 91 L N -0.397 120.858 121.223 0.054 0.000 2.325 91 L HA 0.417 4.750 4.340 -0.011 0.000 0.279 91 L C 1.795 178.679 176.870 0.025 0.000 1.054 91 L CA -0.286 54.577 54.840 0.038 0.000 0.804 91 L CB 1.417 43.499 42.059 0.038 0.000 1.200 91 L HN 0.287 nan 8.230 nan 0.000 0.436 92 T N -3.384 111.180 114.554 0.018 0.000 3.000 92 T HA 0.117 4.460 4.350 -0.011 0.000 0.248 92 T C 0.548 175.248 174.700 -0.001 0.000 1.034 92 T CA 0.275 62.386 62.100 0.017 0.000 1.060 92 T CB 0.295 69.178 68.868 0.025 0.000 0.983 92 T HN 0.545 nan 8.240 nan 0.000 0.482 93 S N 0.166 115.854 115.700 -0.020 0.000 2.548 93 S HA 0.873 5.337 4.470 -0.011 0.000 0.276 93 S C -0.807 173.749 174.600 -0.073 0.000 1.129 93 S CA -0.341 57.816 58.200 -0.073 0.000 0.931 93 S CB 2.017 65.171 63.200 -0.076 0.000 1.068 93 S HN 1.116 nan 8.310 nan 0.000 0.480 94 A N 1.408 124.152 122.820 -0.127 0.000 2.483 94 A HA 0.698 5.012 4.320 -0.011 0.000 0.294 94 A C -2.334 175.164 177.584 -0.143 0.000 1.077 94 A CA -0.821 51.156 52.037 -0.100 0.000 0.633 94 A CB 0.408 19.362 19.000 -0.075 0.000 1.318 94 A HN 1.488 nan 8.150 nan 0.000 0.455 95 Y N 0.499 120.599 120.300 -0.333 0.000 2.328 95 Y HA 0.691 5.236 4.550 -0.009 0.000 0.337 95 Y C -0.944 174.679 175.900 -0.462 0.000 0.966 95 Y CA -0.713 57.175 58.100 -0.355 0.000 1.136 95 Y CB 0.906 39.188 38.460 -0.297 0.000 1.170 95 Y HN 0.529 nan 8.280 nan 0.000 0.470 96 I N 6.121 126.244 120.570 -0.744 0.000 2.392 96 I HA 0.439 4.603 4.170 -0.011 0.000 0.295 96 I C -0.575 175.218 176.117 -0.540 0.000 0.985 96 I CA -0.601 60.410 61.300 -0.482 0.000 1.221 96 I CB 1.638 39.446 38.000 -0.321 0.000 1.366 96 I HN 0.520 nan 8.210 nan 0.000 0.467 97 R N 6.988 127.379 120.500 -0.182 0.000 2.415 97 R HA 0.553 4.886 4.340 -0.011 0.000 0.292 97 R C -2.940 173.389 176.300 0.049 0.000 1.295 97 R CA -1.833 54.256 56.100 -0.019 0.000 1.137 97 R CB 0.918 31.317 30.300 0.166 0.000 1.135 97 R HN 0.223 nan 8.270 nan 0.000 0.560 98 P HA 0.202 nan 4.420 nan 0.000 0.285 98 P C -1.313 176.086 177.300 0.164 0.000 1.259 98 P CA -0.435 62.724 63.100 0.097 0.000 0.794 98 P CB 1.075 32.821 31.700 0.077 0.000 0.940 99 L N 5.054 126.381 121.223 0.173 0.000 2.476 99 L HA 0.506 4.839 4.340 -0.011 0.000 0.269 99 L C -1.369 175.661 176.870 0.268 0.000 0.965 99 L CA -0.577 54.394 54.840 0.218 0.000 0.845 99 L CB 1.235 43.372 42.059 0.131 0.000 1.259 99 L HN 0.349 nan 8.230 nan 0.000 0.403 100 I N 6.056 126.768 120.570 0.236 0.000 2.354 100 I HA 0.430 4.593 4.170 -0.011 0.000 0.292 100 I C -0.695 175.518 176.117 0.159 0.000 0.989 100 I CA -0.589 60.795 61.300 0.140 0.000 1.188 100 I CB 1.432 39.482 38.000 0.083 0.000 1.342 100 I HN 0.476 nan 8.210 nan 0.000 0.457 101 F N 4.456 124.357 119.950 -0.082 0.000 2.613 101 F HA 0.671 5.192 4.527 -0.010 0.000 0.310 101 F C -1.143 174.568 175.800 -0.149 0.000 1.085 101 F CA -1.234 56.681 58.000 -0.143 0.000 0.945 101 F CB 0.855 39.814 39.000 -0.069 0.000 1.298 101 F HN -0.063 nan 8.300 nan 0.000 0.455 102 V N 3.218 123.095 119.914 -0.061 0.000 2.427 102 V HA 0.490 4.603 4.120 -0.011 0.000 0.268 102 V C 0.844 177.039 176.094 0.168 0.000 1.046 102 V CA 0.400 62.667 62.300 -0.054 0.000 0.970 102 V CB 0.121 31.859 31.823 -0.140 0.000 1.001 102 V HN 1.105 nan 8.190 nan 0.000 0.476 103 G N 3.074 111.909 108.800 0.059 0.000 2.624 103 G HA2 0.086 4.039 3.960 -0.011 0.000 0.217 103 G HA3 0.086 4.039 3.960 -0.011 0.000 0.217 103 G C 0.067 175.073 174.900 0.177 0.000 1.506 103 G CA -0.346 44.868 45.100 0.191 0.000 1.072 103 G HN 0.650 nan 8.290 nan 0.000 0.568 104 D N 0.017 120.503 120.400 0.143 0.000 2.540 104 D HA 0.200 4.833 4.640 -0.011 0.000 0.237 104 D C 0.222 176.542 176.300 0.033 0.000 1.181 104 D CA 0.083 54.128 54.000 0.076 0.000 1.119 104 D CB -0.211 40.609 40.800 0.034 0.000 1.119 104 D HN 0.071 nan 8.370 nan 0.000 0.498 105 V N 2.068 122.012 119.914 0.050 0.000 3.285 105 V HA 0.779 4.893 4.120 -0.011 0.000 0.302 105 V C 1.278 177.388 176.094 0.027 0.000 1.247 105 V CA -0.173 62.136 62.300 0.015 0.000 1.035 105 V CB 1.406 33.205 31.823 -0.040 0.000 1.223 105 V HN 0.459 nan 8.190 nan 0.000 0.475 106 G N 0.025 108.832 108.800 0.012 0.000 2.661 106 G HA2 0.157 4.111 3.960 -0.011 0.000 0.272 106 G HA3 0.157 4.111 3.960 -0.011 0.000 0.272 106 G C 0.325 175.283 174.900 0.097 0.000 1.296 106 G CA -0.247 44.870 45.100 0.029 0.000 0.998 106 G HN 0.518 nan 8.290 nan 0.000 0.553 107 M N 0.573 120.211 119.600 0.064 0.000 2.428 107 M HA 0.178 4.652 4.480 -0.011 0.000 0.239 107 M C 1.427 177.810 176.300 0.138 0.000 1.121 107 M CA -0.345 55.010 55.300 0.091 0.000 1.019 107 M CB -0.087 32.518 32.600 0.008 0.000 1.485 107 M HN 0.503 nan 8.290 nan 0.000 0.484 108 G N 0.035 108.882 108.800 0.079 0.000 2.483 108 G HA2 0.338 4.292 3.960 -0.011 0.000 0.248 108 G HA3 0.338 4.292 3.960 -0.011 0.000 0.248 108 G C 1.012 175.888 174.900 -0.040 0.000 1.248 108 G CA -0.554 44.549 45.100 0.006 0.000 0.838 108 G HN 0.099 nan 8.290 nan 0.000 0.566 109 V N 2.305 122.075 119.914 -0.240 0.000 2.332 109 V HA -0.159 3.954 4.120 -0.011 0.000 0.248 109 V C 1.174 177.224 176.094 -0.074 0.000 1.055 109 V CA 1.594 63.639 62.300 -0.425 0.000 1.038 109 V CB -0.779 30.815 31.823 -0.382 0.000 0.651 109 V HN 0.640 nan 8.190 nan 0.000 0.450 110 N N 0.605 119.265 118.700 -0.067 0.000 2.414 110 N HA 0.367 5.100 4.740 -0.011 0.000 0.256 110 N C -2.718 172.695 175.510 -0.162 0.000 1.029 110 N CA -1.119 51.884 53.050 -0.078 0.000 0.948 110 N CB 0.878 39.336 38.487 -0.049 0.000 1.102 110 N HN 0.249 nan 8.380 nan 0.000 0.496 111 P HA 0.077 nan 4.420 nan 0.000 0.267 111 P C -2.378 174.676 177.300 -0.411 0.000 1.200 111 P CA -0.775 61.943 63.100 -0.636 0.000 0.772 111 P CB 0.002 30.806 31.700 -1.492 0.000 0.855 112 P HA 0.104 nan 4.420 nan 0.000 0.271 112 P C -0.582 176.749 177.300 0.051 0.000 1.216 112 P CA -0.193 62.863 63.100 -0.073 0.000 0.776 112 P CB 0.506 32.185 31.700 -0.036 0.000 0.881 113 A N 2.144 125.014 122.820 0.084 0.000 2.561 113 A HA 0.380 4.693 4.320 -0.011 0.000 0.234 113 A C 1.514 179.188 177.584 0.150 0.000 1.055 113 A CA 0.804 52.926 52.037 0.141 0.000 0.756 113 A CB -1.312 17.734 19.000 0.077 0.000 0.986 113 A HN 0.962 nan 8.150 nan 0.000 0.505 114 G N 0.294 109.182 108.800 0.147 0.000 2.176 114 G HA2 -0.272 3.682 3.960 -0.011 0.000 0.253 114 G HA3 -0.272 3.682 3.960 -0.011 0.000 0.253 114 G C 0.166 175.114 174.900 0.079 0.000 0.979 114 G CA 0.810 45.954 45.100 0.073 0.000 0.641 114 G HN 2.080 nan 8.290 nan 0.000 0.530 115 Y N 1.415 121.704 120.300 -0.019 0.000 2.281 115 Y HA 0.666 5.209 4.550 -0.011 0.000 0.337 115 Y C 0.529 176.409 175.900 -0.034 0.000 1.304 115 Y CA -0.366 57.714 58.100 -0.034 0.000 1.465 115 Y CB 0.910 39.341 38.460 -0.049 0.000 1.350 115 Y HN 0.595 nan 8.280 nan 0.000 0.575 116 S N -0.165 115.416 115.700 -0.198 0.000 2.595 116 S HA 0.591 5.054 4.470 -0.011 0.000 0.281 116 S C -0.661 173.821 174.600 -0.197 0.000 1.117 116 S CA -0.623 57.395 58.200 -0.303 0.000 0.873 116 S CB 1.290 64.392 63.200 -0.162 0.000 1.108 116 S HN 1.025 nan 8.310 nan 0.000 0.477 117 T N -0.933 113.484 114.554 -0.228 0.000 2.902 117 T HA 0.544 4.887 4.350 -0.011 0.000 0.280 117 T C -0.931 173.610 174.700 -0.265 0.000 0.992 117 T CA -0.717 61.245 62.100 -0.230 0.000 1.015 117 T CB 0.513 69.241 68.868 -0.232 0.000 1.044 117 T HN 0.569 nan 8.240 nan 0.000 0.520 118 D N 0.775 120.874 120.400 -0.503 0.000 2.168 118 D HA 0.519 5.153 4.640 -0.011 0.000 0.246 118 D C -0.536 175.515 176.300 -0.414 0.000 1.050 118 D CA -0.269 53.423 54.000 -0.513 0.000 0.857 118 D CB 2.129 42.403 40.800 -0.877 0.000 1.169 118 D HN 0.371 nan 8.370 nan 0.000 0.453 119 V N 2.993 122.890 119.914 -0.029 0.000 2.628 119 V HA 0.489 4.602 4.120 -0.011 0.000 0.306 119 V C -0.071 176.199 176.094 0.295 0.000 1.045 119 V CA -0.770 61.640 62.300 0.185 0.000 0.905 119 V CB 2.398 34.435 31.823 0.356 0.000 0.997 119 V HN 0.422 nan 8.190 nan 0.000 0.436 120 I N 4.609 125.351 120.570 0.286 0.000 2.619 120 I HA 0.550 4.714 4.170 -0.011 0.000 0.292 120 I C -0.864 175.397 176.117 0.240 0.000 1.100 120 I CA -0.468 60.947 61.300 0.192 0.000 1.043 120 I CB 2.294 40.262 38.000 -0.054 0.000 1.239 120 I HN 0.523 nan 8.210 nan 0.000 0.420 121 I N 5.156 125.901 120.570 0.291 0.000 2.497 121 I HA 0.521 4.684 4.170 -0.011 0.000 0.284 121 I C -0.203 176.014 176.117 0.168 0.000 1.060 121 I CA -0.502 60.906 61.300 0.180 0.000 1.071 121 I CB 1.983 40.041 38.000 0.097 0.000 1.216 121 I HN 0.583 nan 8.210 nan 0.000 0.442 122 A N 4.985 127.879 122.820 0.123 0.000 2.342 122 A HA 0.962 5.275 4.320 -0.011 0.000 0.323 122 A C -0.622 177.107 177.584 0.241 0.000 1.125 122 A CA -0.490 51.662 52.037 0.193 0.000 0.785 122 A CB 1.575 20.654 19.000 0.131 0.000 1.221 122 A HN 0.775 nan 8.150 nan 0.000 0.463 123 A N 1.460 124.466 122.820 0.310 0.000 2.386 123 A HA 0.973 5.286 4.320 -0.011 0.000 0.311 123 A C -0.812 176.986 177.584 0.357 0.000 1.068 123 A CA -0.519 51.617 52.037 0.166 0.000 0.743 123 A CB 0.659 19.704 19.000 0.074 0.000 1.258 123 A HN 1.946 nan 8.150 nan 0.000 0.429 124 F N -0.966 119.059 119.950 0.125 0.000 2.744 124 F HA 0.699 5.219 4.527 -0.012 0.000 0.311 124 F C -3.474 172.382 175.800 0.094 0.000 1.144 124 F CA -2.391 55.655 58.000 0.078 0.000 0.938 124 F CB 0.751 39.774 39.000 0.039 0.000 1.292 124 F HN 0.268 nan 8.300 nan 0.000 0.444 125 P HA 0.158 nan 4.420 nan 0.000 0.271 125 P C -1.536 175.977 177.300 0.355 0.000 1.216 125 P CA 0.551 63.761 63.100 0.184 0.000 0.771 125 P CB 0.400 32.184 31.700 0.140 0.000 0.864 126 W N 3.173 124.495 121.300 0.037 0.000 3.326 126 W HA 0.505 5.158 4.660 -0.011 0.000 0.333 126 W C -0.028 176.499 176.519 0.014 0.000 1.108 126 W CA -0.476 56.900 57.345 0.052 0.000 1.245 126 W CB 1.431 30.873 29.460 -0.031 0.000 1.331 126 W HN 0.465 nan 8.180 nan 0.000 0.464 127 G N 1.970 110.814 108.800 0.073 0.000 2.489 127 G HA2 0.476 4.430 3.960 -0.011 0.000 0.271 127 G HA3 0.476 4.430 3.960 -0.011 0.000 0.271 127 G C -0.396 174.378 174.900 -0.210 0.000 1.427 127 G CA -0.200 44.864 45.100 -0.061 0.000 1.057 127 G HN 0.835 nan 8.290 nan 0.000 0.532 128 A N -1.397 121.343 122.820 -0.134 0.000 2.492 128 A HA 0.318 4.631 4.320 -0.011 0.000 0.254 128 A C 0.808 178.273 177.584 -0.198 0.000 1.091 128 A CA -0.204 51.766 52.037 -0.113 0.000 0.768 128 A CB -0.011 18.964 19.000 -0.042 0.000 1.028 128 A HN 0.718 nan 8.150 nan 0.000 0.498 129 Y N 2.825 122.910 120.300 -0.359 0.000 2.128 129 Y HA -0.167 4.378 4.550 -0.007 0.000 0.284 129 Y C 1.478 177.262 175.900 -0.194 0.000 1.154 129 Y CA 2.314 60.170 58.100 -0.408 0.000 1.149 129 Y CB -0.020 38.229 38.460 -0.353 0.000 0.976 129 Y HN 0.575 nan 8.280 nan 0.000 0.505 130 L N -0.184 120.966 121.223 -0.121 0.000 2.611 130 L HA 0.314 4.648 4.340 -0.011 0.000 0.229 130 L C 0.556 177.368 176.870 -0.096 0.000 1.137 130 L CA 0.321 55.083 54.840 -0.130 0.000 0.901 130 L CB -0.536 41.527 42.059 0.007 0.000 1.098 130 L HN 0.374 nan 8.230 nan 0.000 0.456 131 G N -1.593 107.147 108.800 -0.100 0.000 2.402 131 G HA2 0.115 4.068 3.960 -0.011 0.000 0.666 131 G HA3 0.115 4.068 3.960 -0.011 0.000 0.666 131 G C 0.275 175.149 174.900 -0.043 0.000 1.402 131 G CA -0.427 44.633 45.100 -0.068 0.000 0.920 131 G HN -0.067 nan 8.290 nan 0.000 0.651 132 A N 0.146 122.943 122.820 -0.038 0.000 1.883 132 A HA 0.078 4.392 4.320 -0.011 0.000 0.217 132 A C 1.805 179.377 177.584 -0.021 0.000 1.186 132 A CA 2.313 54.333 52.037 -0.029 0.000 0.624 132 A CB -0.219 18.766 19.000 -0.025 0.000 0.822 132 A HN 0.640 nan 8.150 nan 0.000 0.444 133 E N -0.361 119.829 120.200 -0.015 0.000 2.479 133 E HA 0.245 4.589 4.350 -0.011 0.000 0.193 133 E C 1.900 178.502 176.600 0.004 0.000 1.049 133 E CA 0.610 57.005 56.400 -0.008 0.000 0.870 133 E CB -0.134 29.562 29.700 -0.006 0.000 0.944 133 E HN 0.572 nan 8.360 nan 0.000 0.492 134 A N 0.922 123.746 122.820 0.007 0.000 1.902 134 A HA -0.145 4.169 4.320 -0.011 0.000 0.217 134 A C 2.214 179.823 177.584 0.042 0.000 1.181 134 A CA 0.940 52.992 52.037 0.026 0.000 0.623 134 A CB -0.520 18.494 19.000 0.024 0.000 0.818 134 A HN 0.229 nan 8.150 nan 0.000 0.443 135 L N -1.109 120.137 121.223 0.040 0.000 2.131 135 L HA -0.187 4.147 4.340 -0.011 0.000 0.210 135 L C 2.483 179.376 176.870 0.039 0.000 1.092 135 L CA 1.621 56.495 54.840 0.057 0.000 0.759 135 L CB -0.374 41.719 42.059 0.056 0.000 0.903 135 L HN 0.442 nan 8.230 nan 0.000 0.435 136 E N -0.809 119.402 120.200 0.018 0.000 2.079 136 E HA -0.098 4.245 4.350 -0.011 0.000 0.191 136 E C 2.210 178.822 176.600 0.021 0.000 0.961 136 E CA 0.493 56.901 56.400 0.012 0.000 0.823 136 E CB 0.075 29.774 29.700 -0.002 0.000 0.789 136 E HN 0.421 nan 8.360 nan 0.000 0.459 137 Q N -0.061 119.752 119.800 0.022 0.000 2.269 137 Q HA 0.145 4.478 4.340 -0.011 0.000 0.201 137 Q C 0.564 176.588 176.000 0.041 0.000 0.946 137 Q CA 0.554 56.373 55.803 0.027 0.000 0.877 137 Q CB 0.715 29.465 28.738 0.020 0.000 0.963 137 Q HN 0.233 nan 8.270 nan 0.000 0.472 138 G N 1.388 110.218 108.800 0.049 0.000 2.712 138 G HA2 -0.166 3.787 3.960 -0.011 0.000 0.683 138 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.683 138 G C -0.606 174.335 174.900 0.068 0.000 1.320 138 G CA -0.307 44.834 45.100 0.069 0.000 0.847 138 G HN 0.326 nan 8.290 nan 0.000 0.553 139 I N -3.289 117.334 120.570 0.087 0.000 3.206 139 I HA 0.837 5.000 4.170 -0.011 0.000 0.313 139 I C -1.097 175.089 176.117 0.115 0.000 1.103 139 I CA -1.324 60.029 61.300 0.090 0.000 0.985 139 I CB 2.448 40.503 38.000 0.092 0.000 1.240 139 I HN 0.340 nan 8.210 nan 0.000 0.464 140 D N 2.861 123.342 120.400 0.136 0.000 2.349 140 D HA 0.610 5.244 4.640 -0.011 0.000 0.232 140 D C -0.453 176.026 176.300 0.299 0.000 1.071 140 D CA -0.004 54.119 54.000 0.204 0.000 0.832 140 D CB 1.970 42.871 40.800 0.170 0.000 1.086 140 D HN 0.813 nan 8.370 nan 0.000 0.504 141 A N 2.521 125.484 122.820 0.239 0.000 2.299 141 A HA 0.811 5.125 4.320 -0.011 0.000 0.332 141 A C -0.459 177.085 177.584 -0.068 0.000 1.131 141 A CA -0.733 51.382 52.037 0.131 0.000 0.844 141 A CB 1.687 20.736 19.000 0.081 0.000 1.251 141 A HN 0.585 nan 8.150 nan 0.000 0.486 142 M N 1.565 120.995 119.600 -0.282 0.000 2.386 142 M HA 0.465 4.938 4.480 -0.011 0.000 0.293 142 M C -1.752 174.410 176.300 -0.229 0.000 1.120 142 M CA -0.624 54.356 55.300 -0.533 0.000 0.909 142 M CB 1.842 33.759 32.600 -1.138 0.000 1.661 142 M HN 0.396 nan 8.290 nan 0.000 0.452 143 V N 3.459 123.280 119.914 -0.155 0.000 2.439 143 V HA 0.140 4.254 4.120 -0.011 0.000 0.271 143 V C 0.538 176.586 176.094 -0.076 0.000 1.040 143 V CA 0.052 62.304 62.300 -0.081 0.000 1.002 143 V CB 0.938 32.731 31.823 -0.050 0.000 1.000 143 V HN 0.931 nan 8.190 nan 0.000 0.477 144 S N 3.700 119.386 115.700 -0.024 0.000 2.593 144 S HA 0.102 4.565 4.470 -0.011 0.000 0.269 144 S C 1.435 176.037 174.600 0.004 0.000 1.334 144 S CA 0.033 58.250 58.200 0.030 0.000 1.015 144 S CB 1.024 64.297 63.200 0.123 0.000 0.912 144 S HN 1.043 nan 8.310 nan 0.000 0.541 145 S N 2.168 117.852 115.700 -0.027 0.000 2.558 145 S HA 0.153 4.617 4.470 -0.011 0.000 0.217 145 S C -0.188 174.255 174.600 -0.262 0.000 0.975 145 S CA -0.543 57.551 58.200 -0.175 0.000 0.912 145 S CB -0.247 62.789 63.200 -0.274 0.000 0.776 145 S HN 0.661 nan 8.310 nan 0.000 0.526 146 W N 2.432 123.727 121.300 -0.008 0.000 2.433 146 W HA 0.545 5.196 4.660 -0.015 0.000 0.315 146 W C -0.128 176.384 176.519 -0.011 0.000 1.087 146 W CA -0.988 56.354 57.345 -0.004 0.000 1.205 146 W CB 0.686 30.150 29.460 0.007 0.000 1.288 146 W HN 0.096 nan 8.180 nan 0.000 0.504 147 N N 1.767 120.605 118.700 0.231 0.000 2.489 147 N HA 0.495 5.228 4.740 -0.011 0.000 0.284 147 N C -0.312 175.271 175.510 0.122 0.000 1.158 147 N CA -1.027 52.098 53.050 0.124 0.000 0.965 147 N CB 1.096 39.621 38.487 0.064 0.000 1.195 147 N HN 0.223 nan 8.380 nan 0.000 0.506 148 R N 0.693 121.236 120.500 0.071 0.000 2.531 148 R HA 0.418 4.751 4.340 -0.011 0.000 0.273 148 R C -0.078 176.251 176.300 0.047 0.000 1.070 148 R CA -0.664 55.465 56.100 0.048 0.000 1.112 148 R CB 0.658 30.974 30.300 0.027 0.000 1.049 148 R HN 0.633 nan 8.270 nan 0.000 0.508 149 A N 1.715 124.559 122.820 0.039 0.000 2.603 149 A HA 0.156 4.470 4.320 -0.011 0.000 0.235 149 A C 0.284 177.893 177.584 0.040 0.000 1.035 149 A CA 0.443 52.506 52.037 0.043 0.000 0.755 149 A CB -0.092 18.932 19.000 0.040 0.000 0.954 149 A HN 0.787 nan 8.150 nan 0.000 0.511 150 A N 4.437 127.281 122.820 0.040 0.000 2.425 150 A HA 0.505 4.818 4.320 -0.011 0.000 0.242 150 A C -0.762 176.842 177.584 0.033 0.000 1.077 150 A CA -0.752 51.306 52.037 0.035 0.000 0.781 150 A CB -0.424 18.595 19.000 0.031 0.000 1.020 150 A HN 0.669 nan 8.150 nan 0.000 0.494 151 P HA -0.186 nan 4.420 nan 0.000 0.219 151 P C 0.663 177.974 177.300 0.018 0.000 1.161 151 P CA 2.070 65.186 63.100 0.027 0.000 0.909 151 P CB 0.117 31.834 31.700 0.028 0.000 0.793 152 N N -2.210 116.499 118.700 0.016 0.000 2.635 152 N HA 0.057 4.791 4.740 -0.011 0.000 0.307 152 N C 0.499 176.016 175.510 0.011 0.000 1.433 152 N CA 0.075 53.130 53.050 0.007 0.000 0.973 152 N CB -0.229 38.260 38.487 0.004 0.000 1.304 152 N HN 0.074 nan 8.380 nan 0.000 0.507 153 T N -2.874 111.692 114.554 0.021 0.000 3.397 153 T HA 0.386 4.730 4.350 -0.011 0.000 0.233 153 T C 0.461 175.188 174.700 0.046 0.000 0.969 153 T CA 0.077 62.197 62.100 0.033 0.000 1.316 153 T CB 0.221 69.114 68.868 0.042 0.000 1.175 153 T HN -0.003 nan 8.240 nan 0.000 0.381 154 I N 4.144 124.750 120.570 0.060 0.000 2.437 154 I HA 0.365 4.528 4.170 -0.011 0.000 0.279 154 I C -2.542 173.620 176.117 0.076 0.000 1.028 154 I CA -2.646 58.715 61.300 0.101 0.000 1.142 154 I CB 2.003 40.078 38.000 0.124 0.000 1.266 154 I HN 0.213 nan 8.210 nan 0.000 0.461 155 P HA -0.068 nan 4.420 nan 0.000 0.253 155 P C 0.913 178.235 177.300 0.036 0.000 1.159 155 P CA 0.313 63.411 63.100 -0.003 0.000 0.779 155 P CB 0.328 31.966 31.700 -0.103 0.000 0.745 156 T N 0.075 114.641 114.554 0.020 0.000 3.085 156 T HA 0.056 4.400 4.350 -0.011 0.000 0.263 156 T C 1.624 176.312 174.700 -0.019 0.000 1.127 156 T CA 0.695 62.804 62.100 0.015 0.000 1.103 156 T CB -0.180 68.697 68.868 0.015 0.000 0.921 156 T HN 0.340 nan 8.240 nan 0.000 0.510 157 A N 1.066 123.860 122.820 -0.044 0.000 2.119 157 A HA 0.683 4.997 4.320 -0.011 0.000 0.216 157 A C 1.474 179.012 177.584 -0.077 0.000 1.152 157 A CA 0.332 52.305 52.037 -0.106 0.000 0.708 157 A CB -0.522 18.402 19.000 -0.127 0.000 0.805 157 A HN 0.721 nan 8.150 nan 0.000 0.460 158 A N 0.015 122.830 122.820 -0.008 0.000 2.290 158 A HA 0.543 4.856 4.320 -0.011 0.000 0.310 158 A C 0.201 177.817 177.584 0.054 0.000 1.202 158 A CA -0.510 51.557 52.037 0.049 0.000 0.837 158 A CB 0.247 19.347 19.000 0.168 0.000 1.139 158 A HN 0.240 nan 8.150 nan 0.000 0.509 159 K N 2.272 122.661 120.400 -0.017 0.000 2.222 159 K HA 0.473 4.787 4.320 -0.011 0.000 0.243 159 K C -0.093 176.423 176.600 -0.140 0.000 1.160 159 K CA -0.029 56.173 56.287 -0.141 0.000 1.090 159 K CB -0.049 32.257 32.500 -0.324 0.000 1.694 159 K HN 0.782 nan 8.250 nan 0.000 0.361 160 A N 1.453 124.329 122.820 0.094 0.000 2.320 160 A HA 0.526 4.840 4.320 -0.011 0.000 0.334 160 A C 1.175 178.978 177.584 0.366 0.000 1.147 160 A CA -0.413 51.737 52.037 0.189 0.000 0.820 160 A CB 1.181 20.243 19.000 0.104 0.000 1.218 160 A HN 0.697 nan 8.150 nan 0.000 0.482 161 G N 1.177 110.204 108.800 0.378 0.000 2.491 161 G HA2 -0.073 3.881 3.960 -0.011 0.000 0.218 161 G HA3 -0.073 3.881 3.960 -0.011 0.000 0.218 161 G C 1.437 176.509 174.900 0.287 0.000 1.180 161 G CA 1.438 46.745 45.100 0.346 0.000 0.774 161 G HN 1.332 nan 8.290 nan 0.000 0.562 162 G N 0.921 109.835 108.800 0.190 0.000 2.485 162 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.221 162 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.221 162 G C 1.706 176.708 174.900 0.171 0.000 1.115 162 G CA 1.225 46.417 45.100 0.152 0.000 0.751 162 G HN 0.420 nan 8.290 nan 0.000 0.567 163 N N 0.165 118.997 118.700 0.222 0.000 2.149 163 N HA -0.117 4.616 4.740 -0.011 0.000 0.188 163 N C 1.526 177.074 175.510 0.062 0.000 1.019 163 N CA 0.779 53.917 53.050 0.147 0.000 0.857 163 N CB -0.523 38.060 38.487 0.160 0.000 0.997 163 N HN 0.442 nan 8.380 nan 0.000 0.426 164 Y N 1.010 121.380 120.300 0.117 0.000 2.716 164 Y HA 0.049 4.592 4.550 -0.012 0.000 0.302 164 Y C 1.924 177.843 175.900 0.032 0.000 1.160 164 Y CA 0.229 58.385 58.100 0.093 0.000 1.362 164 Y CB -0.398 38.137 38.460 0.124 0.000 0.988 164 Y HN 0.086 nan 8.280 nan 0.000 0.546 165 L N -1.738 119.529 121.223 0.072 0.000 2.141 165 L HA -0.219 4.115 4.340 -0.011 0.000 0.209 165 L C 2.629 179.442 176.870 -0.094 0.000 1.094 165 L CA 1.452 56.286 54.840 -0.011 0.000 0.763 165 L CB -0.528 41.516 42.059 -0.025 0.000 0.908 165 L HN 0.181 nan 8.230 nan 0.000 0.437 166 S N -0.654 114.987 115.700 -0.098 0.000 2.355 166 S HA -0.165 4.299 4.470 -0.011 0.000 0.222 166 S C 2.196 176.717 174.600 -0.132 0.000 1.031 166 S CA 1.737 59.857 58.200 -0.133 0.000 0.993 166 S CB -0.047 63.099 63.200 -0.090 0.000 0.859 166 S HN 0.382 nan 8.310 nan 0.000 0.453 167 S N 1.773 117.380 115.700 -0.155 0.000 2.399 167 S HA 0.011 4.474 4.470 -0.011 0.000 0.231 167 S C 1.748 176.353 174.600 0.008 0.000 1.022 167 S CA 0.988 59.127 58.200 -0.103 0.000 0.983 167 S CB -0.506 62.549 63.200 -0.241 0.000 0.803 167 S HN 0.507 nan 8.310 nan 0.000 0.480 168 L N 1.431 122.661 121.223 0.012 0.000 2.017 168 L HA -0.065 4.269 4.340 -0.011 0.000 0.208 168 L C 2.014 178.851 176.870 -0.056 0.000 1.073 168 L CA 1.681 56.532 54.840 0.018 0.000 0.745 168 L CB -0.698 41.365 42.059 0.008 0.000 0.894 168 L HN 0.353 nan 8.230 nan 0.000 0.432 169 L N -0.940 120.174 121.223 -0.182 0.000 2.017 169 L HA -0.229 4.104 4.340 -0.011 0.000 0.208 169 L C 2.573 179.359 176.870 -0.140 0.000 1.073 169 L CA 1.004 55.636 54.840 -0.345 0.000 0.745 169 L CB -0.588 40.954 42.059 -0.862 0.000 0.894 169 L HN 0.107 nan 8.230 nan 0.000 0.432 170 V N 0.031 119.915 119.914 -0.049 0.000 2.295 170 V HA -0.205 3.908 4.120 -0.011 0.000 0.246 170 V C 2.585 178.739 176.094 0.098 0.000 1.049 170 V CA 2.083 64.435 62.300 0.086 0.000 1.024 170 V CB -1.250 30.614 31.823 0.069 0.000 0.648 170 V HN 0.568 nan 8.190 nan 0.000 0.447 171 G N 0.124 108.973 108.800 0.081 0.000 2.402 171 G HA2 -0.252 3.702 3.960 -0.011 0.000 0.216 171 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.216 171 G C 1.881 176.842 174.900 0.102 0.000 1.162 171 G CA 1.288 46.451 45.100 0.104 0.000 0.777 171 G HN 0.631 nan 8.290 nan 0.000 0.539 172 S N 0.401 116.149 115.700 0.080 0.000 2.399 172 S HA -0.108 4.355 4.470 -0.011 0.000 0.231 172 S C 2.039 176.705 174.600 0.109 0.000 1.022 172 S CA 1.699 59.943 58.200 0.074 0.000 0.983 172 S CB -0.274 62.951 63.200 0.042 0.000 0.803 172 S HN 0.579 nan 8.310 nan 0.000 0.480 173 E N 1.658 121.953 120.200 0.160 0.000 2.077 173 E HA -0.094 4.250 4.350 -0.011 0.000 0.193 173 E C 2.148 178.943 176.600 0.325 0.000 0.989 173 E CA 0.975 57.529 56.400 0.257 0.000 0.800 173 E CB -0.479 29.416 29.700 0.324 0.000 0.746 173 E HN 0.676 nan 8.360 nan 0.000 0.452 174 A N 1.316 124.275 122.820 0.231 0.000 1.873 174 A HA -0.149 4.164 4.320 -0.011 0.000 0.215 174 A C 2.158 179.933 177.584 0.319 0.000 1.186 174 A CA 1.420 53.605 52.037 0.246 0.000 0.616 174 A CB -0.422 18.662 19.000 0.140 0.000 0.823 174 A HN 0.184 nan 8.150 nan 0.000 0.442 175 R N -1.040 119.575 120.500 0.192 0.000 2.148 175 R HA -0.016 4.317 4.340 -0.011 0.000 0.227 175 R C 2.345 178.695 176.300 0.084 0.000 1.103 175 R CA 1.168 57.345 56.100 0.128 0.000 0.983 175 R CB -0.239 30.103 30.300 0.070 0.000 0.874 175 R HN 0.442 nan 8.270 nan 0.000 0.451 176 R N 0.024 120.554 120.500 0.051 0.000 2.189 176 R HA -0.081 4.252 4.340 -0.011 0.000 0.218 176 R C 0.597 176.773 176.300 -0.207 0.000 1.074 176 R CA 1.152 57.191 56.100 -0.103 0.000 0.991 176 R CB 0.096 30.286 30.300 -0.184 0.000 0.883 176 R HN 0.385 nan 8.270 nan 0.000 0.457 177 H N -2.132 117.034 119.070 0.160 0.000 2.505 177 H HA 0.248 4.794 4.556 -0.018 0.000 0.289 177 H C 0.816 176.172 175.328 0.048 0.000 1.052 177 H CA 0.485 56.637 56.048 0.172 0.000 1.156 177 H CB 1.309 31.265 29.762 0.323 0.000 1.507 177 H HN 0.396 nan 8.280 nan 0.000 0.548 178 G N -0.397 108.447 108.800 0.074 0.000 2.175 178 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.244 178 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.244 178 G C -0.337 174.466 174.900 -0.161 0.000 0.982 178 G CA -0.281 44.765 45.100 -0.090 0.000 0.641 178 G HN 0.328 nan 8.290 nan 0.000 0.527 179 Y N -0.251 120.097 120.300 0.079 0.000 2.374 179 Y HA 0.578 5.134 4.550 0.010 0.000 0.322 179 Y C 1.653 177.582 175.900 0.049 0.000 1.275 179 Y CA -0.346 57.794 58.100 0.067 0.000 1.307 179 Y CB 0.885 39.395 38.460 0.084 0.000 1.282 179 Y HN 0.015 nan 8.280 nan 0.000 0.509 180 Q N 0.255 120.179 119.800 0.207 0.000 2.269 180 Q HA 0.053 4.387 4.340 -0.011 0.000 0.201 180 Q C -0.252 175.811 176.000 0.104 0.000 0.946 180 Q CA 0.769 56.637 55.803 0.108 0.000 0.877 180 Q CB 0.466 29.248 28.738 0.074 0.000 0.963 180 Q HN 0.563 nan 8.270 nan 0.000 0.472 181 E N -1.830 118.455 120.200 0.143 0.000 2.407 181 E HA 0.572 4.916 4.350 -0.011 0.000 0.279 181 E C -1.367 175.291 176.600 0.096 0.000 1.012 181 E CA -0.457 56.015 56.400 0.119 0.000 0.800 181 E CB 1.342 31.115 29.700 0.122 0.000 1.276 181 E HN 0.053 nan 8.360 nan 0.000 0.452 182 G N 1.974 110.824 108.800 0.083 0.000 2.416 182 G HA2 0.656 4.610 3.960 -0.011 0.000 0.329 182 G HA3 0.656 4.610 3.960 -0.011 0.000 0.329 182 G C -0.724 174.200 174.900 0.041 0.000 1.173 182 G CA -0.615 44.510 45.100 0.042 0.000 0.929 182 G HN 0.435 nan 8.290 nan 0.000 0.475 183 I N 1.607 122.183 120.570 0.009 0.000 2.354 183 I HA 0.485 4.648 4.170 -0.011 0.000 0.292 183 I C 0.592 176.714 176.117 0.008 0.000 0.989 183 I CA -0.639 60.666 61.300 0.007 0.000 1.188 183 I CB 1.902 39.892 38.000 -0.016 0.000 1.342 183 I HN 0.525 nan 8.210 nan 0.000 0.457 184 A N 7.583 130.415 122.820 0.019 0.000 2.303 184 A HA 0.824 5.137 4.320 -0.011 0.000 0.317 184 A C -0.520 177.072 177.584 0.014 0.000 1.149 184 A CA -0.511 51.543 52.037 0.029 0.000 0.822 184 A CB 0.758 19.786 19.000 0.046 0.000 1.131 184 A HN 0.687 nan 8.150 nan 0.000 0.493 185 L N 1.483 122.714 121.223 0.013 0.000 2.352 185 L HA 0.390 4.723 4.340 -0.011 0.000 0.269 185 L C 0.208 177.087 176.870 0.015 0.000 1.034 185 L CA -1.102 53.741 54.840 0.004 0.000 0.806 185 L CB 1.303 43.348 42.059 -0.023 0.000 1.244 185 L HN 0.912 nan 8.230 nan 0.000 0.447 186 D N 0.425 120.838 120.400 0.021 0.000 2.447 186 D HA 0.055 4.688 4.640 -0.011 0.000 0.265 186 D C 1.069 177.364 176.300 -0.008 0.000 1.250 186 D CA -0.445 53.570 54.000 0.025 0.000 1.046 186 D CB 0.671 41.505 40.800 0.055 0.000 1.095 186 D HN 0.304 nan 8.370 nan 0.000 0.555 187 V N -2.058 117.855 119.914 -0.002 0.000 2.867 187 V HA -0.137 3.976 4.120 -0.011 0.000 0.260 187 V C 1.208 177.256 176.094 -0.075 0.000 1.099 187 V CA 1.253 63.539 62.300 -0.024 0.000 1.122 187 V CB -0.901 30.921 31.823 -0.002 0.000 0.708 187 V HN 0.421 nan 8.190 nan 0.000 0.490 188 N N 1.199 119.831 118.700 -0.112 0.000 2.422 188 N HA 0.164 4.897 4.740 -0.011 0.000 0.181 188 N C 1.599 176.818 175.510 -0.486 0.000 1.080 188 N CA 1.149 54.042 53.050 -0.261 0.000 0.893 188 N CB 0.815 39.168 38.487 -0.223 0.000 0.973 188 N HN 0.806 nan 8.380 nan 0.000 0.456 189 G N 0.213 108.809 108.800 -0.340 0.000 2.134 189 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.209 189 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.209 189 G C -0.378 174.347 174.900 -0.292 0.000 0.993 189 G CA -0.302 44.610 45.100 -0.313 0.000 0.669 189 G HN 0.362 nan 8.290 nan 0.000 0.519 190 Y N -0.502 119.774 120.300 -0.041 0.000 2.488 190 Y HA 0.665 5.208 4.550 -0.011 0.000 0.325 190 Y C 1.422 177.287 175.900 -0.059 0.000 1.204 190 Y CA -1.468 56.599 58.100 -0.055 0.000 1.229 190 Y CB 1.047 39.477 38.460 -0.050 0.000 1.274 190 Y HN 0.051 nan 8.280 nan 0.000 0.493 191 I N 1.180 121.813 120.570 0.104 0.000 2.618 191 I HA -0.098 4.066 4.170 -0.011 0.000 0.284 191 I C 0.889 177.013 176.117 0.012 0.000 1.146 191 I CA 0.638 61.946 61.300 0.012 0.000 1.425 191 I CB 1.063 39.035 38.000 -0.046 0.000 1.383 191 I HN 0.712 nan 8.210 nan 0.000 0.562 192 S N 5.013 120.716 115.700 0.005 0.000 2.583 192 S HA 0.177 4.641 4.470 -0.011 0.000 0.203 192 S C 0.123 174.712 174.600 -0.018 0.000 0.952 192 S CA 0.499 58.702 58.200 0.005 0.000 0.887 192 S CB 0.283 63.494 63.200 0.019 0.000 0.857 192 S HN 0.849 nan 8.310 nan 0.000 0.611 193 E N -1.567 118.626 120.200 -0.012 0.000 2.395 193 E HA 0.448 4.791 4.350 -0.011 0.000 0.273 193 E C -0.167 176.439 176.600 0.010 0.000 1.206 193 E CA -0.749 55.643 56.400 -0.013 0.000 0.899 193 E CB -0.127 29.569 29.700 -0.006 0.000 1.405 193 E HN 0.373 nan 8.360 nan 0.000 0.418 194 G N -0.495 108.324 108.800 0.032 0.000 2.653 194 G HA2 0.377 4.330 3.960 -0.011 0.000 0.265 194 G HA3 0.377 4.330 3.960 -0.011 0.000 0.265 194 G C 0.913 175.848 174.900 0.058 0.000 1.237 194 G CA -0.162 44.973 45.100 0.057 0.000 0.946 194 G HN 0.740 nan 8.290 nan 0.000 0.522 195 A N -0.843 122.025 122.820 0.080 0.000 1.978 195 A HA 0.203 4.517 4.320 -0.011 0.000 0.220 195 A C 1.877 179.499 177.584 0.064 0.000 1.170 195 A CA 2.185 54.262 52.037 0.067 0.000 0.636 195 A CB -0.261 18.804 19.000 0.108 0.000 0.810 195 A HN 1.657 nan 8.150 nan 0.000 0.448 196 G N -0.637 108.243 108.800 0.132 0.000 4.908 196 G HA2 0.448 4.401 3.960 -0.011 0.000 0.267 196 G HA3 0.448 4.401 3.960 -0.011 0.000 0.267 196 G C -0.525 174.456 174.900 0.134 0.000 0.958 196 G CA 0.333 45.530 45.100 0.161 0.000 0.743 196 G HN 0.476 nan 8.290 nan 0.000 0.410 197 E N 0.337 120.607 120.200 0.117 0.000 2.363 197 E HA 0.231 4.574 4.350 -0.011 0.000 0.281 197 E C -1.395 175.264 176.600 0.097 0.000 0.953 197 E CA -0.921 55.551 56.400 0.119 0.000 0.778 197 E CB 0.699 30.487 29.700 0.147 0.000 1.220 197 E HN -0.067 nan 8.360 nan 0.000 0.431 198 N N 1.338 120.099 118.700 0.103 0.000 2.415 198 N HA 0.181 4.915 4.740 -0.011 0.000 0.248 198 N C -0.467 175.067 175.510 0.039 0.000 1.271 198 N CA -0.196 52.881 53.050 0.044 0.000 0.913 198 N CB 0.774 39.285 38.487 0.041 0.000 1.129 198 N HN 0.423 nan 8.380 nan 0.000 0.444 199 L N 2.128 123.279 121.223 -0.121 0.000 2.362 199 L HA 0.523 4.856 4.340 -0.011 0.000 0.275 199 L C -1.391 175.257 176.870 -0.370 0.000 0.998 199 L CA -0.378 54.385 54.840 -0.129 0.000 0.820 199 L CB 0.684 42.686 42.059 -0.096 0.000 1.270 199 L HN 0.407 nan 8.230 nan 0.000 0.415 200 F N 2.346 122.059 119.950 -0.396 0.000 2.563 200 F HA 0.539 5.058 4.527 -0.012 0.000 0.316 200 F C 0.124 175.678 175.800 -0.410 0.000 1.076 200 F CA -0.570 57.114 58.000 -0.528 0.000 0.921 200 F CB 2.146 40.450 39.000 -1.161 0.000 1.209 200 F HN 0.390 nan 8.300 nan 0.000 0.462 201 E N 1.081 121.289 120.200 0.014 0.000 2.317 201 E HA 0.669 5.012 4.350 -0.011 0.000 0.270 201 E C -1.616 175.124 176.600 0.234 0.000 0.885 201 E CA -1.006 55.442 56.400 0.081 0.000 0.760 201 E CB 3.204 32.926 29.700 0.036 0.000 1.227 201 E HN 0.233 nan 8.360 nan 0.000 0.434 202 V N 2.405 122.452 119.914 0.221 0.000 2.487 202 V HA 0.453 4.566 4.120 -0.011 0.000 0.298 202 V C -0.675 175.562 176.094 0.239 0.000 1.028 202 V CA -0.703 61.753 62.300 0.261 0.000 0.860 202 V CB 1.655 33.609 31.823 0.220 0.000 0.991 202 V HN 0.513 nan 8.190 nan 0.000 0.427 203 K N 3.281 123.874 120.400 0.323 0.000 2.601 203 K HA 0.474 4.787 4.320 -0.011 0.000 0.249 203 K C -0.551 176.191 176.600 0.236 0.000 0.966 203 K CA -0.248 56.184 56.287 0.241 0.000 0.827 203 K CB 0.881 33.481 32.500 0.166 0.000 1.178 203 K HN 0.587 nan 8.250 nan 0.000 0.437 204 D N 3.895 124.380 120.400 0.142 0.000 2.723 204 D HA -0.182 4.452 4.640 -0.011 0.000 0.236 204 D C 0.605 176.962 176.300 0.094 0.000 1.138 204 D CA 1.932 55.997 54.000 0.108 0.000 0.676 204 D CB -1.194 39.669 40.800 0.104 0.000 1.069 204 D HN 1.103 nan 8.370 nan 0.000 0.430 205 G N -2.130 106.726 108.800 0.093 0.000 2.184 205 G HA2 -0.310 3.643 3.960 -0.011 0.000 0.264 205 G HA3 -0.310 3.643 3.960 -0.011 0.000 0.264 205 G C 0.364 175.290 174.900 0.042 0.000 0.975 205 G CA 0.422 45.562 45.100 0.066 0.000 0.642 205 G HN 0.637 nan 8.290 nan 0.000 0.536 206 V N 1.395 121.336 119.914 0.046 0.000 2.483 206 V HA 0.607 4.721 4.120 -0.011 0.000 0.295 206 V C 0.809 176.804 176.094 -0.164 0.000 1.035 206 V CA -0.885 61.346 62.300 -0.115 0.000 0.896 206 V CB 1.994 33.671 31.823 -0.244 0.000 0.986 206 V HN 0.284 nan 8.190 nan 0.000 0.447 207 L N 4.510 125.598 121.223 -0.225 0.000 2.292 207 L HA 0.551 4.884 4.340 -0.011 0.000 0.284 207 L C -1.156 175.528 176.870 -0.311 0.000 1.065 207 L CA -0.054 54.736 54.840 -0.083 0.000 0.806 207 L CB 0.984 43.072 42.059 0.048 0.000 1.175 207 L HN 0.530 nan 8.230 nan 0.000 0.431 208 F N 1.063 121.046 119.950 0.055 0.000 2.551 208 F HA 0.567 5.087 4.527 -0.011 0.000 0.316 208 F C -0.001 175.715 175.800 -0.140 0.000 1.089 208 F CA -0.474 57.505 58.000 -0.036 0.000 0.915 208 F CB 2.481 41.446 39.000 -0.059 0.000 1.186 208 F HN 0.285 nan 8.300 nan 0.000 0.456 209 T N 1.600 116.120 114.554 -0.056 0.000 2.982 209 T HA 0.421 4.765 4.350 -0.011 0.000 0.321 209 T C -3.093 171.472 174.700 -0.224 0.000 1.229 209 T CA -1.838 60.059 62.100 -0.337 0.000 1.044 209 T CB 2.237 70.709 68.868 -0.661 0.000 1.184 209 T HN 0.052 nan 8.240 nan 0.000 0.477 210 P HA 0.313 nan 4.420 nan 0.000 0.275 210 P C -2.327 174.866 177.300 -0.179 0.000 1.228 210 P CA -1.264 61.739 63.100 -0.162 0.000 0.786 210 P CB -0.038 31.589 31.700 -0.121 0.000 0.927 211 P HA 0.121 nan 4.420 nan 0.000 0.277 211 P C 0.366 177.589 177.300 -0.127 0.000 1.271 211 P CA -0.199 62.727 63.100 -0.290 0.000 0.795 211 P CB 0.510 32.059 31.700 -0.253 0.000 1.101 212 F N -0.375 119.542 119.950 -0.054 0.000 2.269 212 F HA -0.115 4.405 4.527 -0.012 0.000 0.301 212 F C 2.354 178.136 175.800 -0.030 0.000 1.082 212 F CA 1.736 59.710 58.000 -0.042 0.000 1.360 212 F CB -2.453 36.527 39.000 -0.034 0.000 1.041 212 F HN 0.281 nan 8.300 nan 0.000 0.512 213 T N -4.189 110.428 114.554 0.104 0.000 3.163 213 T HA -0.047 4.296 4.350 -0.011 0.000 0.260 213 T C 1.435 176.165 174.700 0.050 0.000 1.156 213 T CA 0.887 63.024 62.100 0.062 0.000 1.072 213 T CB -0.489 68.391 68.868 0.019 0.000 0.937 213 T HN 0.091 nan 8.240 nan 0.000 0.528 214 S N 1.206 116.933 115.700 0.045 0.000 2.618 214 S HA 0.349 4.813 4.470 -0.011 0.000 0.242 214 S C 0.653 175.286 174.600 0.054 0.000 0.972 214 S CA -0.189 58.040 58.200 0.048 0.000 1.004 214 S CB -0.434 62.776 63.200 0.016 0.000 0.778 214 S HN 0.570 nan 8.310 nan 0.000 0.459 215 S N 0.581 116.318 115.700 0.062 0.000 3.635 215 S HA -0.191 4.273 4.470 -0.011 0.000 0.328 215 S C 0.211 174.836 174.600 0.043 0.000 1.135 215 S CA 0.509 58.739 58.200 0.050 0.000 0.942 215 S CB -1.643 61.581 63.200 0.040 0.000 0.930 215 S HN 0.820 nan 8.310 nan 0.000 0.512 216 A N 0.500 123.361 122.820 0.068 0.000 2.292 216 A HA 0.750 5.063 4.320 -0.011 0.000 0.319 216 A C 0.017 177.637 177.584 0.060 0.000 1.206 216 A CA -0.555 51.520 52.037 0.063 0.000 0.835 216 A CB 0.686 19.729 19.000 0.071 0.000 1.164 216 A HN 0.578 nan 8.150 nan 0.000 0.505 217 L N 3.937 125.160 121.223 0.000 0.000 2.453 217 L HA 0.340 4.674 4.340 -0.011 0.000 0.272 217 L C -2.033 174.756 176.870 -0.135 0.000 1.182 217 L CA -1.351 53.444 54.840 -0.075 0.000 0.858 217 L CB 0.846 42.880 42.059 -0.043 0.000 1.120 217 L HN 0.406 nan 8.230 nan 0.000 0.474 218 P HA 0.107 nan 4.420 nan 0.000 0.252 218 P C -0.228 176.945 177.300 -0.211 0.000 1.694 218 P CA -0.057 62.691 63.100 -0.586 0.000 1.163 218 P CB 0.065 31.159 31.700 -1.010 0.000 1.934 219 G N 1.984 110.756 108.800 -0.047 0.000 2.380 219 G HA2 -0.000 3.953 3.960 -0.011 0.000 0.242 219 G HA3 -0.000 3.953 3.960 -0.011 0.000 0.242 219 G C 1.050 175.932 174.900 -0.029 0.000 1.298 219 G CA -0.383 44.715 45.100 -0.002 0.000 0.878 219 G HN 0.362 nan 8.290 nan 0.000 0.542 220 I N 1.303 121.825 120.570 -0.080 0.000 2.617 220 I HA -0.107 4.056 4.170 -0.011 0.000 0.256 220 I C 2.661 178.702 176.117 -0.126 0.000 1.167 220 I CA 0.959 62.145 61.300 -0.191 0.000 1.469 220 I CB 0.001 37.740 38.000 -0.435 0.000 1.098 220 I HN 0.491 nan 8.210 nan 0.000 0.436 221 T N 0.243 114.804 114.554 0.010 0.000 2.896 221 T HA -0.131 4.213 4.350 -0.011 0.000 0.263 221 T C 1.991 176.697 174.700 0.011 0.000 1.050 221 T CA 0.816 62.929 62.100 0.021 0.000 1.140 221 T CB -0.212 68.680 68.868 0.040 0.000 0.877 221 T HN 0.297 nan 8.240 nan 0.000 0.457 222 R N 1.265 121.837 120.500 0.120 0.000 2.083 222 R HA -0.173 4.161 4.340 -0.011 0.000 0.237 222 R C 2.168 178.595 176.300 0.212 0.000 1.137 222 R CA 2.160 58.440 56.100 0.300 0.000 0.951 222 R CB -0.433 30.018 30.300 0.252 0.000 0.851 222 R HN 0.358 nan 8.270 nan 0.000 0.434 223 D N -0.327 120.118 120.400 0.074 0.000 2.144 223 D HA -0.090 4.544 4.640 -0.011 0.000 0.200 223 D C 1.730 177.997 176.300 -0.056 0.000 0.978 223 D CA 1.409 55.426 54.000 0.027 0.000 0.833 223 D CB 0.036 40.821 40.800 -0.025 0.000 0.961 223 D HN 0.390 nan 8.370 nan 0.000 0.470 224 A N 0.123 122.822 122.820 -0.201 0.000 1.898 224 A HA -0.063 4.251 4.320 -0.011 0.000 0.216 224 A C 2.363 179.900 177.584 -0.078 0.000 1.181 224 A CA 1.012 52.834 52.037 -0.357 0.000 0.620 224 A CB -0.724 17.962 19.000 -0.524 0.000 0.819 224 A HN 0.370 nan 8.150 nan 0.000 0.442 225 I N -0.367 120.159 120.570 -0.074 0.000 2.226 225 I HA -0.249 3.914 4.170 -0.011 0.000 0.245 225 I C 2.259 178.370 176.117 -0.010 0.000 1.100 225 I CA 1.243 62.484 61.300 -0.097 0.000 1.374 225 I CB -0.319 37.513 38.000 -0.281 0.000 1.057 225 I HN 0.296 nan 8.210 nan 0.000 0.413 226 I N 0.692 121.307 120.570 0.075 0.000 2.226 226 I HA -0.282 3.882 4.170 -0.011 0.000 0.245 226 I C 2.464 178.633 176.117 0.087 0.000 1.100 226 I CA 1.484 62.851 61.300 0.112 0.000 1.374 226 I CB -0.290 37.796 38.000 0.143 0.000 1.057 226 I HN 0.172 nan 8.210 nan 0.000 0.413 227 K N 0.527 120.973 120.400 0.077 0.000 2.103 227 K HA -0.077 4.237 4.320 -0.011 0.000 0.204 227 K C 2.103 178.768 176.600 0.108 0.000 1.052 227 K CA 1.104 57.444 56.287 0.088 0.000 0.945 227 K CB -0.092 32.406 32.500 -0.002 0.000 0.722 227 K HN 0.281 nan 8.250 nan 0.000 0.443 228 L N 0.575 121.840 121.223 0.070 0.000 2.093 228 L HA -0.141 4.192 4.340 -0.011 0.000 0.208 228 L C 2.583 179.517 176.870 0.106 0.000 1.085 228 L CA 0.923 55.831 54.840 0.113 0.000 0.755 228 L CB -0.528 41.593 42.059 0.103 0.000 0.904 228 L HN 0.189 nan 8.230 nan 0.000 0.435 229 A N 0.184 123.045 122.820 0.069 0.000 1.902 229 A HA -0.226 4.087 4.320 -0.011 0.000 0.217 229 A C 2.297 179.921 177.584 0.067 0.000 1.181 229 A CA 1.666 53.736 52.037 0.054 0.000 0.623 229 A CB -0.339 18.687 19.000 0.043 0.000 0.818 229 A HN 0.320 nan 8.150 nan 0.000 0.443 230 K N -0.577 119.875 120.400 0.087 0.000 2.211 230 K HA -0.096 4.218 4.320 -0.011 0.000 0.203 230 K C 1.790 178.449 176.600 0.098 0.000 1.050 230 K CA 1.103 57.441 56.287 0.086 0.000 0.945 230 K CB -0.060 32.500 32.500 0.099 0.000 0.732 230 K HN 0.393 nan 8.250 nan 0.000 0.451 231 E N 0.881 121.165 120.200 0.141 0.000 2.150 231 E HA -0.096 4.248 4.350 -0.011 0.000 0.193 231 E C 1.819 178.467 176.600 0.080 0.000 0.985 231 E CA 0.860 57.341 56.400 0.134 0.000 0.814 231 E CB 0.046 29.878 29.700 0.221 0.000 0.752 231 E HN 0.316 nan 8.360 nan 0.000 0.466 232 L N -0.411 120.856 121.223 0.073 0.000 2.599 232 L HA 0.099 4.433 4.340 -0.011 0.000 0.230 232 L C 1.173 178.064 176.870 0.034 0.000 1.141 232 L CA 0.446 55.314 54.840 0.047 0.000 0.877 232 L CB -0.121 41.964 42.059 0.042 0.000 1.009 232 L HN 0.176 nan 8.230 nan 0.000 0.447 233 G N 1.165 109.986 108.800 0.036 0.000 2.182 233 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.248 233 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.248 233 G C 0.000 174.911 174.900 0.018 0.000 1.042 233 G CA -0.204 44.911 45.100 0.024 0.000 0.775 233 G HN 0.297 nan 8.290 nan 0.000 0.501 234 I N 0.450 121.032 120.570 0.021 0.000 2.336 234 I HA 0.308 4.471 4.170 -0.011 0.000 0.292 234 I C 0.716 176.830 176.117 -0.006 0.000 0.991 234 I CA -0.739 60.568 61.300 0.010 0.000 1.227 234 I CB 1.597 39.609 38.000 0.020 0.000 1.366 234 I HN 0.206 nan 8.210 nan 0.000 0.466 235 E N 5.557 125.738 120.200 -0.032 0.000 2.344 235 E HA 0.260 4.603 4.350 -0.011 0.000 0.270 235 E C -1.292 175.240 176.600 -0.112 0.000 1.021 235 E CA -0.303 56.058 56.400 -0.065 0.000 0.887 235 E CB 1.038 30.689 29.700 -0.081 0.000 0.997 235 E HN 0.336 nan 8.360 nan 0.000 0.429 236 V N 5.769 125.624 119.914 -0.100 0.000 2.495 236 V HA 0.443 4.557 4.120 -0.011 0.000 0.298 236 V C -0.133 175.860 176.094 -0.170 0.000 1.031 236 V CA -0.690 61.540 62.300 -0.118 0.000 0.871 236 V CB 1.697 33.509 31.823 -0.018 0.000 0.988 236 V HN 0.669 nan 8.190 nan 0.000 0.432 237 R N 2.694 123.031 120.500 -0.271 0.000 2.451 237 R HA 0.410 4.743 4.340 -0.011 0.000 0.307 237 R C -0.678 175.555 176.300 -0.111 0.000 0.965 237 R CA -0.546 55.422 56.100 -0.220 0.000 0.865 237 R CB 2.337 32.428 30.300 -0.349 0.000 1.174 237 R HN 0.760 nan 8.270 nan 0.000 0.455 238 E N 4.468 124.613 120.200 -0.091 0.000 2.014 238 E HA 0.074 4.417 4.350 -0.011 0.000 0.275 238 E C -0.913 175.631 176.600 -0.092 0.000 0.997 238 E CA -0.208 56.125 56.400 -0.112 0.000 0.804 238 E CB 0.744 30.346 29.700 -0.163 0.000 1.090 238 E HN 0.541 nan 8.360 nan 0.000 0.401 239 Q N 1.139 120.905 119.800 -0.057 0.000 2.590 239 Q HA 0.407 4.740 4.340 -0.011 0.000 0.295 239 Q C -1.106 174.826 176.000 -0.114 0.000 0.973 239 Q CA -1.029 54.732 55.803 -0.070 0.000 0.768 239 Q CB 1.129 29.862 28.738 -0.008 0.000 1.479 239 Q HN 0.157 nan 8.270 nan 0.000 0.419 240 V N 1.801 121.606 119.914 -0.182 0.000 2.655 240 V HA 0.162 4.275 4.120 -0.011 0.000 0.300 240 V C -0.108 175.825 176.094 -0.268 0.000 1.044 240 V CA 0.204 62.334 62.300 -0.284 0.000 1.095 240 V CB 0.274 31.797 31.823 -0.500 0.000 0.952 240 V HN 0.528 nan 8.190 nan 0.000 0.485 241 L N 4.624 125.715 121.223 -0.219 0.000 2.365 241 L HA 0.528 4.862 4.340 -0.011 0.000 0.273 241 L C 0.349 177.178 176.870 -0.068 0.000 1.000 241 L CA -0.409 54.332 54.840 -0.166 0.000 0.819 241 L CB 2.267 44.236 42.059 -0.149 0.000 1.284 241 L HN 0.758 nan 8.230 nan 0.000 0.418 242 S N 1.634 117.304 115.700 -0.051 0.000 2.614 242 S HA 0.286 4.750 4.470 -0.011 0.000 0.265 242 S C 0.958 175.534 174.600 -0.041 0.000 1.303 242 S CA -0.637 57.594 58.200 0.051 0.000 1.000 242 S CB 1.657 64.872 63.200 0.026 0.000 0.935 242 S HN 0.725 nan 8.310 nan 0.000 0.551 243 R N 0.743 121.218 120.500 -0.041 0.000 2.081 243 R HA -0.121 4.212 4.340 -0.011 0.000 0.235 243 R C 1.573 177.704 176.300 -0.282 0.000 1.131 243 R CA 1.910 57.926 56.100 -0.140 0.000 0.960 243 R CB -0.694 29.548 30.300 -0.096 0.000 0.856 243 R HN 0.853 nan 8.270 nan 0.000 0.436 244 E N 0.185 120.286 120.200 -0.165 0.000 2.265 244 E HA -0.140 4.203 4.350 -0.011 0.000 0.196 244 E C 1.819 178.303 176.600 -0.194 0.000 0.996 244 E CA 1.473 57.792 56.400 -0.134 0.000 0.832 244 E CB -0.145 29.572 29.700 0.029 0.000 0.756 244 E HN 0.435 nan 8.360 nan 0.000 0.491 245 S N 0.609 116.193 115.700 -0.192 0.000 2.419 245 S HA -0.157 4.307 4.470 -0.011 0.000 0.235 245 S C 1.905 176.384 174.600 -0.202 0.000 1.019 245 S CA 0.769 58.857 58.200 -0.186 0.000 0.982 245 S CB -0.422 62.650 63.200 -0.214 0.000 0.789 245 S HN 0.235 nan 8.310 nan 0.000 0.490 246 L N -0.543 120.484 121.223 -0.326 0.000 2.201 246 L HA -0.025 4.309 4.340 -0.011 0.000 0.212 246 L C 2.142 178.905 176.870 -0.177 0.000 1.105 246 L CA 1.310 55.966 54.840 -0.307 0.000 0.775 246 L CB -0.487 41.303 42.059 -0.449 0.000 0.913 246 L HN 0.410 nan 8.230 nan 0.000 0.440 247 Y N -1.391 118.902 120.300 -0.013 0.000 2.517 247 Y HA 0.046 4.589 4.550 -0.011 0.000 0.281 247 Y C 1.996 177.894 175.900 -0.004 0.000 1.125 247 Y CA -0.145 57.954 58.100 -0.003 0.000 1.283 247 Y CB 0.247 38.704 38.460 -0.005 0.000 1.042 247 Y HN 0.072 nan 8.280 nan 0.000 0.547 248 L N -0.503 120.776 121.223 0.092 0.000 2.616 248 L HA 0.332 4.665 4.340 -0.011 0.000 0.229 248 L C 1.090 177.972 176.870 0.021 0.000 1.110 248 L CA -0.440 54.428 54.840 0.047 0.000 0.884 248 L CB -0.046 42.020 42.059 0.011 0.000 1.115 248 L HN 0.006 nan 8.230 nan 0.000 0.481 249 A N 0.221 123.047 122.820 0.010 0.000 2.425 249 A HA 0.086 4.400 4.320 -0.011 0.000 0.249 249 A C 0.592 178.212 177.584 0.060 0.000 1.084 249 A CA -0.294 51.754 52.037 0.019 0.000 0.781 249 A CB 0.297 19.299 19.000 0.004 0.000 1.019 249 A HN 0.120 nan 8.150 nan 0.000 0.490 250 D N 0.679 121.126 120.400 0.078 0.000 2.149 250 D HA 0.014 4.648 4.640 -0.011 0.000 0.201 250 D C 0.301 176.663 176.300 0.102 0.000 0.972 250 D CA 1.474 55.526 54.000 0.087 0.000 0.835 250 D CB 0.280 41.136 40.800 0.093 0.000 0.966 250 D HN 0.779 nan 8.370 nan 0.000 0.476 251 E N -1.000 119.274 120.200 0.124 0.000 2.413 251 E HA 0.505 4.849 4.350 -0.011 0.000 0.277 251 E C -1.429 175.269 176.600 0.163 0.000 0.958 251 E CA -0.826 55.668 56.400 0.156 0.000 0.779 251 E CB 3.549 33.368 29.700 0.198 0.000 1.278 251 E HN -0.158 nan 8.360 nan 0.000 0.456 252 V N 1.765 121.793 119.914 0.190 0.000 2.817 252 V HA 0.801 4.914 4.120 -0.011 0.000 0.303 252 V C -2.000 174.246 176.094 0.254 0.000 1.151 252 V CA -0.494 61.891 62.300 0.141 0.000 0.929 252 V CB 1.061 32.924 31.823 0.067 0.000 1.030 252 V HN 0.714 nan 8.190 nan 0.000 0.427 253 F N 3.728 123.759 119.950 0.135 0.000 2.643 253 F HA 0.888 5.408 4.527 -0.012 0.000 0.314 253 F C -0.967 174.935 175.800 0.170 0.000 1.096 253 F CA -1.272 56.798 58.000 0.117 0.000 0.953 253 F CB 1.946 40.981 39.000 0.058 0.000 1.345 253 F HN 0.540 nan 8.300 nan 0.000 0.468 254 M N 2.186 122.029 119.600 0.405 0.000 2.578 254 M HA 0.641 5.115 4.480 -0.011 0.000 0.321 254 M C -0.801 175.708 176.300 0.348 0.000 1.182 254 M CA -0.775 54.706 55.300 0.302 0.000 0.965 254 M CB 2.464 35.189 32.600 0.209 0.000 1.694 254 M HN 0.843 nan 8.290 nan 0.000 0.461 255 S N 0.518 116.395 115.700 0.295 0.000 2.548 255 S HA 1.019 5.483 4.470 -0.011 0.000 0.286 255 S C -0.649 174.045 174.600 0.157 0.000 1.098 255 S CA -0.584 57.742 58.200 0.211 0.000 0.930 255 S CB 2.364 65.724 63.200 0.268 0.000 1.070 255 S HN 1.106 nan 8.310 nan 0.000 0.480 256 G N 0.328 109.192 108.800 0.107 0.000 2.368 256 G HA2 0.432 4.385 3.960 -0.011 0.000 0.293 256 G HA3 0.432 4.385 3.960 -0.011 0.000 0.293 256 G C 0.043 175.028 174.900 0.142 0.000 1.467 256 G CA -0.087 45.087 45.100 0.123 0.000 0.804 256 G HN 0.602 nan 8.290 nan 0.000 0.535 257 T N 0.913 115.585 114.554 0.197 0.000 2.701 257 T HA 0.016 4.360 4.350 -0.011 0.000 0.263 257 T C 2.772 177.611 174.700 0.232 0.000 1.040 257 T CA 2.737 64.991 62.100 0.257 0.000 1.147 257 T CB -0.374 68.648 68.868 0.257 0.000 0.865 257 T HN 0.991 nan 8.240 nan 0.000 0.426 258 A N 1.092 124.012 122.820 0.167 0.000 1.929 258 A HA 0.333 4.646 4.320 -0.011 0.000 0.216 258 A C 2.459 180.036 177.584 -0.010 0.000 1.176 258 A CA 1.545 53.577 52.037 -0.008 0.000 0.628 258 A CB -0.781 18.011 19.000 -0.347 0.000 0.816 258 A HN 0.492 nan 8.150 nan 0.000 0.444 259 A N -1.496 121.350 122.820 0.043 0.000 2.123 259 A HA 0.279 4.592 4.320 -0.011 0.000 0.214 259 A C 0.918 178.579 177.584 0.129 0.000 1.152 259 A CA 1.148 53.261 52.037 0.125 0.000 0.728 259 A CB -0.264 18.834 19.000 0.163 0.000 0.814 259 A HN 0.588 nan 8.150 nan 0.000 0.464 260 E N -1.615 118.658 120.200 0.121 0.000 3.287 260 E HA -0.264 4.080 4.350 -0.011 0.000 0.405 260 E C -0.367 176.198 176.600 -0.058 0.000 1.541 260 E CA 1.784 58.228 56.400 0.074 0.000 1.405 260 E CB -1.046 28.827 29.700 0.289 0.000 1.576 260 E HN 0.471 nan 8.360 nan 0.000 0.474 261 I N 1.462 122.006 120.570 -0.042 0.000 2.495 261 I HA 0.233 4.396 4.170 -0.011 0.000 0.277 261 I C -0.795 175.343 176.117 0.035 0.000 1.045 261 I CA -0.280 60.965 61.300 -0.092 0.000 1.135 261 I CB 1.552 39.344 38.000 -0.346 0.000 1.241 261 I HN 0.123 nan 8.210 nan 0.000 0.469 262 T N 6.552 121.175 114.554 0.115 0.000 2.758 262 T HA 0.369 4.712 4.350 -0.011 0.000 0.285 262 T C -2.489 172.315 174.700 0.172 0.000 0.981 262 T CA -1.441 60.737 62.100 0.131 0.000 0.965 262 T CB 1.430 70.382 68.868 0.139 0.000 0.927 262 T HN 0.163 nan 8.240 nan 0.000 0.448 263 P HA 0.271 nan 4.420 nan 0.000 0.272 263 P C -0.935 176.462 177.300 0.163 0.000 1.223 263 P CA -0.488 62.710 63.100 0.163 0.000 0.784 263 P CB 0.608 32.365 31.700 0.094 0.000 0.923 264 V N 4.209 124.230 119.914 0.180 0.000 2.350 264 V HA 0.232 4.345 4.120 -0.011 0.000 0.285 264 V C 1.512 177.684 176.094 0.130 0.000 1.014 264 V CA -0.311 62.077 62.300 0.147 0.000 0.831 264 V CB 0.911 32.818 31.823 0.141 0.000 1.000 264 V HN 0.567 nan 8.190 nan 0.000 0.433 265 R N 2.860 123.428 120.500 0.113 0.000 2.240 265 R HA 0.191 4.525 4.340 -0.011 0.000 0.203 265 R C 0.560 176.923 176.300 0.105 0.000 1.011 265 R CA 0.624 56.784 56.100 0.100 0.000 1.007 265 R CB 0.248 30.596 30.300 0.081 0.000 0.911 265 R HN 0.650 nan 8.270 nan 0.000 0.468 266 S N -0.783 114.991 115.700 0.123 0.000 2.543 266 S HA 0.517 4.980 4.470 -0.011 0.000 0.274 266 S C -1.043 173.658 174.600 0.168 0.000 1.149 266 S CA -0.953 57.331 58.200 0.140 0.000 0.866 266 S CB 2.426 65.705 63.200 0.131 0.000 1.111 266 S HN -0.070 nan 8.310 nan 0.000 0.457 267 V N 2.284 122.312 119.914 0.191 0.000 2.525 267 V HA 0.502 4.615 4.120 -0.011 0.000 0.299 267 V C -0.749 175.494 176.094 0.248 0.000 1.034 267 V CA -0.527 61.890 62.300 0.196 0.000 0.863 267 V CB 1.176 33.100 31.823 0.168 0.000 0.999 267 V HN 1.104 nan 8.190 nan 0.000 0.423 268 D N 3.992 124.491 120.400 0.165 0.000 2.837 268 D HA -0.191 4.442 4.640 -0.011 0.000 0.230 268 D C 1.345 177.749 176.300 0.173 0.000 1.152 268 D CA 1.949 56.031 54.000 0.136 0.000 0.736 268 D CB -1.160 39.720 40.800 0.133 0.000 1.084 268 D HN 1.497 nan 8.370 nan 0.000 0.429 269 G N -0.891 108.056 108.800 0.244 0.000 2.205 269 G HA2 -0.337 3.616 3.960 -0.011 0.000 0.261 269 G HA3 -0.337 3.616 3.960 -0.011 0.000 0.261 269 G C 0.392 175.333 174.900 0.069 0.000 0.980 269 G CA 0.263 45.449 45.100 0.142 0.000 0.632 269 G HN 0.531 nan 8.290 nan 0.000 0.533 270 I N 1.624 122.231 120.570 0.062 0.000 2.315 270 I HA 0.237 4.401 4.170 -0.011 0.000 0.291 270 I C 0.879 177.049 176.117 0.089 0.000 1.006 270 I CA -0.505 60.809 61.300 0.023 0.000 1.265 270 I CB 1.480 39.426 38.000 -0.091 0.000 1.387 270 I HN 0.240 nan 8.210 nan 0.000 0.475 271 Q N 5.182 125.021 119.800 0.066 0.000 2.337 271 Q HA 0.176 4.509 4.340 -0.011 0.000 0.270 271 Q C -1.044 175.010 176.000 0.089 0.000 1.002 271 Q CA -0.242 55.605 55.803 0.075 0.000 0.888 271 Q CB 1.147 29.917 28.738 0.053 0.000 1.222 271 Q HN 0.467 nan 8.270 nan 0.000 0.400 272 V N 5.744 125.716 119.914 0.096 0.000 2.368 272 V HA 0.320 4.434 4.120 -0.011 0.000 0.266 272 V C 1.113 177.256 176.094 0.083 0.000 1.045 272 V CA 0.717 63.076 62.300 0.099 0.000 0.899 272 V CB -0.077 31.811 31.823 0.108 0.000 1.006 272 V HN 1.147 nan 8.190 nan 0.000 0.470 273 G N 5.628 114.474 108.800 0.076 0.000 2.634 273 G HA2 -0.377 3.576 3.960 -0.011 0.000 0.318 273 G HA3 -0.377 3.576 3.960 -0.011 0.000 0.318 273 G C 0.803 175.737 174.900 0.056 0.000 1.207 273 G CA 0.891 46.030 45.100 0.065 0.000 0.987 273 G HN 0.663 nan 8.290 nan 0.000 0.547 274 E N 1.913 122.146 120.200 0.054 0.000 2.478 274 E HA 0.381 4.725 4.350 -0.011 0.000 0.194 274 E C 1.919 178.546 176.600 0.045 0.000 1.045 274 E CA 1.789 58.216 56.400 0.045 0.000 0.868 274 E CB -0.427 29.298 29.700 0.041 0.000 0.885 274 E HN 1.958 nan 8.360 nan 0.000 0.505 275 G N 0.572 109.405 108.800 0.054 0.000 2.143 275 G HA2 -0.324 3.630 3.960 -0.011 0.000 0.249 275 G HA3 -0.324 3.630 3.960 -0.011 0.000 0.249 275 G C 0.340 175.270 174.900 0.051 0.000 0.981 275 G CA 0.562 45.694 45.100 0.054 0.000 0.665 275 G HN 0.245 nan 8.290 nan 0.000 0.528 276 R N -1.584 118.947 120.500 0.052 0.000 2.922 276 R HA 0.613 4.946 4.340 -0.011 0.000 0.256 276 R C 0.160 176.492 176.300 0.054 0.000 1.138 276 R CA -0.304 55.824 56.100 0.047 0.000 0.995 276 R CB 0.703 31.024 30.300 0.036 0.000 1.226 276 R HN 0.395 nan 8.270 nan 0.000 0.481 277 C N 1.645 120.973 119.300 0.046 0.000 2.633 277 C HA 0.291 4.744 4.460 -0.011 0.000 0.415 277 C C 1.130 176.147 174.990 0.044 0.000 1.393 277 C CA 0.119 59.164 59.018 0.045 0.000 1.700 277 C CB -1.063 26.694 27.740 0.028 0.000 2.541 277 C HN 0.768 nan 8.230 nan 0.000 0.603 278 G N 6.967 115.802 108.800 0.058 0.000 2.599 278 G HA2 0.410 4.364 3.960 -0.011 0.000 0.264 278 G HA3 0.410 4.364 3.960 -0.011 0.000 0.264 278 G C -1.179 173.745 174.900 0.039 0.000 1.200 278 G CA -0.489 44.648 45.100 0.060 0.000 0.896 278 G HN 0.623 nan 8.290 nan 0.000 0.536 279 P HA -0.106 nan 4.420 nan 0.000 0.216 279 P C 1.894 179.207 177.300 0.022 0.000 1.153 279 P CA 0.825 63.942 63.100 0.029 0.000 0.848 279 P CB 0.133 31.854 31.700 0.034 0.000 0.787 280 V N 0.351 120.290 119.914 0.041 0.000 2.453 280 V HA -0.156 3.958 4.120 -0.011 0.000 0.247 280 V C 2.660 178.742 176.094 -0.019 0.000 1.048 280 V CA 2.415 64.738 62.300 0.038 0.000 1.049 280 V CB -1.950 29.926 31.823 0.090 0.000 0.672 280 V HN 0.168 nan 8.190 nan 0.000 0.457 281 T N -0.505 114.025 114.554 -0.040 0.000 2.746 281 T HA -0.184 4.159 4.350 -0.011 0.000 0.267 281 T C 2.050 176.619 174.700 -0.219 0.000 1.039 281 T CA 1.163 63.102 62.100 -0.268 0.000 1.142 281 T CB -0.206 68.541 68.868 -0.201 0.000 0.866 281 T HN 0.257 nan 8.240 nan 0.000 0.444 282 K N 1.287 121.634 120.400 -0.087 0.000 2.009 282 K HA -0.049 4.264 4.320 -0.011 0.000 0.210 282 K C 2.525 179.105 176.600 -0.033 0.000 1.049 282 K CA 1.349 57.612 56.287 -0.040 0.000 0.929 282 K CB -0.358 32.138 32.500 -0.007 0.000 0.714 282 K HN 0.351 nan 8.250 nan 0.000 0.440 283 R N 0.335 120.817 120.500 -0.030 0.000 2.096 283 R HA -0.107 4.227 4.340 -0.011 0.000 0.240 283 R C 2.499 178.779 176.300 -0.033 0.000 1.139 283 R CA 1.588 57.678 56.100 -0.017 0.000 0.952 283 R CB -0.495 29.802 30.300 -0.006 0.000 0.854 283 R HN 0.229 nan 8.270 nan 0.000 0.436 284 I N 0.816 121.332 120.570 -0.091 0.000 2.252 284 I HA -0.278 3.885 4.170 -0.011 0.000 0.245 284 I C 2.526 178.569 176.117 -0.123 0.000 1.102 284 I CA 1.345 62.565 61.300 -0.133 0.000 1.385 284 I CB -0.338 37.506 38.000 -0.259 0.000 1.064 284 I HN 0.266 nan 8.210 nan 0.000 0.414 285 Q N 0.416 120.143 119.800 -0.122 0.000 2.050 285 Q HA -0.265 4.069 4.340 -0.011 0.000 0.202 285 Q C 2.293 178.394 176.000 0.167 0.000 0.980 285 Q CA 1.598 57.410 55.803 0.016 0.000 0.840 285 Q CB -0.162 28.647 28.738 0.119 0.000 0.898 285 Q HN 0.577 nan 8.270 nan 0.000 0.424 286 Q N -0.117 119.755 119.800 0.120 0.000 2.096 286 Q HA -0.167 4.167 4.340 -0.011 0.000 0.204 286 Q C 2.083 178.123 176.000 0.066 0.000 0.982 286 Q CA 1.346 57.220 55.803 0.118 0.000 0.850 286 Q CB -0.211 28.563 28.738 0.060 0.000 0.901 286 Q HN 0.361 nan 8.270 nan 0.000 0.422 287 A N 0.404 123.243 122.820 0.031 0.000 1.930 287 A HA -0.171 4.143 4.320 -0.011 0.000 0.217 287 A C 1.816 179.387 177.584 -0.022 0.000 1.175 287 A CA 0.965 53.010 52.037 0.013 0.000 0.627 287 A CB -0.598 18.422 19.000 0.034 0.000 0.815 287 A HN 0.419 nan 8.150 nan 0.000 0.443 288 F N -0.259 119.558 119.950 -0.222 0.000 2.060 288 F HA -0.056 4.464 4.527 -0.011 0.000 0.295 288 F C 1.764 177.275 175.800 -0.481 0.000 1.120 288 F CA 1.428 59.188 58.000 -0.401 0.000 1.205 288 F CB -0.498 38.148 39.000 -0.589 0.000 0.986 288 F HN 0.188 nan 8.300 nan 0.000 0.470 289 F N 0.887 120.722 119.950 -0.191 0.000 2.365 289 F HA 0.065 4.585 4.527 -0.012 0.000 0.300 289 F C 2.625 178.280 175.800 -0.241 0.000 1.090 289 F CA 0.972 58.859 58.000 -0.187 0.000 1.408 289 F CB -1.507 37.507 39.000 0.025 0.000 1.060 289 F HN 0.096 nan 8.300 nan 0.000 0.534 290 G N -0.030 108.706 108.800 -0.106 0.000 2.471 290 G HA2 -0.167 3.786 3.960 -0.011 0.000 0.219 290 G HA3 -0.167 3.786 3.960 -0.011 0.000 0.219 290 G C 1.746 176.462 174.900 -0.305 0.000 1.125 290 G CA 0.387 45.404 45.100 -0.140 0.000 0.775 290 G HN 0.353 nan 8.290 nan 0.000 0.548 291 L N -0.735 120.146 121.223 -0.570 0.000 2.131 291 L HA 0.032 4.365 4.340 -0.011 0.000 0.210 291 L C 2.026 178.474 176.870 -0.702 0.000 1.092 291 L CA 0.773 55.192 54.840 -0.702 0.000 0.759 291 L CB -0.274 41.145 42.059 -1.067 0.000 0.903 291 L HN 0.244 nan 8.230 nan 0.000 0.435 292 F N -2.084 117.734 119.950 -0.220 0.000 2.765 292 F HA 0.061 4.581 4.527 -0.011 0.000 0.302 292 F C 1.958 177.673 175.800 -0.142 0.000 1.111 292 F CA 0.111 58.041 58.000 -0.117 0.000 1.359 292 F CB -0.165 38.741 39.000 -0.158 0.000 1.097 292 F HN -0.127 nan 8.300 nan 0.000 0.577 293 T N -1.485 112.950 114.554 -0.198 0.000 2.969 293 T HA 0.312 4.656 4.350 -0.011 0.000 0.250 293 T C 1.835 176.219 174.700 -0.525 0.000 1.021 293 T CA 0.816 62.784 62.100 -0.221 0.000 1.003 293 T CB 0.541 69.353 68.868 -0.093 0.000 1.040 293 T HN 0.374 nan 8.240 nan 0.000 0.492 294 G N 1.705 110.082 108.800 -0.705 0.000 2.195 294 G HA2 -0.224 3.730 3.960 -0.011 0.000 0.224 294 G HA3 -0.224 3.730 3.960 -0.011 0.000 0.224 294 G C 0.750 175.511 174.900 -0.231 0.000 0.990 294 G CA 0.395 45.131 45.100 -0.608 0.000 0.639 294 G HN 0.508 nan 8.290 nan 0.000 0.514 295 E N 0.180 120.269 120.200 -0.185 0.000 2.106 295 E HA 0.034 4.377 4.350 -0.011 0.000 0.192 295 E C 0.672 177.220 176.600 -0.086 0.000 0.984 295 E CA 1.271 57.610 56.400 -0.101 0.000 0.806 295 E CB -0.024 29.631 29.700 -0.074 0.000 0.750 295 E HN 0.428 nan 8.360 nan 0.000 0.458 296 T N 1.540 116.028 114.554 -0.111 0.000 2.744 296 T HA 0.109 4.453 4.350 -0.011 0.000 0.291 296 T C -0.329 174.333 174.700 -0.064 0.000 0.957 296 T CA -0.417 61.642 62.100 -0.069 0.000 1.002 296 T CB 1.335 70.165 68.868 -0.064 0.000 0.919 296 T HN 0.053 nan 8.240 nan 0.000 0.468 297 E N 2.670 122.839 120.200 -0.052 0.000 2.376 297 E HA -0.029 4.314 4.350 -0.011 0.000 0.266 297 E C -0.390 176.169 176.600 -0.069 0.000 1.009 297 E CA -0.426 55.932 56.400 -0.070 0.000 0.902 297 E CB 0.503 30.134 29.700 -0.115 0.000 0.972 297 E HN 0.446 nan 8.360 nan 0.000 0.439 298 D N 4.787 125.163 120.400 -0.039 0.000 2.508 298 D HA 0.023 4.656 4.640 -0.011 0.000 0.224 298 D C 0.349 176.529 176.300 -0.201 0.000 1.171 298 D CA 0.131 54.127 54.000 -0.007 0.000 1.006 298 D CB 0.265 41.112 40.800 0.079 0.000 1.073 298 D HN 0.364 nan 8.370 nan 0.000 0.513 299 K N 1.815 121.881 120.400 -0.556 0.000 2.365 299 K HA -0.030 4.283 4.320 -0.011 0.000 0.199 299 K C 1.092 177.178 176.600 -0.855 0.000 1.045 299 K CA 0.613 56.374 56.287 -0.876 0.000 0.962 299 K CB 0.424 32.072 32.500 -1.420 0.000 0.759 299 K HN 0.563 nan 8.250 nan 0.000 0.469 300 W N 0.367 121.335 121.300 -0.552 0.000 3.107 300 W HA 0.198 4.852 4.660 -0.010 0.000 0.293 300 W C 0.642 176.959 176.519 -0.336 0.000 1.239 300 W CA 0.242 57.241 57.345 -0.577 0.000 1.653 300 W CB 0.297 29.050 29.460 -1.179 0.000 1.068 300 W HN 0.212 nan 8.180 nan 0.000 0.615 301 G N 0.698 109.485 108.800 -0.021 0.000 2.248 301 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.263 301 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.263 301 G C 0.240 175.305 174.900 0.275 0.000 1.082 301 G CA 0.026 45.188 45.100 0.104 0.000 0.863 301 G HN 0.207 nan 8.290 nan 0.000 0.495 302 W N -0.435 120.968 121.300 0.173 0.000 2.770 302 W HA 0.364 5.018 4.660 -0.010 0.000 0.256 302 W C 1.418 178.024 176.519 0.144 0.000 1.291 302 W CA 0.022 57.410 57.345 0.073 0.000 1.396 302 W CB -0.091 29.405 29.460 0.060 0.000 1.114 302 W HN 0.295 nan 8.180 nan 0.000 0.637 303 L N 1.630 123.107 121.223 0.423 0.000 2.257 303 L HA 0.209 4.543 4.340 -0.011 0.000 0.290 303 L C -0.510 176.518 176.870 0.264 0.000 1.044 303 L CA -0.273 54.794 54.840 0.378 0.000 0.810 303 L CB 0.752 43.020 42.059 0.348 0.000 1.193 303 L HN -0.339 nan 8.230 nan 0.000 0.425 304 D N 3.149 123.703 120.400 0.255 0.000 2.392 304 D HA 0.166 4.800 4.640 -0.011 0.000 0.228 304 D C -0.344 176.054 176.300 0.162 0.000 1.074 304 D CA -0.308 53.814 54.000 0.203 0.000 0.838 304 D CB 0.920 41.874 40.800 0.258 0.000 1.067 304 D HN 0.384 nan 8.370 nan 0.000 0.511 305 Q N 2.474 122.349 119.800 0.126 0.000 2.289 305 Q HA 0.086 4.419 4.340 -0.011 0.000 0.273 305 Q C 0.952 176.999 176.000 0.079 0.000 1.029 305 Q CA -0.335 55.524 55.803 0.093 0.000 0.896 305 Q CB 1.883 30.660 28.738 0.065 0.000 1.182 305 Q HN 0.430 nan 8.270 nan 0.000 0.385 306 V N 2.802 122.753 119.914 0.062 0.000 2.488 306 V HA -0.140 3.973 4.120 -0.011 0.000 0.246 306 V C 0.381 176.500 176.094 0.041 0.000 1.046 306 V CA 1.282 63.608 62.300 0.044 0.000 1.053 306 V CB -0.980 30.859 31.823 0.027 0.000 0.679 306 V HN 1.012 nan 8.190 nan 0.000 0.458 307 N N 0.000 118.724 118.700 0.040 0.000 1.763 307 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 307 N CA 0.000 53.070 53.050 0.033 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