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 3esh_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIGDISIHYL NGGNTKXDGG AXFGVVPKPL WSKQYNANER NQINLPTHPI DATA SEQUENCE LIQTAQYNLI IDAGIGNGKL SEKQLRNFGV DEESHIIADL ANYNLTPKDI DATA SEQUENCE DYVLXTHXHF DHAAGLTDQA GHAIFENAIH VVQQDEWHEF IAPNIRSKST DATA SEQUENCE YWDKNKGDYS NKLILFEKHF EPVPGIKXQH SGGHSFGHTI ITIESQGDKA DATA SEQUENCE VHXGDIFPTT AHKNPLWVTA YDDYPXQSIR EKERXIPYFI QQQYWFLFYH DATA SEQUENCE DENYFAVKYS DDGENIDAYI LRET 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.488 176.600 -0.187 0.000 0.988 2 K CA 0.000 56.164 56.287 -0.204 0.000 0.838 2 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 3 I N 3.633 124.101 120.570 -0.171 0.000 2.291 3 I HA 0.269 4.438 4.170 -0.002 0.000 0.292 3 I C 1.391 177.448 176.117 -0.100 0.000 1.064 3 I CA 1.480 62.697 61.300 -0.139 0.000 1.269 3 I CB -0.232 37.683 38.000 -0.141 0.000 1.418 3 I HN 1.104 nan 8.210 nan 0.000 0.485 4 G N 7.777 116.531 108.800 -0.077 0.000 2.622 4 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.307 4 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.307 4 G C 0.421 175.285 174.900 -0.060 0.000 1.226 4 G CA 0.214 45.278 45.100 -0.060 0.000 0.997 4 G HN 0.550 nan 8.290 nan 0.000 0.551 5 D N 1.359 121.727 120.400 -0.055 0.000 2.370 5 D HA 0.312 4.951 4.640 -0.002 0.000 0.230 5 D C 0.656 176.922 176.300 -0.056 0.000 1.143 5 D CA 0.441 54.411 54.000 -0.049 0.000 0.834 5 D CB 0.096 40.873 40.800 -0.039 0.000 0.944 5 D HN 0.402 nan 8.370 nan 0.000 0.504 6 I N 0.499 121.025 120.570 -0.073 0.000 2.465 6 I HA 0.140 4.309 4.170 -0.002 0.000 0.291 6 I C 0.171 176.221 176.117 -0.112 0.000 1.014 6 I CA -0.539 60.712 61.300 -0.082 0.000 1.093 6 I CB 2.025 39.974 38.000 -0.085 0.000 1.267 6 I HN -0.315 nan 8.210 nan 0.000 0.431 7 S N 6.657 122.287 115.700 -0.116 0.000 2.554 7 S HA 0.687 5.156 4.470 -0.002 0.000 0.278 7 S C -0.314 174.140 174.600 -0.244 0.000 1.242 7 S CA -0.413 57.678 58.200 -0.182 0.000 1.051 7 S CB 1.093 64.221 63.200 -0.119 0.000 0.986 7 S HN 0.355 nan 8.310 nan 0.000 0.502 8 I N 2.393 122.723 120.570 -0.401 0.000 2.610 8 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 8 I C -0.829 174.997 176.117 -0.485 0.000 1.163 8 I CA -0.483 60.635 61.300 -0.303 0.000 1.044 8 I CB 1.932 39.864 38.000 -0.113 0.000 1.251 8 I HN 0.696 nan 8.210 nan 0.000 0.424 9 H N 3.798 122.796 119.070 -0.119 0.000 3.048 9 H HA 0.630 5.185 4.556 -0.002 0.000 0.296 9 H C -1.493 173.680 175.328 -0.257 0.000 1.508 9 H CA -0.679 55.173 56.048 -0.327 0.000 1.250 9 H CB 1.890 31.392 29.762 -0.433 0.000 1.896 9 H HN 0.486 nan 8.280 nan 0.000 0.604 10 Y N -0.455 119.685 120.300 -0.266 0.000 2.391 10 Y HA 0.623 5.172 4.550 -0.002 0.000 0.341 10 Y C -1.641 174.268 175.900 0.015 0.000 0.965 10 Y CA -1.260 56.775 58.100 -0.108 0.000 1.067 10 Y CB 0.655 38.991 38.460 -0.206 0.000 1.199 10 Y HN 0.278 nan 8.280 nan 0.000 0.450 11 L N 3.297 124.631 121.223 0.184 0.000 2.360 11 L HA 0.401 4.741 4.340 -0.002 0.000 0.271 11 L C -0.208 176.664 176.870 0.005 0.000 1.057 11 L CA -0.931 53.966 54.840 0.096 0.000 0.803 11 L CB 1.289 43.391 42.059 0.072 0.000 1.207 11 L HN 0.770 nan 8.230 nan 0.000 0.445 12 N N 0.910 119.524 118.700 -0.143 0.000 2.678 12 N HA 0.195 4.934 4.740 -0.002 0.000 0.231 12 N C 0.399 175.648 175.510 -0.436 0.000 1.038 12 N CA -0.359 52.322 53.050 -0.615 0.000 0.932 12 N CB 1.175 39.450 38.487 -0.353 0.000 1.176 12 N HN 0.692 nan 8.380 nan 0.000 0.511 13 G N 1.344 109.890 108.800 -0.423 0.000 3.440 13 G HA2 0.483 4.442 3.960 -0.002 0.000 0.263 13 G HA3 0.483 4.442 3.960 -0.002 0.000 0.263 13 G C 0.655 175.424 174.900 -0.218 0.000 1.236 13 G CA 0.070 45.043 45.100 -0.212 0.000 0.927 13 G HN 0.938 nan 8.290 nan 0.000 0.530 14 G N 0.132 108.738 108.800 -0.324 0.000 2.500 14 G HA2 0.090 4.049 3.960 -0.002 0.000 0.209 14 G HA3 0.090 4.049 3.960 -0.002 0.000 0.209 14 G C -0.622 174.211 174.900 -0.112 0.000 1.283 14 G CA -0.225 44.754 45.100 -0.202 0.000 0.960 14 G HN 1.305 nan 8.290 nan 0.000 0.528 15 N N -1.552 117.145 118.700 -0.005 0.000 3.179 15 N HA 0.767 5.506 4.740 -0.002 0.000 0.250 15 N C -0.562 175.021 175.510 0.120 0.000 1.507 15 N CA 0.477 53.567 53.050 0.066 0.000 0.883 15 N CB 1.669 40.214 38.487 0.097 0.000 1.435 15 N HN 1.923 nan 8.380 nan 0.000 0.532 16 T N -3.110 111.537 114.554 0.154 0.000 2.769 16 T HA 0.621 4.970 4.350 -0.002 0.000 0.306 16 T C -1.050 173.774 174.700 0.206 0.000 1.400 16 T CA -0.813 61.414 62.100 0.211 0.000 1.007 16 T CB 2.565 71.564 68.868 0.217 0.000 1.392 16 T HN 0.624 nan 8.240 nan 0.000 0.500 20 G N 0.804 109.562 108.800 -0.071 0.000 2.396 20 G HA2 0.037 3.996 3.960 -0.002 0.000 0.214 20 G HA3 0.037 3.996 3.960 -0.002 0.000 0.214 20 G C 1.351 175.837 174.900 -0.689 0.000 1.166 20 G CA 0.798 45.556 45.100 -0.570 0.000 0.793 20 G HN 0.547 nan 8.290 nan 0.000 0.533 21 G N 1.080 109.728 108.800 -0.253 0.000 2.450 21 G HA2 0.203 4.162 3.960 -0.002 0.000 0.220 21 G HA3 0.203 4.162 3.960 -0.002 0.000 0.220 21 G C 1.094 175.870 174.900 -0.208 0.000 1.130 21 G CA 1.243 46.271 45.100 -0.121 0.000 0.760 21 G HN 0.750 nan 8.290 nan 0.000 0.557 25 G N 1.727 110.467 108.800 -0.099 0.000 2.700 25 G HA2 -0.469 3.490 3.960 -0.002 0.000 0.350 25 G HA3 -0.469 3.490 3.960 -0.002 0.000 0.350 25 G C 1.339 176.203 174.900 -0.059 0.000 1.250 25 G CA 2.080 47.132 45.100 -0.081 0.000 0.978 25 G HN 0.952 nan 8.290 nan 0.000 0.551 26 V N -0.786 119.093 119.914 -0.058 0.000 3.305 26 V HA 0.340 4.459 4.120 -0.002 0.000 0.269 26 V C 1.453 177.490 176.094 -0.095 0.000 1.157 26 V CA 1.263 63.529 62.300 -0.056 0.000 1.157 26 V CB -0.629 31.170 31.823 -0.039 0.000 0.772 26 V HN 0.790 nan 8.190 nan 0.000 0.498 27 V N 3.096 122.903 119.914 -0.180 0.000 2.479 27 V HA 0.235 4.354 4.120 -0.002 0.000 0.281 27 V C -1.838 174.241 176.094 -0.025 0.000 1.031 27 V CA -1.051 61.063 62.300 -0.310 0.000 1.038 27 V CB 0.302 31.643 31.823 -0.803 0.000 0.981 27 V HN 0.424 nan 8.190 nan 0.000 0.478 28 P HA 0.102 nan 4.420 nan 0.000 0.269 28 P C 0.745 177.952 177.300 -0.155 0.000 1.209 28 P CA -0.259 62.822 63.100 -0.033 0.000 0.776 28 P CB 0.706 32.355 31.700 -0.084 0.000 0.876 29 K N 3.872 124.096 120.400 -0.294 0.000 2.057 29 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 29 K C -0.882 175.159 176.600 -0.932 0.000 1.049 29 K CA 1.750 57.352 56.287 -1.143 0.000 0.931 29 K CB -1.436 30.666 32.500 -0.664 0.000 0.714 29 K HN 0.361 nan 8.250 nan 0.000 0.440 30 P HA -0.142 nan 4.420 nan 0.000 0.227 30 P C 0.520 177.659 177.300 -0.267 0.000 1.145 30 P CA 1.108 64.020 63.100 -0.314 0.000 0.769 30 P CB 0.096 31.684 31.700 -0.187 0.000 0.769 31 L N -2.749 118.284 121.223 -0.317 0.000 2.600 31 L HA 0.169 4.508 4.340 -0.002 0.000 0.213 31 L C 2.288 179.085 176.870 -0.122 0.000 1.045 31 L CA 0.216 54.970 54.840 -0.142 0.000 0.863 31 L CB -0.793 41.234 42.059 -0.053 0.000 1.189 31 L HN 0.143 nan 8.230 nan 0.000 0.484 32 W N 0.332 121.425 121.300 -0.345 0.000 2.584 32 W HA 0.001 4.660 4.660 -0.002 0.000 0.264 32 W C 1.849 178.184 176.519 -0.307 0.000 1.264 32 W CA 0.906 57.909 57.345 -0.570 0.000 1.306 32 W CB -0.949 27.662 29.460 -1.416 0.000 1.110 32 W HN 0.211 nan 8.180 nan 0.000 0.606 33 S N 0.825 116.202 115.700 -0.539 0.000 2.603 33 S HA -0.031 4.438 4.470 -0.002 0.000 0.229 33 S C 1.390 175.931 174.600 -0.098 0.000 0.972 33 S CA 0.422 58.418 58.200 -0.340 0.000 0.935 33 S CB -0.335 62.496 63.200 -0.614 0.000 0.769 33 S HN 0.123 nan 8.310 nan 0.000 0.536 34 K N 0.173 120.535 120.400 -0.064 0.000 2.374 34 K HA 0.280 4.599 4.320 -0.002 0.000 0.196 34 K C 1.177 177.817 176.600 0.066 0.000 1.023 34 K CA 0.122 56.406 56.287 -0.005 0.000 1.103 34 K CB 0.204 32.698 32.500 -0.010 0.000 0.848 34 K HN 0.388 nan 8.250 nan 0.000 0.528 35 Q N -1.120 118.762 119.800 0.137 0.000 2.322 35 Q HA 0.191 4.530 4.340 -0.002 0.000 0.250 35 Q C -0.338 175.859 176.000 0.329 0.000 0.853 35 Q CA 0.251 56.183 55.803 0.215 0.000 0.951 35 Q CB 0.869 29.771 28.738 0.274 0.000 1.114 35 Q HN 0.144 nan 8.270 nan 0.000 0.523 36 Y N -0.112 120.297 120.300 0.181 0.000 2.625 36 Y HA 0.284 4.833 4.550 -0.002 0.000 0.338 36 Y C -0.970 175.071 175.900 0.236 0.000 1.123 36 Y CA -1.303 56.941 58.100 0.240 0.000 1.046 36 Y CB 1.341 40.037 38.460 0.393 0.000 1.299 36 Y HN -0.112 nan 8.280 nan 0.000 0.464 37 N N 1.387 120.228 118.700 0.234 0.000 2.498 37 N HA 0.642 5.381 4.740 -0.002 0.000 0.287 37 N C -1.317 174.398 175.510 0.341 0.000 1.097 37 N CA -0.494 52.679 53.050 0.205 0.000 0.973 37 N CB 1.586 40.109 38.487 0.059 0.000 1.153 37 N HN 0.624 nan 8.380 nan 0.000 0.472 38 A N 1.542 124.521 122.820 0.266 0.000 2.293 38 A HA 0.362 4.681 4.320 -0.002 0.000 0.312 38 A C 0.355 178.045 177.584 0.177 0.000 1.309 38 A CA -0.924 51.292 52.037 0.298 0.000 0.839 38 A CB -0.181 19.005 19.000 0.309 0.000 1.155 38 A HN 0.801 nan 8.150 nan 0.000 0.501 39 N N 1.566 120.368 118.700 0.172 0.000 2.253 39 N HA -0.112 4.628 4.740 -0.002 0.000 0.250 39 N C 0.507 176.083 175.510 0.111 0.000 1.292 39 N CA 0.678 53.800 53.050 0.120 0.000 0.871 39 N CB 0.289 38.847 38.487 0.119 0.000 1.013 39 N HN 0.596 nan 8.380 nan 0.000 0.457 40 E N -1.325 118.927 120.200 0.087 0.000 2.474 40 E HA 0.095 4.444 4.350 -0.002 0.000 0.195 40 E C 0.576 177.227 176.600 0.085 0.000 1.039 40 E CA -0.178 56.268 56.400 0.076 0.000 0.881 40 E CB 0.212 29.944 29.700 0.053 0.000 0.970 40 E HN 0.390 nan 8.360 nan 0.000 0.486 41 R N 0.080 120.641 120.500 0.103 0.000 2.300 41 R HA 0.095 4.434 4.340 -0.002 0.000 0.199 41 R C 0.668 177.047 176.300 0.133 0.000 0.920 41 R CA 0.263 56.425 56.100 0.102 0.000 1.046 41 R CB -0.338 30.022 30.300 0.100 0.000 0.984 41 R HN 0.250 nan 8.270 nan 0.000 0.493 42 N N 0.759 119.559 118.700 0.167 0.000 2.952 42 N HA -0.169 4.570 4.740 -0.002 0.000 0.245 42 N C -0.952 174.716 175.510 0.263 0.000 1.029 42 N CA 0.218 53.414 53.050 0.244 0.000 0.870 42 N CB -0.375 38.243 38.487 0.218 0.000 1.121 42 N HN 0.332 nan 8.380 nan 0.000 0.559 43 Q N 1.300 121.231 119.800 0.219 0.000 2.222 43 Q HA 0.611 4.950 4.340 -0.002 0.000 0.252 43 Q C 0.282 176.434 176.000 0.253 0.000 0.926 43 Q CA -0.362 55.568 55.803 0.211 0.000 0.899 43 Q CB 1.800 30.648 28.738 0.183 0.000 1.250 43 Q HN 0.423 nan 8.270 nan 0.000 0.441 44 I N -1.261 119.466 120.570 0.261 0.000 2.648 44 I HA 0.517 4.686 4.170 -0.002 0.000 0.304 44 I C -0.699 175.608 176.117 0.316 0.000 1.009 44 I CA -1.124 60.393 61.300 0.362 0.000 1.114 44 I CB 1.778 40.052 38.000 0.457 0.000 1.293 44 I HN 0.436 nan 8.210 nan 0.000 0.449 45 N N 5.511 124.421 118.700 0.350 0.000 2.411 45 N HA 0.382 5.121 4.740 -0.002 0.000 0.259 45 N C -1.388 174.308 175.510 0.310 0.000 1.103 45 N CA -0.222 52.987 53.050 0.265 0.000 0.954 45 N CB 0.585 39.175 38.487 0.173 0.000 1.085 45 N HN 0.663 nan 8.380 nan 0.000 0.485 46 L N 5.627 126.986 121.223 0.228 0.000 2.324 46 L HA 0.480 4.819 4.340 -0.002 0.000 0.274 46 L C -2.158 174.844 176.870 0.220 0.000 1.012 46 L CA -1.942 53.036 54.840 0.230 0.000 0.859 46 L CB 1.743 43.881 42.059 0.131 0.000 1.224 46 L HN 0.421 nan 8.230 nan 0.000 0.429 47 P HA 0.113 nan 4.420 nan 0.000 0.272 47 P C -0.096 177.179 177.300 -0.040 0.000 1.240 47 P CA -0.183 62.981 63.100 0.107 0.000 0.791 47 P CB 0.696 32.345 31.700 -0.085 0.000 0.978 48 T N -2.922 111.544 114.554 -0.147 0.000 3.585 48 T HA 0.287 4.636 4.350 -0.002 0.000 0.252 48 T C -0.525 173.691 174.700 -0.806 0.000 1.382 48 T CA -0.546 61.105 62.100 -0.749 0.000 1.584 48 T CB -1.196 67.475 68.868 -0.329 0.000 0.892 48 T HN 0.190 nan 8.240 nan 0.000 0.671 49 H N 2.467 120.963 119.070 -0.957 0.000 2.969 49 H HA 0.393 4.948 4.556 -0.002 0.000 0.269 49 H C -2.560 172.620 175.328 -0.246 0.000 1.223 49 H CA -1.892 53.900 56.048 -0.426 0.000 1.400 49 H CB 0.238 29.897 29.762 -0.172 0.000 1.500 49 H HN 0.333 nan 8.280 nan 0.000 0.486 50 P HA -0.016 nan 4.420 nan 0.000 0.267 50 P C 0.003 177.414 177.300 0.185 0.000 1.200 50 P CA 0.209 63.457 63.100 0.247 0.000 0.772 50 P CB 0.792 32.588 31.700 0.161 0.000 0.855 51 I N 2.939 123.593 120.570 0.139 0.000 2.331 51 I HA 0.220 4.389 4.170 -0.002 0.000 0.292 51 I C 0.181 176.315 176.117 0.028 0.000 0.998 51 I CA -0.777 60.597 61.300 0.124 0.000 1.267 51 I CB 0.891 38.928 38.000 0.061 0.000 1.386 51 I HN 0.173 nan 8.210 nan 0.000 0.476 52 L N 8.802 130.031 121.223 0.011 0.000 2.264 52 L HA 0.548 4.887 4.340 -0.002 0.000 0.289 52 L C -0.678 176.145 176.870 -0.078 0.000 1.044 52 L CA 0.151 54.951 54.840 -0.066 0.000 0.807 52 L CB 0.599 42.576 42.059 -0.136 0.000 1.192 52 L HN 0.393 nan 8.230 nan 0.000 0.425 53 I N 5.210 125.733 120.570 -0.079 0.000 2.389 53 I HA 0.376 4.545 4.170 -0.002 0.000 0.288 53 I C -0.539 175.543 176.117 -0.059 0.000 0.999 53 I CA -0.519 60.734 61.300 -0.078 0.000 1.129 53 I CB 1.574 39.528 38.000 -0.077 0.000 1.288 53 I HN 0.581 nan 8.210 nan 0.000 0.444 54 Q N 5.202 124.962 119.800 -0.065 0.000 2.339 54 Q HA 0.355 4.695 4.340 -0.002 0.000 0.268 54 Q C -0.024 175.957 176.000 -0.030 0.000 1.027 54 Q CA -0.563 55.218 55.803 -0.036 0.000 0.759 54 Q CB 2.560 31.273 28.738 -0.042 0.000 1.244 54 Q HN 0.804 nan 8.270 nan 0.000 0.464 55 T N -1.638 112.916 114.554 -0.001 0.000 2.990 55 T HA 0.562 4.911 4.350 -0.002 0.000 0.296 55 T C 1.165 175.853 174.700 -0.020 0.000 1.189 55 T CA 0.189 62.286 62.100 -0.005 0.000 0.938 55 T CB 0.387 69.275 68.868 0.034 0.000 1.994 55 T HN 0.437 nan 8.240 nan 0.000 0.584 56 A N 0.074 122.875 122.820 -0.031 0.000 1.874 56 A HA 0.090 4.409 4.320 -0.002 0.000 0.214 56 A C 2.262 179.777 177.584 -0.115 0.000 1.189 56 A CA 0.965 52.966 52.037 -0.061 0.000 0.615 56 A CB -0.770 18.196 19.000 -0.057 0.000 0.830 56 A HN 0.820 nan 8.150 nan 0.000 0.443 57 Q N -2.467 117.212 119.800 -0.202 0.000 2.246 57 Q HA 0.259 4.598 4.340 -0.002 0.000 0.222 57 Q C -1.081 174.554 176.000 -0.607 0.000 0.851 57 Q CA -0.048 55.487 55.803 -0.447 0.000 0.945 57 Q CB 0.795 29.125 28.738 -0.679 0.000 1.122 57 Q HN 0.671 nan 8.270 nan 0.000 0.508 58 Y N 0.009 120.313 120.300 0.007 0.000 2.576 58 Y HA 0.408 4.957 4.550 -0.002 0.000 0.346 58 Y C -0.346 175.557 175.900 0.005 0.000 1.018 58 Y CA -1.453 56.661 58.100 0.024 0.000 1.050 58 Y CB 1.393 39.908 38.460 0.092 0.000 1.280 58 Y HN -0.134 nan 8.280 nan 0.000 0.474 59 N N 2.774 121.590 118.700 0.193 0.000 2.442 59 N HA 0.546 5.285 4.740 -0.002 0.000 0.274 59 N C -1.500 174.039 175.510 0.048 0.000 1.002 59 N CA -0.391 52.702 53.050 0.072 0.000 0.910 59 N CB 1.884 40.391 38.487 0.034 0.000 1.244 59 N HN 0.497 nan 8.380 nan 0.000 0.492 60 L N 1.661 122.885 121.223 0.002 0.000 2.319 60 L HA 0.669 5.008 4.340 -0.002 0.000 0.267 60 L C -0.455 176.346 176.870 -0.116 0.000 1.011 60 L CA -1.039 53.776 54.840 -0.042 0.000 0.818 60 L CB 1.945 43.975 42.059 -0.048 0.000 1.316 60 L HN 0.232 nan 8.230 nan 0.000 0.432 61 I N 2.651 123.113 120.570 -0.180 0.000 2.534 61 I HA 0.380 4.549 4.170 -0.002 0.000 0.288 61 I C -0.276 175.740 176.117 -0.168 0.000 1.077 61 I CA -0.353 60.824 61.300 -0.205 0.000 1.051 61 I CB 2.368 40.136 38.000 -0.387 0.000 1.234 61 I HN 0.489 nan 8.210 nan 0.000 0.425 62 I N 6.055 126.565 120.570 -0.100 0.000 2.301 62 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 62 I C -0.417 175.668 176.117 -0.054 0.000 1.046 62 I CA -0.024 61.228 61.300 -0.080 0.000 1.282 62 I CB 0.308 38.263 38.000 -0.074 0.000 1.409 62 I HN 0.547 nan 8.210 nan 0.000 0.484 63 D N 4.565 124.917 120.400 -0.080 0.000 10.579 63 D HA -0.196 4.443 4.640 -0.002 0.000 0.361 63 D C -0.002 176.308 176.300 0.016 0.000 3.052 63 D CA 0.909 54.871 54.000 -0.064 0.000 2.480 63 D CB -0.117 40.563 40.800 -0.200 0.000 1.162 63 D HN 0.694 nan 8.370 nan 0.000 0.997 64 A N 0.040 122.897 122.820 0.062 0.000 2.635 64 A HA 0.641 4.960 4.320 -0.002 0.000 0.279 64 A C 1.058 178.723 177.584 0.135 0.000 1.122 64 A CA 1.538 53.651 52.037 0.127 0.000 0.965 64 A CB 0.122 19.221 19.000 0.165 0.000 1.221 64 A HN 1.835 nan 8.150 nan 0.000 0.566 65 G N 0.481 109.367 108.800 0.143 0.000 2.750 65 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.228 65 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.228 65 G C 0.738 175.660 174.900 0.036 0.000 1.367 65 G CA 0.010 45.142 45.100 0.053 0.000 0.871 65 G HN 1.251 nan 8.290 nan 0.000 0.560 66 I N -0.751 119.838 120.570 0.031 0.000 3.684 66 I HA 0.481 4.650 4.170 -0.002 0.000 0.304 66 I C 1.486 177.687 176.117 0.140 0.000 1.278 66 I CA 0.865 62.229 61.300 0.108 0.000 1.272 66 I CB -0.811 37.280 38.000 0.152 0.000 1.029 66 I HN 2.353 nan 8.210 nan 0.000 0.458 67 G N 2.508 111.367 108.800 0.098 0.000 2.593 67 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.237 67 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.237 67 G C -0.663 174.295 174.900 0.097 0.000 1.312 67 G CA -0.144 45.016 45.100 0.100 0.000 0.896 67 G HN 0.511 nan 8.290 nan 0.000 0.574 68 N N 1.331 120.089 118.700 0.097 0.000 2.504 68 N HA 0.491 5.230 4.740 -0.002 0.000 0.280 68 N C 0.726 176.295 175.510 0.097 0.000 1.052 68 N CA 0.586 53.691 53.050 0.092 0.000 0.887 68 N CB 1.308 39.838 38.487 0.072 0.000 1.323 68 N HN 2.269 nan 8.380 nan 0.000 0.509 69 G N 1.738 110.600 108.800 0.104 0.000 2.153 69 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.252 69 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.252 69 G C 1.125 176.095 174.900 0.115 0.000 0.994 69 G CA 0.208 45.367 45.100 0.097 0.000 0.698 69 G HN 0.418 nan 8.290 nan 0.000 0.521 70 K N -1.024 119.467 120.400 0.153 0.000 2.166 70 K HA 0.249 4.568 4.320 -0.002 0.000 0.201 70 K C 1.273 177.998 176.600 0.208 0.000 1.052 70 K CA 0.466 56.870 56.287 0.196 0.000 0.969 70 K CB -0.054 32.596 32.500 0.250 0.000 0.761 70 K HN 0.422 nan 8.250 nan 0.000 0.459 71 L N 1.838 123.196 121.223 0.224 0.000 2.371 71 L HA 0.079 4.418 4.340 -0.002 0.000 0.272 71 L C 0.933 177.856 176.870 0.088 0.000 1.124 71 L CA 0.029 54.986 54.840 0.194 0.000 0.816 71 L CB 1.145 43.385 42.059 0.302 0.000 1.129 71 L HN 0.085 nan 8.230 nan 0.000 0.448 72 S N 1.110 116.811 115.700 0.001 0.000 2.633 72 S HA 0.110 4.579 4.470 -0.002 0.000 0.257 72 S C 1.079 175.679 174.600 -0.000 0.000 1.265 72 S CA -0.062 58.126 58.200 -0.020 0.000 0.980 72 S CB 0.550 63.700 63.200 -0.083 0.000 1.017 72 S HN 0.636 nan 8.310 nan 0.000 0.577 73 E N 0.887 121.081 120.200 -0.011 0.000 2.038 73 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 73 E C 2.017 178.603 176.600 -0.024 0.000 1.000 73 E CA 2.009 58.407 56.400 -0.005 0.000 0.803 73 E CB -0.434 29.259 29.700 -0.011 0.000 0.750 73 E HN 0.747 nan 8.360 nan 0.000 0.448 74 K N -0.187 120.178 120.400 -0.058 0.000 2.009 74 K HA -0.237 4.082 4.320 -0.002 0.000 0.210 74 K C 2.320 178.835 176.600 -0.141 0.000 1.049 74 K CA 1.880 58.109 56.287 -0.097 0.000 0.929 74 K CB -0.135 32.294 32.500 -0.118 0.000 0.714 74 K HN 0.197 nan 8.250 nan 0.000 0.440 75 Q N 0.564 120.281 119.800 -0.139 0.000 2.061 75 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 75 Q C 2.303 178.313 176.000 0.016 0.000 0.984 75 Q CA 1.870 57.584 55.803 -0.147 0.000 0.846 75 Q CB -0.272 28.497 28.738 0.052 0.000 0.902 75 Q HN 0.327 nan 8.270 nan 0.000 0.421 76 L N 0.331 121.615 121.223 0.101 0.000 2.051 76 L HA -0.294 4.045 4.340 -0.002 0.000 0.214 76 L C 2.731 179.662 176.870 0.102 0.000 1.076 76 L CA 1.648 56.576 54.840 0.147 0.000 0.758 76 L CB -0.442 41.680 42.059 0.105 0.000 0.890 76 L HN 0.231 nan 8.230 nan 0.000 0.433 77 R N -0.093 120.418 120.500 0.018 0.000 2.062 77 R HA -0.100 4.239 4.340 -0.002 0.000 0.229 77 R C 2.073 178.352 176.300 -0.035 0.000 1.128 77 R CA 1.340 57.441 56.100 0.001 0.000 0.960 77 R CB -0.026 30.261 30.300 -0.022 0.000 0.855 77 R HN 0.389 nan 8.270 nan 0.000 0.432 78 N N -0.116 118.481 118.700 -0.172 0.000 2.331 78 N HA -0.110 4.629 4.740 -0.002 0.000 0.180 78 N C 0.536 175.923 175.510 -0.204 0.000 1.019 78 N CA 0.931 53.821 53.050 -0.267 0.000 0.881 78 N CB 0.037 38.231 38.487 -0.489 0.000 0.972 78 N HN 0.180 nan 8.380 nan 0.000 0.435 79 F N 0.304 120.329 119.950 0.125 0.000 2.645 79 F HA 0.338 4.864 4.527 -0.002 0.000 0.300 79 F C 1.491 177.396 175.800 0.176 0.000 1.115 79 F CA -0.845 57.270 58.000 0.193 0.000 1.355 79 F CB -0.552 38.617 39.000 0.282 0.000 1.026 79 F HN -0.091 nan 8.300 nan 0.000 0.536 80 G N 1.441 110.389 108.800 0.246 0.000 2.395 80 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.300 80 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.300 80 G C 0.032 175.051 174.900 0.199 0.000 0.998 80 G CA 0.117 45.332 45.100 0.192 0.000 1.046 80 G HN 0.170 nan 8.290 nan 0.000 0.513 81 V N 0.698 120.737 119.914 0.209 0.000 2.439 81 V HA 0.152 4.271 4.120 -0.002 0.000 0.271 81 V C 1.129 177.301 176.094 0.130 0.000 1.040 81 V CA 0.159 62.568 62.300 0.182 0.000 1.002 81 V CB 1.274 33.220 31.823 0.205 0.000 1.000 81 V HN 0.437 nan 8.190 nan 0.000 0.477 82 D N 3.176 123.642 120.400 0.110 0.000 2.269 82 D HA 0.038 4.677 4.640 -0.002 0.000 0.220 82 D C 0.749 177.097 176.300 0.080 0.000 0.962 82 D CA 0.746 54.799 54.000 0.090 0.000 0.884 82 D CB 0.667 41.517 40.800 0.084 0.000 1.023 82 D HN 0.826 nan 8.370 nan 0.000 0.484 83 E N 0.997 121.231 120.200 0.057 0.000 2.256 83 E HA 0.441 4.790 4.350 -0.002 0.000 0.268 83 E C -0.787 175.798 176.600 -0.026 0.000 0.877 83 E CA -0.646 55.772 56.400 0.030 0.000 0.757 83 E CB 2.363 32.054 29.700 -0.016 0.000 1.183 83 E HN -0.116 nan 8.360 nan 0.000 0.418 84 E N 1.134 121.349 120.200 0.025 0.000 2.376 84 E HA 0.126 4.475 4.350 -0.002 0.000 0.254 84 E C -0.144 176.407 176.600 -0.081 0.000 1.213 84 E CA -0.508 55.905 56.400 0.022 0.000 0.945 84 E CB 1.060 30.815 29.700 0.091 0.000 1.057 84 E HN 0.520 nan 8.360 nan 0.000 0.479 85 S N -0.258 115.422 115.700 -0.032 0.000 2.561 85 S HA -0.101 4.368 4.470 -0.002 0.000 0.294 85 S C -0.030 174.631 174.600 0.101 0.000 1.294 85 S CA 0.397 58.565 58.200 -0.054 0.000 1.055 85 S CB 0.034 63.242 63.200 0.013 0.000 0.819 85 S HN 0.509 nan 8.310 nan 0.000 0.503 86 H N 3.624 122.677 119.070 -0.029 0.000 2.649 86 H HA 0.301 4.856 4.556 -0.002 0.000 0.258 86 H C 1.356 176.677 175.328 -0.012 0.000 1.165 86 H CA -0.207 55.829 56.048 -0.020 0.000 1.006 86 H CB 0.207 29.953 29.762 -0.027 0.000 1.743 86 H HN 0.618 nan 8.280 nan 0.000 0.609 87 I N 1.052 121.682 120.570 0.101 0.000 2.194 87 I HA -0.315 3.854 4.170 -0.002 0.000 0.246 87 I C 1.598 177.770 176.117 0.092 0.000 1.093 87 I CA 1.265 62.623 61.300 0.095 0.000 1.355 87 I CB 0.107 38.177 38.000 0.118 0.000 1.046 87 I HN 0.287 nan 8.210 nan 0.000 0.413 88 I N 1.208 121.808 120.570 0.050 0.000 2.142 88 I HA -0.276 3.893 4.170 -0.002 0.000 0.240 88 I C 2.870 179.007 176.117 0.033 0.000 1.078 88 I CA 1.763 63.076 61.300 0.022 0.000 1.343 88 I CB -2.099 35.896 38.000 -0.010 0.000 1.046 88 I HN 0.302 nan 8.210 nan 0.000 0.405 89 A N 0.992 123.827 122.820 0.025 0.000 1.851 89 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 89 A C 2.041 179.630 177.584 0.008 0.000 1.195 89 A CA 2.314 54.349 52.037 -0.002 0.000 0.622 89 A CB -1.029 17.951 19.000 -0.033 0.000 0.831 89 A HN 0.365 nan 8.150 nan 0.000 0.444 90 D N -0.152 120.274 120.400 0.044 0.000 2.172 90 D HA -0.160 4.480 4.640 -0.002 0.000 0.196 90 D C 1.807 178.187 176.300 0.134 0.000 0.999 90 D CA 1.132 55.166 54.000 0.056 0.000 0.856 90 D CB -0.296 40.557 40.800 0.088 0.000 0.934 90 D HN 0.452 nan 8.370 nan 0.000 0.453 91 L N 0.086 121.398 121.223 0.149 0.000 2.056 91 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 91 L C 2.443 179.404 176.870 0.152 0.000 1.078 91 L CA 0.998 55.959 54.840 0.202 0.000 0.749 91 L CB -0.388 41.766 42.059 0.159 0.000 0.901 91 L HN 0.023 nan 8.230 nan 0.000 0.433 92 A N 0.168 123.022 122.820 0.057 0.000 1.908 92 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 92 A C 1.861 179.408 177.584 -0.061 0.000 1.181 92 A CA 1.775 53.815 52.037 0.005 0.000 0.627 92 A CB -0.633 18.355 19.000 -0.019 0.000 0.818 92 A HN 0.456 nan 8.150 nan 0.000 0.445 93 N N -1.299 117.309 118.700 -0.153 0.000 2.651 93 N HA -0.129 4.610 4.740 -0.002 0.000 0.193 93 N C -0.179 174.987 175.510 -0.573 0.000 1.149 93 N CA 1.014 53.843 53.050 -0.370 0.000 0.933 93 N CB -0.345 37.843 38.487 -0.498 0.000 0.974 93 N HN 0.730 nan 8.380 nan 0.000 0.448 94 Y N 0.201 120.446 120.300 -0.091 0.000 2.719 94 Y HA 0.145 4.694 4.550 -0.002 0.000 0.251 94 Y C 0.443 176.315 175.900 -0.047 0.000 1.159 94 Y CA -0.751 57.296 58.100 -0.088 0.000 1.166 94 Y CB -0.379 38.023 38.460 -0.097 0.000 1.219 94 Y HN 0.120 nan 8.280 nan 0.000 0.551 95 N N -0.139 118.588 118.700 0.045 0.000 2.693 95 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 95 N C -1.177 174.368 175.510 0.059 0.000 1.119 95 N CA 0.717 53.788 53.050 0.035 0.000 0.717 95 N CB -1.712 36.789 38.487 0.024 0.000 1.071 95 N HN 0.421 nan 8.380 nan 0.000 0.555 96 L N 0.696 121.973 121.223 0.090 0.000 2.346 96 L HA 0.521 4.860 4.340 -0.002 0.000 0.276 96 L C 0.944 177.865 176.870 0.084 0.000 1.006 96 L CA -0.568 54.325 54.840 0.089 0.000 0.817 96 L CB 2.004 44.127 42.059 0.108 0.000 1.272 96 L HN 0.283 nan 8.230 nan 0.000 0.421 97 T N -1.374 113.224 114.554 0.074 0.000 2.949 97 T HA 0.454 4.803 4.350 -0.002 0.000 0.287 97 T C -2.225 172.535 174.700 0.099 0.000 1.034 97 T CA -2.017 60.123 62.100 0.066 0.000 1.018 97 T CB 1.894 70.787 68.868 0.042 0.000 1.135 97 T HN 0.251 nan 8.240 nan 0.000 0.532 98 P HA 0.099 nan 4.420 nan 0.000 0.228 98 P C 0.660 178.050 177.300 0.149 0.000 1.151 98 P CA 0.772 63.916 63.100 0.073 0.000 0.770 98 P CB 0.027 31.623 31.700 -0.173 0.000 0.786 99 K N -1.161 119.298 120.400 0.098 0.000 2.374 99 K HA 0.066 4.385 4.320 -0.002 0.000 0.196 99 K C 0.350 177.001 176.600 0.086 0.000 1.023 99 K CA 0.310 56.652 56.287 0.092 0.000 1.103 99 K CB 0.197 32.733 32.500 0.061 0.000 0.848 99 K HN 0.050 nan 8.250 nan 0.000 0.528 100 D N 0.387 120.844 120.400 0.096 0.000 2.379 100 D HA 0.052 4.691 4.640 -0.002 0.000 0.208 100 D C 0.198 176.536 176.300 0.063 0.000 1.065 100 D CA 0.128 54.169 54.000 0.068 0.000 0.848 100 D CB 0.496 41.331 40.800 0.059 0.000 0.949 100 D HN 0.005 nan 8.370 nan 0.000 0.509 101 I N 2.124 122.749 120.570 0.092 0.000 2.505 101 I HA -0.024 4.145 4.170 -0.002 0.000 0.287 101 I C 1.065 177.157 176.117 -0.041 0.000 1.104 101 I CA 0.350 61.658 61.300 0.014 0.000 1.387 101 I CB 0.760 38.739 38.000 -0.035 0.000 1.404 101 I HN -0.125 nan 8.210 nan 0.000 0.528 102 D N 5.472 125.831 120.400 -0.068 0.000 2.240 102 D HA -0.026 4.613 4.640 -0.002 0.000 0.206 102 D C -0.309 175.690 176.300 -0.503 0.000 0.963 102 D CA 1.351 55.221 54.000 -0.216 0.000 0.863 102 D CB 0.450 41.209 40.800 -0.069 0.000 0.973 102 D HN 0.387 nan 8.370 nan 0.000 0.501 103 Y N -0.385 119.809 120.300 -0.176 0.000 2.470 103 Y HA 0.348 4.897 4.550 -0.002 0.000 0.341 103 Y C -0.501 175.191 175.900 -0.347 0.000 1.021 103 Y CA -0.884 57.067 58.100 -0.248 0.000 1.025 103 Y CB 2.304 40.625 38.460 -0.231 0.000 1.266 103 Y HN -0.422 nan 8.280 nan 0.000 0.448 104 V N 5.492 125.241 119.914 -0.275 0.000 2.376 104 V HA 0.455 4.574 4.120 -0.002 0.000 0.287 104 V C -0.237 175.739 176.094 -0.196 0.000 1.015 104 V CA -0.632 61.435 62.300 -0.388 0.000 0.834 104 V CB 0.891 32.288 31.823 -0.710 0.000 1.001 104 V HN 0.618 nan 8.190 nan 0.000 0.428 111 F N 1.474 121.142 119.950 -0.469 0.000 2.120 111 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 111 F C 1.889 177.473 175.800 -0.360 0.000 1.095 111 F CA 1.746 59.328 58.000 -0.696 0.000 1.249 111 F CB -0.326 37.578 39.000 -1.828 0.000 0.995 111 F HN 0.502 nan 8.300 nan 0.000 0.480 112 D N -0.914 118.554 120.400 -1.552 0.000 2.392 112 D HA -0.189 4.450 4.640 -0.002 0.000 0.228 112 D C 0.896 176.916 176.300 -0.466 0.000 1.003 112 D CA 1.400 54.822 54.000 -0.964 0.000 0.917 112 D CB -0.897 39.351 40.800 -0.921 0.000 0.890 112 D HN 0.551 nan 8.370 nan 0.000 0.532 113 H N -0.680 118.184 119.070 -0.343 0.000 3.017 113 H HA 0.515 5.070 4.556 -0.002 0.000 0.255 113 H C 1.546 176.762 175.328 -0.188 0.000 0.990 113 H CA 0.715 56.604 56.048 -0.266 0.000 1.205 113 H CB 0.981 30.428 29.762 -0.525 0.000 1.460 113 H HN 0.246 nan 8.280 nan 0.000 0.478 114 A N 0.257 123.038 122.820 -0.064 0.000 2.312 114 A HA 0.548 4.867 4.320 -0.002 0.000 0.215 114 A C 2.078 179.677 177.584 0.026 0.000 1.256 114 A CA 0.581 52.584 52.037 -0.056 0.000 0.966 114 A CB -0.218 18.707 19.000 -0.126 0.000 1.053 114 A HN 0.276 nan 8.150 nan 0.000 0.510 115 A N 0.300 123.163 122.820 0.071 0.000 1.958 115 A HA -0.014 4.305 4.320 -0.002 0.000 0.221 115 A C 2.132 179.811 177.584 0.159 0.000 1.178 115 A CA 1.989 54.137 52.037 0.186 0.000 0.642 115 A CB -1.198 17.957 19.000 0.259 0.000 0.816 115 A HN 0.931 nan 8.150 nan 0.000 0.453 116 G N -1.016 107.853 108.800 0.114 0.000 2.776 116 G HA2 0.141 4.100 3.960 -0.002 0.000 0.209 116 G HA3 0.141 4.100 3.960 -0.002 0.000 0.209 116 G C 1.217 176.190 174.900 0.120 0.000 1.145 116 G CA 0.433 45.603 45.100 0.116 0.000 0.791 116 G HN 0.460 nan 8.290 nan 0.000 0.530 117 L N 0.478 121.744 121.223 0.072 0.000 2.217 117 L HA 0.126 4.465 4.340 -0.002 0.000 0.211 117 L C 1.598 178.497 176.870 0.049 0.000 1.107 117 L CA 1.101 55.951 54.840 0.017 0.000 0.783 117 L CB -0.212 41.625 42.059 -0.369 0.000 0.919 117 L HN 0.362 nan 8.230 nan 0.000 0.442 118 T N -3.977 110.637 114.554 0.100 0.000 2.896 118 T HA 0.461 4.811 4.350 -0.002 0.000 0.297 118 T C -0.812 173.954 174.700 0.111 0.000 1.108 118 T CA -1.075 61.100 62.100 0.124 0.000 1.004 118 T CB 2.368 71.379 68.868 0.238 0.000 1.159 118 T HN 0.042 nan 8.240 nan 0.000 0.499 119 D N 0.348 120.807 120.400 0.099 0.000 2.511 119 D HA 0.373 5.012 4.640 -0.002 0.000 0.276 119 D C 0.192 176.573 176.300 0.134 0.000 1.220 119 D CA -0.749 53.313 54.000 0.103 0.000 1.077 119 D CB 0.232 41.088 40.800 0.093 0.000 1.126 119 D HN 0.756 nan 8.370 nan 0.000 0.583 120 Q N -1.372 118.499 119.800 0.117 0.000 2.471 120 Q HA 0.421 4.760 4.340 -0.002 0.000 0.223 120 Q C 0.365 176.437 176.000 0.119 0.000 1.045 120 Q CA -0.213 55.659 55.803 0.115 0.000 0.956 120 Q CB 0.416 29.208 28.738 0.090 0.000 1.249 120 Q HN 0.747 nan 8.270 nan 0.000 0.549 121 A N 0.027 122.911 122.820 0.107 0.000 2.952 121 A HA -0.190 4.129 4.320 -0.002 0.000 0.252 121 A C 1.213 178.880 177.584 0.137 0.000 1.323 121 A CA 0.823 52.921 52.037 0.100 0.000 0.957 121 A CB -2.531 16.520 19.000 0.084 0.000 1.130 121 A HN 1.673 nan 8.150 nan 0.000 0.799 122 G N -1.302 107.594 108.800 0.161 0.000 2.439 122 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.305 122 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.305 122 G C 0.637 175.676 174.900 0.231 0.000 0.966 122 G CA 2.006 47.223 45.100 0.196 0.000 0.890 122 G HN 1.725 nan 8.290 nan 0.000 0.513 123 H N 0.093 119.227 119.070 0.108 0.000 2.780 123 H HA 0.282 4.837 4.556 -0.002 0.000 0.301 123 H C 1.090 176.498 175.328 0.133 0.000 1.020 123 H CA 1.429 57.533 56.048 0.095 0.000 1.110 123 H CB 0.127 29.931 29.762 0.070 0.000 1.504 123 H HN 1.350 nan 8.280 nan 0.000 0.728 124 A N 0.546 123.207 122.820 -0.263 0.000 1.164 124 A HA 0.214 4.533 4.320 -0.002 0.000 0.207 124 A C -0.919 176.453 177.584 -0.354 0.000 0.935 124 A CA -0.648 51.260 52.037 -0.215 0.000 0.636 124 A CB -0.671 18.282 19.000 -0.079 0.000 0.522 124 A HN 0.337 nan 8.150 nan 0.000 0.322 125 I N 1.981 122.444 120.570 -0.178 0.000 2.882 125 I HA 0.368 4.537 4.170 -0.002 0.000 0.286 125 I C 1.138 177.143 176.117 -0.186 0.000 1.139 125 I CA 0.317 61.419 61.300 -0.330 0.000 1.379 125 I CB -0.652 37.065 38.000 -0.471 0.000 1.410 125 I HN 0.952 nan 8.210 nan 0.000 0.594 126 F N 0.985 120.941 119.950 0.010 0.000 2.975 126 F HA -0.194 4.332 4.527 -0.002 0.000 0.319 126 F C 0.931 176.785 175.800 0.091 0.000 0.976 126 F CA 0.010 58.041 58.000 0.050 0.000 1.072 126 F CB -1.357 37.686 39.000 0.072 0.000 1.165 126 F HN 0.593 nan 8.300 nan 0.000 0.758 127 E N -0.006 120.283 120.200 0.148 0.000 2.374 127 E HA 0.342 4.691 4.350 -0.002 0.000 0.260 127 E C 0.891 177.577 176.600 0.144 0.000 1.101 127 E CA -0.184 56.297 56.400 0.136 0.000 0.907 127 E CB 0.527 30.285 29.700 0.098 0.000 1.014 127 E HN 0.355 nan 8.360 nan 0.000 0.427 128 N N -1.553 117.217 118.700 0.117 0.000 2.980 128 N HA -0.167 4.572 4.740 -0.002 0.000 0.219 128 N C -0.935 174.588 175.510 0.022 0.000 0.883 128 N CA 1.422 54.511 53.050 0.066 0.000 1.018 128 N CB -1.233 37.288 38.487 0.056 0.000 1.041 128 N HN 0.705 nan 8.380 nan 0.000 0.592 129 A N 0.923 123.783 122.820 0.068 0.000 2.292 129 A HA 0.690 5.009 4.320 -0.002 0.000 0.319 129 A C 0.531 178.096 177.584 -0.032 0.000 1.206 129 A CA -0.427 51.564 52.037 -0.077 0.000 0.835 129 A CB 0.663 19.573 19.000 -0.150 0.000 1.164 129 A HN 0.220 nan 8.150 nan 0.000 0.505 130 I N 3.265 123.728 120.570 -0.179 0.000 2.496 130 I HA 0.094 4.263 4.170 -0.002 0.000 0.285 130 I C 0.060 176.200 176.117 0.039 0.000 1.080 130 I CA 0.192 61.495 61.300 0.004 0.000 1.404 130 I CB 0.418 38.416 38.000 -0.004 0.000 1.403 130 I HN 0.593 nan 8.210 nan 0.000 0.539 131 H N 6.060 125.179 119.070 0.081 0.000 2.556 131 H HA 0.320 4.875 4.556 -0.001 0.000 0.310 131 H C -0.772 174.593 175.328 0.062 0.000 1.057 131 H CA -0.663 55.430 56.048 0.075 0.000 1.264 131 H CB 1.584 31.414 29.762 0.115 0.000 1.404 131 H HN 0.231 nan 8.280 nan 0.000 0.462 132 V N 5.467 125.468 119.914 0.145 0.000 2.370 132 V HA 0.226 4.345 4.120 -0.002 0.000 0.279 132 V C 0.237 176.422 176.094 0.152 0.000 1.029 132 V CA -0.561 61.837 62.300 0.163 0.000 0.870 132 V CB 1.255 33.209 31.823 0.218 0.000 0.984 132 V HN 0.426 nan 8.190 nan 0.000 0.451 133 V N 4.176 124.160 119.914 0.117 0.000 2.876 133 V HA 0.497 4.616 4.120 -0.002 0.000 0.312 133 V C -0.358 175.719 176.094 -0.029 0.000 1.085 133 V CA -1.007 61.344 62.300 0.084 0.000 0.945 133 V CB 2.206 34.076 31.823 0.078 0.000 1.017 133 V HN 0.971 nan 8.190 nan 0.000 0.428 134 Q N 1.795 121.457 119.800 -0.230 0.000 2.293 134 Q HA 0.329 4.668 4.340 -0.002 0.000 0.251 134 Q C 0.891 176.587 176.000 -0.506 0.000 0.930 134 Q CA 0.305 55.584 55.803 -0.873 0.000 0.893 134 Q CB 1.118 29.136 28.738 -1.199 0.000 1.215 134 Q HN 0.681 nan 8.270 nan 0.000 0.425 135 Q N 2.293 121.763 119.800 -0.551 0.000 2.012 135 Q HA -0.296 4.043 4.340 -0.002 0.000 0.211 135 Q C 0.788 176.526 176.000 -0.437 0.000 1.009 135 Q CA 2.643 58.185 55.803 -0.436 0.000 0.866 135 Q CB -0.030 28.462 28.738 -0.410 0.000 0.945 135 Q HN 0.926 nan 8.270 nan 0.000 0.414 136 D N -0.479 119.738 120.400 -0.305 0.000 2.182 136 D HA -0.186 4.453 4.640 -0.002 0.000 0.201 136 D C 1.783 178.110 176.300 0.045 0.000 0.986 136 D CA 1.305 55.290 54.000 -0.025 0.000 0.847 136 D CB -0.131 40.803 40.800 0.222 0.000 0.942 136 D HN 0.320 nan 8.370 nan 0.000 0.467 137 E N 0.637 120.808 120.200 -0.049 0.000 2.150 137 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 137 E C 1.819 178.451 176.600 0.054 0.000 0.985 137 E CA 0.785 57.206 56.400 0.036 0.000 0.814 137 E CB -0.352 29.343 29.700 -0.008 0.000 0.752 137 E HN 0.451 nan 8.360 nan 0.000 0.466 138 W N 0.256 121.487 121.300 -0.115 0.000 2.453 138 W HA -0.079 4.580 4.660 -0.001 0.000 0.289 138 W C 1.414 177.982 176.519 0.082 0.000 1.215 138 W CA 1.408 58.739 57.345 -0.024 0.000 1.297 138 W CB -0.422 28.993 29.460 -0.076 0.000 1.113 138 W HN 0.267 nan 8.180 nan 0.000 0.551 139 H N -0.071 119.020 119.070 0.035 0.000 2.353 139 H HA -0.186 4.369 4.556 -0.001 0.000 0.300 139 H C 2.182 177.410 175.328 -0.166 0.000 1.090 139 H CA 1.787 57.801 56.048 -0.057 0.000 1.327 139 H CB -0.069 29.712 29.762 0.032 0.000 1.383 139 H HN 0.191 nan 8.280 nan 0.000 0.508 140 E N 0.307 120.498 120.200 -0.016 0.000 2.107 140 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 140 E C 1.808 178.138 176.600 -0.450 0.000 0.982 140 E CA 0.345 56.664 56.400 -0.135 0.000 0.809 140 E CB 0.007 29.703 29.700 -0.006 0.000 0.756 140 E HN 0.318 nan 8.360 nan 0.000 0.459 141 F N 2.178 121.633 119.950 -0.825 0.000 2.095 141 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 141 F C 2.034 177.502 175.800 -0.553 0.000 1.104 141 F CA 1.841 59.254 58.000 -0.978 0.000 1.232 141 F CB -0.283 38.276 39.000 -0.734 0.000 0.987 141 F HN 0.059 nan 8.300 nan 0.000 0.475 142 I N -1.473 118.683 120.570 -0.691 0.000 3.564 142 I HA 0.298 4.467 4.170 -0.002 0.000 0.294 142 I C 0.755 176.660 176.117 -0.353 0.000 1.289 142 I CA 0.758 61.693 61.300 -0.608 0.000 1.325 142 I CB -0.681 37.006 38.000 -0.522 0.000 1.039 142 I HN 0.167 nan 8.210 nan 0.000 0.474 143 A N 1.867 124.519 122.820 -0.280 0.000 3.415 143 A HA 0.587 4.906 4.320 -0.002 0.000 0.244 143 A C -2.693 174.835 177.584 -0.094 0.000 0.988 143 A CA -0.938 51.005 52.037 -0.155 0.000 0.991 143 A CB -0.419 18.510 19.000 -0.118 0.000 1.240 143 A HN 0.111 nan 8.150 nan 0.000 0.541 144 P HA 0.123 nan 4.420 nan 0.000 0.269 144 P C -0.024 177.313 177.300 0.061 0.000 1.215 144 P CA -0.106 63.039 63.100 0.075 0.000 0.780 144 P CB 0.649 32.446 31.700 0.162 0.000 0.898 145 N N 1.624 120.380 118.700 0.094 0.000 2.604 145 N HA 0.192 4.931 4.740 -0.002 0.000 0.297 145 N C 1.251 176.795 175.510 0.056 0.000 1.266 145 N CA -0.745 52.338 53.050 0.056 0.000 0.961 145 N CB 1.015 39.532 38.487 0.050 0.000 1.166 145 N HN 0.324 nan 8.380 nan 0.000 0.601 146 I N -3.521 117.071 120.570 0.035 0.000 2.850 146 I HA -0.138 4.031 4.170 -0.002 0.000 0.266 146 I C 2.268 178.408 176.117 0.037 0.000 1.257 146 I CA 1.100 62.419 61.300 0.031 0.000 1.465 146 I CB -0.241 37.770 38.000 0.018 0.000 1.091 146 I HN 0.555 nan 8.210 nan 0.000 0.467 147 R N 0.840 121.363 120.500 0.040 0.000 2.221 147 R HA 0.131 4.470 4.340 -0.002 0.000 0.195 147 R C 1.914 178.232 176.300 0.029 0.000 0.956 147 R CA 0.828 56.947 56.100 0.032 0.000 1.064 147 R CB 0.094 30.402 30.300 0.014 0.000 1.049 147 R HN 0.272 nan 8.270 nan 0.000 0.534 148 S N 1.004 116.740 115.700 0.060 0.000 2.461 148 S HA 0.007 4.476 4.470 -0.002 0.000 0.228 148 S C 1.464 176.111 174.600 0.078 0.000 1.005 148 S CA 0.422 58.650 58.200 0.048 0.000 0.942 148 S CB 0.027 63.417 63.200 0.317 0.000 0.776 148 S HN 0.278 nan 8.310 nan 0.000 0.514 149 K N 1.863 122.338 120.400 0.124 0.000 2.173 149 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 149 K C 2.243 178.963 176.600 0.200 0.000 1.046 149 K CA 1.602 57.980 56.287 0.151 0.000 0.929 149 K CB -0.270 32.288 32.500 0.097 0.000 0.720 149 K HN 0.516 nan 8.250 nan 0.000 0.453 150 S N -0.647 115.141 115.700 0.147 0.000 2.402 150 S HA -0.111 4.358 4.470 -0.002 0.000 0.229 150 S C 1.787 176.585 174.600 0.331 0.000 1.021 150 S CA 1.656 59.992 58.200 0.227 0.000 0.974 150 S CB -0.303 62.992 63.200 0.157 0.000 0.800 150 S HN 0.451 nan 8.310 nan 0.000 0.484 151 T N -3.484 111.061 114.554 -0.015 0.000 2.971 151 T HA 0.316 4.665 4.350 -0.002 0.000 0.252 151 T C -0.267 174.177 174.700 -0.425 0.000 1.022 151 T CA -0.370 61.543 62.100 -0.312 0.000 0.980 151 T CB -0.312 68.145 68.868 -0.685 0.000 1.044 151 T HN 0.300 nan 8.240 nan 0.000 0.501 152 Y N 1.989 122.296 120.300 0.011 0.000 2.594 152 Y HA 0.476 5.025 4.550 -0.002 0.000 0.342 152 Y C -0.547 175.457 175.900 0.172 0.000 1.010 152 Y CA -2.537 55.625 58.100 0.103 0.000 1.270 152 Y CB -0.057 38.450 38.460 0.078 0.000 1.125 152 Y HN 0.225 nan 8.280 nan 0.000 0.513 153 W N 2.271 123.720 121.300 0.248 0.000 2.417 153 W HA 0.205 4.865 4.660 -0.001 0.000 0.317 153 W C 1.203 177.724 176.519 0.003 0.000 1.121 153 W CA -1.673 55.735 57.345 0.106 0.000 1.208 153 W CB 0.812 30.362 29.460 0.150 0.000 1.253 153 W HN 0.536 nan 8.180 nan 0.000 0.533 154 D N 2.007 122.505 120.400 0.163 0.000 2.178 154 D HA -0.197 4.442 4.640 -0.002 0.000 0.201 154 D C 1.870 178.258 176.300 0.147 0.000 0.980 154 D CA 1.555 55.578 54.000 0.038 0.000 0.842 154 D CB 0.317 41.118 40.800 0.003 0.000 0.948 154 D HN 0.430 nan 8.370 nan 0.000 0.472 155 K N -0.531 120.000 120.400 0.219 0.000 2.525 155 K HA 0.021 4.340 4.320 -0.002 0.000 0.192 155 K C 0.638 177.437 176.600 0.333 0.000 1.029 155 K CA 0.610 57.034 56.287 0.229 0.000 1.029 155 K CB -0.213 32.395 32.500 0.181 0.000 0.814 155 K HN 0.151 nan 8.250 nan 0.000 0.503 156 N N 0.620 119.583 118.700 0.439 0.000 2.214 156 N HA 0.058 4.797 4.740 -0.002 0.000 0.214 156 N C -0.701 175.220 175.510 0.685 0.000 1.132 156 N CA -0.312 53.063 53.050 0.541 0.000 0.856 156 N CB 0.490 39.344 38.487 0.613 0.000 1.020 156 N HN 0.149 nan 8.380 nan 0.000 0.509 157 K N 0.529 121.242 120.400 0.522 0.000 2.098 157 K HA 0.554 4.873 4.320 -0.002 0.000 0.257 157 K C 0.247 177.051 176.600 0.340 0.000 0.999 157 K CA -0.406 56.158 56.287 0.461 0.000 0.924 157 K CB 1.512 34.143 32.500 0.218 0.000 1.028 157 K HN 0.032 nan 8.250 nan 0.000 0.466 158 G N 0.481 109.294 108.800 0.022 0.000 2.441 158 G HA2 0.020 3.979 3.960 -0.002 0.000 0.294 158 G HA3 0.020 3.979 3.960 -0.002 0.000 0.294 158 G C -0.597 174.168 174.900 -0.225 0.000 1.393 158 G CA -0.686 44.425 45.100 0.017 0.000 0.796 158 G HN 0.511 nan 8.290 nan 0.000 0.494 159 D N -0.882 119.526 120.400 0.013 0.000 2.203 159 D HA -0.193 4.447 4.640 -0.002 0.000 0.199 159 D C 2.074 178.330 176.300 -0.072 0.000 0.997 159 D CA 2.569 56.581 54.000 0.021 0.000 0.863 159 D CB -0.277 40.624 40.800 0.169 0.000 0.928 159 D HN 0.545 nan 8.370 nan 0.000 0.458 160 Y N 0.229 120.462 120.300 -0.111 0.000 2.365 160 Y HA -0.192 4.357 4.550 -0.002 0.000 0.287 160 Y C 2.052 177.789 175.900 -0.272 0.000 1.162 160 Y CA 1.107 58.990 58.100 -0.361 0.000 1.260 160 Y CB -1.263 36.675 38.460 -0.869 0.000 0.976 160 Y HN -0.018 nan 8.280 nan 0.000 0.548 161 S N -0.202 115.125 115.700 -0.621 0.000 2.547 161 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 161 S C 1.289 175.769 174.600 -0.200 0.000 0.980 161 S CA 0.763 58.709 58.200 -0.422 0.000 0.941 161 S CB -0.579 62.434 63.200 -0.312 0.000 0.763 161 S HN 0.570 nan 8.310 nan 0.000 0.532 162 N N 1.720 120.349 118.700 -0.118 0.000 2.457 162 N HA 0.090 4.830 4.740 -0.002 0.000 0.180 162 N C 0.607 176.104 175.510 -0.023 0.000 1.050 162 N CA 0.696 53.717 53.050 -0.047 0.000 0.906 162 N CB -0.038 38.444 38.487 -0.008 0.000 0.968 162 N HN 0.578 nan 8.380 nan 0.000 0.445 163 K N 0.342 120.739 120.400 -0.004 0.000 2.758 163 K HA 0.199 4.518 4.320 -0.002 0.000 0.208 163 K C -0.585 176.047 176.600 0.054 0.000 1.091 163 K CA -0.396 55.919 56.287 0.046 0.000 1.059 163 K CB 0.635 33.203 32.500 0.114 0.000 0.801 163 K HN -0.063 nan 8.250 nan 0.000 0.470 164 L N 1.624 122.816 121.223 -0.051 0.000 2.371 164 L HA 0.335 4.674 4.340 -0.002 0.000 0.272 164 L C -0.670 176.124 176.870 -0.125 0.000 1.124 164 L CA 0.035 54.799 54.840 -0.125 0.000 0.816 164 L CB 0.517 42.334 42.059 -0.402 0.000 1.129 164 L HN 0.029 nan 8.230 nan 0.000 0.448 165 I N 5.616 126.122 120.570 -0.106 0.000 2.619 165 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 165 I C -0.635 175.384 176.117 -0.163 0.000 1.100 165 I CA -0.422 60.807 61.300 -0.118 0.000 1.043 165 I CB 1.907 39.883 38.000 -0.040 0.000 1.239 165 I HN 0.541 nan 8.210 nan 0.000 0.420 166 L N 5.640 126.735 121.223 -0.214 0.000 2.333 166 L HA 0.636 4.975 4.340 -0.002 0.000 0.269 166 L C -0.798 175.949 176.870 -0.206 0.000 1.010 166 L CA -0.829 53.883 54.840 -0.214 0.000 0.818 166 L CB 2.089 43.994 42.059 -0.256 0.000 1.306 166 L HN 0.537 nan 8.230 nan 0.000 0.430 167 F N -1.198 118.567 119.950 -0.309 0.000 2.613 167 F HA 0.554 5.080 4.527 -0.001 0.000 0.314 167 F C 0.267 175.937 175.800 -0.218 0.000 1.075 167 F CA -0.709 57.099 58.000 -0.320 0.000 0.945 167 F CB 1.324 40.126 39.000 -0.331 0.000 1.310 167 F HN 0.490 nan 8.300 nan 0.000 0.467 168 E N 1.111 121.167 120.200 -0.241 0.000 2.121 168 E HA 0.088 4.437 4.350 -0.002 0.000 0.194 168 E C 0.937 177.458 176.600 -0.132 0.000 0.940 168 E CA 0.313 56.532 56.400 -0.303 0.000 0.884 168 E CB 0.278 29.895 29.700 -0.139 0.000 0.874 168 E HN 0.726 nan 8.360 nan 0.000 0.471 169 K N 0.059 120.524 120.400 0.109 0.000 2.367 169 K HA 0.021 4.340 4.320 -0.002 0.000 0.198 169 K C -0.316 176.536 176.600 0.420 0.000 1.132 169 K CA 0.358 56.783 56.287 0.231 0.000 0.941 169 K CB 0.602 33.159 32.500 0.095 0.000 1.052 169 K HN 0.182 nan 8.250 nan 0.000 0.507 170 H N -2.518 116.781 119.070 0.383 0.000 3.079 170 H HA 0.520 5.076 4.556 -0.001 0.000 0.356 170 H C -1.775 173.573 175.328 0.033 0.000 1.221 170 H CA -1.257 54.857 56.048 0.111 0.000 1.185 170 H CB 0.840 30.640 29.762 0.064 0.000 1.882 170 H HN -0.082 nan 8.280 nan 0.000 0.543 171 F N 0.974 120.766 119.950 -0.264 0.000 2.622 171 F HA 0.394 4.920 4.527 -0.002 0.000 0.318 171 F C -1.535 174.100 175.800 -0.275 0.000 1.135 171 F CA -0.645 57.181 58.000 -0.289 0.000 1.015 171 F CB 2.441 41.097 39.000 -0.572 0.000 1.275 171 F HN 0.856 nan 8.300 nan 0.000 0.457 172 E N 7.474 127.319 120.200 -0.592 0.000 2.173 172 E HA 0.304 4.653 4.350 -0.002 0.000 0.249 172 E C -2.024 173.957 176.600 -1.032 0.000 0.923 172 E CA -1.969 54.033 56.400 -0.663 0.000 0.754 172 E CB 1.395 30.909 29.700 -0.310 0.000 1.177 172 E HN 0.406 nan 8.360 nan 0.000 0.430 173 P HA -0.159 nan 4.420 nan 0.000 0.215 173 P C 0.063 176.865 177.300 -0.831 0.000 1.157 173 P CA 0.959 63.293 63.100 -1.276 0.000 0.874 173 P CB 0.143 31.093 31.700 -1.250 0.000 0.790 174 V N -8.086 111.457 119.914 -0.618 0.000 3.049 174 V HA 0.595 4.714 4.120 -0.002 0.000 0.309 174 V C -3.051 172.903 176.094 -0.233 0.000 1.148 174 V CA -3.252 58.837 62.300 -0.350 0.000 0.990 174 V CB 1.438 33.097 31.823 -0.273 0.000 1.039 174 V HN -0.286 nan 8.190 nan 0.000 0.430 175 P HA 0.279 nan 4.420 nan 0.000 0.261 175 P C 1.090 178.330 177.300 -0.100 0.000 1.173 175 P CA 2.242 65.285 63.100 -0.094 0.000 0.760 175 P CB 0.548 32.222 31.700 -0.042 0.000 0.783 176 G N 2.888 111.626 108.800 -0.103 0.000 2.299 176 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.237 176 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.237 176 G C 0.098 174.928 174.900 -0.117 0.000 1.027 176 G CA -0.349 44.695 45.100 -0.095 0.000 0.619 176 G HN 0.501 nan 8.290 nan 0.000 0.513 177 I N 2.014 122.483 120.570 -0.168 0.000 2.304 177 I HA 0.498 4.667 4.170 -0.002 0.000 0.291 177 I C 0.517 176.486 176.117 -0.247 0.000 1.018 177 I CA -0.221 60.959 61.300 -0.200 0.000 1.260 177 I CB 0.884 38.733 38.000 -0.251 0.000 1.390 177 I HN 0.185 nan 8.210 nan 0.000 0.475 181 H N 2.517 121.764 119.070 0.295 0.000 2.975 181 H HA 0.167 4.722 4.556 -0.002 0.000 0.303 181 H C 0.585 175.943 175.328 0.050 0.000 1.023 181 H CA 0.954 57.082 56.048 0.134 0.000 1.473 181 H CB 1.034 30.794 29.762 -0.002 0.000 1.498 181 H HN 0.742 nan 8.280 nan 0.000 0.549 182 S N 3.189 119.019 115.700 0.217 0.000 2.527 182 S HA 0.283 4.752 4.470 -0.002 0.000 0.227 182 S C 1.200 175.761 174.600 -0.066 0.000 1.059 182 S CA 0.371 58.593 58.200 0.038 0.000 0.919 182 S CB 0.387 63.678 63.200 0.152 0.000 0.805 182 S HN 1.101 nan 8.310 nan 0.000 0.500 183 G N 0.948 109.809 108.800 0.102 0.000 2.598 183 G HA2 0.228 4.187 3.960 -0.002 0.000 0.244 183 G HA3 0.228 4.187 3.960 -0.002 0.000 0.244 183 G C 0.881 175.833 174.900 0.085 0.000 1.302 183 G CA 0.324 45.455 45.100 0.052 0.000 0.903 183 G HN 1.848 nan 8.290 nan 0.000 0.575 184 G N -1.666 107.201 108.800 0.111 0.000 4.951 184 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.295 184 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.295 184 G C 1.131 176.125 174.900 0.157 0.000 1.540 184 G CA 1.976 47.151 45.100 0.126 0.000 1.044 184 G HN 2.411 nan 8.290 nan 0.000 0.731 185 H N 2.392 121.402 119.070 -0.100 0.000 2.319 185 H HA 0.291 4.846 4.556 -0.002 0.000 0.299 185 H C 1.643 177.011 175.328 0.067 0.000 1.092 185 H CA 2.839 58.804 56.048 -0.138 0.000 1.302 185 H CB -0.203 29.236 29.762 -0.539 0.000 1.373 185 H HN 1.078 nan 8.280 nan 0.000 0.497 186 S N -2.008 113.764 115.700 0.120 0.000 2.546 186 S HA 0.144 4.613 4.470 -0.002 0.000 0.274 186 S C 0.474 175.318 174.600 0.406 0.000 1.121 186 S CA -0.531 57.832 58.200 0.271 0.000 0.887 186 S CB 0.605 63.962 63.200 0.262 0.000 1.094 186 S HN 0.180 nan 8.310 nan 0.000 0.474 187 F N 3.169 123.327 119.950 0.348 0.000 2.111 187 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 187 F C 1.904 177.859 175.800 0.258 0.000 1.088 187 F CA 2.507 60.636 58.000 0.216 0.000 1.243 187 F CB -0.596 38.503 39.000 0.165 0.000 0.996 187 F HN 0.859 nan 8.300 nan 0.000 0.483 188 G N -1.174 107.722 108.800 0.160 0.000 3.609 188 G HA2 0.006 3.965 3.960 -0.002 0.000 0.280 188 G HA3 0.006 3.965 3.960 -0.002 0.000 0.280 188 G C 0.035 174.882 174.900 -0.088 0.000 1.155 188 G CA -0.276 44.697 45.100 -0.212 0.000 0.876 188 G HN 0.401 nan 8.290 nan 0.000 0.535 189 H N 0.918 120.018 119.070 0.050 0.000 2.897 189 H HA 0.222 4.777 4.556 -0.002 0.000 0.347 189 H C -0.701 174.684 175.328 0.095 0.000 1.068 189 H CA 0.936 57.002 56.048 0.030 0.000 1.426 189 H CB 0.942 30.696 29.762 -0.013 0.000 1.410 189 H HN 0.008 nan 8.280 nan 0.000 0.597 190 T N 6.616 120.935 114.554 -0.393 0.000 2.921 190 T HA 0.344 4.694 4.350 -0.002 0.000 0.297 190 T C 0.161 174.762 174.700 -0.165 0.000 1.013 190 T CA -0.680 61.379 62.100 -0.069 0.000 0.990 190 T CB 1.120 70.067 68.868 0.131 0.000 1.023 190 T HN 0.622 nan 8.240 nan 0.000 0.447 191 I N 0.735 121.313 120.570 0.014 0.000 2.793 191 I HA 0.808 4.977 4.170 -0.002 0.000 0.313 191 I C -1.017 175.091 176.117 -0.015 0.000 0.998 191 I CA -1.085 60.206 61.300 -0.014 0.000 1.140 191 I CB 1.216 39.251 38.000 0.059 0.000 1.327 191 I HN 0.551 nan 8.210 nan 0.000 0.491 192 I N 1.936 122.483 120.570 -0.038 0.000 2.686 192 I HA 0.485 4.654 4.170 -0.002 0.000 0.295 192 I C -0.563 175.516 176.117 -0.063 0.000 1.114 192 I CA -0.535 60.737 61.300 -0.047 0.000 1.038 192 I CB 2.515 40.490 38.000 -0.042 0.000 1.238 192 I HN 0.803 nan 8.210 nan 0.000 0.420 193 T N 2.368 116.890 114.554 -0.053 0.000 2.893 193 T HA 0.824 5.173 4.350 -0.002 0.000 0.291 193 T C -0.820 173.853 174.700 -0.044 0.000 1.028 193 T CA -0.656 61.432 62.100 -0.020 0.000 0.995 193 T CB 2.066 70.995 68.868 0.101 0.000 1.051 193 T HN 0.257 nan 8.240 nan 0.000 0.470 194 I N 1.646 122.185 120.570 -0.052 0.000 2.466 194 I HA 0.453 4.622 4.170 -0.002 0.000 0.289 194 I C -0.279 175.776 176.117 -0.103 0.000 1.026 194 I CA -0.477 60.771 61.300 -0.087 0.000 1.078 194 I CB 2.084 40.022 38.000 -0.103 0.000 1.249 194 I HN 0.731 nan 8.210 nan 0.000 0.429 195 E N 3.893 124.037 120.200 -0.094 0.000 2.256 195 E HA 0.732 5.081 4.350 -0.002 0.000 0.268 195 E C -1.232 175.316 176.600 -0.086 0.000 0.877 195 E CA -0.826 55.511 56.400 -0.104 0.000 0.757 195 E CB 2.445 32.099 29.700 -0.077 0.000 1.183 195 E HN 0.404 nan 8.360 nan 0.000 0.418 196 S N 2.176 117.824 115.700 -0.088 0.000 2.566 196 S HA 0.300 4.769 4.470 -0.002 0.000 0.273 196 S C -0.822 173.740 174.600 -0.063 0.000 1.157 196 S CA -0.301 57.858 58.200 -0.069 0.000 0.938 196 S CB 1.069 64.228 63.200 -0.068 0.000 1.087 196 S HN 0.644 nan 8.310 nan 0.000 0.474 197 Q N 1.098 120.868 119.800 -0.049 0.000 1.362 197 Q HA -0.207 4.132 4.340 -0.002 0.000 0.377 197 Q C 1.154 177.123 176.000 -0.051 0.000 0.972 197 Q CA 2.100 57.878 55.803 -0.042 0.000 0.658 197 Q CB -1.453 27.262 28.738 -0.038 0.000 4.537 197 Q HN 1.021 nan 8.270 nan 0.000 0.581 198 G N -0.056 108.715 108.800 -0.047 0.000 3.141 198 G HA2 0.132 4.091 3.960 -0.002 0.000 0.218 198 G HA3 0.132 4.091 3.960 -0.002 0.000 0.218 198 G C -0.691 174.159 174.900 -0.083 0.000 1.170 198 G CA 0.256 45.322 45.100 -0.057 0.000 0.769 198 G HN 0.280 nan 8.290 nan 0.000 0.546 199 D N 1.093 121.444 120.400 -0.082 0.000 2.264 199 D HA 0.364 5.003 4.640 -0.002 0.000 0.250 199 D C 0.044 176.233 176.300 -0.185 0.000 1.113 199 D CA 0.433 54.380 54.000 -0.088 0.000 0.871 199 D CB 1.544 42.313 40.800 -0.052 0.000 1.167 199 D HN 0.154 nan 8.370 nan 0.000 0.447 200 K N 0.828 121.057 120.400 -0.286 0.000 2.427 200 K HA 0.789 5.108 4.320 -0.002 0.000 0.252 200 K C -1.000 175.333 176.600 -0.446 0.000 0.931 200 K CA -0.931 54.987 56.287 -0.616 0.000 0.793 200 K CB 2.615 34.261 32.500 -1.423 0.000 1.211 200 K HN 0.412 nan 8.250 nan 0.000 0.426 201 A N 1.546 124.197 122.820 -0.282 0.000 2.498 201 A HA 0.829 5.148 4.320 -0.002 0.000 0.298 201 A C -1.617 175.941 177.584 -0.044 0.000 1.075 201 A CA -0.804 51.187 52.037 -0.076 0.000 0.714 201 A CB 2.064 21.014 19.000 -0.085 0.000 1.299 201 A HN 0.433 nan 8.150 nan 0.000 0.407 202 V N 1.198 120.999 119.914 -0.189 0.000 2.932 202 V HA 0.688 4.807 4.120 -0.002 0.000 0.307 202 V C -1.264 174.669 176.094 -0.269 0.000 1.147 202 V CA -0.365 61.725 62.300 -0.349 0.000 0.951 202 V CB 2.154 33.394 31.823 -0.971 0.000 1.031 202 V HN 1.371 nan 8.190 nan 0.000 0.426 206 D N 0.156 120.442 120.400 -0.190 0.000 2.332 206 D HA 0.137 4.777 4.640 -0.002 0.000 0.244 206 D C 1.452 177.392 176.300 -0.600 0.000 1.136 206 D CA 0.038 53.699 54.000 -0.565 0.000 0.884 206 D CB 0.647 40.629 40.800 -1.364 0.000 0.906 206 D HN 0.122 nan 8.370 nan 0.000 0.520 207 I N -0.833 119.495 120.570 -0.404 0.000 3.860 207 I HA 0.166 4.335 4.170 -0.002 0.000 0.319 207 I C -0.023 176.118 176.117 0.041 0.000 1.279 207 I CA 0.206 61.371 61.300 -0.226 0.000 1.220 207 I CB 0.223 38.099 38.000 -0.205 0.000 1.027 207 I HN -0.080 nan 8.210 nan 0.000 0.428 208 F N 0.550 120.446 119.950 -0.090 0.000 2.753 208 F HA 0.239 4.765 4.527 -0.002 0.000 0.379 208 F C -2.035 173.872 175.800 0.177 0.000 1.419 208 F CA -1.452 56.594 58.000 0.077 0.000 1.113 208 F CB 0.745 39.826 39.000 0.135 0.000 2.071 208 F HN -0.087 nan 8.300 nan 0.000 0.563 209 P HA -0.120 nan 4.420 nan 0.000 0.213 209 P C 0.505 177.977 177.300 0.287 0.000 1.170 209 P CA 1.929 65.090 63.100 0.101 0.000 0.902 209 P CB 0.128 31.595 31.700 -0.388 0.000 0.789 210 T N -6.853 107.845 114.554 0.240 0.000 2.887 210 T HA 0.353 4.702 4.350 -0.002 0.000 0.292 210 T C 1.076 175.773 174.700 -0.005 0.000 1.087 210 T CA 0.001 62.120 62.100 0.032 0.000 1.009 210 T CB 0.901 69.865 68.868 0.160 0.000 1.203 210 T HN 0.055 nan 8.240 nan 0.000 0.518 211 T N -1.314 113.028 114.554 -0.354 0.000 2.946 211 T HA -0.024 4.325 4.350 -0.002 0.000 0.271 211 T C 2.052 176.916 174.700 0.274 0.000 1.104 211 T CA 1.030 63.086 62.100 -0.072 0.000 1.114 211 T CB -0.784 68.017 68.868 -0.111 0.000 0.867 211 T HN 0.934 nan 8.240 nan 0.000 0.513 212 A N 0.656 123.675 122.820 0.332 0.000 2.206 212 A HA 0.123 4.442 4.320 -0.002 0.000 0.211 212 A C 1.407 179.143 177.584 0.254 0.000 1.158 212 A CA 0.452 52.677 52.037 0.314 0.000 0.761 212 A CB -0.661 18.631 19.000 0.486 0.000 0.801 212 A HN 0.713 nan 8.150 nan 0.000 0.473 213 H N -1.206 118.127 119.070 0.440 0.000 2.505 213 H HA 0.204 4.759 4.556 -0.002 0.000 0.289 213 H C 1.586 176.964 175.328 0.084 0.000 1.052 213 H CA 0.199 56.471 56.048 0.373 0.000 1.156 213 H CB 0.348 30.313 29.762 0.338 0.000 1.507 213 H HN 0.422 nan 8.280 nan 0.000 0.548 214 K N 0.910 121.365 120.400 0.091 0.000 2.097 214 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 214 K C 0.763 177.103 176.600 -0.434 0.000 1.049 214 K CA 0.501 56.560 56.287 -0.379 0.000 0.933 214 K CB 0.045 32.431 32.500 -0.190 0.000 0.717 214 K HN 0.218 nan 8.250 nan 0.000 0.442 215 N N 1.547 120.012 118.700 -0.391 0.000 2.440 215 N HA -0.030 4.709 4.740 -0.002 0.000 0.265 215 N C -1.807 173.615 175.510 -0.147 0.000 1.239 215 N CA -1.183 51.654 53.050 -0.356 0.000 0.909 215 N CB 1.319 39.407 38.487 -0.666 0.000 1.066 215 N HN 0.058 nan 8.380 nan 0.000 0.474 216 P HA -0.162 nan 4.420 nan 0.000 0.218 216 P C 1.339 178.677 177.300 0.063 0.000 1.146 216 P CA 1.154 64.220 63.100 -0.058 0.000 0.813 216 P CB 0.327 31.984 31.700 -0.072 0.000 0.778 217 L N -3.016 118.292 121.223 0.141 0.000 2.478 217 L HA 0.013 4.352 4.340 -0.002 0.000 0.223 217 L C 0.910 178.002 176.870 0.370 0.000 1.140 217 L CA 0.334 55.312 54.840 0.231 0.000 0.842 217 L CB -0.675 41.533 42.059 0.247 0.000 0.953 217 L HN -0.038 nan 8.230 nan 0.000 0.452 218 W N 1.681 123.017 121.300 0.061 0.000 1.912 218 W HA 0.355 5.014 4.660 -0.001 0.000 0.399 218 W C 0.114 176.738 176.519 0.176 0.000 0.800 218 W CA -1.063 56.362 57.345 0.133 0.000 1.593 218 W CB -0.396 29.154 29.460 0.150 0.000 1.769 218 W HN -0.256 nan 8.180 nan 0.000 0.281 219 V N 0.107 120.177 119.914 0.259 0.000 2.732 219 V HA 0.738 4.857 4.120 -0.002 0.000 0.310 219 V C 0.589 176.732 176.094 0.081 0.000 1.053 219 V CA -0.999 61.398 62.300 0.163 0.000 0.957 219 V CB 1.027 32.905 31.823 0.091 0.000 1.018 219 V HN 0.270 nan 8.190 nan 0.000 0.452 220 T N 0.817 115.381 114.554 0.016 0.000 2.856 220 T HA 0.476 4.825 4.350 -0.002 0.000 0.306 220 T C 1.202 175.867 174.700 -0.058 0.000 1.062 220 T CA 0.236 62.305 62.100 -0.052 0.000 1.083 220 T CB 1.204 70.091 68.868 0.031 0.000 0.984 220 T HN 1.620 nan 8.240 nan 0.000 0.542 221 A N 1.018 123.719 122.820 -0.199 0.000 2.167 221 A HA 0.138 4.457 4.320 -0.002 0.000 0.214 221 A C 1.754 179.230 177.584 -0.180 0.000 1.151 221 A CA 0.344 52.258 52.037 -0.206 0.000 0.735 221 A CB -1.001 17.830 19.000 -0.283 0.000 0.802 221 A HN 0.904 nan 8.150 nan 0.000 0.467 222 Y N 0.846 121.140 120.300 -0.010 0.000 2.373 222 Y HA -0.043 4.506 4.550 -0.002 0.000 0.293 222 Y C 0.162 176.006 175.900 -0.094 0.000 1.129 222 Y CA -0.110 57.980 58.100 -0.016 0.000 1.226 222 Y CB -0.591 37.921 38.460 0.087 0.000 1.000 222 Y HN 0.223 nan 8.280 nan 0.000 0.549 223 D N 1.119 121.578 120.400 0.099 0.000 2.451 223 D HA -0.064 4.575 4.640 -0.002 0.000 0.254 223 D C 0.699 176.969 176.300 -0.050 0.000 1.204 223 D CA 0.399 54.410 54.000 0.018 0.000 0.896 223 D CB 0.463 41.310 40.800 0.078 0.000 1.136 223 D HN 0.188 nan 8.370 nan 0.000 0.499 224 D N 1.503 121.848 120.400 -0.093 0.000 2.224 224 D HA -0.127 4.512 4.640 -0.002 0.000 0.205 224 D C 0.082 176.018 176.300 -0.607 0.000 0.965 224 D CA 1.028 54.843 54.000 -0.309 0.000 0.852 224 D CB 0.099 40.729 40.800 -0.283 0.000 0.947 224 D HN 0.527 nan 8.370 nan 0.000 0.494 225 Y N 0.346 120.685 120.300 0.065 0.000 2.511 225 Y HA 0.256 4.805 4.550 -0.002 0.000 0.356 225 Y C -2.070 173.856 175.900 0.043 0.000 1.002 225 Y CA -2.301 55.839 58.100 0.067 0.000 1.127 225 Y CB 0.910 39.436 38.460 0.109 0.000 1.137 225 Y HN -0.138 nan 8.280 nan 0.000 0.652 229 S N 0.668 116.397 115.700 0.048 0.000 2.355 229 S HA -0.003 4.466 4.470 -0.002 0.000 0.222 229 S C 1.678 176.282 174.600 0.006 0.000 1.031 229 S CA 1.554 59.766 58.200 0.020 0.000 0.993 229 S CB -0.247 62.972 63.200 0.032 0.000 0.859 229 S HN 0.467 nan 8.310 nan 0.000 0.453 230 I N 1.277 121.859 120.570 0.019 0.000 2.179 230 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 230 I C 2.711 178.822 176.117 -0.011 0.000 1.088 230 I CA 1.252 62.557 61.300 0.009 0.000 1.357 230 I CB -0.370 37.645 38.000 0.025 0.000 1.051 230 I HN 0.224 nan 8.210 nan 0.000 0.409 231 R N 1.061 121.556 120.500 -0.008 0.000 2.094 231 R HA -0.221 4.118 4.340 -0.002 0.000 0.239 231 R C 2.236 178.512 176.300 -0.039 0.000 1.137 231 R CA 1.841 57.927 56.100 -0.024 0.000 0.943 231 R CB -0.137 30.148 30.300 -0.024 0.000 0.850 231 R HN 0.313 nan 8.270 nan 0.000 0.433 232 E N 0.734 120.913 120.200 -0.034 0.000 2.051 232 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 232 E C 1.989 178.570 176.600 -0.032 0.000 0.991 232 E CA 1.361 57.740 56.400 -0.035 0.000 0.799 232 E CB -0.112 29.579 29.700 -0.015 0.000 0.748 232 E HN 0.441 nan 8.360 nan 0.000 0.449 233 K N 0.809 121.187 120.400 -0.037 0.000 2.057 233 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 233 K C 2.220 178.769 176.600 -0.085 0.000 1.049 233 K CA 1.177 57.422 56.287 -0.070 0.000 0.931 233 K CB -0.125 32.312 32.500 -0.105 0.000 0.714 233 K HN 0.152 nan 8.250 nan 0.000 0.440 234 E N 1.686 121.844 120.200 -0.070 0.000 2.160 234 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 234 E C 1.019 177.575 176.600 -0.074 0.000 0.991 234 E CA 0.778 57.136 56.400 -0.070 0.000 0.810 234 E CB 0.180 29.850 29.700 -0.050 0.000 0.742 234 E HN 0.205 nan 8.360 nan 0.000 0.466 238 P HA -0.169 nan 4.420 nan 0.000 0.217 238 P C 1.399 178.709 177.300 0.016 0.000 1.150 238 P CA 1.564 64.662 63.100 -0.004 0.000 0.832 238 P CB -0.039 31.643 31.700 -0.030 0.000 0.787 239 Y N -0.599 119.605 120.300 -0.161 0.000 2.133 239 Y HA -0.185 4.364 4.550 -0.002 0.000 0.287 239 Y C 1.981 177.775 175.900 -0.175 0.000 1.134 239 Y CA 1.513 59.472 58.100 -0.234 0.000 1.133 239 Y CB -1.054 37.139 38.460 -0.444 0.000 0.987 239 Y HN -0.204 nan 8.280 nan 0.000 0.502 240 F N 0.103 119.936 119.950 -0.194 0.000 2.216 240 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 240 F C 2.331 178.082 175.800 -0.081 0.000 1.085 240 F CA 1.237 58.973 58.000 -0.440 0.000 1.326 240 F CB -0.913 37.775 39.000 -0.520 0.000 1.027 240 F HN 0.101 nan 8.300 nan 0.000 0.497 241 I N -0.677 120.055 120.570 0.270 0.000 2.233 241 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 241 I C 2.656 178.830 176.117 0.094 0.000 1.093 241 I CA 1.019 62.475 61.300 0.260 0.000 1.380 241 I CB -0.496 37.623 38.000 0.199 0.000 1.067 241 I HN 0.105 nan 8.210 nan 0.000 0.413 242 Q N 0.886 120.685 119.800 -0.002 0.000 2.181 242 Q HA -0.229 4.110 4.340 -0.002 0.000 0.205 242 Q C 1.772 177.729 176.000 -0.071 0.000 0.980 242 Q CA 1.551 57.326 55.803 -0.047 0.000 0.862 242 Q CB -0.023 28.669 28.738 -0.075 0.000 0.905 242 Q HN 0.515 nan 8.270 nan 0.000 0.429 243 Q N 0.143 119.876 119.800 -0.112 0.000 2.365 243 Q HA 0.047 4.386 4.340 -0.002 0.000 0.203 243 Q C -0.218 175.814 176.000 0.053 0.000 0.929 243 Q CA 0.048 55.825 55.803 -0.043 0.000 0.948 243 Q CB 0.399 29.106 28.738 -0.051 0.000 1.043 243 Q HN 0.434 nan 8.270 nan 0.000 0.505 244 Q N -0.212 119.623 119.800 0.059 0.000 2.463 244 Q HA -0.228 4.111 4.340 -0.002 0.000 0.299 244 Q C -1.030 174.947 176.000 -0.038 0.000 1.353 244 Q CA 0.405 56.206 55.803 -0.002 0.000 0.828 244 Q CB -2.055 26.647 28.738 -0.060 0.000 1.157 244 Q HN 0.328 nan 8.270 nan 0.000 0.436 245 Y N -0.789 119.426 120.300 -0.141 0.000 2.301 245 Y HA 0.232 4.781 4.550 -0.002 0.000 0.328 245 Y C 0.567 176.289 175.900 -0.297 0.000 1.242 245 Y CA -0.052 57.908 58.100 -0.232 0.000 1.323 245 Y CB 0.588 38.803 38.460 -0.408 0.000 1.266 245 Y HN 0.164 nan 8.280 nan 0.000 0.527 246 W N 3.235 124.453 121.300 -0.137 0.000 2.361 246 W HA 0.400 5.059 4.660 -0.002 0.000 0.309 246 W C -1.223 175.152 176.519 -0.240 0.000 1.122 246 W CA -0.449 56.834 57.345 -0.103 0.000 1.208 246 W CB 0.506 29.891 29.460 -0.124 0.000 1.246 246 W HN 0.248 nan 8.180 nan 0.000 0.490 247 F N 4.846 124.867 119.950 0.118 0.000 2.391 247 F HA 0.367 4.893 4.527 -0.002 0.000 0.359 247 F C 0.291 175.842 175.800 -0.415 0.000 1.122 247 F CA -0.500 57.398 58.000 -0.170 0.000 1.120 247 F CB 0.402 39.333 39.000 -0.115 0.000 1.142 247 F HN -0.131 nan 8.300 nan 0.000 0.483 248 L N 4.295 125.281 121.223 -0.394 0.000 2.325 248 L HA 0.497 4.836 4.340 -0.002 0.000 0.279 248 L C -0.788 175.727 176.870 -0.591 0.000 1.054 248 L CA -0.607 53.932 54.840 -0.501 0.000 0.804 248 L CB 1.009 42.822 42.059 -0.410 0.000 1.200 248 L HN 0.417 nan 8.230 nan 0.000 0.436 249 F N 0.436 120.329 119.950 -0.095 0.000 2.561 249 F HA 0.267 4.793 4.527 -0.002 0.000 0.321 249 F C 0.247 176.100 175.800 0.088 0.000 1.065 249 F CA -0.426 57.622 58.000 0.080 0.000 0.934 249 F CB 1.575 40.602 39.000 0.046 0.000 1.215 249 F HN 0.306 nan 8.300 nan 0.000 0.471 250 Y N -0.046 120.385 120.300 0.219 0.000 2.581 250 Y HA 0.155 4.704 4.550 -0.002 0.000 0.271 250 Y C 1.656 177.491 175.900 -0.108 0.000 1.100 250 Y CA 1.012 59.101 58.100 -0.019 0.000 1.281 250 Y CB 0.238 38.651 38.460 -0.079 0.000 1.237 250 Y HN 0.567 nan 8.280 nan 0.000 0.514 251 H N -0.755 118.498 119.070 0.305 0.000 2.740 251 H HA 0.169 4.724 4.556 -0.002 0.000 0.265 251 H C -0.352 175.042 175.328 0.110 0.000 0.978 251 H CA 0.250 56.386 56.048 0.146 0.000 1.198 251 H CB 0.141 30.009 29.762 0.177 0.000 1.467 251 H HN 0.270 nan 8.280 nan 0.000 0.511 252 D N 1.922 122.450 120.400 0.214 0.000 2.358 252 D HA -0.029 4.610 4.640 -0.002 0.000 0.258 252 D C 1.381 177.697 176.300 0.027 0.000 1.223 252 D CA -0.052 54.030 54.000 0.136 0.000 0.886 252 D CB 0.948 41.705 40.800 -0.071 0.000 1.120 252 D HN 0.440 nan 8.370 nan 0.000 0.482 253 E N 2.151 122.388 120.200 0.062 0.000 2.204 253 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 253 E C 0.547 177.026 176.600 -0.201 0.000 0.989 253 E CA 0.896 57.240 56.400 -0.094 0.000 0.824 253 E CB 0.032 29.701 29.700 -0.051 0.000 0.756 253 E HN 0.403 nan 8.360 nan 0.000 0.477 254 N N -0.030 118.514 118.700 -0.259 0.000 2.335 254 N HA 0.036 4.775 4.740 -0.002 0.000 0.197 254 N C -0.262 175.029 175.510 -0.364 0.000 1.045 254 N CA 0.593 53.386 53.050 -0.429 0.000 0.928 254 N CB -0.327 37.698 38.487 -0.769 0.000 1.118 254 N HN 0.067 nan 8.380 nan 0.000 0.471 255 Y N -0.389 119.844 120.300 -0.112 0.000 2.304 255 Y HA 0.211 4.760 4.550 -0.002 0.000 0.327 255 Y C 0.692 176.637 175.900 0.075 0.000 1.209 255 Y CA -0.653 57.431 58.100 -0.028 0.000 1.299 255 Y CB 0.497 38.913 38.460 -0.073 0.000 1.249 255 Y HN 0.095 nan 8.280 nan 0.000 0.519 256 F N 0.609 120.683 119.950 0.207 0.000 2.537 256 F HA 0.667 5.193 4.527 -0.002 0.000 0.277 256 F C 0.228 176.216 175.800 0.314 0.000 1.013 256 F CA 0.245 58.319 58.000 0.122 0.000 1.332 256 F CB 0.015 38.998 39.000 -0.029 0.000 1.108 256 F HN 0.405 nan 8.300 nan 0.000 0.679 257 A N 1.001 123.902 122.820 0.136 0.000 2.401 257 A HA 0.785 5.104 4.320 -0.002 0.000 0.310 257 A C -1.575 176.314 177.584 0.508 0.000 1.075 257 A CA -0.500 51.614 52.037 0.128 0.000 0.746 257 A CB 1.636 20.627 19.000 -0.015 0.000 1.277 257 A HN 0.097 nan 8.150 nan 0.000 0.425 258 V N 0.848 121.098 119.914 0.560 0.000 3.120 258 V HA 0.635 4.754 4.120 -0.002 0.000 0.303 258 V C -0.724 175.350 176.094 -0.032 0.000 1.238 258 V CA -0.750 61.687 62.300 0.229 0.000 1.008 258 V CB 2.493 34.305 31.823 -0.019 0.000 1.064 258 V HN 0.992 nan 8.190 nan 0.000 0.434 259 K N 1.960 122.090 120.400 -0.451 0.000 2.553 259 K HA 0.591 4.910 4.320 -0.002 0.000 0.250 259 K C -1.929 174.430 176.600 -0.403 0.000 0.953 259 K CA -0.560 55.425 56.287 -0.505 0.000 0.800 259 K CB 1.689 33.526 32.500 -1.104 0.000 1.243 259 K HN 0.584 nan 8.250 nan 0.000 0.435 260 Y N 0.890 121.183 120.300 -0.011 0.000 2.326 260 Y HA 0.171 4.720 4.550 -0.002 0.000 0.324 260 Y C 1.147 177.026 175.900 -0.035 0.000 1.291 260 Y CA -0.128 57.966 58.100 -0.010 0.000 1.348 260 Y CB 1.212 39.691 38.460 0.032 0.000 1.294 260 Y HN 0.633 nan 8.280 nan 0.000 0.525 261 S N -0.500 115.277 115.700 0.129 0.000 2.596 261 S HA -0.006 4.463 4.470 -0.002 0.000 0.260 261 S C 0.270 174.912 174.600 0.069 0.000 1.336 261 S CA -0.342 57.892 58.200 0.056 0.000 0.993 261 S CB 0.547 63.774 63.200 0.045 0.000 0.923 261 S HN 0.672 nan 8.310 nan 0.000 0.567 262 D N 0.471 120.890 120.400 0.032 0.000 2.144 262 D HA -0.077 4.562 4.640 -0.002 0.000 0.199 262 D C 1.286 177.601 176.300 0.026 0.000 0.984 262 D CA 1.593 55.609 54.000 0.026 0.000 0.834 262 D CB -0.331 40.474 40.800 0.008 0.000 0.955 262 D HN 0.816 nan 8.370 nan 0.000 0.465 263 D N -0.767 119.647 120.400 0.023 0.000 2.363 263 D HA 0.029 4.668 4.640 -0.002 0.000 0.220 263 D C 1.423 177.730 176.300 0.012 0.000 0.994 263 D CA 0.873 54.880 54.000 0.012 0.000 0.890 263 D CB -0.121 40.685 40.800 0.010 0.000 0.906 263 D HN 0.184 nan 8.370 nan 0.000 0.530 264 G N 0.819 109.646 108.800 0.044 0.000 2.269 264 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.277 264 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.277 264 G C 0.741 175.654 174.900 0.021 0.000 1.008 264 G CA 0.683 45.809 45.100 0.043 0.000 0.774 264 G HN 0.520 nan 8.290 nan 0.000 0.511 265 E N -0.761 119.466 120.200 0.044 0.000 2.481 265 E HA 0.127 4.476 4.350 -0.002 0.000 0.198 265 E C 0.521 177.165 176.600 0.073 0.000 1.027 265 E CA 0.203 56.621 56.400 0.029 0.000 0.900 265 E CB 0.216 29.920 29.700 0.008 0.000 0.993 265 E HN 0.718 nan 8.360 nan 0.000 0.482 266 N N -0.319 118.454 118.700 0.121 0.000 2.416 266 N HA 0.365 5.104 4.740 -0.002 0.000 0.276 266 N C -1.198 174.378 175.510 0.109 0.000 1.261 266 N CA -0.597 52.517 53.050 0.106 0.000 0.790 266 N CB 1.869 40.391 38.487 0.057 0.000 1.554 266 N HN -0.136 nan 8.380 nan 0.000 0.481 267 I N 1.574 122.146 120.570 0.004 0.000 2.291 267 I HA 0.172 4.341 4.170 -0.002 0.000 0.290 267 I C 0.070 176.144 176.117 -0.071 0.000 1.050 267 I CA -0.324 60.871 61.300 -0.175 0.000 1.245 267 I CB 0.763 38.610 38.000 -0.255 0.000 1.405 267 I HN 0.538 nan 8.210 nan 0.000 0.478 268 D N 4.760 125.092 120.400 -0.112 0.000 2.085 268 D HA 0.024 4.663 4.640 -0.002 0.000 0.199 268 D C 0.893 177.105 176.300 -0.148 0.000 0.981 268 D CA 1.043 54.984 54.000 -0.098 0.000 0.834 268 D CB 0.265 41.006 40.800 -0.099 0.000 0.992 268 D HN 0.540 nan 8.370 nan 0.000 0.457 269 A N -0.411 122.285 122.820 -0.206 0.000 2.340 269 A HA 0.613 4.932 4.320 -0.002 0.000 0.331 269 A C -1.156 176.422 177.584 -0.010 0.000 1.140 269 A CA -0.541 51.392 52.037 -0.173 0.000 0.801 269 A CB 0.922 19.847 19.000 -0.125 0.000 1.234 269 A HN 0.243 nan 8.150 nan 0.000 0.469 270 Y N -1.325 119.106 120.300 0.219 0.000 2.656 270 Y HA 0.767 5.316 4.550 -0.002 0.000 0.334 270 Y C -1.465 174.658 175.900 0.372 0.000 1.179 270 Y CA -2.108 56.171 58.100 0.298 0.000 1.050 270 Y CB 0.774 39.316 38.460 0.137 0.000 1.308 270 Y HN 0.487 nan 8.280 nan 0.000 0.456 271 I N 3.571 124.575 120.570 0.723 0.000 2.439 271 I HA 0.359 4.528 4.170 -0.002 0.000 0.285 271 I C -0.735 175.694 176.117 0.521 0.000 1.021 271 I CA -0.729 60.906 61.300 0.558 0.000 1.091 271 I CB 1.712 39.998 38.000 0.476 0.000 1.242 271 I HN 0.519 nan 8.210 nan 0.000 0.439 272 L N 5.276 126.737 121.223 0.396 0.000 2.439 272 L HA 0.448 4.787 4.340 -0.002 0.000 0.261 272 L C 0.513 177.475 176.870 0.153 0.000 1.153 272 L CA -0.553 54.396 54.840 0.182 0.000 0.808 272 L CB 0.805 42.906 42.059 0.070 0.000 1.126 272 L HN 0.577 nan 8.230 nan 0.000 0.460 273 R N 1.623 122.120 120.500 -0.006 0.000 2.207 273 R HA 0.113 4.452 4.340 -0.002 0.000 0.334 273 R C -0.522 175.782 176.300 0.007 0.000 1.013 273 R CA -0.657 55.374 56.100 -0.114 0.000 0.858 273 R CB 0.773 30.828 30.300 -0.409 0.000 1.094 273 R HN 0.469 nan 8.270 nan 0.000 0.457 274 E N 4.050 124.357 120.200 0.179 0.000 2.053 274 E HA -0.021 4.328 4.350 -0.002 0.000 0.297 274 E C 0.500 177.173 176.600 0.121 0.000 1.173 274 E CA 0.194 56.674 56.400 0.132 0.000 1.219 274 E CB -0.133 29.654 29.700 0.145 0.000 1.103 274 E HN 0.812 nan 8.360 nan 0.000 0.476 275 T N 0.000 114.582 114.554 0.047 0.000 3.816 275 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 275 T CA 0.000 62.130 62.100 0.050 0.000 1.349 275 T CB 0.000 68.872 68.868 0.007 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658