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 1cfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIISKSGEG NKYTINSAIA FVAYASHIDI NTTEFSKVLS GLRDFINDEA DATA SEQUENCE IRLGGKISDG SFNKCNGDWY EWLIGIRAIE FFLESETNFI VVKMPNATSF DATA SEQUENCE DVMSIYKSCL SEFIYDLRSK LSLNNVNLIT SNPDFSIIDI RGRREELKSM DATA SEQUENCE LKDISFSNIS LSTISEIDNL YKNFIDYAEL EHIKSFLSVK TTFRPDRRLQ DATA SEQUENCE LAHEGSLMKA LYTHLQTRTW TINPTGIRYY AAATSIGNAD VIGLKTVATH DATA SEQUENCE SITDVKSLPQ SAVDEIFKIN SVLDVDSCLS HIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 D N 3.389 123.831 120.400 0.071 0.000 2.326 2 D HA 0.262 nan 4.640 nan 0.000 0.251 2 D C -0.031 176.330 176.300 0.101 0.000 1.023 2 D CA -1.379 52.668 54.000 0.078 0.000 0.966 2 D CB 2.259 43.102 40.800 0.072 0.000 1.156 2 D HN -0.069 8.342 8.370 0.068 0.000 0.494 3 I N -5.017 115.614 120.570 0.103 0.000 2.546 3 I HA 0.007 nan 4.170 nan 0.000 0.255 3 I C -0.738 175.461 176.117 0.137 0.000 1.163 3 I CA 1.359 62.743 61.300 0.140 0.000 1.457 3 I CB 0.098 38.188 38.000 0.151 0.000 1.092 3 I HN -0.017 8.236 8.210 0.073 0.000 0.434 4 I N -6.592 114.053 120.570 0.124 0.000 2.934 4 I HA 0.689 nan 4.170 nan 0.000 0.306 4 I C -1.551 174.705 176.117 0.232 0.000 1.110 4 I CA -2.389 59.017 61.300 0.176 0.000 1.019 4 I CB 4.286 42.389 38.000 0.172 0.000 1.227 4 I HN -0.959 7.453 8.210 0.106 -0.139 0.434 5 S N 0.453 116.285 115.700 0.219 0.000 2.543 5 S HA 0.261 nan 4.470 nan 0.000 0.271 5 S C -2.083 172.370 174.600 -0.245 0.000 1.148 5 S CA -0.790 57.440 58.200 0.049 0.000 0.914 5 S CB 2.836 66.046 63.200 0.017 0.000 1.096 5 S HN 0.924 9.354 8.310 0.200 0.000 0.471 6 K N 4.984 124.975 120.400 -0.681 0.000 2.472 6 K HA -0.143 nan 4.320 nan 0.000 0.280 6 K C -0.233 176.147 176.600 -0.367 0.000 1.028 6 K CA 0.453 56.203 56.287 -0.896 0.000 1.045 6 K CB 0.054 32.067 32.500 -0.812 0.000 0.902 6 K HN 0.328 8.261 8.250 -0.529 0.000 0.478 7 S N 6.662 122.205 115.700 -0.263 0.000 2.710 7 S HA 0.022 nan 4.470 nan 0.000 0.224 7 S C 1.128 175.665 174.600 -0.105 0.000 0.948 7 S CA 0.157 58.280 58.200 -0.128 0.000 0.949 7 S CB 0.127 63.284 63.200 -0.072 0.000 0.778 7 S HN 0.508 8.515 8.310 -0.292 0.128 0.498 8 G N 1.716 110.434 108.800 -0.137 0.000 2.205 8 G HA2 -0.472 nan 3.960 nan 0.000 0.269 8 G HA3 -0.472 nan 3.960 nan 0.000 0.269 8 G C 0.201 175.066 174.900 -0.057 0.000 0.977 8 G CA 0.928 45.974 45.100 -0.090 0.000 0.652 8 G HN 0.510 8.560 8.290 -0.208 0.115 0.539 9 E N 2.252 122.422 120.200 -0.050 0.000 2.545 9 E HA -0.012 nan 4.350 nan 0.000 0.271 9 E C 0.244 176.840 176.600 -0.007 0.000 1.508 9 E CA -1.523 54.864 56.400 -0.022 0.000 1.774 9 E CB -1.096 28.597 29.700 -0.012 0.000 1.460 9 E HN -0.642 7.574 8.360 -0.065 0.104 0.449 10 G N 1.837 110.631 108.800 -0.011 0.000 2.588 10 G HA2 -0.466 nan 3.960 nan 0.000 0.273 10 G HA3 -0.466 nan 3.960 nan 0.000 0.273 10 G C -0.191 174.726 174.900 0.028 0.000 1.211 10 G CA 1.036 46.141 45.100 0.009 0.000 0.958 10 G HN -0.109 8.068 8.290 -0.024 0.099 0.543 11 N N 5.173 123.912 118.700 0.064 0.000 2.515 11 N HA -0.071 nan 4.740 nan 0.000 0.185 11 N C -0.297 175.337 175.510 0.207 0.000 1.109 11 N CA -0.162 52.967 53.050 0.133 0.000 0.903 11 N CB 0.324 38.875 38.487 0.107 0.000 0.969 11 N HN 0.232 8.644 8.380 0.053 0.000 0.450 12 K N 0.663 121.128 120.400 0.107 0.000 2.484 12 K HA -0.127 nan 4.320 nan 0.000 0.280 12 K C -0.465 176.163 176.600 0.047 0.000 1.013 12 K CA 0.905 57.251 56.287 0.099 0.000 1.029 12 K CB -0.178 32.338 32.500 0.027 0.000 0.902 12 K HN -0.943 7.261 8.250 0.057 0.080 0.481 13 Y N 4.322 124.620 120.300 -0.002 0.000 2.499 13 Y HA 0.403 nan 4.550 nan 0.000 0.347 13 Y C -1.315 174.569 175.900 -0.027 0.000 0.987 13 Y CA -0.899 57.195 58.100 -0.009 0.000 1.044 13 Y CB 4.583 43.039 38.460 -0.007 0.000 1.245 13 Y HN 0.203 8.638 8.280 0.258 0.000 0.461 14 T N -0.658 113.938 114.554 0.071 0.000 2.888 14 T HA 0.485 nan 4.350 nan 0.000 0.284 14 T C -0.980 173.750 174.700 0.050 0.000 1.017 14 T CA -2.295 59.820 62.100 0.025 0.000 1.022 14 T CB 2.117 70.983 68.868 -0.004 0.000 1.013 14 T HN 0.972 9.115 8.240 0.029 0.115 0.465 15 I N 0.699 121.270 120.570 0.002 0.000 2.428 15 I HA 0.145 nan 4.170 nan 0.000 0.289 15 I C -0.116 176.064 176.117 0.106 0.000 1.019 15 I CA -0.379 60.949 61.300 0.046 0.000 1.351 15 I CB 0.783 38.776 38.000 -0.012 0.000 1.412 15 I HN 0.286 8.468 8.210 -0.047 0.000 0.513 16 N N 8.766 127.564 118.700 0.162 0.000 2.719 16 N HA 0.184 nan 4.740 nan 0.000 0.243 16 N C 0.141 175.831 175.510 0.300 0.000 1.104 16 N CA -1.317 51.844 53.050 0.185 0.000 0.981 16 N CB -1.782 36.800 38.487 0.158 0.000 1.290 16 N HN 0.500 8.882 8.380 0.167 0.099 0.513 17 S N 5.505 121.413 115.700 0.347 0.000 2.401 17 S HA -0.491 nan 4.470 nan 0.000 0.236 17 S C 0.963 176.030 174.600 0.778 0.000 1.058 17 S CA 4.384 62.947 58.200 0.604 0.000 1.151 17 S CB -0.200 63.250 63.200 0.417 0.000 1.049 17 S HN -0.376 8.052 8.310 0.238 0.025 0.432 18 A N 0.117 123.267 122.820 0.551 0.000 1.883 18 A HA -0.239 nan 4.320 nan 0.000 0.217 18 A C 2.145 179.889 177.584 0.267 0.000 1.186 18 A CA 2.936 55.145 52.037 0.287 0.000 0.624 18 A CB -0.961 18.066 19.000 0.044 0.000 0.822 18 A HN 0.407 8.831 8.150 0.457 0.000 0.444 19 I N -0.651 120.059 120.570 0.234 0.000 2.142 19 I HA -0.478 nan 4.170 nan 0.000 0.240 19 I C 1.740 178.001 176.117 0.239 0.000 1.078 19 I CA 3.189 64.605 61.300 0.193 0.000 1.343 19 I CB -0.460 37.640 38.000 0.167 0.000 1.046 19 I HN -0.563 7.787 8.210 0.233 0.000 0.405 20 A N -0.174 122.829 122.820 0.305 0.000 1.917 20 A HA -0.338 nan 4.320 nan 0.000 0.219 20 A C 1.871 179.562 177.584 0.179 0.000 1.182 20 A CA 3.161 55.385 52.037 0.312 0.000 0.633 20 A CB -0.975 18.238 19.000 0.355 0.000 0.819 20 A HN -0.009 8.336 8.150 0.325 0.000 0.448 21 F N -0.768 119.239 119.950 0.096 0.000 2.113 21 F HA -0.412 nan 4.527 nan 0.000 0.297 21 F C 1.711 177.523 175.800 0.020 0.000 1.103 21 F CA 3.885 61.875 58.000 -0.017 0.000 1.248 21 F CB 0.411 39.552 39.000 0.235 0.000 0.999 21 F HN -0.179 8.345 8.300 0.516 0.085 0.475 22 V N -0.712 119.260 119.914 0.098 0.000 2.295 22 V HA -0.555 nan 4.120 nan 0.000 0.246 22 V C 1.926 177.971 176.094 -0.082 0.000 1.049 22 V CA 4.284 66.574 62.300 -0.017 0.000 1.024 22 V CB -1.412 30.450 31.823 0.065 0.000 0.648 22 V HN -0.003 8.349 8.190 0.270 0.000 0.447 23 A N -0.105 122.724 122.820 0.015 0.000 1.865 23 A HA -0.326 nan 4.320 nan 0.000 0.217 23 A C 1.705 179.234 177.584 -0.092 0.000 1.191 23 A CA 3.292 55.367 52.037 0.063 0.000 0.623 23 A CB -0.641 18.516 19.000 0.263 0.000 0.826 23 A HN 0.349 8.549 8.150 0.084 0.000 0.444 24 Y N -0.574 119.453 120.300 -0.455 0.000 2.163 24 Y HA -0.439 nan 4.550 nan 0.000 0.288 24 Y C 1.979 177.576 175.900 -0.505 0.000 1.136 24 Y CA 2.831 60.444 58.100 -0.811 0.000 1.147 24 Y CB 0.220 38.055 38.460 -1.042 0.000 0.987 24 Y HN -0.291 7.918 8.280 -0.119 0.000 0.509 25 A N -1.687 120.801 122.820 -0.553 0.000 1.986 25 A HA -0.401 nan 4.320 nan 0.000 0.220 25 A C 2.445 179.790 177.584 -0.398 0.000 1.171 25 A CA 2.976 54.666 52.037 -0.578 0.000 0.640 25 A CB -1.232 17.314 19.000 -0.757 0.000 0.811 25 A HN 0.373 8.119 8.150 -0.493 0.107 0.451 26 S N -1.240 114.274 115.700 -0.310 0.000 2.419 26 S HA -0.236 nan 4.470 nan 0.000 0.233 26 S C 1.278 175.689 174.600 -0.315 0.000 1.016 26 S CA 3.106 61.156 58.200 -0.250 0.000 0.974 26 S CB -0.060 63.013 63.200 -0.211 0.000 0.786 26 S HN -0.134 7.977 8.310 -0.294 0.023 0.492 27 H N -1.636 117.219 119.070 -0.359 0.000 2.551 27 H HA 0.028 nan 4.556 nan 0.000 0.266 27 H C -0.320 174.791 175.328 -0.363 0.000 0.977 27 H CA 0.594 56.433 56.048 -0.348 0.000 1.163 27 H CB 0.781 30.293 29.762 -0.417 0.000 1.381 27 H HN -0.579 7.361 8.280 -0.325 0.146 0.581 28 I N -5.699 114.685 120.570 -0.310 0.000 3.108 28 I HA 0.368 nan 4.170 nan 0.000 0.312 28 I C -1.300 174.704 176.117 -0.188 0.000 1.095 28 I CA -2.281 58.864 61.300 -0.258 0.000 1.000 28 I CB 2.870 40.665 38.000 -0.343 0.000 1.229 28 I HN -0.760 7.081 8.210 -0.360 0.153 0.454 29 D N 2.552 122.871 120.400 -0.135 0.000 2.485 29 D HA 0.238 nan 4.640 nan 0.000 0.221 29 D C 0.925 177.156 176.300 -0.115 0.000 1.112 29 D CA -2.003 51.936 54.000 -0.102 0.000 0.911 29 D CB -0.212 40.550 40.800 -0.063 0.000 1.019 29 D HN 0.307 8.604 8.370 -0.121 0.000 0.516 30 I N 3.817 124.277 120.570 -0.184 0.000 2.399 30 I HA -0.507 nan 4.170 nan 0.000 0.254 30 I C 0.932 176.969 176.117 -0.133 0.000 1.146 30 I CA 1.536 62.678 61.300 -0.263 0.000 1.412 30 I CB -0.656 36.898 38.000 -0.743 0.000 1.076 30 I HN 0.067 8.161 8.210 -0.193 0.000 0.432 31 N N -2.947 115.708 118.700 -0.075 0.000 2.459 31 N HA -0.135 nan 4.740 nan 0.000 0.181 31 N C 0.915 176.417 175.510 -0.015 0.000 1.046 31 N CA 2.101 55.143 53.050 -0.013 0.000 0.904 31 N CB 0.425 38.924 38.487 0.020 0.000 0.964 31 N HN -0.526 7.935 8.380 -0.076 -0.127 0.444 32 T N -7.235 107.305 114.554 -0.025 0.000 2.985 32 T HA 0.232 nan 4.350 nan 0.000 0.254 32 T C 0.527 175.219 174.700 -0.014 0.000 1.021 32 T CA -0.170 61.918 62.100 -0.019 0.000 0.957 32 T CB 1.429 70.286 68.868 -0.019 0.000 1.047 32 T HN -0.291 7.775 8.240 -0.038 0.151 0.511 33 T N 6.487 121.036 114.554 -0.008 0.000 2.749 33 T HA 0.229 nan 4.350 nan 0.000 0.287 33 T C -0.487 174.255 174.700 0.071 0.000 0.970 33 T CA -0.085 62.027 62.100 0.021 0.000 0.980 33 T CB 0.406 69.283 68.868 0.015 0.000 0.924 33 T HN -0.545 7.683 8.240 -0.021 0.000 0.456 34 E N 4.823 125.055 120.200 0.053 0.000 2.398 34 E HA -0.089 nan 4.350 nan 0.000 0.263 34 E C 0.994 177.741 176.600 0.244 0.000 1.046 34 E CA -0.414 56.018 56.400 0.054 0.000 0.908 34 E CB 0.340 30.041 29.700 0.002 0.000 0.963 34 E HN 0.285 8.664 8.360 0.032 0.000 0.431 35 F N 3.039 123.031 119.950 0.070 0.000 2.115 35 F HA -0.428 nan 4.527 nan 0.000 0.300 35 F C 2.062 177.922 175.800 0.100 0.000 1.092 35 F CA 1.031 59.108 58.000 0.128 0.000 1.245 35 F CB -1.060 38.083 39.000 0.238 0.000 0.995 35 F HN 0.634 8.863 8.300 0.087 0.124 0.481 36 S N -1.577 114.268 115.700 0.243 0.000 2.399 36 S HA -0.378 nan 4.470 nan 0.000 0.231 36 S C 2.304 176.965 174.600 0.100 0.000 1.022 36 S CA 3.864 62.134 58.200 0.117 0.000 0.983 36 S CB -0.717 62.512 63.200 0.049 0.000 0.803 36 S HN 0.233 8.943 8.310 0.220 -0.268 0.480 37 K N 2.020 122.485 120.400 0.108 0.000 2.103 37 K HA -0.106 nan 4.320 nan 0.000 0.204 37 K C 2.533 179.195 176.600 0.103 0.000 1.052 37 K CA 2.846 59.184 56.287 0.084 0.000 0.945 37 K CB 0.015 32.559 32.500 0.073 0.000 0.722 37 K HN -0.583 7.629 8.250 0.127 0.114 0.443 38 V N 0.595 120.595 119.914 0.144 0.000 2.358 38 V HA -0.342 nan 4.120 nan 0.000 0.246 38 V C 2.154 178.284 176.094 0.060 0.000 1.047 38 V CA 4.251 66.647 62.300 0.160 0.000 1.035 38 V CB -0.813 31.101 31.823 0.151 0.000 0.658 38 V HN -0.580 7.629 8.190 0.174 0.085 0.452 39 L N -1.846 119.445 121.223 0.114 0.000 1.994 39 L HA -0.484 nan 4.340 nan 0.000 0.208 39 L C 2.164 179.073 176.870 0.065 0.000 1.071 39 L CA 3.705 58.635 54.840 0.149 0.000 0.745 39 L CB -0.604 41.584 42.059 0.215 0.000 0.892 39 L HN -0.138 8.186 8.230 0.156 0.000 0.431 40 S N -1.374 114.347 115.700 0.035 0.000 2.368 40 S HA -0.320 nan 4.470 nan 0.000 0.224 40 S C 2.501 177.060 174.600 -0.068 0.000 1.029 40 S CA 3.386 61.582 58.200 -0.006 0.000 0.988 40 S CB -0.386 62.812 63.200 -0.004 0.000 0.838 40 S HN -0.063 8.277 8.310 0.051 0.000 0.462 41 G N 1.939 110.685 108.800 -0.090 0.000 2.442 41 G HA2 -0.280 nan 3.960 nan 0.000 0.219 41 G HA3 -0.280 nan 3.960 nan 0.000 0.219 41 G C 0.967 175.491 174.900 -0.627 0.000 1.141 41 G CA 1.912 46.905 45.100 -0.177 0.000 0.763 41 G HN 0.202 8.366 8.290 -0.026 0.111 0.554 42 L N 0.867 121.639 121.223 -0.752 0.000 2.156 42 L HA -0.281 nan 4.340 nan 0.000 0.208 42 L C 2.045 178.769 176.870 -0.244 0.000 1.095 42 L CA 2.297 56.605 54.840 -0.888 0.000 0.770 42 L CB -0.073 41.424 42.059 -0.937 0.000 0.914 42 L HN 0.025 7.765 8.230 -0.464 0.212 0.439 43 R N -0.714 119.784 120.500 -0.002 0.000 2.066 43 R HA -0.399 nan 4.340 nan 0.000 0.232 43 R C 2.350 178.728 176.300 0.130 0.000 1.131 43 R CA 3.906 60.136 56.100 0.217 0.000 0.955 43 R CB -0.360 29.925 30.300 -0.024 0.000 0.851 43 R HN -0.026 8.103 8.270 -0.061 0.104 0.432 44 D N -0.138 120.272 120.400 0.016 0.000 2.084 44 D HA -0.266 nan 4.640 nan 0.000 0.194 44 D C 1.943 178.301 176.300 0.097 0.000 0.990 44 D CA 3.299 57.319 54.000 0.034 0.000 0.826 44 D CB -0.461 40.346 40.800 0.013 0.000 0.971 44 D HN -0.195 8.150 8.370 -0.041 0.000 0.453 45 F N 1.093 120.978 119.950 -0.109 0.000 2.063 45 F HA -0.459 nan 4.527 nan 0.000 0.298 45 F C 1.656 177.453 175.800 -0.005 0.000 1.105 45 F CA 3.386 61.340 58.000 -0.076 0.000 1.215 45 F CB 0.131 39.009 39.000 -0.204 0.000 0.972 45 F HN -0.494 7.853 8.300 0.077 0.000 0.483 46 I N -4.020 116.650 120.570 0.167 0.000 2.286 46 I HA -0.540 nan 4.170 nan 0.000 0.248 46 I C 1.954 178.131 176.117 0.101 0.000 1.115 46 I CA 3.166 64.542 61.300 0.127 0.000 1.392 46 I CB -1.529 36.646 38.000 0.292 0.000 1.065 46 I HN -0.483 7.887 8.210 0.268 -0.000 0.418 47 N N 0.978 119.769 118.700 0.153 0.000 2.142 47 N HA -0.335 nan 4.740 nan 0.000 0.186 47 N C 2.038 177.543 175.510 -0.008 0.000 1.023 47 N CA 3.464 56.571 53.050 0.095 0.000 0.852 47 N CB -0.342 38.185 38.487 0.068 0.000 0.998 47 N HN -0.581 7.804 8.380 0.186 0.107 0.424 48 D N 0.311 120.685 120.400 -0.044 0.000 2.106 48 D HA -0.354 nan 4.640 nan 0.000 0.191 48 D C 2.153 178.379 176.300 -0.124 0.000 0.997 48 D CA 3.498 57.447 54.000 -0.085 0.000 0.834 48 D CB -0.366 40.367 40.800 -0.111 0.000 0.956 48 D HN 0.008 8.363 8.370 -0.024 0.000 0.448 49 E N -0.331 119.762 120.200 -0.178 0.000 2.049 49 E HA -0.360 nan 4.350 nan 0.000 0.198 49 E C 1.963 178.446 176.600 -0.194 0.000 1.007 49 E CA 2.893 59.178 56.400 -0.191 0.000 0.809 49 E CB -0.353 29.220 29.700 -0.211 0.000 0.749 49 E HN -0.685 7.548 8.360 -0.211 0.000 0.450 50 A N -1.490 121.217 122.820 -0.189 0.000 1.986 50 A HA -0.264 nan 4.320 nan 0.000 0.220 50 A C 2.508 179.966 177.584 -0.210 0.000 1.171 50 A CA 2.987 54.862 52.037 -0.270 0.000 0.640 50 A CB -0.754 18.157 19.000 -0.150 0.000 0.811 50 A HN -0.330 7.743 8.150 -0.129 0.000 0.451 51 I N -2.920 117.575 120.570 -0.125 0.000 2.286 51 I HA -0.497 nan 4.170 nan 0.000 0.245 51 I C 2.720 178.783 176.117 -0.090 0.000 1.104 51 I CA 3.316 64.563 61.300 -0.087 0.000 1.397 51 I CB -0.202 37.765 38.000 -0.055 0.000 1.072 51 I HN -0.230 7.800 8.210 -0.106 0.117 0.417 52 R N -0.383 120.057 120.500 -0.100 0.000 2.083 52 R HA -0.296 nan 4.340 nan 0.000 0.237 52 R C 1.861 178.112 176.300 -0.081 0.000 1.137 52 R CA 2.981 59.032 56.100 -0.081 0.000 0.951 52 R CB -0.087 30.162 30.300 -0.085 0.000 0.851 52 R HN -0.074 8.052 8.270 -0.112 0.076 0.434 53 L N -5.631 115.515 121.223 -0.128 0.000 2.554 53 L HA 0.074 nan 4.340 nan 0.000 0.226 53 L C -0.062 176.742 176.870 -0.111 0.000 1.137 53 L CA 0.201 54.969 54.840 -0.121 0.000 0.863 53 L CB -0.841 41.096 42.059 -0.203 0.000 0.985 53 L HN -0.253 7.876 8.230 -0.169 0.000 0.451 54 G N -1.451 107.274 108.800 -0.125 0.000 2.460 54 G HA2 -0.360 nan 3.960 nan 0.000 0.259 54 G HA3 -0.360 nan 3.960 nan 0.000 0.259 54 G C -0.769 174.082 174.900 -0.083 0.000 0.959 54 G CA 0.477 45.534 45.100 -0.072 0.000 1.330 54 G HN -0.705 7.306 8.290 -0.136 0.197 0.451 55 G N 0.683 109.389 108.800 -0.156 0.000 2.721 55 G HA2 0.554 nan 3.960 nan 0.000 0.296 55 G HA3 0.554 nan 3.960 nan 0.000 0.296 55 G C -2.512 172.376 174.900 -0.020 0.000 1.383 55 G CA -0.212 44.823 45.100 -0.108 0.000 0.788 55 G HN -0.102 8.093 8.290 -0.158 0.000 0.500 56 K N -0.086 120.379 120.400 0.108 0.000 2.482 56 K HA 0.409 nan 4.320 nan 0.000 0.251 56 K C -1.610 175.076 176.600 0.143 0.000 0.936 56 K CA -1.136 55.214 56.287 0.105 0.000 0.791 56 K CB 3.769 36.328 32.500 0.098 0.000 1.213 56 K HN 0.396 8.805 8.250 0.266 0.000 0.428 57 I N 4.565 125.221 120.570 0.144 0.000 2.382 57 I HA 0.163 nan 4.170 nan 0.000 0.285 57 I C -0.616 175.625 176.117 0.206 0.000 1.007 57 I CA -1.402 59.979 61.300 0.135 0.000 1.142 57 I CB 1.326 39.368 38.000 0.070 0.000 1.289 57 I HN 0.199 8.502 8.210 0.155 0.000 0.453 58 S N 6.964 122.747 115.700 0.138 0.000 2.572 58 S HA 0.002 nan 4.470 nan 0.000 0.279 58 S C 1.072 175.813 174.600 0.235 0.000 1.341 58 S CA -0.131 58.158 58.200 0.148 0.000 1.043 58 S CB 1.294 64.543 63.200 0.081 0.000 0.887 58 S HN 0.284 8.648 8.310 0.089 0.000 0.516 59 D N 2.935 123.467 120.400 0.219 0.000 2.384 59 D HA -0.139 nan 4.640 nan 0.000 0.222 59 D C 1.507 177.905 176.300 0.164 0.000 0.976 59 D CA 1.875 56.022 54.000 0.245 0.000 0.915 59 D CB -0.636 40.226 40.800 0.104 0.000 0.896 59 D HN 0.573 9.034 8.370 0.152 0.000 0.523 60 G N -0.345 108.511 108.800 0.093 0.000 2.394 60 G HA2 -0.224 nan 3.960 nan 0.000 0.215 60 G HA3 -0.224 nan 3.960 nan 0.000 0.215 60 G C 1.779 176.679 174.900 -0.001 0.000 1.165 60 G CA 1.534 46.654 45.100 0.034 0.000 0.784 60 G HN 0.193 8.473 8.290 0.092 0.065 0.535 61 S N 3.185 118.876 115.700 -0.014 0.000 2.387 61 S HA -0.152 nan 4.470 nan 0.000 0.226 61 S C 2.071 176.573 174.600 -0.164 0.000 1.026 61 S CA 3.689 61.824 58.200 -0.108 0.000 0.972 61 S CB -0.041 63.074 63.200 -0.141 0.000 0.814 61 S HN -0.682 7.638 8.310 0.017 0.000 0.477 62 F N 2.460 122.371 119.950 -0.063 0.000 2.102 62 F HA -0.342 nan 4.527 nan 0.000 0.298 62 F C 1.650 177.341 175.800 -0.182 0.000 1.105 62 F CA 4.341 62.290 58.000 -0.086 0.000 1.239 62 F CB -0.332 38.671 39.000 0.004 0.000 0.991 62 F HN -0.444 7.860 8.300 0.116 0.065 0.474 63 N N -1.770 116.975 118.700 0.075 0.000 2.166 63 N HA -0.322 nan 4.740 nan 0.000 0.186 63 N C 2.269 177.702 175.510 -0.128 0.000 1.019 63 N CA 2.979 56.015 53.050 -0.023 0.000 0.856 63 N CB -0.632 37.854 38.487 -0.003 0.000 0.993 63 N HN 0.337 8.673 8.380 0.129 0.121 0.426 64 K N 1.114 121.422 120.400 -0.152 0.000 2.026 64 K HA -0.200 nan 4.320 nan 0.000 0.208 64 K C 2.168 178.547 176.600 -0.369 0.000 1.048 64 K CA 3.191 59.353 56.287 -0.208 0.000 0.929 64 K CB 0.059 32.456 32.500 -0.171 0.000 0.713 64 K HN -0.116 7.961 8.250 -0.109 0.107 0.439 65 C N -0.517 118.473 119.300 -0.517 0.000 2.440 65 C HA -0.189 nan 4.460 nan 0.000 0.278 65 C C 2.269 176.461 174.990 -1.329 0.000 1.295 65 C CA 3.740 62.146 59.018 -1.021 0.000 1.738 65 C CB -1.854 25.179 27.740 -1.179 0.000 1.987 65 C HN 0.304 8.184 8.230 -0.404 0.107 0.492 66 N N -0.026 118.227 118.700 -0.746 0.000 2.137 66 N HA -0.311 nan 4.740 nan 0.000 0.190 66 N C 2.376 177.776 175.510 -0.182 0.000 1.017 66 N CA 3.615 56.490 53.050 -0.291 0.000 0.859 66 N CB -0.550 37.902 38.487 -0.058 0.000 1.002 66 N HN 0.527 8.498 8.380 -0.511 0.103 0.428 67 G N -0.425 108.223 108.800 -0.253 0.000 2.404 67 G HA2 -0.294 nan 3.960 nan 0.000 0.215 67 G HA3 -0.294 nan 3.960 nan 0.000 0.215 67 G C 0.905 175.620 174.900 -0.308 0.000 1.174 67 G CA 1.904 46.905 45.100 -0.165 0.000 0.780 67 G HN -0.542 7.552 8.290 -0.305 0.013 0.537 68 D N 2.940 122.983 120.400 -0.595 0.000 2.106 68 D HA -0.237 nan 4.640 nan 0.000 0.191 68 D C 2.204 177.933 176.300 -0.952 0.000 0.997 68 D CA 4.042 57.430 54.000 -1.020 0.000 0.834 68 D CB -0.357 39.703 40.800 -1.233 0.000 0.956 68 D HN -0.723 7.219 8.370 -0.605 0.066 0.448 69 W N -1.225 119.798 121.300 -0.460 0.000 2.355 69 W HA -0.261 nan 4.660 nan 0.000 0.309 69 W C 2.269 178.748 176.519 -0.067 0.000 1.206 69 W CA 1.847 59.079 57.345 -0.187 0.000 1.284 69 W CB -1.085 28.480 29.460 0.175 0.000 1.145 69 W HN 0.312 8.082 8.180 -0.684 0.000 0.502 70 Y N 0.065 120.407 120.300 0.071 0.000 2.165 70 Y HA -0.563 nan 4.550 nan 0.000 0.286 70 Y C 2.094 178.006 175.900 0.021 0.000 1.155 70 Y CA 3.081 61.205 58.100 0.040 0.000 1.164 70 Y CB -0.311 38.178 38.460 0.047 0.000 0.978 70 Y HN 0.035 8.479 8.280 0.274 0.000 0.513 71 E N -0.742 119.403 120.200 -0.092 0.000 2.072 71 E HA -0.396 nan 4.350 nan 0.000 0.191 71 E C 2.408 179.059 176.600 0.085 0.000 0.985 71 E CA 3.403 59.772 56.400 -0.051 0.000 0.801 71 E CB -0.279 29.289 29.700 -0.218 0.000 0.750 71 E HN -0.005 8.299 8.360 -0.094 0.000 0.452 72 W N -1.007 120.245 121.300 -0.081 0.000 2.388 72 W HA -0.208 nan 4.660 nan 0.000 0.294 72 W C 2.517 179.006 176.519 -0.050 0.000 1.212 72 W CA 2.258 59.505 57.345 -0.163 0.000 1.271 72 W CB -0.484 28.665 29.460 -0.519 0.000 1.126 72 W HN 0.286 8.291 8.180 -0.291 0.000 0.535 73 L N -1.040 120.284 121.223 0.168 0.000 2.012 73 L HA -0.483 nan 4.340 nan 0.000 0.210 73 L C 2.179 179.137 176.870 0.147 0.000 1.073 73 L CA 3.735 58.655 54.840 0.133 0.000 0.748 73 L CB -0.367 41.385 42.059 -0.512 0.000 0.891 73 L HN 0.157 8.439 8.230 0.087 0.000 0.431 74 I N -2.126 118.445 120.570 0.002 0.000 2.202 74 I HA -0.503 nan 4.170 nan 0.000 0.242 74 I C 2.056 178.160 176.117 -0.021 0.000 1.091 74 I CA 3.921 65.216 61.300 -0.007 0.000 1.368 74 I CB -0.368 37.486 38.000 -0.243 0.000 1.058 74 I HN -0.360 7.791 8.210 -0.097 0.000 0.410 75 G N -0.524 108.352 108.800 0.127 0.000 2.440 75 G HA2 -0.352 nan 3.960 nan 0.000 0.218 75 G HA3 -0.352 nan 3.960 nan 0.000 0.218 75 G C 1.297 176.241 174.900 0.072 0.000 1.154 75 G CA 2.225 47.451 45.100 0.211 0.000 0.767 75 G HN 0.337 8.655 8.290 0.237 0.115 0.552 76 I N 1.909 122.481 120.570 0.002 0.000 2.252 76 I HA -0.456 nan 4.170 nan 0.000 0.245 76 I C 1.346 177.309 176.117 -0.256 0.000 1.102 76 I CA 3.435 64.596 61.300 -0.233 0.000 1.385 76 I CB -0.052 37.599 38.000 -0.582 0.000 1.064 76 I HN 0.003 8.261 8.210 0.080 0.000 0.414 77 R N -0.040 120.401 120.500 -0.099 0.000 2.115 77 R HA -0.307 nan 4.340 nan 0.000 0.230 77 R C 1.905 178.273 176.300 0.113 0.000 1.111 77 R CA 2.379 58.550 56.100 0.118 0.000 0.976 77 R CB -0.945 29.592 30.300 0.395 0.000 0.870 77 R HN -0.636 7.652 8.270 0.029 0.000 0.445 78 A N 0.031 122.871 122.820 0.033 0.000 1.898 78 A HA -0.169 nan 4.320 nan 0.000 0.216 78 A C 2.270 179.943 177.584 0.148 0.000 1.181 78 A CA 3.048 55.094 52.037 0.016 0.000 0.620 78 A CB -0.861 18.066 19.000 -0.123 0.000 0.819 78 A HN -0.023 8.108 8.150 -0.000 0.018 0.442 79 I N -2.246 118.380 120.570 0.094 0.000 2.315 79 I HA -0.449 nan 4.170 nan 0.000 0.248 79 I C 2.121 178.356 176.117 0.198 0.000 1.117 79 I CA 1.864 63.245 61.300 0.135 0.000 1.404 79 I CB -1.363 36.663 38.000 0.043 0.000 1.071 79 I HN -0.563 7.582 8.210 0.032 0.084 0.419 80 E N 0.539 120.812 120.200 0.122 0.000 2.077 80 E HA -0.374 nan 4.350 nan 0.000 0.193 80 E C 2.587 179.284 176.600 0.161 0.000 0.989 80 E CA 3.116 59.583 56.400 0.112 0.000 0.800 80 E CB -0.277 29.474 29.700 0.085 0.000 0.746 80 E HN -0.240 8.082 8.360 0.059 0.073 0.452 81 F N 1.434 121.428 119.950 0.073 0.000 2.126 81 F HA -0.412 nan 4.527 nan 0.000 0.299 81 F C 1.175 177.023 175.800 0.080 0.000 1.096 81 F CA 3.458 61.496 58.000 0.063 0.000 1.255 81 F CB 0.261 39.294 39.000 0.055 0.000 0.997 81 F HN -0.069 8.439 8.300 0.347 0.000 0.479 82 F N 0.253 120.329 119.950 0.211 0.000 2.102 82 F HA -0.472 nan 4.527 nan 0.000 0.298 82 F C 1.081 176.877 175.800 -0.005 0.000 1.105 82 F CA 3.914 61.981 58.000 0.111 0.000 1.239 82 F CB 0.316 39.387 39.000 0.118 0.000 0.991 82 F HN -0.326 8.201 8.300 0.528 0.090 0.474 83 L N -2.941 118.314 121.223 0.054 0.000 2.042 83 L HA -0.457 nan 4.340 nan 0.000 0.210 83 L C 2.190 178.958 176.870 -0.170 0.000 1.076 83 L CA 2.713 57.513 54.840 -0.066 0.000 0.749 83 L CB -0.191 41.898 42.059 0.049 0.000 0.893 83 L HN 0.104 8.382 8.230 0.258 0.107 0.432 84 E N -3.352 116.752 120.200 -0.160 0.000 2.358 84 E HA -0.094 nan 4.350 nan 0.000 0.195 84 E C -0.341 176.081 176.600 -0.297 0.000 1.010 84 E CA 0.954 57.236 56.400 -0.197 0.000 0.856 84 E CB 0.531 30.135 29.700 -0.162 0.000 0.795 84 E HN 0.036 8.217 8.360 -0.104 0.117 0.504 85 S N -0.408 115.051 115.700 -0.403 0.000 2.786 85 S HA 0.171 nan 4.470 nan 0.000 0.307 85 S C -1.289 173.107 174.600 -0.340 0.000 1.121 85 S CA -0.644 57.310 58.200 -0.410 0.000 0.975 85 S CB 2.036 64.878 63.200 -0.597 0.000 1.220 85 S HN -0.639 7.257 8.310 -0.408 0.169 0.550 86 E N 0.163 120.219 120.200 -0.239 0.000 3.582 86 E HA 0.271 nan 4.350 nan 0.000 0.217 86 E C -1.344 175.193 176.600 -0.105 0.000 1.092 86 E CA -0.869 55.422 56.400 -0.182 0.000 1.365 86 E CB -0.261 29.365 29.700 -0.124 0.000 1.278 86 E HN 0.250 8.482 8.360 -0.213 0.000 0.439 87 T N -2.125 112.379 114.554 -0.083 0.000 2.943 87 T HA 0.289 nan 4.350 nan 0.000 0.284 87 T C 0.070 174.798 174.700 0.045 0.000 1.015 87 T CA -1.879 60.259 62.100 0.063 0.000 1.042 87 T CB 1.882 70.895 68.868 0.242 0.000 1.055 87 T HN -0.176 7.961 8.240 -0.171 0.000 0.500 88 N N -0.933 117.742 118.700 -0.042 0.000 2.280 88 N HA 0.038 nan 4.740 nan 0.000 0.192 88 N C -1.439 173.843 175.510 -0.381 0.000 1.109 88 N CA 0.678 53.586 53.050 -0.237 0.000 0.855 88 N CB 0.901 39.106 38.487 -0.470 0.000 0.974 88 N HN 0.320 8.693 8.380 -0.011 0.000 0.482 89 F N -1.927 118.131 119.950 0.181 0.000 2.480 89 F HA 0.534 nan 4.527 nan 0.000 0.329 89 F C -1.022 174.861 175.800 0.140 0.000 1.091 89 F CA -1.375 56.695 58.000 0.117 0.000 0.972 89 F CB 2.211 41.253 39.000 0.069 0.000 1.150 89 F HN -0.705 7.679 8.300 0.252 0.067 0.467 90 I N 3.620 124.266 120.570 0.127 0.000 2.509 90 I HA 0.359 nan 4.170 nan 0.000 0.293 90 I C -2.237 173.818 176.117 -0.104 0.000 1.020 90 I CA -1.763 59.480 61.300 -0.094 0.000 1.088 90 I CB 4.291 41.995 38.000 -0.493 0.000 1.267 90 I HN 0.737 8.999 8.210 0.086 0.000 0.430 91 V N 7.677 127.549 119.914 -0.070 0.000 2.389 91 V HA 0.266 nan 4.120 nan 0.000 0.264 91 V C -0.542 175.567 176.094 0.024 0.000 1.049 91 V CA -0.256 62.015 62.300 -0.050 0.000 0.932 91 V CB -0.878 30.863 31.823 -0.136 0.000 1.011 91 V HN 0.231 8.396 8.190 -0.042 0.000 0.475 92 V N 8.876 128.820 119.914 0.049 0.000 2.435 92 V HA 0.316 nan 4.120 nan 0.000 0.290 92 V C -1.440 174.767 176.094 0.190 0.000 1.030 92 V CA -1.688 60.660 62.300 0.079 0.000 0.881 92 V CB 1.551 33.322 31.823 -0.087 0.000 0.983 92 V HN 0.740 8.936 8.190 0.011 0.000 0.445 93 K N 6.469 126.947 120.400 0.130 0.000 2.249 93 K HA 0.408 nan 4.320 nan 0.000 0.280 93 K C -0.812 175.689 176.600 -0.164 0.000 1.033 93 K CA 0.192 56.366 56.287 -0.187 0.000 0.946 93 K CB 1.076 33.483 32.500 -0.155 0.000 1.005 93 K HN 0.361 8.705 8.250 0.157 0.000 0.469 94 M N 4.443 123.880 119.600 -0.272 0.000 2.404 94 M HA 0.490 nan 4.480 nan 0.000 0.338 94 M C -1.970 174.150 176.300 -0.301 0.000 1.150 94 M CA -3.706 51.450 55.300 -0.241 0.000 1.016 94 M CB -0.062 32.508 32.600 -0.050 0.000 1.672 94 M HN 0.465 8.504 8.290 -0.418 0.000 0.448 95 P HA 0.298 nan 4.420 nan 0.000 0.279 95 P C -1.463 175.776 177.300 -0.102 0.000 1.276 95 P CA -0.870 62.045 63.100 -0.308 0.000 0.801 95 P CB 0.634 32.028 31.700 -0.509 0.000 1.127 96 N N -0.959 117.705 118.700 -0.061 0.000 2.453 96 N HA 0.006 nan 4.740 nan 0.000 0.253 96 N C 1.738 177.269 175.510 0.036 0.000 1.252 96 N CA 0.263 53.303 53.050 -0.016 0.000 0.917 96 N CB 0.668 39.140 38.487 -0.025 0.000 1.117 96 N HN 0.221 8.554 8.380 -0.078 0.000 0.442 97 A N 1.706 124.539 122.820 0.022 0.000 2.070 97 A HA -0.153 nan 4.320 nan 0.000 0.220 97 A C 0.947 178.544 177.584 0.021 0.000 1.159 97 A CA 2.581 54.629 52.037 0.019 0.000 0.656 97 A CB -0.590 18.407 19.000 -0.004 0.000 0.800 97 A HN 0.454 8.607 8.150 0.006 0.000 0.453 98 T N 0.283 114.848 114.554 0.018 0.000 2.699 98 T HA -0.222 nan 4.350 nan 0.000 0.268 98 T C 1.118 175.839 174.700 0.035 0.000 1.036 98 T CA 2.254 64.364 62.100 0.016 0.000 1.147 98 T CB -0.090 68.784 68.868 0.008 0.000 0.862 98 T HN 0.470 8.681 8.240 0.011 0.035 0.446 99 S N -1.929 113.809 115.700 0.063 0.000 2.603 99 S HA 0.106 nan 4.470 nan 0.000 0.232 99 S C -1.147 173.580 174.600 0.211 0.000 1.016 99 S CA 0.257 58.519 58.200 0.102 0.000 0.976 99 S CB 1.455 64.706 63.200 0.085 0.000 0.921 99 S HN -0.494 7.847 8.310 0.062 0.006 0.516 100 F N 1.211 121.149 119.950 -0.020 0.000 2.678 100 F HA 0.176 nan 4.527 nan 0.000 0.308 100 F C -2.416 173.385 175.800 0.002 0.000 1.118 100 F CA -0.176 57.818 58.000 -0.010 0.000 0.959 100 F CB 3.844 42.787 39.000 -0.095 0.000 1.305 100 F HN -0.677 7.595 8.300 0.154 0.121 0.443 101 D N 4.478 124.390 120.400 -0.812 0.000 2.481 101 D HA 0.174 nan 4.640 nan 0.000 0.246 101 D C 0.153 175.931 176.300 -0.870 0.000 1.109 101 D CA -1.861 51.811 54.000 -0.546 0.000 0.845 101 D CB 1.509 42.166 40.800 -0.239 0.000 1.160 101 D HN 0.286 7.895 8.370 -1.267 0.000 0.534 102 V N 6.944 126.605 119.914 -0.422 0.000 2.688 102 V HA -0.296 nan 4.120 nan 0.000 0.256 102 V C 1.197 177.275 176.094 -0.027 0.000 1.084 102 V CA 2.837 65.056 62.300 -0.135 0.000 1.103 102 V CB -0.071 31.789 31.823 0.062 0.000 0.688 102 V HN 0.636 9.029 8.190 -0.236 -0.345 0.480 103 M N -1.549 118.050 119.600 -0.001 0.000 2.374 103 M HA -0.207 nan 4.480 nan 0.000 0.264 103 M C 2.237 178.645 176.300 0.180 0.000 1.067 103 M CA 1.165 56.575 55.300 0.183 0.000 1.103 103 M CB -1.446 31.242 32.600 0.147 0.000 1.402 103 M HN -0.320 8.151 8.290 -0.066 -0.220 0.444 104 S N 0.608 116.340 115.700 0.054 0.000 2.603 104 S HA -0.161 nan 4.470 nan 0.000 0.229 104 S C 1.520 176.255 174.600 0.226 0.000 0.972 104 S CA 2.218 60.502 58.200 0.139 0.000 0.935 104 S CB -0.439 62.815 63.200 0.091 0.000 0.769 104 S HN 0.009 8.097 8.310 -0.132 0.143 0.536 105 I N 1.287 121.978 120.570 0.202 0.000 2.546 105 I HA -0.201 nan 4.170 nan 0.000 0.255 105 I C -0.023 176.215 176.117 0.202 0.000 1.163 105 I CA 0.510 61.956 61.300 0.242 0.000 1.457 105 I CB -1.032 37.049 38.000 0.136 0.000 1.092 105 I HN -0.612 7.497 8.210 0.123 0.174 0.434 106 Y N -0.691 119.742 120.300 0.221 0.000 2.314 106 Y HA -0.174 nan 4.550 nan 0.000 0.334 106 Y C 0.098 176.069 175.900 0.118 0.000 1.266 106 Y CA 0.681 58.878 58.100 0.160 0.000 1.391 106 Y CB 0.323 38.842 38.460 0.098 0.000 1.306 106 Y HN -0.755 7.515 8.280 0.219 0.141 0.558 107 K N -0.738 119.830 120.400 0.280 0.000 2.440 107 K HA -0.226 nan 4.320 nan 0.000 0.270 107 K C 1.718 178.368 176.600 0.083 0.000 0.980 107 K CA 0.531 56.904 56.287 0.144 0.000 0.953 107 K CB 0.146 32.692 32.500 0.076 0.000 0.925 107 K HN 0.325 8.685 8.250 0.325 0.085 0.497 108 S N 2.110 117.837 115.700 0.045 0.000 2.419 108 S HA -0.306 nan 4.470 nan 0.000 0.233 108 S C 1.882 176.406 174.600 -0.127 0.000 1.016 108 S CA 3.493 61.688 58.200 -0.009 0.000 0.974 108 S CB -0.260 62.954 63.200 0.024 0.000 0.786 108 S HN 0.381 8.958 8.310 0.061 -0.231 0.492 109 C N -1.766 117.448 119.300 -0.144 0.000 2.435 109 C HA -0.049 nan 4.460 nan 0.000 0.279 109 C C 1.605 176.291 174.990 -0.507 0.000 1.321 109 C CA 1.222 60.061 59.018 -0.299 0.000 1.752 109 C CB -1.604 26.016 27.740 -0.199 0.000 1.959 109 C HN 0.195 8.358 8.230 -0.077 0.021 0.500 110 L N 0.654 121.722 121.223 -0.259 0.000 2.068 110 L HA -0.220 nan 4.340 nan 0.000 0.204 110 L C 2.439 179.182 176.870 -0.212 0.000 1.076 110 L CA 2.304 57.040 54.840 -0.173 0.000 0.753 110 L CB -0.019 41.958 42.059 -0.137 0.000 0.910 110 L HN -0.538 7.505 8.230 -0.135 0.107 0.439 111 S N -0.499 115.060 115.700 -0.235 0.000 2.419 111 S HA -0.412 nan 4.470 nan 0.000 0.233 111 S C 2.070 176.173 174.600 -0.828 0.000 1.016 111 S CA 3.170 61.099 58.200 -0.451 0.000 0.974 111 S CB -0.266 62.703 63.200 -0.385 0.000 0.786 111 S HN -0.077 8.150 8.310 -0.137 0.000 0.492 112 E N 2.275 122.136 120.200 -0.565 0.000 2.204 112 E HA -0.256 nan 4.350 nan 0.000 0.195 112 E C 1.912 178.384 176.600 -0.213 0.000 0.990 112 E CA 2.662 58.831 56.400 -0.386 0.000 0.821 112 E CB -0.561 28.974 29.700 -0.276 0.000 0.750 112 E HN -0.415 7.657 8.360 -0.447 0.020 0.477 113 F N -1.691 118.173 119.950 -0.143 0.000 2.171 113 F HA -0.255 nan 4.527 nan 0.000 0.300 113 F C 2.168 177.951 175.800 -0.029 0.000 1.090 113 F CA 3.332 61.313 58.000 -0.033 0.000 1.293 113 F CB -0.587 38.406 39.000 -0.010 0.000 1.013 113 F HN -0.456 7.496 8.300 -0.376 0.123 0.486 114 I N -0.922 119.669 120.570 0.035 0.000 2.353 114 I HA -0.442 nan 4.170 nan 0.000 0.248 114 I C 1.908 178.077 176.117 0.087 0.000 1.119 114 I CA 2.255 63.534 61.300 -0.036 0.000 1.417 114 I CB -1.303 36.641 38.000 -0.092 0.000 1.078 114 I HN -0.671 7.384 8.210 -0.077 0.109 0.421 115 Y N -0.976 119.341 120.300 0.027 0.000 2.242 115 Y HA -0.352 nan 4.550 nan 0.000 0.291 115 Y C 2.537 178.448 175.900 0.019 0.000 1.137 115 Y CA 0.439 58.545 58.100 0.010 0.000 1.181 115 Y CB -1.688 36.775 38.460 0.004 0.000 0.989 115 Y HN -0.104 7.930 8.280 -0.278 0.079 0.527 116 D N -0.444 120.069 120.400 0.190 0.000 2.117 116 D HA -0.284 nan 4.640 nan 0.000 0.197 116 D C 2.098 178.460 176.300 0.103 0.000 0.987 116 D CA 3.329 57.415 54.000 0.143 0.000 0.829 116 D CB 0.077 40.980 40.800 0.172 0.000 0.961 116 D HN 0.100 8.372 8.370 0.166 0.197 0.460 117 L N -0.069 121.197 121.223 0.073 0.000 2.027 117 L HA -0.279 nan 4.340 nan 0.000 0.206 117 L C 1.315 178.184 176.870 -0.002 0.000 1.074 117 L CA 3.050 57.885 54.840 -0.010 0.000 0.745 117 L CB -0.140 41.797 42.059 -0.204 0.000 0.898 117 L HN -0.394 7.806 8.230 0.088 0.082 0.433 118 R N -1.388 119.127 120.500 0.025 0.000 2.091 118 R HA -0.475 nan 4.340 nan 0.000 0.238 118 R C 2.153 178.467 176.300 0.023 0.000 1.136 118 R CA 3.865 59.979 56.100 0.024 0.000 0.959 118 R CB -0.301 30.029 30.300 0.049 0.000 0.856 118 R HN 0.148 8.450 8.270 0.053 0.000 0.437 119 S N -1.373 114.352 115.700 0.040 0.000 2.368 119 S HA -0.224 nan 4.470 nan 0.000 0.224 119 S C 2.488 177.104 174.600 0.026 0.000 1.029 119 S CA 3.430 61.649 58.200 0.031 0.000 0.988 119 S CB -0.302 62.924 63.200 0.043 0.000 0.838 119 S HN -0.220 8.129 8.310 0.065 0.000 0.462 120 K N 1.786 122.204 120.400 0.031 0.000 2.097 120 K HA -0.280 nan 4.320 nan 0.000 0.205 120 K C 2.670 179.280 176.600 0.016 0.000 1.050 120 K CA 3.060 59.363 56.287 0.027 0.000 0.938 120 K CB 0.006 32.528 32.500 0.036 0.000 0.718 120 K HN -0.408 7.866 8.250 0.041 0.000 0.442 121 L N -1.561 119.668 121.223 0.010 0.000 2.027 121 L HA -0.346 nan 4.340 nan 0.000 0.206 121 L C 2.260 179.132 176.870 0.003 0.000 1.074 121 L CA 2.998 57.840 54.840 0.003 0.000 0.745 121 L CB -0.310 41.745 42.059 -0.007 0.000 0.898 121 L HN 0.015 8.251 8.230 0.010 0.000 0.433 122 S N 0.498 116.200 115.700 0.004 0.000 2.383 122 S HA -0.308 nan 4.470 nan 0.000 0.229 122 S C 2.724 177.326 174.600 0.004 0.000 1.030 122 S CA 3.605 61.806 58.200 0.002 0.000 1.002 122 S CB -0.467 62.734 63.200 0.001 0.000 0.829 122 S HN -0.070 8.243 8.310 0.006 0.000 0.467 123 L N 0.634 121.861 121.223 0.007 0.000 2.275 123 L HA -0.158 nan 4.340 nan 0.000 0.215 123 L C 1.373 178.246 176.870 0.006 0.000 1.119 123 L CA 1.980 56.824 54.840 0.007 0.000 0.790 123 L CB -0.343 41.722 42.059 0.010 0.000 0.919 123 L HN -0.436 7.793 8.230 0.009 0.007 0.443 124 N N -1.849 116.854 118.700 0.006 0.000 2.268 124 N HA 0.006 nan 4.740 nan 0.000 0.204 124 N C -0.585 174.927 175.510 0.003 0.000 1.124 124 N CA -0.157 52.896 53.050 0.005 0.000 0.838 124 N CB 0.497 38.988 38.487 0.006 0.000 0.994 124 N HN -0.273 7.938 8.380 0.006 0.172 0.489 125 N N -1.090 117.611 118.700 0.002 0.000 2.783 125 N HA -0.444 nan 4.740 nan 0.000 0.247 125 N C -1.611 173.899 175.510 0.000 0.000 1.089 125 N CA 1.162 54.213 53.050 0.001 0.000 0.690 125 N CB -0.675 37.812 38.487 0.001 0.000 0.991 125 N HN -0.402 7.767 8.380 0.003 0.212 0.552 126 V N -2.754 117.160 119.914 0.000 0.000 2.735 126 V HA 0.145 nan 4.120 nan 0.000 0.310 126 V C -1.275 174.817 176.094 -0.002 0.000 1.061 126 V CA -1.325 60.975 62.300 -0.001 0.000 0.913 126 V CB 2.889 34.712 31.823 -0.001 0.000 1.005 126 V HN -0.316 7.770 8.190 0.000 0.104 0.428 127 N N 2.247 120.945 118.700 -0.002 0.000 2.477 127 N HA 0.120 nan 4.740 nan 0.000 0.284 127 N C -1.397 174.110 175.510 -0.005 0.000 1.182 127 N CA -1.057 51.990 53.050 -0.004 0.000 0.949 127 N CB 1.217 39.702 38.487 -0.002 0.000 1.204 127 N HN 0.093 8.472 8.380 -0.001 0.000 0.526 128 L N 2.117 123.336 121.223 -0.007 0.000 2.454 128 L HA 0.251 nan 4.340 nan 0.000 0.258 128 L C -1.419 175.447 176.870 -0.006 0.000 1.025 128 L CA -0.627 54.205 54.840 -0.013 0.000 0.901 128 L CB 0.902 42.947 42.059 -0.022 0.000 1.210 128 L HN 0.220 8.446 8.230 -0.007 0.000 0.457 129 I N 5.514 126.086 120.570 0.003 0.000 2.312 129 I HA 0.316 nan 4.170 nan 0.000 0.290 129 I C -0.152 175.970 176.117 0.009 0.000 1.008 129 I CA -0.745 60.559 61.300 0.007 0.000 1.226 129 I CB -0.844 37.166 38.000 0.017 0.000 1.371 129 I HN 0.001 8.216 8.210 0.009 0.000 0.468 130 T N 3.225 117.776 114.554 -0.005 0.000 2.942 130 T HA 0.403 nan 4.350 nan 0.000 0.289 130 T C -1.573 173.118 174.700 -0.016 0.000 1.044 130 T CA -1.442 60.646 62.100 -0.019 0.000 1.023 130 T CB 1.892 70.740 68.868 -0.033 0.000 1.123 130 T HN 0.432 8.668 8.240 -0.007 0.000 0.512 131 S N 0.649 116.334 115.700 -0.026 0.000 2.634 131 S HA 0.329 nan 4.470 nan 0.000 0.296 131 S C -1.574 173.001 174.600 -0.041 0.000 1.104 131 S CA -0.928 57.262 58.200 -0.017 0.000 0.920 131 S CB 1.785 64.991 63.200 0.011 0.000 1.111 131 S HN -0.084 8.198 8.310 -0.047 0.000 0.493 132 N N 1.424 120.111 118.700 -0.022 0.000 2.419 132 N HA 0.280 nan 4.740 nan 0.000 0.277 132 N C -2.193 173.316 175.510 -0.001 0.000 1.006 132 N CA -1.897 51.140 53.050 -0.022 0.000 0.923 132 N CB -0.235 38.267 38.487 0.026 0.000 1.140 132 N HN 0.090 8.465 8.380 -0.008 0.000 0.488 133 P HA -0.007 nan 4.420 nan 0.000 0.272 133 P C -1.018 176.318 177.300 0.060 0.000 1.240 133 P CA -0.321 62.836 63.100 0.094 0.000 0.791 133 P CB 0.596 32.391 31.700 0.159 0.000 0.978 134 D N -0.517 119.900 120.400 0.027 0.000 2.117 134 D HA -0.119 nan 4.640 nan 0.000 0.197 134 D C -0.034 176.018 176.300 -0.413 0.000 0.987 134 D CA 3.451 57.334 54.000 -0.196 0.000 0.829 134 D CB 0.715 41.420 40.800 -0.158 0.000 0.961 134 D HN -0.119 8.302 8.370 0.086 0.000 0.460 135 F N -4.121 115.871 119.950 0.070 0.000 2.588 135 F HA 0.522 nan 4.527 nan 0.000 0.314 135 F C -1.599 174.275 175.800 0.124 0.000 1.069 135 F CA -1.296 56.738 58.000 0.056 0.000 0.931 135 F CB 4.793 43.789 39.000 -0.006 0.000 1.260 135 F HN -0.269 8.193 8.300 0.271 0.000 0.465 136 S N 0.585 116.430 115.700 0.241 0.000 2.532 136 S HA 0.689 nan 4.470 nan 0.000 0.299 136 S C -1.510 173.060 174.600 -0.050 0.000 1.105 136 S CA -0.898 57.333 58.200 0.053 0.000 1.018 136 S CB 2.176 65.409 63.200 0.055 0.000 1.021 136 S HN 0.668 9.114 8.310 0.226 0.000 0.483 137 I N 5.837 126.320 120.570 -0.145 0.000 2.306 137 I HA 0.384 nan 4.170 nan 0.000 0.288 137 I C -1.464 174.623 176.117 -0.049 0.000 1.036 137 I CA -0.361 60.881 61.300 -0.096 0.000 1.221 137 I CB 0.143 38.064 38.000 -0.131 0.000 1.385 137 I HN 0.789 8.738 8.210 -0.260 0.105 0.472 138 I N 7.270 127.829 120.570 -0.019 0.000 2.412 138 I HA 0.307 nan 4.170 nan 0.000 0.296 138 I C -1.456 174.787 176.117 0.211 0.000 0.987 138 I CA -1.560 59.754 61.300 0.023 0.000 1.180 138 I CB 2.010 39.812 38.000 -0.330 0.000 1.340 138 I HN 0.564 8.727 8.210 -0.079 0.000 0.455 139 D N 7.486 128.063 120.400 0.294 0.000 2.336 139 D HA 0.183 nan 4.640 nan 0.000 0.249 139 D C 0.079 176.379 176.300 0.001 0.000 1.213 139 D CA -0.364 53.648 54.000 0.020 0.000 0.870 139 D CB 0.450 41.319 40.800 0.116 0.000 1.076 139 D HN 0.481 9.052 8.370 0.335 0.000 0.483 140 I N 2.195 122.732 120.570 -0.056 0.000 3.555 140 I HA 0.284 nan 4.170 nan 0.000 0.343 140 I C -0.843 175.288 176.117 0.023 0.000 1.426 140 I CA -2.464 58.895 61.300 0.098 0.000 1.157 140 I CB -1.393 36.697 38.000 0.150 0.000 1.526 140 I HN 0.870 8.874 8.210 -0.172 0.103 0.461 141 R N 2.920 123.368 120.500 -0.086 0.000 2.488 141 R HA -0.259 nan 4.340 nan 0.000 0.317 141 R C 1.318 177.609 176.300 -0.014 0.000 0.941 141 R CA 0.827 56.877 56.100 -0.083 0.000 1.076 141 R CB -1.810 28.420 30.300 -0.117 0.000 0.917 141 R HN -0.269 8.013 8.270 -0.157 -0.106 0.407 142 G N 5.869 114.671 108.800 0.004 0.000 2.490 142 G HA2 -0.331 nan 3.960 nan 0.000 0.214 142 G HA3 -0.331 nan 3.960 nan 0.000 0.214 142 G C -0.093 174.835 174.900 0.046 0.000 1.151 142 G CA 0.287 45.401 45.100 0.024 0.000 0.684 142 G HN 0.677 8.963 8.290 -0.008 0.000 0.518 143 R N 1.905 122.452 120.500 0.078 0.000 2.555 143 R HA 0.104 nan 4.340 nan 0.000 0.272 143 R C 0.744 177.117 176.300 0.122 0.000 1.089 143 R CA -0.336 55.815 56.100 0.085 0.000 1.126 143 R CB -0.529 29.819 30.300 0.080 0.000 1.250 143 R HN -0.348 7.916 8.270 0.094 0.062 0.551 144 R N 1.829 122.404 120.500 0.125 0.000 2.070 144 R HA -0.337 nan 4.340 nan 0.000 0.233 144 R C 1.398 177.782 176.300 0.140 0.000 1.137 144 R CA 3.919 60.128 56.100 0.182 0.000 0.945 144 R CB -0.684 29.657 30.300 0.069 0.000 0.845 144 R HN 0.232 8.465 8.270 0.083 0.086 0.430 145 E N -2.361 117.876 120.200 0.063 0.000 2.058 145 E HA -0.351 nan 4.350 nan 0.000 0.194 145 E C 2.204 178.836 176.600 0.054 0.000 0.997 145 E CA 3.076 59.499 56.400 0.038 0.000 0.801 145 E CB -1.115 28.594 29.700 0.015 0.000 0.746 145 E HN 0.243 8.631 8.360 0.047 0.000 0.450 146 E N 0.472 120.703 120.200 0.052 0.000 2.058 146 E HA -0.260 nan 4.350 nan 0.000 0.194 146 E C 2.476 179.106 176.600 0.050 0.000 0.997 146 E CA 2.777 59.197 56.400 0.034 0.000 0.801 146 E CB -0.304 29.404 29.700 0.014 0.000 0.746 146 E HN -0.075 8.315 8.360 0.051 0.000 0.450 147 L N -1.284 119.997 121.223 0.097 0.000 2.093 147 L HA -0.353 nan 4.340 nan 0.000 0.208 147 L C 2.278 179.268 176.870 0.201 0.000 1.085 147 L CA 2.712 57.624 54.840 0.120 0.000 0.755 147 L CB -0.255 41.879 42.059 0.125 0.000 0.904 147 L HN -0.286 8.016 8.230 0.119 0.000 0.435 148 K N -0.376 120.177 120.400 0.255 0.000 2.057 148 K HA -0.397 nan 4.320 nan 0.000 0.207 148 K C 1.926 178.581 176.600 0.091 0.000 1.049 148 K CA 3.506 59.906 56.287 0.189 0.000 0.931 148 K CB -0.094 32.445 32.500 0.065 0.000 0.714 148 K HN 0.074 8.470 8.250 0.243 0.000 0.440 149 S N -1.981 113.754 115.700 0.059 0.000 2.387 149 S HA -0.179 nan 4.470 nan 0.000 0.226 149 S C 2.133 176.746 174.600 0.022 0.000 1.026 149 S CA 2.937 61.154 58.200 0.028 0.000 0.972 149 S CB 0.100 63.309 63.200 0.015 0.000 0.814 149 S HN -0.388 7.960 8.310 0.063 0.000 0.477 150 M N 3.011 122.626 119.600 0.025 0.000 2.175 150 M HA -0.230 nan 4.480 nan 0.000 0.264 150 M C 0.611 176.917 176.300 0.010 0.000 1.063 150 M CA 3.294 58.597 55.300 0.004 0.000 1.119 150 M CB 0.449 33.041 32.600 -0.013 0.000 1.377 150 M HN -0.439 7.794 8.290 0.038 0.080 0.415 151 L N -5.496 115.750 121.223 0.040 0.000 2.741 151 L HA 0.235 nan 4.340 nan 0.000 0.237 151 L C 0.382 177.280 176.870 0.047 0.000 1.178 151 L CA -1.019 53.846 54.840 0.041 0.000 0.973 151 L CB -1.089 41.009 42.059 0.065 0.000 1.255 151 L HN 0.122 8.294 8.230 0.068 0.099 0.498 152 K N 1.436 121.858 120.400 0.036 0.000 2.089 152 K HA -0.376 nan 4.320 nan 0.000 0.210 152 K C 0.408 177.015 176.600 0.012 0.000 1.048 152 K CA 3.238 59.540 56.287 0.025 0.000 0.926 152 K CB -0.274 32.234 32.500 0.013 0.000 0.714 152 K HN -0.809 7.387 8.250 0.032 0.074 0.448 153 D N -3.721 116.680 120.400 0.002 0.000 2.349 153 D HA 0.003 nan 4.640 nan 0.000 0.224 153 D C 0.035 176.327 176.300 -0.013 0.000 1.029 153 D CA 0.477 54.473 54.000 -0.006 0.000 0.879 153 D CB -0.035 40.758 40.800 -0.011 0.000 0.906 153 D HN 0.141 8.513 8.370 0.002 0.000 0.528 154 I N 2.612 123.174 120.570 -0.014 0.000 2.379 154 I HA -0.081 nan 4.170 nan 0.000 0.290 154 I C -1.077 175.007 176.117 -0.054 0.000 1.063 154 I CA 1.212 62.489 61.300 -0.038 0.000 1.351 154 I CB 0.208 38.186 38.000 -0.037 0.000 1.410 154 I HN -0.624 7.517 8.210 -0.000 0.068 0.505 155 S N 5.712 121.364 115.700 -0.080 0.000 2.595 155 S HA 0.230 nan 4.470 nan 0.000 0.270 155 S C -0.914 173.647 174.600 -0.065 0.000 1.145 155 S CA -0.655 57.490 58.200 -0.092 0.000 0.825 155 S CB 1.758 64.957 63.200 -0.001 0.000 1.107 155 S HN -0.185 8.083 8.310 -0.070 0.000 0.461 156 F N 0.325 120.307 119.950 0.054 0.000 2.206 156 F HA -0.132 nan 4.527 nan 0.000 0.298 156 F C 2.284 178.085 175.800 0.000 0.000 1.090 156 F CA 3.128 61.153 58.000 0.042 0.000 1.323 156 F CB 0.141 39.176 39.000 0.058 0.000 1.028 156 F HN 0.601 9.267 8.300 0.064 -0.328 0.492 157 S N -0.876 114.938 115.700 0.189 0.000 2.374 157 S HA -0.295 nan 4.470 nan 0.000 0.227 157 S C 0.851 175.474 174.600 0.038 0.000 1.037 157 S CA 2.989 61.240 58.200 0.085 0.000 1.024 157 S CB -0.213 63.025 63.200 0.063 0.000 0.861 157 S HN 0.238 8.675 8.310 0.211 0.000 0.456 158 N N 0.116 118.835 118.700 0.031 0.000 2.546 158 N HA 0.143 nan 4.740 nan 0.000 0.286 158 N C -1.483 174.030 175.510 0.005 0.000 1.259 158 N CA -0.916 52.138 53.050 0.006 0.000 0.939 158 N CB 0.350 38.837 38.487 -0.001 0.000 1.243 158 N HN -0.760 7.645 8.380 0.040 0.000 0.511 159 I N 1.945 122.529 120.570 0.023 0.000 2.752 159 I HA -0.167 nan 4.170 nan 0.000 0.289 159 I C -0.928 175.190 176.117 0.002 0.000 1.197 159 I CA 0.734 62.052 61.300 0.030 0.000 1.432 159 I CB 0.484 38.524 38.000 0.067 0.000 1.359 159 I HN -0.587 7.560 8.210 0.034 0.083 0.571 160 S N 7.539 123.238 115.700 -0.001 0.000 2.625 160 S HA 0.126 nan 4.470 nan 0.000 0.271 160 S C -0.487 174.099 174.600 -0.023 0.000 1.161 160 S CA -0.828 57.365 58.200 -0.012 0.000 0.820 160 S CB 2.544 65.733 63.200 -0.019 0.000 1.137 160 S HN -0.245 8.065 8.310 -0.001 0.000 0.470 161 L N 1.316 122.525 121.223 -0.023 0.000 2.131 161 L HA -0.167 nan 4.340 nan 0.000 0.210 161 L C 1.405 178.229 176.870 -0.076 0.000 1.092 161 L CA 2.481 57.294 54.840 -0.044 0.000 0.759 161 L CB 0.062 42.111 42.059 -0.016 0.000 0.903 161 L HN 0.523 8.745 8.230 -0.013 0.000 0.435 162 S N -1.307 114.359 115.700 -0.055 0.000 2.423 162 S HA -0.337 nan 4.470 nan 0.000 0.231 162 S C 1.882 176.435 174.600 -0.078 0.000 1.014 162 S CA 3.347 61.512 58.200 -0.058 0.000 0.965 162 S CB -0.350 62.825 63.200 -0.040 0.000 0.785 162 S HN -0.203 8.070 8.310 -0.039 0.014 0.495 163 T N 5.085 119.589 114.554 -0.083 0.000 2.708 163 T HA -0.246 nan 4.350 nan 0.000 0.266 163 T C 1.884 176.486 174.700 -0.162 0.000 1.037 163 T CA 4.347 66.389 62.100 -0.096 0.000 1.146 163 T CB -0.560 68.264 68.868 -0.074 0.000 0.865 163 T HN -0.697 7.371 8.240 -0.068 0.132 0.435 164 I N 0.837 121.257 120.570 -0.250 0.000 2.226 164 I HA -0.408 nan 4.170 nan 0.000 0.245 164 I C 1.514 177.439 176.117 -0.320 0.000 1.100 164 I CA 1.310 62.311 61.300 -0.498 0.000 1.374 164 I CB -1.699 35.834 38.000 -0.778 0.000 1.057 164 I HN -0.660 7.430 8.210 -0.201 0.000 0.413 165 S N 0.066 115.654 115.700 -0.188 0.000 2.382 165 S HA -0.399 nan 4.470 nan 0.000 0.228 165 S C 2.165 176.729 174.600 -0.061 0.000 1.027 165 S CA 3.424 61.569 58.200 -0.093 0.000 0.991 165 S CB -0.302 62.860 63.200 -0.064 0.000 0.823 165 S HN -0.317 7.888 8.310 -0.176 0.000 0.469 166 E N 1.879 122.036 120.200 -0.072 0.000 2.028 166 E HA -0.236 nan 4.350 nan 0.000 0.191 166 E C 1.968 178.555 176.600 -0.021 0.000 0.988 166 E CA 2.536 58.907 56.400 -0.050 0.000 0.799 166 E CB -0.500 29.168 29.700 -0.052 0.000 0.755 166 E HN -0.612 7.600 8.360 -0.091 0.093 0.447 167 I N -1.405 119.147 120.570 -0.030 0.000 2.248 167 I HA -0.452 nan 4.170 nan 0.000 0.248 167 I C 2.119 178.294 176.117 0.096 0.000 1.107 167 I CA 3.007 64.326 61.300 0.031 0.000 1.373 167 I CB -0.914 37.097 38.000 0.018 0.000 1.055 167 I HN -0.213 7.950 8.210 -0.077 0.000 0.418 168 D N -3.181 117.271 120.400 0.087 0.000 2.317 168 D HA -0.134 nan 4.640 nan 0.000 0.211 168 D C 0.328 176.742 176.300 0.189 0.000 0.966 168 D CA 1.958 56.051 54.000 0.154 0.000 0.876 168 D CB 0.001 40.904 40.800 0.172 0.000 0.927 168 D HN -0.106 8.182 8.370 0.013 0.090 0.519 169 N N -2.896 115.863 118.700 0.099 0.000 2.159 169 N HA 0.170 nan 4.740 nan 0.000 0.217 169 N C 1.251 176.668 175.510 -0.155 0.000 1.223 169 N CA 0.077 53.120 53.050 -0.012 0.000 0.896 169 N CB 1.577 40.016 38.487 -0.080 0.000 1.064 169 N HN -0.497 7.741 8.380 0.047 0.170 0.518 170 L N 2.520 123.739 121.223 -0.007 0.000 2.129 170 L HA -0.397 nan 4.340 nan 0.000 0.212 170 L C 0.480 177.375 176.870 0.042 0.000 1.087 170 L CA 3.102 57.944 54.840 0.003 0.000 0.757 170 L CB -0.378 41.728 42.059 0.079 0.000 0.896 170 L HN -0.014 8.250 8.230 0.056 0.000 0.434 171 Y N -3.942 116.382 120.300 0.040 0.000 2.384 171 Y HA -0.438 nan 4.550 nan 0.000 0.289 171 Y C 1.468 177.391 175.900 0.038 0.000 1.152 171 Y CA 1.774 59.919 58.100 0.076 0.000 1.258 171 Y CB -1.588 36.795 38.460 -0.129 0.000 0.979 171 Y HN 0.099 8.528 8.280 0.285 0.022 0.549 172 K N -0.624 119.254 120.400 -0.870 0.000 2.360 172 K HA -0.334 nan 4.320 nan 0.000 0.201 172 K C 2.339 178.734 176.600 -0.341 0.000 1.046 172 K CA 2.622 58.516 56.287 -0.654 0.000 0.945 172 K CB -0.585 31.525 32.500 -0.649 0.000 0.750 172 K HN -0.286 7.215 8.250 -0.989 0.156 0.464 173 N N -0.961 117.496 118.700 -0.406 0.000 2.463 173 N HA -0.070 nan 4.740 nan 0.000 0.181 173 N C 0.485 175.473 175.510 -0.869 0.000 1.078 173 N CA 2.163 54.820 53.050 -0.654 0.000 0.902 173 N CB 0.515 38.426 38.487 -0.959 0.000 0.970 173 N HN -0.203 7.920 8.380 -0.350 0.047 0.451 174 F N -2.454 117.400 119.950 -0.160 0.000 2.791 174 F HA 0.200 nan 4.527 nan 0.000 0.308 174 F C -1.330 174.546 175.800 0.127 0.000 1.138 174 F CA -1.611 56.289 58.000 -0.167 0.000 1.294 174 F CB -0.109 38.728 39.000 -0.272 0.000 0.975 174 F HN -0.452 7.644 8.300 -0.045 0.176 0.512 175 I N 1.039 121.762 120.570 0.256 0.000 2.428 175 I HA -0.164 nan 4.170 nan 0.000 0.289 175 I C 0.133 176.422 176.117 0.287 0.000 1.019 175 I CA -0.030 61.459 61.300 0.317 0.000 1.351 175 I CB 0.539 38.706 38.000 0.279 0.000 1.412 175 I HN -0.720 7.556 8.210 0.110 0.000 0.513 176 D N 5.831 126.404 120.400 0.289 0.000 2.689 176 D HA -0.364 nan 4.640 nan 0.000 0.237 176 D C -1.810 174.658 176.300 0.281 0.000 1.148 176 D CA 1.695 55.839 54.000 0.239 0.000 0.656 176 D CB -0.714 40.191 40.800 0.175 0.000 1.050 176 D HN 0.728 9.171 8.370 0.301 0.108 0.426 177 Y N -1.226 119.194 120.300 0.199 0.000 2.673 177 Y HA 0.027 nan 4.550 nan 0.000 0.278 177 Y C -1.617 174.452 175.900 0.281 0.000 1.127 177 Y CA 0.925 59.157 58.100 0.219 0.000 1.261 177 Y CB 2.302 40.922 38.460 0.266 0.000 1.412 177 Y HN -0.494 7.936 8.280 0.429 0.107 0.496 178 A N -0.610 122.378 122.820 0.279 0.000 2.363 178 A HA 0.113 nan 4.320 nan 0.000 0.270 178 A C -1.212 176.503 177.584 0.219 0.000 1.121 178 A CA -0.872 51.312 52.037 0.246 0.000 0.800 178 A CB 0.528 19.713 19.000 0.308 0.000 1.052 178 A HN 0.381 8.692 8.150 0.443 0.105 0.493 179 E N 2.959 123.104 120.200 -0.093 0.000 2.312 179 E HA 0.146 nan 4.350 nan 0.000 0.259 179 E C 1.085 177.676 176.600 -0.015 0.000 1.122 179 E CA -1.084 55.195 56.400 -0.202 0.000 0.922 179 E CB 1.328 30.690 29.700 -0.563 0.000 1.109 179 E HN -0.374 7.826 8.360 -0.268 0.000 0.442 180 L N 1.599 122.834 121.223 0.021 0.000 2.189 180 L HA -0.342 nan 4.340 nan 0.000 0.214 180 L C 0.982 177.991 176.870 0.232 0.000 1.097 180 L CA 3.468 58.389 54.840 0.135 0.000 0.764 180 L CB 0.059 42.108 42.059 -0.016 0.000 0.900 180 L HN 0.495 8.697 8.230 -0.046 0.000 0.436 181 E N -5.298 114.946 120.200 0.073 0.000 2.447 181 E HA -0.009 nan 4.350 nan 0.000 0.195 181 E C 1.231 177.991 176.600 0.267 0.000 1.028 181 E CA 1.364 57.854 56.400 0.149 0.000 0.876 181 E CB -0.815 28.950 29.700 0.107 0.000 0.885 181 E HN 0.351 8.606 8.360 -0.091 0.050 0.500 182 H N -1.115 118.082 119.070 0.213 0.000 2.470 182 H HA -0.122 nan 4.556 nan 0.000 0.289 182 H C 0.267 175.715 175.328 0.200 0.000 1.033 182 H CA 1.783 57.953 56.048 0.205 0.000 1.331 182 H CB 1.040 30.889 29.762 0.146 0.000 1.414 182 H HN -0.093 8.028 8.280 0.040 0.183 0.545 183 I N -1.605 119.116 120.570 0.252 0.000 2.301 183 I HA -0.183 nan 4.170 nan 0.000 0.292 183 I C -1.300 174.812 176.117 -0.008 0.000 1.046 183 I CA 0.184 61.507 61.300 0.039 0.000 1.282 183 I CB -0.477 37.441 38.000 -0.136 0.000 1.409 183 I HN -0.756 7.634 8.210 0.300 0.000 0.484 184 K N 6.512 126.877 120.400 -0.057 0.000 2.116 184 K HA -0.107 nan 4.320 nan 0.000 0.203 184 K C -0.576 175.891 176.600 -0.222 0.000 1.052 184 K CA 1.935 58.136 56.287 -0.143 0.000 0.952 184 K CB 1.650 33.943 32.500 -0.345 0.000 0.729 184 K HN 0.607 8.845 8.250 -0.019 0.000 0.446 185 S N -6.317 109.191 115.700 -0.319 0.000 2.636 185 S HA 0.467 nan 4.470 nan 0.000 0.266 185 S C -1.757 172.538 174.600 -0.509 0.000 1.147 185 S CA -0.800 57.211 58.200 -0.315 0.000 0.815 185 S CB 2.121 65.297 63.200 -0.041 0.000 1.119 185 S HN -0.757 7.347 8.310 -0.344 0.000 0.470 186 F N -1.909 118.063 119.950 0.038 0.000 2.577 186 F HA 0.890 nan 4.527 nan 0.000 0.318 186 F C -1.860 173.901 175.800 -0.064 0.000 1.065 186 F CA -0.973 57.047 58.000 0.033 0.000 0.929 186 F CB 4.305 43.371 39.000 0.111 0.000 1.237 186 F HN -0.005 8.317 8.300 0.037 0.000 0.468 187 L N 0.970 122.296 121.223 0.173 0.000 2.482 187 L HA 0.579 nan 4.340 nan 0.000 0.269 187 L C -2.419 174.537 176.870 0.144 0.000 0.967 187 L CA -0.497 54.400 54.840 0.096 0.000 0.851 187 L CB 3.343 45.467 42.059 0.108 0.000 1.242 187 L HN 0.677 9.085 8.230 0.296 0.000 0.404 188 S N 6.917 122.624 115.700 0.011 0.000 2.454 188 S HA 0.754 nan 4.470 nan 0.000 0.306 188 S C -1.967 172.763 174.600 0.216 0.000 1.100 188 S CA -1.099 57.180 58.200 0.132 0.000 1.087 188 S CB 2.038 65.324 63.200 0.142 0.000 1.019 188 S HN 0.277 8.498 8.310 -0.149 0.000 0.480 189 V N -0.087 119.970 119.914 0.239 0.000 2.815 189 V HA 0.777 nan 4.120 nan 0.000 0.314 189 V C -1.659 174.599 176.094 0.274 0.000 1.064 189 V CA -2.862 59.599 62.300 0.268 0.000 0.952 189 V CB 2.667 34.601 31.823 0.185 0.000 1.020 189 V HN 0.722 9.413 8.190 0.216 -0.372 0.439 190 K N 3.584 124.127 120.400 0.239 0.000 2.498 190 K HA 0.471 nan 4.320 nan 0.000 0.254 190 K C 0.699 177.207 176.600 -0.152 0.000 0.933 190 K CA -2.134 54.185 56.287 0.053 0.000 0.806 190 K CB 3.902 36.367 32.500 -0.057 0.000 1.301 190 K HN 0.281 8.667 8.250 0.227 0.000 0.432 191 T N -0.899 113.495 114.554 -0.267 0.000 2.684 191 T HA -0.162 nan 4.350 nan 0.000 0.267 191 T C 0.093 174.532 174.700 -0.435 0.000 1.036 191 T CA 3.393 65.151 62.100 -0.569 0.000 1.148 191 T CB 0.216 68.879 68.868 -0.343 0.000 0.863 191 T HN 0.413 8.577 8.240 -0.126 0.000 0.436 192 T N -3.374 110.987 114.554 -0.322 0.000 2.868 192 T HA 0.428 nan 4.350 nan 0.000 0.306 192 T C -1.706 172.851 174.700 -0.239 0.000 1.224 192 T CA -1.522 60.398 62.100 -0.299 0.000 1.012 192 T CB 2.681 71.468 68.868 -0.136 0.000 1.221 192 T HN -0.747 7.351 8.240 -0.236 0.000 0.499 193 F N 1.406 121.368 119.950 0.020 0.000 2.394 193 F HA 0.472 nan 4.527 nan 0.000 0.340 193 F C 0.118 175.929 175.800 0.018 0.000 1.105 193 F CA -0.832 57.186 58.000 0.029 0.000 1.124 193 F CB 1.191 40.215 39.000 0.039 0.000 1.145 193 F HN 0.509 8.755 8.300 -0.090 0.000 0.505 194 R N 0.926 121.566 120.500 0.233 0.000 2.888 194 R HA 0.343 nan 4.340 nan 0.000 0.264 194 R C -1.841 174.519 176.300 0.101 0.000 1.045 194 R CA -2.540 53.633 56.100 0.122 0.000 0.962 194 R CB 0.656 31.003 30.300 0.078 0.000 1.210 194 R HN 0.053 8.490 8.270 0.278 0.000 0.479 195 P HA -0.311 nan 4.420 nan 0.000 0.215 195 P C 0.754 178.075 177.300 0.033 0.000 1.157 195 P CA 3.336 66.456 63.100 0.034 0.000 0.874 195 P CB -0.332 31.380 31.700 0.020 0.000 0.790 196 D N -4.794 115.629 120.400 0.037 0.000 2.149 196 D HA -0.246 nan 4.640 nan 0.000 0.198 196 D C 2.244 178.576 176.300 0.054 0.000 0.990 196 D CA 3.357 57.376 54.000 0.031 0.000 0.839 196 D CB -1.216 39.599 40.800 0.024 0.000 0.948 196 D HN 0.613 9.005 8.370 0.037 0.000 0.460 197 R N -0.248 120.311 120.500 0.097 0.000 2.093 197 R HA -0.195 nan 4.340 nan 0.000 0.224 197 R C 2.750 179.132 176.300 0.137 0.000 1.101 197 R CA 2.756 58.952 56.100 0.159 0.000 0.979 197 R CB -0.072 30.385 30.300 0.261 0.000 0.877 197 R HN -0.633 7.589 8.270 0.102 0.109 0.441 198 R N -0.352 120.184 120.500 0.060 0.000 2.092 198 R HA -0.293 nan 4.340 nan 0.000 0.231 198 R C 2.444 178.727 176.300 -0.028 0.000 1.119 198 R CA 3.456 59.508 56.100 -0.080 0.000 0.970 198 R CB -0.243 29.986 30.300 -0.118 0.000 0.864 198 R HN -0.083 8.235 8.270 0.079 0.000 0.440 199 L N -0.179 121.046 121.223 0.003 0.000 2.017 199 L HA -0.359 nan 4.340 nan 0.000 0.208 199 L C 1.429 178.321 176.870 0.037 0.000 1.073 199 L CA 3.338 58.182 54.840 0.008 0.000 0.745 199 L CB -0.371 41.684 42.059 -0.007 0.000 0.894 199 L HN -0.241 7.993 8.230 0.011 0.003 0.432 200 Q N -1.338 118.493 119.800 0.050 0.000 2.045 200 Q HA -0.423 nan 4.340 nan 0.000 0.206 200 Q C 2.802 178.870 176.000 0.113 0.000 0.991 200 Q CA 3.455 59.305 55.803 0.079 0.000 0.851 200 Q CB -0.176 28.616 28.738 0.091 0.000 0.911 200 Q HN -0.472 7.826 8.270 0.047 0.000 0.418 201 L N -1.910 119.390 121.223 0.129 0.000 2.046 201 L HA -0.366 nan 4.340 nan 0.000 0.208 201 L C 2.067 178.978 176.870 0.067 0.000 1.077 201 L CA 2.695 57.647 54.840 0.187 0.000 0.747 201 L CB -0.646 41.553 42.059 0.233 0.000 0.896 201 L HN -0.439 7.862 8.230 0.119 0.000 0.432 202 A N -0.979 121.856 122.820 0.024 0.000 1.877 202 A HA -0.400 nan 4.320 nan 0.000 0.216 202 A C 1.823 179.378 177.584 -0.048 0.000 1.186 202 A CA 3.246 55.268 52.037 -0.025 0.000 0.620 202 A CB -1.163 17.830 19.000 -0.011 0.000 0.822 202 A HN -0.050 8.118 8.150 0.029 0.000 0.443 203 H N -0.329 118.688 119.070 -0.088 0.000 2.321 203 H HA -0.339 nan 4.556 nan 0.000 0.300 203 H C 2.113 177.353 175.328 -0.146 0.000 1.087 203 H CA 4.192 60.185 56.048 -0.092 0.000 1.319 203 H CB 0.466 30.194 29.762 -0.056 0.000 1.379 203 H HN -0.012 8.345 8.280 0.128 0.000 0.501 204 E N -0.612 119.516 120.200 -0.121 0.000 2.072 204 E HA -0.326 nan 4.350 nan 0.000 0.191 204 E C 2.387 178.646 176.600 -0.568 0.000 0.985 204 E CA 2.720 58.975 56.400 -0.242 0.000 0.801 204 E CB -0.166 29.496 29.700 -0.063 0.000 0.750 204 E HN -0.067 8.298 8.360 0.008 0.000 0.452 205 G N -1.216 107.045 108.800 -0.898 0.000 2.446 205 G HA2 -0.359 nan 3.960 nan 0.000 0.217 205 G HA3 -0.359 nan 3.960 nan 0.000 0.217 205 G C 1.605 176.191 174.900 -0.523 0.000 1.168 205 G CA 2.337 46.690 45.100 -1.246 0.000 0.771 205 G HN 0.160 8.057 8.290 -0.654 0.000 0.551 206 S N 2.615 118.109 115.700 -0.344 0.000 2.359 206 S HA -0.258 nan 4.470 nan 0.000 0.224 206 S C 1.954 176.443 174.600 -0.185 0.000 1.035 206 S CA 4.086 62.167 58.200 -0.198 0.000 1.018 206 S CB -0.167 62.924 63.200 -0.181 0.000 0.876 206 S HN -0.449 7.655 8.310 -0.344 0.000 0.448 207 L N 1.618 122.665 121.223 -0.294 0.000 2.046 207 L HA -0.260 nan 4.340 nan 0.000 0.208 207 L C 1.425 178.192 176.870 -0.171 0.000 1.077 207 L CA 3.078 57.769 54.840 -0.250 0.000 0.747 207 L CB -0.375 41.498 42.059 -0.309 0.000 0.896 207 L HN -0.153 7.847 8.230 -0.384 0.000 0.432 208 M N -2.028 117.452 119.600 -0.200 0.000 2.117 208 M HA -0.395 nan 4.480 nan 0.000 0.262 208 M C 2.680 178.992 176.300 0.020 0.000 1.065 208 M CA 2.221 57.452 55.300 -0.115 0.000 1.114 208 M CB -1.389 31.108 32.600 -0.172 0.000 1.361 208 M HN 0.003 8.118 8.290 -0.292 0.000 0.408 209 K N -1.090 119.306 120.400 -0.008 0.000 2.148 209 K HA -0.280 nan 4.320 nan 0.000 0.204 209 K C 1.990 178.549 176.600 -0.069 0.000 1.050 209 K CA 3.145 59.469 56.287 0.062 0.000 0.942 209 K CB -0.326 32.247 32.500 0.120 0.000 0.724 209 K HN -0.242 7.959 8.250 -0.082 0.000 0.446 210 A N -0.005 122.737 122.820 -0.130 0.000 1.898 210 A HA -0.164 nan 4.320 nan 0.000 0.216 210 A C 2.262 179.762 177.584 -0.140 0.000 1.181 210 A CA 3.041 54.925 52.037 -0.254 0.000 0.620 210 A CB -0.793 18.128 19.000 -0.132 0.000 0.819 210 A HN -0.221 7.777 8.150 -0.073 0.109 0.442 211 L N -2.227 118.964 121.223 -0.054 0.000 2.056 211 L HA -0.403 nan 4.340 nan 0.000 0.207 211 L C 1.753 178.642 176.870 0.033 0.000 1.078 211 L CA 3.035 57.870 54.840 -0.008 0.000 0.749 211 L CB -0.245 41.815 42.059 0.001 0.000 0.901 211 L HN -0.188 8.009 8.230 -0.055 0.000 0.433 212 Y N -0.554 119.732 120.300 -0.025 0.000 2.181 212 Y HA -0.519 nan 4.550 nan 0.000 0.288 212 Y C 1.799 177.648 175.900 -0.086 0.000 1.146 212 Y CA 4.333 62.426 58.100 -0.012 0.000 1.164 212 Y CB -0.068 38.421 38.460 0.048 0.000 0.982 212 Y HN 0.018 8.415 8.280 0.194 0.000 0.515 213 T N 2.305 116.800 114.554 -0.100 0.000 2.867 213 T HA -0.333 nan 4.350 nan 0.000 0.268 213 T C 1.545 176.092 174.700 -0.256 0.000 1.057 213 T CA 5.089 67.057 62.100 -0.220 0.000 1.136 213 T CB -0.828 67.838 68.868 -0.338 0.000 0.874 213 T HN -0.234 7.902 8.240 -0.032 0.086 0.466 214 H N 3.090 122.002 119.070 -0.263 0.000 2.357 214 H HA -0.219 nan 4.556 nan 0.000 0.301 214 H C 1.855 176.999 175.328 -0.308 0.000 1.082 214 H CA 4.236 60.140 56.048 -0.239 0.000 1.342 214 H CB 0.171 29.828 29.762 -0.174 0.000 1.389 214 H HN -0.192 7.948 8.280 -0.054 0.108 0.511 215 L N -1.564 119.487 121.223 -0.287 0.000 2.093 215 L HA -0.343 nan 4.340 nan 0.000 0.208 215 L C 1.849 178.427 176.870 -0.486 0.000 1.085 215 L CA 2.767 57.378 54.840 -0.382 0.000 0.755 215 L CB -0.234 41.610 42.059 -0.358 0.000 0.904 215 L HN 0.058 8.087 8.230 -0.200 0.081 0.435 216 Q N -0.850 118.618 119.800 -0.554 0.000 2.226 216 Q HA -0.366 nan 4.340 nan 0.000 0.204 216 Q C 2.199 177.938 176.000 -0.435 0.000 0.975 216 Q CA 3.600 59.110 55.803 -0.489 0.000 0.866 216 Q CB -0.073 28.374 28.738 -0.485 0.000 0.915 216 Q HN 0.009 7.908 8.270 -0.619 0.000 0.440 217 T N 1.355 115.633 114.554 -0.459 0.000 2.851 217 T HA -0.123 nan 4.350 nan 0.000 0.262 217 T C 2.317 176.824 174.700 -0.322 0.000 1.043 217 T CA 3.579 65.427 62.100 -0.420 0.000 1.140 217 T CB -0.557 68.073 68.868 -0.397 0.000 0.872 217 T HN -0.463 7.357 8.240 -0.478 0.133 0.446 218 R N -0.147 120.023 120.500 -0.551 0.000 2.081 218 R HA -0.083 nan 4.340 nan 0.000 0.235 218 R C 2.144 178.172 176.300 -0.453 0.000 1.131 218 R CA 1.991 57.673 56.100 -0.695 0.000 0.960 218 R CB -0.421 29.018 30.300 -1.435 0.000 0.856 218 R HN -0.228 7.638 8.270 -0.674 0.000 0.436 219 T N -6.665 107.687 114.554 -0.336 0.000 3.100 219 T HA -0.035 nan 4.350 nan 0.000 0.253 219 T C -0.173 174.561 174.700 0.057 0.000 1.118 219 T CA -1.028 61.016 62.100 -0.095 0.000 1.058 219 T CB 0.033 68.852 68.868 -0.082 0.000 0.953 219 T HN -0.446 7.550 8.240 -0.407 0.000 0.515 220 W N 0.171 121.353 121.300 -0.197 0.000 6.199 220 W HA -0.338 nan 4.660 nan 0.000 0.416 220 W C -1.061 175.395 176.519 -0.104 0.000 1.636 220 W CA -0.014 57.247 57.345 -0.140 0.000 1.040 220 W CB -1.698 27.697 29.460 -0.107 0.000 2.854 220 W HN -0.840 7.123 8.180 -0.050 0.187 1.467 221 T N 3.300 117.733 114.554 -0.203 0.000 2.747 221 T HA 0.101 nan 4.350 nan 0.000 0.301 221 T C -0.453 174.130 174.700 -0.196 0.000 0.952 221 T CA 0.612 62.628 62.100 -0.140 0.000 0.983 221 T CB 0.038 68.829 68.868 -0.129 0.000 0.930 221 T HN -0.302 7.770 8.240 -0.279 0.000 0.494 222 I N 4.493 124.986 120.570 -0.128 0.000 2.474 222 I HA -0.041 nan 4.170 nan 0.000 0.287 222 I C 0.544 176.626 176.117 -0.059 0.000 1.048 222 I CA 0.799 62.025 61.300 -0.123 0.000 1.383 222 I CB 0.787 38.759 38.000 -0.047 0.000 1.412 222 I HN 0.221 8.400 8.210 -0.051 0.000 0.531 223 N N 3.064 121.729 118.700 -0.058 0.000 2.667 223 N HA -0.195 nan 4.740 nan 0.000 0.263 223 N C -2.042 173.476 175.510 0.013 0.000 1.038 223 N CA 0.069 53.111 53.050 -0.015 0.000 0.749 223 N CB -0.595 37.890 38.487 -0.003 0.000 0.892 223 N HN 0.351 8.677 8.380 -0.090 0.000 0.546 224 P HA 0.155 nan 4.420 nan 0.000 0.279 224 P C 0.529 177.890 177.300 0.101 0.000 1.276 224 P CA -0.292 62.858 63.100 0.082 0.000 0.801 224 P CB 1.291 33.069 31.700 0.130 0.000 1.127 225 T N -5.104 109.516 114.554 0.110 0.000 2.788 225 T HA -0.114 nan 4.350 nan 0.000 0.268 225 T C 0.831 175.542 174.700 0.017 0.000 1.044 225 T CA 0.248 62.388 62.100 0.066 0.000 1.139 225 T CB -0.081 68.828 68.868 0.069 0.000 0.867 225 T HN 0.397 8.714 8.240 0.129 0.000 0.454 226 G N 1.999 110.798 108.800 -0.003 0.000 2.707 226 G HA2 -0.331 nan 3.960 nan 0.000 0.686 226 G HA3 -0.331 nan 3.960 nan 0.000 0.686 226 G C -2.186 172.421 174.900 -0.488 0.000 1.315 226 G CA -0.610 44.304 45.100 -0.310 0.000 0.832 226 G HN -0.619 7.766 8.290 0.159 0.000 0.573 227 I N -4.803 115.371 120.570 -0.660 0.000 2.693 227 I HA 0.484 nan 4.170 nan 0.000 0.303 227 I C -1.582 174.412 176.117 -0.206 0.000 1.025 227 I CA -1.671 59.403 61.300 -0.378 0.000 1.086 227 I CB 3.087 40.911 38.000 -0.292 0.000 1.268 227 I HN -0.039 7.725 8.210 -0.742 0.000 0.440 228 R N -0.643 119.751 120.500 -0.176 0.000 2.787 228 R HA 0.571 nan 4.340 nan 0.000 0.271 228 R C -1.929 174.238 176.300 -0.222 0.000 0.993 228 R CA -3.097 52.836 56.100 -0.278 0.000 0.993 228 R CB 2.864 32.880 30.300 -0.473 0.000 1.155 228 R HN -0.210 7.954 8.270 -0.177 0.000 0.486 229 Y N 1.724 121.757 120.300 -0.445 0.000 2.331 229 Y HA 0.348 nan 4.550 nan 0.000 0.326 229 Y C -2.718 173.022 175.900 -0.267 0.000 1.020 229 Y CA -1.279 56.708 58.100 -0.189 0.000 1.136 229 Y CB 3.153 41.605 38.460 -0.012 0.000 1.157 229 Y HN 0.496 8.923 8.280 -0.319 -0.338 0.444 230 Y N 6.226 126.439 120.300 -0.144 0.000 2.528 230 Y HA 0.662 nan 4.550 nan 0.000 0.335 230 Y C -1.748 174.114 175.900 -0.062 0.000 1.093 230 Y CA -2.604 55.512 58.100 0.027 0.000 1.134 230 Y CB 3.696 42.299 38.460 0.237 0.000 1.253 230 Y HN 0.591 8.709 8.280 -0.270 0.000 0.478 231 A N -1.315 121.703 122.820 0.332 0.000 2.454 231 A HA 0.955 nan 4.320 nan 0.000 0.302 231 A C -2.657 175.193 177.584 0.443 0.000 1.079 231 A CA -1.874 50.362 52.037 0.333 0.000 0.731 231 A CB 3.517 22.708 19.000 0.318 0.000 1.299 231 A HN 0.414 8.815 8.150 0.417 0.000 0.413 232 A N -0.201 122.882 122.820 0.438 0.000 2.572 232 A HA 1.052 nan 4.320 nan 0.000 0.295 232 A C -2.861 174.863 177.584 0.234 0.000 1.072 232 A CA -0.837 51.415 52.037 0.359 0.000 0.691 232 A CB 3.533 22.688 19.000 0.259 0.000 1.291 232 A HN 0.027 8.435 8.150 0.430 0.000 0.404 233 A N 0.488 123.380 122.820 0.120 0.000 2.609 233 A HA 0.726 nan 4.320 nan 0.000 0.291 233 A C 0.044 177.640 177.584 0.020 0.000 1.096 233 A CA -0.684 51.283 52.037 -0.117 0.000 0.684 233 A CB 2.818 21.337 19.000 -0.801 0.000 1.282 233 A HN 0.078 8.340 8.150 0.187 0.000 0.412 234 T N -3.564 110.919 114.554 -0.118 0.000 3.007 234 T HA -0.226 nan 4.350 nan 0.000 0.270 234 T C 0.343 175.026 174.700 -0.029 0.000 1.107 234 T CA 2.497 64.573 62.100 -0.041 0.000 1.118 234 T CB 0.063 68.853 68.868 -0.129 0.000 0.889 234 T HN 0.335 8.378 8.240 -0.328 0.000 0.506 235 S N -0.445 115.222 115.700 -0.055 0.000 2.566 235 S HA 0.233 nan 4.470 nan 0.000 0.273 235 S C -2.407 172.208 174.600 0.024 0.000 1.157 235 S CA -0.447 57.746 58.200 -0.012 0.000 0.938 235 S CB 1.535 64.723 63.200 -0.020 0.000 1.087 235 S HN -0.452 7.740 8.310 -0.119 0.047 0.474 236 I N -0.241 120.375 120.570 0.077 0.000 2.689 236 I HA 0.744 nan 4.170 nan 0.000 0.299 236 I C -1.704 174.473 176.117 0.100 0.000 1.059 236 I CA -2.568 58.825 61.300 0.155 0.000 1.055 236 I CB 3.402 41.519 38.000 0.194 0.000 1.243 236 I HN -0.141 8.103 8.210 0.057 0.000 0.425 237 G N 2.660 111.525 108.800 0.108 0.000 2.642 237 G HA2 0.358 nan 3.960 nan 0.000 0.293 237 G HA3 0.358 nan 3.960 nan 0.000 0.293 237 G C -1.100 173.826 174.900 0.043 0.000 1.341 237 G CA -1.141 43.995 45.100 0.060 0.000 0.916 237 G HN 0.099 8.785 8.290 0.152 -0.305 0.474 238 N N 0.680 119.394 118.700 0.022 0.000 2.132 238 N HA -0.437 nan 4.740 nan 0.000 0.191 238 N C 1.969 177.481 175.510 0.004 0.000 1.015 238 N CA 3.198 56.252 53.050 0.008 0.000 0.864 238 N CB -0.013 38.476 38.487 0.003 0.000 1.006 238 N HN 0.390 8.782 8.380 0.020 0.000 0.430 239 A N -2.061 120.766 122.820 0.012 0.000 2.019 239 A HA -0.209 nan 4.320 nan 0.000 0.219 239 A C 1.767 179.349 177.584 -0.004 0.000 1.164 239 A CA 2.450 54.491 52.037 0.006 0.000 0.644 239 A CB -1.039 17.971 19.000 0.016 0.000 0.805 239 A HN 0.149 8.295 8.150 0.020 0.015 0.449 240 D N -1.566 118.837 120.400 0.005 0.000 2.123 240 D HA -0.168 nan 4.640 nan 0.000 0.200 240 D C 2.255 178.492 176.300 -0.105 0.000 0.976 240 D CA 3.097 57.069 54.000 -0.047 0.000 0.831 240 D CB -0.210 40.604 40.800 0.023 0.000 0.974 240 D HN -0.138 8.115 8.370 0.032 0.136 0.469 241 V N 0.607 120.485 119.914 -0.060 0.000 2.490 241 V HA -0.336 nan 4.120 nan 0.000 0.250 241 V C 2.110 178.169 176.094 -0.058 0.000 1.061 241 V CA 3.159 65.421 62.300 -0.063 0.000 1.064 241 V CB -0.726 31.074 31.823 -0.039 0.000 0.670 241 V HN -0.788 7.386 8.190 -0.026 0.000 0.461 242 I N -0.032 120.510 120.570 -0.046 0.000 2.091 242 I HA -0.476 nan 4.170 nan 0.000 0.239 242 I C 1.692 177.781 176.117 -0.046 0.000 1.061 242 I CA 3.593 64.871 61.300 -0.038 0.000 1.317 242 I CB -0.674 37.310 38.000 -0.028 0.000 1.031 242 I HN -0.548 7.615 8.210 -0.039 0.024 0.401 243 G N -2.503 106.262 108.800 -0.059 0.000 2.430 243 G HA2 -0.119 nan 3.960 nan 0.000 0.216 243 G HA3 -0.119 nan 3.960 nan 0.000 0.216 243 G C 1.029 175.885 174.900 -0.074 0.000 1.146 243 G CA 1.185 46.249 45.100 -0.061 0.000 0.793 243 G HN -0.295 7.957 8.290 -0.063 0.000 0.537 244 L N 0.494 121.653 121.223 -0.106 0.000 2.109 244 L HA -0.225 nan 4.340 nan 0.000 0.207 244 L C 0.858 177.697 176.870 -0.051 0.000 1.086 244 L CA 2.003 56.783 54.840 -0.100 0.000 0.760 244 L CB 0.185 42.142 42.059 -0.171 0.000 0.910 244 L HN -0.731 7.425 8.230 -0.123 0.000 0.437 245 K N -3.871 116.500 120.400 -0.049 0.000 2.708 245 K HA -0.012 nan 4.320 nan 0.000 0.219 245 K C -0.587 175.993 176.600 -0.034 0.000 1.068 245 K CA -0.214 56.053 56.287 -0.033 0.000 1.212 245 K CB -0.631 31.850 32.500 -0.031 0.000 0.978 245 K HN -0.601 7.613 8.250 -0.059 0.000 0.475 246 T N 0.747 115.278 114.554 -0.038 0.000 2.849 246 T HA 0.139 nan 4.350 nan 0.000 0.284 246 T C -0.551 174.122 174.700 -0.045 0.000 1.004 246 T CA -0.673 61.404 62.100 -0.038 0.000 1.021 246 T CB 1.498 70.344 68.868 -0.036 0.000 1.013 246 T HN -0.485 7.628 8.240 -0.040 0.103 0.527 247 V N -1.351 118.533 119.914 -0.050 0.000 2.901 247 V HA 0.147 nan 4.120 nan 0.000 0.307 247 V C -0.787 175.259 176.094 -0.079 0.000 1.084 247 V CA -1.037 61.222 62.300 -0.069 0.000 1.184 247 V CB -0.050 31.727 31.823 -0.078 0.000 0.941 247 V HN 0.069 8.232 8.190 -0.045 0.000 0.493 248 A N 4.719 127.478 122.820 -0.103 0.000 2.454 248 A HA 0.126 nan 4.320 nan 0.000 0.260 248 A C 1.397 178.907 177.584 -0.123 0.000 1.106 248 A CA -0.060 51.921 52.037 -0.093 0.000 0.780 248 A CB 0.742 19.701 19.000 -0.068 0.000 1.044 248 A HN 0.459 8.440 8.150 -0.114 0.101 0.498 249 T N 7.408 121.927 114.554 -0.059 0.000 2.721 249 T HA -0.371 nan 4.350 nan 0.000 0.268 249 T C 1.755 176.432 174.700 -0.038 0.000 1.038 249 T CA 4.499 66.575 62.100 -0.041 0.000 1.145 249 T CB -0.604 68.255 68.868 -0.015 0.000 0.858 249 T HN 0.201 8.412 8.240 -0.050 0.000 0.459 250 H N -0.928 118.117 119.070 -0.042 0.000 2.457 250 H HA -0.091 nan 4.556 nan 0.000 0.294 250 H C 1.115 176.427 175.328 -0.025 0.000 1.064 250 H CA 1.989 58.019 56.048 -0.030 0.000 1.330 250 H CB -0.937 28.809 29.762 -0.027 0.000 1.395 250 H HN 0.049 8.397 8.280 0.146 0.020 0.541 251 S N 0.191 115.519 115.700 -0.620 0.000 2.447 251 S HA -0.214 nan 4.470 nan 0.000 0.233 251 S C 2.295 176.791 174.600 -0.174 0.000 1.006 251 S CA 3.231 61.192 58.200 -0.399 0.000 0.957 251 S CB -0.445 62.539 63.200 -0.359 0.000 0.773 251 S HN -0.348 7.514 8.310 -0.706 0.025 0.507 252 I N 0.660 121.154 120.570 -0.128 0.000 2.614 252 I HA -0.238 nan 4.170 nan 0.000 0.258 252 I C 0.783 176.874 176.117 -0.044 0.000 1.189 252 I CA 2.553 63.811 61.300 -0.070 0.000 1.462 252 I CB 0.053 38.023 38.000 -0.050 0.000 1.092 252 I HN -0.546 7.537 8.210 -0.144 0.040 0.442 253 T N -7.031 107.502 114.554 -0.036 0.000 3.069 253 T HA 0.196 nan 4.350 nan 0.000 0.252 253 T C -0.534 174.162 174.700 -0.007 0.000 1.053 253 T CA -0.661 61.432 62.100 -0.011 0.000 0.964 253 T CB 0.547 69.421 68.868 0.009 0.000 1.005 253 T HN -0.518 7.550 8.240 -0.047 0.143 0.532 254 D N 1.456 121.844 120.400 -0.020 0.000 2.686 254 D HA 0.137 nan 4.640 nan 0.000 0.249 254 D C 0.106 176.391 176.300 -0.024 0.000 1.260 254 D CA -0.193 53.801 54.000 -0.011 0.000 0.910 254 D CB 2.267 43.075 40.800 0.013 0.000 1.323 254 D HN -0.777 7.407 8.370 -0.044 0.160 0.561 255 V N 4.341 124.245 119.914 -0.018 0.000 3.129 255 V HA 0.030 nan 4.120 nan 0.000 0.259 255 V C 0.579 176.663 176.094 -0.017 0.000 1.116 255 V CA 1.428 63.716 62.300 -0.020 0.000 1.127 255 V CB 0.035 31.849 31.823 -0.014 0.000 0.742 255 V HN 0.468 8.651 8.190 -0.012 0.000 0.474 256 K N 0.577 120.969 120.400 -0.014 0.000 2.211 256 K HA -0.150 nan 4.320 nan 0.000 0.204 256 K C 0.365 176.955 176.600 -0.015 0.000 1.047 256 K CA 0.843 57.122 56.287 -0.014 0.000 0.935 256 K CB -0.038 32.452 32.500 -0.017 0.000 0.728 256 K HN 0.218 8.610 8.250 -0.012 -0.148 0.452 257 S N -1.376 114.316 115.700 -0.014 0.000 2.638 257 S HA 0.197 nan 4.470 nan 0.000 0.302 257 S C -0.100 174.489 174.600 -0.017 0.000 1.096 257 S CA -0.906 57.288 58.200 -0.010 0.000 0.953 257 S CB 2.623 65.827 63.200 0.008 0.000 1.107 257 S HN -0.653 7.753 8.310 -0.016 -0.106 0.503 258 L N 2.259 123.474 121.223 -0.013 0.000 2.485 258 L HA -0.008 nan 4.340 nan 0.000 0.275 258 L C -1.986 174.863 176.870 -0.035 0.000 1.207 258 L CA -1.449 53.380 54.840 -0.019 0.000 0.855 258 L CB -0.317 41.736 42.059 -0.010 0.000 1.114 258 L HN 0.071 8.297 8.230 -0.006 0.000 0.485 259 P HA -0.003 nan 4.420 nan 0.000 0.267 259 P C -1.949 175.313 177.300 -0.063 0.000 1.205 259 P CA -0.321 62.736 63.100 -0.071 0.000 0.765 259 P CB 0.359 32.023 31.700 -0.059 0.000 0.828 260 Q N 3.661 123.408 119.800 -0.089 0.000 2.257 260 Q HA 0.339 nan 4.340 nan 0.000 0.262 260 Q C -0.671 175.291 176.000 -0.064 0.000 0.997 260 Q CA -1.499 54.270 55.803 -0.058 0.000 0.873 260 Q CB 2.959 31.678 28.738 -0.031 0.000 1.312 260 Q HN -0.091 8.092 8.270 -0.144 0.000 0.450 261 S N 1.057 116.734 115.700 -0.039 0.000 2.616 261 S HA 0.441 nan 4.470 nan 0.000 0.277 261 S C 0.126 174.705 174.600 -0.035 0.000 1.234 261 S CA -1.396 56.783 58.200 -0.035 0.000 1.028 261 S CB 0.899 64.088 63.200 -0.018 0.000 0.988 261 S HN 0.701 8.994 8.310 -0.028 0.000 0.522 262 A N 5.592 128.385 122.820 -0.046 0.000 1.873 262 A HA -0.017 nan 4.320 nan 0.000 0.215 262 A C -0.170 177.399 177.584 -0.025 0.000 1.186 262 A CA 2.497 54.488 52.037 -0.077 0.000 0.616 262 A CB 0.290 19.233 19.000 -0.094 0.000 0.823 262 A HN 0.749 8.872 8.150 -0.045 0.000 0.442 263 V N -2.530 117.411 119.914 0.045 0.000 2.357 263 V HA 0.085 nan 4.120 nan 0.000 0.284 263 V C -0.330 175.808 176.094 0.073 0.000 1.018 263 V CA -0.821 61.575 62.300 0.160 0.000 0.841 263 V CB 0.040 31.960 31.823 0.162 0.000 0.991 263 V HN -0.846 7.351 8.190 0.011 0.000 0.437 264 D N 6.945 127.368 120.400 0.038 0.000 2.183 264 D HA -0.105 nan 4.640 nan 0.000 0.203 264 D C 0.101 176.460 176.300 0.098 0.000 0.969 264 D CA 3.813 57.825 54.000 0.019 0.000 0.842 264 D CB 1.059 41.810 40.800 -0.083 0.000 0.957 264 D HN 0.463 8.847 8.370 0.023 0.000 0.484 265 E N -3.957 116.354 120.200 0.185 0.000 2.363 265 E HA 0.310 nan 4.350 nan 0.000 0.281 265 E C -2.403 174.115 176.600 -0.136 0.000 0.953 265 E CA -0.677 55.721 56.400 -0.004 0.000 0.778 265 E CB 4.532 34.197 29.700 -0.059 0.000 1.220 265 E HN -0.830 7.675 8.360 0.242 0.000 0.431 266 I N 1.844 122.204 120.570 -0.349 0.000 2.404 266 I HA 0.556 nan 4.170 nan 0.000 0.293 266 I C -1.087 174.776 176.117 -0.424 0.000 0.992 266 I CA -0.804 60.390 61.300 -0.177 0.000 1.149 266 I CB 1.626 39.616 38.000 -0.017 0.000 1.315 266 I HN 0.237 8.218 8.210 -0.383 0.000 0.446 267 F N 6.578 126.573 119.950 0.076 0.000 2.522 267 F HA 0.281 nan 4.527 nan 0.000 0.324 267 F C -1.265 174.566 175.800 0.052 0.000 1.077 267 F CA -1.677 56.326 58.000 0.005 0.000 0.944 267 F CB 3.982 42.937 39.000 -0.074 0.000 1.175 267 F HN 0.864 9.245 8.300 0.323 0.113 0.468 268 K N 2.109 122.629 120.400 0.199 0.000 2.253 268 K HA 0.368 nan 4.320 nan 0.000 0.277 268 K C -1.060 175.601 176.600 0.102 0.000 1.053 268 K CA -0.674 55.689 56.287 0.125 0.000 0.892 268 K CB 0.617 33.157 32.500 0.067 0.000 1.102 268 K HN 0.325 8.685 8.250 0.183 0.000 0.469 269 I N 8.310 128.955 120.570 0.125 0.000 2.537 269 I HA 0.104 nan 4.170 nan 0.000 0.276 269 I C -1.917 174.258 176.117 0.097 0.000 1.063 269 I CA -0.503 60.845 61.300 0.080 0.000 1.144 269 I CB 0.669 38.738 38.000 0.116 0.000 1.252 269 I HN 0.955 9.157 8.210 0.172 0.111 0.480 270 N N 5.446 124.067 118.700 -0.133 0.000 2.238 270 N HA 0.227 nan 4.740 nan 0.000 0.235 270 N C -1.925 173.198 175.510 -0.644 0.000 1.209 270 N CA -1.034 51.906 53.050 -0.184 0.000 0.879 270 N CB 2.022 40.472 38.487 -0.061 0.000 1.136 270 N HN 0.359 8.988 8.380 -0.157 -0.343 0.517 271 S N -5.734 109.308 115.700 -1.096 0.000 2.615 271 S HA 0.106 nan 4.470 nan 0.000 0.268 271 S C -0.642 173.456 174.600 -0.836 0.000 1.146 271 S CA -1.222 56.306 58.200 -1.121 0.000 0.818 271 S CB 1.784 64.732 63.200 -0.420 0.000 1.111 271 S HN -0.760 6.973 8.310 -0.869 0.056 0.465 272 V N 1.136 120.846 119.914 -0.340 0.000 2.407 272 V HA -0.284 nan 4.120 nan 0.000 0.248 272 V C 1.509 177.602 176.094 -0.001 0.000 1.055 272 V CA 4.669 66.998 62.300 0.048 0.000 1.049 272 V CB -0.367 31.556 31.823 0.167 0.000 0.662 272 V HN 0.884 8.913 8.190 -0.268 0.000 0.455 273 L N -2.589 118.599 121.223 -0.058 0.000 2.201 273 L HA -0.372 nan 4.340 nan 0.000 0.212 273 L C 1.950 178.785 176.870 -0.059 0.000 1.105 273 L CA 2.875 57.698 54.840 -0.029 0.000 0.775 273 L CB -0.838 41.203 42.059 -0.031 0.000 0.913 273 L HN -0.602 7.555 8.230 -0.100 0.014 0.440 274 D N -0.276 120.050 120.400 -0.123 0.000 2.183 274 D HA -0.147 nan 4.640 nan 0.000 0.203 274 D C 2.479 178.699 176.300 -0.133 0.000 0.969 274 D CA 3.400 57.328 54.000 -0.120 0.000 0.842 274 D CB -0.325 40.383 40.800 -0.153 0.000 0.957 274 D HN -0.583 7.551 8.370 -0.186 0.125 0.484 275 V N 0.909 120.752 119.914 -0.117 0.000 2.307 275 V HA -0.430 nan 4.120 nan 0.000 0.245 275 V C 1.740 177.700 176.094 -0.224 0.000 1.045 275 V CA 4.477 66.693 62.300 -0.139 0.000 1.024 275 V CB -0.572 31.246 31.823 -0.008 0.000 0.651 275 V HN -0.427 7.578 8.190 -0.109 0.120 0.449 276 D N -0.680 119.657 120.400 -0.105 0.000 2.123 276 D HA -0.305 nan 4.640 nan 0.000 0.196 276 D C 2.693 178.929 176.300 -0.107 0.000 0.992 276 D CA 3.707 57.668 54.000 -0.066 0.000 0.833 276 D CB -0.841 40.065 40.800 0.176 0.000 0.954 276 D HN -0.188 8.168 8.370 -0.024 0.000 0.455 277 S N 0.843 116.497 115.700 -0.076 0.000 2.356 277 S HA -0.322 nan 4.470 nan 0.000 0.223 277 S C 2.148 176.662 174.600 -0.144 0.000 1.032 277 S CA 3.452 61.620 58.200 -0.055 0.000 1.005 277 S CB 0.065 63.247 63.200 -0.029 0.000 0.867 277 S HN -0.296 7.977 8.310 -0.061 0.000 0.449 278 C N 2.594 121.716 119.300 -0.297 0.000 2.432 278 C HA -0.264 nan 4.460 nan 0.000 0.277 278 C C 1.756 176.388 174.990 -0.597 0.000 1.249 278 C CA 3.475 62.115 59.018 -0.631 0.000 1.725 278 C CB -1.478 25.762 27.740 -0.834 0.000 2.028 278 C HN -0.282 7.792 8.230 -0.260 0.000 0.477 279 L N -1.014 119.873 121.223 -0.561 0.000 2.083 279 L HA -0.476 nan 4.340 nan 0.000 0.209 279 L C 2.468 179.103 176.870 -0.392 0.000 1.083 279 L CA 3.196 57.662 54.840 -0.624 0.000 0.752 279 L CB -0.369 41.030 42.059 -1.100 0.000 0.899 279 L HN 0.316 8.223 8.230 -0.537 0.000 0.433 280 S N -2.283 113.286 115.700 -0.217 0.000 2.423 280 S HA -0.283 nan 4.470 nan 0.000 0.231 280 S C 1.230 175.844 174.600 0.024 0.000 1.014 280 S CA 3.056 61.286 58.200 0.050 0.000 0.965 280 S CB -0.022 63.260 63.200 0.138 0.000 0.785 280 S HN 0.028 8.185 8.310 -0.255 0.000 0.495 281 H N 2.335 121.330 119.070 -0.125 0.000 2.465 281 H HA -0.044 nan 4.556 nan 0.000 0.289 281 H C 1.026 176.275 175.328 -0.132 0.000 1.022 281 H CA 2.658 58.655 56.048 -0.085 0.000 1.340 281 H CB 1.092 30.832 29.762 -0.037 0.000 1.437 281 H HN -0.628 7.517 8.280 -0.010 0.129 0.539 282 I N -2.857 117.645 120.570 -0.112 0.000 3.030 282 I HA -0.137 nan 4.170 nan 0.000 0.270 282 I C -0.107 175.898 176.117 -0.186 0.000 1.211 282 I CA -0.309 60.864 61.300 -0.213 0.000 1.479 282 I CB 0.069 37.785 38.000 -0.472 0.000 1.105 282 I HN -0.265 7.730 8.210 -0.191 0.100 0.447 283 L N 0.000 121.136 121.223 -0.144 0.000 2.949 283 L HA 0.000 nan 4.340 nan 0.000 0.249 283 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 283 L CB 0.000 42.100 42.059 0.069 0.000 0.961 283 L HN 0.000 8.158 8.230 -0.120 0.000 0.502