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 2p3f_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.107 176.117 -0.016 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 2.366 122.269 119.914 -0.018 0.000 2.259 17 V HA 0.681 4.801 4.120 0.000 0.000 0.267 17 V C 0.630 176.724 176.094 -0.001 0.000 1.051 17 V CA -0.247 62.047 62.300 -0.009 0.000 0.830 17 V CB 0.454 32.258 31.823 -0.031 0.000 1.080 17 V HN 1.155 nan 8.190 nan 0.000 0.467 18 G N 3.195 111.998 108.800 0.005 0.000 3.273 18 G HA2 0.262 4.222 3.960 0.000 0.000 0.325 18 G HA3 0.262 4.222 3.960 0.000 0.000 0.325 18 G C 0.338 175.233 174.900 -0.007 0.000 0.960 18 G CA 0.243 45.345 45.100 0.003 0.000 0.808 18 G HN 1.378 nan 8.290 nan 0.000 0.387 19 G N 1.893 110.684 108.800 -0.014 0.000 3.450 19 G HA2 0.854 4.814 3.960 0.000 0.000 0.147 19 G HA3 0.854 4.814 3.960 0.000 0.000 0.147 19 G C -0.211 174.674 174.900 -0.025 0.000 1.269 19 G CA 1.231 46.319 45.100 -0.021 0.000 1.388 19 G HN 1.942 nan 8.290 nan 0.000 0.731 20 Q N -0.265 119.512 119.800 -0.038 0.000 2.903 20 Q HA 0.320 4.660 4.340 0.000 0.000 0.277 20 Q C -1.817 174.147 176.000 -0.059 0.000 0.933 20 Q CA -0.871 54.908 55.803 -0.039 0.000 0.822 20 Q CB 1.090 29.808 28.738 -0.034 0.000 1.693 20 Q HN 0.433 nan 8.270 nan 0.000 0.447 21 E N 0.432 120.598 120.200 -0.056 0.000 2.398 21 E HA 0.231 4.581 4.350 0.000 0.000 0.263 21 E C -0.513 176.034 176.600 -0.088 0.000 1.046 21 E CA -0.267 56.087 56.400 -0.076 0.000 0.908 21 E CB 0.806 30.473 29.700 -0.054 0.000 0.963 21 E HN 0.404 nan 8.360 nan 0.000 0.431 22 c N 3.254 121.781 118.600 -0.122 0.000 2.585 22 c HA 0.109 4.679 4.570 0.000 0.000 0.406 22 c C 0.938 174.958 174.090 -0.117 0.000 1.312 22 c CA -0.438 55.807 56.329 -0.140 0.000 1.924 22 c CB -0.681 41.712 42.510 -0.196 0.000 2.578 22 c HN 0.601 nan 8.230 nan 0.000 0.580 23 K N 1.401 121.738 120.400 -0.105 0.000 2.132 23 K HA 0.142 4.462 4.320 0.000 0.000 0.240 23 K C -0.029 176.510 176.600 -0.102 0.000 1.036 23 K CA -0.320 55.917 56.287 -0.084 0.000 0.888 23 K CB 0.373 32.833 32.500 -0.067 0.000 1.071 23 K HN 0.631 nan 8.250 nan 0.000 0.502 24 D N -0.860 119.493 120.400 -0.079 0.000 2.455 24 D HA 0.134 4.774 4.640 0.000 0.000 0.241 24 D C 0.988 177.224 176.300 -0.108 0.000 1.138 24 D CA 1.949 55.898 54.000 -0.085 0.000 0.877 24 D CB 0.504 41.270 40.800 -0.056 0.000 1.187 24 D HN 0.612 nan 8.370 nan 0.000 0.451 25 G N 2.997 111.714 108.800 -0.139 0.000 2.320 25 G HA2 -0.363 3.597 3.960 0.000 0.000 0.242 25 G HA3 -0.363 3.597 3.960 0.000 0.000 0.242 25 G C 1.215 175.961 174.900 -0.256 0.000 1.033 25 G CA 0.474 45.475 45.100 -0.165 0.000 0.620 25 G HN 0.588 nan 8.290 nan 0.000 0.517 26 E N -0.287 119.765 120.200 -0.247 0.000 2.038 26 E HA -0.130 4.220 4.350 0.000 0.000 0.195 26 E C 1.018 177.297 176.600 -0.535 0.000 1.000 26 E CA 1.626 57.840 56.400 -0.310 0.000 0.803 26 E CB -0.170 29.401 29.700 -0.216 0.000 0.750 26 E HN 0.586 nan 8.360 nan 0.000 0.448 27 c N 1.931 120.192 118.600 -0.565 0.000 2.792 27 c HA 0.219 4.789 4.570 0.000 0.000 0.306 27 c C -1.277 172.252 174.090 -0.935 0.000 1.462 27 c CA -1.125 54.717 56.329 -0.812 0.000 1.640 27 c CB -0.165 42.066 42.510 -0.465 0.000 2.434 27 c HN 0.340 nan 8.230 nan 0.000 0.538 28 P HA -0.086 nan 4.420 nan 0.000 0.226 28 P C 0.749 177.748 177.300 -0.503 0.000 1.153 28 P CA 1.238 63.916 63.100 -0.704 0.000 0.777 28 P CB -0.001 31.368 31.700 -0.551 0.000 0.794 29 W N -0.421 120.812 121.300 -0.112 0.000 3.256 29 W HA 0.395 5.055 4.660 0.000 0.000 0.269 29 W C 0.661 177.161 176.519 -0.032 0.000 1.310 29 W CA -0.699 56.596 57.345 -0.084 0.000 1.673 29 W CB -1.445 27.969 29.460 -0.076 0.000 1.115 29 W HN -0.107 nan 8.180 nan 0.000 0.686 30 Q N 2.656 122.404 119.800 -0.086 0.000 2.311 30 Q HA 0.448 4.788 4.340 0.000 0.000 0.272 30 Q C -0.417 175.629 176.000 0.076 0.000 1.012 30 Q CA 0.337 56.149 55.803 0.015 0.000 0.891 30 Q CB 0.940 29.617 28.738 -0.102 0.000 1.201 30 Q HN 0.252 nan 8.270 nan 0.000 0.391 31 A N 3.958 126.846 122.820 0.114 0.000 2.413 31 A HA 0.736 5.056 4.320 0.000 0.000 0.307 31 A C -1.872 175.785 177.584 0.121 0.000 1.087 31 A CA -0.765 51.343 52.037 0.117 0.000 0.750 31 A CB 1.396 20.464 19.000 0.112 0.000 1.296 31 A HN 0.686 nan 8.150 nan 0.000 0.423 32 L N 2.013 123.299 121.223 0.105 0.000 2.349 32 L HA 0.574 4.914 4.340 0.000 0.000 0.278 32 L C -1.037 175.834 176.870 0.001 0.000 0.996 32 L CA -0.339 54.535 54.840 0.057 0.000 0.825 32 L CB 1.169 43.231 42.059 0.005 0.000 1.243 32 L HN 0.640 nan 8.230 nan 0.000 0.412 33 L N 6.371 127.521 121.223 -0.121 0.000 2.331 33 L HA 0.480 4.820 4.340 0.000 0.000 0.278 33 L C -0.056 176.778 176.870 -0.060 0.000 1.106 33 L CA -0.444 54.317 54.840 -0.131 0.000 0.824 33 L CB 0.991 42.656 42.059 -0.658 0.000 1.142 33 L HN 0.646 nan 8.230 nan 0.000 0.443 34 I N 0.042 120.744 120.570 0.219 0.000 2.608 34 I HA 0.468 4.638 4.170 0.000 0.000 0.295 34 I C -0.322 176.046 176.117 0.417 0.000 1.049 34 I CA -1.062 60.408 61.300 0.283 0.000 1.063 34 I CB 1.903 39.983 38.000 0.133 0.000 1.248 34 I HN 0.539 nan 8.210 nan 0.000 0.424 35 N N 3.605 122.525 118.700 0.367 0.000 2.317 35 N HA 0.025 4.765 4.740 0.000 0.000 0.245 35 N C 0.365 175.960 175.510 0.142 0.000 1.294 35 N CA -0.234 52.941 53.050 0.209 0.000 0.924 35 N CB 0.137 38.669 38.487 0.075 0.000 1.186 35 N HN 0.748 nan 8.380 nan 0.000 0.495 36 E N -1.059 119.195 120.200 0.090 0.000 2.510 36 E HA -0.166 4.184 4.350 0.000 0.000 0.202 36 E C -0.157 176.470 176.600 0.044 0.000 1.072 36 E CA 0.979 57.416 56.400 0.063 0.000 0.883 36 E CB -0.300 29.425 29.700 0.041 0.000 0.818 36 E HN 0.679 nan 8.360 nan 0.000 0.548 37 E N 0.043 120.271 120.200 0.046 0.000 2.603 37 E HA 0.121 4.471 4.350 0.000 0.000 0.211 37 E C -0.515 176.106 176.600 0.034 0.000 0.995 37 E CA -0.242 56.177 56.400 0.031 0.000 0.990 37 E CB 0.491 30.205 29.700 0.023 0.000 1.036 37 E HN 0.076 nan 8.360 nan 0.000 0.475 38 N N 1.279 120.010 118.700 0.051 0.000 2.776 38 N HA -0.181 4.559 4.740 0.000 0.000 0.250 38 N C -1.223 174.309 175.510 0.035 0.000 1.112 38 N CA 0.876 53.950 53.050 0.041 0.000 0.733 38 N CB -1.071 37.424 38.487 0.013 0.000 1.097 38 N HN 0.336 nan 8.380 nan 0.000 0.558 39 E N -0.133 120.107 120.200 0.067 0.000 2.175 39 E HA 0.500 4.850 4.350 0.000 0.000 0.278 39 E C 0.812 177.484 176.600 0.119 0.000 0.969 39 E CA -0.559 55.880 56.400 0.065 0.000 0.796 39 E CB 1.041 30.779 29.700 0.063 0.000 1.104 39 E HN 0.293 nan 8.360 nan 0.000 0.395 40 G N 1.812 110.646 108.800 0.056 0.000 2.406 40 G HA2 0.213 4.173 3.960 0.000 0.000 0.251 40 G HA3 0.213 4.173 3.960 0.000 0.000 0.251 40 G C -0.039 174.966 174.900 0.174 0.000 1.271 40 G CA -0.202 44.935 45.100 0.062 0.000 0.859 40 G HN 0.644 nan 8.290 nan 0.000 0.540 41 F N -0.500 119.457 119.950 0.011 0.000 2.798 41 F HA 0.626 5.153 4.527 0.000 0.000 0.328 41 F C 0.052 175.846 175.800 -0.010 0.000 1.098 41 F CA -1.396 56.606 58.000 0.003 0.000 1.172 41 F CB 0.031 39.023 39.000 -0.014 0.000 1.072 41 F HN 0.535 nan 8.300 nan 0.000 0.555 42 c N -0.287 118.055 118.600 -0.431 0.000 3.165 42 c HA 0.714 5.284 4.570 0.000 0.000 0.345 42 c C 0.443 174.364 174.090 -0.283 0.000 1.367 42 c CA -0.481 55.599 56.329 -0.415 0.000 1.205 42 c CB 1.133 43.188 42.510 -0.759 0.000 1.447 42 c HN 0.717 nan 8.230 nan 0.000 0.451 43 G N -0.537 108.159 108.800 -0.174 0.000 3.108 43 G HA2 0.888 4.848 3.960 0.000 0.000 0.268 43 G HA3 0.888 4.848 3.960 0.000 0.000 0.268 43 G C -0.590 174.282 174.900 -0.047 0.000 1.361 43 G CA 0.014 45.079 45.100 -0.059 0.000 1.047 43 G HN 1.638 nan 8.290 nan 0.000 0.540 44 G N -1.671 107.150 108.800 0.035 0.000 2.667 44 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 44 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 44 G C -1.118 173.856 174.900 0.123 0.000 1.467 44 G CA -0.391 44.752 45.100 0.072 0.000 0.852 44 G HN 0.711 nan 8.290 nan 0.000 0.521 45 T N 1.477 116.120 114.554 0.148 0.000 2.794 45 T HA 0.488 4.838 4.350 0.000 0.000 0.280 45 T C 0.544 175.354 174.700 0.184 0.000 0.987 45 T CA -0.370 61.845 62.100 0.191 0.000 0.993 45 T CB 1.414 70.386 68.868 0.174 0.000 0.939 45 T HN 0.419 nan 8.240 nan 0.000 0.449 46 I N 4.093 124.783 120.570 0.199 0.000 2.406 46 I HA 0.084 4.254 4.170 0.000 0.000 0.293 46 I C 1.056 177.268 176.117 0.159 0.000 1.101 46 I CA -0.060 61.344 61.300 0.173 0.000 1.334 46 I CB 0.468 38.553 38.000 0.142 0.000 1.421 46 I HN 0.630 nan 8.210 nan 0.000 0.513 47 L N 5.126 126.463 121.223 0.190 0.000 2.249 47 L HA 0.046 4.386 4.340 0.000 0.000 0.207 47 L C 0.852 177.848 176.870 0.210 0.000 1.090 47 L CA 0.543 55.490 54.840 0.179 0.000 0.802 47 L CB 0.017 42.200 42.059 0.205 0.000 0.947 47 L HN 0.833 nan 8.230 nan 0.000 0.453 48 S N -2.857 113.023 115.700 0.300 0.000 2.656 48 S HA 0.082 4.552 4.470 0.000 0.000 0.265 48 S C 0.363 175.184 174.600 0.368 0.000 1.132 48 S CA -0.693 57.745 58.200 0.397 0.000 0.819 48 S CB 0.697 64.103 63.200 0.343 0.000 1.119 48 S HN 0.115 nan 8.310 nan 0.000 0.476 49 E N 0.758 121.067 120.200 0.183 0.000 2.171 49 E HA -0.143 4.207 4.350 0.000 0.000 0.197 49 E C 0.650 176.983 176.600 -0.446 0.000 0.997 49 E CA 1.598 57.824 56.400 -0.290 0.000 0.810 49 E CB -0.500 28.871 29.700 -0.549 0.000 0.738 49 E HN 0.680 nan 8.360 nan 0.000 0.467 50 F N -0.959 118.938 119.950 -0.089 0.000 2.661 50 F HA 0.244 4.771 4.527 0.000 0.000 0.306 50 F C -0.032 175.475 175.800 -0.488 0.000 1.094 50 F CA -0.353 57.465 58.000 -0.303 0.000 1.254 50 F CB 0.543 39.275 39.000 -0.447 0.000 1.040 50 F HN -0.183 nan 8.300 nan 0.000 0.562 51 Y N 0.774 121.172 120.300 0.164 0.000 2.391 51 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 51 Y C -0.257 175.726 175.900 0.137 0.000 0.965 51 Y CA -1.726 56.469 58.100 0.158 0.000 1.067 51 Y CB 1.486 40.045 38.460 0.165 0.000 1.199 51 Y HN -0.289 nan 8.280 nan 0.000 0.450 52 I N 4.796 125.569 120.570 0.339 0.000 2.465 52 I HA 0.268 4.438 4.170 0.000 0.000 0.291 52 I C -1.042 175.227 176.117 0.253 0.000 1.014 52 I CA -0.978 60.469 61.300 0.245 0.000 1.093 52 I CB 1.820 39.936 38.000 0.193 0.000 1.267 52 I HN 0.387 nan 8.210 nan 0.000 0.431 53 L N 6.030 127.378 121.223 0.207 0.000 2.275 53 L HA 0.662 5.003 4.340 0.000 0.000 0.288 53 L C -0.036 176.911 176.870 0.128 0.000 1.046 53 L CA 0.804 55.755 54.840 0.185 0.000 0.805 53 L CB 1.300 43.464 42.059 0.174 0.000 1.193 53 L HN 0.801 nan 8.230 nan 0.000 0.426 54 T N 3.294 117.904 114.554 0.093 0.000 2.669 54 T HA 0.853 5.203 4.350 0.000 0.000 0.283 54 T C -1.252 173.414 174.700 -0.056 0.000 1.019 54 T CA -0.098 62.009 62.100 0.011 0.000 1.039 54 T CB 1.297 70.160 68.868 -0.009 0.000 1.374 54 T HN 0.862 nan 8.240 nan 0.000 0.523 55 A N 0.735 123.469 122.820 -0.144 0.000 2.276 55 A HA 0.730 5.050 4.320 0.000 0.000 0.316 55 A C 1.472 178.894 177.584 -0.269 0.000 1.229 55 A CA 0.186 52.093 52.037 -0.217 0.000 0.851 55 A CB 0.359 19.190 19.000 -0.281 0.000 1.165 55 A HN 1.220 nan 8.150 nan 0.000 0.513 56 A N 1.727 124.354 122.820 -0.322 0.000 1.909 56 A HA -0.302 4.018 4.320 0.000 0.000 0.221 56 A C 1.908 179.256 177.584 -0.394 0.000 1.223 56 A CA 2.337 54.137 52.037 -0.394 0.000 0.658 56 A CB -1.413 17.154 19.000 -0.721 0.000 0.831 56 A HN 1.234 nan 8.150 nan 0.000 0.462 57 H N -1.696 117.018 119.070 -0.593 0.000 2.543 57 H HA -0.083 4.473 4.556 0.000 0.000 0.286 57 H C 1.738 177.066 175.328 -0.001 0.000 1.037 57 H CA 1.299 57.173 56.048 -0.289 0.000 1.250 57 H CB -0.543 29.174 29.762 -0.075 0.000 1.373 57 H HN 0.453 nan 8.280 nan 0.000 0.580 58 c N 1.081 119.522 118.600 -0.265 0.000 2.456 58 c HA 0.083 4.653 4.570 0.000 0.000 0.279 58 c C 1.734 175.956 174.090 0.219 0.000 1.427 58 c CA 0.161 56.492 56.329 0.004 0.000 1.778 58 c CB -0.802 41.633 42.510 -0.125 0.000 1.842 58 c HN 0.479 nan 8.230 nan 0.000 0.531 59 L N -0.754 120.524 121.223 0.091 0.000 3.047 59 L HA 0.227 4.567 4.340 0.000 0.000 0.242 59 L C -0.076 176.914 176.870 0.201 0.000 1.315 59 L CA -0.057 54.838 54.840 0.092 0.000 1.042 59 L CB -0.382 41.712 42.059 0.059 0.000 1.420 59 L HN 0.190 nan 8.230 nan 0.000 0.517 60 Y N 0.756 121.085 120.300 0.048 0.000 2.813 60 Y HA 0.575 5.125 4.550 0.000 0.000 0.378 60 Y C 0.741 176.659 175.900 0.029 0.000 1.023 60 Y CA -0.316 57.824 58.100 0.067 0.000 1.567 60 Y CB 0.485 39.014 38.460 0.115 0.000 1.492 60 Y HN 0.314 nan 8.280 nan 0.000 0.533 61 A N -0.175 122.627 122.820 -0.029 0.000 1.781 61 A HA 0.092 4.412 4.320 0.000 0.000 0.180 61 A C 0.411 178.026 177.584 0.052 0.000 1.996 61 A CA -0.407 51.637 52.037 0.012 0.000 1.576 61 A CB -0.046 18.935 19.000 -0.031 0.000 1.609 61 A HN 0.121 nan 8.150 nan 0.000 0.304 62 K N 1.779 122.189 120.400 0.016 0.000 2.455 62 K HA 0.139 4.459 4.320 0.000 0.000 0.269 62 K C -0.395 176.292 176.600 0.144 0.000 0.972 62 K CA -0.080 56.235 56.287 0.047 0.000 0.938 62 K CB 0.448 32.950 32.500 0.004 0.000 0.931 62 K HN 0.406 nan 8.250 nan 0.000 0.507 63 R N 0.316 120.899 120.500 0.139 0.000 2.756 63 R HA 0.135 4.475 4.340 0.000 0.000 0.264 63 R C -0.069 176.421 176.300 0.315 0.000 1.026 63 R CA 0.459 56.669 56.100 0.184 0.000 1.121 63 R CB -0.078 30.270 30.300 0.080 0.000 0.999 63 R HN 0.697 nan 8.270 nan 0.000 0.449 64 F N -1.909 118.107 119.950 0.110 0.000 2.693 64 F HA 0.579 5.106 4.527 0.000 0.000 0.309 64 F C -1.075 174.811 175.800 0.143 0.000 1.129 64 F CA -1.334 56.770 58.000 0.174 0.000 0.948 64 F CB 1.312 40.519 39.000 0.346 0.000 1.315 64 F HN 0.225 nan 8.300 nan 0.000 0.447 65 K N 0.636 121.174 120.400 0.231 0.000 2.296 65 K HA 0.895 5.215 4.320 0.000 0.000 0.243 65 K C -1.737 174.968 176.600 0.175 0.000 1.082 65 K CA -1.362 54.951 56.287 0.043 0.000 0.929 65 K CB 2.242 34.763 32.500 0.035 0.000 1.353 65 K HN 0.465 nan 8.250 nan 0.000 0.536 66 V N 1.263 121.245 119.914 0.113 0.000 2.612 66 V HA 0.351 4.471 4.120 0.000 0.000 0.301 66 V C -1.217 174.958 176.094 0.136 0.000 1.059 66 V CA -0.729 61.660 62.300 0.148 0.000 0.886 66 V CB 1.680 33.599 31.823 0.160 0.000 1.007 66 V HN 0.583 nan 8.190 nan 0.000 0.426 67 R N 4.120 124.682 120.500 0.103 0.000 2.337 67 R HA 0.747 5.087 4.340 0.000 0.000 0.319 67 R C -0.662 175.698 176.300 0.100 0.000 0.954 67 R CA -0.374 55.776 56.100 0.083 0.000 0.840 67 R CB 1.596 31.904 30.300 0.014 0.000 1.164 67 R HN 0.674 nan 8.270 nan 0.000 0.472 68 V N 1.616 121.614 119.914 0.140 0.000 3.109 68 V HA 0.761 4.881 4.120 0.000 0.000 0.317 68 V C 1.075 177.223 176.094 0.090 0.000 1.074 68 V CA 0.122 62.493 62.300 0.119 0.000 1.033 68 V CB 1.301 33.207 31.823 0.139 0.000 1.111 68 V HN 0.920 nan 8.190 nan 0.000 0.458 69 G N 0.416 109.254 108.800 0.064 0.000 2.189 69 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 69 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 69 G C 0.078 175.004 174.900 0.044 0.000 0.975 69 G CA 0.605 45.730 45.100 0.042 0.000 0.644 69 G HN 1.062 nan 8.290 nan 0.000 0.537 70 D N -0.650 119.794 120.400 0.072 0.000 2.304 70 D HA 0.641 5.281 4.640 0.000 0.000 0.247 70 D C 1.436 177.859 176.300 0.204 0.000 1.089 70 D CA -0.401 53.646 54.000 0.078 0.000 0.910 70 D CB 0.776 41.556 40.800 -0.033 0.000 1.199 70 D HN 0.322 nan 8.370 nan 0.000 0.426 71 R N 1.355 121.948 120.500 0.155 0.000 2.437 71 R HA 0.152 4.492 4.340 0.000 0.000 0.184 71 R C 0.013 176.445 176.300 0.220 0.000 0.850 71 R CA -0.259 55.953 56.100 0.186 0.000 1.073 71 R CB 0.279 30.616 30.300 0.062 0.000 1.336 71 R HN 0.373 nan 8.270 nan 0.000 0.640 72 N N -0.103 118.664 118.700 0.112 0.000 2.321 72 N HA 0.070 4.810 4.740 0.000 0.000 0.299 72 N C 0.266 175.786 175.510 0.016 0.000 1.048 72 N CA -0.240 52.864 53.050 0.090 0.000 0.836 72 N CB 1.799 40.314 38.487 0.047 0.000 1.269 72 N HN -0.029 nan 8.380 nan 0.000 0.486 73 T N -0.394 114.151 114.554 -0.014 0.000 3.044 73 T HA -0.026 4.324 4.350 0.000 0.000 0.250 73 T C 0.958 175.627 174.700 -0.052 0.000 1.081 73 T CA 0.339 62.378 62.100 -0.101 0.000 1.040 73 T CB -0.237 68.521 68.868 -0.184 0.000 0.962 73 T HN 0.754 nan 8.240 nan 0.000 0.506 74 E N 0.701 120.892 120.200 -0.015 0.000 2.502 74 E HA 0.117 4.467 4.350 0.000 0.000 0.194 74 E C 0.611 177.204 176.600 -0.011 0.000 1.062 74 E CA -0.138 56.257 56.400 -0.010 0.000 0.867 74 E CB 0.156 29.858 29.700 0.004 0.000 0.888 74 E HN 0.530 nan 8.360 nan 0.000 0.510 75 Q N 0.839 120.630 119.800 -0.015 0.000 2.320 75 Q HA 0.149 4.489 4.340 0.000 0.000 0.272 75 Q C -1.640 174.349 176.000 -0.018 0.000 1.023 75 Q CA -0.613 55.182 55.803 -0.013 0.000 0.855 75 Q CB 2.262 30.997 28.738 -0.005 0.000 1.367 75 Q HN 0.186 nan 8.270 nan 0.000 0.406 76 E N 2.502 122.691 120.200 -0.018 0.000 2.313 76 E HA 0.145 4.495 4.350 0.000 0.000 0.272 76 E C -0.883 175.709 176.600 -0.013 0.000 1.038 76 E CA 0.147 56.535 56.400 -0.019 0.000 0.863 76 E CB 0.710 30.398 29.700 -0.020 0.000 1.060 76 E HN 0.732 nan 8.360 nan 0.000 0.402 77 E N 2.737 122.930 120.200 -0.011 0.000 3.432 77 E HA 0.205 4.555 4.350 0.000 0.000 0.228 77 E C -0.224 176.373 176.600 -0.006 0.000 1.063 77 E CA -0.144 56.252 56.400 -0.007 0.000 1.389 77 E CB -0.577 29.120 29.700 -0.005 0.000 1.172 77 E HN 0.753 nan 8.360 nan 0.000 0.383 78 G N -0.416 108.380 108.800 -0.008 0.000 3.177 78 G HA2 0.114 4.074 3.960 0.000 0.000 0.682 78 G HA3 0.114 4.074 3.960 0.000 0.000 0.682 78 G C 0.714 175.613 174.900 -0.002 0.000 1.002 78 G CA 0.196 45.292 45.100 -0.006 0.000 0.910 78 G HN 1.400 nan 8.290 nan 0.000 0.538 79 G N 1.835 110.637 108.800 0.002 0.000 3.288 79 G HA2 0.006 3.966 3.960 0.000 0.000 0.195 79 G HA3 0.006 3.966 3.960 0.000 0.000 0.195 79 G C 0.330 175.240 174.900 0.017 0.000 1.093 79 G CA 0.698 45.803 45.100 0.009 0.000 0.852 79 G HN 1.154 nan 8.290 nan 0.000 0.453 80 E N 0.608 120.814 120.200 0.009 0.000 2.410 80 E HA 0.626 4.976 4.350 0.000 0.000 0.255 80 E C 0.351 176.955 176.600 0.007 0.000 1.194 80 E CA 0.950 57.356 56.400 0.010 0.000 0.955 80 E CB 0.920 30.615 29.700 -0.009 0.000 0.988 80 E HN 1.460 nan 8.360 nan 0.000 0.461 81 A N 0.092 122.915 122.820 0.005 0.000 2.572 81 A HA 0.398 4.718 4.320 0.000 0.000 0.303 81 A C -1.587 175.946 177.584 -0.084 0.000 1.059 81 A CA -0.852 51.152 52.037 -0.056 0.000 0.788 81 A CB 0.758 19.758 19.000 -0.000 0.000 1.282 81 A HN 0.255 nan 8.150 nan 0.000 0.397 82 V N 4.217 124.025 119.914 -0.177 0.000 2.350 82 V HA 0.400 4.520 4.120 0.000 0.000 0.276 82 V C -0.078 175.861 176.094 -0.259 0.000 1.028 82 V CA -0.424 61.799 62.300 -0.129 0.000 0.860 82 V CB 0.779 32.559 31.823 -0.072 0.000 0.990 82 V HN 0.830 nan 8.190 nan 0.000 0.453 83 H N 2.801 121.862 119.070 -0.015 0.000 2.489 83 H HA 0.387 4.943 4.556 0.000 0.000 0.322 83 H C -0.188 175.114 175.328 -0.044 0.000 1.091 83 H CA -0.491 55.539 56.048 -0.030 0.000 1.291 83 H CB 2.148 31.889 29.762 -0.035 0.000 1.436 83 H HN 0.694 nan 8.280 nan 0.000 0.480 84 E N 1.902 122.113 120.200 0.020 0.000 2.338 84 E HA 0.133 4.483 4.350 0.000 0.000 0.272 84 E C -0.624 175.948 176.600 -0.046 0.000 1.029 84 E CA -0.473 55.905 56.400 -0.037 0.000 0.872 84 E CB 0.829 30.508 29.700 -0.034 0.000 1.015 84 E HN 0.254 nan 8.360 nan 0.000 0.417 85 V N 4.831 124.647 119.914 -0.164 0.000 2.572 85 V HA -0.018 4.102 4.120 0.000 0.000 0.291 85 V C 1.292 177.337 176.094 -0.083 0.000 1.039 85 V CA 0.516 62.720 62.300 -0.160 0.000 1.055 85 V CB 1.245 32.839 31.823 -0.381 0.000 0.969 85 V HN 0.894 nan 8.190 nan 0.000 0.482 86 E N 4.260 124.446 120.200 -0.024 0.000 2.340 86 E HA 0.155 4.505 4.350 0.000 0.000 0.194 86 E C 0.149 176.750 176.600 0.001 0.000 0.996 86 E CA 0.623 57.014 56.400 -0.014 0.000 0.869 86 E CB 1.095 30.789 29.700 -0.009 0.000 0.835 86 E HN 0.541 nan 8.360 nan 0.000 0.493 87 V N -0.389 119.542 119.914 0.027 0.000 3.106 87 V HA 0.437 4.557 4.120 0.000 0.000 0.280 87 V C -1.800 174.371 176.094 0.130 0.000 1.525 87 V CA -0.448 61.892 62.300 0.067 0.000 0.999 87 V CB 1.686 33.546 31.823 0.061 0.000 1.186 87 V HN -0.018 nan 8.190 nan 0.000 0.448 88 V N 4.362 124.373 119.914 0.161 0.000 2.656 88 V HA 0.850 4.970 4.120 0.000 0.000 0.307 88 V C -1.136 175.086 176.094 0.214 0.000 1.051 88 V CA -0.525 61.909 62.300 0.222 0.000 0.893 88 V CB 1.796 33.788 31.823 0.282 0.000 0.999 88 V HN 0.928 nan 8.190 nan 0.000 0.426 89 I N 4.740 125.461 120.570 0.252 0.000 2.460 89 I HA 0.487 4.657 4.170 0.000 0.000 0.277 89 I C 0.390 176.750 176.117 0.406 0.000 1.057 89 I CA -0.275 61.180 61.300 0.259 0.000 1.179 89 I CB 0.927 39.023 38.000 0.161 0.000 1.329 89 I HN 0.632 nan 8.210 nan 0.000 0.478 90 K N 3.390 123.987 120.400 0.329 0.000 2.295 90 K HA 0.143 4.463 4.320 0.000 0.000 0.270 90 K C 0.361 177.229 176.600 0.446 0.000 1.011 90 K CA -0.438 56.031 56.287 0.303 0.000 0.953 90 K CB 0.469 33.107 32.500 0.230 0.000 0.956 90 K HN 0.441 nan 8.250 nan 0.000 0.477 91 H N 2.344 121.533 119.070 0.198 0.000 2.815 91 H HA -0.048 4.508 4.556 0.000 0.000 0.350 91 H C 0.261 175.744 175.328 0.257 0.000 1.080 91 H CA 0.871 57.062 56.048 0.238 0.000 1.433 91 H CB 0.793 30.384 29.762 -0.285 0.000 1.432 91 H HN 0.673 nan 8.280 nan 0.000 0.592 92 N N 3.131 122.126 118.700 0.491 0.000 2.461 92 N HA -0.024 4.716 4.740 0.000 0.000 0.188 92 N C 0.298 175.958 175.510 0.249 0.000 1.134 92 N CA 0.044 53.296 53.050 0.336 0.000 0.878 92 N CB 0.280 38.882 38.487 0.190 0.000 0.972 92 N HN 0.539 nan 8.380 nan 0.000 0.456 93 R N -0.167 120.466 120.500 0.221 0.000 2.577 93 R HA 0.081 4.421 4.340 0.000 0.000 0.344 93 R C -0.158 175.983 176.300 -0.264 0.000 1.037 93 R CA -0.531 55.331 56.100 -0.395 0.000 1.102 93 R CB 0.111 29.634 30.300 -1.294 0.000 1.313 93 R HN 0.033 nan 8.270 nan 0.000 0.561 94 F N 1.799 121.709 119.950 -0.066 0.000 2.633 94 F HA -0.047 4.480 4.527 0.000 0.000 0.338 94 F C 0.163 175.958 175.800 -0.008 0.000 1.206 94 F CA 0.813 58.832 58.000 0.032 0.000 1.378 94 F CB 0.748 39.755 39.000 0.013 0.000 1.116 94 F HN -0.199 nan 8.300 nan 0.000 0.615 95 T N 5.300 118.904 114.554 -1.584 0.000 3.223 95 T HA 0.128 4.478 4.350 0.000 0.000 0.334 95 T C 0.781 174.667 174.700 -1.357 0.000 0.940 95 T CA -0.600 60.859 62.100 -1.068 0.000 1.272 95 T CB 0.943 69.534 68.868 -0.461 0.000 0.982 95 T HN 0.775 nan 8.240 nan 0.000 0.512 96 K N 1.788 121.400 120.400 -1.312 0.000 2.144 96 K HA -0.269 4.051 4.320 0.000 0.000 0.209 96 K C 1.362 177.451 176.600 -0.852 0.000 1.047 96 K CA 2.061 57.743 56.287 -1.008 0.000 0.927 96 K CB 0.183 32.267 32.500 -0.692 0.000 0.716 96 K HN 0.336 nan 8.250 nan 0.000 0.454 97 E N -0.520 119.316 120.200 -0.606 0.000 2.110 97 E HA -0.117 4.233 4.350 0.000 0.000 0.193 97 E C 1.496 177.813 176.600 -0.472 0.000 0.988 97 E CA 1.825 57.970 56.400 -0.426 0.000 0.804 97 E CB 0.038 29.574 29.700 -0.272 0.000 0.745 97 E HN 0.629 nan 8.360 nan 0.000 0.458 98 T N -4.656 109.575 114.554 -0.538 0.000 3.332 98 T HA 0.134 4.484 4.350 0.000 0.000 0.304 98 T C -0.332 174.169 174.700 -0.331 0.000 0.971 98 T CA -0.627 61.221 62.100 -0.420 0.000 0.954 98 T CB -0.479 68.250 68.868 -0.233 0.000 1.175 98 T HN 0.095 nan 8.240 nan 0.000 0.519 99 Y N 0.586 120.612 120.300 -0.457 0.000 3.589 99 Y HA -0.162 4.388 4.550 0.000 0.000 0.218 99 Y C 0.384 176.314 175.900 0.050 0.000 1.234 99 Y CA 0.317 58.366 58.100 -0.084 0.000 1.576 99 Y CB -2.321 36.029 38.460 -0.183 0.000 1.487 99 Y HN 0.435 nan 8.280 nan 0.000 0.616 100 D N -0.497 119.906 120.400 0.003 0.000 2.264 100 D HA 0.388 5.028 4.640 0.000 0.000 0.249 100 D C 0.348 176.804 176.300 0.260 0.000 1.070 100 D CA -0.220 53.820 54.000 0.068 0.000 0.912 100 D CB 0.221 41.064 40.800 0.072 0.000 1.193 100 D HN 0.065 nan 8.370 nan 0.000 0.427 101 F N 0.254 120.209 119.950 0.009 0.000 3.074 101 F HA -0.238 4.289 4.527 0.000 0.000 0.287 101 F C 0.417 176.083 175.800 -0.224 0.000 0.932 101 F CA 0.232 58.049 58.000 -0.306 0.000 0.995 101 F CB -1.438 37.227 39.000 -0.558 0.000 0.966 101 F HN 0.311 nan 8.300 nan 0.000 0.721 102 D N 2.152 122.561 120.400 0.015 0.000 2.470 102 D HA 0.508 5.148 4.640 0.000 0.000 0.226 102 D C -0.061 176.050 176.300 -0.315 0.000 1.196 102 D CA 0.351 54.315 54.000 -0.061 0.000 0.979 102 D CB 0.081 41.044 40.800 0.272 0.000 1.059 102 D HN 0.447 nan 8.370 nan 0.000 0.515 103 I N 1.301 121.601 120.570 -0.449 0.000 2.842 103 I HA 0.661 4.831 4.170 0.000 0.000 0.297 103 I C -2.046 173.842 176.117 -0.382 0.000 1.380 103 I CA -0.414 60.590 61.300 -0.494 0.000 1.018 103 I CB 1.698 39.147 38.000 -0.918 0.000 1.311 103 I HN 0.320 nan 8.210 nan 0.000 0.439 104 A N 5.499 128.236 122.820 -0.137 0.000 2.583 104 A HA 0.691 5.011 4.320 0.000 0.000 0.298 104 A C -2.061 175.697 177.584 0.290 0.000 1.055 104 A CA -0.501 51.629 52.037 0.155 0.000 0.714 104 A CB 1.340 20.405 19.000 0.107 0.000 1.277 104 A HN 0.469 nan 8.150 nan 0.000 0.406 105 V N 1.838 122.017 119.914 0.442 0.000 2.732 105 V HA 0.680 4.800 4.120 0.000 0.000 0.310 105 V C -0.271 176.034 176.094 0.352 0.000 1.053 105 V CA -0.593 61.928 62.300 0.367 0.000 0.957 105 V CB 1.714 33.732 31.823 0.325 0.000 1.018 105 V HN 0.750 nan 8.190 nan 0.000 0.452 106 L N 3.312 124.756 121.223 0.368 0.000 2.386 106 L HA 0.653 4.993 4.340 0.000 0.000 0.271 106 L C -0.276 176.775 176.870 0.302 0.000 0.993 106 L CA -0.589 54.438 54.840 0.311 0.000 0.819 106 L CB 2.059 44.282 42.059 0.274 0.000 1.294 106 L HN 0.598 nan 8.230 nan 0.000 0.414 107 R N 3.404 124.001 120.500 0.161 0.000 2.343 107 R HA 0.587 4.927 4.340 0.000 0.000 0.320 107 R C -1.039 175.222 176.300 -0.065 0.000 0.956 107 R CA -0.626 55.369 56.100 -0.174 0.000 0.836 107 R CB 1.093 31.251 30.300 -0.237 0.000 1.151 107 R HN 0.604 nan 8.270 nan 0.000 0.450 108 L N 4.698 125.900 121.223 -0.035 0.000 2.452 108 L HA 0.141 4.481 4.340 0.000 0.000 0.267 108 L C 1.581 178.572 176.870 0.202 0.000 1.188 108 L CA -0.162 54.722 54.840 0.074 0.000 0.821 108 L CB 0.860 42.926 42.059 0.012 0.000 1.102 108 L HN 0.710 nan 8.230 nan 0.000 0.470 109 K N 0.477 120.961 120.400 0.139 0.000 1.973 109 K HA -0.083 4.237 4.320 0.000 0.000 0.210 109 K C 0.985 177.764 176.600 0.298 0.000 1.045 109 K CA 1.560 57.926 56.287 0.132 0.000 0.937 109 K CB -0.088 32.451 32.500 0.065 0.000 0.721 109 K HN 0.774 nan 8.250 nan 0.000 0.438 110 T N 1.431 116.136 114.554 0.251 0.000 2.847 110 T HA 0.278 4.628 4.350 0.000 0.000 0.279 110 T C -2.730 171.952 174.700 -0.029 0.000 0.984 110 T CA -2.095 60.147 62.100 0.238 0.000 0.988 110 T CB 1.757 70.706 68.868 0.135 0.000 1.040 110 T HN -0.057 nan 8.240 nan 0.000 0.528 111 P HA 0.490 nan 4.420 nan 0.000 0.298 111 P C -0.605 176.351 177.300 -0.574 0.000 1.334 111 P CA -0.893 61.540 63.100 -1.112 0.000 0.942 111 P CB 1.268 31.886 31.700 -1.803 0.000 1.162 112 I N 1.366 121.502 120.570 -0.723 0.000 2.710 112 I HA 0.015 4.185 4.170 0.000 0.000 0.286 112 I C 0.926 176.802 176.117 -0.402 0.000 1.181 112 I CA 1.143 62.124 61.300 -0.531 0.000 1.430 112 I CB 0.198 37.979 38.000 -0.365 0.000 1.367 112 I HN 0.229 nan 8.210 nan 0.000 0.577 113 T N 7.592 122.060 114.554 -0.143 0.000 2.910 113 T HA 0.371 4.721 4.350 0.000 0.000 0.323 113 T C -0.004 174.711 174.700 0.025 0.000 1.091 113 T CA -0.312 61.706 62.100 -0.137 0.000 0.960 113 T CB -0.283 68.565 68.868 -0.033 0.000 1.024 113 T HN 0.164 nan 8.240 nan 0.000 0.509 114 F N 4.601 124.535 119.950 -0.028 0.000 2.602 114 F HA 0.304 4.831 4.527 0.000 0.000 0.367 114 F C 1.435 177.231 175.800 -0.006 0.000 1.126 114 F CA -0.372 57.621 58.000 -0.012 0.000 1.321 114 F CB 0.535 39.534 39.000 -0.001 0.000 1.094 114 F HN 0.523 nan 8.300 nan 0.000 0.594 115 R N 1.553 122.176 120.500 0.205 0.000 2.944 115 R HA 0.439 4.779 4.340 0.000 0.000 0.270 115 R C -1.517 174.811 176.300 0.047 0.000 0.989 115 R CA -1.336 54.822 56.100 0.097 0.000 0.853 115 R CB 0.512 30.853 30.300 0.070 0.000 1.430 115 R HN 0.429 nan 8.270 nan 0.000 0.450 116 M N 2.415 122.025 119.600 0.017 0.000 2.260 116 M HA 0.151 4.631 4.480 0.000 0.000 0.348 116 M C 0.132 176.411 176.300 -0.036 0.000 1.342 116 M CA 1.047 56.336 55.300 -0.018 0.000 1.040 116 M CB -0.360 32.230 32.600 -0.017 0.000 1.810 116 M HN 0.748 nan 8.290 nan 0.000 0.453 117 N N 2.120 120.768 118.700 -0.086 0.000 2.936 117 N HA -0.144 4.596 4.740 0.000 0.000 0.236 117 N C -1.351 174.095 175.510 -0.107 0.000 0.930 117 N CA 1.137 54.114 53.050 -0.123 0.000 0.966 117 N CB -0.747 37.692 38.487 -0.080 0.000 1.090 117 N HN 0.510 nan 8.380 nan 0.000 0.592 118 V N 0.006 119.884 119.914 -0.059 0.000 2.538 118 V HA 0.797 4.917 4.120 0.000 0.000 0.265 118 V C 0.004 176.060 176.094 -0.063 0.000 0.977 118 V CA -0.085 62.209 62.300 -0.010 0.000 0.852 118 V CB 1.346 33.226 31.823 0.095 0.000 1.058 118 V HN 0.346 nan 8.190 nan 0.000 0.462 119 A N 6.026 128.707 122.820 -0.232 0.000 2.566 119 A HA 1.101 5.421 4.320 0.000 0.000 0.292 119 A C -3.102 174.222 177.584 -0.433 0.000 1.112 119 A CA -1.699 50.021 52.037 -0.528 0.000 0.707 119 A CB 2.674 21.543 19.000 -0.217 0.000 1.302 119 A HN 0.431 nan 8.150 nan 0.000 0.409 120 P HA 0.588 nan 4.420 nan 0.000 0.284 120 P C -0.546 176.757 177.300 0.005 0.000 1.292 120 P CA -0.202 62.788 63.100 -0.182 0.000 0.800 120 P CB 1.583 33.162 31.700 -0.201 0.000 1.188 121 A N -0.217 122.556 122.820 -0.078 0.000 2.337 121 A HA 0.581 4.901 4.320 0.000 0.000 0.331 121 A C -0.215 177.220 177.584 -0.248 0.000 1.137 121 A CA -0.484 51.306 52.037 -0.412 0.000 0.807 121 A CB 0.236 18.857 19.000 -0.632 0.000 1.250 121 A HN 0.597 nan 8.150 nan 0.000 0.468 122 C N 1.378 120.477 119.300 -0.334 0.000 2.405 122 C HA 0.555 5.015 4.460 0.000 0.000 0.365 122 C C 1.162 176.172 174.990 0.033 0.000 1.233 122 C CA -0.522 58.395 59.018 -0.168 0.000 2.230 122 C CB -0.504 27.036 27.740 -0.334 0.000 2.443 122 C HN 0.796 nan 8.230 nan 0.000 0.556 123 L N 1.272 122.576 121.223 0.135 0.000 2.977 123 L HA 0.417 4.757 4.340 0.000 0.000 0.175 123 L C 0.711 177.760 176.870 0.297 0.000 1.360 123 L CA -0.163 54.791 54.840 0.191 0.000 1.392 123 L CB 0.030 42.173 42.059 0.140 0.000 2.342 123 L HN 0.601 nan 8.230 nan 0.000 0.524 124 E N 0.647 120.884 120.200 0.061 0.000 2.165 124 E HA 0.126 4.476 4.350 0.000 0.000 0.266 124 E C 0.354 176.980 176.600 0.043 0.000 0.889 124 E CA -0.463 55.962 56.400 0.042 0.000 0.756 124 E CB 1.582 31.287 29.700 0.007 0.000 1.131 124 E HN 0.445 nan 8.360 nan 0.000 0.411 125 R N 4.115 124.627 120.500 0.020 0.000 2.222 125 R HA -0.273 4.067 4.340 0.000 0.000 0.235 125 R C 0.604 176.880 176.300 -0.039 0.000 1.112 125 R CA 2.716 58.808 56.100 -0.014 0.000 0.897 125 R CB -0.378 29.912 30.300 -0.017 0.000 0.882 125 R HN 0.540 nan 8.270 nan 0.000 0.429 126 D N -0.640 119.747 120.400 -0.021 0.000 2.157 126 D HA -0.232 4.408 4.640 0.000 0.000 0.191 126 D C 1.519 177.794 176.300 -0.042 0.000 1.004 126 D CA 1.636 55.617 54.000 -0.033 0.000 0.854 126 D CB -0.677 40.118 40.800 -0.007 0.000 0.936 126 D HN 0.491 nan 8.370 nan 0.000 0.446 127 W N 1.594 122.777 121.300 -0.195 0.000 2.388 127 W HA -0.036 4.624 4.660 0.000 0.000 0.294 127 W C 2.376 178.703 176.519 -0.319 0.000 1.212 127 W CA 1.961 59.148 57.345 -0.265 0.000 1.271 127 W CB -0.359 28.912 29.460 -0.314 0.000 1.126 127 W HN -0.013 nan 8.180 nan 0.000 0.535 128 A N 0.129 122.810 122.820 -0.233 0.000 1.858 128 A HA -0.223 4.097 4.320 0.000 0.000 0.216 128 A C 1.842 179.173 177.584 -0.421 0.000 1.190 128 A CA 1.929 53.747 52.037 -0.365 0.000 0.617 128 A CB -0.923 17.972 19.000 -0.175 0.000 0.827 128 A HN 0.406 nan 8.150 nan 0.000 0.443 129 E N 0.327 120.342 120.200 -0.308 0.000 2.110 129 E HA -0.117 4.233 4.350 0.000 0.000 0.193 129 E C 1.647 178.045 176.600 -0.337 0.000 0.988 129 E CA 1.308 57.527 56.400 -0.302 0.000 0.804 129 E CB -0.138 29.437 29.700 -0.208 0.000 0.745 129 E HN 0.720 nan 8.360 nan 0.000 0.458 130 S N 0.272 115.760 115.700 -0.353 0.000 2.763 130 S HA 0.095 4.565 4.470 0.000 0.000 0.237 130 S C 0.969 175.284 174.600 -0.476 0.000 0.966 130 S CA -0.150 57.840 58.200 -0.350 0.000 1.017 130 S CB -0.160 62.881 63.200 -0.265 0.000 0.780 130 S HN 0.204 nan 8.310 nan 0.000 0.476 131 M N 0.457 119.713 119.600 -0.573 0.000 2.746 131 M HA -0.212 4.268 4.480 0.000 0.000 0.153 131 M C 0.979 176.750 176.300 -0.881 0.000 0.676 131 M CA 1.686 56.401 55.300 -0.974 0.000 0.524 131 M CB -3.013 29.089 32.600 -0.831 0.000 1.929 131 M HN 0.808 nan 8.290 nan 0.000 0.418 132 T N -4.109 110.135 114.554 -0.516 0.000 3.200 132 T HA 0.424 4.774 4.350 0.000 0.000 0.284 132 T C 0.114 174.709 174.700 -0.175 0.000 1.009 132 T CA -0.252 61.649 62.100 -0.332 0.000 0.907 132 T CB 0.779 69.477 68.868 -0.283 0.000 1.120 132 T HN 0.287 nan 8.240 nan 0.000 0.534 133 Q N 1.628 121.367 119.800 -0.102 0.000 2.249 133 Q HA 0.449 4.789 4.340 0.000 0.000 0.226 133 Q C 1.414 177.516 176.000 0.171 0.000 0.983 133 Q CA -0.385 55.447 55.803 0.050 0.000 0.930 133 Q CB 1.409 30.218 28.738 0.119 0.000 1.193 133 Q HN 0.283 nan 8.270 nan 0.000 0.508 134 K N -0.652 119.823 120.400 0.125 0.000 2.155 134 K HA -0.032 4.288 4.320 0.000 0.000 0.203 134 K C 0.083 176.760 176.600 0.129 0.000 1.052 134 K CA 1.410 57.768 56.287 0.119 0.000 0.948 134 K CB 0.224 32.755 32.500 0.051 0.000 0.728 134 K HN 0.790 nan 8.250 nan 0.000 0.448 135 T N -4.046 110.550 114.554 0.069 0.000 2.681 135 T HA 0.693 5.043 4.350 0.000 0.000 0.296 135 T C -0.158 174.376 174.700 -0.277 0.000 1.157 135 T CA -0.625 61.383 62.100 -0.154 0.000 1.025 135 T CB 1.787 70.590 68.868 -0.109 0.000 1.441 135 T HN 0.117 nan 8.240 nan 0.000 0.504 136 G N -0.564 107.994 108.800 -0.403 0.000 2.788 136 G HA2 0.648 4.608 3.960 0.000 0.000 0.293 136 G HA3 0.648 4.608 3.960 0.000 0.000 0.293 136 G C -1.665 172.980 174.900 -0.426 0.000 1.392 136 G CA -0.963 43.853 45.100 -0.473 0.000 0.810 136 G HN 0.859 nan 8.290 nan 0.000 0.508 137 I N 1.655 121.973 120.570 -0.420 0.000 2.466 137 I HA 0.299 4.469 4.170 0.000 0.000 0.279 137 I C 0.064 176.064 176.117 -0.194 0.000 1.033 137 I CA -0.586 60.591 61.300 -0.205 0.000 1.123 137 I CB 0.910 38.915 38.000 0.010 0.000 1.237 137 I HN 0.256 nan 8.210 nan 0.000 0.460 138 V N 6.295 126.112 119.914 -0.162 0.000 3.003 138 V HA 0.648 4.768 4.120 0.000 0.000 0.305 138 V C 0.254 176.352 176.094 0.006 0.000 1.078 138 V CA 0.295 62.590 62.300 -0.008 0.000 1.083 138 V CB 1.843 33.748 31.823 0.137 0.000 1.039 138 V HN 0.978 nan 8.190 nan 0.000 0.481 139 S N 2.967 118.683 115.700 0.027 0.000 2.542 139 S HA 0.876 5.346 4.470 0.000 0.000 0.276 139 S C -0.589 173.966 174.600 -0.076 0.000 1.148 139 S CA -0.121 58.054 58.200 -0.042 0.000 0.886 139 S CB 1.277 64.448 63.200 -0.049 0.000 1.109 139 S HN 1.793 nan 8.310 nan 0.000 0.458 140 G N 0.332 109.025 108.800 -0.177 0.000 2.322 140 G HA2 0.482 4.442 3.960 0.000 0.000 0.295 140 G HA3 0.482 4.442 3.960 0.000 0.000 0.295 140 G C -1.216 173.470 174.900 -0.357 0.000 1.369 140 G CA -0.817 44.155 45.100 -0.215 0.000 0.821 140 G HN 0.538 nan 8.290 nan 0.000 0.536 141 F N 1.761 121.703 119.950 -0.014 0.000 2.664 141 F HA 0.364 4.891 4.527 0.000 0.000 0.301 141 F C 1.905 177.705 175.800 0.000 0.000 1.126 141 F CA 0.151 58.146 58.000 -0.008 0.000 1.373 141 F CB 0.338 39.334 39.000 -0.007 0.000 1.042 141 F HN 0.580 nan 8.300 nan 0.000 0.535 142 G N 1.009 109.853 108.800 0.075 0.000 2.614 142 G HA2 0.142 4.102 3.960 0.000 0.000 0.239 142 G HA3 0.142 4.102 3.960 0.000 0.000 0.239 142 G C 0.105 175.037 174.900 0.053 0.000 1.240 142 G CA -0.803 44.333 45.100 0.059 0.000 0.842 142 G HN 0.440 nan 8.290 nan 0.000 0.584 143 R N -0.685 119.846 120.500 0.051 0.000 2.697 143 R HA 0.059 4.399 4.340 0.000 0.000 0.265 143 R C 0.824 177.147 176.300 0.039 0.000 1.009 143 R CA 0.748 56.880 56.100 0.052 0.000 1.099 143 R CB -0.127 30.203 30.300 0.049 0.000 0.965 143 R HN 0.454 nan 8.270 nan 0.000 0.428 144 T N -1.681 112.909 114.554 0.059 0.000 3.169 144 T HA 0.029 4.379 4.350 0.000 0.000 0.250 144 T C 0.271 175.035 174.700 0.106 0.000 1.111 144 T CA 0.105 62.242 62.100 0.062 0.000 1.010 144 T CB -0.425 68.481 68.868 0.063 0.000 0.984 144 T HN 0.766 nan 8.240 nan 0.000 0.537 145 H N -0.198 118.874 119.070 0.004 0.000 3.112 145 H HA 0.206 4.762 4.556 0.000 0.000 0.347 145 H C 0.460 175.789 175.328 0.002 0.000 1.188 145 H CA -0.250 55.798 56.048 0.001 0.000 1.240 145 H CB 1.924 31.688 29.762 0.003 0.000 1.920 145 H HN 0.113 nan 8.280 nan 0.000 0.535 146 E N 2.726 122.352 120.200 -0.957 0.000 2.136 146 E HA -0.167 4.183 4.350 0.000 0.000 0.202 146 E C -0.218 176.288 176.600 -0.157 0.000 1.019 146 E CA 1.500 57.626 56.400 -0.457 0.000 0.819 146 E CB 0.282 29.745 29.700 -0.394 0.000 0.739 146 E HN 0.450 nan 8.360 nan 0.000 0.458 150 R N -0.069 120.478 120.500 0.080 0.000 2.691 150 R HA 0.460 4.800 4.340 0.000 0.000 0.259 150 R C -0.111 176.229 176.300 0.066 0.000 1.048 150 R CA -0.872 55.266 56.100 0.064 0.000 1.086 150 R CB 0.824 31.154 30.300 0.050 0.000 1.166 150 R HN 0.452 nan 8.270 nan 0.000 0.526 151 Q N 0.619 120.459 119.800 0.067 0.000 2.395 151 Q HA 0.004 4.344 4.340 0.000 0.000 0.271 151 Q C -0.132 175.921 176.000 0.087 0.000 1.026 151 Q CA 0.432 56.284 55.803 0.081 0.000 0.900 151 Q CB 0.987 29.776 28.738 0.085 0.000 1.266 151 Q HN 0.420 nan 8.270 nan 0.000 0.430 152 S N 0.324 116.089 115.700 0.109 0.000 2.513 152 S HA 0.076 4.546 4.470 0.000 0.000 0.276 152 S C 1.040 175.746 174.600 0.176 0.000 1.254 152 S CA -0.187 58.081 58.200 0.113 0.000 1.053 152 S CB 0.764 64.014 63.200 0.083 0.000 0.958 152 S HN 0.646 nan 8.310 nan 0.000 0.491 153 T N 4.521 119.154 114.554 0.131 0.000 3.085 153 T HA 0.152 4.502 4.350 0.000 0.000 0.263 153 T C 0.549 175.379 174.700 0.217 0.000 1.127 153 T CA 0.593 62.772 62.100 0.132 0.000 1.103 153 T CB -0.138 68.773 68.868 0.072 0.000 0.921 153 T HN 0.536 nan 8.240 nan 0.000 0.510 154 R N 0.806 121.433 120.500 0.213 0.000 2.711 154 R HA 0.454 4.794 4.340 0.000 0.000 0.284 154 R C -1.036 175.285 176.300 0.035 0.000 0.968 154 R CA -0.972 55.240 56.100 0.187 0.000 0.924 154 R CB 1.621 31.963 30.300 0.069 0.000 1.162 154 R HN 0.197 nan 8.270 nan 0.000 0.465 155 L N 2.122 123.253 121.223 -0.153 0.000 2.410 155 L HA 0.216 4.556 4.340 0.000 0.000 0.273 155 L C -0.462 176.200 176.870 -0.346 0.000 1.152 155 L CA 0.862 55.294 54.840 -0.680 0.000 0.855 155 L CB 0.264 41.933 42.059 -0.650 0.000 1.129 155 L HN 0.427 nan 8.230 nan 0.000 0.463 156 K N 5.893 126.092 120.400 -0.335 0.000 2.385 156 K HA 0.700 5.020 4.320 0.000 0.000 0.248 156 K C -0.999 175.503 176.600 -0.164 0.000 0.955 156 K CA -0.759 55.417 56.287 -0.185 0.000 0.816 156 K CB 2.186 34.612 32.500 -0.123 0.000 1.250 156 K HN 0.712 nan 8.250 nan 0.000 0.434 157 M N 1.048 120.581 119.600 -0.112 0.000 2.658 157 M HA 0.659 5.139 4.480 0.000 0.000 0.295 157 M C -1.490 174.776 176.300 -0.057 0.000 1.248 157 M CA -1.072 54.177 55.300 -0.084 0.000 0.843 157 M CB 2.157 34.708 32.600 -0.082 0.000 1.749 157 M HN 0.506 nan 8.290 nan 0.000 0.464 158 L N 1.298 122.494 121.223 -0.044 0.000 2.526 158 L HA 0.511 4.851 4.340 0.000 0.000 0.263 158 L C -1.500 175.341 176.870 -0.049 0.000 0.943 158 L CA -0.275 54.543 54.840 -0.035 0.000 0.859 158 L CB 2.484 44.530 42.059 -0.022 0.000 1.313 158 L HN 1.055 nan 8.230 nan 0.000 0.406 159 E N 4.029 124.203 120.200 -0.043 0.000 2.194 159 E HA 0.475 4.825 4.350 0.000 0.000 0.284 159 E C -1.225 175.332 176.600 -0.073 0.000 1.035 159 E CA -0.606 55.756 56.400 -0.064 0.000 0.836 159 E CB 1.368 31.047 29.700 -0.036 0.000 1.070 159 E HN 0.428 nan 8.360 nan 0.000 0.401 160 V N 2.345 122.180 119.914 -0.131 0.000 2.483 160 V HA 0.571 4.691 4.120 0.000 0.000 0.297 160 V C -2.699 173.298 176.094 -0.161 0.000 1.027 160 V CA -2.807 59.429 62.300 -0.106 0.000 0.855 160 V CB 1.263 33.037 31.823 -0.082 0.000 0.995 160 V HN 0.613 nan 8.190 nan 0.000 0.424 161 P HA 0.258 nan 4.420 nan 0.000 0.269 161 P C -1.048 176.209 177.300 -0.072 0.000 1.209 161 P CA 0.184 63.243 63.100 -0.069 0.000 0.776 161 P CB 0.159 31.854 31.700 -0.008 0.000 0.876 162 Y N 0.833 121.140 120.300 0.012 0.000 2.346 162 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 162 Y C 0.750 176.616 175.900 -0.056 0.000 1.178 162 Y CA 0.297 58.405 58.100 0.015 0.000 1.331 162 Y CB 0.411 38.861 38.460 -0.016 0.000 1.253 162 Y HN 0.058 nan 8.280 nan 0.000 0.529 163 V N 3.714 123.656 119.914 0.048 0.000 2.547 163 V HA 0.180 4.300 4.120 0.000 0.000 0.299 163 V C -0.465 175.578 176.094 -0.085 0.000 1.040 163 V CA -1.190 61.013 62.300 -0.161 0.000 0.913 163 V CB 1.750 33.245 31.823 -0.546 0.000 0.992 163 V HN 0.824 nan 8.190 nan 0.000 0.449 164 D N 3.089 123.436 120.400 -0.087 0.000 2.372 164 D HA 0.153 4.793 4.640 0.000 0.000 0.243 164 D C 1.114 177.388 176.300 -0.043 0.000 1.121 164 D CA -0.332 53.638 54.000 -0.051 0.000 0.898 164 D CB 0.933 41.709 40.800 -0.040 0.000 1.202 164 D HN 0.443 nan 8.370 nan 0.000 0.428 165 R N 1.596 122.083 120.500 -0.020 0.000 2.148 165 R HA -0.253 4.087 4.340 0.000 0.000 0.230 165 R C 1.649 177.958 176.300 0.015 0.000 1.120 165 R CA 2.293 58.395 56.100 0.003 0.000 0.902 165 R CB -0.366 29.935 30.300 0.002 0.000 0.839 165 R HN 0.633 nan 8.270 nan 0.000 0.431 166 N N 0.086 118.794 118.700 0.013 0.000 2.104 166 N HA -0.166 4.574 4.740 0.000 0.000 0.190 166 N C 1.880 177.411 175.510 0.036 0.000 1.024 166 N CA 1.631 54.696 53.050 0.025 0.000 0.853 166 N CB -0.667 37.831 38.487 0.017 0.000 1.008 166 N HN 0.171 nan 8.380 nan 0.000 0.424 167 S N 0.435 116.147 115.700 0.020 0.000 2.387 167 S HA -0.158 4.312 4.470 0.000 0.000 0.230 167 S C 2.247 176.891 174.600 0.073 0.000 1.035 167 S CA 1.079 59.301 58.200 0.036 0.000 1.014 167 S CB -0.443 62.755 63.200 -0.003 0.000 0.836 167 S HN 0.607 nan 8.310 nan 0.000 0.466 168 c N 1.254 119.871 118.600 0.027 0.000 2.508 168 c HA 0.074 4.644 4.570 0.000 0.000 0.280 168 c C 2.474 176.639 174.090 0.126 0.000 1.262 168 c CA 0.960 57.331 56.329 0.069 0.000 1.706 168 c CB -1.184 41.335 42.510 0.015 0.000 2.078 168 c HN 0.551 nan 8.230 nan 0.000 0.480 169 K N 0.479 120.935 120.400 0.093 0.000 2.089 169 K HA -0.214 4.107 4.320 0.000 0.000 0.210 169 K C 1.694 178.354 176.600 0.099 0.000 1.048 169 K CA 2.195 58.542 56.287 0.100 0.000 0.926 169 K CB -0.333 32.211 32.500 0.073 0.000 0.714 169 K HN 0.704 nan 8.250 nan 0.000 0.448 170 L N -1.028 120.247 121.223 0.087 0.000 2.418 170 L HA 0.057 4.397 4.340 0.000 0.000 0.218 170 L C 1.935 178.857 176.870 0.087 0.000 1.125 170 L CA 1.495 56.380 54.840 0.074 0.000 0.835 170 L CB -0.839 41.253 42.059 0.056 0.000 0.953 170 L HN 0.004 nan 8.230 nan 0.000 0.454 171 S N -1.873 113.904 115.700 0.128 0.000 2.470 171 S HA 0.092 4.562 4.470 0.000 0.000 0.225 171 S C 1.214 175.880 174.600 0.111 0.000 1.006 171 S CA 0.214 58.486 58.200 0.118 0.000 0.934 171 S CB -0.584 62.725 63.200 0.181 0.000 0.778 171 S HN 0.417 nan 8.310 nan 0.000 0.517 172 S N 0.901 116.692 115.700 0.153 0.000 2.562 172 S HA 0.469 4.939 4.470 0.000 0.000 0.275 172 S C 0.533 175.239 174.600 0.177 0.000 1.281 172 S CA -0.647 57.680 58.200 0.212 0.000 1.045 172 S CB 1.195 64.585 63.200 0.316 0.000 0.962 172 S HN 0.407 nan 8.310 nan 0.000 0.503 173 S N 2.933 118.763 115.700 0.217 0.000 2.660 173 S HA 0.350 4.820 4.470 0.000 0.000 0.227 173 S C -0.752 173.611 174.600 -0.395 0.000 0.948 173 S CA -0.029 58.126 58.200 -0.075 0.000 0.948 173 S CB -0.375 62.770 63.200 -0.091 0.000 0.779 173 S HN 0.585 nan 8.310 nan 0.000 0.487 174 F N 0.216 120.253 119.950 0.144 0.000 2.668 174 F HA 0.448 4.975 4.527 0.000 0.000 0.309 174 F C -0.216 175.681 175.800 0.162 0.000 1.117 174 F CA -1.707 56.352 58.000 0.098 0.000 0.951 174 F CB 0.962 39.959 39.000 -0.006 0.000 1.323 174 F HN -0.112 nan 8.300 nan 0.000 0.451 175 I N 1.920 122.641 120.570 0.252 0.000 2.752 175 I HA 0.109 4.279 4.170 0.000 0.000 0.289 175 I C -0.571 175.721 176.117 0.293 0.000 1.197 175 I CA 0.172 61.590 61.300 0.197 0.000 1.432 175 I CB 0.031 38.096 38.000 0.109 0.000 1.359 175 I HN 0.235 nan 8.210 nan 0.000 0.571 176 I N 6.535 127.249 120.570 0.239 0.000 2.361 176 I HA 0.169 4.339 4.170 0.000 0.000 0.282 176 I C 0.965 177.172 176.117 0.151 0.000 1.075 176 I CA -0.215 61.227 61.300 0.236 0.000 1.205 176 I CB 0.309 38.413 38.000 0.174 0.000 1.406 176 I HN 0.766 nan 8.210 nan 0.000 0.481 177 T N 2.026 116.664 114.554 0.140 0.000 2.788 177 T HA 0.154 4.504 4.350 0.000 0.000 0.287 177 T C 0.839 175.575 174.700 0.060 0.000 1.007 177 T CA -0.242 61.900 62.100 0.071 0.000 1.005 177 T CB 1.207 70.091 68.868 0.026 0.000 1.012 177 T HN 0.466 nan 8.240 nan 0.000 0.530 178 Q N 0.183 119.996 119.800 0.022 0.000 2.515 178 Q HA 0.125 4.465 4.340 0.000 0.000 0.212 178 Q C 1.149 177.162 176.000 0.022 0.000 0.970 178 Q CA 0.376 56.191 55.803 0.019 0.000 0.941 178 Q CB -0.095 28.639 28.738 -0.007 0.000 0.998 178 Q HN 0.531 nan 8.270 nan 0.000 0.518 179 N N -0.308 118.398 118.700 0.010 0.000 2.336 179 N HA 0.094 4.834 4.740 0.000 0.000 0.189 179 N C -0.121 175.487 175.510 0.164 0.000 1.113 179 N CA 0.361 53.458 53.050 0.079 0.000 0.858 179 N CB 0.386 38.805 38.487 -0.113 0.000 0.970 179 N HN 0.376 nan 8.380 nan 0.000 0.471 180 M N -0.814 118.881 119.600 0.159 0.000 2.619 180 M HA 0.616 5.096 4.480 0.000 0.000 0.297 180 M C -1.328 175.123 176.300 0.251 0.000 1.229 180 M CA -1.107 54.307 55.300 0.190 0.000 0.860 180 M CB 2.541 35.248 32.600 0.177 0.000 1.741 180 M HN -0.143 nan 8.290 nan 0.000 0.462 181 F N -0.966 119.001 119.950 0.029 0.000 2.643 181 F HA 0.838 5.365 4.527 0.000 0.000 0.314 181 F C -1.747 174.073 175.800 0.033 0.000 1.096 181 F CA -1.324 56.683 58.000 0.012 0.000 0.953 181 F CB 0.948 39.942 39.000 -0.009 0.000 1.345 181 F HN 0.723 nan 8.300 nan 0.000 0.468 182 c N 2.340 120.974 118.600 0.056 0.000 2.365 182 c HA 0.957 5.527 4.570 0.000 0.000 0.351 182 c C -0.019 174.082 174.090 0.019 0.000 1.240 182 c CA 0.277 56.586 56.329 -0.033 0.000 2.062 182 c CB 0.201 42.668 42.510 -0.072 0.000 2.387 182 c HN 1.094 nan 8.230 nan 0.000 0.537 183 A N 2.683 125.535 122.820 0.054 0.000 2.532 183 A HA 0.852 5.172 4.320 0.000 0.000 0.296 183 A C -0.182 177.492 177.584 0.150 0.000 1.058 183 A CA 0.429 52.495 52.037 0.047 0.000 0.729 183 A CB 0.816 19.750 19.000 -0.111 0.000 1.285 183 A HN 1.942 nan 8.150 nan 0.000 0.396 184 G N 0.124 108.989 108.800 0.108 0.000 2.350 184 G HA2 0.310 4.270 3.960 0.000 0.000 0.085 184 G HA3 0.310 4.270 3.960 0.000 0.000 0.085 184 G C 0.906 175.929 174.900 0.205 0.000 1.159 184 G CA 0.932 46.127 45.100 0.159 0.000 1.146 184 G HN 1.331 nan 8.290 nan 0.000 0.449 185 T N 0.915 115.465 114.554 -0.007 0.000 2.824 185 T HA -0.258 4.092 4.350 0.000 0.000 0.259 185 T C 1.392 176.088 174.700 -0.007 0.000 1.024 185 T CA 2.311 64.401 62.100 -0.016 0.000 1.164 185 T CB -0.468 68.399 68.868 -0.003 0.000 0.836 185 T HN 0.653 nan 8.240 nan 0.000 0.485 186 K N 1.971 122.377 120.400 0.010 0.000 2.524 186 K HA -0.066 4.254 4.320 0.000 0.000 0.279 186 K C 0.334 176.937 176.600 0.005 0.000 0.993 186 K CA 0.257 56.551 56.287 0.012 0.000 1.030 186 K CB 0.324 32.836 32.500 0.019 0.000 0.891 186 K HN 0.138 nan 8.250 nan 0.000 0.488 187 Q N 3.987 123.791 119.800 0.007 0.000 3.159 187 Q HA 0.032 4.372 4.340 0.000 0.000 0.280 187 Q C -0.955 175.047 176.000 0.004 0.000 1.403 187 Q CA 0.705 56.510 55.803 0.005 0.000 0.957 187 Q CB 0.008 28.758 28.738 0.021 0.000 1.729 187 Q HN 0.512 nan 8.270 nan 0.000 0.551 188 E N 0.908 121.108 120.200 0.001 0.000 2.278 188 E HA 0.399 4.749 4.350 0.000 0.000 0.272 188 E C -1.276 175.325 176.600 0.002 0.000 0.890 188 E CA -0.436 55.965 56.400 0.002 0.000 0.770 188 E CB 1.819 31.523 29.700 0.007 0.000 1.212 188 E HN 0.112 nan 8.360 nan 0.000 0.415 189 D N 0.513 120.908 120.400 -0.008 0.000 2.725 189 D HA 0.484 5.124 4.640 0.000 0.000 0.292 189 D C -1.604 174.686 176.300 -0.017 0.000 1.288 189 D CA -0.347 53.650 54.000 -0.006 0.000 0.784 189 D CB 1.664 42.442 40.800 -0.037 0.000 1.308 189 D HN 0.431 nan 8.370 nan 0.000 0.429 190 A N -0.120 122.686 122.820 -0.024 0.000 2.264 190 A HA 0.767 5.087 4.320 0.000 0.000 0.304 190 A C -0.090 177.445 177.584 -0.082 0.000 1.100 190 A CA -0.214 51.798 52.037 -0.042 0.000 0.839 190 A CB 0.915 19.891 19.000 -0.040 0.000 1.121 190 A HN 0.641 nan 8.150 nan 0.000 0.496 191 c N -1.017 117.543 118.600 -0.066 0.000 3.258 191 c HA 0.573 5.143 4.570 0.000 0.000 0.376 191 c C -0.963 173.107 174.090 -0.034 0.000 1.869 191 c CA -0.480 55.810 56.329 -0.065 0.000 1.189 191 c CB 0.663 43.135 42.510 -0.063 0.000 2.230 191 c HN 0.985 nan 8.230 nan 0.000 0.432 192 Q N 0.628 120.420 119.800 -0.014 0.000 2.286 192 Q HA 0.419 4.759 4.340 0.000 0.000 0.290 192 Q C 0.917 176.941 176.000 0.040 0.000 1.049 192 Q CA 2.075 57.891 55.803 0.022 0.000 0.923 192 Q CB 0.202 28.961 28.738 0.035 0.000 1.183 192 Q HN 1.457 nan 8.270 nan 0.000 0.383 193 G N 2.502 111.336 108.800 0.055 0.000 2.238 193 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 193 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 193 G C 0.508 175.433 174.900 0.042 0.000 0.996 193 G CA 0.115 45.257 45.100 0.071 0.000 0.632 193 G HN 0.605 nan 8.290 nan 0.000 0.503 194 D N 1.063 121.469 120.400 0.010 0.000 2.333 194 D HA 0.234 4.874 4.640 0.000 0.000 0.208 194 D C 1.448 177.723 176.300 -0.042 0.000 0.984 194 D CA 0.732 54.723 54.000 -0.014 0.000 0.873 194 D CB 0.083 40.863 40.800 -0.032 0.000 0.935 194 D HN 0.339 nan 8.370 nan 0.000 0.521 195 S N -0.514 115.151 115.700 -0.057 0.000 2.558 195 S HA 0.309 4.779 4.470 0.000 0.000 0.293 195 S C 1.413 175.934 174.600 -0.130 0.000 1.292 195 S CA 0.844 58.983 58.200 -0.101 0.000 1.063 195 S CB 0.695 63.833 63.200 -0.103 0.000 0.831 195 S HN 0.463 nan 8.310 nan 0.000 0.499 196 G N 2.207 110.937 108.800 -0.118 0.000 2.136 196 G HA2 -0.158 3.802 3.960 0.000 0.000 0.242 196 G HA3 -0.158 3.802 3.960 0.000 0.000 0.242 196 G C 0.325 175.213 174.900 -0.019 0.000 0.989 196 G CA -0.084 44.959 45.100 -0.095 0.000 0.682 196 G HN 1.077 nan 8.290 nan 0.000 0.522 197 G N -0.274 108.535 108.800 0.015 0.000 2.537 197 G HA2 0.792 4.752 3.960 0.000 0.000 0.297 197 G HA3 0.792 4.752 3.960 0.000 0.000 0.297 197 G C -2.346 172.633 174.900 0.131 0.000 1.310 197 G CA -0.784 44.355 45.100 0.064 0.000 1.027 197 G HN 0.268 nan 8.290 nan 0.000 0.505 198 P HA 0.183 nan 4.420 nan 0.000 0.286 198 P C -1.305 176.131 177.300 0.227 0.000 1.261 198 P CA -0.254 62.972 63.100 0.209 0.000 0.821 198 P CB 1.654 33.512 31.700 0.264 0.000 1.013 199 H N 3.033 122.194 119.070 0.151 0.000 2.685 199 H HA 0.415 4.971 4.556 0.000 0.000 0.307 199 H C -1.317 174.068 175.328 0.096 0.000 1.017 199 H CA -0.659 55.440 56.048 0.084 0.000 1.237 199 H CB 0.967 30.744 29.762 0.026 0.000 1.409 199 H HN 0.211 nan 8.280 nan 0.000 0.488 200 V N 3.078 122.987 119.914 -0.008 0.000 2.604 200 V HA 0.584 4.704 4.120 0.000 0.000 0.305 200 V C -0.265 175.863 176.094 0.057 0.000 1.043 200 V CA -0.616 61.734 62.300 0.084 0.000 0.888 200 V CB 1.717 33.558 31.823 0.030 0.000 0.995 200 V HN 0.683 nan 8.190 nan 0.000 0.429 201 T N 5.497 120.134 114.554 0.139 0.000 2.795 201 T HA 0.510 4.860 4.350 0.000 0.000 0.282 201 T C -0.145 174.599 174.700 0.075 0.000 0.980 201 T CA -0.412 61.760 62.100 0.120 0.000 1.012 201 T CB 1.080 70.085 68.868 0.228 0.000 0.936 201 T HN 0.965 nan 8.240 nan 0.000 0.457 202 R N 2.599 123.067 120.500 -0.053 0.000 2.428 202 R HA 0.535 4.875 4.340 0.000 0.000 0.294 202 R C -1.631 174.697 176.300 0.047 0.000 1.000 202 R CA -0.553 55.372 56.100 -0.291 0.000 0.960 202 R CB 0.627 30.512 30.300 -0.692 0.000 1.076 202 R HN 0.574 nan 8.270 nan 0.000 0.475 203 F N 4.551 124.480 119.950 -0.035 0.000 2.902 203 F HA 0.287 4.814 4.527 0.000 0.000 0.368 203 F C -0.823 175.050 175.800 0.122 0.000 1.202 203 F CA -0.561 57.511 58.000 0.120 0.000 1.109 203 F CB 0.710 39.917 39.000 0.344 0.000 1.418 203 F HN 0.756 nan 8.300 nan 0.000 0.527 204 K N 5.394 125.577 120.400 -0.361 0.000 3.585 204 K HA -0.236 4.084 4.320 0.000 0.000 0.275 204 K C -0.069 176.492 176.600 -0.064 0.000 1.026 204 K CA 0.993 57.130 56.287 -0.249 0.000 0.800 204 K CB -0.937 31.384 32.500 -0.300 0.000 1.401 204 K HN 0.890 nan 8.250 nan 0.000 0.453 205 D N -1.309 119.055 120.400 -0.061 0.000 3.059 205 D HA -0.161 4.479 4.640 0.000 0.000 0.222 205 D C -0.434 175.901 176.300 0.059 0.000 1.185 205 D CA 2.030 56.053 54.000 0.037 0.000 0.904 205 D CB -0.471 40.374 40.800 0.074 0.000 1.122 205 D HN 0.511 nan 8.370 nan 0.000 0.410 206 T N 0.132 114.641 114.554 -0.076 0.000 2.823 206 T HA 0.489 4.839 4.350 0.000 0.000 0.279 206 T C -0.288 174.113 174.700 -0.499 0.000 0.998 206 T CA -0.413 61.593 62.100 -0.157 0.000 0.994 206 T CB 1.292 70.081 68.868 -0.132 0.000 0.960 206 T HN -0.076 nan 8.240 nan 0.000 0.448 207 Y N 1.700 121.733 120.300 -0.446 0.000 2.331 207 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 207 Y C -0.379 175.127 175.900 -0.656 0.000 0.976 207 Y CA -1.031 56.792 58.100 -0.462 0.000 1.137 207 Y CB 0.782 38.824 38.460 -0.697 0.000 1.172 207 Y HN 0.540 nan 8.280 nan 0.000 0.478 208 F N 1.869 121.765 119.950 -0.090 0.000 2.443 208 F HA 0.429 4.956 4.527 0.000 0.000 0.335 208 F C 0.031 175.810 175.800 -0.035 0.000 1.104 208 F CA -1.186 56.787 58.000 -0.044 0.000 1.013 208 F CB 1.125 40.157 39.000 0.053 0.000 1.136 208 F HN 0.096 nan 8.300 nan 0.000 0.470 209 V N 2.680 122.662 119.914 0.114 0.000 2.485 209 V HA 0.059 4.179 4.120 0.000 0.000 0.287 209 V C 0.761 176.974 176.094 0.199 0.000 1.022 209 V CA 0.984 63.355 62.300 0.118 0.000 1.067 209 V CB 0.794 32.679 31.823 0.104 0.000 0.967 209 V HN 1.044 nan 8.190 nan 0.000 0.479 210 T N 1.322 116.034 114.554 0.263 0.000 2.975 210 T HA 0.468 4.818 4.350 0.000 0.000 0.261 210 T C 0.508 175.354 174.700 0.244 0.000 0.984 210 T CA 0.363 62.603 62.100 0.232 0.000 0.911 210 T CB 0.724 69.756 68.868 0.273 0.000 1.127 210 T HN 0.963 nan 8.240 nan 0.000 0.514 211 G N 0.572 109.585 108.800 0.356 0.000 2.601 211 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 211 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 211 G C -2.009 173.096 174.900 0.342 0.000 1.456 211 G CA -1.003 44.331 45.100 0.391 0.000 0.804 211 G HN 0.315 nan 8.290 nan 0.000 0.499 212 I N 0.330 121.061 120.570 0.270 0.000 2.530 212 I HA 0.336 4.506 4.170 0.000 0.000 0.297 212 I C 0.125 176.329 176.117 0.145 0.000 1.011 212 I CA -1.210 60.199 61.300 0.181 0.000 1.107 212 I CB 2.379 40.416 38.000 0.062 0.000 1.285 212 I HN 0.154 nan 8.210 nan 0.000 0.436 213 V N 5.209 125.172 119.914 0.081 0.000 2.400 213 V HA -0.028 4.092 4.120 0.000 0.000 0.263 213 V C 0.891 176.858 176.094 -0.211 0.000 1.026 213 V CA 0.682 62.878 62.300 -0.174 0.000 1.077 213 V CB 0.393 32.162 31.823 -0.090 0.000 1.054 213 V HN 0.951 nan 8.190 nan 0.000 0.477 214 S N 5.973 121.481 115.700 -0.320 0.000 2.356 214 S HA 0.281 4.751 4.470 0.000 0.000 0.179 214 S C 0.445 174.996 174.600 -0.082 0.000 0.940 214 S CA 0.289 58.424 58.200 -0.108 0.000 0.955 214 S CB 0.278 63.465 63.200 -0.022 0.000 0.861 214 S HN 0.853 nan 8.310 nan 0.000 0.527 215 W N -0.218 120.787 121.300 -0.492 0.000 3.831 215 W HA 0.676 5.336 4.660 0.000 0.000 0.369 215 W C -0.352 175.910 176.519 -0.429 0.000 1.128 215 W CA -0.336 56.650 57.345 -0.599 0.000 0.988 215 W CB 0.200 28.996 29.460 -1.107 0.000 1.678 215 W HN 0.744 nan 8.180 nan 0.000 0.619 216 G N 0.422 109.221 108.800 -0.002 0.000 2.322 216 G HA2 0.161 4.121 3.960 0.000 0.000 0.289 216 G HA3 0.161 4.121 3.960 0.000 0.000 0.289 216 G C -1.922 172.981 174.900 0.005 0.000 1.687 216 G CA -1.074 43.905 45.100 -0.202 0.000 0.944 216 G HN 0.430 nan 8.290 nan 0.000 0.718 217 E N 0.949 121.161 120.200 0.019 0.000 2.029 217 E HA 0.451 4.801 4.350 0.000 0.000 0.276 217 E C 1.060 177.649 176.600 -0.017 0.000 1.163 217 E CA 0.863 57.285 56.400 0.038 0.000 0.909 217 E CB 0.762 30.534 29.700 0.119 0.000 1.046 217 E HN 1.666 nan 8.360 nan 0.000 0.406 221 A N 1.756 124.513 122.820 -0.104 0.000 3.383 221 A HA -0.200 4.120 4.320 0.000 0.000 0.264 221 A C 1.549 179.083 177.584 -0.084 0.000 1.154 221 A CA 1.718 53.705 52.037 -0.084 0.000 1.179 221 A CB -1.261 17.694 19.000 -0.075 0.000 1.133 221 A HN 0.845 nan 8.150 nan 0.000 0.933 222 R N -0.664 119.780 120.500 -0.093 0.000 0.747 222 R HA 0.063 4.403 4.340 0.000 0.000 0.051 222 R C 2.013 178.255 176.300 -0.097 0.000 0.422 222 R CA 1.212 57.265 56.100 -0.079 0.000 2.148 222 R CB -1.373 28.885 30.300 -0.069 0.000 0.468 222 R HN 1.662 nan 8.270 nan 0.000 0.804 223 G N 1.648 110.354 108.800 -0.158 0.000 2.438 223 G HA2 -0.299 3.661 3.960 0.000 0.000 0.333 223 G HA3 -0.299 3.661 3.960 0.000 0.000 0.333 223 G C -0.152 174.546 174.900 -0.336 0.000 0.922 223 G CA 1.364 46.345 45.100 -0.198 0.000 0.763 223 G HN 0.204 nan 8.290 nan 0.000 0.511 224 K N -1.215 118.914 120.400 -0.451 0.000 2.469 224 K HA 0.590 4.910 4.320 0.000 0.000 0.254 224 K C -0.834 175.342 176.600 -0.707 0.000 0.939 224 K CA -0.890 55.102 56.287 -0.492 0.000 0.812 224 K CB 1.582 33.958 32.500 -0.206 0.000 1.301 224 K HN 0.086 nan 8.250 nan 0.000 0.433 225 Y N -0.758 119.504 120.300 -0.062 0.000 2.596 225 Y HA 0.591 5.141 4.550 0.000 0.000 0.326 225 Y C 1.225 177.024 175.900 -0.168 0.000 1.167 225 Y CA -0.806 57.246 58.100 -0.080 0.000 1.246 225 Y CB 1.094 39.519 38.460 -0.057 0.000 1.347 225 Y HN 0.686 nan 8.280 nan 0.000 0.515 226 G N 0.281 109.090 108.800 0.015 0.000 2.412 226 G HA2 0.537 4.497 3.960 0.000 0.000 0.318 226 G HA3 0.537 4.497 3.960 0.000 0.000 0.318 226 G C -1.244 173.414 174.900 -0.403 0.000 1.146 226 G CA -0.563 44.389 45.100 -0.246 0.000 0.882 226 G HN 0.575 nan 8.290 nan 0.000 0.501 227 I N -1.319 118.753 120.570 -0.830 0.000 2.530 227 I HA 0.756 4.926 4.170 0.000 0.000 0.297 227 I C -1.418 174.097 176.117 -1.004 0.000 1.011 227 I CA -1.826 58.957 61.300 -0.862 0.000 1.107 227 I CB 1.598 38.911 38.000 -1.145 0.000 1.285 227 I HN 0.447 nan 8.210 nan 0.000 0.436 228 Y N 2.018 121.863 120.300 -0.757 0.000 2.524 228 Y HA 0.605 5.155 4.550 0.000 0.000 0.344 228 Y C 0.483 176.147 175.900 -0.392 0.000 1.012 228 Y CA -1.073 56.625 58.100 -0.671 0.000 1.068 228 Y CB 2.180 39.986 38.460 -1.090 0.000 1.249 228 Y HN 0.565 nan 8.280 nan 0.000 0.468 229 T N 2.591 117.152 114.554 0.013 0.000 2.870 229 T HA 0.043 4.393 4.350 0.000 0.000 0.300 229 T C 0.038 174.929 174.700 0.318 0.000 0.989 229 T CA -0.504 61.658 62.100 0.104 0.000 1.139 229 T CB 0.179 69.044 68.868 -0.005 0.000 0.920 229 T HN 0.372 nan 8.240 nan 0.000 0.537 230 K N 4.179 124.824 120.400 0.408 0.000 2.127 230 K HA 0.161 4.481 4.320 0.000 0.000 0.261 230 K C 1.078 177.888 176.600 0.351 0.000 1.129 230 K CA -0.261 56.275 56.287 0.415 0.000 0.993 230 K CB -0.162 32.497 32.500 0.265 0.000 1.410 230 K HN 0.386 nan 8.250 nan 0.000 0.380 231 V N 2.916 123.013 119.914 0.306 0.000 2.688 231 V HA -0.194 3.926 4.120 0.000 0.000 0.256 231 V C 2.154 178.405 176.094 0.261 0.000 1.084 231 V CA 2.347 64.837 62.300 0.316 0.000 1.103 231 V CB -0.354 31.612 31.823 0.239 0.000 0.688 231 V HN 0.907 nan 8.190 nan 0.000 0.480 232 T N -1.504 113.126 114.554 0.126 0.000 3.308 232 T HA 0.154 4.504 4.350 0.000 0.000 0.255 232 T C 0.781 175.483 174.700 0.003 0.000 1.162 232 T CA 0.924 63.044 62.100 0.033 0.000 1.031 232 T CB -0.209 68.613 68.868 -0.077 0.000 0.973 232 T HN 0.481 nan 8.240 nan 0.000 0.544 233 A N -0.121 122.715 122.820 0.025 0.000 2.592 233 A HA 0.622 4.942 4.320 0.000 0.000 0.290 233 A C 0.179 177.367 177.584 -0.659 0.000 0.998 233 A CA -0.531 51.368 52.037 -0.230 0.000 0.983 233 A CB 0.211 19.056 19.000 -0.258 0.000 1.240 233 A HN 0.487 nan 8.150 nan 0.000 0.535 234 F N -1.512 118.532 119.950 0.157 0.000 2.895 234 F HA 0.233 4.760 4.527 0.000 0.000 0.334 234 F C 1.016 177.000 175.800 0.306 0.000 1.252 234 F CA -0.245 57.920 58.000 0.276 0.000 1.056 234 F CB 0.481 39.578 39.000 0.162 0.000 1.311 234 F HN 0.157 nan 8.300 nan 0.000 0.506 235 L N 0.967 122.334 121.223 0.241 0.000 2.005 235 L HA -0.099 4.241 4.340 0.000 0.000 0.207 235 L C 2.502 179.480 176.870 0.180 0.000 1.072 235 L CA 1.997 56.953 54.840 0.194 0.000 0.744 235 L CB -0.682 41.443 42.059 0.110 0.000 0.895 235 L HN 0.185 nan 8.230 nan 0.000 0.433 236 K N -2.000 118.487 120.400 0.146 0.000 2.103 236 K HA -0.252 4.068 4.320 0.000 0.000 0.204 236 K C 2.233 178.919 176.600 0.143 0.000 1.052 236 K CA 1.292 57.645 56.287 0.109 0.000 0.945 236 K CB -0.441 32.101 32.500 0.069 0.000 0.722 236 K HN 0.287 nan 8.250 nan 0.000 0.443 237 W N 1.636 122.986 121.300 0.083 0.000 2.304 237 W HA -0.260 4.400 4.660 0.000 0.000 0.315 237 W C 1.516 178.096 176.519 0.102 0.000 1.233 237 W CA 2.129 59.549 57.345 0.125 0.000 1.261 237 W CB -0.244 29.402 29.460 0.311 0.000 1.150 237 W HN 0.040 nan 8.180 nan 0.000 0.494 238 I N 0.269 121.117 120.570 0.463 0.000 2.264 238 I HA -0.324 3.846 4.170 0.000 0.000 0.248 238 I C 1.980 178.086 176.117 -0.019 0.000 1.111 238 I CA 1.901 63.365 61.300 0.273 0.000 1.382 238 I CB -0.645 37.530 38.000 0.293 0.000 1.060 238 I HN -0.032 nan 8.210 nan 0.000 0.418 239 D N 0.583 120.975 120.400 -0.014 0.000 2.083 239 D HA -0.119 4.521 4.640 0.000 0.000 0.199 239 D C 2.297 178.503 176.300 -0.158 0.000 0.980 239 D CA 1.207 55.161 54.000 -0.077 0.000 0.851 239 D CB -0.095 40.687 40.800 -0.029 0.000 0.997 239 D HN 0.078 nan 8.370 nan 0.000 0.449 240 R N 0.309 120.710 120.500 -0.164 0.000 2.165 240 R HA -0.209 4.131 4.340 0.000 0.000 0.254 240 R C 2.357 178.476 176.300 -0.303 0.000 1.153 240 R CA 1.648 57.621 56.100 -0.211 0.000 0.971 240 R CB -0.806 29.353 30.300 -0.234 0.000 0.878 240 R HN 0.222 nan 8.270 nan 0.000 0.449 241 S N 0.732 116.157 115.700 -0.458 0.000 2.419 241 S HA -0.137 4.333 4.470 0.000 0.000 0.235 241 S C 1.705 176.098 174.600 -0.346 0.000 1.019 241 S CA 1.212 59.107 58.200 -0.509 0.000 0.982 241 S CB -0.112 62.679 63.200 -0.682 0.000 0.789 241 S HN 0.311 nan 8.310 nan 0.000 0.490 242 M N 0.025 119.398 119.600 -0.377 0.000 2.505 242 M HA 0.276 4.756 4.480 0.000 0.000 0.230 242 M C 1.545 177.763 176.300 -0.137 0.000 1.153 242 M CA 0.098 55.109 55.300 -0.482 0.000 0.997 242 M CB 0.157 32.402 32.600 -0.592 0.000 1.606 242 M HN 0.246 nan 8.290 nan 0.000 0.481 243 K N 0.300 120.634 120.400 -0.109 0.000 2.262 243 K HA 0.077 4.397 4.320 0.000 0.000 0.200 243 K C 1.319 177.905 176.600 -0.022 0.000 1.058 243 K CA 1.301 57.557 56.287 -0.051 0.000 0.974 243 K CB 0.079 32.536 32.500 -0.071 0.000 0.910 243 K HN 0.395 nan 8.250 nan 0.000 0.484 244 T N 0.584 115.115 114.554 -0.038 0.000 5.342 244 T HA -0.286 4.064 4.350 0.000 0.000 0.350 244 T C 0.400 175.096 174.700 -0.006 0.000 0.832 244 T CA 1.437 63.528 62.100 -0.014 0.000 2.033 244 T CB -1.025 67.865 68.868 0.038 0.000 2.328 244 T HN 0.138 nan 8.240 nan 0.000 0.952 245 R N 0.000 120.492 120.500 -0.014 0.000 2.786 245 R HA 0.000 4.340 4.340 0.000 0.000 0.208 245 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 245 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535