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 2zi7_1_A DATA FIRST_RESID 21 DATA SEQUENCE IKKISIEGNI AAGKSTFVNI LKQLSEDWEV VPEPVARWSN VQSTXXXXXX DATA SEQUENCE XXXXXXXGGN VLQMMYEKPE RWSFTFQTYA CLSRIRAQLA SLNGKLKDAE DATA SEQUENCE KPVLFFERSV YSDRYIFASN LYESESMNET EWTIYQDWHD WMNNQFGQSL DATA SEQUENCE ELDGIIYLQA TPETCLHRIY LRGRNEEQGI PLEYLEKLHY KHESWLLHRT DATA SEQUENCE LXXXXXXXXX VPILTLDVNE DFKDKYESLV EKVKEFLSTL 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.046 176.117 -0.119 0.000 1.063 21 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 21 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 22 K N 5.564 125.859 120.400 -0.175 0.000 2.249 22 K HA 0.463 3.995 4.320 -1.314 0.000 0.280 22 K C -0.535 175.857 176.600 -0.346 0.000 1.033 22 K CA -0.459 55.687 56.287 -0.235 0.000 0.946 22 K CB 1.335 33.673 32.500 -0.269 0.000 1.005 22 K HN 0.373 nan 8.250 nan 0.000 0.469 23 K N 3.163 123.366 120.400 -0.328 0.000 2.358 23 K HA 0.411 3.942 4.320 -1.314 0.000 0.260 23 K C -0.852 175.501 176.600 -0.411 0.000 0.956 23 K CA -0.621 55.369 56.287 -0.495 0.000 0.834 23 K CB 1.098 33.381 32.500 -0.361 0.000 1.102 23 K HN 0.308 nan 8.250 nan 0.000 0.431 24 I N 2.545 122.810 120.570 -0.509 0.000 2.466 24 I HA 0.176 3.558 4.170 -1.314 0.000 0.289 24 I C 0.223 176.330 176.117 -0.017 0.000 1.026 24 I CA -0.636 60.550 61.300 -0.190 0.000 1.078 24 I CB 1.494 39.384 38.000 -0.183 0.000 1.249 24 I HN 0.621 nan 8.210 nan 0.000 0.429 25 S N 6.967 122.775 115.700 0.179 0.000 2.617 25 S HA 0.746 4.428 4.470 -1.314 0.000 0.283 25 S C -0.513 174.272 174.600 0.308 0.000 1.189 25 S CA -0.710 57.687 58.200 0.328 0.000 1.036 25 S CB 1.871 65.346 63.200 0.458 0.000 1.014 25 S HN 0.328 nan 8.310 nan 0.000 0.522 26 I N 2.452 123.219 120.570 0.327 0.000 2.362 26 I HA 0.503 3.884 4.170 -1.314 0.000 0.289 26 I C -0.072 176.215 176.117 0.283 0.000 0.994 26 I CA -0.495 60.965 61.300 0.267 0.000 1.158 26 I CB 1.061 39.219 38.000 0.265 0.000 1.315 26 I HN 0.711 nan 8.210 nan 0.000 0.451 27 E N 4.053 124.405 120.200 0.254 0.000 2.227 27 E HA 0.861 4.423 4.350 -1.314 0.000 0.268 27 E C 0.075 176.849 176.600 0.290 0.000 0.907 27 E CA -0.601 56.003 56.400 0.340 0.000 0.786 27 E CB 3.025 32.901 29.700 0.294 0.000 1.191 27 E HN 0.861 nan 8.360 nan 0.000 0.411 28 G N 1.429 110.365 108.800 0.226 0.000 2.322 28 G HA2 0.055 3.227 3.960 -1.314 0.000 0.295 28 G HA3 0.055 3.227 3.960 -1.314 0.000 0.295 28 G C -0.779 174.008 174.900 -0.188 0.000 1.369 28 G CA -0.885 44.156 45.100 -0.098 0.000 0.821 28 G HN 0.318 nan 8.290 nan 0.000 0.536 29 N N -0.733 117.851 118.700 -0.194 0.000 2.326 29 N HA 0.235 4.187 4.740 -1.314 0.000 0.239 29 N C 0.790 176.405 175.510 0.175 0.000 1.301 29 N CA -0.390 52.673 53.050 0.021 0.000 0.909 29 N CB 0.271 38.790 38.487 0.053 0.000 1.156 29 N HN 0.427 nan 8.380 nan 0.000 0.462 30 I N 1.560 122.278 120.570 0.246 0.000 2.742 30 I HA -0.067 3.314 4.170 -1.314 0.000 0.287 30 I C 1.173 177.386 176.117 0.161 0.000 1.186 30 I CA 0.541 61.999 61.300 0.263 0.000 1.417 30 I CB -0.216 37.964 38.000 0.300 0.000 1.377 30 I HN 0.678 nan 8.210 nan 0.000 0.556 31 A N 4.782 127.694 122.820 0.154 0.000 2.905 31 A HA -0.224 3.308 4.320 -1.314 0.000 0.260 31 A C 1.624 179.265 177.584 0.095 0.000 1.398 31 A CA 0.822 52.925 52.037 0.110 0.000 0.840 31 A CB -1.831 17.215 19.000 0.076 0.000 1.059 31 A HN 1.027 nan 8.150 nan 0.000 0.647 32 A N -1.183 121.701 122.820 0.107 0.000 2.066 32 A HA 0.465 3.997 4.320 -1.314 0.000 0.218 32 A C 2.482 180.162 177.584 0.161 0.000 1.157 32 A CA 1.960 54.053 52.037 0.093 0.000 0.670 32 A CB -0.394 18.637 19.000 0.052 0.000 0.804 32 A HN 2.747 nan 8.150 nan 0.000 0.453 33 G N -1.156 107.755 108.800 0.185 0.000 2.151 33 G HA2 -0.160 3.011 3.960 -1.314 0.000 0.140 33 G HA3 -0.160 3.011 3.960 -1.314 0.000 0.140 33 G C 0.717 175.834 174.900 0.361 0.000 1.020 33 G CA 0.420 45.693 45.100 0.289 0.000 0.688 33 G HN 0.428 nan 8.290 nan 0.000 0.500 34 K N 0.681 121.227 120.400 0.244 0.000 2.009 34 K HA -0.056 3.475 4.320 -1.314 0.000 0.210 34 K C 2.615 179.362 176.600 0.245 0.000 1.049 34 K CA 1.739 58.175 56.287 0.249 0.000 0.929 34 K CB -0.286 32.342 32.500 0.212 0.000 0.714 34 K HN 0.268 nan 8.250 nan 0.000 0.440 35 S N 0.659 116.468 115.700 0.182 0.000 2.359 35 S HA -0.159 3.523 4.470 -1.314 0.000 0.224 35 S C 2.097 176.773 174.600 0.127 0.000 1.035 35 S CA 1.964 60.240 58.200 0.127 0.000 1.018 35 S CB -0.490 62.764 63.200 0.089 0.000 0.876 35 S HN 0.381 nan 8.310 nan 0.000 0.448 36 T N 1.655 116.304 114.554 0.158 0.000 2.708 36 T HA -0.083 3.479 4.350 -1.314 0.000 0.266 36 T C 1.459 176.314 174.700 0.257 0.000 1.037 36 T CA 1.307 63.491 62.100 0.140 0.000 1.146 36 T CB -0.482 68.403 68.868 0.029 0.000 0.865 36 T HN 0.354 nan 8.240 nan 0.000 0.435 37 F N 1.692 121.793 119.950 0.252 0.000 2.075 37 F HA -0.088 3.649 4.527 -1.315 0.000 0.297 37 F C 2.412 178.193 175.800 -0.032 0.000 1.113 37 F CA 0.624 58.727 58.000 0.171 0.000 1.218 37 F CB -0.827 38.197 39.000 0.041 0.000 0.984 37 F HN -0.116 nan 8.300 nan 0.000 0.472 38 V N 0.914 120.826 119.914 -0.003 0.000 2.380 38 V HA -0.365 2.967 4.120 -1.314 0.000 0.251 38 V C 2.304 178.320 176.094 -0.131 0.000 1.063 38 V CA 2.325 64.548 62.300 -0.129 0.000 1.055 38 V CB -0.756 31.088 31.823 0.035 0.000 0.657 38 V HN 0.435 nan 8.190 nan 0.000 0.455 39 N N -0.319 118.343 118.700 -0.064 0.000 2.166 39 N HA -0.118 3.833 4.740 -1.314 0.000 0.186 39 N C 1.797 177.231 175.510 -0.126 0.000 1.019 39 N CA 1.668 54.681 53.050 -0.062 0.000 0.856 39 N CB -0.101 38.372 38.487 -0.024 0.000 0.993 39 N HN 0.443 nan 8.380 nan 0.000 0.426 40 I N 1.342 121.782 120.570 -0.217 0.000 2.163 40 I HA -0.261 3.121 4.170 -1.314 0.000 0.240 40 I C 2.205 178.124 176.117 -0.330 0.000 1.081 40 I CA 0.951 62.035 61.300 -0.360 0.000 1.353 40 I CB -0.281 37.383 38.000 -0.559 0.000 1.054 40 I HN 0.073 nan 8.210 nan 0.000 0.407 41 L N 0.486 121.458 121.223 -0.417 0.000 2.042 41 L HA -0.244 3.307 4.340 -1.314 0.000 0.210 41 L C 2.634 179.536 176.870 0.053 0.000 1.076 41 L CA 1.349 56.044 54.840 -0.242 0.000 0.749 41 L CB -0.722 40.926 42.059 -0.685 0.000 0.893 41 L HN 0.233 nan 8.230 nan 0.000 0.432 42 K N 0.316 120.709 120.400 -0.011 0.000 2.089 42 K HA -0.277 3.255 4.320 -1.314 0.000 0.210 42 K C 2.006 178.642 176.600 0.060 0.000 1.048 42 K CA 2.010 58.341 56.287 0.074 0.000 0.926 42 K CB -0.036 32.479 32.500 0.026 0.000 0.714 42 K HN 0.459 nan 8.250 nan 0.000 0.448 43 Q N -0.410 119.388 119.800 -0.002 0.000 2.424 43 Q HA -0.007 3.544 4.340 -1.314 0.000 0.204 43 Q C 1.599 177.577 176.000 -0.036 0.000 0.933 43 Q CA 0.127 55.920 55.803 -0.018 0.000 0.929 43 Q CB 0.299 29.018 28.738 -0.032 0.000 1.037 43 Q HN 0.133 nan 8.270 nan 0.000 0.511 44 L N -0.476 120.720 121.223 -0.045 0.000 2.313 44 L HA 0.098 3.650 4.340 -1.314 0.000 0.214 44 L C 0.588 177.310 176.870 -0.246 0.000 1.119 44 L CA 0.840 55.616 54.840 -0.107 0.000 0.809 44 L CB 0.497 42.510 42.059 -0.078 0.000 0.933 44 L HN -0.070 nan 8.230 nan 0.000 0.449 45 S N -2.210 113.337 115.700 -0.255 0.000 2.535 45 S HA 0.286 3.967 4.470 -1.314 0.000 0.272 45 S C 0.484 174.980 174.600 -0.174 0.000 1.149 45 S CA -0.557 57.407 58.200 -0.393 0.000 0.888 45 S CB 1.206 63.779 63.200 -1.046 0.000 1.110 45 S HN 0.000 nan 8.310 nan 0.000 0.463 46 E N 1.638 121.754 120.200 -0.140 0.000 2.204 46 E HA -0.011 3.550 4.350 -1.314 0.000 0.194 46 E C 0.594 177.195 176.600 0.002 0.000 0.989 46 E CA 1.228 57.599 56.400 -0.047 0.000 0.824 46 E CB 0.020 29.693 29.700 -0.046 0.000 0.756 46 E HN 0.613 nan 8.360 nan 0.000 0.477 47 D N -1.131 119.254 120.400 -0.025 0.000 2.349 47 D HA -0.054 3.797 4.640 -1.314 0.000 0.224 47 D C -0.471 176.049 176.300 0.366 0.000 1.029 47 D CA 0.276 54.338 54.000 0.103 0.000 0.879 47 D CB -0.056 40.795 40.800 0.086 0.000 0.906 47 D HN 0.157 nan 8.370 nan 0.000 0.528 48 W N 2.073 123.401 121.300 0.046 0.000 2.362 48 W HA 0.384 4.256 4.660 -1.312 0.000 0.316 48 W C 0.393 176.986 176.519 0.124 0.000 1.024 48 W CA -0.941 56.476 57.345 0.119 0.000 1.270 48 W CB 0.791 30.382 29.460 0.219 0.000 1.273 48 W HN -0.312 nan 8.180 nan 0.000 0.424 49 E N 1.842 122.222 120.200 0.300 0.000 2.299 49 E HA 0.608 4.169 4.350 -1.314 0.000 0.265 49 E C -0.618 176.128 176.600 0.244 0.000 0.911 49 E CA -1.020 55.508 56.400 0.215 0.000 0.789 49 E CB 2.908 32.688 29.700 0.133 0.000 1.246 49 E HN 0.216 nan 8.360 nan 0.000 0.427 50 V N -2.029 118.006 119.914 0.202 0.000 2.960 50 V HA 0.673 4.004 4.120 -1.314 0.000 0.315 50 V C -0.467 175.743 176.094 0.193 0.000 1.087 50 V CA -0.839 61.595 62.300 0.222 0.000 0.982 50 V CB 1.892 33.814 31.823 0.165 0.000 1.039 50 V HN 0.322 nan 8.190 nan 0.000 0.437 51 V N 3.625 123.689 119.914 0.249 0.000 2.305 51 V HA 0.449 3.781 4.120 -1.314 0.000 0.275 51 V C -2.375 173.807 176.094 0.147 0.000 1.020 51 V CA -1.391 61.029 62.300 0.199 0.000 0.811 51 V CB 0.816 32.809 31.823 0.284 0.000 1.031 51 V HN 0.879 nan 8.190 nan 0.000 0.439 52 P HA 0.202 nan 4.420 nan 0.000 0.274 52 P C 0.052 177.334 177.300 -0.030 0.000 1.246 52 P CA -0.418 62.704 63.100 0.036 0.000 0.795 52 P CB 0.743 32.443 31.700 -0.001 0.000 1.006 53 E N 1.934 122.101 120.200 -0.055 0.000 2.415 53 E HA 0.005 3.567 4.350 -1.314 0.000 0.263 53 E C -1.659 174.684 176.600 -0.428 0.000 0.995 53 E CA -1.159 55.121 56.400 -0.199 0.000 0.915 53 E CB 0.021 29.626 29.700 -0.160 0.000 0.951 53 E HN 0.279 nan 8.360 nan 0.000 0.449 54 P HA -0.015 nan 4.420 nan 0.000 0.225 54 P C 0.584 177.183 177.300 -1.169 0.000 1.768 54 P CA 0.130 62.800 63.100 -0.716 0.000 0.943 54 P CB 0.036 31.411 31.700 -0.541 0.000 1.936 55 V N 0.985 120.345 119.914 -0.923 0.000 2.759 55 V HA -0.209 3.123 4.120 -1.314 0.000 0.256 55 V C 2.052 178.022 176.094 -0.207 0.000 1.080 55 V CA 2.236 64.169 62.300 -0.611 0.000 1.101 55 V CB -0.783 30.904 31.823 -0.226 0.000 0.698 55 V HN 0.290 nan 8.190 nan 0.000 0.477 56 A N 0.411 123.114 122.820 -0.196 0.000 1.908 56 A HA -0.245 3.286 4.320 -1.314 0.000 0.218 56 A C 2.311 179.879 177.584 -0.027 0.000 1.181 56 A CA 2.100 54.092 52.037 -0.075 0.000 0.627 56 A CB -0.586 18.370 19.000 -0.073 0.000 0.818 56 A HN 0.593 nan 8.150 nan 0.000 0.445 57 R N -1.639 118.808 120.500 -0.089 0.000 2.075 57 R HA -0.137 3.415 4.340 -1.314 0.000 0.232 57 R C 1.934 178.415 176.300 0.303 0.000 1.126 57 R CA 1.447 57.586 56.100 0.066 0.000 0.963 57 R CB -0.266 30.048 30.300 0.023 0.000 0.858 57 R HN 0.745 nan 8.270 nan 0.000 0.435 58 W N 0.215 121.600 121.300 0.142 0.000 2.465 58 W HA 0.056 3.976 4.660 -1.233 0.000 0.268 58 W C 1.948 178.567 176.519 0.166 0.000 1.242 58 W CA 0.291 57.762 57.345 0.209 0.000 1.248 58 W CB -0.781 28.818 29.460 0.231 0.000 1.118 58 W HN 0.021 nan 8.180 nan 0.000 0.587 59 S N -0.558 115.340 115.700 0.331 0.000 2.470 59 S HA -0.046 3.635 4.470 -1.314 0.000 0.225 59 S C 0.649 175.323 174.600 0.123 0.000 1.006 59 S CA 0.528 58.850 58.200 0.203 0.000 0.934 59 S CB -0.131 63.156 63.200 0.145 0.000 0.778 59 S HN 0.095 nan 8.310 nan 0.000 0.517 60 N N 1.249 120.020 118.700 0.118 0.000 2.653 60 N HA 0.196 4.148 4.740 -1.314 0.000 0.261 60 N C -1.349 174.204 175.510 0.071 0.000 1.216 60 N CA -0.087 53.002 53.050 0.065 0.000 0.784 60 N CB 1.189 39.703 38.487 0.044 0.000 1.327 60 N HN -0.166 nan 8.380 nan 0.000 0.539 61 V N 2.750 122.686 119.914 0.037 0.000 2.529 61 V HA 0.186 3.517 4.120 -1.314 0.000 0.292 61 V C 0.172 176.266 176.094 -0.001 0.000 1.028 61 V CA 0.509 62.810 62.300 0.001 0.000 1.074 61 V CB 0.862 32.588 31.823 -0.161 0.000 0.958 61 V HN 0.597 nan 8.190 nan 0.000 0.481 62 Q N 2.515 122.342 119.800 0.045 0.000 2.527 62 Q HA 0.440 3.992 4.340 -1.314 0.000 0.280 62 Q C -0.678 175.370 176.000 0.079 0.000 0.977 62 Q CA -0.410 55.417 55.803 0.040 0.000 0.837 62 Q CB 2.311 31.072 28.738 0.038 0.000 1.454 62 Q HN 0.877 nan 8.270 nan 0.000 0.387 63 S N -0.174 115.560 115.700 0.057 0.000 2.586 63 S HA 0.657 4.339 4.470 -1.314 0.000 0.274 63 S C 0.104 174.734 174.600 0.051 0.000 1.281 63 S CA -0.519 57.723 58.200 0.069 0.000 1.035 63 S CB 1.186 64.417 63.200 0.052 0.000 0.962 63 S HN 0.552 nan 8.310 nan 0.000 0.512 79 G N -0.176 108.586 108.800 -0.062 0.000 2.340 79 G HA2 0.371 3.543 3.960 -1.314 0.000 0.245 79 G HA3 0.371 3.543 3.960 -1.314 0.000 0.245 79 G C -0.084 174.774 174.900 -0.069 0.000 1.294 79 G CA -0.097 44.944 45.100 -0.097 0.000 0.896 79 G HN 0.514 nan 8.290 nan 0.000 0.522 80 N N 2.536 121.195 118.700 -0.068 0.000 2.645 80 N HA 0.063 4.015 4.740 -1.314 0.000 0.233 80 N C 1.084 176.563 175.510 -0.051 0.000 1.058 80 N CA -0.462 52.583 53.050 -0.010 0.000 0.942 80 N CB 1.395 39.889 38.487 0.012 0.000 1.210 80 N HN 0.160 nan 8.380 nan 0.000 0.512 81 V N 4.464 124.374 119.914 -0.006 0.000 2.667 81 V HA -0.109 3.223 4.120 -1.314 0.000 0.252 81 V C 1.975 178.122 176.094 0.089 0.000 1.065 81 V CA 0.985 63.263 62.300 -0.037 0.000 1.083 81 V CB -0.336 31.471 31.823 -0.027 0.000 0.692 81 V HN 0.582 nan 8.190 nan 0.000 0.468 82 L N 0.351 121.696 121.223 0.205 0.000 2.017 82 L HA -0.211 3.341 4.340 -1.314 0.000 0.208 82 L C 2.451 179.314 176.870 -0.010 0.000 1.073 82 L CA 2.719 57.608 54.840 0.082 0.000 0.745 82 L CB -0.852 41.401 42.059 0.322 0.000 0.894 82 L HN 0.483 nan 8.230 nan 0.000 0.432 83 Q N -1.244 118.598 119.800 0.070 0.000 2.119 83 Q HA -0.220 3.332 4.340 -1.314 0.000 0.201 83 Q C 2.168 178.167 176.000 -0.002 0.000 0.972 83 Q CA 1.914 57.762 55.803 0.075 0.000 0.847 83 Q CB -0.093 28.672 28.738 0.045 0.000 0.903 83 Q HN 0.571 nan 8.270 nan 0.000 0.433 84 M N -0.316 119.213 119.600 -0.118 0.000 2.117 84 M HA -0.174 3.517 4.480 -1.314 0.000 0.262 84 M C 2.324 178.611 176.300 -0.021 0.000 1.065 84 M CA 1.213 56.380 55.300 -0.221 0.000 1.114 84 M CB -0.255 31.897 32.600 -0.746 0.000 1.361 84 M HN 0.328 nan 8.290 nan 0.000 0.408 85 M N -0.588 118.960 119.600 -0.087 0.000 2.213 85 M HA -0.213 3.478 4.480 -1.314 0.000 0.263 85 M C 1.581 177.739 176.300 -0.237 0.000 1.062 85 M CA 2.039 57.238 55.300 -0.168 0.000 1.105 85 M CB -0.349 31.943 32.600 -0.513 0.000 1.385 85 M HN 0.292 nan 8.290 nan 0.000 0.417 86 Y N -0.184 120.049 120.300 -0.112 0.000 2.420 86 Y HA -0.077 4.067 4.550 -0.677 0.000 0.292 86 Y C 2.175 178.039 175.900 -0.061 0.000 1.119 86 Y CA 0.776 58.806 58.100 -0.117 0.000 1.229 86 Y CB 0.121 38.514 38.460 -0.113 0.000 1.026 86 Y HN 0.289 nan 8.280 nan 0.000 0.554 87 E N 0.104 120.379 120.200 0.124 0.000 2.299 87 E HA -0.031 3.531 4.350 -1.314 0.000 0.193 87 E C 0.304 176.964 176.600 0.099 0.000 0.998 87 E CA 0.745 57.201 56.400 0.093 0.000 0.851 87 E CB 0.358 30.105 29.700 0.078 0.000 0.795 87 E HN 0.059 nan 8.360 nan 0.000 0.492 88 K N -0.177 120.304 120.400 0.136 0.000 3.200 88 K HA 0.110 3.641 4.320 -1.314 0.000 0.179 88 K C -2.406 174.265 176.600 0.118 0.000 1.153 88 K CA -0.819 55.552 56.287 0.141 0.000 0.836 88 K CB 1.417 34.060 32.500 0.238 0.000 1.051 88 K HN -0.072 nan 8.250 nan 0.000 0.594 89 P HA -0.190 nan 4.420 nan 0.000 0.223 89 P C 0.981 178.282 177.300 0.002 0.000 1.151 89 P CA 0.969 64.075 63.100 0.010 0.000 0.787 89 P CB 0.281 31.948 31.700 -0.054 0.000 0.788 90 E N 0.678 120.868 120.200 -0.018 0.000 2.333 90 E HA -0.198 3.363 4.350 -1.314 0.000 0.198 90 E C 1.906 178.448 176.600 -0.098 0.000 1.007 90 E CA 0.940 57.315 56.400 -0.041 0.000 0.845 90 E CB -0.272 29.403 29.700 -0.041 0.000 0.766 90 E HN 0.104 nan 8.360 nan 0.000 0.507 91 R N -0.158 120.251 120.500 -0.153 0.000 2.142 91 R HA 0.080 3.631 4.340 -1.314 0.000 0.204 91 R C 0.922 176.910 176.300 -0.521 0.000 1.059 91 R CA 1.056 56.908 56.100 -0.413 0.000 1.055 91 R CB -0.487 29.478 30.300 -0.558 0.000 0.976 91 R HN 0.230 nan 8.270 nan 0.000 0.483 92 W N -0.395 120.913 121.300 0.013 0.000 3.008 92 W HA 0.416 4.258 4.660 -1.363 0.000 0.355 92 W C 1.781 178.317 176.519 0.029 0.000 1.095 92 W CA -0.269 57.089 57.345 0.022 0.000 1.738 92 W CB 0.442 29.898 29.460 -0.005 0.000 1.091 92 W HN -0.048 nan 8.180 nan 0.000 0.574 93 S N 0.975 116.778 115.700 0.172 0.000 2.359 93 S HA -0.257 3.424 4.470 -1.314 0.000 0.224 93 S C 1.610 176.289 174.600 0.132 0.000 1.035 93 S CA 1.819 60.084 58.200 0.109 0.000 1.018 93 S CB -0.532 62.705 63.200 0.061 0.000 0.876 93 S HN 0.377 nan 8.310 nan 0.000 0.448 94 F N 2.169 122.135 119.950 0.026 0.000 2.102 94 F HA -0.142 3.597 4.527 -1.314 0.000 0.298 94 F C 2.413 178.214 175.800 0.002 0.000 1.105 94 F CA 1.804 59.804 58.000 0.001 0.000 1.239 94 F CB -0.979 38.023 39.000 0.004 0.000 0.991 94 F HN 0.108 nan 8.300 nan 0.000 0.474 95 T N 0.899 115.544 114.554 0.151 0.000 2.684 95 T HA -0.257 3.305 4.350 -1.314 0.000 0.267 95 T C 1.685 176.345 174.700 -0.068 0.000 1.036 95 T CA 1.840 63.980 62.100 0.067 0.000 1.148 95 T CB -0.851 68.245 68.868 0.379 0.000 0.863 95 T HN 0.426 nan 8.240 nan 0.000 0.436 96 F N 1.704 121.587 119.950 -0.111 0.000 2.102 96 F HA -0.143 4.000 4.527 -0.640 0.000 0.298 96 F C 2.609 178.197 175.800 -0.352 0.000 1.105 96 F CA 1.383 59.246 58.000 -0.228 0.000 1.239 96 F CB -0.281 38.561 39.000 -0.263 0.000 0.991 96 F HN -0.010 nan 8.300 nan 0.000 0.474 97 Q N 0.256 119.915 119.800 -0.236 0.000 2.084 97 Q HA -0.143 3.408 4.340 -1.314 0.000 0.202 97 Q C 2.387 178.124 176.000 -0.439 0.000 0.978 97 Q CA 2.568 58.158 55.803 -0.355 0.000 0.844 97 Q CB -0.808 27.668 28.738 -0.438 0.000 0.898 97 Q HN 0.609 nan 8.270 nan 0.000 0.426 98 T N -2.433 111.766 114.554 -0.592 0.000 2.812 98 T HA -0.150 3.412 4.350 -1.314 0.000 0.264 98 T C 1.758 176.102 174.700 -0.594 0.000 1.042 98 T CA 1.150 62.770 62.100 -0.800 0.000 1.140 98 T CB -0.837 67.352 68.868 -1.132 0.000 0.870 98 T HN 0.274 nan 8.240 nan 0.000 0.445 99 Y N 2.732 122.685 120.300 -0.577 0.000 2.128 99 Y HA 0.070 3.819 4.550 -1.334 0.000 0.284 99 Y C 2.847 178.478 175.900 -0.448 0.000 1.154 99 Y CA 0.877 58.711 58.100 -0.442 0.000 1.149 99 Y CB -1.101 37.106 38.460 -0.420 0.000 0.976 99 Y HN 0.316 nan 8.280 nan 0.000 0.505 100 A N -0.922 121.363 122.820 -0.892 0.000 1.883 100 A HA -0.287 3.245 4.320 -1.314 0.000 0.217 100 A C 2.561 179.973 177.584 -0.287 0.000 1.186 100 A CA 1.864 53.344 52.037 -0.928 0.000 0.624 100 A CB -1.774 16.372 19.000 -1.423 0.000 0.822 100 A HN 0.683 nan 8.150 nan 0.000 0.444 101 C N -1.045 118.146 119.300 -0.182 0.000 2.432 101 C HA -0.059 3.613 4.460 -1.314 0.000 0.277 101 C C 2.553 177.620 174.990 0.127 0.000 1.249 101 C CA 1.218 60.287 59.018 0.085 0.000 1.725 101 C CB -1.503 26.447 27.740 0.349 0.000 2.028 101 C HN 0.649 nan 8.230 nan 0.000 0.477 102 L N 2.059 123.379 121.223 0.161 0.000 2.013 102 L HA -0.132 3.420 4.340 -1.314 0.000 0.212 102 L C 2.785 179.619 176.870 -0.059 0.000 1.073 102 L CA 3.147 58.085 54.840 0.163 0.000 0.753 102 L CB -0.868 41.296 42.059 0.175 0.000 0.890 102 L HN 0.566 nan 8.230 nan 0.000 0.432 103 S N -1.106 114.482 115.700 -0.188 0.000 2.402 103 S HA -0.189 3.493 4.470 -1.314 0.000 0.229 103 S C 2.169 176.705 174.600 -0.107 0.000 1.021 103 S CA 0.844 58.928 58.200 -0.193 0.000 0.974 103 S CB -0.619 62.403 63.200 -0.296 0.000 0.800 103 S HN 0.526 nan 8.310 nan 0.000 0.484 104 R N 0.748 121.220 120.500 -0.046 0.000 2.080 104 R HA 0.043 3.595 4.340 -1.314 0.000 0.236 104 R C 2.363 178.569 176.300 -0.158 0.000 1.137 104 R CA 1.959 58.022 56.100 -0.062 0.000 0.943 104 R CB -0.648 29.655 30.300 0.004 0.000 0.846 104 R HN 0.492 nan 8.270 nan 0.000 0.431 105 I N 0.154 120.627 120.570 -0.163 0.000 2.208 105 I HA -0.307 3.074 4.170 -1.314 0.000 0.245 105 I C 2.542 178.507 176.117 -0.255 0.000 1.097 105 I CA 1.401 62.557 61.300 -0.239 0.000 1.363 105 I CB -0.287 37.551 38.000 -0.269 0.000 1.051 105 I HN 0.155 nan 8.210 nan 0.000 0.413 106 R N 0.692 121.064 120.500 -0.215 0.000 2.083 106 R HA -0.166 3.386 4.340 -1.314 0.000 0.237 106 R C 2.502 178.712 176.300 -0.149 0.000 1.137 106 R CA 1.667 57.655 56.100 -0.186 0.000 0.951 106 R CB -0.525 29.692 30.300 -0.139 0.000 0.851 106 R HN 0.398 nan 8.270 nan 0.000 0.434 107 A N 0.900 123.635 122.820 -0.142 0.000 1.877 107 A HA -0.237 3.295 4.320 -1.314 0.000 0.216 107 A C 2.059 179.570 177.584 -0.123 0.000 1.186 107 A CA 1.394 53.361 52.037 -0.116 0.000 0.620 107 A CB -0.447 18.484 19.000 -0.114 0.000 0.822 107 A HN 0.354 nan 8.150 nan 0.000 0.443 108 Q N -0.556 119.110 119.800 -0.224 0.000 2.079 108 Q HA -0.032 3.519 4.340 -1.314 0.000 0.200 108 Q C 2.120 178.040 176.000 -0.132 0.000 0.974 108 Q CA 1.271 56.884 55.803 -0.317 0.000 0.840 108 Q CB -0.288 27.983 28.738 -0.780 0.000 0.898 108 Q HN 0.663 nan 8.270 nan 0.000 0.430 109 L N 0.119 121.255 121.223 -0.144 0.000 2.083 109 L HA -0.201 3.351 4.340 -1.314 0.000 0.209 109 L C 2.471 179.318 176.870 -0.038 0.000 1.083 109 L CA 0.982 55.773 54.840 -0.081 0.000 0.752 109 L CB -0.566 41.411 42.059 -0.137 0.000 0.899 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N -0.938 121.853 122.820 -0.049 0.000 1.930 110 A HA -0.169 3.363 4.320 -1.314 0.000 0.217 110 A C 2.494 180.083 177.584 0.009 0.000 1.175 110 A CA 1.993 54.017 52.037 -0.023 0.000 0.627 110 A CB -0.466 18.514 19.000 -0.033 0.000 0.815 110 A HN 0.362 nan 8.150 nan 0.000 0.443 111 S N -0.264 115.454 115.700 0.029 0.000 2.371 111 S HA -0.008 3.674 4.470 -1.314 0.000 0.224 111 S C 1.811 176.459 174.600 0.080 0.000 1.029 111 S CA 0.959 59.200 58.200 0.067 0.000 0.978 111 S CB -0.412 62.856 63.200 0.113 0.000 0.833 111 S HN 0.500 nan 8.310 nan 0.000 0.466 112 L N 1.962 123.243 121.223 0.096 0.000 2.051 112 L HA -0.213 3.339 4.340 -1.314 0.000 0.214 112 L C 1.821 178.722 176.870 0.051 0.000 1.076 112 L CA 1.205 56.099 54.840 0.090 0.000 0.758 112 L CB -0.549 41.569 42.059 0.097 0.000 0.890 112 L HN 0.391 nan 8.230 nan 0.000 0.433 113 N N -0.888 117.834 118.700 0.036 0.000 2.405 113 N HA -0.019 3.933 4.740 -1.314 0.000 0.175 113 N C 1.644 177.168 175.510 0.023 0.000 1.051 113 N CA 1.141 54.206 53.050 0.025 0.000 0.899 113 N CB 0.173 38.670 38.487 0.017 0.000 1.000 113 N HN 0.307 nan 8.380 nan 0.000 0.451 114 G N 0.279 109.095 108.800 0.026 0.000 2.833 114 G HA2 0.051 3.223 3.960 -1.314 0.000 0.210 114 G HA3 0.051 3.223 3.960 -1.314 0.000 0.210 114 G C 0.653 175.570 174.900 0.028 0.000 1.139 114 G CA 0.097 45.211 45.100 0.023 0.000 0.771 114 G HN -0.000 nan 8.290 nan 0.000 0.535 115 K N 0.023 120.445 120.400 0.036 0.000 2.295 115 K HA 0.521 4.053 4.320 -1.314 0.000 0.239 115 K C -0.081 176.540 176.600 0.035 0.000 0.991 115 K CA -1.053 55.258 56.287 0.040 0.000 0.845 115 K CB 2.139 34.672 32.500 0.056 0.000 1.197 115 K HN -0.125 nan 8.250 nan 0.000 0.441 116 L N 0.667 121.913 121.223 0.037 0.000 4.140 116 L HA -0.224 3.327 4.340 -1.314 0.000 0.406 116 L C 1.053 177.937 176.870 0.023 0.000 1.175 116 L CA 1.042 55.902 54.840 0.033 0.000 0.939 116 L CB -1.814 40.263 42.059 0.030 0.000 2.105 116 L HN 0.821 nan 8.230 nan 0.000 0.803 117 K N -0.635 119.777 120.400 0.020 0.000 2.217 117 K HA -0.047 3.485 4.320 -1.314 0.000 0.202 117 K C 1.157 177.764 176.600 0.011 0.000 1.051 117 K CA 1.326 57.621 56.287 0.014 0.000 0.952 117 K CB 0.336 32.843 32.500 0.013 0.000 0.736 117 K HN 0.280 nan 8.250 nan 0.000 0.453 118 D N 0.675 121.082 120.400 0.013 0.000 2.342 118 D HA 0.102 3.953 4.640 -1.314 0.000 0.221 118 D C -0.551 175.754 176.300 0.008 0.000 1.101 118 D CA -0.188 53.817 54.000 0.009 0.000 0.837 118 D CB 0.246 41.051 40.800 0.007 0.000 0.938 118 D HN 0.139 nan 8.370 nan 0.000 0.508 119 A N 0.325 123.153 122.820 0.013 0.000 2.303 119 A HA 0.437 3.969 4.320 -1.314 0.000 0.317 119 A C 1.177 178.768 177.584 0.012 0.000 1.149 119 A CA -0.452 51.595 52.037 0.016 0.000 0.822 119 A CB 0.869 19.890 19.000 0.035 0.000 1.131 119 A HN 0.290 nan 8.150 nan 0.000 0.493 120 E N 1.101 121.306 120.200 0.009 0.000 2.102 120 E HA 0.129 3.691 4.350 -1.314 0.000 0.190 120 E C 0.735 177.344 176.600 0.014 0.000 0.971 120 E CA 1.060 57.464 56.400 0.006 0.000 0.821 120 E CB -0.060 29.639 29.700 -0.002 0.000 0.777 120 E HN 0.514 nan 8.360 nan 0.000 0.460 121 K N 2.613 123.032 120.400 0.032 0.000 2.682 121 K HA 0.340 3.871 4.320 -1.314 0.000 0.189 121 K C -2.728 173.926 176.600 0.090 0.000 1.062 121 K CA -1.836 54.482 56.287 0.052 0.000 0.997 121 K CB 0.318 32.862 32.500 0.073 0.000 1.405 121 K HN 0.212 nan 8.250 nan 0.000 0.588 122 P HA 0.407 nan 4.420 nan 0.000 0.276 122 P C -0.539 176.741 177.300 -0.032 0.000 1.230 122 P CA -0.232 62.898 63.100 0.050 0.000 0.776 122 P CB 1.508 33.217 31.700 0.014 0.000 0.888 123 V N 4.266 124.136 119.914 -0.074 0.000 2.686 123 V HA 0.292 3.624 4.120 -1.314 0.000 0.306 123 V C -0.380 175.427 176.094 -0.479 0.000 1.065 123 V CA -0.687 61.367 62.300 -0.410 0.000 0.894 123 V CB 2.079 33.428 31.823 -0.791 0.000 1.004 123 V HN 0.398 nan 8.190 nan 0.000 0.424 124 L N 5.276 126.162 121.223 -0.562 0.000 2.319 124 L HA 0.671 4.223 4.340 -1.314 0.000 0.281 124 L C -1.122 175.339 176.870 -0.681 0.000 1.005 124 L CA 0.026 54.612 54.840 -0.424 0.000 0.828 124 L CB 1.038 42.944 42.059 -0.254 0.000 1.227 124 L HN 0.480 nan 8.230 nan 0.000 0.415 125 F N 5.541 125.358 119.950 -0.220 0.000 2.391 125 F HA 0.411 4.149 4.527 -1.316 0.000 0.359 125 F C -0.084 175.748 175.800 0.053 0.000 1.122 125 F CA -0.139 57.766 58.000 -0.158 0.000 1.120 125 F CB 0.596 39.545 39.000 -0.085 0.000 1.142 125 F HN 0.287 nan 8.300 nan 0.000 0.483 126 F N 2.115 122.207 119.950 0.237 0.000 2.410 126 F HA 0.196 3.936 4.527 -1.312 0.000 0.349 126 F C 0.652 176.580 175.800 0.214 0.000 1.117 126 F CA -0.985 57.125 58.000 0.184 0.000 1.104 126 F CB 0.989 40.088 39.000 0.164 0.000 1.122 126 F HN 0.439 nan 8.300 nan 0.000 0.483 127 E N 6.121 126.546 120.200 0.374 0.000 2.166 127 E HA 0.163 3.724 4.350 -1.314 0.000 0.279 127 E C -0.054 176.728 176.600 0.304 0.000 1.095 127 E CA -0.105 56.472 56.400 0.294 0.000 0.888 127 E CB 0.368 30.191 29.700 0.204 0.000 1.041 127 E HN 0.631 nan 8.360 nan 0.000 0.414 128 R N 1.127 121.841 120.500 0.357 0.000 3.724 128 R HA -0.209 3.343 4.340 -1.314 0.000 0.538 128 R C -0.712 175.811 176.300 0.371 0.000 0.241 128 R CA 1.105 57.441 56.100 0.393 0.000 1.673 128 R CB -1.345 29.183 30.300 0.380 0.000 1.001 128 R HN 0.794 nan 8.270 nan 0.000 0.567 129 S N -2.062 113.856 115.700 0.364 0.000 2.643 129 S HA 0.418 4.100 4.470 -1.314 0.000 0.270 129 S C 0.612 175.323 174.600 0.186 0.000 1.166 129 S CA -0.472 57.901 58.200 0.289 0.000 0.815 129 S CB 1.570 65.071 63.200 0.502 0.000 1.139 129 S HN 0.958 nan 8.310 nan 0.000 0.472 130 V N -1.029 118.870 119.914 -0.025 0.000 3.078 130 V HA 0.042 3.373 4.120 -1.314 0.000 0.265 130 V C 1.571 177.701 176.094 0.060 0.000 1.122 130 V CA 1.147 63.428 62.300 -0.032 0.000 1.141 130 V CB -1.903 29.771 31.823 -0.248 0.000 0.735 130 V HN 0.813 nan 8.190 nan 0.000 0.498 131 Y N 2.427 122.913 120.300 0.310 0.000 2.206 131 Y HA -0.077 3.685 4.550 -1.313 0.000 0.292 131 Y C 3.060 178.969 175.900 0.015 0.000 1.123 131 Y CA 1.462 59.691 58.100 0.216 0.000 1.142 131 Y CB -0.439 38.154 38.460 0.221 0.000 1.006 131 Y HN 0.395 nan 8.280 nan 0.000 0.518 132 S N -0.502 115.364 115.700 0.276 0.000 2.383 132 S HA -0.212 3.469 4.470 -1.314 0.000 0.227 132 S C 1.758 176.554 174.600 0.328 0.000 1.026 132 S CA 1.129 59.478 58.200 0.249 0.000 0.981 132 S CB -0.498 63.026 63.200 0.540 0.000 0.818 132 S HN 0.414 nan 8.310 nan 0.000 0.472 133 D N 2.093 122.684 120.400 0.318 0.000 2.154 133 D HA -0.226 3.625 4.640 -1.314 0.000 0.190 133 D C 2.137 178.570 176.300 0.223 0.000 1.003 133 D CA 1.804 55.971 54.000 0.279 0.000 0.849 133 D CB -0.163 40.796 40.800 0.266 0.000 0.942 133 D HN 0.545 nan 8.370 nan 0.000 0.446 134 R N -1.307 119.242 120.500 0.081 0.000 2.048 134 R HA -0.071 3.480 4.340 -1.314 0.000 0.224 134 R C 2.510 178.650 176.300 -0.267 0.000 1.163 134 R CA 0.999 57.000 56.100 -0.165 0.000 0.956 134 R CB -0.609 29.124 30.300 -0.945 0.000 0.849 134 R HN 0.187 nan 8.270 nan 0.000 0.435 135 Y N -0.075 120.191 120.300 -0.056 0.000 2.561 135 Y HA 0.051 3.816 4.550 -1.308 0.000 0.291 135 Y C 1.581 177.361 175.900 -0.200 0.000 1.141 135 Y CA -0.066 57.933 58.100 -0.168 0.000 1.303 135 Y CB 0.367 38.575 38.460 -0.420 0.000 1.015 135 Y HN 0.136 nan 8.280 nan 0.000 0.547 136 I N -2.340 118.181 120.570 -0.082 0.000 3.341 136 I HA -0.038 3.343 4.170 -1.314 0.000 0.243 136 I C 1.647 177.661 176.117 -0.171 0.000 1.094 136 I CA 0.656 61.836 61.300 -0.200 0.000 1.507 136 I CB -1.321 36.456 38.000 -0.372 0.000 1.441 136 I HN 0.046 nan 8.210 nan 0.000 0.465 137 F N 1.752 121.697 119.950 -0.008 0.000 2.094 137 F HA 0.023 3.753 4.527 -1.329 0.000 0.291 137 F C 2.721 178.498 175.800 -0.039 0.000 1.109 137 F CA 1.643 59.649 58.000 0.009 0.000 1.221 137 F CB -0.813 38.226 39.000 0.065 0.000 1.014 137 F HN 0.001 nan 8.300 nan 0.000 0.473 138 A N -0.709 122.179 122.820 0.113 0.000 1.883 138 A HA -0.247 3.285 4.320 -1.314 0.000 0.217 138 A C 2.320 179.825 177.584 -0.132 0.000 1.186 138 A CA 2.166 54.180 52.037 -0.039 0.000 0.624 138 A CB -1.421 17.449 19.000 -0.216 0.000 0.822 138 A HN 0.355 nan 8.150 nan 0.000 0.444 139 S N 0.090 115.717 115.700 -0.121 0.000 2.372 139 S HA -0.279 3.403 4.470 -1.314 0.000 0.227 139 S C 2.105 176.544 174.600 -0.268 0.000 1.044 139 S CA 1.945 59.934 58.200 -0.350 0.000 1.050 139 S CB -0.703 62.465 63.200 -0.054 0.000 0.901 139 S HN 0.748 nan 8.310 nan 0.000 0.447 140 N N 0.312 118.932 118.700 -0.134 0.000 2.166 140 N HA -0.082 3.869 4.740 -1.314 0.000 0.186 140 N C 1.937 177.416 175.510 -0.052 0.000 1.019 140 N CA 1.435 54.429 53.050 -0.093 0.000 0.856 140 N CB -0.235 38.190 38.487 -0.105 0.000 0.993 140 N HN 0.459 nan 8.380 nan 0.000 0.426 141 L N -0.038 121.175 121.223 -0.018 0.000 2.056 141 L HA -0.176 3.376 4.340 -1.314 0.000 0.207 141 L C 2.528 179.367 176.870 -0.051 0.000 1.078 141 L CA 1.161 56.008 54.840 0.012 0.000 0.749 141 L CB -0.804 41.281 42.059 0.044 0.000 0.901 141 L HN 0.226 nan 8.230 nan 0.000 0.433 142 Y N 1.268 121.379 120.300 -0.316 0.000 2.097 142 Y HA -0.294 3.463 4.550 -1.323 0.000 0.282 142 Y C 2.434 178.147 175.900 -0.312 0.000 1.152 142 Y CA 1.795 59.643 58.100 -0.420 0.000 1.136 142 Y CB -0.344 37.485 38.460 -1.051 0.000 0.975 142 Y HN 0.187 nan 8.280 nan 0.000 0.498 143 E N -0.571 119.356 120.200 -0.455 0.000 2.160 143 E HA -0.165 3.397 4.350 -1.314 0.000 0.195 143 E C 1.824 178.252 176.600 -0.287 0.000 0.991 143 E CA 1.436 57.584 56.400 -0.421 0.000 0.810 143 E CB -0.188 29.378 29.700 -0.223 0.000 0.742 143 E HN 0.359 nan 8.360 nan 0.000 0.466 144 S N 0.154 115.748 115.700 -0.178 0.000 2.634 144 S HA 0.024 3.705 4.470 -1.314 0.000 0.221 144 S C -0.115 174.425 174.600 -0.099 0.000 0.952 144 S CA 0.008 58.150 58.200 -0.096 0.000 0.930 144 S CB 0.063 63.262 63.200 -0.002 0.000 0.780 144 S HN 0.250 nan 8.310 nan 0.000 0.498 145 E N 0.097 120.202 120.200 -0.157 0.000 2.722 145 E HA -0.190 3.371 4.350 -1.314 0.000 0.265 145 E C 0.496 177.068 176.600 -0.047 0.000 1.081 145 E CA 0.609 56.942 56.400 -0.112 0.000 0.781 145 E CB -1.940 27.700 29.700 -0.101 0.000 1.372 145 E HN 0.407 nan 8.360 nan 0.000 0.423 146 S N -0.766 114.918 115.700 -0.028 0.000 2.478 146 S HA 0.102 3.784 4.470 -1.314 0.000 0.222 146 S C 0.817 175.439 174.600 0.037 0.000 1.008 146 S CA 0.543 58.743 58.200 0.000 0.000 0.928 146 S CB 0.249 63.452 63.200 0.004 0.000 0.781 146 S HN 0.215 nan 8.310 nan 0.000 0.518 147 M N 2.653 122.300 119.600 0.078 0.000 2.456 147 M HA 0.349 4.040 4.480 -1.314 0.000 0.324 147 M C -0.545 175.866 176.300 0.185 0.000 1.124 147 M CA -0.842 54.549 55.300 0.152 0.000 0.959 147 M CB 1.696 34.445 32.600 0.249 0.000 1.692 147 M HN 0.115 nan 8.290 nan 0.000 0.444 148 N N 1.214 120.002 118.700 0.147 0.000 2.364 148 N HA 0.122 4.074 4.740 -1.314 0.000 0.264 148 N C 0.428 176.107 175.510 0.281 0.000 1.263 148 N CA -0.277 52.872 53.050 0.165 0.000 0.959 148 N CB 0.490 39.016 38.487 0.065 0.000 1.204 148 N HN 0.502 nan 8.380 nan 0.000 0.550 149 E N -0.385 119.985 120.200 0.284 0.000 2.097 149 E HA -0.162 3.399 4.350 -1.314 0.000 0.196 149 E C 1.379 178.076 176.600 0.162 0.000 1.000 149 E CA 1.828 58.401 56.400 0.288 0.000 0.804 149 E CB -0.615 29.216 29.700 0.217 0.000 0.740 149 E HN 0.742 nan 8.360 nan 0.000 0.454 150 T N 0.965 115.569 114.554 0.084 0.000 2.674 150 T HA -0.139 3.422 4.350 -1.314 0.000 0.265 150 T C 1.787 176.473 174.700 -0.025 0.000 1.039 150 T CA 1.405 63.509 62.100 0.006 0.000 1.150 150 T CB -0.210 68.634 68.868 -0.040 0.000 0.864 150 T HN 0.253 nan 8.240 nan 0.000 0.427 151 E N 0.113 120.289 120.200 -0.040 0.000 2.070 151 E HA -0.170 3.392 4.350 -1.314 0.000 0.197 151 E C 1.943 178.707 176.600 0.272 0.000 1.004 151 E CA 1.157 57.509 56.400 -0.080 0.000 0.805 151 E CB -0.186 29.499 29.700 -0.023 0.000 0.744 151 E HN 0.626 nan 8.360 nan 0.000 0.451 152 W N 1.331 122.661 121.300 0.050 0.000 2.358 152 W HA -0.197 3.670 4.660 -1.321 0.000 0.303 152 W C 1.820 178.353 176.519 0.023 0.000 1.208 152 W CA 1.594 58.934 57.345 -0.010 0.000 1.274 152 W CB -0.130 29.086 29.460 -0.405 0.000 1.138 152 W HN 0.052 nan 8.180 nan 0.000 0.515 153 T N 1.876 116.362 114.554 -0.113 0.000 2.684 153 T HA -0.239 3.323 4.350 -1.314 0.000 0.267 153 T C 1.775 176.420 174.700 -0.092 0.000 1.036 153 T CA 2.128 64.113 62.100 -0.192 0.000 1.148 153 T CB -0.512 68.306 68.868 -0.084 0.000 0.863 153 T HN 0.145 nan 8.240 nan 0.000 0.436 154 I N -0.157 120.433 120.570 0.034 0.000 2.179 154 I HA -0.178 3.204 4.170 -1.314 0.000 0.242 154 I C 2.260 178.537 176.117 0.268 0.000 1.088 154 I CA 1.417 62.797 61.300 0.133 0.000 1.357 154 I CB -0.378 37.685 38.000 0.105 0.000 1.051 154 I HN 0.220 nan 8.210 nan 0.000 0.409 155 Y N 1.820 122.276 120.300 0.260 0.000 2.097 155 Y HA -0.354 3.425 4.550 -1.284 0.000 0.282 155 Y C 2.636 178.573 175.900 0.062 0.000 1.152 155 Y CA 1.879 60.084 58.100 0.174 0.000 1.136 155 Y CB -0.485 38.066 38.460 0.153 0.000 0.975 155 Y HN 0.183 nan 8.280 nan 0.000 0.498 156 Q N -0.287 119.312 119.800 -0.336 0.000 2.096 156 Q HA -0.232 3.320 4.340 -1.314 0.000 0.204 156 Q C 1.880 177.754 176.000 -0.210 0.000 0.982 156 Q CA 1.808 57.330 55.803 -0.468 0.000 0.850 156 Q CB -0.280 28.079 28.738 -0.632 0.000 0.901 156 Q HN 0.496 nan 8.270 nan 0.000 0.422 157 D N -0.324 120.013 120.400 -0.105 0.000 2.092 157 D HA -0.184 3.668 4.640 -1.314 0.000 0.193 157 D C 1.229 177.566 176.300 0.062 0.000 0.994 157 D CA 0.945 54.939 54.000 -0.010 0.000 0.828 157 D CB -0.290 40.518 40.800 0.012 0.000 0.963 157 D HN 0.324 nan 8.370 nan 0.000 0.450 158 W N 0.794 122.041 121.300 -0.089 0.000 2.335 158 W HA -0.216 3.666 4.660 -1.297 0.000 0.311 158 W C 2.515 178.987 176.519 -0.079 0.000 1.213 158 W CA 1.834 59.148 57.345 -0.052 0.000 1.274 158 W CB -0.421 29.006 29.460 -0.054 0.000 1.148 158 W HN 0.145 nan 8.180 nan 0.000 0.498 159 H N 0.058 119.058 119.070 -0.116 0.000 2.353 159 H HA -0.149 3.617 4.556 -1.317 0.000 0.300 159 H C 1.568 176.752 175.328 -0.241 0.000 1.090 159 H CA 2.161 58.041 56.048 -0.279 0.000 1.327 159 H CB -0.394 29.048 29.762 -0.533 0.000 1.383 159 H HN 0.085 nan 8.280 nan 0.000 0.508 160 D N -0.161 120.225 120.400 -0.024 0.000 2.117 160 D HA -0.161 3.691 4.640 -1.314 0.000 0.197 160 D C 2.057 178.305 176.300 -0.086 0.000 0.987 160 D CA 0.783 54.773 54.000 -0.017 0.000 0.829 160 D CB -0.745 40.062 40.800 0.012 0.000 0.961 160 D HN 0.445 nan 8.370 nan 0.000 0.460 161 W N 0.990 122.134 121.300 -0.261 0.000 2.379 161 W HA -0.127 3.743 4.660 -1.318 0.000 0.307 161 W C 2.189 178.493 176.519 -0.359 0.000 1.200 161 W CA 1.123 58.296 57.345 -0.286 0.000 1.297 161 W CB -0.132 29.160 29.460 -0.280 0.000 1.140 161 W HN -0.166 nan 8.180 nan 0.000 0.507 162 M N 0.112 119.491 119.600 -0.369 0.000 2.117 162 M HA -0.199 3.493 4.480 -1.314 0.000 0.262 162 M C 1.798 177.885 176.300 -0.354 0.000 1.065 162 M CA 1.614 56.670 55.300 -0.405 0.000 1.114 162 M CB -1.945 30.256 32.600 -0.666 0.000 1.361 162 M HN 0.105 nan 8.290 nan 0.000 0.408 163 N N 1.021 119.477 118.700 -0.406 0.000 2.142 163 N HA -0.154 3.798 4.740 -1.314 0.000 0.186 163 N C 1.379 176.729 175.510 -0.266 0.000 1.023 163 N CA 1.348 54.215 53.050 -0.305 0.000 0.852 163 N CB -0.368 37.971 38.487 -0.246 0.000 0.998 163 N HN 0.320 nan 8.380 nan 0.000 0.424 164 N N -0.029 118.468 118.700 -0.337 0.000 2.120 164 N HA -0.109 3.843 4.740 -1.314 0.000 0.188 164 N C 1.442 176.635 175.510 -0.528 0.000 1.024 164 N CA 1.237 54.064 53.050 -0.372 0.000 0.852 164 N CB -0.045 38.216 38.487 -0.377 0.000 1.003 164 N HN 0.210 nan 8.380 nan 0.000 0.424 165 Q N -1.220 118.080 119.800 -0.833 0.000 2.137 165 Q HA 0.056 3.608 4.340 -1.314 0.000 0.198 165 Q C 0.535 175.877 176.000 -1.097 0.000 0.960 165 Q CA 1.029 56.123 55.803 -1.182 0.000 0.847 165 Q CB 0.101 27.710 28.738 -1.881 0.000 0.915 165 Q HN 0.542 nan 8.270 nan 0.000 0.448 166 F N -1.977 117.773 119.950 -0.334 0.000 2.825 166 F HA 0.340 4.079 4.527 -1.313 0.000 0.322 166 F C 1.600 177.290 175.800 -0.183 0.000 1.127 166 F CA -0.159 57.699 58.000 -0.236 0.000 1.164 166 F CB 0.583 39.437 39.000 -0.244 0.000 1.101 166 F HN -0.009 nan 8.300 nan 0.000 0.529 167 G N -0.120 108.640 108.800 -0.067 0.000 2.426 167 G HA2 -0.060 3.111 3.960 -1.314 0.000 0.214 167 G HA3 -0.060 3.111 3.960 -1.314 0.000 0.214 167 G C 1.599 176.515 174.900 0.027 0.000 1.156 167 G CA 1.122 46.205 45.100 -0.029 0.000 0.802 167 G HN 0.348 nan 8.290 nan 0.000 0.534 168 Q N 0.743 120.539 119.800 -0.006 0.000 2.364 168 Q HA 0.033 3.584 4.340 -1.314 0.000 0.207 168 Q C 2.565 178.588 176.000 0.038 0.000 0.970 168 Q CA 1.931 57.742 55.803 0.014 0.000 0.888 168 Q CB -0.748 27.976 28.738 -0.023 0.000 0.951 168 Q HN 0.546 nan 8.270 nan 0.000 0.469 169 S N 0.222 115.949 115.700 0.045 0.000 2.414 169 S HA 0.126 3.807 4.470 -1.314 0.000 0.227 169 S C 1.690 176.357 174.600 0.112 0.000 1.022 169 S CA 0.943 59.183 58.200 0.067 0.000 0.958 169 S CB 0.120 63.362 63.200 0.070 0.000 0.797 169 S HN 0.604 nan 8.310 nan 0.000 0.493 170 L N 1.090 122.388 121.223 0.124 0.000 2.640 170 L HA 0.260 3.811 4.340 -1.314 0.000 0.230 170 L C 0.269 177.316 176.870 0.295 0.000 1.123 170 L CA -0.035 54.930 54.840 0.208 0.000 0.900 170 L CB -0.079 42.019 42.059 0.065 0.000 1.146 170 L HN 0.185 nan 8.230 nan 0.000 0.484 171 E N 1.833 122.164 120.200 0.218 0.000 2.502 171 E HA 0.083 3.645 4.350 -1.314 0.000 0.261 171 E C -0.405 176.325 176.600 0.216 0.000 0.974 171 E CA 0.170 56.713 56.400 0.238 0.000 0.936 171 E CB 0.878 30.670 29.700 0.153 0.000 0.926 171 E HN 0.251 nan 8.360 nan 0.000 0.459 172 L N 2.913 124.279 121.223 0.238 0.000 2.375 172 L HA 0.109 3.661 4.340 -1.314 0.000 0.271 172 L C 1.116 178.021 176.870 0.059 0.000 1.107 172 L CA -0.272 54.664 54.840 0.161 0.000 0.806 172 L CB 0.603 42.797 42.059 0.226 0.000 1.146 172 L HN 0.538 nan 8.230 nan 0.000 0.447 173 D N 1.069 121.465 120.400 -0.008 0.000 2.388 173 D HA 0.188 4.039 4.640 -1.314 0.000 0.208 173 D C 0.598 176.881 176.300 -0.029 0.000 1.035 173 D CA 0.467 54.438 54.000 -0.049 0.000 0.875 173 D CB 1.386 42.114 40.800 -0.120 0.000 0.984 173 D HN 0.709 nan 8.370 nan 0.000 0.508 174 G N 0.245 109.062 108.800 0.027 0.000 2.601 174 G HA2 0.542 3.714 3.960 -1.314 0.000 0.291 174 G HA3 0.542 3.714 3.960 -1.314 0.000 0.291 174 G C -1.725 173.301 174.900 0.209 0.000 1.456 174 G CA -0.670 44.540 45.100 0.184 0.000 0.804 174 G HN -0.026 nan 8.290 nan 0.000 0.499 175 I N 0.575 121.269 120.570 0.205 0.000 2.465 175 I HA 0.441 3.823 4.170 -1.314 0.000 0.291 175 I C -0.473 175.659 176.117 0.025 0.000 1.014 175 I CA -0.754 60.599 61.300 0.089 0.000 1.093 175 I CB 2.253 40.197 38.000 -0.094 0.000 1.267 175 I HN 0.227 nan 8.210 nan 0.000 0.431 176 I N 6.165 126.780 120.570 0.075 0.000 2.321 176 I HA 0.178 3.559 4.170 -1.314 0.000 0.291 176 I C -1.054 175.063 176.117 -0.001 0.000 0.998 176 I CA -0.686 60.592 61.300 -0.037 0.000 1.227 176 I CB 1.023 39.059 38.000 0.059 0.000 1.368 176 I HN 0.446 nan 8.210 nan 0.000 0.466 177 Y N 8.099 128.252 120.300 -0.245 0.000 2.434 177 Y HA 0.444 4.205 4.550 -1.316 0.000 0.341 177 Y C -0.823 174.921 175.900 -0.260 0.000 0.965 177 Y CA -1.416 56.548 58.100 -0.226 0.000 1.205 177 Y CB 0.657 38.961 38.460 -0.260 0.000 1.121 177 Y HN 0.353 nan 8.280 nan 0.000 0.507 178 L N 7.066 128.146 121.223 -0.237 0.000 2.295 178 L HA 0.295 3.847 4.340 -1.314 0.000 0.288 178 L C 0.175 176.717 176.870 -0.546 0.000 1.079 178 L CA -0.062 54.511 54.840 -0.446 0.000 0.830 178 L CB 0.610 42.459 42.059 -0.349 0.000 1.200 178 L HN 0.564 nan 8.230 nan 0.000 0.438 179 Q N 3.196 122.553 119.800 -0.738 0.000 2.303 179 Q HA 0.641 4.192 4.340 -1.314 0.000 0.257 179 Q C -0.967 174.877 176.000 -0.260 0.000 0.941 179 Q CA -0.422 54.979 55.803 -0.670 0.000 0.931 179 Q CB 1.699 29.961 28.738 -0.793 0.000 1.215 179 Q HN 0.758 nan 8.270 nan 0.000 0.437 180 A N 2.621 125.380 122.820 -0.101 0.000 2.475 180 A HA 0.600 4.132 4.320 -1.314 0.000 0.301 180 A C -0.323 177.241 177.584 -0.033 0.000 1.059 180 A CA -0.644 51.365 52.037 -0.046 0.000 0.710 180 A CB 1.463 20.453 19.000 -0.016 0.000 1.288 180 A HN 0.776 nan 8.150 nan 0.000 0.408 181 T N -0.172 114.333 114.554 -0.083 0.000 2.860 181 T HA 0.380 3.941 4.350 -1.314 0.000 0.299 181 T C -1.814 172.774 174.700 -0.187 0.000 1.045 181 T CA -0.859 61.119 62.100 -0.204 0.000 1.071 181 T CB 0.588 69.372 68.868 -0.140 0.000 0.985 181 T HN 0.251 nan 8.240 nan 0.000 0.537 182 P HA -0.184 nan 4.420 nan 0.000 0.216 182 P C 1.677 178.943 177.300 -0.058 0.000 1.153 182 P CA 1.148 64.169 63.100 -0.131 0.000 0.858 182 P CB 0.026 31.649 31.700 -0.129 0.000 0.789 183 E N -0.558 119.619 120.200 -0.038 0.000 2.058 183 E HA -0.190 3.372 4.350 -1.314 0.000 0.194 183 E C 1.568 178.233 176.600 0.108 0.000 0.997 183 E CA 2.088 58.519 56.400 0.051 0.000 0.801 183 E CB -1.027 28.687 29.700 0.024 0.000 0.746 183 E HN 0.135 nan 8.360 nan 0.000 0.450 184 T N 0.666 115.235 114.554 0.025 0.000 2.708 184 T HA -0.133 3.428 4.350 -1.314 0.000 0.266 184 T C 2.114 176.839 174.700 0.042 0.000 1.037 184 T CA 1.468 63.587 62.100 0.031 0.000 1.146 184 T CB -0.497 68.370 68.868 -0.002 0.000 0.865 184 T HN 0.303 nan 8.240 nan 0.000 0.435 185 C N 0.935 120.240 119.300 0.009 0.000 2.429 185 C HA 0.044 3.716 4.460 -1.314 0.000 0.277 185 C C 2.610 177.566 174.990 -0.057 0.000 1.262 185 C CA 0.073 59.092 59.018 0.002 0.000 1.733 185 C CB -1.362 26.386 27.740 0.014 0.000 2.010 185 C HN 0.467 nan 8.230 nan 0.000 0.483 186 L N 0.594 121.752 121.223 -0.107 0.000 2.013 186 L HA -0.194 3.358 4.340 -1.314 0.000 0.212 186 L C 2.351 178.889 176.870 -0.554 0.000 1.073 186 L CA 2.168 56.800 54.840 -0.346 0.000 0.753 186 L CB -0.949 40.899 42.059 -0.352 0.000 0.890 186 L HN 0.404 nan 8.230 nan 0.000 0.432 187 H N -1.053 117.870 119.070 -0.246 0.000 2.428 187 H HA 0.029 3.798 4.556 -1.311 0.000 0.296 187 H C 2.291 177.613 175.328 -0.011 0.000 1.062 187 H CA 1.333 57.330 56.048 -0.084 0.000 1.350 187 H CB 0.007 29.782 29.762 0.023 0.000 1.403 187 H HN 0.292 nan 8.280 nan 0.000 0.533 188 R N 0.064 120.602 120.500 0.064 0.000 2.096 188 R HA -0.074 3.477 4.340 -1.314 0.000 0.235 188 R C 2.076 178.395 176.300 0.032 0.000 1.127 188 R CA 1.289 57.419 56.100 0.049 0.000 0.968 188 R CB -0.265 30.060 30.300 0.041 0.000 0.861 188 R HN 0.318 nan 8.270 nan 0.000 0.440 189 I N 0.080 120.633 120.570 -0.029 0.000 2.194 189 I HA -0.338 3.043 4.170 -1.314 0.000 0.246 189 I C 1.963 178.124 176.117 0.073 0.000 1.093 189 I CA 1.399 62.685 61.300 -0.023 0.000 1.355 189 I CB -0.303 37.621 38.000 -0.126 0.000 1.046 189 I HN 0.136 nan 8.210 nan 0.000 0.413 190 Y N 0.070 120.352 120.300 -0.030 0.000 2.145 190 Y HA -0.231 3.530 4.550 -1.315 0.000 0.286 190 Y C 2.325 178.222 175.900 -0.006 0.000 1.145 190 Y CA 0.957 59.033 58.100 -0.039 0.000 1.148 190 Y CB -1.062 37.351 38.460 -0.078 0.000 0.981 190 Y HN 0.139 nan 8.280 nan 0.000 0.507 191 L N 0.639 121.970 121.223 0.181 0.000 2.012 191 L HA -0.181 3.370 4.340 -1.314 0.000 0.210 191 L C 2.550 179.463 176.870 0.072 0.000 1.073 191 L CA 1.996 56.899 54.840 0.106 0.000 0.748 191 L CB -0.613 41.498 42.059 0.086 0.000 0.891 191 L HN 0.105 nan 8.230 nan 0.000 0.431 192 R N -0.558 119.983 120.500 0.069 0.000 2.115 192 R HA 0.030 3.581 4.340 -1.314 0.000 0.226 192 R C 1.468 177.799 176.300 0.052 0.000 1.100 192 R CA 1.043 57.175 56.100 0.053 0.000 0.980 192 R CB -0.293 30.038 30.300 0.052 0.000 0.875 192 R HN 0.581 nan 8.270 nan 0.000 0.445 193 G N 1.119 109.958 108.800 0.065 0.000 2.148 193 G HA2 -0.324 2.848 3.960 -1.314 0.000 0.254 193 G HA3 -0.324 2.848 3.960 -1.314 0.000 0.254 193 G C -0.367 174.556 174.900 0.038 0.000 0.981 193 G CA 0.322 45.453 45.100 0.053 0.000 0.670 193 G HN 0.368 nan 8.290 nan 0.000 0.528 194 R N 0.434 120.958 120.500 0.040 0.000 2.502 194 R HA 0.072 3.623 4.340 -1.314 0.000 0.292 194 R C 1.633 177.944 176.300 0.018 0.000 0.998 194 R CA 0.385 56.507 56.100 0.036 0.000 1.056 194 R CB 0.152 30.482 30.300 0.050 0.000 0.939 194 R HN 0.435 nan 8.270 nan 0.000 0.411 195 N N 2.653 121.364 118.700 0.020 0.000 2.061 195 N HA -0.240 3.712 4.740 -1.314 0.000 0.193 195 N C 0.611 176.117 175.510 -0.008 0.000 1.030 195 N CA 1.720 54.775 53.050 0.008 0.000 0.856 195 N CB 0.257 38.753 38.487 0.015 0.000 1.023 195 N HN 0.505 nan 8.380 nan 0.000 0.424 196 E N 0.603 120.809 120.200 0.011 0.000 2.171 196 E HA -0.151 3.410 4.350 -1.314 0.000 0.197 196 E C 1.276 177.766 176.600 -0.183 0.000 0.997 196 E CA 1.105 57.514 56.400 0.015 0.000 0.810 196 E CB -0.033 29.753 29.700 0.144 0.000 0.738 196 E HN 0.524 nan 8.360 nan 0.000 0.467 197 E N -0.323 119.749 120.200 -0.214 0.000 2.472 197 E HA -0.012 3.550 4.350 -1.314 0.000 0.196 197 E C 1.399 177.862 176.600 -0.229 0.000 1.033 197 E CA -0.076 56.092 56.400 -0.387 0.000 0.886 197 E CB 0.294 29.869 29.700 -0.207 0.000 0.944 197 E HN 0.117 nan 8.360 nan 0.000 0.492 198 Q N -0.365 119.370 119.800 -0.108 0.000 2.291 198 Q HA -0.044 3.507 4.340 -1.314 0.000 0.205 198 Q C 1.888 177.883 176.000 -0.008 0.000 0.970 198 Q CA 1.055 56.852 55.803 -0.010 0.000 0.876 198 Q CB -0.261 28.477 28.738 0.001 0.000 0.935 198 Q HN 0.297 nan 8.270 nan 0.000 0.455 199 G N -0.358 108.396 108.800 -0.075 0.000 3.088 199 G HA2 0.124 3.295 3.960 -1.314 0.000 0.212 199 G HA3 0.124 3.295 3.960 -1.314 0.000 0.212 199 G C 0.394 175.251 174.900 -0.072 0.000 1.173 199 G CA -0.380 44.690 45.100 -0.051 0.000 0.779 199 G HN 0.201 nan 8.290 nan 0.000 0.540 200 I N 3.097 123.596 120.570 -0.119 0.000 2.494 200 I HA 0.137 3.519 4.170 -1.314 0.000 0.289 200 I C -1.582 174.531 176.117 -0.006 0.000 1.106 200 I CA -1.572 59.665 61.300 -0.105 0.000 1.369 200 I CB 1.235 39.166 38.000 -0.116 0.000 1.410 200 I HN 0.035 nan 8.210 nan 0.000 0.523 201 P HA 0.039 nan 4.420 nan 0.000 0.277 201 P C 0.552 177.901 177.300 0.081 0.000 1.240 201 P CA -0.588 62.545 63.100 0.054 0.000 0.798 201 P CB 1.317 33.052 31.700 0.058 0.000 0.979 202 L N 2.097 123.343 121.223 0.038 0.000 2.043 202 L HA -0.203 3.348 4.340 -1.314 0.000 0.212 202 L C 2.313 179.218 176.870 0.058 0.000 1.075 202 L CA 2.011 56.866 54.840 0.026 0.000 0.752 202 L CB -1.434 40.632 42.059 0.012 0.000 0.891 202 L HN 0.527 nan 8.230 nan 0.000 0.432 203 E N -1.834 118.409 120.200 0.071 0.000 2.114 203 E HA -0.340 3.221 4.350 -1.314 0.000 0.199 203 E C 2.165 178.838 176.600 0.122 0.000 1.008 203 E CA 1.907 58.354 56.400 0.079 0.000 0.810 203 E CB -0.379 29.368 29.700 0.078 0.000 0.739 203 E HN 0.667 nan 8.360 nan 0.000 0.456 204 Y N 0.595 120.910 120.300 0.025 0.000 2.200 204 Y HA -0.121 3.635 4.550 -1.323 0.000 0.290 204 Y C 1.837 177.771 175.900 0.057 0.000 1.137 204 Y CA 1.438 59.564 58.100 0.043 0.000 1.163 204 Y CB -0.172 38.327 38.460 0.065 0.000 0.988 204 Y HN 0.009 nan 8.280 nan 0.000 0.518 205 L N -0.149 121.098 121.223 0.040 0.000 2.141 205 L HA -0.164 3.387 4.340 -1.314 0.000 0.209 205 L C 2.316 179.190 176.870 0.007 0.000 1.094 205 L CA 1.397 56.221 54.840 -0.027 0.000 0.763 205 L CB -0.529 41.544 42.059 0.023 0.000 0.908 205 L HN 0.245 nan 8.230 nan 0.000 0.437 206 E N 0.495 120.713 120.200 0.030 0.000 2.077 206 E HA -0.231 3.331 4.350 -1.314 0.000 0.193 206 E C 2.169 178.839 176.600 0.116 0.000 0.989 206 E CA 1.222 57.666 56.400 0.075 0.000 0.800 206 E CB 0.034 29.761 29.700 0.045 0.000 0.746 206 E HN 0.452 nan 8.360 nan 0.000 0.452 207 K N 0.649 121.067 120.400 0.031 0.000 2.026 207 K HA -0.114 3.418 4.320 -1.314 0.000 0.208 207 K C 2.222 178.833 176.600 0.018 0.000 1.048 207 K CA 1.021 57.321 56.287 0.021 0.000 0.929 207 K CB -0.172 32.300 32.500 -0.047 0.000 0.713 207 K HN 0.072 nan 8.250 nan 0.000 0.439 208 L N -0.005 121.147 121.223 -0.118 0.000 2.079 208 L HA -0.234 3.318 4.340 -1.314 0.000 0.210 208 L C 2.582 179.548 176.870 0.160 0.000 1.081 208 L CA 1.433 56.201 54.840 -0.121 0.000 0.752 208 L CB -0.543 41.336 42.059 -0.300 0.000 0.896 208 L HN 0.333 nan 8.230 nan 0.000 0.433 209 H N -1.018 118.109 119.070 0.094 0.000 2.333 209 H HA -0.242 3.523 4.556 -1.317 0.000 0.302 209 H C 2.211 177.644 175.328 0.176 0.000 1.075 209 H CA 1.743 57.882 56.048 0.151 0.000 1.348 209 H CB -0.192 29.630 29.762 0.100 0.000 1.393 209 H HN 0.241 nan 8.280 nan 0.000 0.509 210 Y N 1.701 122.071 120.300 0.117 0.000 2.114 210 Y HA -0.273 3.486 4.550 -1.318 0.000 0.282 210 Y C 2.176 178.071 175.900 -0.009 0.000 1.165 210 Y CA 2.184 60.314 58.100 0.048 0.000 1.148 210 Y CB -0.121 38.377 38.460 0.064 0.000 0.972 210 Y HN 0.162 nan 8.280 nan 0.000 0.504 211 K N -1.340 119.077 120.400 0.028 0.000 2.057 211 K HA -0.195 3.336 4.320 -1.314 0.000 0.206 211 K C 1.835 178.350 176.600 -0.142 0.000 1.050 211 K CA 1.766 58.001 56.287 -0.086 0.000 0.935 211 K CB -0.411 32.041 32.500 -0.080 0.000 0.715 211 K HN 0.479 nan 8.250 nan 0.000 0.439 212 H N 0.850 119.835 119.070 -0.143 0.000 2.353 212 H HA -0.063 3.701 4.556 -1.320 0.000 0.300 212 H C 2.127 177.159 175.328 -0.493 0.000 1.090 212 H CA 1.342 57.232 56.048 -0.264 0.000 1.327 212 H CB 0.191 29.774 29.762 -0.299 0.000 1.383 212 H HN 0.150 nan 8.280 nan 0.000 0.508 213 E N 0.235 120.222 120.200 -0.355 0.000 2.038 213 E HA -0.168 3.394 4.350 -1.314 0.000 0.195 213 E C 2.492 178.731 176.600 -0.601 0.000 1.000 213 E CA 1.536 57.638 56.400 -0.496 0.000 0.803 213 E CB -0.383 29.048 29.700 -0.448 0.000 0.750 213 E HN 0.564 nan 8.360 nan 0.000 0.448 214 S N 0.243 115.658 115.700 -0.474 0.000 2.383 214 S HA -0.146 3.536 4.470 -1.314 0.000 0.227 214 S C 1.852 176.378 174.600 -0.124 0.000 1.026 214 S CA 0.881 58.904 58.200 -0.296 0.000 0.981 214 S CB -0.666 62.320 63.200 -0.357 0.000 0.818 214 S HN 0.398 nan 8.310 nan 0.000 0.472 215 W N 2.426 123.536 121.300 -0.317 0.000 2.354 215 W HA 0.155 4.026 4.660 -1.315 0.000 0.315 215 W C 1.705 178.062 176.519 -0.269 0.000 1.206 215 W CA 0.914 58.101 57.345 -0.264 0.000 1.290 215 W CB -0.614 28.690 29.460 -0.260 0.000 1.152 215 W HN 0.295 nan 8.180 nan 0.000 0.489 216 L N -0.487 120.413 121.223 -0.538 0.000 2.463 216 L HA 0.007 3.559 4.340 -1.314 0.000 0.219 216 L C 1.853 178.473 176.870 -0.416 0.000 1.088 216 L CA -0.101 54.304 54.840 -0.725 0.000 0.849 216 L CB -0.314 41.121 42.059 -1.040 0.000 1.012 216 L HN 0.005 nan 8.230 nan 0.000 0.468 217 L N -1.371 119.624 121.223 -0.380 0.000 2.519 217 L HA 0.116 3.667 4.340 -1.314 0.000 0.194 217 L C 2.246 179.023 176.870 -0.155 0.000 1.072 217 L CA 1.310 55.977 54.840 -0.287 0.000 0.845 217 L CB -0.593 41.230 42.059 -0.393 0.000 1.138 217 L HN 0.129 nan 8.230 nan 0.000 0.487 218 H N 0.396 119.410 119.070 -0.094 0.000 2.548 218 H HA 0.252 4.020 4.556 -1.313 0.000 0.265 218 H C 1.117 176.412 175.328 -0.055 0.000 0.969 218 H CA 0.628 56.636 56.048 -0.067 0.000 1.155 218 H CB -0.406 29.311 29.762 -0.075 0.000 1.394 218 H HN 0.215 nan 8.280 nan 0.000 0.570 219 R N 1.015 121.520 120.500 0.009 0.000 3.484 219 R HA -0.176 3.375 4.340 -1.314 0.000 0.260 219 R C 1.268 177.588 176.300 0.034 0.000 1.053 219 R CA 1.486 57.591 56.100 0.007 0.000 0.703 219 R CB -3.548 26.747 30.300 -0.008 0.000 1.089 219 R HN 0.674 nan 8.270 nan 0.000 0.459 220 T N -3.565 111.018 114.554 0.048 0.000 3.134 220 T HA 0.599 4.160 4.350 -1.314 0.000 0.260 220 T C 0.667 175.385 174.700 0.029 0.000 1.027 220 T CA 0.364 62.489 62.100 0.042 0.000 0.913 220 T CB 0.145 69.045 68.868 0.054 0.000 1.046 220 T HN 0.795 nan 8.240 nan 0.000 0.553 232 P HA 0.422 nan 4.420 nan 0.000 0.264 232 P C -0.841 176.560 177.300 0.168 0.000 1.193 232 P CA 0.323 63.528 63.100 0.176 0.000 0.763 232 P CB 0.280 32.160 31.700 0.299 0.000 0.810 233 I N 3.377 123.931 120.570 -0.025 0.000 2.418 233 I HA 0.291 3.672 4.170 -1.314 0.000 0.287 233 I C -0.466 175.381 176.117 -0.450 0.000 1.008 233 I CA -0.987 60.182 61.300 -0.218 0.000 1.104 233 I CB 1.744 39.617 38.000 -0.212 0.000 1.264 233 I HN 0.168 nan 8.210 nan 0.000 0.438 234 L N 6.669 127.422 121.223 -0.784 0.000 2.287 234 L HA 0.538 4.090 4.340 -1.314 0.000 0.287 234 L C -0.260 176.365 176.870 -0.408 0.000 1.022 234 L CA 0.371 54.748 54.840 -0.771 0.000 0.814 234 L CB 1.459 42.778 42.059 -1.234 0.000 1.217 234 L HN 0.509 nan 8.230 nan 0.000 0.420 235 T N 6.280 120.664 114.554 -0.284 0.000 2.837 235 T HA 0.614 4.176 4.350 -1.314 0.000 0.285 235 T C -0.436 174.085 174.700 -0.298 0.000 0.984 235 T CA -0.306 61.643 62.100 -0.252 0.000 1.049 235 T CB 0.891 69.659 68.868 -0.167 0.000 0.947 235 T HN 0.441 nan 8.240 nan 0.000 0.472 236 L N 2.705 123.698 121.223 -0.383 0.000 2.409 236 L HA 0.406 3.958 4.340 -1.314 0.000 0.272 236 L C -0.605 176.035 176.870 -0.384 0.000 0.980 236 L CA -1.083 53.537 54.840 -0.365 0.000 0.826 236 L CB 2.127 43.907 42.059 -0.464 0.000 1.268 236 L HN 0.562 nan 8.230 nan 0.000 0.407 237 D N 2.891 123.126 120.400 -0.275 0.000 2.316 237 D HA 0.233 4.085 4.640 -1.314 0.000 0.245 237 D C 0.310 176.498 176.300 -0.186 0.000 1.171 237 D CA -0.206 53.663 54.000 -0.219 0.000 0.856 237 D CB 1.719 42.436 40.800 -0.138 0.000 1.090 237 D HN 0.286 nan 8.370 nan 0.000 0.476 238 V N 1.679 121.493 119.914 -0.167 0.000 3.006 238 V HA 0.305 3.637 4.120 -1.314 0.000 0.357 238 V C 1.110 177.253 176.094 0.082 0.000 1.377 238 V CA -0.587 61.687 62.300 -0.044 0.000 1.198 238 V CB -0.067 31.678 31.823 -0.131 0.000 1.216 238 V HN 0.370 nan 8.190 nan 0.000 0.520 239 N N 1.579 120.288 118.700 0.016 0.000 2.309 239 N HA -0.017 3.934 4.740 -1.314 0.000 0.182 239 N C 0.514 176.048 175.510 0.041 0.000 1.018 239 N CA 0.847 53.908 53.050 0.019 0.000 0.876 239 N CB 0.281 38.759 38.487 -0.014 0.000 0.972 239 N HN 0.660 nan 8.380 nan 0.000 0.434 240 E N 1.576 121.814 120.200 0.063 0.000 2.249 240 E HA 0.045 3.607 4.350 -1.314 0.000 0.280 240 E C -0.536 176.140 176.600 0.127 0.000 1.016 240 E CA -0.574 55.866 56.400 0.068 0.000 0.830 240 E CB 1.181 30.913 29.700 0.053 0.000 1.081 240 E HN 0.066 nan 8.360 nan 0.000 0.395 241 D N 1.794 122.230 120.400 0.060 0.000 2.629 241 D HA -0.174 3.678 4.640 -1.314 0.000 0.228 241 D C 0.103 176.465 176.300 0.104 0.000 1.127 241 D CA 0.472 54.472 54.000 -0.000 0.000 0.855 241 D CB 0.178 40.958 40.800 -0.034 0.000 1.180 241 D HN 0.462 nan 8.370 nan 0.000 0.484 242 F N 0.957 120.956 119.950 0.082 0.000 2.798 242 F HA 0.408 4.145 4.527 -1.317 0.000 0.328 242 F C 1.666 177.596 175.800 0.216 0.000 1.098 242 F CA -0.751 57.331 58.000 0.136 0.000 1.172 242 F CB -0.200 38.892 39.000 0.153 0.000 1.072 242 F HN 0.180 nan 8.300 nan 0.000 0.555 243 K N 1.541 121.888 120.400 -0.089 0.000 2.218 243 K HA -0.122 3.410 4.320 -1.314 0.000 0.205 243 K C 1.071 177.808 176.600 0.228 0.000 1.046 243 K CA 2.005 58.312 56.287 0.033 0.000 0.933 243 K CB -0.486 31.968 32.500 -0.076 0.000 0.728 243 K HN 0.667 nan 8.250 nan 0.000 0.454 244 D N -0.995 119.497 120.400 0.153 0.000 2.636 244 D HA 0.241 4.092 4.640 -1.314 0.000 0.270 244 D C 0.054 176.343 176.300 -0.019 0.000 1.430 244 D CA 0.241 54.278 54.000 0.061 0.000 0.796 244 D CB 0.398 41.215 40.800 0.027 0.000 1.117 244 D HN 0.160 nan 8.370 nan 0.000 0.480 245 K N 0.498 120.930 120.400 0.052 0.000 3.306 245 K HA 0.502 4.033 4.320 -1.314 0.000 0.169 245 K C 0.067 176.750 176.600 0.139 0.000 1.110 245 K CA -0.079 56.217 56.287 0.015 0.000 0.783 245 K CB -1.216 31.316 32.500 0.052 0.000 0.958 245 K HN 0.743 nan 8.250 nan 0.000 0.581 246 Y N -0.960 119.441 120.300 0.168 0.000 2.467 246 Y HA 0.248 4.010 4.550 -1.313 0.000 0.250 246 Y C 1.484 177.461 175.900 0.129 0.000 1.155 246 Y CA -0.089 58.131 58.100 0.200 0.000 1.249 246 Y CB 0.389 39.011 38.460 0.269 0.000 1.146 246 Y HN 0.280 nan 8.280 nan 0.000 0.524 247 E N 1.259 121.450 120.200 -0.016 0.000 2.085 247 E HA -0.216 3.345 4.350 -1.314 0.000 0.194 247 E C 1.950 178.618 176.600 0.114 0.000 0.994 247 E CA 1.780 58.201 56.400 0.035 0.000 0.801 247 E CB -0.689 28.963 29.700 -0.080 0.000 0.743 247 E HN 0.571 nan 8.360 nan 0.000 0.453 248 S N 0.406 116.157 115.700 0.085 0.000 2.528 248 S HA 0.085 3.767 4.470 -1.314 0.000 0.219 248 S C 2.131 176.787 174.600 0.094 0.000 0.985 248 S CA -0.117 58.130 58.200 0.079 0.000 0.914 248 S CB -0.324 62.903 63.200 0.044 0.000 0.776 248 S HN 0.132 nan 8.310 nan 0.000 0.526 249 L N 0.918 122.217 121.223 0.127 0.000 2.017 249 L HA -0.043 3.508 4.340 -1.314 0.000 0.208 249 L C 2.682 179.670 176.870 0.197 0.000 1.073 249 L CA 1.170 56.084 54.840 0.124 0.000 0.745 249 L CB -0.678 41.464 42.059 0.139 0.000 0.894 249 L HN 0.256 nan 8.230 nan 0.000 0.432 250 V N -0.117 119.945 119.914 0.245 0.000 2.343 250 V HA -0.262 3.069 4.120 -1.314 0.000 0.247 250 V C 2.381 178.610 176.094 0.225 0.000 1.051 250 V CA 1.706 64.154 62.300 0.247 0.000 1.036 250 V CB -0.453 31.537 31.823 0.278 0.000 0.654 250 V HN 0.465 nan 8.190 nan 0.000 0.451 251 E N -0.090 120.215 120.200 0.175 0.000 2.070 251 E HA -0.323 3.239 4.350 -1.314 0.000 0.197 251 E C 2.266 178.953 176.600 0.145 0.000 1.004 251 E CA 1.591 58.077 56.400 0.142 0.000 0.805 251 E CB -0.199 29.560 29.700 0.098 0.000 0.744 251 E HN 0.454 nan 8.360 nan 0.000 0.451 252 K N 0.405 120.881 120.400 0.127 0.000 2.063 252 K HA -0.139 3.393 4.320 -1.314 0.000 0.208 252 K C 2.068 178.774 176.600 0.175 0.000 1.048 252 K CA 0.891 57.245 56.287 0.112 0.000 0.928 252 K CB -0.297 32.232 32.500 0.049 0.000 0.713 252 K HN -0.046 nan 8.250 nan 0.000 0.442 253 V N 1.212 121.253 119.914 0.210 0.000 2.255 253 V HA -0.321 3.011 4.120 -1.314 0.000 0.247 253 V C 1.946 178.207 176.094 0.279 0.000 1.051 253 V CA 1.912 64.376 62.300 0.272 0.000 1.018 253 V CB -0.407 31.543 31.823 0.212 0.000 0.641 253 V HN 0.312 nan 8.190 nan 0.000 0.445 254 K N 0.285 120.858 120.400 0.289 0.000 2.032 254 K HA -0.269 3.263 4.320 -1.314 0.000 0.209 254 K C 2.171 178.886 176.600 0.192 0.000 1.048 254 K CA 1.951 58.412 56.287 0.291 0.000 0.927 254 K CB -0.294 32.382 32.500 0.294 0.000 0.712 254 K HN 0.622 nan 8.250 nan 0.000 0.441 255 E N 1.002 121.307 120.200 0.176 0.000 2.118 255 E HA -0.222 3.340 4.350 -1.314 0.000 0.195 255 E C 1.733 178.437 176.600 0.174 0.000 0.992 255 E CA 1.282 57.768 56.400 0.143 0.000 0.804 255 E CB -0.396 29.378 29.700 0.123 0.000 0.741 255 E HN 0.398 nan 8.360 nan 0.000 0.458 256 F N 0.779 120.757 119.950 0.047 0.000 2.113 256 F HA -0.071 3.667 4.527 -1.314 0.000 0.297 256 F C 1.830 177.640 175.800 0.017 0.000 1.103 256 F CA 1.225 59.240 58.000 0.025 0.000 1.248 256 F CB -0.030 38.983 39.000 0.021 0.000 0.999 256 F HN 0.015 nan 8.300 nan 0.000 0.475 257 L N -0.099 120.975 121.223 -0.248 0.000 2.187 257 L HA -0.238 3.313 4.340 -1.314 0.000 0.213 257 L C 2.441 179.189 176.870 -0.202 0.000 1.100 257 L CA 1.210 55.844 54.840 -0.343 0.000 0.765 257 L CB -0.915 41.057 42.059 -0.145 0.000 0.904 257 L HN 0.170 nan 8.230 nan 0.000 0.437 258 S N -0.591 115.062 115.700 -0.078 0.000 2.382 258 S HA -0.174 3.508 4.470 -1.314 0.000 0.228 258 S C 2.057 176.621 174.600 -0.060 0.000 1.027 258 S CA 1.841 60.019 58.200 -0.036 0.000 0.991 258 S CB -0.394 62.814 63.200 0.014 0.000 0.823 258 S HN 0.663 nan 8.310 nan 0.000 0.469 259 T N 0.301 114.807 114.554 -0.081 0.000 3.072 259 T HA 0.179 3.740 4.350 -1.314 0.000 0.266 259 T C 0.670 175.311 174.700 -0.099 0.000 1.127 259 T CA 0.206 62.268 62.100 -0.064 0.000 1.107 259 T CB -0.505 68.349 68.868 -0.024 0.000 0.910 259 T HN 0.145 nan 8.240 nan 0.000 0.513 260 L N 0.000 121.122 121.223 -0.169 0.000 2.949 260 L HA 0.000 3.552 4.340 -1.314 0.000 0.249 260 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 260 L CB 0.000 41.878 42.059 -0.302 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502