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 3lni_1_B DATA FIRST_RESID 2 DATA SEQUENCE WVIPPISCPE NEKGEFPKNL VQIKSXXXXX TKVFYSITGQ GADKPPVGVF DATA SEQUENCE IIERETGWLK VTQPLDREAI AKYILYSHAV SSNGEAVADP MEIVITVTDQ DATA SEQUENCE NDNRPEFTQE VFEGSVAEGA VPGTSVMKVS ATDADDDVNT YNAAIAYTIV DATA SEQUENCE SQDPELPHKN MFTVNRDTGV ISVLTSGLDR ESYPTYTLVV QAADLQGEGL DATA SEQUENCE STTAKAVITV KD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.504 176.519 -0.026 0.000 1.175 2 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 2 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 3 V N 2.676 122.771 119.914 0.302 0.000 2.818 3 V HA 0.567 4.674 4.120 -0.021 0.000 0.283 3 V C -2.327 173.817 176.094 0.084 0.000 1.366 3 V CA -0.418 61.958 62.300 0.127 0.000 0.934 3 V CB 1.146 33.004 31.823 0.057 0.000 1.100 3 V HN 0.501 nan 8.190 nan 0.000 0.447 4 I N 10.102 130.684 120.570 0.021 0.000 2.476 4 I HA 0.810 4.968 4.170 -0.021 0.000 0.281 4 I C -2.228 173.857 176.117 -0.054 0.000 1.040 4 I CA -1.730 59.546 61.300 -0.041 0.000 1.094 4 I CB 2.030 39.962 38.000 -0.114 0.000 1.219 4 I HN 0.647 nan 8.210 nan 0.000 0.450 5 P HA 0.464 nan 4.420 nan 0.000 0.276 5 P C -2.796 174.470 177.300 -0.058 0.000 1.244 5 P CA -1.381 61.692 63.100 -0.046 0.000 0.801 5 P CB -0.240 31.437 31.700 -0.038 0.000 1.006 6 P HA 0.223 nan 4.420 nan 0.000 0.268 6 P C -0.462 176.813 177.300 -0.041 0.000 1.205 6 P CA 0.462 63.533 63.100 -0.048 0.000 0.771 6 P CB 0.278 31.959 31.700 -0.033 0.000 0.858 7 I N 1.348 121.888 120.570 -0.050 0.000 2.498 7 I HA 0.328 4.486 4.170 -0.021 0.000 0.290 7 I C 0.010 176.116 176.117 -0.018 0.000 1.032 7 I CA -0.265 61.011 61.300 -0.039 0.000 1.073 7 I CB 2.058 40.013 38.000 -0.074 0.000 1.251 7 I HN 0.146 nan 8.210 nan 0.000 0.426 8 S N 3.926 119.633 115.700 0.012 0.000 2.526 8 S HA 0.588 5.045 4.470 -0.021 0.000 0.293 8 S C -1.379 173.260 174.600 0.066 0.000 1.092 8 S CA -0.522 57.700 58.200 0.037 0.000 0.980 8 S CB 1.990 65.209 63.200 0.032 0.000 1.048 8 S HN 0.705 nan 8.310 nan 0.000 0.483 9 C N 4.571 123.931 119.300 0.099 0.000 2.481 9 C HA 0.664 5.111 4.460 -0.021 0.000 0.324 9 C C -2.888 172.172 174.990 0.116 0.000 1.170 9 C CA -1.985 57.108 59.018 0.125 0.000 1.361 9 C CB 0.904 28.763 27.740 0.197 0.000 1.977 9 C HN 0.582 nan 8.230 nan 0.000 0.459 10 P HA 0.195 nan 4.420 nan 0.000 0.271 10 P C -0.626 176.733 177.300 0.099 0.000 1.216 10 P CA 0.253 63.403 63.100 0.082 0.000 0.776 10 P CB 0.446 32.184 31.700 0.063 0.000 0.881 11 E N 2.389 122.642 120.200 0.089 0.000 2.392 11 E HA 0.080 4.417 4.350 -0.021 0.000 0.256 11 E C -0.161 176.485 176.600 0.076 0.000 1.145 11 E CA -0.607 55.844 56.400 0.085 0.000 0.929 11 E CB -0.202 29.540 29.700 0.071 0.000 0.998 11 E HN 0.244 nan 8.360 nan 0.000 0.442 12 N N 0.321 119.064 118.700 0.071 0.000 2.725 12 N HA -0.177 4.550 4.740 -0.021 0.000 0.249 12 N C -1.075 174.494 175.510 0.098 0.000 1.103 12 N CA 1.263 54.354 53.050 0.068 0.000 0.707 12 N CB -1.461 37.055 38.487 0.049 0.000 1.043 12 N HN 0.649 nan 8.380 nan 0.000 0.553 13 E N 0.521 120.812 120.200 0.152 0.000 2.392 13 E HA 0.271 4.608 4.350 -0.021 0.000 0.256 13 E C 0.862 177.617 176.600 0.257 0.000 1.145 13 E CA 0.072 56.579 56.400 0.179 0.000 0.929 13 E CB 0.804 30.628 29.700 0.206 0.000 0.998 13 E HN 0.451 nan 8.360 nan 0.000 0.442 14 K N -0.769 119.713 120.400 0.138 0.000 2.213 14 K HA 0.773 5.080 4.320 -0.021 0.000 0.254 14 K C 0.188 176.762 176.600 -0.044 0.000 1.062 14 K CA -0.578 55.796 56.287 0.145 0.000 0.884 14 K CB 1.312 33.860 32.500 0.081 0.000 1.437 14 K HN 0.637 nan 8.250 nan 0.000 0.464 15 G N 0.294 109.084 108.800 -0.017 0.000 2.545 15 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.216 15 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.216 15 G C -1.050 173.765 174.900 -0.142 0.000 1.314 15 G CA 0.094 45.128 45.100 -0.110 0.000 0.906 15 G HN 1.015 nan 8.290 nan 0.000 0.563 16 E N -0.343 119.740 120.200 -0.194 0.000 2.373 16 E HA 0.521 4.859 4.350 -0.021 0.000 0.267 16 E C -0.872 175.507 176.600 -0.369 0.000 1.032 16 E CA -0.318 55.989 56.400 -0.155 0.000 0.889 16 E CB 0.267 29.899 29.700 -0.113 0.000 0.984 16 E HN 0.364 nan 8.360 nan 0.000 0.425 17 F N 3.102 123.030 119.950 -0.037 0.000 2.563 17 F HA 0.416 4.936 4.527 -0.012 0.000 0.316 17 F C -1.840 173.936 175.800 -0.040 0.000 1.076 17 F CA -1.988 55.986 58.000 -0.042 0.000 0.921 17 F CB 1.563 40.535 39.000 -0.047 0.000 1.209 17 F HN 0.450 nan 8.300 nan 0.000 0.462 18 P HA 0.363 nan 4.420 nan 0.000 0.276 18 P C -1.563 175.747 177.300 0.016 0.000 1.252 18 P CA -0.780 62.416 63.100 0.160 0.000 0.802 18 P CB 0.772 32.529 31.700 0.095 0.000 1.035 19 K N 1.471 121.892 120.400 0.034 0.000 2.244 19 K HA 0.343 4.651 4.320 -0.021 0.000 0.260 19 K C -0.306 176.286 176.600 -0.014 0.000 0.951 19 K CA -0.732 55.508 56.287 -0.078 0.000 0.826 19 K CB 0.968 33.384 32.500 -0.140 0.000 1.108 19 K HN 0.324 nan 8.250 nan 0.000 0.433 20 N N 2.656 121.298 118.700 -0.095 0.000 2.492 20 N HA 0.055 4.782 4.740 -0.021 0.000 0.262 20 N C 0.443 175.999 175.510 0.077 0.000 1.202 20 N CA 0.263 53.270 53.050 -0.071 0.000 0.926 20 N CB 0.763 39.000 38.487 -0.418 0.000 1.078 20 N HN 0.478 nan 8.380 nan 0.000 0.454 21 L N 1.158 122.513 121.223 0.219 0.000 2.546 21 L HA 0.301 4.629 4.340 -0.021 0.000 0.182 21 L C 0.460 177.488 176.870 0.263 0.000 1.167 21 L CA 0.244 55.205 54.840 0.200 0.000 0.845 21 L CB -0.036 42.118 42.059 0.158 0.000 1.134 21 L HN 0.406 nan 8.230 nan 0.000 0.500 22 V N -3.072 117.008 119.914 0.277 0.000 3.147 22 V HA 0.419 4.527 4.120 -0.021 0.000 0.306 22 V C -1.118 174.894 176.094 -0.136 0.000 1.209 22 V CA -0.841 61.536 62.300 0.128 0.000 1.023 22 V CB 1.813 33.625 31.823 -0.018 0.000 1.059 22 V HN 0.243 nan 8.190 nan 0.000 0.435 23 Q N 1.951 121.300 119.800 -0.752 0.000 2.331 23 Q HA 0.500 4.828 4.340 -0.021 0.000 0.257 23 Q C -1.088 174.591 176.000 -0.536 0.000 0.957 23 Q CA -0.732 54.443 55.803 -1.048 0.000 0.923 23 Q CB 1.263 28.984 28.738 -1.695 0.000 1.212 23 Q HN 0.716 nan 8.270 nan 0.000 0.443 24 I N 4.627 124.943 120.570 -0.425 0.000 2.352 24 I HA 0.228 4.386 4.170 -0.021 0.000 0.290 24 I C -0.051 175.840 176.117 -0.376 0.000 1.036 24 I CA 0.083 61.221 61.300 -0.270 0.000 1.336 24 I CB 0.860 38.766 38.000 -0.158 0.000 1.407 24 I HN 0.582 nan 8.210 nan 0.000 0.497 25 K N 3.776 124.072 120.400 -0.172 0.000 2.259 25 K HA 0.535 4.842 4.320 -0.021 0.000 0.249 25 K C -0.248 176.326 176.600 -0.043 0.000 0.942 25 K CA -0.585 55.618 56.287 -0.141 0.000 0.816 25 K CB 2.526 34.945 32.500 -0.135 0.000 1.155 25 K HN 0.495 nan 8.250 nan 0.000 0.428 33 K N 4.135 124.520 120.400 -0.026 0.000 2.234 33 K HA 0.666 4.973 4.320 -0.021 0.000 0.282 33 K C -0.643 175.879 176.600 -0.131 0.000 1.039 33 K CA -0.573 55.660 56.287 -0.091 0.000 0.928 33 K CB 1.028 33.486 32.500 -0.070 0.000 1.039 33 K HN 0.490 nan 8.250 nan 0.000 0.470 34 V N 5.367 125.106 119.914 -0.291 0.000 2.513 34 V HA 0.436 4.544 4.120 -0.021 0.000 0.299 34 V C -0.805 174.910 176.094 -0.631 0.000 1.035 34 V CA -0.741 61.339 62.300 -0.366 0.000 0.889 34 V CB 1.153 32.713 31.823 -0.439 0.000 0.988 34 V HN 0.592 nan 8.190 nan 0.000 0.440 35 F N 3.372 123.123 119.950 -0.332 0.000 2.467 35 F HA 0.604 5.119 4.527 -0.021 0.000 0.336 35 F C -0.408 175.233 175.800 -0.265 0.000 1.123 35 F CA -0.588 57.293 58.000 -0.199 0.000 0.964 35 F CB 1.405 40.368 39.000 -0.061 0.000 1.136 35 F HN 0.352 nan 8.300 nan 0.000 0.447 36 Y N 1.268 121.706 120.300 0.231 0.000 2.323 36 Y HA 0.569 5.107 4.550 -0.020 0.000 0.331 36 Y C 0.370 176.404 175.900 0.222 0.000 1.092 36 Y CA -0.388 57.844 58.100 0.220 0.000 1.150 36 Y CB 1.885 40.445 38.460 0.167 0.000 1.200 36 Y HN 0.444 nan 8.280 nan 0.000 0.472 37 S N 3.521 119.457 115.700 0.394 0.000 2.549 37 S HA 0.737 5.194 4.470 -0.021 0.000 0.280 37 S C -1.061 173.741 174.600 0.337 0.000 1.109 37 S CA -0.778 57.598 58.200 0.293 0.000 0.905 37 S CB 0.930 64.247 63.200 0.196 0.000 1.081 37 S HN 0.564 nan 8.310 nan 0.000 0.477 38 I N 0.777 121.500 120.570 0.255 0.000 2.569 38 I HA 0.843 5.001 4.170 -0.021 0.000 0.296 38 I C -0.212 176.040 176.117 0.225 0.000 1.028 38 I CA -0.600 60.855 61.300 0.258 0.000 1.082 38 I CB 2.153 40.255 38.000 0.171 0.000 1.264 38 I HN 0.604 nan 8.210 nan 0.000 0.429 39 T N 1.194 115.919 114.554 0.285 0.000 2.916 39 T HA 0.964 5.302 4.350 -0.021 0.000 0.292 39 T C 0.000 174.836 174.700 0.227 0.000 1.064 39 T CA -0.400 61.831 62.100 0.219 0.000 1.011 39 T CB 1.646 70.649 68.868 0.224 0.000 1.152 39 T HN 1.812 nan 8.240 nan 0.000 0.510 40 G N 0.543 109.452 108.800 0.182 0.000 2.357 40 G HA2 0.182 4.130 3.960 -0.021 0.000 0.643 40 G HA3 0.182 4.130 3.960 -0.021 0.000 0.643 40 G C -1.452 173.551 174.900 0.172 0.000 1.358 40 G CA -1.149 44.063 45.100 0.187 0.000 0.986 40 G HN 0.830 nan 8.290 nan 0.000 0.620 41 Q N 0.445 120.348 119.800 0.171 0.000 2.262 41 Q HA 0.430 4.757 4.340 -0.021 0.000 0.272 41 Q C 1.316 177.501 176.000 0.308 0.000 1.076 41 Q CA 1.239 57.150 55.803 0.181 0.000 0.905 41 Q CB 0.871 29.686 28.738 0.128 0.000 1.182 41 Q HN 2.371 nan 8.270 nan 0.000 0.390 42 G N 1.569 110.547 108.800 0.297 0.000 2.218 42 G HA2 -0.237 3.711 3.960 -0.021 0.000 0.216 42 G HA3 -0.237 3.711 3.960 -0.021 0.000 0.216 42 G C 0.443 175.490 174.900 0.245 0.000 0.994 42 G CA 0.323 45.639 45.100 0.360 0.000 0.637 42 G HN 0.740 nan 8.290 nan 0.000 0.505 43 A N 0.760 123.702 122.820 0.203 0.000 2.195 43 A HA 0.566 4.874 4.320 -0.021 0.000 0.212 43 A C 1.646 179.297 177.584 0.112 0.000 2.368 43 A CA 1.467 53.601 52.037 0.162 0.000 1.424 43 A CB -0.280 18.821 19.000 0.168 0.000 1.095 43 A HN 0.554 nan 8.150 nan 0.000 0.516 44 D N 0.051 120.513 120.400 0.103 0.000 2.350 44 D HA 0.127 4.754 4.640 -0.021 0.000 0.213 44 D C 0.299 176.638 176.300 0.064 0.000 1.031 44 D CA 0.422 54.465 54.000 0.071 0.000 0.861 44 D CB 0.133 40.966 40.800 0.054 0.000 0.926 44 D HN 0.340 nan 8.370 nan 0.000 0.520 45 K N 0.509 120.959 120.400 0.083 0.000 2.328 45 K HA 0.469 4.777 4.320 -0.021 0.000 0.246 45 K C -2.824 173.827 176.600 0.084 0.000 0.955 45 K CA -2.366 53.965 56.287 0.073 0.000 0.817 45 K CB 2.049 34.593 32.500 0.073 0.000 1.208 45 K HN -0.208 nan 8.250 nan 0.000 0.432 46 P HA -0.031 nan 4.420 nan 0.000 0.264 46 P C -2.479 174.880 177.300 0.098 0.000 1.183 46 P CA -0.681 62.458 63.100 0.066 0.000 0.763 46 P CB -0.197 31.529 31.700 0.044 0.000 0.807 47 P HA 0.020 nan 4.420 nan 0.000 0.276 47 P C -0.434 176.909 177.300 0.072 0.000 1.264 47 P CA 0.165 63.315 63.100 0.084 0.000 0.769 47 P CB 0.374 32.129 31.700 0.093 0.000 0.840 48 V N 3.885 123.825 119.914 0.043 0.000 2.585 48 V HA 0.278 4.386 4.120 -0.021 0.000 0.296 48 V C 1.747 177.846 176.094 0.009 0.000 1.035 48 V CA 1.506 63.829 62.300 0.037 0.000 1.084 48 V CB -0.153 31.688 31.823 0.029 0.000 0.953 48 V HN 1.009 nan 8.190 nan 0.000 0.483 49 G N 3.638 112.448 108.800 0.016 0.000 2.143 49 G HA2 -0.235 3.712 3.960 -0.021 0.000 0.248 49 G HA3 -0.235 3.712 3.960 -0.021 0.000 0.248 49 G C 0.520 175.362 174.900 -0.097 0.000 0.991 49 G CA 0.263 45.354 45.100 -0.014 0.000 0.689 49 G HN 0.662 nan 8.290 nan 0.000 0.522 50 V N -1.018 118.796 119.914 -0.166 0.000 2.427 50 V HA 0.151 4.259 4.120 -0.021 0.000 0.248 50 V C 1.286 176.943 176.094 -0.729 0.000 1.051 50 V CA 1.810 63.831 62.300 -0.465 0.000 1.048 50 V CB -0.444 31.034 31.823 -0.575 0.000 0.666 50 V HN 0.344 nan 8.190 nan 0.000 0.456 51 F N -0.312 119.574 119.950 -0.108 0.000 2.508 51 F HA 0.719 5.233 4.527 -0.021 0.000 0.325 51 F C -0.009 175.787 175.800 -0.007 0.000 1.090 51 F CA -1.219 56.738 58.000 -0.071 0.000 0.945 51 F CB 1.416 40.346 39.000 -0.115 0.000 1.156 51 F HN -0.053 nan 8.300 nan 0.000 0.463 52 I N 0.456 121.140 120.570 0.191 0.000 3.145 52 I HA 0.778 4.936 4.170 -0.021 0.000 0.313 52 I C -1.655 174.566 176.117 0.172 0.000 1.122 52 I CA -1.132 60.260 61.300 0.153 0.000 0.987 52 I CB 2.746 40.811 38.000 0.108 0.000 1.236 52 I HN 0.617 nan 8.210 nan 0.000 0.453 53 I N 1.291 121.961 120.570 0.167 0.000 2.686 53 I HA 0.364 4.522 4.170 -0.021 0.000 0.295 53 I C -0.625 175.605 176.117 0.189 0.000 1.114 53 I CA -0.354 61.053 61.300 0.179 0.000 1.038 53 I CB 2.269 40.378 38.000 0.181 0.000 1.238 53 I HN 0.689 nan 8.210 nan 0.000 0.420 54 E N 6.415 126.735 120.200 0.199 0.000 2.290 54 E HA 0.177 4.515 4.350 -0.021 0.000 0.277 54 E C 0.515 177.257 176.600 0.235 0.000 1.035 54 E CA -0.223 56.297 56.400 0.200 0.000 0.873 54 E CB 1.034 30.860 29.700 0.210 0.000 1.029 54 E HN 0.551 nan 8.360 nan 0.000 0.419 55 R N 2.766 123.415 120.500 0.247 0.000 2.113 55 R HA -0.233 4.094 4.340 -0.021 0.000 0.244 55 R C 1.525 177.984 176.300 0.265 0.000 1.142 55 R CA 1.677 57.966 56.100 0.315 0.000 0.953 55 R CB -0.065 30.460 30.300 0.375 0.000 0.860 55 R HN 0.582 nan 8.270 nan 0.000 0.438 56 E N -0.523 119.770 120.200 0.156 0.000 2.102 56 E HA -0.065 4.272 4.350 -0.021 0.000 0.190 56 E C 2.033 178.697 176.600 0.107 0.000 0.971 56 E CA 1.456 57.869 56.400 0.021 0.000 0.821 56 E CB 0.146 29.836 29.700 -0.017 0.000 0.777 56 E HN 0.460 nan 8.360 nan 0.000 0.460 57 T N -2.635 111.995 114.554 0.127 0.000 3.054 57 T HA 0.158 4.496 4.350 -0.021 0.000 0.259 57 T C 1.650 176.272 174.700 -0.132 0.000 1.092 57 T CA 0.648 62.792 62.100 0.074 0.000 1.121 57 T CB 0.368 69.381 68.868 0.242 0.000 0.912 57 T HN 0.269 nan 8.240 nan 0.000 0.489 58 G N 0.576 109.289 108.800 -0.146 0.000 2.148 58 G HA2 -0.239 3.709 3.960 -0.021 0.000 0.254 58 G HA3 -0.239 3.709 3.960 -0.021 0.000 0.254 58 G C -0.145 174.580 174.900 -0.292 0.000 0.981 58 G CA -0.136 44.654 45.100 -0.516 0.000 0.670 58 G HN 0.652 nan 8.290 nan 0.000 0.528 59 W N -0.050 121.197 121.300 -0.087 0.000 2.485 59 W HA 0.583 5.238 4.660 -0.009 0.000 0.315 59 W C 0.728 177.243 176.519 -0.006 0.000 1.304 59 W CA -0.969 56.350 57.345 -0.042 0.000 1.345 59 W CB 0.506 29.956 29.460 -0.016 0.000 1.368 59 W HN 0.230 nan 8.180 nan 0.000 0.497 60 L N 6.006 127.380 121.223 0.251 0.000 2.367 60 L HA 0.297 4.625 4.340 -0.021 0.000 0.275 60 L C -0.420 176.601 176.870 0.251 0.000 1.129 60 L CA 0.215 55.172 54.840 0.195 0.000 0.839 60 L CB 0.085 42.199 42.059 0.091 0.000 1.133 60 L HN 0.330 nan 8.230 nan 0.000 0.453 61 K N 3.664 124.202 120.400 0.230 0.000 2.477 61 K HA 0.600 4.907 4.320 -0.021 0.000 0.255 61 K C -1.668 175.078 176.600 0.242 0.000 0.952 61 K CA -0.929 55.481 56.287 0.206 0.000 0.826 61 K CB 2.560 35.143 32.500 0.139 0.000 1.331 61 K HN 0.378 nan 8.250 nan 0.000 0.437 62 V N 1.967 122.000 119.914 0.198 0.000 2.472 62 V HA 0.240 4.348 4.120 -0.021 0.000 0.290 62 V C 0.674 176.814 176.094 0.076 0.000 1.037 62 V CA 0.025 62.350 62.300 0.042 0.000 0.908 62 V CB 1.440 33.313 31.823 0.083 0.000 0.985 62 V HN 1.009 nan 8.190 nan 0.000 0.454 63 T N 2.520 117.009 114.554 -0.108 0.000 3.040 63 T HA 0.299 4.637 4.350 -0.021 0.000 0.250 63 T C 0.239 174.747 174.700 -0.320 0.000 1.058 63 T CA 0.422 62.481 62.100 -0.069 0.000 0.988 63 T CB -0.150 68.653 68.868 -0.109 0.000 0.993 63 T HN 0.907 nan 8.240 nan 0.000 0.519 64 Q N -0.614 118.799 119.800 -0.646 0.000 2.578 64 Q HA 0.570 4.898 4.340 -0.021 0.000 0.284 64 Q C -3.455 171.970 176.000 -0.959 0.000 0.960 64 Q CA -2.363 52.779 55.803 -1.101 0.000 0.809 64 Q CB 0.561 28.972 28.738 -0.545 0.000 1.462 64 Q HN -0.103 nan 8.270 nan 0.000 0.392 65 P HA 0.084 nan 4.420 nan 0.000 0.268 65 P C -0.859 176.352 177.300 -0.147 0.000 1.208 65 P CA 0.126 63.094 63.100 -0.220 0.000 0.777 65 P CB 0.441 32.083 31.700 -0.097 0.000 0.875 66 L N 1.578 122.786 121.223 -0.025 0.000 2.330 66 L HA 0.500 4.827 4.340 -0.021 0.000 0.271 66 L C 0.227 177.124 176.870 0.045 0.000 1.013 66 L CA -0.667 54.184 54.840 0.019 0.000 0.816 66 L CB 1.506 43.624 42.059 0.098 0.000 1.287 66 L HN 0.277 nan 8.230 nan 0.000 0.435 67 D N 0.880 121.315 120.400 0.058 0.000 2.440 67 D HA 0.190 4.818 4.640 -0.021 0.000 0.239 67 D C 0.680 177.017 176.300 0.062 0.000 1.084 67 D CA -0.439 53.589 54.000 0.046 0.000 0.843 67 D CB 1.412 42.227 40.800 0.024 0.000 1.097 67 D HN 0.374 nan 8.370 nan 0.000 0.531 68 R N 2.503 123.038 120.500 0.058 0.000 2.152 68 R HA -0.122 4.205 4.340 -0.021 0.000 0.232 68 R C 0.568 176.879 176.300 0.017 0.000 1.117 68 R CA 1.236 57.366 56.100 0.050 0.000 0.981 68 R CB 0.371 30.698 30.300 0.045 0.000 0.870 68 R HN 0.368 nan 8.270 nan 0.000 0.451 69 E N -0.388 119.819 120.200 0.013 0.000 2.427 69 E HA -0.002 4.336 4.350 -0.021 0.000 0.196 69 E C 1.305 177.901 176.600 -0.007 0.000 1.028 69 E CA 0.859 57.259 56.400 -0.000 0.000 0.864 69 E CB 0.245 29.946 29.700 0.002 0.000 0.813 69 E HN 0.409 nan 8.360 nan 0.000 0.514 70 A N 0.182 123.001 122.820 -0.002 0.000 1.859 70 A HA 0.214 4.522 4.320 -0.021 0.000 0.212 70 A C 0.758 178.313 177.584 -0.049 0.000 1.238 70 A CA 0.560 52.589 52.037 -0.013 0.000 0.613 70 A CB 0.331 19.334 19.000 0.005 0.000 0.904 70 A HN 0.143 nan 8.150 nan 0.000 0.457 71 I N -1.371 119.161 120.570 -0.065 0.000 2.468 71 I HA 0.431 4.589 4.170 -0.021 0.000 0.285 71 I C 0.605 176.638 176.117 -0.139 0.000 1.039 71 I CA -0.354 60.824 61.300 -0.205 0.000 1.074 71 I CB 2.189 39.883 38.000 -0.510 0.000 1.228 71 I HN 0.213 nan 8.210 nan 0.000 0.436 72 A N 5.310 128.060 122.820 -0.117 0.000 2.169 72 A HA 0.191 4.499 4.320 -0.021 0.000 0.210 72 A C 0.745 178.313 177.584 -0.026 0.000 1.168 72 A CA 0.622 52.638 52.037 -0.034 0.000 0.813 72 A CB 0.246 19.230 19.000 -0.027 0.000 0.861 72 A HN 0.656 nan 8.150 nan 0.000 0.481 73 K N -0.520 119.806 120.400 -0.123 0.000 2.581 73 K HA 0.511 4.819 4.320 -0.021 0.000 0.249 73 K C -2.117 174.381 176.600 -0.169 0.000 0.966 73 K CA -0.524 55.723 56.287 -0.068 0.000 0.811 73 K CB 1.028 33.498 32.500 -0.049 0.000 1.223 73 K HN 0.141 nan 8.250 nan 0.000 0.438 74 Y N 3.852 124.143 120.300 -0.015 0.000 2.360 74 Y HA 0.464 5.002 4.550 -0.019 0.000 0.337 74 Y C 0.134 175.976 175.900 -0.096 0.000 1.039 74 Y CA -0.978 57.105 58.100 -0.028 0.000 1.109 74 Y CB 1.474 39.912 38.460 -0.036 0.000 1.201 74 Y HN 0.296 nan 8.280 nan 0.000 0.458 75 I N 5.721 126.341 120.570 0.083 0.000 2.390 75 I HA 0.354 4.512 4.170 -0.021 0.000 0.283 75 I C -0.670 175.452 176.117 0.008 0.000 1.016 75 I CA -0.393 60.897 61.300 -0.017 0.000 1.151 75 I CB 0.610 38.611 38.000 0.001 0.000 1.293 75 I HN 0.515 nan 8.210 nan 0.000 0.458 76 L N 5.838 126.992 121.223 -0.116 0.000 2.286 76 L HA 0.585 4.913 4.340 -0.021 0.000 0.265 76 L C -1.201 175.517 176.870 -0.254 0.000 1.012 76 L CA -1.012 53.801 54.840 -0.045 0.000 0.818 76 L CB 1.858 43.878 42.059 -0.064 0.000 1.337 76 L HN 0.296 nan 8.230 nan 0.000 0.438 77 Y N -0.535 119.731 120.300 -0.058 0.000 2.425 77 Y HA 0.379 4.916 4.550 -0.020 0.000 0.344 77 Y C 0.137 175.943 175.900 -0.157 0.000 0.969 77 Y CA -0.738 57.255 58.100 -0.177 0.000 1.052 77 Y CB 2.387 40.733 38.460 -0.191 0.000 1.215 77 Y HN 0.537 nan 8.280 nan 0.000 0.451 78 S N 2.465 118.030 115.700 -0.224 0.000 2.578 78 S HA 0.568 5.026 4.470 -0.021 0.000 0.283 78 S C -1.042 173.458 174.600 -0.167 0.000 1.195 78 S CA -0.731 57.414 58.200 -0.091 0.000 1.050 78 S CB 0.940 64.063 63.200 -0.128 0.000 1.012 78 S HN 0.673 nan 8.310 nan 0.000 0.511 79 H N 0.152 119.386 119.070 0.273 0.000 2.690 79 H HA 0.673 5.216 4.556 -0.021 0.000 0.368 79 H C -0.872 174.692 175.328 0.394 0.000 1.150 79 H CA -0.860 55.389 56.048 0.334 0.000 1.174 79 H CB 2.152 32.032 29.762 0.197 0.000 1.684 79 H HN 0.906 nan 8.280 nan 0.000 0.538 80 A N 2.897 125.971 122.820 0.424 0.000 2.340 80 A HA 0.527 4.834 4.320 -0.021 0.000 0.297 80 A C -0.843 176.757 177.584 0.027 0.000 1.195 80 A CA -0.556 51.518 52.037 0.062 0.000 0.769 80 A CB 0.700 19.631 19.000 -0.114 0.000 1.163 80 A HN 0.339 nan 8.150 nan 0.000 0.472 81 V N 2.702 122.623 119.914 0.011 0.000 2.495 81 V HA 0.538 4.645 4.120 -0.021 0.000 0.298 81 V C 0.833 176.976 176.094 0.081 0.000 1.031 81 V CA -0.278 62.054 62.300 0.053 0.000 0.871 81 V CB 1.752 33.616 31.823 0.069 0.000 0.988 81 V HN 1.111 nan 8.190 nan 0.000 0.432 82 S N 3.061 118.794 115.700 0.055 0.000 2.606 82 S HA 0.099 4.556 4.470 -0.021 0.000 0.257 82 S C 1.450 176.137 174.600 0.144 0.000 1.327 82 S CA 0.231 58.485 58.200 0.089 0.000 0.984 82 S CB 0.982 64.203 63.200 0.035 0.000 0.941 82 S HN 1.095 nan 8.310 nan 0.000 0.576 83 S N 0.690 116.502 115.700 0.186 0.000 2.428 83 S HA -0.054 4.404 4.470 -0.021 0.000 0.230 83 S C 1.303 175.907 174.600 0.007 0.000 1.014 83 S CA 0.628 58.908 58.200 0.133 0.000 0.957 83 S CB -0.750 62.597 63.200 0.246 0.000 0.784 83 S HN 0.717 nan 8.310 nan 0.000 0.499 84 N N 1.605 120.317 118.700 0.021 0.000 2.494 84 N HA 0.169 4.897 4.740 -0.021 0.000 0.182 84 N C 1.222 176.725 175.510 -0.012 0.000 1.076 84 N CA 0.929 53.979 53.050 -0.000 0.000 0.908 84 N CB 0.141 38.632 38.487 0.007 0.000 0.967 84 N HN 0.725 nan 8.380 nan 0.000 0.449 85 G N -0.460 108.332 108.800 -0.012 0.000 2.168 85 G HA2 -0.175 3.772 3.960 -0.021 0.000 0.197 85 G HA3 -0.175 3.772 3.960 -0.021 0.000 0.197 85 G C -0.448 174.452 174.900 -0.001 0.000 0.997 85 G CA -0.441 44.647 45.100 -0.019 0.000 0.658 85 G HN 0.157 nan 8.290 nan 0.000 0.513 86 E N 0.523 120.728 120.200 0.009 0.000 2.197 86 E HA 0.634 4.972 4.350 -0.021 0.000 0.281 86 E C 0.632 177.249 176.600 0.028 0.000 0.995 86 E CA 0.127 56.537 56.400 0.016 0.000 0.808 86 E CB 1.521 31.228 29.700 0.011 0.000 1.093 86 E HN 0.779 nan 8.360 nan 0.000 0.394 87 A N 2.495 125.342 122.820 0.045 0.000 2.522 87 A HA 0.112 4.420 4.320 -0.021 0.000 0.256 87 A C 1.183 178.793 177.584 0.043 0.000 1.086 87 A CA -0.030 52.050 52.037 0.072 0.000 0.763 87 A CB -0.132 18.933 19.000 0.109 0.000 1.024 87 A HN 0.484 nan 8.150 nan 0.000 0.502 88 V N -0.218 119.706 119.914 0.017 0.000 3.647 88 V HA 0.595 4.702 4.120 -0.021 0.000 0.279 88 V C 0.653 176.717 176.094 -0.051 0.000 1.314 88 V CA 0.741 63.023 62.300 -0.031 0.000 1.125 88 V CB -1.321 30.457 31.823 -0.075 0.000 0.907 88 V HN 1.583 nan 8.190 nan 0.000 0.434 89 A N -0.503 122.327 122.820 0.016 0.000 2.612 89 A HA 0.617 4.925 4.320 -0.021 0.000 0.293 89 A C -1.306 176.444 177.584 0.278 0.000 1.075 89 A CA -0.671 51.405 52.037 0.066 0.000 0.680 89 A CB 1.005 19.871 19.000 -0.223 0.000 1.279 89 A HN 0.193 nan 8.150 nan 0.000 0.411 90 D N 1.624 122.232 120.400 0.346 0.000 2.399 90 D HA 0.335 4.962 4.640 -0.021 0.000 0.241 90 D C -2.363 174.145 176.300 0.347 0.000 1.133 90 D CA -0.314 53.865 54.000 0.297 0.000 0.890 90 D CB 0.325 41.255 40.800 0.217 0.000 1.201 90 D HN 0.140 nan 8.370 nan 0.000 0.432 91 P HA -0.008 nan 4.420 nan 0.000 0.264 91 P C -0.248 176.889 177.300 -0.271 0.000 1.183 91 P CA 0.271 63.239 63.100 -0.220 0.000 0.763 91 P CB 0.443 31.944 31.700 -0.333 0.000 0.807 92 M N 2.874 122.018 119.600 -0.760 0.000 2.149 92 M HA 0.192 4.660 4.480 -0.021 0.000 0.342 92 M C 0.182 176.068 176.300 -0.691 0.000 1.068 92 M CA -0.637 54.086 55.300 -0.963 0.000 0.991 92 M CB 0.732 32.147 32.600 -1.977 0.000 1.596 92 M HN 0.303 nan 8.290 nan 0.000 0.439 93 E N 5.047 124.854 120.200 -0.654 0.000 2.376 93 E HA 0.198 4.536 4.350 -0.021 0.000 0.266 93 E C -1.476 174.769 176.600 -0.592 0.000 1.009 93 E CA 0.067 55.889 56.400 -0.962 0.000 0.902 93 E CB 0.653 29.938 29.700 -0.692 0.000 0.972 93 E HN 0.678 nan 8.360 nan 0.000 0.439 94 I N 4.961 125.198 120.570 -0.556 0.000 2.418 94 I HA 0.205 4.363 4.170 -0.021 0.000 0.287 94 I C -0.859 175.083 176.117 -0.292 0.000 1.008 94 I CA -0.953 60.133 61.300 -0.356 0.000 1.104 94 I CB 1.906 39.717 38.000 -0.314 0.000 1.264 94 I HN 0.277 nan 8.210 nan 0.000 0.438 95 V N 7.592 127.376 119.914 -0.216 0.000 2.370 95 V HA 0.444 4.552 4.120 -0.021 0.000 0.283 95 V C 0.015 176.030 176.094 -0.132 0.000 1.023 95 V CA -0.426 61.783 62.300 -0.152 0.000 0.857 95 V CB 1.556 33.310 31.823 -0.115 0.000 0.985 95 V HN 0.466 nan 8.190 nan 0.000 0.443 96 I N 3.915 124.414 120.570 -0.119 0.000 2.330 96 I HA 0.337 4.495 4.170 -0.021 0.000 0.289 96 I C 0.315 176.457 176.117 0.042 0.000 1.001 96 I CA -0.105 61.134 61.300 -0.101 0.000 1.193 96 I CB 1.718 39.522 38.000 -0.327 0.000 1.345 96 I HN 0.479 nan 8.210 nan 0.000 0.461 97 T N 5.965 120.541 114.554 0.036 0.000 2.743 97 T HA 0.302 4.639 4.350 -0.021 0.000 0.293 97 T C 0.083 174.846 174.700 0.104 0.000 0.945 97 T CA -0.393 61.742 62.100 0.058 0.000 1.030 97 T CB 1.122 70.004 68.868 0.023 0.000 0.912 97 T HN 0.180 nan 8.240 nan 0.000 0.483 98 V N 5.307 125.304 119.914 0.138 0.000 2.385 98 V HA 0.333 4.440 4.120 -0.021 0.000 0.269 98 V C 1.043 177.191 176.094 0.090 0.000 1.043 98 V CA -0.817 61.576 62.300 0.155 0.000 0.906 98 V CB 0.700 32.650 31.823 0.211 0.000 0.995 98 V HN 1.061 nan 8.190 nan 0.000 0.467 99 T N 0.737 115.338 114.554 0.078 0.000 2.909 99 T HA 0.399 4.737 4.350 -0.021 0.000 0.286 99 T C -0.350 174.379 174.700 0.048 0.000 1.002 99 T CA -0.760 61.371 62.100 0.051 0.000 1.074 99 T CB 1.488 70.381 68.868 0.042 0.000 0.984 99 T HN 0.582 nan 8.240 nan 0.000 0.495 100 D N 1.232 121.651 120.400 0.032 0.000 2.345 100 D HA 0.224 4.851 4.640 -0.021 0.000 0.247 100 D C -0.232 176.085 176.300 0.029 0.000 1.108 100 D CA -0.033 53.983 54.000 0.027 0.000 0.894 100 D CB 0.685 41.492 40.800 0.012 0.000 1.203 100 D HN 0.360 nan 8.370 nan 0.000 0.430 101 Q N 1.862 121.679 119.800 0.029 0.000 2.301 101 Q HA 0.256 4.583 4.340 -0.021 0.000 0.267 101 Q C -0.611 175.402 176.000 0.022 0.000 1.035 101 Q CA -0.794 55.026 55.803 0.027 0.000 0.856 101 Q CB 1.497 30.253 28.738 0.030 0.000 1.337 101 Q HN 0.400 nan 8.270 nan 0.000 0.450 102 N N 2.306 121.018 118.700 0.020 0.000 2.895 102 N HA -0.023 4.705 4.740 -0.021 0.000 0.277 102 N C -0.608 174.910 175.510 0.012 0.000 1.185 102 N CA 0.058 53.117 53.050 0.015 0.000 1.106 102 N CB 0.096 38.594 38.487 0.017 0.000 1.422 102 N HN 0.380 nan 8.380 nan 0.000 0.521 103 D N -0.292 120.115 120.400 0.011 0.000 2.440 103 D HA 0.096 4.723 4.640 -0.021 0.000 0.216 103 D C -0.620 175.684 176.300 0.007 0.000 1.150 103 D CA -0.148 53.858 54.000 0.011 0.000 0.832 103 D CB -0.237 40.571 40.800 0.014 0.000 0.992 103 D HN 0.149 nan 8.370 nan 0.000 0.502 104 N N 0.975 119.677 118.700 0.002 0.000 2.296 104 N HA 0.287 5.014 4.740 -0.021 0.000 0.294 104 N C -0.397 175.108 175.510 -0.009 0.000 1.033 104 N CA -0.561 52.488 53.050 -0.002 0.000 0.839 104 N CB 2.343 40.828 38.487 -0.004 0.000 1.395 104 N HN -0.023 nan 8.380 nan 0.000 0.479 105 R N 1.272 121.768 120.500 -0.007 0.000 2.531 105 R HA 0.365 4.692 4.340 -0.021 0.000 0.273 105 R C -2.198 174.082 176.300 -0.034 0.000 1.070 105 R CA -1.344 54.746 56.100 -0.016 0.000 1.112 105 R CB -0.068 30.232 30.300 0.001 0.000 1.049 105 R HN 0.258 nan 8.270 nan 0.000 0.508 106 P HA -0.038 nan 4.420 nan 0.000 0.269 106 P C -0.830 176.414 177.300 -0.094 0.000 1.217 106 P CA 0.212 63.241 63.100 -0.118 0.000 0.783 106 P CB 0.535 32.106 31.700 -0.215 0.000 0.898 107 E N 0.866 121.008 120.200 -0.097 0.000 2.241 107 E HA 0.409 4.746 4.350 -0.021 0.000 0.263 107 E C -1.419 175.181 176.600 -0.000 0.000 0.882 107 E CA -0.635 55.756 56.400 -0.014 0.000 0.769 107 E CB 0.290 30.004 29.700 0.023 0.000 1.185 107 E HN 0.104 nan 8.360 nan 0.000 0.415 108 F N 2.092 122.127 119.950 0.142 0.000 2.484 108 F HA 0.074 4.589 4.527 -0.021 0.000 0.360 108 F C 2.081 177.981 175.800 0.166 0.000 1.101 108 F CA 0.689 58.830 58.000 0.235 0.000 1.251 108 F CB 1.132 40.323 39.000 0.319 0.000 1.132 108 F HN 0.631 nan 8.300 nan 0.000 0.570 109 T N -0.621 114.176 114.554 0.405 0.000 2.915 109 T HA -0.070 4.267 4.350 -0.021 0.000 0.269 109 T C 0.502 175.205 174.700 0.006 0.000 1.071 109 T CA 0.907 63.123 62.100 0.194 0.000 1.132 109 T CB -0.165 68.832 68.868 0.214 0.000 0.878 109 T HN 0.606 nan 8.240 nan 0.000 0.479 110 Q N -0.445 119.224 119.800 -0.219 0.000 2.413 110 Q HA 0.421 4.749 4.340 -0.021 0.000 0.276 110 Q C 0.509 176.272 176.000 -0.395 0.000 1.099 110 Q CA -0.686 54.792 55.803 -0.542 0.000 0.814 110 Q CB 2.429 30.460 28.738 -1.179 0.000 1.379 110 Q HN 0.207 nan 8.270 nan 0.000 0.436 111 E N 0.031 120.077 120.200 -0.256 0.000 2.046 111 E HA -0.041 4.297 4.350 -0.021 0.000 0.190 111 E C -0.220 176.269 176.600 -0.186 0.000 0.982 111 E CA 0.875 57.185 56.400 -0.150 0.000 0.800 111 E CB 0.545 30.191 29.700 -0.090 0.000 0.756 111 E HN 0.205 nan 8.360 nan 0.000 0.449 112 V N 1.875 121.644 119.914 -0.242 0.000 2.409 112 V HA 0.222 4.330 4.120 -0.021 0.000 0.290 112 V C -0.860 175.100 176.094 -0.224 0.000 1.017 112 V CA -0.587 61.618 62.300 -0.158 0.000 0.841 112 V CB 0.723 32.494 31.823 -0.086 0.000 1.003 112 V HN 0.038 nan 8.190 nan 0.000 0.426 113 F N 2.313 122.208 119.950 -0.091 0.000 2.412 113 F HA 0.479 4.994 4.527 -0.021 0.000 0.348 113 F C 0.886 176.640 175.800 -0.076 0.000 1.102 113 F CA -0.226 57.728 58.000 -0.076 0.000 1.196 113 F CB 0.833 39.777 39.000 -0.093 0.000 1.144 113 F HN 0.440 nan 8.300 nan 0.000 0.541 114 E N 1.032 121.297 120.200 0.108 0.000 2.183 114 E HA 0.683 5.021 4.350 -0.021 0.000 0.271 114 E C -0.140 176.481 176.600 0.034 0.000 0.919 114 E CA -0.774 55.653 56.400 0.044 0.000 0.781 114 E CB 2.141 31.851 29.700 0.018 0.000 1.140 114 E HN 0.800 nan 8.360 nan 0.000 0.402 115 G N 0.645 109.445 108.800 0.001 0.000 2.695 115 G HA2 0.592 4.539 3.960 -0.021 0.000 0.290 115 G HA3 0.592 4.539 3.960 -0.021 0.000 0.290 115 G C -1.114 173.783 174.900 -0.006 0.000 1.410 115 G CA -0.657 44.436 45.100 -0.012 0.000 0.844 115 G HN 0.464 nan 8.290 nan 0.000 0.478 116 S N -1.997 113.708 115.700 0.009 0.000 2.595 116 S HA 0.832 5.290 4.470 -0.021 0.000 0.281 116 S C -1.425 173.206 174.600 0.053 0.000 1.117 116 S CA -0.958 57.263 58.200 0.036 0.000 0.873 116 S CB 1.997 65.220 63.200 0.039 0.000 1.108 116 S HN 1.608 nan 8.310 nan 0.000 0.477 117 V N 0.558 120.525 119.914 0.089 0.000 2.808 117 V HA 0.774 4.882 4.120 -0.021 0.000 0.308 117 V C -0.240 175.911 176.094 0.094 0.000 1.099 117 V CA -0.515 61.849 62.300 0.106 0.000 0.920 117 V CB 1.602 33.537 31.823 0.186 0.000 1.014 117 V HN 1.540 nan 8.190 nan 0.000 0.425 118 A N 4.169 127.030 122.820 0.069 0.000 2.492 118 A HA 0.352 4.659 4.320 -0.021 0.000 0.254 118 A C 1.138 178.757 177.584 0.059 0.000 1.091 118 A CA 0.536 52.606 52.037 0.056 0.000 0.768 118 A CB 0.126 19.149 19.000 0.039 0.000 1.028 118 A HN 1.192 nan 8.150 nan 0.000 0.498 119 E N 2.996 123.231 120.200 0.059 0.000 2.171 119 E HA -0.176 4.162 4.350 -0.021 0.000 0.197 119 E C 1.303 177.924 176.600 0.034 0.000 0.997 119 E CA 1.382 57.816 56.400 0.057 0.000 0.810 119 E CB -0.264 29.472 29.700 0.059 0.000 0.738 119 E HN 0.647 nan 8.360 nan 0.000 0.467 120 G N 0.889 109.706 108.800 0.027 0.000 2.920 120 G HA2 0.244 4.191 3.960 -0.021 0.000 0.208 120 G HA3 0.244 4.191 3.960 -0.021 0.000 0.208 120 G C 0.511 175.419 174.900 0.013 0.000 1.159 120 G CA 0.037 45.148 45.100 0.017 0.000 0.784 120 G HN 0.455 nan 8.290 nan 0.000 0.535 121 A N 0.695 123.525 122.820 0.016 0.000 2.546 121 A HA 0.432 4.740 4.320 -0.021 0.000 0.243 121 A C 0.860 178.444 177.584 -0.001 0.000 1.063 121 A CA -0.023 52.022 52.037 0.013 0.000 0.757 121 A CB 0.078 19.094 19.000 0.026 0.000 0.991 121 A HN 1.000 nan 8.150 nan 0.000 0.503 122 V N 1.173 121.086 119.914 -0.001 0.000 2.715 122 V HA 0.375 4.482 4.120 -0.021 0.000 0.299 122 V C -2.427 173.657 176.094 -0.018 0.000 1.054 122 V CA -2.008 60.287 62.300 -0.009 0.000 1.077 122 V CB 0.028 31.848 31.823 -0.006 0.000 0.972 122 V HN 0.727 nan 8.190 nan 0.000 0.484 123 P HA 0.260 nan 4.420 nan 0.000 0.263 123 P C 0.988 178.275 177.300 -0.021 0.000 1.175 123 P CA 1.828 64.904 63.100 -0.039 0.000 0.761 123 P CB 0.529 32.201 31.700 -0.047 0.000 0.794 124 G N 1.326 110.118 108.800 -0.014 0.000 2.176 124 G HA2 -0.197 3.751 3.960 -0.021 0.000 0.232 124 G HA3 -0.197 3.751 3.960 -0.021 0.000 0.232 124 G C 0.215 175.120 174.900 0.008 0.000 0.986 124 G CA -0.120 44.979 45.100 -0.002 0.000 0.643 124 G HN 0.591 nan 8.290 nan 0.000 0.522 125 T N 2.410 116.971 114.554 0.012 0.000 2.814 125 T HA 0.501 4.838 4.350 -0.021 0.000 0.297 125 T C 0.738 175.460 174.700 0.036 0.000 0.956 125 T CA 0.504 62.617 62.100 0.022 0.000 1.123 125 T CB 1.320 70.203 68.868 0.025 0.000 0.902 125 T HN 0.312 nan 8.240 nan 0.000 0.528 126 S N 2.500 118.215 115.700 0.026 0.000 2.549 126 S HA 0.120 4.578 4.470 -0.021 0.000 0.283 126 S C 1.304 175.921 174.600 0.028 0.000 1.320 126 S CA -0.751 57.462 58.200 0.021 0.000 1.058 126 S CB 0.853 64.056 63.200 0.005 0.000 0.882 126 S HN 0.543 nan 8.310 nan 0.000 0.498 127 V N 3.298 123.226 119.914 0.023 0.000 2.806 127 V HA 0.325 4.433 4.120 -0.021 0.000 0.239 127 V C 0.387 176.465 176.094 -0.026 0.000 1.113 127 V CA 0.840 63.149 62.300 0.015 0.000 1.137 127 V CB -0.327 31.507 31.823 0.019 0.000 0.865 127 V HN 0.938 nan 8.190 nan 0.000 0.482 128 M N -1.495 118.070 119.600 -0.058 0.000 3.069 128 M HA 0.504 4.972 4.480 -0.021 0.000 0.274 128 M C -1.612 174.613 176.300 -0.125 0.000 1.146 128 M CA -0.792 54.462 55.300 -0.078 0.000 0.807 128 M CB 2.235 34.782 32.600 -0.089 0.000 1.621 128 M HN -0.133 nan 8.290 nan 0.000 0.521 129 K N 1.766 122.076 120.400 -0.150 0.000 2.443 129 K HA 0.757 5.065 4.320 -0.021 0.000 0.252 129 K C -1.461 174.890 176.600 -0.415 0.000 0.933 129 K CA -0.758 55.390 56.287 -0.230 0.000 0.792 129 K CB 2.590 35.003 32.500 -0.145 0.000 1.185 129 K HN 0.753 nan 8.250 nan 0.000 0.425 130 V N 0.092 119.627 119.914 -0.633 0.000 2.769 130 V HA 0.829 4.937 4.120 -0.021 0.000 0.312 130 V C -0.656 175.040 176.094 -0.664 0.000 1.058 130 V CA -0.499 61.137 62.300 -1.107 0.000 0.952 130 V CB 1.463 32.641 31.823 -1.075 0.000 1.019 130 V HN 0.862 nan 8.190 nan 0.000 0.445 131 S N 1.577 117.121 115.700 -0.260 0.000 2.541 131 S HA 0.962 5.419 4.470 -0.021 0.000 0.271 131 S C -0.646 174.146 174.600 0.321 0.000 1.133 131 S CA -0.161 58.081 58.200 0.070 0.000 0.876 131 S CB 1.585 64.846 63.200 0.102 0.000 1.105 131 S HN 2.399 nan 8.310 nan 0.000 0.470 132 A N 1.481 124.422 122.820 0.201 0.000 2.515 132 A HA 0.928 5.235 4.320 -0.021 0.000 0.298 132 A C -0.097 177.487 177.584 0.000 0.000 1.059 132 A CA -0.462 51.558 52.037 -0.028 0.000 0.698 132 A CB 1.453 20.169 19.000 -0.473 0.000 1.289 132 A HN 1.689 nan 8.150 nan 0.000 0.404 133 T N -1.262 113.279 114.554 -0.021 0.000 2.950 133 T HA 0.742 5.080 4.350 -0.021 0.000 0.288 133 T C -1.138 173.531 174.700 -0.052 0.000 1.035 133 T CA -0.534 61.556 62.100 -0.018 0.000 1.028 133 T CB 1.912 70.785 68.868 0.009 0.000 1.109 133 T HN 0.582 nan 8.240 nan 0.000 0.514 134 D N -0.021 120.354 120.400 -0.043 0.000 2.936 134 D HA 0.461 5.089 4.640 -0.021 0.000 0.238 134 D C 0.605 176.889 176.300 -0.027 0.000 1.248 134 D CA -0.654 53.319 54.000 -0.045 0.000 0.903 134 D CB 2.100 42.863 40.800 -0.062 0.000 1.544 134 D HN 0.681 nan 8.370 nan 0.000 0.543 135 A N 3.694 126.502 122.820 -0.019 0.000 2.168 135 A HA 0.012 4.319 4.320 -0.021 0.000 0.215 135 A C 0.828 178.404 177.584 -0.012 0.000 1.152 135 A CA 0.610 52.639 52.037 -0.012 0.000 0.716 135 A CB 0.017 19.013 19.000 -0.007 0.000 0.794 135 A HN 0.538 nan 8.150 nan 0.000 0.465 136 D N 0.154 120.545 120.400 -0.014 0.000 2.414 136 D HA 0.113 4.740 4.640 -0.021 0.000 0.259 136 D C -0.455 175.834 176.300 -0.019 0.000 1.269 136 D CA -0.140 53.853 54.000 -0.012 0.000 1.028 136 D CB 0.201 40.996 40.800 -0.007 0.000 1.093 136 D HN 0.100 nan 8.370 nan 0.000 0.545 137 D N 0.656 121.044 120.400 -0.020 0.000 2.402 137 D HA -0.018 4.610 4.640 -0.021 0.000 0.235 137 D C 0.481 176.749 176.300 -0.053 0.000 1.226 137 D CA -0.224 53.758 54.000 -0.031 0.000 0.918 137 D CB 0.065 40.850 40.800 -0.026 0.000 1.043 137 D HN 0.228 nan 8.370 nan 0.000 0.506 138 D N 2.015 122.384 120.400 -0.052 0.000 2.349 138 D HA -0.080 4.548 4.640 -0.021 0.000 0.224 138 D C 1.376 177.623 176.300 -0.089 0.000 1.029 138 D CA 0.016 53.975 54.000 -0.069 0.000 0.879 138 D CB 0.613 41.384 40.800 -0.048 0.000 0.906 138 D HN 0.229 nan 8.370 nan 0.000 0.528 139 V N 1.381 121.248 119.914 -0.078 0.000 2.492 139 V HA -0.073 4.035 4.120 -0.021 0.000 0.241 139 V C 1.827 177.857 176.094 -0.106 0.000 1.041 139 V CA 1.050 63.303 62.300 -0.078 0.000 1.057 139 V CB -0.199 31.592 31.823 -0.052 0.000 0.711 139 V HN 0.181 nan 8.190 nan 0.000 0.468 140 N N -0.071 118.568 118.700 -0.101 0.000 2.322 140 N HA 0.057 4.784 4.740 -0.021 0.000 0.181 140 N C 0.829 176.248 175.510 -0.153 0.000 1.088 140 N CA 0.866 53.854 53.050 -0.104 0.000 0.885 140 N CB 0.843 39.295 38.487 -0.058 0.000 1.013 140 N HN 0.646 nan 8.380 nan 0.000 0.472 141 T N -2.825 111.619 114.554 -0.183 0.000 2.888 141 T HA 0.399 4.736 4.350 -0.021 0.000 0.288 141 T C 0.044 174.527 174.700 -0.361 0.000 1.063 141 T CA -0.611 61.368 62.100 -0.200 0.000 1.010 141 T CB 0.892 69.733 68.868 -0.046 0.000 1.214 141 T HN -0.032 nan 8.240 nan 0.000 0.533 142 Y N -0.003 120.288 120.300 -0.015 0.000 2.468 142 Y HA 0.324 4.861 4.550 -0.021 0.000 0.268 142 Y C 2.018 177.901 175.900 -0.029 0.000 1.177 142 Y CA -0.490 57.596 58.100 -0.023 0.000 1.265 142 Y CB -0.762 37.685 38.460 -0.022 0.000 1.103 142 Y HN 0.650 nan 8.280 nan 0.000 0.522 143 N N 0.499 119.245 118.700 0.076 0.000 2.519 143 N HA -0.067 4.660 4.740 -0.021 0.000 0.186 143 N C 1.300 176.814 175.510 0.007 0.000 1.062 143 N CA 0.720 53.793 53.050 0.038 0.000 0.910 143 N CB 0.071 38.570 38.487 0.021 0.000 0.958 143 N HN 0.288 nan 8.380 nan 0.000 0.445 144 A N 0.042 122.859 122.820 -0.005 0.000 2.606 144 A HA 0.571 4.878 4.320 -0.021 0.000 0.290 144 A C 0.187 177.750 177.584 -0.034 0.000 1.174 144 A CA -0.446 51.574 52.037 -0.028 0.000 0.958 144 A CB 0.380 19.360 19.000 -0.034 0.000 1.194 144 A HN 0.164 nan 8.150 nan 0.000 0.526 145 A N 0.848 123.665 122.820 -0.004 0.000 2.366 145 A HA 0.647 4.955 4.320 -0.021 0.000 0.322 145 A C -0.239 177.308 177.584 -0.061 0.000 1.397 145 A CA -0.191 51.849 52.037 0.005 0.000 0.984 145 A CB -0.463 18.610 19.000 0.122 0.000 1.149 145 A HN 0.409 nan 8.150 nan 0.000 0.540 146 I N 2.357 122.843 120.570 -0.140 0.000 2.342 146 I HA 0.431 4.589 4.170 -0.021 0.000 0.291 146 I C 0.707 176.612 176.117 -0.354 0.000 1.010 146 I CA 0.066 61.184 61.300 -0.302 0.000 1.308 146 I CB 1.708 39.431 38.000 -0.461 0.000 1.400 146 I HN 0.636 nan 8.210 nan 0.000 0.488 147 A N 6.824 129.446 122.820 -0.329 0.000 2.303 147 A HA 0.667 4.974 4.320 -0.021 0.000 0.320 147 A C -1.203 176.193 177.584 -0.314 0.000 1.192 147 A CA -0.364 51.526 52.037 -0.244 0.000 0.821 147 A CB 0.349 19.290 19.000 -0.098 0.000 1.188 147 A HN 0.564 nan 8.150 nan 0.000 0.492 148 Y N 1.213 121.521 120.300 0.014 0.000 2.310 148 Y HA 0.578 5.116 4.550 -0.020 0.000 0.326 148 Y C 1.162 177.091 175.900 0.048 0.000 1.151 148 Y CA 0.195 58.325 58.100 0.050 0.000 1.195 148 Y CB 1.915 40.407 38.460 0.053 0.000 1.210 148 Y HN 0.762 nan 8.280 nan 0.000 0.483 149 T N -0.241 114.443 114.554 0.218 0.000 2.883 149 T HA 0.678 5.015 4.350 -0.021 0.000 0.301 149 T C -0.984 173.791 174.700 0.125 0.000 1.158 149 T CA -0.889 61.291 62.100 0.134 0.000 1.007 149 T CB 1.245 70.165 68.868 0.087 0.000 1.186 149 T HN 0.447 nan 8.240 nan 0.000 0.499 150 I N 2.478 123.099 120.570 0.084 0.000 2.315 150 I HA 0.269 4.426 4.170 -0.021 0.000 0.291 150 I C 1.055 177.208 176.117 0.059 0.000 1.006 150 I CA -0.734 60.605 61.300 0.064 0.000 1.265 150 I CB 1.726 39.760 38.000 0.057 0.000 1.387 150 I HN 0.529 nan 8.210 nan 0.000 0.475 151 V N 4.077 124.024 119.914 0.055 0.000 2.500 151 V HA -0.012 4.096 4.120 -0.021 0.000 0.243 151 V C 0.762 176.882 176.094 0.043 0.000 1.039 151 V CA 1.138 63.467 62.300 0.049 0.000 1.053 151 V CB 0.062 31.915 31.823 0.050 0.000 0.695 151 V HN 0.885 nan 8.190 nan 0.000 0.463 152 S N -0.976 114.750 115.700 0.043 0.000 2.565 152 S HA 0.545 5.003 4.470 -0.021 0.000 0.269 152 S C -1.240 173.397 174.600 0.062 0.000 1.153 152 S CA -0.689 57.539 58.200 0.046 0.000 0.835 152 S CB 2.392 65.614 63.200 0.037 0.000 1.122 152 S HN 0.263 nan 8.310 nan 0.000 0.462 153 Q N 0.822 120.669 119.800 0.078 0.000 2.323 153 Q HA 0.536 4.863 4.340 -0.021 0.000 0.271 153 Q C -2.285 173.786 176.000 0.118 0.000 1.048 153 Q CA -0.384 55.496 55.803 0.129 0.000 0.792 153 Q CB 1.944 30.780 28.738 0.164 0.000 1.280 153 Q HN 0.779 nan 8.270 nan 0.000 0.441 154 D N 5.261 125.738 120.400 0.129 0.000 2.696 154 D HA 0.458 5.086 4.640 -0.021 0.000 0.251 154 D C -2.548 173.750 176.300 -0.004 0.000 1.188 154 D CA -1.653 52.378 54.000 0.051 0.000 0.876 154 D CB 2.099 42.911 40.800 0.019 0.000 1.334 154 D HN 0.251 nan 8.370 nan 0.000 0.540 155 P HA 0.190 nan 4.420 nan 0.000 0.276 155 P C -0.301 176.978 177.300 -0.036 0.000 1.252 155 P CA -0.237 62.780 63.100 -0.139 0.000 0.802 155 P CB 0.827 32.324 31.700 -0.338 0.000 1.035 156 E N 0.130 120.292 120.200 -0.062 0.000 2.296 156 E HA 0.213 4.551 4.350 -0.021 0.000 0.196 156 E C -0.285 176.263 176.600 -0.086 0.000 1.143 156 E CA -0.004 56.384 56.400 -0.021 0.000 1.145 156 E CB -0.345 29.351 29.700 -0.007 0.000 1.215 156 E HN 0.317 nan 8.360 nan 0.000 0.447 157 L N 0.136 121.229 121.223 -0.217 0.000 2.409 157 L HA 0.313 4.640 4.340 -0.021 0.000 0.262 157 L C -1.725 174.930 176.870 -0.358 0.000 0.992 157 L CA -1.990 52.610 54.840 -0.400 0.000 0.817 157 L CB 2.399 44.021 42.059 -0.729 0.000 1.350 157 L HN -0.126 nan 8.230 nan 0.000 0.411 158 P HA -0.068 nan 4.420 nan 0.000 0.221 158 P C -0.089 176.979 177.300 -0.387 0.000 1.150 158 P CA 1.220 64.148 63.100 -0.287 0.000 0.800 158 P CB 0.221 31.712 31.700 -0.347 0.000 0.787 159 H N -2.057 116.992 119.070 -0.036 0.000 2.731 159 H HA 0.331 4.875 4.556 -0.021 0.000 0.368 159 H C 1.277 176.579 175.328 -0.044 0.000 1.168 159 H CA -0.885 55.137 56.048 -0.044 0.000 1.181 159 H CB 2.156 31.882 29.762 -0.060 0.000 1.743 159 H HN -0.284 nan 8.280 nan 0.000 0.547 160 K N 0.785 121.248 120.400 0.106 0.000 2.057 160 K HA -0.032 4.275 4.320 -0.021 0.000 0.207 160 K C -0.201 176.424 176.600 0.041 0.000 1.049 160 K CA 1.169 57.489 56.287 0.054 0.000 0.931 160 K CB 0.220 32.744 32.500 0.040 0.000 0.714 160 K HN 0.494 nan 8.250 nan 0.000 0.440 161 N N 1.098 119.810 118.700 0.020 0.000 2.898 161 N HA 0.075 4.803 4.740 -0.021 0.000 0.245 161 N C -0.019 175.436 175.510 -0.090 0.000 1.185 161 N CA -0.114 52.930 53.050 -0.011 0.000 0.879 161 N CB 1.404 39.884 38.487 -0.012 0.000 1.157 161 N HN 0.146 nan 8.380 nan 0.000 0.503 162 M N -0.002 119.479 119.600 -0.198 0.000 2.349 162 M HA 0.177 4.645 4.480 -0.021 0.000 0.266 162 M C 0.016 175.878 176.300 -0.730 0.000 1.076 162 M CA 0.950 55.922 55.300 -0.547 0.000 1.126 162 M CB -0.433 31.581 32.600 -0.976 0.000 1.392 162 M HN 0.164 nan 8.290 nan 0.000 0.440 163 F N -1.492 118.384 119.950 -0.122 0.000 2.620 163 F HA 0.562 5.077 4.527 -0.021 0.000 0.320 163 F C 0.379 176.144 175.800 -0.059 0.000 1.069 163 F CA -0.895 57.047 58.000 -0.096 0.000 0.953 163 F CB 1.694 40.628 39.000 -0.111 0.000 1.322 163 F HN -0.345 nan 8.300 nan 0.000 0.479 164 T N 0.504 115.158 114.554 0.167 0.000 2.883 164 T HA 0.662 5.000 4.350 -0.021 0.000 0.296 164 T C -1.963 172.776 174.700 0.065 0.000 1.117 164 T CA -0.606 61.547 62.100 0.088 0.000 1.006 164 T CB 1.822 70.718 68.868 0.047 0.000 1.191 164 T HN 0.532 nan 8.240 nan 0.000 0.508 165 V N 3.915 123.857 119.914 0.047 0.000 2.604 165 V HA 0.566 4.674 4.120 -0.021 0.000 0.305 165 V C -0.201 175.919 176.094 0.042 0.000 1.043 165 V CA -1.000 61.314 62.300 0.024 0.000 0.888 165 V CB 1.781 33.618 31.823 0.024 0.000 0.995 165 V HN 0.929 nan 8.190 nan 0.000 0.429 166 N N 5.483 124.197 118.700 0.024 0.000 2.452 166 N HA 0.092 4.820 4.740 -0.021 0.000 0.266 166 N C 1.330 176.906 175.510 0.109 0.000 1.175 166 N CA 0.188 53.266 53.050 0.045 0.000 0.945 166 N CB 1.027 39.526 38.487 0.021 0.000 1.063 166 N HN 0.851 nan 8.380 nan 0.000 0.472 167 R N 2.960 123.530 120.500 0.116 0.000 2.152 167 R HA -0.083 4.245 4.340 -0.021 0.000 0.232 167 R C 0.056 176.479 176.300 0.204 0.000 1.117 167 R CA 1.099 57.294 56.100 0.158 0.000 0.981 167 R CB 0.045 30.392 30.300 0.078 0.000 0.870 167 R HN 0.411 nan 8.270 nan 0.000 0.451 168 D N 0.889 121.383 120.400 0.156 0.000 2.149 168 D HA -0.082 4.545 4.640 -0.021 0.000 0.206 168 D C 1.904 178.340 176.300 0.227 0.000 0.967 168 D CA 2.153 56.245 54.000 0.153 0.000 0.848 168 D CB -0.116 40.734 40.800 0.083 0.000 0.998 168 D HN 0.458 nan 8.370 nan 0.000 0.474 169 T N -3.062 111.573 114.554 0.135 0.000 3.044 169 T HA 0.307 4.644 4.350 -0.021 0.000 0.250 169 T C 1.693 176.312 174.700 -0.136 0.000 1.081 169 T CA 0.857 62.982 62.100 0.042 0.000 1.040 169 T CB 0.481 69.351 68.868 0.004 0.000 0.962 169 T HN 0.198 nan 8.240 nan 0.000 0.506 170 G N 1.141 109.787 108.800 -0.256 0.000 2.175 170 G HA2 -0.253 3.695 3.960 -0.021 0.000 0.265 170 G HA3 -0.253 3.695 3.960 -0.021 0.000 0.265 170 G C 0.138 174.815 174.900 -0.371 0.000 0.979 170 G CA 0.167 44.851 45.100 -0.694 0.000 0.663 170 G HN 0.736 nan 8.290 nan 0.000 0.533 171 V N 1.723 121.521 119.914 -0.194 0.000 2.479 171 V HA 0.300 4.408 4.120 -0.021 0.000 0.281 171 V C 1.145 177.179 176.094 -0.100 0.000 1.031 171 V CA 0.141 62.363 62.300 -0.131 0.000 1.038 171 V CB 0.944 32.725 31.823 -0.069 0.000 0.981 171 V HN 0.323 nan 8.190 nan 0.000 0.478 172 I N 4.798 125.301 120.570 -0.112 0.000 2.342 172 I HA 0.340 4.498 4.170 -0.021 0.000 0.291 172 I C 0.463 176.581 176.117 0.002 0.000 1.010 172 I CA 0.456 61.715 61.300 -0.068 0.000 1.308 172 I CB 1.249 39.160 38.000 -0.147 0.000 1.400 172 I HN 0.587 nan 8.210 nan 0.000 0.488 173 S N 4.330 120.073 115.700 0.071 0.000 2.600 173 S HA 0.460 4.918 4.470 -0.021 0.000 0.300 173 S C -0.370 174.351 174.600 0.203 0.000 1.087 173 S CA -0.735 57.529 58.200 0.105 0.000 0.965 173 S CB 2.211 65.441 63.200 0.049 0.000 1.089 173 S HN 0.279 nan 8.310 nan 0.000 0.496 174 V N 2.935 122.937 119.914 0.147 0.000 2.540 174 V HA 0.024 4.132 4.120 -0.021 0.000 0.297 174 V C 0.963 177.017 176.094 -0.066 0.000 1.024 174 V CA 0.283 62.568 62.300 -0.025 0.000 1.105 174 V CB 0.406 32.193 31.823 -0.061 0.000 0.938 174 V HN 0.791 nan 8.190 nan 0.000 0.482 175 L N 5.026 126.164 121.223 -0.142 0.000 2.286 175 L HA 0.274 4.602 4.340 -0.021 0.000 0.203 175 L C 1.112 177.916 176.870 -0.111 0.000 1.068 175 L CA 1.576 56.360 54.840 -0.094 0.000 0.811 175 L CB 0.349 42.363 42.059 -0.075 0.000 0.989 175 L HN 0.935 nan 8.230 nan 0.000 0.467 176 T N -3.150 111.309 114.554 -0.160 0.000 2.841 176 T HA 0.572 4.910 4.350 -0.021 0.000 0.296 176 T C -0.158 174.479 174.700 -0.105 0.000 1.166 176 T CA -0.153 61.872 62.100 -0.125 0.000 1.007 176 T CB 1.184 69.968 68.868 -0.140 0.000 1.253 176 T HN 0.264 nan 8.240 nan 0.000 0.511 177 S N -0.628 115.046 115.700 -0.043 0.000 2.632 177 S HA 0.671 5.129 4.470 -0.021 0.000 0.267 177 S C 1.267 175.909 174.600 0.071 0.000 1.276 177 S CA 0.116 58.314 58.200 -0.004 0.000 0.998 177 S CB 0.478 63.684 63.200 0.009 0.000 0.953 177 S HN 2.435 nan 8.310 nan 0.000 0.547 178 G N -0.117 108.703 108.800 0.033 0.000 2.229 178 G HA2 -0.148 3.800 3.960 -0.021 0.000 0.189 178 G HA3 -0.148 3.800 3.960 -0.021 0.000 0.189 178 G C -0.088 174.823 174.900 0.019 0.000 1.000 178 G CA -0.328 44.790 45.100 0.030 0.000 0.663 178 G HN 0.745 nan 8.290 nan 0.000 0.493 179 L N 1.284 122.503 121.223 -0.006 0.000 2.525 179 L HA 0.444 4.772 4.340 -0.021 0.000 0.278 179 L C 0.182 177.108 176.870 0.094 0.000 1.218 179 L CA 0.765 55.638 54.840 0.056 0.000 0.878 179 L CB 0.693 42.756 42.059 0.005 0.000 1.127 179 L HN 0.339 nan 8.230 nan 0.000 0.492 180 D N 1.515 122.005 120.400 0.149 0.000 2.591 180 D HA 0.153 4.781 4.640 -0.021 0.000 0.222 180 D C 0.614 176.967 176.300 0.088 0.000 1.360 180 D CA -0.601 53.454 54.000 0.091 0.000 0.967 180 D CB 0.988 41.822 40.800 0.056 0.000 1.456 180 D HN 0.355 nan 8.370 nan 0.000 0.588 181 R N 2.297 122.837 120.500 0.068 0.000 2.103 181 R HA -0.163 4.164 4.340 -0.021 0.000 0.242 181 R C 1.138 177.433 176.300 -0.009 0.000 1.142 181 R CA 1.772 57.900 56.100 0.047 0.000 0.960 181 R CB 0.168 30.492 30.300 0.040 0.000 0.858 181 R HN 0.592 nan 8.270 nan 0.000 0.439 182 E N -0.689 119.492 120.200 -0.032 0.000 2.204 182 E HA -0.140 4.197 4.350 -0.021 0.000 0.195 182 E C 1.825 178.332 176.600 -0.154 0.000 0.990 182 E CA 1.430 57.787 56.400 -0.072 0.000 0.821 182 E CB 0.140 29.804 29.700 -0.061 0.000 0.750 182 E HN 0.316 nan 8.360 nan 0.000 0.477 183 S N -0.590 114.979 115.700 -0.219 0.000 2.398 183 S HA 0.044 4.501 4.470 -0.021 0.000 0.220 183 S C -0.142 173.953 174.600 -0.841 0.000 1.046 183 S CA 0.453 58.322 58.200 -0.551 0.000 0.953 183 S CB 0.238 63.112 63.200 -0.542 0.000 0.856 183 S HN 0.160 nan 8.310 nan 0.000 0.506 184 Y N 1.004 121.286 120.300 -0.030 0.000 2.475 184 Y HA 0.371 4.909 4.550 -0.020 0.000 0.343 184 Y C -2.355 173.499 175.900 -0.077 0.000 1.068 184 Y CA -2.257 55.776 58.100 -0.112 0.000 1.307 184 Y CB 1.095 39.432 38.460 -0.206 0.000 1.097 184 Y HN 0.099 nan 8.280 nan 0.000 0.530 185 P HA 0.018 nan 4.420 nan 0.000 0.229 185 P C -0.073 177.265 177.300 0.065 0.000 1.160 185 P CA 0.828 63.960 63.100 0.054 0.000 0.777 185 P CB 0.704 32.415 31.700 0.018 0.000 0.814 186 T N -0.276 114.260 114.554 -0.030 0.000 2.916 186 T HA 0.461 4.799 4.350 -0.021 0.000 0.298 186 T C -1.289 173.290 174.700 -0.201 0.000 1.031 186 T CA -0.212 61.877 62.100 -0.019 0.000 0.993 186 T CB 1.201 70.058 68.868 -0.018 0.000 1.045 186 T HN -0.198 nan 8.240 nan 0.000 0.454 187 Y N 0.920 121.267 120.300 0.078 0.000 2.393 187 Y HA 0.525 5.062 4.550 -0.021 0.000 0.341 187 Y C 0.645 176.544 175.900 -0.002 0.000 0.988 187 Y CA -0.805 57.336 58.100 0.068 0.000 1.078 187 Y CB 2.005 40.568 38.460 0.171 0.000 1.203 187 Y HN 0.487 nan 8.280 nan 0.000 0.453 188 T N 5.468 120.093 114.554 0.118 0.000 2.788 188 T HA 0.532 4.869 4.350 -0.021 0.000 0.296 188 T C -0.437 174.298 174.700 0.059 0.000 1.009 188 T CA -0.617 61.515 62.100 0.053 0.000 0.949 188 T CB -0.011 68.869 68.868 0.020 0.000 0.946 188 T HN 0.340 nan 8.240 nan 0.000 0.453 189 L N 2.892 124.124 121.223 0.015 0.000 2.322 189 L HA 0.646 4.974 4.340 -0.021 0.000 0.279 189 L C -0.126 176.732 176.870 -0.020 0.000 1.036 189 L CA -1.280 53.562 54.840 0.004 0.000 0.807 189 L CB 1.393 43.425 42.059 -0.046 0.000 1.226 189 L HN 0.265 nan 8.230 nan 0.000 0.433 190 V N 3.397 123.308 119.914 -0.006 0.000 2.383 190 V HA 0.297 4.404 4.120 -0.021 0.000 0.275 190 V C 0.167 176.250 176.094 -0.018 0.000 1.036 190 V CA -0.593 61.696 62.300 -0.019 0.000 0.889 190 V CB 1.584 33.411 31.823 0.007 0.000 0.985 190 V HN 0.541 nan 8.190 nan 0.000 0.459 191 V N 3.060 122.929 119.914 -0.075 0.000 2.630 191 V HA 0.734 4.841 4.120 -0.021 0.000 0.305 191 V C -0.530 175.629 176.094 0.108 0.000 1.046 191 V CA -0.612 61.672 62.300 -0.026 0.000 0.934 191 V CB 1.652 33.391 31.823 -0.140 0.000 1.003 191 V HN 0.914 nan 8.190 nan 0.000 0.451 192 Q N 2.436 122.416 119.800 0.300 0.000 2.375 192 Q HA 0.802 5.129 4.340 -0.021 0.000 0.271 192 Q C -1.016 175.240 176.000 0.426 0.000 1.074 192 Q CA -0.794 55.244 55.803 0.390 0.000 0.808 192 Q CB 2.265 31.117 28.738 0.190 0.000 1.327 192 Q HN 1.269 nan 8.270 nan 0.000 0.441 193 A N 1.944 124.905 122.820 0.235 0.000 2.318 193 A HA 0.872 5.180 4.320 -0.021 0.000 0.317 193 A C -1.345 176.136 177.584 -0.171 0.000 1.159 193 A CA -0.221 51.685 52.037 -0.217 0.000 0.799 193 A CB 1.465 20.042 19.000 -0.706 0.000 1.194 193 A HN 0.709 nan 8.150 nan 0.000 0.479 194 A N 3.088 125.790 122.820 -0.195 0.000 2.381 194 A HA 0.678 4.986 4.320 -0.021 0.000 0.299 194 A C -0.427 177.078 177.584 -0.131 0.000 1.049 194 A CA -0.536 51.432 52.037 -0.115 0.000 0.715 194 A CB 0.787 19.752 19.000 -0.058 0.000 1.222 194 A HN 0.955 nan 8.150 nan 0.000 0.428 195 D N 1.234 121.578 120.400 -0.094 0.000 2.440 195 D HA 0.379 5.007 4.640 -0.021 0.000 0.269 195 D C 0.530 176.808 176.300 -0.038 0.000 1.249 195 D CA -0.503 53.455 54.000 -0.070 0.000 1.055 195 D CB -0.073 40.698 40.800 -0.049 0.000 1.104 195 D HN 0.743 nan 8.370 nan 0.000 0.561 196 L N -1.382 119.841 121.223 0.001 0.000 3.739 196 L HA -0.301 4.026 4.340 -0.021 0.000 0.442 196 L C -0.139 176.712 176.870 -0.032 0.000 1.241 196 L CA 0.591 55.436 54.840 0.009 0.000 0.819 196 L CB -2.255 39.798 42.059 -0.010 0.000 1.679 196 L HN 0.587 nan 8.230 nan 0.000 0.889 197 Q N -1.946 117.841 119.800 -0.021 0.000 2.468 197 Q HA -0.300 4.028 4.340 -0.021 0.000 0.289 197 Q C 1.325 177.292 176.000 -0.055 0.000 1.299 197 Q CA 0.962 56.741 55.803 -0.040 0.000 0.838 197 Q CB -1.701 27.006 28.738 -0.051 0.000 1.195 197 Q HN 1.063 nan 8.270 nan 0.000 0.456 198 G N -0.862 107.899 108.800 -0.065 0.000 2.234 198 G HA2 -0.279 3.668 3.960 -0.021 0.000 0.235 198 G HA3 -0.279 3.668 3.960 -0.021 0.000 0.235 198 G C 0.519 175.395 174.900 -0.040 0.000 0.997 198 G CA 0.242 45.308 45.100 -0.057 0.000 0.623 198 G HN 0.316 nan 8.290 nan 0.000 0.514 199 E N 0.910 121.086 120.200 -0.040 0.000 2.479 199 E HA 0.276 4.613 4.350 -0.021 0.000 0.193 199 E C 1.653 178.239 176.600 -0.025 0.000 1.049 199 E CA 0.845 57.226 56.400 -0.032 0.000 0.870 199 E CB 0.462 30.137 29.700 -0.042 0.000 0.944 199 E HN 0.635 nan 8.360 nan 0.000 0.492 200 G N 0.247 109.032 108.800 -0.026 0.000 3.019 200 G HA2 0.470 4.417 3.960 -0.021 0.000 0.152 200 G HA3 0.470 4.417 3.960 -0.021 0.000 0.152 200 G C -0.105 174.785 174.900 -0.016 0.000 1.320 200 G CA -0.693 44.396 45.100 -0.018 0.000 1.013 200 G HN 0.021 nan 8.290 nan 0.000 0.593 201 L N 1.081 122.295 121.223 -0.015 0.000 2.461 201 L HA 0.426 4.754 4.340 -0.021 0.000 0.272 201 L C 0.527 177.385 176.870 -0.020 0.000 1.197 201 L CA -0.134 54.700 54.840 -0.011 0.000 0.836 201 L CB 1.071 43.125 42.059 -0.008 0.000 1.105 201 L HN 0.598 nan 8.230 nan 0.000 0.477 202 S N 0.329 116.027 115.700 -0.003 0.000 2.588 202 S HA 0.717 5.175 4.470 -0.021 0.000 0.275 202 S C -0.682 173.942 174.600 0.039 0.000 1.130 202 S CA -0.765 57.438 58.200 0.006 0.000 0.855 202 S CB 2.349 65.562 63.200 0.022 0.000 1.116 202 S HN 0.609 nan 8.310 nan 0.000 0.472 203 T N 0.898 115.499 114.554 0.078 0.000 2.896 203 T HA 0.798 5.136 4.350 -0.021 0.000 0.297 203 T C -0.796 174.091 174.700 0.312 0.000 1.108 203 T CA -0.228 61.964 62.100 0.154 0.000 1.004 203 T CB 1.643 70.594 68.868 0.138 0.000 1.159 203 T HN 1.177 nan 8.240 nan 0.000 0.499 204 T N 0.555 115.280 114.554 0.286 0.000 2.942 204 T HA 0.947 5.285 4.350 -0.021 0.000 0.289 204 T C -0.230 174.553 174.700 0.137 0.000 1.044 204 T CA -0.497 61.756 62.100 0.255 0.000 1.023 204 T CB 1.656 70.591 68.868 0.112 0.000 1.123 204 T HN 1.051 nan 8.240 nan 0.000 0.512 205 A N 1.022 123.718 122.820 -0.206 0.000 2.529 205 A HA 0.822 5.130 4.320 -0.021 0.000 0.296 205 A C -1.416 176.032 177.584 -0.226 0.000 1.205 205 A CA -1.151 50.722 52.037 -0.273 0.000 0.671 205 A CB 1.184 19.888 19.000 -0.494 0.000 1.301 205 A HN 0.823 nan 8.150 nan 0.000 0.450 206 K N -0.247 120.077 120.400 -0.125 0.000 2.259 206 K HA 0.707 5.014 4.320 -0.021 0.000 0.249 206 K C -0.817 175.784 176.600 0.001 0.000 0.942 206 K CA -0.492 55.757 56.287 -0.065 0.000 0.816 206 K CB 2.383 34.860 32.500 -0.038 0.000 1.155 206 K HN 0.871 nan 8.250 nan 0.000 0.428 207 A N 2.132 124.932 122.820 -0.033 0.000 2.304 207 A HA 0.470 4.778 4.320 -0.021 0.000 0.314 207 A C -0.699 176.860 177.584 -0.041 0.000 1.187 207 A CA -0.690 51.334 52.037 -0.022 0.000 0.810 207 A CB 0.841 19.763 19.000 -0.131 0.000 1.183 207 A HN 0.408 nan 8.150 nan 0.000 0.487 208 V N 4.626 124.531 119.914 -0.015 0.000 2.350 208 V HA 0.326 4.434 4.120 -0.021 0.000 0.276 208 V C -0.216 175.862 176.094 -0.025 0.000 1.028 208 V CA -0.027 62.265 62.300 -0.013 0.000 0.860 208 V CB 0.737 32.560 31.823 -0.000 0.000 0.990 208 V HN 0.720 nan 8.190 nan 0.000 0.453 209 I N 4.883 125.434 120.570 -0.031 0.000 2.339 209 I HA 0.416 4.574 4.170 -0.021 0.000 0.290 209 I C 0.385 176.558 176.117 0.093 0.000 0.994 209 I CA -0.263 61.014 61.300 -0.037 0.000 1.191 209 I CB 1.965 39.813 38.000 -0.253 0.000 1.343 209 I HN 0.600 nan 8.210 nan 0.000 0.458 210 T N 3.414 118.016 114.554 0.080 0.000 2.795 210 T HA 0.513 4.851 4.350 -0.021 0.000 0.282 210 T C -0.154 174.627 174.700 0.135 0.000 0.980 210 T CA -0.772 61.391 62.100 0.106 0.000 1.012 210 T CB 1.771 70.675 68.868 0.060 0.000 0.936 210 T HN 0.179 nan 8.240 nan 0.000 0.457 211 V N 3.467 123.484 119.914 0.171 0.000 2.432 211 V HA 0.356 4.463 4.120 -0.021 0.000 0.271 211 V C 0.430 176.587 176.094 0.104 0.000 1.046 211 V CA -0.616 61.786 62.300 0.170 0.000 0.945 211 V CB 0.482 32.442 31.823 0.228 0.000 0.992 211 V HN 0.740 nan 8.190 nan 0.000 0.471 212 K N 2.771 123.222 120.400 0.085 0.000 2.148 212 K HA 0.397 4.704 4.320 -0.021 0.000 0.239 212 K C 0.201 176.831 176.600 0.051 0.000 1.018 212 K CA -0.579 55.743 56.287 0.058 0.000 0.923 212 K CB 0.467 32.996 32.500 0.049 0.000 1.117 212 K HN 0.612 nan 8.250 nan 0.000 0.477 213 D N 0.000 120.422 120.400 0.036 0.000 6.856 213 D HA 0.000 4.628 4.640 -0.021 0.000 0.175 213 D CA 0.000 54.017 54.000 0.029 0.000 0.868 213 D CB 0.000 40.812 40.800 0.021 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683