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 1w90_1_B DATA FIRST_RESID 4 DATA SEQUENCE RATYTVIFKN ASGLPNGYDN WGWGCTLSYY GGAMIINPQE GKYGAVSLKR DATA SEQUENCE NSGSFRGGSL RFDMKNEGKV KILVENSEAD EKFEVETISP SDEYVTYILD DATA SEQUENCE VDFDLPFDRI AFQDAPGNGD RIWIKNLVHS TGSADDFVDP IN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.286 176.300 -0.024 0.000 0.893 4 R CA 0.000 56.103 56.100 0.005 0.000 0.921 4 R CB 0.000 30.306 30.300 0.011 0.000 0.687 5 A N 1.002 123.781 122.820 -0.069 0.000 2.332 5 A HA 0.650 4.970 4.320 -0.000 0.000 0.258 5 A C 0.093 177.542 177.584 -0.225 0.000 1.087 5 A CA 0.094 51.992 52.037 -0.232 0.000 0.802 5 A CB 0.554 19.250 19.000 -0.506 0.000 1.042 5 A HN 0.322 nan 8.150 nan 0.000 0.489 6 T N 1.498 115.910 114.554 -0.237 0.000 2.767 6 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 6 T C -1.186 173.376 174.700 -0.231 0.000 0.963 6 T CA 0.460 62.499 62.100 -0.101 0.000 1.019 6 T CB 0.035 68.908 68.868 0.008 0.000 0.923 6 T HN 0.369 nan 8.240 nan 0.000 0.468 7 Y N 1.296 121.602 120.300 0.010 0.000 2.377 7 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 7 Y C 0.778 176.742 175.900 0.107 0.000 1.011 7 Y CA -0.858 57.247 58.100 0.009 0.000 1.093 7 Y CB 1.849 40.255 38.460 -0.090 0.000 1.201 7 Y HN 0.475 nan 8.280 nan 0.000 0.455 8 T N 3.179 117.923 114.554 0.316 0.000 2.864 8 T HA 0.328 4.678 4.350 -0.000 0.000 0.299 8 T C -0.757 174.111 174.700 0.280 0.000 1.011 8 T CA -0.667 61.628 62.100 0.325 0.000 0.975 8 T CB 0.550 69.715 68.868 0.495 0.000 0.962 8 T HN 0.282 nan 8.240 nan 0.000 0.448 9 V N 5.431 125.477 119.914 0.220 0.000 2.439 9 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 9 V C 1.323 177.523 176.094 0.176 0.000 1.040 9 V CA 0.031 62.428 62.300 0.162 0.000 1.002 9 V CB 0.191 32.082 31.823 0.113 0.000 1.000 9 V HN 0.863 nan 8.190 nan 0.000 0.477 10 I N 4.728 125.374 120.570 0.128 0.000 2.296 10 I HA 0.108 4.278 4.170 -0.000 0.000 0.242 10 I C 0.552 176.782 176.117 0.188 0.000 1.087 10 I CA 1.303 62.662 61.300 0.098 0.000 1.393 10 I CB 0.121 38.100 38.000 -0.034 0.000 1.093 10 I HN 0.703 nan 8.210 nan 0.000 0.421 11 F N -1.575 118.377 119.950 0.004 0.000 2.654 11 F HA 0.520 5.047 4.527 -0.000 0.000 0.308 11 F C -0.007 175.819 175.800 0.043 0.000 1.108 11 F CA -1.263 56.749 58.000 0.020 0.000 0.957 11 F CB 1.041 40.041 39.000 -0.001 0.000 1.309 11 F HN -0.322 nan 8.300 nan 0.000 0.446 12 K N 0.692 121.140 120.400 0.079 0.000 2.183 12 K HA 0.266 4.586 4.320 -0.000 0.000 0.218 12 K C -0.205 176.480 176.600 0.141 0.000 1.025 12 K CA -0.019 56.265 56.287 -0.005 0.000 0.944 12 K CB -0.094 32.420 32.500 0.024 0.000 0.936 12 K HN 0.547 nan 8.250 nan 0.000 0.460 13 N N 0.587 119.404 118.700 0.195 0.000 2.456 13 N HA 0.389 5.129 4.740 -0.000 0.000 0.296 13 N C -1.259 174.401 175.510 0.249 0.000 1.102 13 N CA -0.189 52.992 53.050 0.219 0.000 0.924 13 N CB 1.955 40.498 38.487 0.093 0.000 1.186 13 N HN 0.209 nan 8.380 nan 0.000 0.492 14 A N 0.165 123.105 122.820 0.200 0.000 2.371 14 A HA 0.509 4.829 4.320 -0.000 0.000 0.311 14 A C 0.291 177.830 177.584 -0.074 0.000 1.068 14 A CA -0.594 51.434 52.037 -0.014 0.000 0.744 14 A CB 0.763 19.640 19.000 -0.205 0.000 1.239 14 A HN 0.643 nan 8.150 nan 0.000 0.435 15 S N 0.756 116.274 115.700 -0.305 0.000 2.701 15 S HA 0.586 5.056 4.470 -0.000 0.000 0.242 15 S C 0.610 174.661 174.600 -0.913 0.000 1.025 15 S CA 0.372 58.330 58.200 -0.403 0.000 1.016 15 S CB -0.045 63.058 63.200 -0.162 0.000 0.977 15 S HN 2.050 nan 8.310 nan 0.000 0.546 16 G N 0.687 108.744 108.800 -1.238 0.000 2.490 16 G HA2 0.467 4.427 3.960 -0.000 0.000 0.308 16 G HA3 0.467 4.427 3.960 -0.000 0.000 0.308 16 G C -1.503 173.042 174.900 -0.591 0.000 1.286 16 G CA -1.089 43.418 45.100 -0.987 0.000 0.825 16 G HN 0.255 nan 8.290 nan 0.000 0.479 17 L N 1.629 122.727 121.223 -0.208 0.000 2.483 17 L HA 0.238 4.578 4.340 -0.000 0.000 0.276 17 L C -1.656 175.164 176.870 -0.083 0.000 1.213 17 L CA -1.070 53.729 54.840 -0.068 0.000 0.843 17 L CB 0.472 42.561 42.059 0.050 0.000 1.107 17 L HN 0.258 nan 8.230 nan 0.000 0.487 18 P HA 0.034 nan 4.420 nan 0.000 0.269 18 P C -0.874 176.533 177.300 0.178 0.000 1.215 18 P CA -0.356 62.759 63.100 0.025 0.000 0.780 18 P CB 0.293 31.984 31.700 -0.015 0.000 0.898 19 N N 1.277 120.079 118.700 0.169 0.000 2.412 19 N HA 0.183 4.923 4.740 -0.000 0.000 0.254 19 N C 1.598 177.264 175.510 0.259 0.000 1.232 19 N CA 1.646 54.795 53.050 0.165 0.000 0.880 19 N CB -0.314 38.246 38.487 0.121 0.000 1.076 19 N HN 0.750 nan 8.380 nan 0.000 0.458 20 G N 0.678 109.560 108.800 0.136 0.000 2.189 20 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 20 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 20 G C -0.518 174.286 174.900 -0.161 0.000 0.975 20 G CA 0.358 45.462 45.100 0.005 0.000 0.644 20 G HN 0.554 nan 8.290 nan 0.000 0.537 21 Y N 0.292 120.609 120.300 0.028 0.000 2.468 21 Y HA 0.693 5.243 4.550 -0.000 0.000 0.342 21 Y C 0.271 176.187 175.900 0.026 0.000 1.021 21 Y CA -1.074 57.041 58.100 0.026 0.000 1.079 21 Y CB 1.832 40.338 38.460 0.075 0.000 1.226 21 Y HN 0.116 nan 8.280 nan 0.000 0.460 22 D N 0.452 120.932 120.400 0.133 0.000 2.525 22 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 22 D C -1.399 175.030 176.300 0.215 0.000 1.072 22 D CA -0.615 53.481 54.000 0.160 0.000 1.067 22 D CB 1.544 42.435 40.800 0.152 0.000 1.282 22 D HN 0.520 nan 8.370 nan 0.000 0.587 23 N N 0.718 119.593 118.700 0.291 0.000 2.407 23 N HA 0.225 4.965 4.740 -0.000 0.000 0.277 23 N C -1.035 174.775 175.510 0.500 0.000 0.995 23 N CA -0.460 52.774 53.050 0.307 0.000 0.903 23 N CB 0.586 39.193 38.487 0.200 0.000 1.218 23 N HN 0.316 nan 8.380 nan 0.000 0.487 24 W N 2.527 123.906 121.300 0.132 0.000 2.926 24 W HA 0.506 5.165 4.660 -0.000 0.000 0.419 24 W C 1.057 177.692 176.519 0.192 0.000 0.993 24 W CA -0.760 56.671 57.345 0.144 0.000 2.025 24 W CB 0.064 29.608 29.460 0.140 0.000 1.152 24 W HN 0.565 nan 8.180 nan 0.000 0.659 25 G N 0.370 109.367 108.800 0.328 0.000 2.504 25 G HA2 0.438 4.398 3.960 -0.000 0.000 0.257 25 G HA3 0.438 4.398 3.960 -0.000 0.000 0.257 25 G C -1.242 173.850 174.900 0.320 0.000 1.451 25 G CA -0.261 44.985 45.100 0.244 0.000 1.059 25 G HN 0.190 nan 8.290 nan 0.000 0.550 26 W N -4.561 116.779 121.300 0.067 0.000 3.146 26 W HA 0.515 5.175 4.660 -0.000 0.000 0.319 26 W C 0.420 176.957 176.519 0.030 0.000 1.258 26 W CA -0.796 56.573 57.345 0.039 0.000 1.189 26 W CB 0.650 30.131 29.460 0.034 0.000 1.412 26 W HN 1.681 nan 8.180 nan 0.000 0.567 27 G N 0.200 109.060 108.800 0.100 0.000 2.179 27 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 27 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 27 G C -0.227 174.601 174.900 -0.119 0.000 1.010 27 G CA 0.391 45.506 45.100 0.025 0.000 0.736 27 G HN 1.055 nan 8.290 nan 0.000 0.513 28 C N -1.646 117.580 119.300 -0.123 0.000 3.236 28 C HA 0.936 5.396 4.460 -0.000 0.000 0.312 28 C C 0.227 175.157 174.990 -0.099 0.000 1.374 28 C CA -0.327 58.606 59.018 -0.141 0.000 1.455 28 C CB 1.957 29.581 27.740 -0.193 0.000 1.834 28 C HN 0.509 nan 8.230 nan 0.000 0.460 29 T N 1.191 115.671 114.554 -0.123 0.000 2.909 29 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 29 T C -1.484 173.113 174.700 -0.172 0.000 1.073 29 T CA -0.261 61.773 62.100 -0.109 0.000 0.999 29 T CB 0.906 69.718 68.868 -0.094 0.000 1.098 29 T HN 0.473 nan 8.240 nan 0.000 0.477 30 L N 2.972 124.092 121.223 -0.171 0.000 2.346 30 L HA 0.776 5.115 4.340 -0.000 0.000 0.276 30 L C -0.004 176.659 176.870 -0.346 0.000 1.006 30 L CA -0.566 54.088 54.840 -0.309 0.000 0.817 30 L CB 2.036 43.953 42.059 -0.236 0.000 1.272 30 L HN 0.797 nan 8.230 nan 0.000 0.421 31 S N 0.897 116.261 115.700 -0.560 0.000 2.697 31 S HA 0.769 5.239 4.470 -0.000 0.000 0.289 31 S C -1.473 172.676 174.600 -0.753 0.000 1.149 31 S CA -0.788 57.163 58.200 -0.414 0.000 0.850 31 S CB 1.843 64.925 63.200 -0.197 0.000 1.151 31 S HN 0.347 nan 8.310 nan 0.000 0.491 32 Y N -0.448 119.864 120.300 0.020 0.000 2.457 32 Y HA 0.765 5.315 4.550 -0.000 0.000 0.343 32 Y C -1.078 174.950 175.900 0.214 0.000 0.994 32 Y CA -0.755 57.386 58.100 0.070 0.000 1.031 32 Y CB 1.840 40.315 38.460 0.025 0.000 1.246 32 Y HN 0.883 nan 8.280 nan 0.000 0.449 33 Y N -0.054 120.359 120.300 0.188 0.000 2.565 33 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 33 Y C 0.514 176.528 175.900 0.189 0.000 1.150 33 Y CA -0.673 57.526 58.100 0.166 0.000 1.055 33 Y CB 2.194 40.738 38.460 0.141 0.000 1.337 33 Y HN 0.740 nan 8.280 nan 0.000 0.457 34 G N 2.055 110.570 108.800 -0.475 0.000 2.212 34 G HA2 0.007 3.967 3.960 -0.000 0.000 0.267 34 G HA3 0.007 3.967 3.960 -0.000 0.000 0.267 34 G C 1.162 176.036 174.900 -0.043 0.000 1.002 34 G CA 1.423 46.365 45.100 -0.264 0.000 0.729 34 G HN 2.230 nan 8.290 nan 0.000 0.517 35 G N -2.101 106.713 108.800 0.023 0.000 2.179 35 G HA2 0.185 4.145 3.960 -0.000 0.000 0.260 35 G HA3 0.185 4.145 3.960 -0.000 0.000 0.260 35 G C 0.674 175.698 174.900 0.206 0.000 0.977 35 G CA 1.211 46.368 45.100 0.097 0.000 0.641 35 G HN 2.296 nan 8.290 nan 0.000 0.533 36 A N 0.204 123.181 122.820 0.261 0.000 2.310 36 A HA 0.793 5.113 4.320 -0.000 0.000 0.299 36 A C 0.433 178.178 177.584 0.268 0.000 1.147 36 A CA 0.244 52.488 52.037 0.345 0.000 0.818 36 A CB 0.725 20.041 19.000 0.527 0.000 1.096 36 A HN 1.114 nan 8.150 nan 0.000 0.495 37 M N 3.553 123.275 119.600 0.202 0.000 2.146 37 M HA 0.426 4.906 4.480 -0.000 0.000 0.352 37 M C -1.423 174.734 176.300 -0.238 0.000 1.343 37 M CA 0.125 55.369 55.300 -0.093 0.000 1.115 37 M CB -0.230 32.291 32.600 -0.131 0.000 1.657 37 M HN 0.554 nan 8.290 nan 0.000 0.471 38 I N 7.129 127.406 120.570 -0.488 0.000 2.354 38 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 38 I C -0.603 175.184 176.117 -0.551 0.000 1.007 38 I CA -0.558 60.396 61.300 -0.576 0.000 1.167 38 I CB 1.201 38.854 38.000 -0.578 0.000 1.320 38 I HN 0.667 nan 8.210 nan 0.000 0.458 39 I N 6.147 126.416 120.570 -0.501 0.000 2.325 39 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 39 I C -0.323 175.566 176.117 -0.381 0.000 1.019 39 I CA -0.311 60.759 61.300 -0.383 0.000 1.302 39 I CB 0.702 38.522 38.000 -0.300 0.000 1.401 39 I HN 0.558 nan 8.210 nan 0.000 0.485 40 N N 7.889 126.407 118.700 -0.304 0.000 2.936 40 N HA 0.310 5.050 4.740 -0.000 0.000 0.243 40 N C -2.678 172.718 175.510 -0.191 0.000 1.149 40 N CA -1.345 51.555 53.050 -0.249 0.000 0.914 40 N CB 0.552 38.908 38.487 -0.218 0.000 1.179 40 N HN 0.279 nan 8.380 nan 0.000 0.502 41 P HA 0.039 nan 4.420 nan 0.000 0.271 41 P C -0.421 176.800 177.300 -0.131 0.000 1.216 41 P CA -0.091 62.911 63.100 -0.164 0.000 0.776 41 P CB 0.679 32.282 31.700 -0.161 0.000 0.881 42 Q N 1.093 120.828 119.800 -0.108 0.000 2.259 42 Q HA 0.171 4.511 4.340 -0.000 0.000 0.249 42 Q C 0.017 175.962 176.000 -0.092 0.000 0.914 42 Q CA -0.391 55.364 55.803 -0.079 0.000 0.904 42 Q CB 0.710 29.423 28.738 -0.042 0.000 1.213 42 Q HN 0.396 nan 8.270 nan 0.000 0.428 43 E N 0.480 120.627 120.200 -0.090 0.000 2.415 43 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 43 E C 0.587 177.119 176.600 -0.114 0.000 0.995 43 E CA 0.825 57.158 56.400 -0.113 0.000 0.915 43 E CB 0.396 30.047 29.700 -0.082 0.000 0.951 43 E HN 0.931 nan 8.360 nan 0.000 0.449 44 G N 3.446 112.124 108.800 -0.204 0.000 2.225 44 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 44 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 44 G C 0.946 175.786 174.900 -0.099 0.000 0.988 44 G CA 0.152 45.153 45.100 -0.166 0.000 0.625 44 G HN 0.462 nan 8.290 nan 0.000 0.527 45 K N -0.202 120.156 120.400 -0.069 0.000 2.361 45 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 45 K C 0.717 177.552 176.600 0.393 0.000 1.032 45 K CA 0.124 56.519 56.287 0.180 0.000 1.048 45 K CB 0.205 32.818 32.500 0.189 0.000 0.842 45 K HN 0.666 nan 8.250 nan 0.000 0.526 46 Y N 0.505 120.904 120.300 0.166 0.000 3.054 46 Y HA -0.245 4.305 4.550 -0.000 0.000 0.210 46 Y C 0.983 176.948 175.900 0.109 0.000 1.212 46 Y CA 0.421 58.617 58.100 0.159 0.000 1.118 46 Y CB -2.386 36.202 38.460 0.213 0.000 1.292 46 Y HN 0.089 nan 8.280 nan 0.000 0.533 47 G N 0.113 108.879 108.800 -0.057 0.000 2.554 47 G HA2 0.535 4.495 3.960 -0.000 0.000 0.238 47 G HA3 0.535 4.495 3.960 -0.000 0.000 0.238 47 G C -0.158 174.317 174.900 -0.709 0.000 1.259 47 G CA 0.108 44.880 45.100 -0.547 0.000 0.843 47 G HN 0.909 nan 8.290 nan 0.000 0.582 48 A N 0.837 122.940 122.820 -1.194 0.000 2.449 48 A HA 0.654 4.974 4.320 -0.000 0.000 0.302 48 A C -0.726 176.582 177.584 -0.459 0.000 1.048 48 A CA -0.511 51.077 52.037 -0.749 0.000 0.708 48 A CB 2.037 20.503 19.000 -0.890 0.000 1.274 48 A HN 0.928 nan 8.150 nan 0.000 0.410 49 V N 1.549 121.362 119.914 -0.168 0.000 2.407 49 V HA 0.591 4.711 4.120 -0.000 0.000 0.278 49 V C 0.456 176.609 176.094 0.098 0.000 1.037 49 V CA -0.092 62.200 62.300 -0.013 0.000 0.900 49 V CB 1.528 33.356 31.823 0.009 0.000 0.983 49 V HN 0.880 nan 8.190 nan 0.000 0.459 50 S N 6.245 122.030 115.700 0.143 0.000 2.653 50 S HA 0.533 5.003 4.470 -0.000 0.000 0.272 50 S C -0.633 174.105 174.600 0.229 0.000 1.221 50 S CA -0.628 57.684 58.200 0.186 0.000 1.149 50 S CB 0.153 63.498 63.200 0.242 0.000 1.029 50 S HN 0.579 nan 8.310 nan 0.000 0.481 51 L N 4.521 125.896 121.223 0.252 0.000 2.433 51 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 51 L C 0.223 177.299 176.870 0.343 0.000 1.128 51 L CA -0.274 54.754 54.840 0.314 0.000 0.875 51 L CB 0.355 42.600 42.059 0.310 0.000 1.171 51 L HN 0.502 nan 8.230 nan 0.000 0.463 52 K N 4.909 125.431 120.400 0.204 0.000 2.339 52 K HA 0.292 4.612 4.320 -0.000 0.000 0.264 52 K C -0.277 176.163 176.600 -0.267 0.000 0.986 52 K CA -0.617 55.592 56.287 -0.130 0.000 0.866 52 K CB 1.082 33.168 32.500 -0.690 0.000 1.103 52 K HN 0.388 nan 8.250 nan 0.000 0.441 53 R N 4.068 124.330 120.500 -0.396 0.000 2.351 53 R HA 0.046 4.386 4.340 -0.000 0.000 0.318 53 R C -0.091 175.864 176.300 -0.575 0.000 1.055 53 R CA 0.438 56.038 56.100 -0.834 0.000 0.968 53 R CB 0.123 30.070 30.300 -0.588 0.000 0.974 53 R HN 0.917 nan 8.270 nan 0.000 0.439 54 N N 0.672 119.059 118.700 -0.522 0.000 2.244 54 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 54 N C -0.009 175.346 175.510 -0.258 0.000 1.016 54 N CA 0.869 53.728 53.050 -0.318 0.000 0.866 54 N CB 0.152 38.516 38.487 -0.204 0.000 0.980 54 N HN 0.362 nan 8.380 nan 0.000 0.430 55 S N -0.493 115.037 115.700 -0.284 0.000 2.557 55 S HA 0.587 5.057 4.470 -0.000 0.000 0.291 55 S C -0.093 174.341 174.600 -0.276 0.000 1.116 55 S CA -0.075 57.991 58.200 -0.224 0.000 0.992 55 S CB 1.138 64.240 63.200 -0.163 0.000 1.028 55 S HN 0.492 nan 8.310 nan 0.000 0.484 56 G N 2.734 111.385 108.800 -0.249 0.000 2.796 56 G HA2 0.136 4.096 3.960 -0.000 0.000 0.226 56 G HA3 0.136 4.096 3.960 -0.000 0.000 0.226 56 G C -0.226 174.431 174.900 -0.406 0.000 1.381 56 G CA -0.015 44.908 45.100 -0.294 0.000 0.867 56 G HN 2.240 nan 8.290 nan 0.000 0.552 57 S N -1.613 113.794 115.700 -0.487 0.000 2.615 57 S HA 0.817 5.287 4.470 -0.000 0.000 0.269 57 S C -0.870 173.267 174.600 -0.772 0.000 1.161 57 S CA -0.744 57.080 58.200 -0.627 0.000 0.817 57 S CB 1.683 64.659 63.200 -0.372 0.000 1.131 57 S HN 1.348 nan 8.310 nan 0.000 0.467 58 F N 0.643 120.183 119.950 -0.682 0.000 2.440 58 F HA 0.756 5.283 4.527 -0.000 0.000 0.328 58 F C 0.845 176.179 175.800 -0.776 0.000 1.070 58 F CA -0.790 56.687 58.000 -0.871 0.000 1.011 58 F CB 1.383 39.485 39.000 -1.496 0.000 1.226 58 F HN 0.499 nan 8.300 nan 0.000 0.491 59 R N 0.205 120.613 120.500 -0.153 0.000 2.575 59 R HA 0.573 4.913 4.340 -0.000 0.000 0.293 59 R C 0.342 176.806 176.300 0.273 0.000 0.983 59 R CA -0.368 55.748 56.100 0.027 0.000 0.887 59 R CB 1.680 31.982 30.300 0.002 0.000 1.184 59 R HN 0.899 nan 8.270 nan 0.000 0.445 60 G N 1.834 110.873 108.800 0.398 0.000 2.602 60 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.306 60 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.306 60 G C 0.630 175.797 174.900 0.445 0.000 1.301 60 G CA 0.276 45.588 45.100 0.354 0.000 0.974 60 G HN 1.257 nan 8.290 nan 0.000 0.547 61 G N -1.945 106.989 108.800 0.223 0.000 2.528 61 G HA2 0.344 4.304 3.960 -0.000 0.000 0.262 61 G HA3 0.344 4.304 3.960 -0.000 0.000 0.262 61 G C 0.413 175.361 174.900 0.079 0.000 1.200 61 G CA 1.926 47.075 45.100 0.081 0.000 0.951 61 G HN 3.023 nan 8.290 nan 0.000 0.566 62 S N -1.379 114.299 115.700 -0.037 0.000 2.550 62 S HA 0.744 5.214 4.470 -0.000 0.000 0.270 62 S C -0.956 173.681 174.600 0.062 0.000 1.145 62 S CA -0.723 57.507 58.200 0.050 0.000 0.852 62 S CB 2.143 65.394 63.200 0.086 0.000 1.119 62 S HN 1.145 nan 8.310 nan 0.000 0.465 63 L N 2.108 123.387 121.223 0.093 0.000 2.346 63 L HA 0.713 5.053 4.340 -0.000 0.000 0.276 63 L C 0.072 176.975 176.870 0.056 0.000 1.006 63 L CA -0.708 54.231 54.840 0.165 0.000 0.817 63 L CB 1.736 43.940 42.059 0.241 0.000 1.272 63 L HN 0.710 nan 8.230 nan 0.000 0.421 64 R N 4.039 124.572 120.500 0.054 0.000 2.621 64 R HA 0.717 5.057 4.340 -0.000 0.000 0.292 64 R C -1.847 174.526 176.300 0.122 0.000 0.969 64 R CA -0.340 55.646 56.100 -0.189 0.000 0.887 64 R CB 1.944 31.905 30.300 -0.565 0.000 1.180 64 R HN 0.550 nan 8.270 nan 0.000 0.450 65 F N -0.396 119.557 119.950 0.005 0.000 2.770 65 F HA 0.416 4.943 4.527 -0.000 0.000 0.313 65 F C -1.754 174.099 175.800 0.090 0.000 1.154 65 F CA -1.282 56.739 58.000 0.035 0.000 0.923 65 F CB 0.986 40.056 39.000 0.118 0.000 1.301 65 F HN 0.231 nan 8.300 nan 0.000 0.449 66 D N 2.706 123.256 120.400 0.250 0.000 2.193 66 D HA 0.545 5.185 4.640 -0.000 0.000 0.244 66 D C -0.884 175.761 176.300 0.575 0.000 1.064 66 D CA 0.013 54.173 54.000 0.268 0.000 0.845 66 D CB 1.985 42.843 40.800 0.096 0.000 1.148 66 D HN 0.845 nan 8.370 nan 0.000 0.464 67 M N 1.964 121.941 119.600 0.628 0.000 2.433 67 M HA 0.359 4.839 4.480 -0.000 0.000 0.290 67 M C -1.771 174.698 176.300 0.282 0.000 1.173 67 M CA -0.700 54.934 55.300 0.556 0.000 0.905 67 M CB 2.430 35.421 32.600 0.652 0.000 1.692 67 M HN 0.274 nan 8.290 nan 0.000 0.462 68 K N 2.539 122.920 120.400 -0.032 0.000 2.340 68 K HA 0.775 5.095 4.320 -0.000 0.000 0.244 68 K C -1.757 174.927 176.600 0.141 0.000 0.973 68 K CA -0.839 55.360 56.287 -0.146 0.000 0.828 68 K CB 1.941 34.051 32.500 -0.651 0.000 1.226 68 K HN 0.823 nan 8.250 nan 0.000 0.437 69 N N 0.883 119.664 118.700 0.135 0.000 2.516 69 N HA 0.042 4.782 4.740 -0.000 0.000 0.268 69 N C -0.624 174.986 175.510 0.166 0.000 1.096 69 N CA -0.686 52.507 53.050 0.238 0.000 0.954 69 N CB 1.614 40.198 38.487 0.161 0.000 1.676 69 N HN 0.824 nan 8.380 nan 0.000 0.490 70 E N 0.405 120.730 120.200 0.208 0.000 2.285 70 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 70 E C 0.833 177.473 176.600 0.068 0.000 0.997 70 E CA 0.842 57.318 56.400 0.125 0.000 0.845 70 E CB 0.217 30.002 29.700 0.141 0.000 0.782 70 E HN 0.678 nan 8.360 nan 0.000 0.491 71 G N 0.215 109.052 108.800 0.060 0.000 2.949 71 G HA2 0.348 4.308 3.960 -0.000 0.000 0.285 71 G HA3 0.348 4.308 3.960 -0.000 0.000 0.285 71 G C -1.186 173.738 174.900 0.040 0.000 1.395 71 G CA -0.882 44.242 45.100 0.039 0.000 0.901 71 G HN -0.145 nan 8.290 nan 0.000 0.519 72 K N -0.251 120.169 120.400 0.032 0.000 2.472 72 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 72 K C -0.552 176.065 176.600 0.028 0.000 1.028 72 K CA 0.208 56.511 56.287 0.027 0.000 1.045 72 K CB 0.908 33.423 32.500 0.024 0.000 0.902 72 K HN 0.106 nan 8.250 nan 0.000 0.478 73 V N 4.469 124.397 119.914 0.022 0.000 2.384 73 V HA 0.197 4.317 4.120 -0.000 0.000 0.287 73 V C -0.052 176.042 176.094 0.001 0.000 1.020 73 V CA -0.788 61.529 62.300 0.029 0.000 0.850 73 V CB 1.459 33.321 31.823 0.066 0.000 0.987 73 V HN 0.629 nan 8.190 nan 0.000 0.436 74 K N 5.016 125.410 120.400 -0.009 0.000 2.201 74 K HA 0.548 4.868 4.320 -0.000 0.000 0.278 74 K C -1.082 175.454 176.600 -0.107 0.000 1.027 74 K CA -0.622 55.635 56.287 -0.051 0.000 0.909 74 K CB 0.903 33.380 32.500 -0.039 0.000 1.062 74 K HN 0.468 nan 8.250 nan 0.000 0.465 75 I N 6.260 126.736 120.570 -0.155 0.000 2.378 75 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 75 I C -0.543 175.415 176.117 -0.266 0.000 0.992 75 I CA -0.761 60.369 61.300 -0.284 0.000 1.154 75 I CB 0.943 38.819 38.000 -0.206 0.000 1.315 75 I HN 0.546 nan 8.210 nan 0.000 0.448 76 L N 6.499 127.527 121.223 -0.325 0.000 2.327 76 L HA 0.767 5.107 4.340 -0.000 0.000 0.258 76 L C -0.174 176.525 176.870 -0.284 0.000 1.024 76 L CA -0.971 53.717 54.840 -0.253 0.000 0.825 76 L CB 2.019 43.974 42.059 -0.175 0.000 1.386 76 L HN 0.405 nan 8.230 nan 0.000 0.417 77 V N -2.369 117.369 119.914 -0.293 0.000 2.815 77 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 77 V C -0.777 175.236 176.094 -0.136 0.000 1.064 77 V CA -0.503 61.619 62.300 -0.296 0.000 0.952 77 V CB 1.832 33.180 31.823 -0.792 0.000 1.020 77 V HN 0.829 nan 8.190 nan 0.000 0.439 78 E N 2.022 122.303 120.200 0.135 0.000 2.340 78 E HA 0.412 4.762 4.350 -0.000 0.000 0.273 78 E C -1.449 175.380 176.600 0.381 0.000 0.891 78 E CA -0.815 55.714 56.400 0.216 0.000 0.757 78 E CB 2.401 32.214 29.700 0.187 0.000 1.231 78 E HN 0.751 nan 8.360 nan 0.000 0.439 79 N N 1.181 120.123 118.700 0.403 0.000 2.479 79 N HA 0.136 4.876 4.740 -0.000 0.000 0.261 79 N C -0.102 175.544 175.510 0.227 0.000 0.979 79 N CA -0.048 53.197 53.050 0.324 0.000 0.930 79 N CB 1.572 40.261 38.487 0.337 0.000 1.172 79 N HN 0.327 nan 8.380 nan 0.000 0.499 80 S N 3.001 118.808 115.700 0.179 0.000 2.348 80 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 80 S C 1.376 176.077 174.600 0.169 0.000 1.033 80 S CA 1.080 59.403 58.200 0.206 0.000 1.010 80 S CB -0.001 63.317 63.200 0.197 0.000 0.891 80 S HN 0.668 nan 8.310 nan 0.000 0.442 81 E N 1.234 121.503 120.200 0.115 0.000 2.058 81 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 81 E C 2.095 178.746 176.600 0.084 0.000 0.997 81 E CA 1.254 57.705 56.400 0.085 0.000 0.801 81 E CB -0.214 29.513 29.700 0.045 0.000 0.746 81 E HN 0.520 nan 8.360 nan 0.000 0.450 82 A N 1.083 123.959 122.820 0.093 0.000 2.218 82 A HA -0.045 4.275 4.320 -0.000 0.000 0.209 82 A C 0.404 178.059 177.584 0.119 0.000 1.168 82 A CA 0.624 52.716 52.037 0.092 0.000 0.804 82 A CB 0.074 19.125 19.000 0.085 0.000 0.834 82 A HN 0.291 nan 8.150 nan 0.000 0.482 83 D N -0.492 119.993 120.400 0.141 0.000 2.812 83 D HA -0.180 4.460 4.640 -0.000 0.000 0.237 83 D C -0.193 176.196 176.300 0.148 0.000 1.162 83 D CA 1.483 55.567 54.000 0.140 0.000 0.740 83 D CB -1.286 39.574 40.800 0.099 0.000 1.000 83 D HN 0.719 nan 8.370 nan 0.000 0.416 84 E N 0.521 120.842 120.200 0.201 0.000 2.335 84 E HA 0.380 4.730 4.350 -0.000 0.000 0.280 84 E C -0.759 175.971 176.600 0.217 0.000 0.918 84 E CA -0.983 55.552 56.400 0.224 0.000 0.765 84 E CB 1.044 30.927 29.700 0.306 0.000 1.218 84 E HN 0.291 nan 8.360 nan 0.000 0.425 85 K N 2.500 122.956 120.400 0.094 0.000 2.295 85 K HA 0.653 4.973 4.320 -0.000 0.000 0.239 85 K C -1.234 175.256 176.600 -0.183 0.000 0.991 85 K CA -0.856 55.401 56.287 -0.051 0.000 0.845 85 K CB 1.829 34.330 32.500 0.000 0.000 1.197 85 K HN 0.364 nan 8.250 nan 0.000 0.441 86 F N 0.692 120.308 119.950 -0.556 0.000 2.607 86 F HA 0.198 4.725 4.527 0.000 0.000 0.322 86 F C -1.005 174.566 175.800 -0.381 0.000 1.176 86 F CA -0.616 57.038 58.000 -0.578 0.000 0.977 86 F CB 2.201 40.489 39.000 -1.187 0.000 1.242 86 F HN 0.759 nan 8.300 nan 0.000 0.465 87 E N 4.901 124.666 120.200 -0.725 0.000 2.166 87 E HA 0.221 4.571 4.350 -0.000 0.000 0.279 87 E C 0.012 176.320 176.600 -0.487 0.000 1.095 87 E CA -0.145 55.959 56.400 -0.493 0.000 0.888 87 E CB 1.159 30.628 29.700 -0.385 0.000 1.041 87 E HN 0.715 nan 8.360 nan 0.000 0.414 88 V N 3.754 123.540 119.914 -0.213 0.000 2.346 88 V HA -0.033 4.087 4.120 -0.000 0.000 0.244 88 V C 0.651 176.697 176.094 -0.080 0.000 1.037 88 V CA 1.229 63.488 62.300 -0.067 0.000 1.029 88 V CB -0.156 31.643 31.823 -0.040 0.000 0.663 88 V HN 0.685 nan 8.190 nan 0.000 0.454 89 E N -1.912 118.226 120.200 -0.103 0.000 2.396 89 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 89 E C -1.258 175.289 176.600 -0.088 0.000 1.065 89 E CA -0.362 55.991 56.400 -0.079 0.000 0.831 89 E CB 1.768 31.440 29.700 -0.047 0.000 1.272 89 E HN 0.070 nan 8.360 nan 0.000 0.443 90 T N 2.515 117.024 114.554 -0.075 0.000 2.792 90 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 90 T C -0.274 174.384 174.700 -0.069 0.000 0.990 90 T CA -0.437 61.625 62.100 -0.064 0.000 0.960 90 T CB 0.233 69.072 68.868 -0.048 0.000 0.939 90 T HN 0.312 nan 8.240 nan 0.000 0.439 91 I N 2.298 122.819 120.570 -0.082 0.000 2.377 91 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 91 I C 0.694 176.793 176.117 -0.030 0.000 0.987 91 I CA -0.651 60.578 61.300 -0.118 0.000 1.185 91 I CB 1.762 39.586 38.000 -0.293 0.000 1.341 91 I HN 0.519 nan 8.210 nan 0.000 0.455 92 S N 6.706 122.410 115.700 0.007 0.000 2.593 92 S HA 0.247 4.717 4.470 -0.000 0.000 0.269 92 S C -2.239 172.393 174.600 0.053 0.000 1.334 92 S CA -0.863 57.356 58.200 0.032 0.000 1.015 92 S CB 0.448 63.672 63.200 0.040 0.000 0.912 92 S HN 0.377 nan 8.310 nan 0.000 0.541 93 P HA 0.127 nan 4.420 nan 0.000 0.266 93 P C -0.897 176.432 177.300 0.048 0.000 1.193 93 P CA 0.069 63.197 63.100 0.048 0.000 0.770 93 P CB 0.484 32.204 31.700 0.034 0.000 0.836 94 S N 1.039 116.761 115.700 0.038 0.000 2.603 94 S HA 0.235 4.705 4.470 -0.000 0.000 0.274 94 S C -0.016 174.548 174.600 -0.060 0.000 1.168 94 S CA -0.609 57.597 58.200 0.009 0.000 0.963 94 S CB 0.691 63.922 63.200 0.052 0.000 1.078 94 S HN 0.205 nan 8.310 nan 0.000 0.477 95 D N 2.782 123.131 120.400 -0.086 0.000 2.349 95 D HA 0.195 4.835 4.640 -0.000 0.000 0.215 95 D C 0.154 176.318 176.300 -0.226 0.000 1.016 95 D CA 0.725 54.629 54.000 -0.160 0.000 0.870 95 D CB 0.476 41.206 40.800 -0.117 0.000 0.917 95 D HN 0.668 nan 8.370 nan 0.000 0.524 96 E N -0.613 119.483 120.200 -0.172 0.000 2.263 96 E HA 0.255 4.605 4.350 -0.000 0.000 0.264 96 E C -0.732 175.768 176.600 -0.166 0.000 0.923 96 E CA -0.900 55.401 56.400 -0.165 0.000 0.802 96 E CB 1.324 30.984 29.700 -0.066 0.000 1.228 96 E HN -0.054 nan 8.360 nan 0.000 0.417 97 Y N 0.639 120.891 120.300 -0.080 0.000 2.620 97 Y HA 0.105 4.655 4.550 -0.000 0.000 0.330 97 Y C 0.136 175.987 175.900 -0.080 0.000 1.186 97 Y CA 0.174 58.248 58.100 -0.043 0.000 1.467 97 Y CB 0.388 38.823 38.460 -0.043 0.000 1.262 97 Y HN 0.113 nan 8.280 nan 0.000 0.550 98 V N 3.017 122.961 119.914 0.049 0.000 2.735 98 V HA 0.317 4.437 4.120 -0.000 0.000 0.310 98 V C -0.215 175.636 176.094 -0.405 0.000 1.061 98 V CA -1.112 61.040 62.300 -0.246 0.000 0.913 98 V CB 2.326 33.901 31.823 -0.414 0.000 1.005 98 V HN 0.712 nan 8.190 nan 0.000 0.428 99 T N 4.350 118.626 114.554 -0.463 0.000 2.749 99 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 99 T C -0.844 173.417 174.700 -0.732 0.000 0.936 99 T CA 0.185 62.016 62.100 -0.449 0.000 1.060 99 T CB -0.084 68.618 68.868 -0.278 0.000 0.904 99 T HN 0.406 nan 8.240 nan 0.000 0.500 100 Y N 2.387 122.381 120.300 -0.511 0.000 2.387 100 Y HA 0.641 5.191 4.550 -0.000 0.000 0.336 100 Y C 0.338 175.879 175.900 -0.598 0.000 1.067 100 Y CA -1.357 56.401 58.100 -0.570 0.000 1.114 100 Y CB 1.156 39.164 38.460 -0.753 0.000 1.208 100 Y HN 0.461 nan 8.280 nan 0.000 0.458 101 I N 4.715 125.124 120.570 -0.269 0.000 2.468 101 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 101 I C -1.311 174.714 176.117 -0.153 0.000 1.038 101 I CA -0.333 60.765 61.300 -0.336 0.000 1.083 101 I CB 1.177 38.893 38.000 -0.474 0.000 1.223 101 I HN 0.353 nan 8.210 nan 0.000 0.443 102 L N 4.818 125.991 121.223 -0.084 0.000 2.362 102 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 102 L C -0.433 176.456 176.870 0.032 0.000 0.998 102 L CA -0.940 53.902 54.840 0.003 0.000 0.820 102 L CB 1.786 43.875 42.059 0.050 0.000 1.270 102 L HN 0.441 nan 8.230 nan 0.000 0.415 103 D N 2.006 122.434 120.400 0.047 0.000 2.424 103 D HA 0.144 4.784 4.640 -0.000 0.000 0.244 103 D C -0.429 175.927 176.300 0.093 0.000 1.134 103 D CA 0.161 54.204 54.000 0.071 0.000 0.881 103 D CB 2.335 43.179 40.800 0.072 0.000 1.191 103 D HN 0.048 nan 8.370 nan 0.000 0.445 104 V N 3.512 123.489 119.914 0.105 0.000 2.328 104 V HA 0.065 4.185 4.120 -0.000 0.000 0.278 104 V C 0.579 176.723 176.094 0.084 0.000 1.021 104 V CA -0.459 61.897 62.300 0.092 0.000 0.838 104 V CB 1.482 33.335 31.823 0.050 0.000 0.999 104 V HN 0.417 nan 8.190 nan 0.000 0.447 105 D N 2.872 123.311 120.400 0.065 0.000 2.349 105 D HA 0.086 4.726 4.640 -0.000 0.000 0.214 105 D C 0.567 176.677 176.300 -0.315 0.000 1.063 105 D CA 0.019 54.016 54.000 -0.005 0.000 0.847 105 D CB 0.276 41.186 40.800 0.183 0.000 0.933 105 D HN 0.385 nan 8.370 nan 0.000 0.513 106 F N 3.375 122.737 119.950 -0.979 0.000 2.629 106 F HA -0.077 4.450 4.527 -0.000 0.000 0.377 106 F C 1.384 176.962 175.800 -0.371 0.000 1.101 106 F CA -0.626 56.742 58.000 -1.053 0.000 1.301 106 F CB 0.742 39.317 39.000 -0.708 0.000 1.062 106 F HN -0.069 nan 8.300 nan 0.000 0.583 107 D N 4.212 124.402 120.400 -0.351 0.000 2.339 107 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 107 D C 0.256 176.311 176.300 -0.408 0.000 1.050 107 D CA 0.480 54.315 54.000 -0.275 0.000 0.856 107 D CB -0.139 40.571 40.800 -0.149 0.000 0.922 107 D HN 0.362 nan 8.370 nan 0.000 0.518 108 L N 0.165 120.872 121.223 -0.859 0.000 2.322 108 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 108 L C -2.339 174.269 176.870 -0.435 0.000 1.012 108 L CA -2.447 51.971 54.840 -0.702 0.000 0.815 108 L CB 1.807 43.341 42.059 -0.874 0.000 1.295 108 L HN -0.327 nan 8.230 nan 0.000 0.438 109 P HA 0.093 nan 4.420 nan 0.000 0.270 109 P C -1.237 176.133 177.300 0.117 0.000 1.223 109 P CA 0.118 63.167 63.100 -0.085 0.000 0.785 109 P CB 0.278 31.898 31.700 -0.133 0.000 0.923 110 F N -1.142 118.886 119.950 0.130 0.000 2.556 110 F HA 0.490 5.017 4.527 0.000 0.000 0.314 110 F C 0.371 176.260 175.800 0.148 0.000 1.106 110 F CA -0.987 57.150 58.000 0.228 0.000 0.911 110 F CB 1.245 40.464 39.000 0.365 0.000 1.190 110 F HN 0.228 nan 8.300 nan 0.000 0.448 111 D N 0.959 121.468 120.400 0.183 0.000 2.398 111 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 111 D C 0.035 176.430 176.300 0.159 0.000 1.094 111 D CA -0.020 53.992 54.000 0.020 0.000 0.839 111 D CB 0.463 41.184 40.800 -0.130 0.000 0.963 111 D HN 0.579 nan 8.370 nan 0.000 0.506 112 R N -0.042 120.658 120.500 0.335 0.000 2.744 112 R HA 0.692 5.032 4.340 -0.000 0.000 0.279 112 R C -0.947 175.555 176.300 0.336 0.000 0.977 112 R CA -0.624 55.655 56.100 0.298 0.000 0.906 112 R CB 2.577 32.993 30.300 0.194 0.000 1.197 112 R HN -0.064 nan 8.270 nan 0.000 0.463 113 I N 1.600 122.312 120.570 0.236 0.000 2.478 113 I HA 0.573 4.743 4.170 -0.000 0.000 0.287 113 I C -0.721 175.321 176.117 -0.125 0.000 1.042 113 I CA -0.561 60.754 61.300 0.024 0.000 1.067 113 I CB 2.160 40.213 38.000 0.088 0.000 1.233 113 I HN 0.643 nan 8.210 nan 0.000 0.431 114 A N 6.085 128.681 122.820 -0.373 0.000 2.401 114 A HA 0.912 5.232 4.320 -0.000 0.000 0.310 114 A C -1.430 175.741 177.584 -0.688 0.000 1.075 114 A CA -0.369 51.483 52.037 -0.309 0.000 0.746 114 A CB 0.975 19.917 19.000 -0.098 0.000 1.277 114 A HN 0.494 nan 8.150 nan 0.000 0.425 115 F N 0.742 120.614 119.950 -0.130 0.000 2.499 115 F HA 0.544 5.071 4.527 -0.000 0.000 0.333 115 F C 0.214 175.914 175.800 -0.167 0.000 1.138 115 F CA -0.266 57.641 58.000 -0.156 0.000 0.945 115 F CB 2.121 41.017 39.000 -0.173 0.000 1.181 115 F HN 0.683 nan 8.300 nan 0.000 0.435 116 Q N 1.916 121.708 119.800 -0.013 0.000 2.312 116 Q HA 0.270 4.610 4.340 -0.000 0.000 0.263 116 Q C -1.125 174.866 176.000 -0.015 0.000 0.995 116 Q CA -0.883 54.881 55.803 -0.064 0.000 0.853 116 Q CB 1.802 30.517 28.738 -0.039 0.000 1.300 116 Q HN 0.582 nan 8.270 nan 0.000 0.448 117 D N 3.108 123.486 120.400 -0.037 0.000 2.441 117 D HA 0.149 4.789 4.640 -0.000 0.000 0.243 117 D C 0.624 176.968 176.300 0.073 0.000 1.257 117 D CA 0.358 54.350 54.000 -0.012 0.000 1.027 117 D CB 0.521 41.278 40.800 -0.072 0.000 1.084 117 D HN 0.651 nan 8.370 nan 0.000 0.514 118 A N 4.952 127.824 122.820 0.087 0.000 1.908 118 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 118 A C -0.330 177.393 177.584 0.232 0.000 1.181 118 A CA 0.865 52.992 52.037 0.150 0.000 0.627 118 A CB -1.102 17.944 19.000 0.076 0.000 0.818 118 A HN 0.512 nan 8.150 nan 0.000 0.445 119 P HA 0.139 nan 4.420 nan 0.000 0.231 119 P C 0.975 178.267 177.300 -0.012 0.000 1.168 119 P CA 1.189 64.359 63.100 0.117 0.000 0.779 119 P CB -0.083 31.642 31.700 0.041 0.000 0.844 120 G N 0.010 108.694 108.800 -0.193 0.000 2.153 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 120 G C 0.726 175.384 174.900 -0.403 0.000 0.994 120 G CA 0.165 44.852 45.100 -0.689 0.000 0.698 120 G HN 0.296 nan 8.290 nan 0.000 0.521 121 N N 0.313 118.892 118.700 -0.202 0.000 2.230 121 N HA 0.330 5.070 4.740 -0.000 0.000 0.202 121 N C 1.741 177.187 175.510 -0.107 0.000 1.119 121 N CA 1.200 54.170 53.050 -0.133 0.000 0.851 121 N CB 0.372 38.813 38.487 -0.076 0.000 0.990 121 N HN 1.460 nan 8.380 nan 0.000 0.497 122 G N 0.909 109.637 108.800 -0.119 0.000 2.141 122 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 122 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 122 G C -0.529 174.318 174.900 -0.090 0.000 0.982 122 G CA -0.293 44.742 45.100 -0.107 0.000 0.662 122 G HN 0.244 nan 8.290 nan 0.000 0.527 123 D N 0.823 121.184 120.400 -0.065 0.000 2.531 123 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 123 D C 1.285 177.542 176.300 -0.072 0.000 1.144 123 D CA 0.485 54.465 54.000 -0.033 0.000 0.869 123 D CB 0.539 41.339 40.800 0.001 0.000 1.160 123 D HN 0.457 nan 8.370 nan 0.000 0.484 124 R N 1.765 122.209 120.500 -0.093 0.000 2.615 124 R HA 0.584 4.924 4.340 -0.000 0.000 0.270 124 R C 0.119 176.278 176.300 -0.235 0.000 1.081 124 R CA -0.393 55.518 56.100 -0.316 0.000 1.154 124 R CB 0.889 30.811 30.300 -0.630 0.000 1.063 124 R HN 0.396 nan 8.270 nan 0.000 0.519 125 I N 0.713 121.022 120.570 -0.435 0.000 2.569 125 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 125 I C -0.797 175.193 176.117 -0.211 0.000 1.088 125 I CA -0.629 60.602 61.300 -0.114 0.000 1.047 125 I CB 2.025 39.954 38.000 -0.118 0.000 1.237 125 I HN 0.367 nan 8.210 nan 0.000 0.421 126 W N 6.870 128.125 121.300 -0.076 0.000 2.600 126 W HA 0.659 5.319 4.660 -0.000 0.000 0.325 126 W C -0.885 175.696 176.519 0.103 0.000 1.034 126 W CA -0.622 56.724 57.345 0.002 0.000 1.226 126 W CB 2.203 31.665 29.460 0.003 0.000 1.379 126 W HN 0.180 nan 8.180 nan 0.000 0.466 127 I N 3.103 123.854 120.570 0.302 0.000 2.498 127 I HA 0.427 4.596 4.170 -0.000 0.000 0.290 127 I C -0.299 176.056 176.117 0.397 0.000 1.032 127 I CA -0.906 60.553 61.300 0.265 0.000 1.073 127 I CB 2.217 40.167 38.000 -0.083 0.000 1.251 127 I HN 0.238 nan 8.210 nan 0.000 0.426 128 K N 3.528 124.080 120.400 0.253 0.000 2.480 128 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 128 K C -0.627 175.849 176.600 -0.206 0.000 0.990 128 K CA -1.023 55.298 56.287 0.057 0.000 0.857 128 K CB 1.497 33.994 32.500 -0.005 0.000 1.384 128 K HN 0.561 nan 8.250 nan 0.000 0.446 129 N N 0.964 119.437 118.700 -0.379 0.000 2.738 129 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 129 N C -1.020 174.360 175.510 -0.216 0.000 1.047 129 N CA 0.432 53.325 53.050 -0.262 0.000 0.707 129 N CB -1.123 37.295 38.487 -0.114 0.000 0.937 129 N HN 0.390 nan 8.380 nan 0.000 0.545 130 L N 0.377 121.311 121.223 -0.481 0.000 2.313 130 L HA 0.423 4.763 4.340 -0.000 0.000 0.282 130 L C -0.292 176.553 176.870 -0.041 0.000 1.092 130 L CA -0.178 54.548 54.840 -0.191 0.000 0.831 130 L CB 1.275 43.163 42.059 -0.285 0.000 1.159 130 L HN 0.019 nan 8.230 nan 0.000 0.442 131 V N 5.030 125.019 119.914 0.125 0.000 2.733 131 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 131 V C -0.676 175.585 176.094 0.278 0.000 1.084 131 V CA -0.787 61.644 62.300 0.219 0.000 0.905 131 V CB 1.601 33.621 31.823 0.328 0.000 1.010 131 V HN 0.774 nan 8.190 nan 0.000 0.424 132 H N 2.523 121.643 119.070 0.084 0.000 2.473 132 H HA 0.631 5.187 4.556 -0.000 0.000 0.327 132 H C -0.708 174.682 175.328 0.104 0.000 1.105 132 H CA -0.003 56.047 56.048 0.003 0.000 1.280 132 H CB 1.993 31.463 29.762 -0.487 0.000 1.450 132 H HN 0.693 nan 8.280 nan 0.000 0.492 133 S N 2.284 117.696 115.700 -0.480 0.000 2.503 133 S HA 0.119 4.589 4.470 -0.000 0.000 0.301 133 S C 1.184 175.326 174.600 -0.763 0.000 1.087 133 S CA -0.163 57.653 58.200 -0.640 0.000 1.042 133 S CB 1.099 63.928 63.200 -0.618 0.000 1.043 133 S HN 0.821 nan 8.310 nan 0.000 0.489 134 T N 1.890 116.203 114.554 -0.402 0.000 3.035 134 T HA 0.195 4.545 4.350 -0.000 0.000 0.268 134 T C 1.051 175.677 174.700 -0.124 0.000 1.109 134 T CA 0.538 62.569 62.100 -0.114 0.000 1.119 134 T CB -0.536 68.322 68.868 -0.016 0.000 0.900 134 T HN 0.672 nan 8.240 nan 0.000 0.503 135 G N 1.396 110.067 108.800 -0.215 0.000 2.543 135 G HA2 0.486 4.446 3.960 -0.000 0.000 0.290 135 G HA3 0.486 4.446 3.960 -0.000 0.000 0.290 135 G C -0.049 174.833 174.900 -0.030 0.000 1.310 135 G CA -0.286 44.748 45.100 -0.111 0.000 1.025 135 G HN 0.558 nan 8.290 nan 0.000 0.502 136 S N -1.214 114.499 115.700 0.022 0.000 2.632 136 S HA 0.481 4.951 4.470 -0.000 0.000 0.267 136 S C 1.685 176.359 174.600 0.123 0.000 1.276 136 S CA 0.304 58.542 58.200 0.062 0.000 0.998 136 S CB 1.375 64.607 63.200 0.053 0.000 0.953 136 S HN 1.274 nan 8.310 nan 0.000 0.547 137 A N 0.955 123.836 122.820 0.102 0.000 1.892 137 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 137 A C 1.813 179.462 177.584 0.110 0.000 1.188 137 A CA 2.225 54.316 52.037 0.089 0.000 0.631 137 A CB -1.543 17.471 19.000 0.022 0.000 0.822 137 A HN 0.990 nan 8.150 nan 0.000 0.447 138 D N -0.428 120.021 120.400 0.081 0.000 2.178 138 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 138 D C 0.827 177.184 176.300 0.095 0.000 0.980 138 D CA 1.399 55.441 54.000 0.071 0.000 0.842 138 D CB -0.121 40.708 40.800 0.048 0.000 0.948 138 D HN 0.391 nan 8.370 nan 0.000 0.472 139 D N -0.946 119.520 120.400 0.110 0.000 2.339 139 D HA -0.024 4.616 4.640 -0.000 0.000 0.217 139 D C -0.077 176.320 176.300 0.162 0.000 1.050 139 D CA -0.198 53.864 54.000 0.104 0.000 0.856 139 D CB -0.298 40.538 40.800 0.060 0.000 0.922 139 D HN 0.212 nan 8.370 nan 0.000 0.518 140 F N 1.913 121.901 119.950 0.064 0.000 2.571 140 F HA 0.005 4.532 4.527 0.000 0.000 0.384 140 F C 0.179 176.050 175.800 0.118 0.000 1.058 140 F CA -0.063 58.016 58.000 0.132 0.000 1.200 140 F CB 0.526 39.579 39.000 0.089 0.000 1.077 140 F HN -0.348 nan 8.300 nan 0.000 0.558 141 V N 6.280 126.194 119.914 0.001 0.000 2.318 141 V HA 0.080 4.200 4.120 -0.000 0.000 0.271 141 V C -0.214 175.715 176.094 -0.275 0.000 1.030 141 V CA -0.872 61.383 62.300 -0.074 0.000 0.844 141 V CB 0.967 32.721 31.823 -0.116 0.000 1.015 141 V HN 0.539 nan 8.190 nan 0.000 0.460 142 D N 8.210 128.638 120.400 0.048 0.000 2.349 142 D HA 0.136 4.776 4.640 -0.000 0.000 0.266 142 D C -0.822 175.425 176.300 -0.088 0.000 1.293 142 D CA -1.564 52.518 54.000 0.138 0.000 0.926 142 D CB 1.618 42.544 40.800 0.209 0.000 1.090 142 D HN 0.323 nan 8.370 nan 0.000 0.502 143 P HA -0.048 nan 4.420 nan 0.000 0.237 143 P C 1.238 178.492 177.300 -0.078 0.000 1.178 143 P CA 0.217 63.201 63.100 -0.194 0.000 0.766 143 P CB 0.598 32.138 31.700 -0.266 0.000 0.876 144 I N 0.406 120.962 120.570 -0.024 0.000 2.558 144 I HA -0.045 4.125 4.170 -0.000 0.000 0.229 144 I C 1.694 177.792 176.117 -0.031 0.000 1.060 144 I CA 0.800 62.087 61.300 -0.022 0.000 1.396 144 I CB -2.021 35.971 38.000 -0.013 0.000 1.207 144 I HN -0.017 nan 8.210 nan 0.000 0.423 145 N N 0.000 118.684 118.700 -0.026 0.000 1.763 145 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 145 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 145 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667