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 1a0r_1_P DATA FIRST_RESID 13 DATA SEQUENCE FEGQASHTGP KGVINDWRKF KLESEXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXFSRKM SVQEYELIHK DKEDENCLRK YRRQCMQDMH QKLSFGPRYG DATA SEQUENCE FVYELESGEQ FLETIEKEQK ITTIVVHIYE DGIKGCDALN SSLICLAAEY DATA SEQUENCE PMVKFCKIKA SNTGAGDRFS SDVLPTLLVY KGGELLSNFI SVTEQLAEEF DATA SEQUENCE FTGDVESFLN EYGLLPEK 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.816 175.800 0.026 0.000 0.967 13 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 13 F CB 0.000 38.891 39.000 -0.182 0.000 1.145 14 E N 1.094 121.436 120.200 0.238 0.000 6.621 14 E HA 0.170 4.522 4.350 0.003 0.000 0.289 14 E C -0.040 176.619 176.600 0.099 0.000 1.257 14 E CA 0.871 57.346 56.400 0.125 0.000 1.311 14 E CB -0.924 28.833 29.700 0.095 0.000 0.936 14 E HN 1.538 nan 8.360 nan 0.000 0.298 15 G N 3.258 112.106 108.800 0.080 0.000 2.436 15 G HA2 -0.221 3.740 3.960 0.003 0.000 0.205 15 G HA3 -0.221 3.740 3.960 0.003 0.000 0.205 15 G C -0.511 174.424 174.900 0.059 0.000 1.188 15 G CA -0.042 45.092 45.100 0.057 0.000 1.267 15 G HN 0.626 nan 8.290 nan 0.000 0.536 16 Q N 1.135 120.965 119.800 0.050 0.000 2.259 16 Q HA 0.600 4.941 4.340 0.003 0.000 0.249 16 Q C 0.565 176.615 176.000 0.082 0.000 0.914 16 Q CA 0.009 55.838 55.803 0.044 0.000 0.904 16 Q CB 1.300 30.041 28.738 0.006 0.000 1.213 16 Q HN 1.212 nan 8.270 nan 0.000 0.428 17 A N 2.236 125.107 122.820 0.084 0.000 2.546 17 A HA 0.170 4.492 4.320 0.003 0.000 0.243 17 A C 0.350 177.996 177.584 0.102 0.000 1.063 17 A CA 0.719 52.829 52.037 0.122 0.000 0.757 17 A CB -0.024 19.032 19.000 0.093 0.000 0.991 17 A HN 0.847 nan 8.150 nan 0.000 0.503 18 S N 0.512 116.304 115.700 0.154 0.000 3.004 18 S HA 0.207 4.679 4.470 0.003 0.000 0.244 18 S C 0.203 174.673 174.600 -0.217 0.000 0.870 18 S CA -0.004 58.176 58.200 -0.033 0.000 1.267 18 S CB -0.378 62.749 63.200 -0.122 0.000 1.208 18 S HN 0.802 nan 8.310 nan 0.000 0.624 19 H N 1.776 120.858 119.070 0.019 0.000 3.400 19 H HA 0.357 4.915 4.556 0.003 0.000 0.251 19 H C 0.607 175.967 175.328 0.054 0.000 1.040 19 H CA 0.972 57.035 56.048 0.024 0.000 1.175 19 H CB 1.146 30.944 29.762 0.059 0.000 1.487 19 H HN 0.572 nan 8.280 nan 0.000 0.505 20 T N -1.737 112.922 114.554 0.176 0.000 2.901 20 T HA 0.606 4.958 4.350 0.003 0.000 0.293 20 T C 0.877 175.623 174.700 0.076 0.000 1.084 20 T CA -0.434 61.735 62.100 0.114 0.000 1.008 20 T CB 2.406 71.341 68.868 0.112 0.000 1.170 20 T HN 0.478 nan 8.240 nan 0.000 0.509 21 G N 1.942 110.775 108.800 0.056 0.000 2.601 21 G HA2 -0.165 3.797 3.960 0.003 0.000 0.261 21 G HA3 -0.165 3.797 3.960 0.003 0.000 0.261 21 G C -1.854 173.067 174.900 0.034 0.000 1.289 21 G CA 0.007 45.131 45.100 0.041 0.000 0.920 21 G HN 0.746 nan 8.290 nan 0.000 0.571 22 P HA -0.069 nan 4.420 nan 0.000 0.214 22 P C 1.907 179.217 177.300 0.017 0.000 1.163 22 P CA 2.257 65.368 63.100 0.017 0.000 0.889 22 P CB -0.115 31.595 31.700 0.017 0.000 0.790 23 K N -0.998 119.416 120.400 0.023 0.000 2.147 23 K HA -0.067 4.255 4.320 0.003 0.000 0.205 23 K C 2.322 178.933 176.600 0.018 0.000 1.049 23 K CA 1.489 57.788 56.287 0.020 0.000 0.936 23 K CB -0.988 31.528 32.500 0.027 0.000 0.722 23 K HN 0.181 nan 8.250 nan 0.000 0.446 24 G N 0.927 109.745 108.800 0.031 0.000 2.418 24 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 24 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 24 G C 1.562 176.483 174.900 0.035 0.000 1.158 24 G CA 0.744 45.859 45.100 0.025 0.000 0.771 24 G HN 0.093 nan 8.290 nan 0.000 0.545 25 V N 1.354 121.294 119.914 0.043 0.000 2.295 25 V HA -0.177 3.944 4.120 0.003 0.000 0.246 25 V C 2.792 178.940 176.094 0.090 0.000 1.049 25 V CA 1.599 63.934 62.300 0.059 0.000 1.024 25 V CB -0.488 31.352 31.823 0.028 0.000 0.648 25 V HN 0.399 nan 8.190 nan 0.000 0.447 26 I N 0.527 121.128 120.570 0.051 0.000 2.127 26 I HA -0.315 3.857 4.170 0.003 0.000 0.241 26 I C 2.408 178.628 176.117 0.172 0.000 1.075 26 I CA 2.446 63.789 61.300 0.072 0.000 1.334 26 I CB -0.617 37.387 38.000 0.007 0.000 1.040 26 I HN 0.370 nan 8.210 nan 0.000 0.405 27 N N 0.579 119.328 118.700 0.081 0.000 2.166 27 N HA -0.199 4.543 4.740 0.003 0.000 0.186 27 N C 1.477 177.033 175.510 0.077 0.000 1.019 27 N CA 1.312 54.388 53.050 0.042 0.000 0.856 27 N CB 0.070 38.514 38.487 -0.071 0.000 0.993 27 N HN 0.220 nan 8.380 nan 0.000 0.426 28 D N -0.590 119.881 120.400 0.118 0.000 2.117 28 D HA -0.180 4.462 4.640 0.003 0.000 0.197 28 D C 1.412 177.837 176.300 0.208 0.000 0.987 28 D CA 0.696 54.825 54.000 0.216 0.000 0.829 28 D CB -0.483 40.455 40.800 0.231 0.000 0.961 28 D HN 0.463 nan 8.370 nan 0.000 0.460 29 W N 2.160 123.467 121.300 0.011 0.000 2.358 29 W HA -0.153 4.509 4.660 0.003 0.000 0.303 29 W C 2.321 178.837 176.519 -0.005 0.000 1.208 29 W CA 1.496 58.831 57.345 -0.017 0.000 1.274 29 W CB -0.113 29.328 29.460 -0.030 0.000 1.138 29 W HN -0.167 nan 8.180 nan 0.000 0.515 30 R N 0.331 120.804 120.500 -0.046 0.000 2.080 30 R HA -0.164 4.177 4.340 0.003 0.000 0.236 30 R C 2.258 178.374 176.300 -0.308 0.000 1.137 30 R CA 2.120 58.033 56.100 -0.311 0.000 0.943 30 R CB -0.601 29.674 30.300 -0.042 0.000 0.846 30 R HN 0.195 nan 8.270 nan 0.000 0.431 31 K N -0.168 120.150 120.400 -0.136 0.000 2.152 31 K HA -0.176 4.145 4.320 0.003 0.000 0.206 31 K C 1.902 178.378 176.600 -0.207 0.000 1.048 31 K CA 1.312 57.550 56.287 -0.083 0.000 0.933 31 K CB -0.264 32.295 32.500 0.098 0.000 0.721 31 K HN 0.089 nan 8.250 nan 0.000 0.447 32 F N 2.458 122.028 119.950 -0.634 0.000 2.051 32 F HA -0.149 4.380 4.527 0.003 0.000 0.296 32 F C 1.388 176.843 175.800 -0.576 0.000 1.122 32 F CA 1.533 58.960 58.000 -0.955 0.000 1.201 32 F CB -0.048 38.288 39.000 -1.107 0.000 0.978 32 F HN -0.229 nan 8.300 nan 0.000 0.472 33 K N 0.347 120.298 120.400 -0.748 0.000 2.591 33 K HA 0.045 4.367 4.320 0.003 0.000 0.197 33 K C 1.257 177.555 176.600 -0.503 0.000 1.026 33 K CA 0.235 56.086 56.287 -0.728 0.000 1.127 33 K CB -0.111 31.930 32.500 -0.764 0.000 0.871 33 K HN 0.407 nan 8.250 nan 0.000 0.507 34 L N -0.840 120.135 121.223 -0.415 0.000 2.803 34 L HA 0.067 4.409 4.340 0.003 0.000 0.246 34 L C 1.492 178.235 176.870 -0.213 0.000 1.100 34 L CA 0.292 54.972 54.840 -0.266 0.000 0.919 34 L CB 0.545 42.484 42.059 -0.201 0.000 1.285 34 L HN 0.108 nan 8.230 nan 0.000 0.522 35 E N -0.569 119.488 120.200 -0.238 0.000 2.201 35 E HA -0.063 4.289 4.350 0.003 0.000 0.193 35 E C 1.977 178.465 176.600 -0.187 0.000 0.957 35 E CA 1.182 57.493 56.400 -0.148 0.000 0.858 35 E CB 0.365 30.044 29.700 -0.035 0.000 0.816 35 E HN 0.370 nan 8.360 nan 0.000 0.475 36 S N 0.140 115.640 115.700 -0.334 0.000 2.468 36 S HA 0.082 4.554 4.470 0.003 0.000 0.226 36 S C 0.914 175.339 174.600 -0.292 0.000 1.051 36 S CA -0.089 57.920 58.200 -0.319 0.000 0.943 36 S CB 0.129 63.041 63.200 -0.481 0.000 0.810 36 S HN 0.013 nan 8.310 nan 0.000 0.509 69 S N 0.664 116.531 115.700 0.278 0.000 2.456 69 S HA 0.225 4.697 4.470 0.003 0.000 0.224 69 S C 0.509 175.182 174.600 0.123 0.000 1.035 69 S CA 0.166 58.455 58.200 0.147 0.000 0.940 69 S CB -0.002 63.263 63.200 0.107 0.000 0.799 69 S HN 0.082 nan 8.310 nan 0.000 0.508 70 R N 1.508 122.100 120.500 0.154 0.000 2.474 70 R HA 0.464 4.806 4.340 0.003 0.000 0.295 70 R C 0.167 176.541 176.300 0.123 0.000 0.980 70 R CA -0.501 55.679 56.100 0.133 0.000 0.934 70 R CB 0.713 31.097 30.300 0.141 0.000 1.101 70 R HN 0.031 nan 8.270 nan 0.000 0.469 71 K N 1.159 121.612 120.400 0.088 0.000 2.313 71 K HA 0.293 4.615 4.320 0.003 0.000 0.197 71 K C 0.754 177.363 176.600 0.015 0.000 1.061 71 K CA 0.854 57.166 56.287 0.041 0.000 0.980 71 K CB 0.497 33.008 32.500 0.019 0.000 0.888 71 K HN 0.459 nan 8.250 nan 0.000 0.502 72 M N 1.335 120.935 119.600 -0.001 0.000 2.508 72 M HA 0.188 4.670 4.480 0.003 0.000 0.327 72 M C 0.046 176.355 176.300 0.016 0.000 1.160 72 M CA -0.638 54.589 55.300 -0.122 0.000 0.980 72 M CB 2.119 34.373 32.600 -0.578 0.000 1.693 72 M HN -0.083 nan 8.290 nan 0.000 0.452 73 S N 1.058 116.768 115.700 0.016 0.000 2.632 73 S HA 0.299 4.770 4.470 0.003 0.000 0.271 73 S C 0.911 175.615 174.600 0.173 0.000 1.260 73 S CA -0.994 57.268 58.200 0.104 0.000 1.010 73 S CB 1.127 64.380 63.200 0.089 0.000 0.965 73 S HN 0.520 nan 8.310 nan 0.000 0.534 74 V N 1.784 121.815 119.914 0.195 0.000 2.392 74 V HA -0.220 3.901 4.120 0.003 0.000 0.249 74 V C 2.900 179.100 176.094 0.176 0.000 1.059 74 V CA 2.299 64.725 62.300 0.211 0.000 1.051 74 V CB -1.311 30.579 31.823 0.110 0.000 0.658 74 V HN 1.025 nan 8.190 nan 0.000 0.455 75 Q N 0.116 119.993 119.800 0.127 0.000 2.050 75 Q HA -0.265 4.076 4.340 0.003 0.000 0.202 75 Q C 2.279 178.363 176.000 0.141 0.000 0.980 75 Q CA 2.153 58.025 55.803 0.115 0.000 0.840 75 Q CB -0.111 28.682 28.738 0.091 0.000 0.898 75 Q HN 0.737 nan 8.270 nan 0.000 0.424 76 E N -0.677 119.601 120.200 0.129 0.000 2.110 76 E HA -0.206 4.146 4.350 0.003 0.000 0.193 76 E C 1.842 178.449 176.600 0.011 0.000 0.988 76 E CA 1.155 57.649 56.400 0.157 0.000 0.804 76 E CB -0.129 29.629 29.700 0.097 0.000 0.745 76 E HN 0.427 nan 8.360 nan 0.000 0.458 77 Y N 1.551 121.847 120.300 -0.006 0.000 2.145 77 Y HA -0.190 4.362 4.550 0.003 0.000 0.286 77 Y C 2.179 178.084 175.900 0.008 0.000 1.145 77 Y CA 1.434 59.499 58.100 -0.059 0.000 1.148 77 Y CB -0.243 38.183 38.460 -0.057 0.000 0.981 77 Y HN 0.057 nan 8.280 nan 0.000 0.507 78 E N -0.120 120.207 120.200 0.212 0.000 2.118 78 E HA -0.221 4.130 4.350 0.003 0.000 0.195 78 E C 2.194 178.910 176.600 0.193 0.000 0.992 78 E CA 1.392 57.894 56.400 0.169 0.000 0.804 78 E CB -0.429 29.347 29.700 0.126 0.000 0.741 78 E HN 0.433 nan 8.360 nan 0.000 0.458 79 L N 0.700 122.040 121.223 0.195 0.000 2.012 79 L HA -0.210 4.132 4.340 0.003 0.000 0.210 79 L C 2.479 179.502 176.870 0.254 0.000 1.073 79 L CA 1.069 56.045 54.840 0.226 0.000 0.748 79 L CB -0.435 41.802 42.059 0.297 0.000 0.891 79 L HN 0.183 nan 8.230 nan 0.000 0.431 80 I N -1.094 119.611 120.570 0.225 0.000 2.361 80 I HA -0.313 3.859 4.170 0.003 0.000 0.251 80 I C 2.222 178.433 176.117 0.156 0.000 1.133 80 I CA 1.152 62.546 61.300 0.156 0.000 1.413 80 I CB -0.495 37.440 38.000 -0.108 0.000 1.073 80 I HN 0.365 nan 8.210 nan 0.000 0.424 81 H N 1.262 120.376 119.070 0.075 0.000 2.538 81 H HA 0.075 4.633 4.556 0.003 0.000 0.286 81 H C 1.495 176.860 175.328 0.061 0.000 1.035 81 H CA 0.496 56.579 56.048 0.058 0.000 1.169 81 H CB 0.404 30.195 29.762 0.048 0.000 1.417 81 H HN 0.335 nan 8.280 nan 0.000 0.567 82 K N -0.502 119.947 120.400 0.082 0.000 2.620 82 K HA 0.070 4.391 4.320 0.003 0.000 0.208 82 K C -0.506 176.123 176.600 0.048 0.000 1.582 82 K CA -0.248 56.070 56.287 0.052 0.000 1.083 82 K CB 1.090 33.651 32.500 0.103 0.000 1.420 82 K HN 0.064 nan 8.250 nan 0.000 0.582 83 D N 2.338 122.791 120.400 0.088 0.000 2.264 83 D HA 0.109 4.750 4.640 0.003 0.000 0.250 83 D C -0.879 175.469 176.300 0.080 0.000 1.113 83 D CA 0.069 54.122 54.000 0.088 0.000 0.871 83 D CB 1.621 42.498 40.800 0.129 0.000 1.167 83 D HN 0.048 nan 8.370 nan 0.000 0.447 84 K N 2.704 123.137 120.400 0.056 0.000 2.257 84 K HA 0.155 4.476 4.320 0.003 0.000 0.270 84 K C -0.133 176.513 176.600 0.077 0.000 1.098 84 K CA -0.362 55.956 56.287 0.051 0.000 0.943 84 K CB 1.073 33.589 32.500 0.026 0.000 1.316 84 K HN 0.279 nan 8.250 nan 0.000 0.447 85 E N 2.120 122.389 120.200 0.115 0.000 2.415 85 E HA -0.087 4.265 4.350 0.003 0.000 0.260 85 E C -0.484 176.195 176.600 0.132 0.000 1.016 85 E CA -0.018 56.487 56.400 0.175 0.000 0.924 85 E CB 0.435 30.258 29.700 0.204 0.000 0.961 85 E HN 0.350 nan 8.360 nan 0.000 0.459 86 D N 3.624 124.113 120.400 0.148 0.000 2.358 86 D HA -0.046 4.596 4.640 0.003 0.000 0.258 86 D C 0.868 177.240 176.300 0.121 0.000 1.223 86 D CA 0.018 54.082 54.000 0.106 0.000 0.886 86 D CB 0.714 41.561 40.800 0.079 0.000 1.120 86 D HN 0.257 nan 8.370 nan 0.000 0.482 87 E N 3.146 123.391 120.200 0.074 0.000 2.114 87 E HA -0.290 4.061 4.350 0.003 0.000 0.199 87 E C 1.417 178.060 176.600 0.072 0.000 1.008 87 E CA 1.067 57.502 56.400 0.057 0.000 0.810 87 E CB -0.245 29.476 29.700 0.036 0.000 0.739 87 E HN 0.640 nan 8.360 nan 0.000 0.456 88 N N 0.366 119.109 118.700 0.072 0.000 2.069 88 N HA -0.142 4.599 4.740 0.003 0.000 0.191 88 N C 1.811 177.389 175.510 0.112 0.000 1.031 88 N CA 1.819 54.913 53.050 0.073 0.000 0.852 88 N CB -0.286 38.233 38.487 0.054 0.000 1.018 88 N HN 0.103 nan 8.380 nan 0.000 0.423 89 C N -0.041 119.352 119.300 0.155 0.000 2.422 89 C HA 0.009 4.471 4.460 0.003 0.000 0.279 89 C C 2.632 177.856 174.990 0.389 0.000 1.305 89 C CA 0.204 59.369 59.018 0.246 0.000 1.757 89 C CB -1.397 26.481 27.740 0.230 0.000 1.962 89 C HN 0.500 nan 8.230 nan 0.000 0.499 90 L N 0.320 121.696 121.223 0.255 0.000 2.017 90 L HA -0.171 4.171 4.340 0.003 0.000 0.208 90 L C 2.918 179.860 176.870 0.119 0.000 1.073 90 L CA 1.573 56.453 54.840 0.067 0.000 0.745 90 L CB -0.635 41.387 42.059 -0.061 0.000 0.894 90 L HN 0.358 nan 8.230 nan 0.000 0.432 91 R N 0.154 120.713 120.500 0.099 0.000 2.080 91 R HA -0.174 4.167 4.340 0.003 0.000 0.236 91 R C 2.343 178.700 176.300 0.095 0.000 1.137 91 R CA 1.377 57.522 56.100 0.075 0.000 0.943 91 R CB -0.359 29.975 30.300 0.056 0.000 0.846 91 R HN 0.317 nan 8.270 nan 0.000 0.431 92 K N -0.239 120.235 120.400 0.125 0.000 2.103 92 K HA -0.222 4.099 4.320 0.003 0.000 0.207 92 K C 2.080 178.777 176.600 0.161 0.000 1.048 92 K CA 1.506 57.867 56.287 0.122 0.000 0.930 92 K CB -0.301 32.271 32.500 0.121 0.000 0.716 92 K HN 0.180 nan 8.250 nan 0.000 0.444 93 Y N 2.006 122.375 120.300 0.114 0.000 2.114 93 Y HA -0.206 4.346 4.550 0.003 0.000 0.284 93 Y C 2.190 178.123 175.900 0.055 0.000 1.143 93 Y CA 1.489 59.665 58.100 0.127 0.000 1.135 93 Y CB -0.185 38.423 38.460 0.247 0.000 0.980 93 Y HN -0.070 nan 8.280 nan 0.000 0.499 94 R N -0.230 120.255 120.500 -0.024 0.000 2.103 94 R HA -0.227 4.115 4.340 0.003 0.000 0.242 94 R C 2.510 178.740 176.300 -0.117 0.000 1.142 94 R CA 1.905 57.934 56.100 -0.118 0.000 0.960 94 R CB -0.445 29.843 30.300 -0.020 0.000 0.858 94 R HN 0.317 nan 8.270 nan 0.000 0.439 95 R N 0.840 121.312 120.500 -0.046 0.000 2.070 95 R HA -0.192 4.150 4.340 0.003 0.000 0.233 95 R C 2.424 178.700 176.300 -0.041 0.000 1.137 95 R CA 1.860 57.947 56.100 -0.022 0.000 0.945 95 R CB -0.145 30.160 30.300 0.010 0.000 0.845 95 R HN 0.267 nan 8.270 nan 0.000 0.430 96 Q N -0.280 119.487 119.800 -0.055 0.000 2.124 96 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 96 Q C 2.148 178.079 176.000 -0.116 0.000 0.977 96 Q CA 1.934 57.703 55.803 -0.056 0.000 0.850 96 Q CB -0.049 28.679 28.738 -0.017 0.000 0.901 96 Q HN 0.471 nan 8.270 nan 0.000 0.429 97 C N 0.137 119.283 119.300 -0.256 0.000 2.413 97 C HA -0.158 4.304 4.460 0.003 0.000 0.276 97 C C 2.628 177.523 174.990 -0.158 0.000 1.236 97 C CA 0.890 59.739 59.018 -0.281 0.000 1.735 97 C CB -0.911 26.543 27.740 -0.478 0.000 2.031 97 C HN 0.626 nan 8.230 nan 0.000 0.474 98 M N -0.124 119.398 119.600 -0.130 0.000 2.159 98 M HA -0.206 4.276 4.480 0.003 0.000 0.263 98 M C 2.396 178.675 176.300 -0.035 0.000 1.063 98 M CA 1.585 56.816 55.300 -0.117 0.000 1.110 98 M CB -0.664 31.903 32.600 -0.055 0.000 1.374 98 M HN 0.511 nan 8.290 nan 0.000 0.411 99 Q N 0.300 120.133 119.800 0.054 0.000 2.119 99 Q HA -0.164 4.178 4.340 0.003 0.000 0.201 99 Q C 1.509 177.546 176.000 0.062 0.000 0.972 99 Q CA 1.181 57.054 55.803 0.118 0.000 0.847 99 Q CB -0.084 28.689 28.738 0.058 0.000 0.903 99 Q HN 0.495 nan 8.270 nan 0.000 0.433 100 D N 0.222 120.621 120.400 -0.001 0.000 2.097 100 D HA -0.152 4.489 4.640 0.003 0.000 0.195 100 D C 1.840 178.136 176.300 -0.006 0.000 0.989 100 D CA 1.047 55.042 54.000 -0.007 0.000 0.827 100 D CB -0.066 40.718 40.800 -0.027 0.000 0.966 100 D HN 0.139 nan 8.370 nan 0.000 0.456 101 M N 0.111 119.688 119.600 -0.038 0.000 2.117 101 M HA -0.133 4.349 4.480 0.003 0.000 0.262 101 M C 2.067 178.336 176.300 -0.051 0.000 1.065 101 M CA 1.269 56.540 55.300 -0.048 0.000 1.114 101 M CB -0.911 31.630 32.600 -0.098 0.000 1.361 101 M HN 0.172 nan 8.290 nan 0.000 0.408 102 H N -0.361 118.690 119.070 -0.032 0.000 2.353 102 H HA -0.191 4.367 4.556 0.003 0.000 0.298 102 H C 2.054 177.337 175.328 -0.076 0.000 1.103 102 H CA 1.814 57.836 56.048 -0.044 0.000 1.293 102 H CB -0.310 29.431 29.762 -0.034 0.000 1.372 102 H HN 0.509 nan 8.280 nan 0.000 0.501 103 Q N 0.701 120.540 119.800 0.066 0.000 2.123 103 Q HA -0.084 4.257 4.340 0.003 0.000 0.199 103 Q C 1.883 177.832 176.000 -0.085 0.000 0.966 103 Q CA 0.988 56.784 55.803 -0.011 0.000 0.845 103 Q CB 0.238 28.978 28.738 0.004 0.000 0.907 103 Q HN 0.339 nan 8.270 nan 0.000 0.439 104 K N -0.190 120.167 120.400 -0.072 0.000 2.288 104 K HA -0.016 4.306 4.320 0.003 0.000 0.201 104 K C 1.697 178.107 176.600 -0.317 0.000 1.048 104 K CA 0.556 56.783 56.287 -0.100 0.000 0.956 104 K CB 0.261 32.775 32.500 0.022 0.000 0.746 104 K HN 0.268 nan 8.250 nan 0.000 0.461 105 L N -0.015 121.018 121.223 -0.316 0.000 2.477 105 L HA 0.070 4.411 4.340 0.003 0.000 0.220 105 L C 1.049 177.506 176.870 -0.690 0.000 1.106 105 L CA -0.074 54.485 54.840 -0.468 0.000 0.851 105 L CB 0.323 42.301 42.059 -0.136 0.000 0.994 105 L HN -0.087 nan 8.230 nan 0.000 0.462 106 S N 0.744 116.168 115.700 -0.459 0.000 2.416 106 S HA 0.280 4.752 4.470 0.003 0.000 0.302 106 S C -0.353 174.034 174.600 -0.356 0.000 1.120 106 S CA -0.521 57.509 58.200 -0.283 0.000 1.067 106 S CB -0.418 62.714 63.200 -0.113 0.000 1.057 106 S HN 0.009 nan 8.310 nan 0.000 0.518 107 F N 2.999 122.988 119.950 0.065 0.000 2.394 107 F HA 0.470 4.998 4.527 0.003 0.000 0.340 107 F C 1.423 177.250 175.800 0.044 0.000 1.105 107 F CA -0.940 57.091 58.000 0.052 0.000 1.124 107 F CB 0.599 39.633 39.000 0.057 0.000 1.145 107 F HN 0.599 nan 8.300 nan 0.000 0.505 108 G N 3.235 112.161 108.800 0.210 0.000 2.349 108 G HA2 0.160 4.122 3.960 0.003 0.000 0.232 108 G HA3 0.160 4.122 3.960 0.003 0.000 0.232 108 G C -2.632 172.314 174.900 0.077 0.000 1.240 108 G CA -0.886 44.277 45.100 0.105 0.000 0.870 108 G HN 0.384 nan 8.290 nan 0.000 0.528 109 P HA 0.203 nan 4.420 nan 0.000 0.264 109 P C 0.393 177.664 177.300 -0.048 0.000 1.229 109 P CA 0.046 63.161 63.100 0.024 0.000 0.780 109 P CB 0.882 32.588 31.700 0.010 0.000 0.808 110 R N 2.210 122.621 120.500 -0.147 0.000 2.394 110 R HA 0.225 4.567 4.340 0.003 0.000 0.220 110 R C 0.251 176.237 176.300 -0.524 0.000 0.887 110 R CA 0.797 56.649 56.100 -0.413 0.000 1.034 110 R CB 0.265 30.152 30.300 -0.689 0.000 1.179 110 R HN 0.394 nan 8.270 nan 0.000 0.561 111 Y N -2.695 117.697 120.300 0.154 0.000 3.305 111 Y HA 0.586 5.138 4.550 0.003 0.000 0.323 111 Y C 1.460 177.368 175.900 0.014 0.000 1.478 111 Y CA -0.266 57.974 58.100 0.234 0.000 0.782 111 Y CB 0.291 38.969 38.460 0.362 0.000 1.178 111 Y HN -0.089 nan 8.280 nan 0.000 0.810 112 G N -1.222 107.636 108.800 0.097 0.000 2.370 112 G HA2 -0.084 3.878 3.960 0.003 0.000 0.174 112 G HA3 -0.084 3.878 3.960 0.003 0.000 0.174 112 G C -0.726 173.752 174.900 -0.702 0.000 1.002 112 G CA -0.644 44.231 45.100 -0.374 0.000 0.730 112 G HN 0.194 nan 8.290 nan 0.000 0.497 113 F N -0.034 119.859 119.950 -0.094 0.000 2.603 113 F HA 0.694 5.223 4.527 0.003 0.000 0.317 113 F C 0.250 175.665 175.800 -0.641 0.000 1.066 113 F CA -1.333 56.482 58.000 -0.309 0.000 0.941 113 F CB 2.026 40.887 39.000 -0.232 0.000 1.291 113 F HN -0.081 nan 8.300 nan 0.000 0.472 114 V N 2.813 122.611 119.914 -0.194 0.000 2.353 114 V HA 0.149 4.271 4.120 0.003 0.000 0.264 114 V C -0.796 175.195 176.094 -0.172 0.000 1.049 114 V CA -0.699 61.500 62.300 -0.169 0.000 0.896 114 V CB -0.898 30.901 31.823 -0.040 0.000 1.025 114 V HN 0.439 nan 8.190 nan 0.000 0.475 115 Y N 2.398 122.798 120.300 0.166 0.000 2.377 115 Y HA 0.298 4.850 4.550 0.003 0.000 0.330 115 Y C 0.739 176.703 175.900 0.107 0.000 1.108 115 Y CA -0.700 57.472 58.100 0.120 0.000 1.308 115 Y CB 0.420 38.934 38.460 0.091 0.000 1.216 115 Y HN 0.616 nan 8.280 nan 0.000 0.518 116 E N 3.811 124.157 120.200 0.244 0.000 2.200 116 E HA 0.382 4.734 4.350 0.003 0.000 0.283 116 E C -1.465 175.231 176.600 0.161 0.000 1.015 116 E CA -0.491 56.021 56.400 0.185 0.000 0.819 116 E CB 0.536 30.325 29.700 0.149 0.000 1.081 116 E HN 0.630 nan 8.360 nan 0.000 0.397 117 L N 5.218 126.533 121.223 0.154 0.000 2.265 117 L HA 0.247 4.588 4.340 0.003 0.000 0.289 117 L C 0.959 177.881 176.870 0.086 0.000 1.033 117 L CA -0.339 54.576 54.840 0.124 0.000 0.814 117 L CB 1.296 43.452 42.059 0.161 0.000 1.203 117 L HN 0.721 nan 8.230 nan 0.000 0.423 118 E N 1.017 121.256 120.200 0.064 0.000 2.076 118 E HA -0.053 4.299 4.350 0.003 0.000 0.190 118 E C 0.586 177.199 176.600 0.022 0.000 0.979 118 E CA 0.652 57.074 56.400 0.037 0.000 0.807 118 E CB 0.357 30.076 29.700 0.031 0.000 0.761 118 E HN 0.506 nan 8.360 nan 0.000 0.454 119 S N -1.567 114.153 115.700 0.033 0.000 2.599 119 S HA 0.439 4.910 4.470 0.003 0.000 0.294 119 S C 0.849 175.478 174.600 0.047 0.000 1.094 119 S CA -0.309 57.906 58.200 0.025 0.000 0.931 119 S CB 1.691 64.904 63.200 0.021 0.000 1.093 119 S HN 0.131 nan 8.310 nan 0.000 0.488 120 G N 1.323 110.138 108.800 0.025 0.000 2.479 120 G HA2 -0.174 3.788 3.960 0.003 0.000 0.220 120 G HA3 -0.174 3.788 3.960 0.003 0.000 0.220 120 G C 1.044 176.009 174.900 0.109 0.000 1.115 120 G CA 1.098 46.219 45.100 0.036 0.000 0.757 120 G HN 0.845 nan 8.290 nan 0.000 0.560 121 E N 0.086 120.329 120.200 0.071 0.000 2.047 121 E HA -0.159 4.193 4.350 0.003 0.000 0.191 121 E C 2.485 179.127 176.600 0.069 0.000 0.987 121 E CA 0.974 57.411 56.400 0.063 0.000 0.799 121 E CB -0.138 29.582 29.700 0.034 0.000 0.752 121 E HN 0.554 nan 8.360 nan 0.000 0.449 122 Q N -0.537 119.305 119.800 0.070 0.000 2.181 122 Q HA -0.188 4.153 4.340 0.003 0.000 0.205 122 Q C 1.915 177.952 176.000 0.061 0.000 0.980 122 Q CA 1.424 57.258 55.803 0.052 0.000 0.862 122 Q CB -0.192 28.579 28.738 0.056 0.000 0.905 122 Q HN 0.345 nan 8.270 nan 0.000 0.429 123 F N 0.901 120.825 119.950 -0.043 0.000 2.084 123 F HA -0.187 4.342 4.527 0.003 0.000 0.296 123 F C 1.758 177.490 175.800 -0.112 0.000 1.111 123 F CA 1.248 59.206 58.000 -0.071 0.000 1.224 123 F CB -0.126 38.838 39.000 -0.060 0.000 0.991 123 F HN -0.056 nan 8.300 nan 0.000 0.471 124 L N 0.160 121.476 121.223 0.154 0.000 2.042 124 L HA -0.212 4.129 4.340 0.003 0.000 0.210 124 L C 2.522 179.330 176.870 -0.103 0.000 1.076 124 L CA 1.373 56.221 54.840 0.015 0.000 0.749 124 L CB -0.835 41.270 42.059 0.078 0.000 0.893 124 L HN 0.164 nan 8.230 nan 0.000 0.432 125 E N -0.722 119.439 120.200 -0.065 0.000 2.110 125 E HA -0.208 4.144 4.350 0.003 0.000 0.193 125 E C 2.196 178.722 176.600 -0.123 0.000 0.988 125 E CA 1.729 58.084 56.400 -0.075 0.000 0.804 125 E CB -0.425 29.250 29.700 -0.041 0.000 0.745 125 E HN 0.365 nan 8.360 nan 0.000 0.458 126 T N 1.383 115.834 114.554 -0.171 0.000 2.857 126 T HA -0.063 4.289 4.350 0.003 0.000 0.266 126 T C 2.064 176.604 174.700 -0.265 0.000 1.048 126 T CA 1.091 63.069 62.100 -0.202 0.000 1.139 126 T CB -0.183 68.560 68.868 -0.209 0.000 0.874 126 T HN 0.314 nan 8.240 nan 0.000 0.455 127 I N -1.678 118.653 120.570 -0.398 0.000 2.617 127 I HA 0.133 4.305 4.170 0.003 0.000 0.256 127 I C 2.070 178.035 176.117 -0.254 0.000 1.167 127 I CA 1.167 62.210 61.300 -0.429 0.000 1.469 127 I CB -0.320 37.207 38.000 -0.788 0.000 1.098 127 I HN 0.188 nan 8.210 nan 0.000 0.436 128 E N 1.483 121.566 120.200 -0.195 0.000 2.099 128 E HA -0.042 4.310 4.350 0.003 0.000 0.191 128 E C 0.742 177.288 176.600 -0.091 0.000 0.962 128 E CA 0.269 56.598 56.400 -0.119 0.000 0.826 128 E CB 0.153 29.799 29.700 -0.090 0.000 0.788 128 E HN 0.108 nan 8.360 nan 0.000 0.461 129 K N 2.086 122.433 120.400 -0.089 0.000 2.187 129 K HA 0.124 4.446 4.320 0.003 0.000 0.242 129 K C -1.308 175.253 176.600 -0.066 0.000 1.179 129 K CA 0.153 56.400 56.287 -0.065 0.000 1.097 129 K CB -0.001 32.467 32.500 -0.054 0.000 1.634 129 K HN -0.121 nan 8.250 nan 0.000 0.335 130 E N 1.095 121.256 120.200 -0.064 0.000 2.380 130 E HA 0.176 4.528 4.350 0.003 0.000 0.281 130 E C -1.427 175.140 176.600 -0.056 0.000 0.999 130 E CA -0.476 55.893 56.400 -0.052 0.000 0.800 130 E CB 0.937 30.592 29.700 -0.074 0.000 1.228 130 E HN 0.418 nan 8.360 nan 0.000 0.436 131 Q N 2.696 122.465 119.800 -0.052 0.000 2.300 131 Q HA 0.087 4.429 4.340 0.003 0.000 0.280 131 Q C 0.466 176.404 176.000 -0.104 0.000 1.033 131 Q CA 0.380 56.130 55.803 -0.089 0.000 0.903 131 Q CB 0.736 29.399 28.738 -0.126 0.000 1.195 131 Q HN 0.413 nan 8.270 nan 0.000 0.386 132 K N 1.943 122.280 120.400 -0.106 0.000 2.360 132 K HA -0.157 4.165 4.320 0.003 0.000 0.201 132 K C 1.701 178.230 176.600 -0.118 0.000 1.046 132 K CA 1.093 57.324 56.287 -0.094 0.000 0.945 132 K CB -0.200 32.252 32.500 -0.079 0.000 0.750 132 K HN 0.665 nan 8.250 nan 0.000 0.464 133 I N -1.784 118.662 120.570 -0.206 0.000 3.251 133 I HA 0.005 4.176 4.170 0.003 0.000 0.277 133 I C 0.014 176.013 176.117 -0.196 0.000 1.268 133 I CA 0.232 61.359 61.300 -0.288 0.000 1.449 133 I CB -0.188 37.339 38.000 -0.789 0.000 1.083 133 I HN -0.228 nan 8.210 nan 0.000 0.464 134 T N 2.674 117.147 114.554 -0.135 0.000 2.749 134 T HA 0.251 4.603 4.350 0.003 0.000 0.295 134 T C 0.274 174.959 174.700 -0.024 0.000 0.936 134 T CA -0.161 61.921 62.100 -0.030 0.000 1.060 134 T CB 1.085 69.969 68.868 0.027 0.000 0.904 134 T HN 0.158 nan 8.240 nan 0.000 0.500 135 T N 4.545 119.093 114.554 -0.011 0.000 2.869 135 T HA 0.441 4.793 4.350 0.003 0.000 0.295 135 T C 0.313 174.932 174.700 -0.136 0.000 0.987 135 T CA -0.334 61.732 62.100 -0.057 0.000 1.109 135 T CB 0.182 69.015 68.868 -0.058 0.000 0.932 135 T HN 0.420 nan 8.240 nan 0.000 0.518 136 I N 2.819 123.315 120.570 -0.123 0.000 2.406 136 I HA 0.402 4.573 4.170 0.003 0.000 0.290 136 I C -0.637 175.396 176.117 -0.140 0.000 0.999 136 I CA -1.060 60.139 61.300 -0.169 0.000 1.124 136 I CB 1.959 39.884 38.000 -0.124 0.000 1.289 136 I HN 0.264 nan 8.210 nan 0.000 0.441 137 V N 7.249 127.004 119.914 -0.266 0.000 2.326 137 V HA 0.313 4.435 4.120 0.003 0.000 0.281 137 V C 0.015 176.144 176.094 0.059 0.000 1.015 137 V CA -0.627 61.593 62.300 -0.134 0.000 0.823 137 V CB 1.638 33.270 31.823 -0.318 0.000 1.009 137 V HN 0.403 nan 8.190 nan 0.000 0.436 138 V N 4.051 124.071 119.914 0.177 0.000 2.481 138 V HA 0.393 4.515 4.120 0.003 0.000 0.286 138 V C -0.286 175.997 176.094 0.316 0.000 1.042 138 V CA -0.609 61.850 62.300 0.266 0.000 0.928 138 V CB 1.525 33.583 31.823 0.392 0.000 0.986 138 V HN 0.909 nan 8.190 nan 0.000 0.462 139 H N 4.753 123.936 119.070 0.189 0.000 2.718 139 H HA 0.537 5.095 4.556 0.003 0.000 0.295 139 H C -0.790 174.656 175.328 0.196 0.000 1.051 139 H CA -1.103 55.044 56.048 0.164 0.000 1.260 139 H CB 0.598 30.438 29.762 0.130 0.000 1.403 139 H HN 0.468 nan 8.280 nan 0.000 0.488 140 I N 7.347 127.920 120.570 0.004 0.000 2.471 140 I HA 0.125 4.296 4.170 0.003 0.000 0.286 140 I C -0.234 175.747 176.117 -0.227 0.000 1.079 140 I CA 0.083 61.261 61.300 -0.204 0.000 1.398 140 I CB -0.490 37.238 38.000 -0.455 0.000 1.403 140 I HN 0.558 nan 8.210 nan 0.000 0.530 141 Y N 3.580 123.619 120.300 -0.435 0.000 2.818 141 Y HA 0.900 5.452 4.550 0.002 0.000 0.322 141 Y C -1.003 174.805 175.900 -0.153 0.000 1.323 141 Y CA -1.668 56.225 58.100 -0.346 0.000 1.090 141 Y CB 1.312 39.433 38.460 -0.565 0.000 1.328 141 Y HN 0.393 nan 8.280 nan 0.000 0.482 142 E N 0.807 120.949 120.200 -0.097 0.000 2.343 142 E HA 0.255 4.607 4.350 0.003 0.000 0.288 142 E C -2.148 174.503 176.600 0.084 0.000 0.907 142 E CA -0.520 55.795 56.400 -0.142 0.000 0.792 142 E CB 0.994 30.645 29.700 -0.082 0.000 1.275 142 E HN 0.627 nan 8.360 nan 0.000 0.402 143 D N 2.592 123.053 120.400 0.103 0.000 2.488 143 D HA 0.305 4.946 4.640 0.003 0.000 0.238 143 D C 1.223 177.571 176.300 0.080 0.000 1.138 143 D CA 1.932 56.019 54.000 0.144 0.000 0.873 143 D CB 1.100 41.973 40.800 0.121 0.000 1.183 143 D HN 0.792 nan 8.370 nan 0.000 0.458 144 G N 1.879 110.726 108.800 0.077 0.000 2.217 144 G HA2 -0.260 3.702 3.960 0.003 0.000 0.246 144 G HA3 -0.260 3.702 3.960 0.003 0.000 0.246 144 G C 0.490 175.420 174.900 0.050 0.000 0.990 144 G CA -0.290 44.840 45.100 0.050 0.000 0.627 144 G HN 0.529 nan 8.290 nan 0.000 0.522 145 I N 1.658 122.269 120.570 0.068 0.000 2.395 145 I HA 0.214 4.385 4.170 0.003 0.000 0.289 145 I C 1.070 177.232 176.117 0.074 0.000 1.023 145 I CA -0.596 60.744 61.300 0.066 0.000 1.350 145 I CB 1.329 39.373 38.000 0.073 0.000 1.409 145 I HN 0.094 nan 8.210 nan 0.000 0.507 146 K N 5.084 125.518 120.400 0.057 0.000 2.440 146 K HA -0.006 4.316 4.320 0.003 0.000 0.275 146 K C 1.012 177.661 176.600 0.081 0.000 1.082 146 K CA 1.207 57.527 56.287 0.055 0.000 1.135 146 K CB -0.048 32.476 32.500 0.040 0.000 0.864 146 K HN 0.962 nan 8.250 nan 0.000 0.479 147 G N 3.098 111.956 108.800 0.097 0.000 2.358 147 G HA2 -0.352 3.609 3.960 0.003 0.000 0.224 147 G HA3 -0.352 3.609 3.960 0.003 0.000 0.224 147 G C 1.297 176.304 174.900 0.179 0.000 1.073 147 G CA 0.088 45.284 45.100 0.159 0.000 0.635 147 G HN 0.696 nan 8.290 nan 0.000 0.509 148 C N 1.256 120.670 119.300 0.190 0.000 2.398 148 C HA 0.010 4.472 4.460 0.003 0.000 0.276 148 C C 2.539 177.660 174.990 0.219 0.000 1.222 148 C CA 1.727 60.921 59.018 0.294 0.000 1.746 148 C CB -0.925 26.984 27.740 0.282 0.000 2.039 148 C HN 0.642 nan 8.230 nan 0.000 0.470 149 D N 0.747 121.214 120.400 0.112 0.000 2.103 149 D HA -0.055 4.587 4.640 0.003 0.000 0.199 149 D C 2.346 178.629 176.300 -0.029 0.000 0.978 149 D CA 1.607 55.626 54.000 0.031 0.000 0.829 149 D CB -0.595 40.214 40.800 0.014 0.000 0.981 149 D HN 0.502 nan 8.370 nan 0.000 0.464 150 A N 1.320 124.102 122.820 -0.063 0.000 1.908 150 A HA -0.140 4.182 4.320 0.003 0.000 0.218 150 A C 2.356 179.859 177.584 -0.135 0.000 1.181 150 A CA 0.885 52.773 52.037 -0.248 0.000 0.627 150 A CB -0.894 17.805 19.000 -0.500 0.000 0.818 150 A HN 0.197 nan 8.150 nan 0.000 0.445 151 L N -0.383 120.912 121.223 0.119 0.000 2.017 151 L HA -0.223 4.119 4.340 0.003 0.000 0.208 151 L C 2.348 179.182 176.870 -0.059 0.000 1.073 151 L CA 1.497 56.390 54.840 0.089 0.000 0.745 151 L CB -0.462 41.489 42.059 -0.180 0.000 0.894 151 L HN 0.417 nan 8.230 nan 0.000 0.432 152 N N -0.792 117.882 118.700 -0.043 0.000 2.104 152 N HA -0.210 4.532 4.740 0.003 0.000 0.190 152 N C 1.988 177.452 175.510 -0.077 0.000 1.024 152 N CA 1.633 54.646 53.050 -0.063 0.000 0.853 152 N CB -0.213 38.191 38.487 -0.139 0.000 1.008 152 N HN 0.228 nan 8.380 nan 0.000 0.424 153 S N 0.214 115.868 115.700 -0.076 0.000 2.355 153 S HA -0.044 4.428 4.470 0.003 0.000 0.222 153 S C 2.076 176.639 174.600 -0.061 0.000 1.031 153 S CA 1.330 59.487 58.200 -0.071 0.000 0.993 153 S CB -0.160 62.986 63.200 -0.089 0.000 0.859 153 S HN 0.300 nan 8.310 nan 0.000 0.453 154 S N 1.772 117.440 115.700 -0.054 0.000 2.370 154 S HA -0.012 4.460 4.470 0.003 0.000 0.226 154 S C 1.803 176.357 174.600 -0.077 0.000 1.033 154 S CA 1.314 59.507 58.200 -0.011 0.000 1.011 154 S CB -0.553 62.705 63.200 0.096 0.000 0.852 154 S HN 0.453 nan 8.310 nan 0.000 0.457 155 L N 1.070 122.220 121.223 -0.122 0.000 2.127 155 L HA -0.125 4.216 4.340 0.003 0.000 0.211 155 L C 2.179 178.872 176.870 -0.294 0.000 1.089 155 L CA 1.005 55.688 54.840 -0.262 0.000 0.757 155 L CB -0.708 41.248 42.059 -0.170 0.000 0.899 155 L HN 0.314 nan 8.230 nan 0.000 0.434 156 I N -0.672 119.804 120.570 -0.157 0.000 2.151 156 I HA -0.375 3.797 4.170 0.003 0.000 0.243 156 I C 2.554 178.596 176.117 -0.126 0.000 1.080 156 I CA 1.485 62.719 61.300 -0.110 0.000 1.339 156 I CB -0.469 37.502 38.000 -0.048 0.000 1.039 156 I HN 0.403 nan 8.210 nan 0.000 0.409 157 C N -0.112 119.122 119.300 -0.109 0.000 2.475 157 C HA -0.038 4.423 4.460 0.003 0.000 0.279 157 C C 2.669 177.588 174.990 -0.117 0.000 1.322 157 C CA -0.122 58.843 59.018 -0.088 0.000 1.734 157 C CB -0.773 26.942 27.740 -0.042 0.000 2.005 157 C HN 0.471 nan 8.230 nan 0.000 0.495 158 L N 1.955 123.070 121.223 -0.180 0.000 2.083 158 L HA -0.060 4.282 4.340 0.003 0.000 0.209 158 L C 2.578 179.275 176.870 -0.287 0.000 1.083 158 L CA 2.163 56.893 54.840 -0.184 0.000 0.752 158 L CB -0.752 41.102 42.059 -0.341 0.000 0.899 158 L HN 0.287 nan 8.230 nan 0.000 0.433 159 A N -0.883 121.605 122.820 -0.554 0.000 1.930 159 A HA -0.067 4.254 4.320 0.003 0.000 0.217 159 A C 2.409 179.951 177.584 -0.069 0.000 1.175 159 A CA 1.566 53.410 52.037 -0.322 0.000 0.627 159 A CB -0.944 17.890 19.000 -0.276 0.000 0.815 159 A HN 0.515 nan 8.150 nan 0.000 0.443 160 A N -0.315 122.421 122.820 -0.140 0.000 1.968 160 A HA -0.083 4.239 4.320 0.003 0.000 0.217 160 A C 1.882 179.405 177.584 -0.102 0.000 1.169 160 A CA 1.397 53.345 52.037 -0.148 0.000 0.638 160 A CB -0.379 18.532 19.000 -0.149 0.000 0.812 160 A HN 0.614 nan 8.150 nan 0.000 0.446 161 E N -1.773 118.374 120.200 -0.088 0.000 2.152 161 E HA -0.101 4.250 4.350 0.003 0.000 0.192 161 E C -0.441 175.932 176.600 -0.378 0.000 0.983 161 E CA 0.716 56.984 56.400 -0.219 0.000 0.818 161 E CB -0.051 29.521 29.700 -0.213 0.000 0.758 161 E HN 0.767 nan 8.360 nan 0.000 0.467 162 Y N -0.582 119.773 120.300 0.093 0.000 2.638 162 Y HA 0.235 4.787 4.550 0.003 0.000 0.367 162 Y C -2.056 173.983 175.900 0.231 0.000 1.001 162 Y CA -2.197 56.015 58.100 0.186 0.000 1.133 162 Y CB 1.100 39.739 38.460 0.299 0.000 1.199 162 Y HN 0.031 nan 8.280 nan 0.000 0.642 163 P HA -0.185 nan 4.420 nan 0.000 0.228 163 P C 1.647 179.144 177.300 0.329 0.000 1.151 163 P CA 1.298 64.535 63.100 0.227 0.000 0.770 163 P CB 0.151 31.899 31.700 0.081 0.000 0.786 164 M N -3.148 116.644 119.600 0.320 0.000 2.558 164 M HA 0.100 4.581 4.480 0.003 0.000 0.255 164 M C 0.072 176.590 176.300 0.363 0.000 1.113 164 M CA 0.920 56.417 55.300 0.329 0.000 1.097 164 M CB -0.905 31.870 32.600 0.293 0.000 1.426 164 M HN -0.310 nan 8.290 nan 0.000 0.488 165 V N 2.217 122.332 119.914 0.336 0.000 2.483 165 V HA 0.362 4.484 4.120 0.003 0.000 0.295 165 V C -0.046 176.033 176.094 -0.024 0.000 1.035 165 V CA -0.886 61.462 62.300 0.079 0.000 0.896 165 V CB 1.818 33.582 31.823 -0.098 0.000 0.986 165 V HN 0.273 nan 8.190 nan 0.000 0.447 166 K N 4.040 124.255 120.400 -0.308 0.000 2.268 166 K HA 0.441 4.763 4.320 0.003 0.000 0.276 166 K C -1.334 175.073 176.600 -0.322 0.000 1.080 166 K CA -0.340 55.665 56.287 -0.471 0.000 0.910 166 K CB 0.288 32.354 32.500 -0.723 0.000 1.163 166 K HN 0.493 nan 8.250 nan 0.000 0.465 167 F N 3.704 123.605 119.950 -0.080 0.000 2.411 167 F HA 0.305 4.834 4.527 0.002 0.000 0.350 167 F C 0.146 175.944 175.800 -0.002 0.000 1.114 167 F CA -0.408 57.574 58.000 -0.031 0.000 1.135 167 F CB 0.957 39.933 39.000 -0.040 0.000 1.120 167 F HN 0.405 nan 8.300 nan 0.000 0.495 168 C N 2.733 122.156 119.300 0.206 0.000 2.889 168 C HA 0.768 5.230 4.460 0.003 0.000 0.307 168 C C -0.620 174.510 174.990 0.232 0.000 1.251 168 C CA -1.349 57.792 59.018 0.205 0.000 1.593 168 C CB 2.032 29.865 27.740 0.155 0.000 2.104 168 C HN 0.875 nan 8.230 nan 0.000 0.476 169 K N 1.401 121.935 120.400 0.223 0.000 2.426 169 K HA 0.906 5.228 4.320 0.003 0.000 0.251 169 K C -1.557 175.213 176.600 0.284 0.000 0.941 169 K CA -0.564 55.872 56.287 0.248 0.000 0.808 169 K CB 2.466 35.047 32.500 0.136 0.000 1.265 169 K HN 0.794 nan 8.250 nan 0.000 0.432 170 I N 1.098 121.831 120.570 0.272 0.000 2.710 170 I HA 0.248 4.419 4.170 0.003 0.000 0.290 170 I C -1.440 174.539 176.117 -0.229 0.000 1.318 170 I CA -0.782 60.559 61.300 0.068 0.000 1.045 170 I CB 2.102 40.120 38.000 0.029 0.000 1.307 170 I HN 0.689 nan 8.210 nan 0.000 0.424 171 K N 4.872 125.021 120.400 -0.420 0.000 2.382 171 K HA 0.297 4.619 4.320 0.003 0.000 0.275 171 K C 1.044 177.438 176.600 -0.343 0.000 1.009 171 K CA 0.568 56.483 56.287 -0.620 0.000 0.970 171 K CB 1.281 33.495 32.500 -0.475 0.000 0.934 171 K HN 0.734 nan 8.250 nan 0.000 0.479 172 A N 2.392 125.034 122.820 -0.297 0.000 1.940 172 A HA -0.174 4.148 4.320 0.003 0.000 0.219 172 A C 1.944 179.479 177.584 -0.081 0.000 1.176 172 A CA 1.878 53.831 52.037 -0.140 0.000 0.631 172 A CB -0.398 18.572 19.000 -0.051 0.000 0.814 172 A HN 0.729 nan 8.150 nan 0.000 0.446 173 S N 0.288 115.923 115.700 -0.109 0.000 2.442 173 S HA -0.129 4.342 4.470 0.003 0.000 0.236 173 S C 1.344 175.905 174.600 -0.065 0.000 1.007 173 S CA 1.537 59.694 58.200 -0.072 0.000 0.965 173 S CB -0.412 62.740 63.200 -0.079 0.000 0.773 173 S HN 0.770 nan 8.310 nan 0.000 0.504 174 N N 0.524 119.169 118.700 -0.092 0.000 2.299 174 N HA 0.026 4.768 4.740 0.003 0.000 0.187 174 N C 1.748 177.221 175.510 -0.062 0.000 1.099 174 N CA 0.836 53.844 53.050 -0.069 0.000 0.867 174 N CB -0.005 38.438 38.487 -0.073 0.000 0.974 174 N HN 0.523 nan 8.380 nan 0.000 0.477 175 T N -2.952 111.555 114.554 -0.078 0.000 2.857 175 T HA 0.060 4.411 4.350 0.003 0.000 0.266 175 T C 1.835 176.521 174.700 -0.023 0.000 1.048 175 T CA 1.051 63.100 62.100 -0.086 0.000 1.139 175 T CB -0.493 68.330 68.868 -0.075 0.000 0.874 175 T HN 0.216 nan 8.240 nan 0.000 0.455 176 G N 1.471 110.270 108.800 -0.001 0.000 2.162 176 G HA2 -0.132 3.830 3.960 0.003 0.000 0.260 176 G HA3 -0.132 3.830 3.960 0.003 0.000 0.260 176 G C 0.470 175.375 174.900 0.008 0.000 0.976 176 G CA 0.047 45.148 45.100 0.001 0.000 0.655 176 G HN 1.373 nan 8.290 nan 0.000 0.533 177 A N 0.396 123.238 122.820 0.037 0.000 3.077 177 A HA 0.648 4.969 4.320 0.003 0.000 0.255 177 A C 2.218 179.774 177.584 -0.046 0.000 1.728 177 A CA 1.391 53.428 52.037 0.001 0.000 1.383 177 A CB -1.060 17.955 19.000 0.026 0.000 1.097 177 A HN 2.394 nan 8.150 nan 0.000 0.634 178 G N 0.873 109.654 108.800 -0.033 0.000 2.672 178 G HA2 -0.350 3.612 3.960 0.003 0.000 0.332 178 G HA3 -0.350 3.612 3.960 0.003 0.000 0.332 178 G C 0.287 175.164 174.900 -0.039 0.000 1.213 178 G CA 0.885 45.961 45.100 -0.040 0.000 0.980 178 G HN 0.555 nan 8.290 nan 0.000 0.548 179 D N 0.226 120.589 120.400 -0.062 0.000 2.908 179 D HA 0.270 4.912 4.640 0.003 0.000 0.361 179 D C 1.740 177.982 176.300 -0.098 0.000 1.416 179 D CA 0.286 54.254 54.000 -0.054 0.000 0.796 179 D CB 0.341 41.117 40.800 -0.040 0.000 1.185 179 D HN 0.633 nan 8.370 nan 0.000 0.451 180 R N -0.556 119.832 120.500 -0.187 0.000 2.112 180 R HA 0.093 4.435 4.340 0.003 0.000 0.216 180 R C 0.105 176.192 176.300 -0.355 0.000 1.080 180 R CA 0.571 56.468 56.100 -0.338 0.000 0.996 180 R CB -0.141 29.834 30.300 -0.543 0.000 0.902 180 R HN -0.135 nan 8.270 nan 0.000 0.449 181 F N 2.620 122.543 119.950 -0.045 0.000 2.499 181 F HA 0.398 4.926 4.527 0.002 0.000 0.353 181 F C -0.209 175.569 175.800 -0.037 0.000 1.196 181 F CA -0.426 57.550 58.000 -0.041 0.000 1.244 181 F CB 0.858 39.821 39.000 -0.062 0.000 1.577 181 F HN -0.017 nan 8.300 nan 0.000 0.614 182 S N -0.138 115.622 115.700 0.100 0.000 2.767 182 S HA 0.254 4.726 4.470 0.003 0.000 0.300 182 S C 1.239 175.876 174.600 0.062 0.000 1.123 182 S CA -0.750 57.484 58.200 0.057 0.000 0.992 182 S CB 1.588 64.799 63.200 0.018 0.000 1.138 182 S HN 0.448 nan 8.310 nan 0.000 0.550 183 S N 2.097 117.821 115.700 0.040 0.000 2.420 183 S HA -0.166 4.306 4.470 0.003 0.000 0.237 183 S C 1.519 176.146 174.600 0.044 0.000 1.023 183 S CA 1.607 59.831 58.200 0.040 0.000 0.991 183 S CB -0.477 62.739 63.200 0.027 0.000 0.792 183 S HN 0.868 nan 8.310 nan 0.000 0.488 184 D N 0.748 121.171 120.400 0.038 0.000 2.347 184 D HA -0.013 4.629 4.640 0.003 0.000 0.215 184 D C 1.399 177.728 176.300 0.048 0.000 0.976 184 D CA 0.531 54.551 54.000 0.035 0.000 0.884 184 D CB -0.028 40.785 40.800 0.022 0.000 0.915 184 D HN 0.397 nan 8.370 nan 0.000 0.526 185 V N 0.508 120.463 119.914 0.068 0.000 3.212 185 V HA 0.113 4.234 4.120 0.003 0.000 0.244 185 V C 1.380 177.546 176.094 0.120 0.000 1.151 185 V CA -0.029 62.329 62.300 0.096 0.000 1.119 185 V CB 0.198 32.095 31.823 0.123 0.000 0.838 185 V HN 0.094 nan 8.190 nan 0.000 0.470 186 L N 2.093 123.385 121.223 0.114 0.000 2.426 186 L HA 0.246 4.587 4.340 0.003 0.000 0.271 186 L C -2.397 174.542 176.870 0.114 0.000 1.169 186 L CA -1.364 53.551 54.840 0.124 0.000 0.836 186 L CB 0.051 42.170 42.059 0.101 0.000 1.112 186 L HN 0.076 nan 8.230 nan 0.000 0.465 187 P HA 0.172 nan 4.420 nan 0.000 0.287 187 P C -0.982 176.444 177.300 0.211 0.000 1.281 187 P CA -0.286 62.960 63.100 0.244 0.000 0.781 187 P CB 1.005 32.877 31.700 0.287 0.000 0.903 188 T N 3.991 118.688 114.554 0.238 0.000 2.829 188 T HA 0.506 4.858 4.350 0.003 0.000 0.282 188 T C -0.471 174.391 174.700 0.270 0.000 0.990 188 T CA -0.326 61.903 62.100 0.215 0.000 1.028 188 T CB 0.578 69.558 68.868 0.186 0.000 0.951 188 T HN 0.123 nan 8.240 nan 0.000 0.460 189 L N 4.062 125.440 121.223 0.258 0.000 2.372 189 L HA 0.549 4.891 4.340 0.003 0.000 0.273 189 L C -1.604 175.411 176.870 0.242 0.000 0.989 189 L CA -0.667 54.339 54.840 0.277 0.000 0.841 189 L CB 0.971 43.185 42.059 0.259 0.000 1.225 189 L HN 0.458 nan 8.230 nan 0.000 0.414 190 L N 5.498 126.835 121.223 0.191 0.000 2.309 190 L HA 0.633 4.975 4.340 0.003 0.000 0.282 190 L C -0.483 176.414 176.870 0.045 0.000 1.036 190 L CA -0.349 54.539 54.840 0.080 0.000 0.806 190 L CB 1.903 44.112 42.059 0.250 0.000 1.220 190 L HN 0.256 nan 8.230 nan 0.000 0.429 191 V N 3.937 123.752 119.914 -0.164 0.000 2.407 191 V HA 0.462 4.584 4.120 0.003 0.000 0.291 191 V C -0.739 175.188 176.094 -0.280 0.000 1.018 191 V CA -0.755 61.473 62.300 -0.121 0.000 0.842 191 V CB 0.948 32.735 31.823 -0.061 0.000 0.996 191 V HN 0.482 nan 8.190 nan 0.000 0.426 192 Y N 2.632 122.884 120.300 -0.079 0.000 2.602 192 Y HA 0.774 5.326 4.550 0.003 0.000 0.330 192 Y C 0.218 176.061 175.900 -0.095 0.000 1.114 192 Y CA -1.019 57.029 58.100 -0.087 0.000 1.182 192 Y CB 2.009 40.399 38.460 -0.117 0.000 1.305 192 Y HN 0.499 nan 8.280 nan 0.000 0.502 193 K N 0.067 120.527 120.400 0.101 0.000 2.592 193 K HA 0.409 4.730 4.320 0.003 0.000 0.265 193 K C -0.377 176.229 176.600 0.011 0.000 1.006 193 K CA 0.171 56.470 56.287 0.020 0.000 0.907 193 K CB 0.996 33.492 32.500 -0.007 0.000 1.309 193 K HN 0.941 nan 8.250 nan 0.000 0.452 194 G N 2.773 111.563 108.800 -0.017 0.000 2.323 194 G HA2 -0.182 3.779 3.960 0.003 0.000 0.292 194 G HA3 -0.182 3.779 3.960 0.003 0.000 0.292 194 G C 0.832 175.728 174.900 -0.008 0.000 1.040 194 G CA 0.933 46.016 45.100 -0.028 0.000 0.942 194 G HN 1.683 nan 8.290 nan 0.000 0.506 195 G N -1.442 107.359 108.800 0.001 0.000 2.257 195 G HA2 -0.303 3.659 3.960 0.003 0.000 0.267 195 G HA3 -0.303 3.659 3.960 0.003 0.000 0.267 195 G C 0.290 175.258 174.900 0.112 0.000 0.984 195 G CA 1.143 46.254 45.100 0.019 0.000 0.626 195 G HN 1.058 nan 8.290 nan 0.000 0.540 196 E N -0.129 120.133 120.200 0.104 0.000 2.283 196 E HA 0.514 4.865 4.350 0.003 0.000 0.278 196 E C -0.261 176.396 176.600 0.095 0.000 1.027 196 E CA -0.923 55.529 56.400 0.086 0.000 0.843 196 E CB 1.723 31.433 29.700 0.016 0.000 1.062 196 E HN 0.171 nan 8.360 nan 0.000 0.401 197 L N 5.094 126.314 121.223 -0.005 0.000 2.295 197 L HA 0.128 4.469 4.340 0.003 0.000 0.288 197 L C 0.172 176.883 176.870 -0.265 0.000 1.079 197 L CA 0.499 55.135 54.840 -0.339 0.000 0.830 197 L CB 0.032 41.902 42.059 -0.315 0.000 1.200 197 L HN 0.709 nan 8.230 nan 0.000 0.438 198 L N 2.247 123.304 121.223 -0.277 0.000 2.023 198 L HA 0.088 4.429 4.340 0.003 0.000 0.205 198 L C 0.588 177.299 176.870 -0.265 0.000 1.073 198 L CA 0.644 55.366 54.840 -0.197 0.000 0.745 198 L CB -0.366 41.610 42.059 -0.138 0.000 0.900 198 L HN 0.636 nan 8.230 nan 0.000 0.435 199 S N -1.246 114.222 115.700 -0.388 0.000 2.537 199 S HA 0.312 4.783 4.470 0.003 0.000 0.270 199 S C -1.072 173.123 174.600 -0.675 0.000 1.142 199 S CA -0.759 57.079 58.200 -0.603 0.000 0.870 199 S CB 2.353 65.041 63.200 -0.852 0.000 1.112 199 S HN 0.214 nan 8.310 nan 0.000 0.466 200 N N 1.080 119.358 118.700 -0.704 0.000 2.531 200 N HA 0.528 5.270 4.740 0.003 0.000 0.268 200 N C -1.911 173.327 175.510 -0.453 0.000 1.023 200 N CA -0.344 52.453 53.050 -0.423 0.000 0.896 200 N CB 0.350 38.719 38.487 -0.197 0.000 1.233 200 N HN 0.338 nan 8.380 nan 0.000 0.512 201 F N 3.828 123.772 119.950 -0.010 0.000 2.391 201 F HA 0.462 4.991 4.527 0.002 0.000 0.359 201 F C 0.402 176.225 175.800 0.038 0.000 1.122 201 F CA -0.720 57.288 58.000 0.012 0.000 1.120 201 F CB 0.749 39.771 39.000 0.036 0.000 1.142 201 F HN 0.235 nan 8.300 nan 0.000 0.483 202 I N 2.743 123.433 120.570 0.200 0.000 2.365 202 I HA 0.149 4.321 4.170 0.003 0.000 0.291 202 I C 0.381 176.566 176.117 0.112 0.000 1.004 202 I CA -0.449 60.936 61.300 0.143 0.000 1.311 202 I CB 0.981 39.042 38.000 0.101 0.000 1.401 202 I HN 0.677 nan 8.210 nan 0.000 0.491 203 S N 2.822 118.576 115.700 0.089 0.000 3.628 203 S HA -0.125 4.347 4.470 0.003 0.000 0.373 203 S C 1.300 175.876 174.600 -0.039 0.000 0.968 203 S CA 0.291 58.513 58.200 0.037 0.000 1.215 203 S CB -1.462 61.757 63.200 0.032 0.000 0.912 203 S HN 0.580 nan 8.310 nan 0.000 0.495 204 V N 0.922 120.793 119.914 -0.072 0.000 2.317 204 V HA -0.327 3.795 4.120 0.003 0.000 0.251 204 V C 2.803 178.615 176.094 -0.470 0.000 1.065 204 V CA 2.523 64.645 62.300 -0.298 0.000 1.049 204 V CB -1.637 29.990 31.823 -0.327 0.000 0.651 204 V HN 1.005 nan 8.190 nan 0.000 0.450 205 T N -1.444 112.899 114.554 -0.350 0.000 2.803 205 T HA -0.244 4.108 4.350 0.003 0.000 0.269 205 T C 1.584 176.112 174.700 -0.286 0.000 1.052 205 T CA 1.641 63.500 62.100 -0.403 0.000 1.136 205 T CB -0.526 68.257 68.868 -0.142 0.000 0.864 205 T HN 0.616 nan 8.240 nan 0.000 0.467 206 E N 1.168 121.263 120.200 -0.175 0.000 2.409 206 E HA -0.071 4.281 4.350 0.003 0.000 0.198 206 E C 1.522 178.044 176.600 -0.130 0.000 1.024 206 E CA 0.654 56.990 56.400 -0.107 0.000 0.861 206 E CB -0.079 29.591 29.700 -0.048 0.000 0.788 206 E HN 0.700 nan 8.360 nan 0.000 0.521 207 Q N 0.150 119.810 119.800 -0.234 0.000 2.186 207 Q HA 0.282 4.623 4.340 0.003 0.000 0.241 207 Q C -0.260 175.553 176.000 -0.313 0.000 0.849 207 Q CA -0.099 55.579 55.803 -0.209 0.000 1.053 207 Q CB 0.703 29.343 28.738 -0.164 0.000 1.146 207 Q HN 0.093 nan 8.270 nan 0.000 0.475 208 L N -0.862 120.156 121.223 -0.342 0.000 2.277 208 L HA 0.753 5.094 4.340 0.003 0.000 0.254 208 L C -0.344 176.430 176.870 -0.159 0.000 1.044 208 L CA -1.488 53.137 54.840 -0.358 0.000 0.842 208 L CB 1.194 42.786 42.059 -0.779 0.000 1.422 208 L HN -0.017 nan 8.230 nan 0.000 0.422 209 A N -0.170 122.618 122.820 -0.053 0.000 2.425 209 A HA 0.139 4.460 4.320 0.003 0.000 0.242 209 A C 0.937 178.575 177.584 0.090 0.000 1.077 209 A CA 0.001 52.060 52.037 0.036 0.000 0.781 209 A CB 0.108 19.151 19.000 0.073 0.000 1.020 209 A HN 0.902 nan 8.150 nan 0.000 0.494 210 E N 0.586 120.815 120.200 0.048 0.000 2.114 210 E HA -0.201 4.151 4.350 0.003 0.000 0.199 210 E C -0.147 176.465 176.600 0.020 0.000 1.008 210 E CA 1.717 58.140 56.400 0.039 0.000 0.810 210 E CB 0.006 29.714 29.700 0.012 0.000 0.739 210 E HN 0.780 nan 8.360 nan 0.000 0.456 211 E N 0.222 120.398 120.200 -0.039 0.000 2.437 211 E HA 0.190 4.542 4.350 0.003 0.000 0.238 211 E C -0.919 175.451 176.600 -0.383 0.000 0.969 211 E CA -0.481 55.768 56.400 -0.252 0.000 0.759 211 E CB 0.610 30.191 29.700 -0.199 0.000 1.283 211 E HN 0.067 nan 8.360 nan 0.000 0.416 212 F N 0.354 120.010 119.950 -0.490 0.000 2.410 212 F HA 0.804 5.332 4.527 0.003 0.000 0.324 212 F C -0.496 174.818 175.800 -0.810 0.000 1.093 212 F CA -0.889 56.836 58.000 -0.458 0.000 1.028 212 F CB 0.622 39.482 39.000 -0.232 0.000 1.309 212 F HN 0.047 nan 8.300 nan 0.000 0.499 213 F N -1.643 118.383 119.950 0.126 0.000 2.824 213 F HA 0.401 4.929 4.527 0.003 0.000 0.330 213 F C 1.436 177.310 175.800 0.123 0.000 1.175 213 F CA -0.790 57.216 58.000 0.010 0.000 0.974 213 F CB 0.988 39.980 39.000 -0.013 0.000 1.430 213 F HN 0.543 nan 8.300 nan 0.000 0.507 214 T N 0.084 114.802 114.554 0.273 0.000 2.653 214 T HA -0.192 4.160 4.350 0.003 0.000 0.268 214 T C 2.045 176.847 174.700 0.170 0.000 1.035 214 T CA 2.019 64.218 62.100 0.164 0.000 1.154 214 T CB -0.810 68.114 68.868 0.094 0.000 0.862 214 T HN 0.843 nan 8.240 nan 0.000 0.441 215 G N 1.255 110.163 108.800 0.180 0.000 2.450 215 G HA2 -0.236 3.725 3.960 0.003 0.000 0.220 215 G HA3 -0.236 3.725 3.960 0.003 0.000 0.220 215 G C 1.155 176.149 174.900 0.157 0.000 1.130 215 G CA 1.283 46.475 45.100 0.153 0.000 0.760 215 G HN 0.504 nan 8.290 nan 0.000 0.557 216 D N -0.178 120.337 120.400 0.191 0.000 2.097 216 D HA -0.054 4.587 4.640 0.003 0.000 0.197 216 D C 2.684 179.034 176.300 0.083 0.000 0.984 216 D CA 0.882 54.966 54.000 0.139 0.000 0.826 216 D CB -0.063 40.837 40.800 0.166 0.000 0.973 216 D HN 0.201 nan 8.370 nan 0.000 0.460 217 V N 0.840 120.799 119.914 0.076 0.000 2.407 217 V HA -0.233 3.889 4.120 0.003 0.000 0.248 217 V C 2.300 178.461 176.094 0.112 0.000 1.055 217 V CA 1.671 63.989 62.300 0.030 0.000 1.049 217 V CB -0.532 31.304 31.823 0.021 0.000 0.662 217 V HN 0.245 nan 8.190 nan 0.000 0.455 218 E N 0.625 120.895 120.200 0.116 0.000 2.038 218 E HA -0.231 4.120 4.350 0.003 0.000 0.195 218 E C 2.337 179.000 176.600 0.106 0.000 1.000 218 E CA 1.908 58.377 56.400 0.116 0.000 0.803 218 E CB -0.142 29.661 29.700 0.171 0.000 0.750 218 E HN 0.607 nan 8.360 nan 0.000 0.448 219 S N 0.318 116.088 115.700 0.116 0.000 2.359 219 S HA -0.181 4.290 4.470 0.003 0.000 0.224 219 S C 1.576 176.238 174.600 0.102 0.000 1.035 219 S CA 1.320 59.578 58.200 0.097 0.000 1.018 219 S CB -0.590 62.667 63.200 0.094 0.000 0.876 219 S HN 0.392 nan 8.310 nan 0.000 0.448 220 F N 2.429 122.364 119.950 -0.027 0.000 2.069 220 F HA -0.121 4.407 4.527 0.002 0.000 0.298 220 F C 1.884 177.715 175.800 0.052 0.000 1.113 220 F CA 1.413 59.395 58.000 -0.031 0.000 1.214 220 F CB -0.491 38.426 39.000 -0.138 0.000 0.978 220 F HN 0.082 nan 8.300 nan 0.000 0.474 221 L N -0.079 121.180 121.223 0.060 0.000 2.131 221 L HA -0.232 4.110 4.340 0.003 0.000 0.210 221 L C 2.039 178.908 176.870 -0.002 0.000 1.092 221 L CA 1.699 56.532 54.840 -0.012 0.000 0.759 221 L CB -0.921 41.161 42.059 0.039 0.000 0.903 221 L HN 0.254 nan 8.230 nan 0.000 0.435 222 N N -0.085 118.613 118.700 -0.003 0.000 2.244 222 N HA -0.165 4.576 4.740 0.003 0.000 0.183 222 N C 1.269 176.753 175.510 -0.042 0.000 1.016 222 N CA 0.699 53.747 53.050 -0.004 0.000 0.866 222 N CB 0.093 38.594 38.487 0.023 0.000 0.980 222 N HN 0.360 nan 8.380 nan 0.000 0.430 223 E N -0.742 119.392 120.200 -0.110 0.000 2.526 223 E HA -0.097 4.255 4.350 0.003 0.000 0.198 223 E C 0.011 176.371 176.600 -0.401 0.000 1.091 223 E CA 0.483 56.738 56.400 -0.242 0.000 0.880 223 E CB 0.216 29.736 29.700 -0.300 0.000 0.873 223 E HN 0.538 nan 8.360 nan 0.000 0.527 224 Y N -1.119 119.073 120.300 -0.180 0.000 2.563 224 Y HA 0.245 4.797 4.550 0.003 0.000 0.250 224 Y C 1.384 177.245 175.900 -0.064 0.000 1.126 224 Y CA 0.074 58.099 58.100 -0.125 0.000 1.231 224 Y CB 1.465 39.847 38.460 -0.131 0.000 1.288 224 Y HN 0.051 nan 8.280 nan 0.000 0.537 225 G N 1.186 110.020 108.800 0.057 0.000 2.225 225 G HA2 -0.306 3.655 3.960 0.003 0.000 0.267 225 G HA3 -0.306 3.655 3.960 0.003 0.000 0.267 225 G C 0.744 175.670 174.900 0.044 0.000 1.024 225 G CA 0.898 46.022 45.100 0.039 0.000 0.784 225 G HN 0.459 nan 8.290 nan 0.000 0.507 226 L N -1.311 119.942 121.223 0.051 0.000 2.529 226 L HA 0.386 4.728 4.340 0.003 0.000 0.223 226 L C 1.355 178.211 176.870 -0.024 0.000 1.113 226 L CA 0.232 55.088 54.840 0.025 0.000 0.861 226 L CB 0.105 42.199 42.059 0.058 0.000 1.012 226 L HN 0.220 nan 8.230 nan 0.000 0.461 227 L N 0.146 121.342 121.223 -0.045 0.000 2.307 227 L HA 0.413 4.755 4.340 0.003 0.000 0.284 227 L C -2.002 174.855 176.870 -0.023 0.000 1.023 227 L CA -1.798 52.964 54.840 -0.131 0.000 0.810 227 L CB 1.654 43.524 42.059 -0.315 0.000 1.231 227 L HN -0.177 nan 8.230 nan 0.000 0.423 228 P HA 0.179 nan 4.420 nan 0.000 0.302 228 P C -0.680 176.768 177.300 0.247 0.000 1.301 228 P CA -0.519 62.673 63.100 0.154 0.000 0.745 228 P CB 0.548 32.371 31.700 0.204 0.000 1.331 229 E N -0.344 119.990 120.200 0.223 0.000 2.254 229 E HA 0.280 4.632 4.350 0.003 0.000 0.261 229 E C -0.215 176.492 176.600 0.179 0.000 1.051 229 E CA -0.700 55.827 56.400 0.212 0.000 0.902 229 E CB 0.909 30.689 29.700 0.134 0.000 1.168 229 E HN 0.250 nan 8.360 nan 0.000 0.423 230 K N 0.000 120.440 120.400 0.066 0.000 2.780 230 K HA 0.000 4.322 4.320 0.003 0.000 0.191 230 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 230 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543