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 3i10_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXHVETI KNTFLNPKSN KVLVVAHRGN DATA SEQUENCE WRSAPENSTA AIDSAIAXKV DIVEIDIQKT KDGQLILXHD NTLDRTTTGK DATA SEQUENCE GEIKNWTLAD IKKLKLKDKD GKVTNYVVPT LEEALLTAKG KIXVNLDKAY DATA SEQUENCE DIFDDVYAIL EKTETQNQVI XKGGQPIETV KREFGSYLDK VLYXPVIDLG DATA SEQUENCE NKEAEKIITD YLKELRPAAF EIIYSDPKNP LPPKIKQLLF KKSLIWYNTL DATA SEQUENCE WGSLAGNHDD NLALTDPEKS YGYLIEQLGA RILQTDQPAY LLDYLRKKGW DATA SEQUENCE HN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 0 G C 0.000 174.945 174.900 0.076 0.000 0.946 0 G CA 0.000 45.131 45.100 0.051 0.000 0.502 26 V N 1.238 121.111 119.914 -0.068 0.000 2.490 26 V HA -0.154 3.980 4.120 0.023 0.000 0.250 26 V C 1.646 177.665 176.094 -0.125 0.000 1.061 26 V CA 2.768 64.994 62.300 -0.125 0.000 1.064 26 V CB -0.091 31.698 31.823 -0.057 0.000 0.670 26 V HN 0.442 nan 8.190 nan 0.000 0.461 27 E N -0.293 119.861 120.200 -0.077 0.000 2.106 27 E HA -0.137 4.226 4.350 0.023 0.000 0.192 27 E C 2.234 178.791 176.600 -0.072 0.000 0.984 27 E CA 1.749 58.119 56.400 -0.051 0.000 0.806 27 E CB -0.504 29.185 29.700 -0.018 0.000 0.750 27 E HN 0.620 nan 8.360 nan 0.000 0.458 28 T N 0.725 115.209 114.554 -0.117 0.000 2.708 28 T HA -0.107 4.257 4.350 0.023 0.000 0.266 28 T C 1.917 176.517 174.700 -0.167 0.000 1.037 28 T CA 1.031 63.057 62.100 -0.124 0.000 1.146 28 T CB -0.268 68.535 68.868 -0.109 0.000 0.865 28 T HN 0.091 nan 8.240 nan 0.000 0.435 29 I N 0.771 121.162 120.570 -0.298 0.000 2.163 29 I HA -0.215 3.968 4.170 0.023 0.000 0.243 29 I C 2.521 178.607 176.117 -0.052 0.000 1.085 29 I CA 1.436 62.615 61.300 -0.201 0.000 1.347 29 I CB -0.293 37.562 38.000 -0.241 0.000 1.044 29 I HN 0.181 nan 8.210 nan 0.000 0.408 30 K N 0.551 120.927 120.400 -0.042 0.000 2.152 30 K HA -0.171 4.163 4.320 0.023 0.000 0.206 30 K C 1.842 178.495 176.600 0.089 0.000 1.048 30 K CA 1.368 57.687 56.287 0.053 0.000 0.933 30 K CB -0.227 32.287 32.500 0.024 0.000 0.721 30 K HN 0.276 nan 8.250 nan 0.000 0.447 31 N N 0.090 118.806 118.700 0.026 0.000 2.149 31 N HA -0.133 4.621 4.740 0.023 0.000 0.188 31 N C 1.606 177.128 175.510 0.020 0.000 1.019 31 N CA 1.530 54.590 53.050 0.018 0.000 0.857 31 N CB -0.468 38.015 38.487 -0.007 0.000 0.997 31 N HN 0.153 nan 8.380 nan 0.000 0.426 32 T N 0.154 114.724 114.554 0.025 0.000 2.851 32 T HA 0.005 4.369 4.350 0.023 0.000 0.262 32 T C 1.578 176.313 174.700 0.060 0.000 1.043 32 T CA 0.228 62.340 62.100 0.019 0.000 1.140 32 T CB -0.363 68.505 68.868 -0.000 0.000 0.872 32 T HN 0.160 nan 8.240 nan 0.000 0.446 33 F N 1.803 121.738 119.950 -0.025 0.000 2.202 33 F HA 0.023 4.565 4.527 0.024 0.000 0.301 33 F C 1.506 177.309 175.800 0.005 0.000 1.082 33 F CA 1.124 59.124 58.000 0.001 0.000 1.313 33 F CB -0.330 38.677 39.000 0.010 0.000 1.024 33 F HN 0.064 nan 8.300 nan 0.000 0.495 34 L N -0.059 121.187 121.223 0.039 0.000 2.612 34 L HA 0.046 4.400 4.340 0.023 0.000 0.230 34 L C 0.021 176.852 176.870 -0.065 0.000 1.140 34 L CA 0.010 54.832 54.840 -0.029 0.000 0.896 34 L CB -0.721 41.371 42.059 0.056 0.000 1.065 34 L HN 0.046 nan 8.230 nan 0.000 0.447 35 N N 1.030 119.682 118.700 -0.080 0.000 2.621 35 N HA 0.192 4.945 4.740 0.023 0.000 0.237 35 N C -1.766 173.671 175.510 -0.123 0.000 0.997 35 N CA -2.211 50.789 53.050 -0.083 0.000 0.918 35 N CB 1.268 39.718 38.487 -0.062 0.000 1.122 35 N HN -0.158 nan 8.380 nan 0.000 0.510 36 P HA -0.042 nan 4.420 nan 0.000 0.234 36 P C -0.001 177.172 177.300 -0.212 0.000 1.167 36 P CA 0.893 63.898 63.100 -0.158 0.000 0.763 36 P CB 0.315 31.942 31.700 -0.122 0.000 0.835 37 K N -0.357 119.930 120.400 -0.187 0.000 2.387 37 K HA 0.126 4.459 4.320 0.023 0.000 0.198 37 K C 0.861 177.345 176.600 -0.194 0.000 1.022 37 K CA -0.135 56.020 56.287 -0.220 0.000 1.128 37 K CB 0.083 32.492 32.500 -0.152 0.000 0.853 37 K HN -0.042 nan 8.250 nan 0.000 0.523 38 S N 1.576 117.178 115.700 -0.164 0.000 2.546 38 S HA 0.001 4.484 4.470 0.023 0.000 0.290 38 S C 0.626 175.144 174.600 -0.138 0.000 1.290 38 S CA -0.185 57.942 58.200 -0.123 0.000 1.069 38 S CB 0.240 63.382 63.200 -0.097 0.000 0.846 38 S HN 0.228 nan 8.310 nan 0.000 0.495 39 N N 2.942 121.580 118.700 -0.103 0.000 2.238 39 N HA 0.168 4.922 4.740 0.023 0.000 0.222 39 N C -0.665 174.781 175.510 -0.107 0.000 1.133 39 N CA -0.066 52.914 53.050 -0.116 0.000 0.854 39 N CB 0.400 38.840 38.487 -0.079 0.000 1.041 39 N HN 0.456 nan 8.380 nan 0.000 0.510 40 K N 0.486 120.845 120.400 -0.068 0.000 2.123 40 K HA 0.459 4.793 4.320 0.023 0.000 0.248 40 K C -0.203 176.383 176.600 -0.023 0.000 0.969 40 K CA -0.720 55.555 56.287 -0.019 0.000 0.882 40 K CB 2.226 34.707 32.500 -0.032 0.000 1.080 40 K HN -0.317 nan 8.250 nan 0.000 0.441 41 V N 3.300 123.249 119.914 0.057 0.000 2.378 41 V HA 0.328 4.462 4.120 0.023 0.000 0.288 41 V C 0.141 176.328 176.094 0.155 0.000 1.016 41 V CA -0.882 61.461 62.300 0.071 0.000 0.840 41 V CB 1.176 33.052 31.823 0.088 0.000 0.994 41 V HN 0.506 nan 8.190 nan 0.000 0.431 42 L N 4.797 126.074 121.223 0.090 0.000 2.395 42 L HA 0.490 4.843 4.340 0.023 0.000 0.269 42 L C -0.226 176.645 176.870 0.002 0.000 1.133 42 L CA -0.477 54.424 54.840 0.102 0.000 0.812 42 L CB 1.360 43.464 42.059 0.075 0.000 1.125 42 L HN 0.336 nan 8.230 nan 0.000 0.452 43 V N 3.491 123.406 119.914 0.001 0.000 2.398 43 V HA 0.301 4.435 4.120 0.023 0.000 0.286 43 V C 0.023 176.025 176.094 -0.153 0.000 1.026 43 V CA -0.606 61.621 62.300 -0.122 0.000 0.868 43 V CB 1.876 33.605 31.823 -0.156 0.000 0.982 43 V HN 0.411 nan 8.190 nan 0.000 0.443 44 V N 4.218 123.982 119.914 -0.250 0.000 2.370 44 V HA 0.612 4.746 4.120 0.023 0.000 0.283 44 V C 0.551 176.586 176.094 -0.099 0.000 1.023 44 V CA -0.647 61.517 62.300 -0.227 0.000 0.857 44 V CB 1.509 33.052 31.823 -0.468 0.000 0.985 44 V HN 0.953 nan 8.190 nan 0.000 0.443 45 A N 3.960 126.763 122.820 -0.029 0.000 2.343 45 A HA 0.278 4.612 4.320 0.023 0.000 0.305 45 A C 0.316 177.978 177.584 0.130 0.000 1.308 45 A CA -0.302 51.753 52.037 0.029 0.000 0.949 45 A CB -0.452 18.546 19.000 -0.004 0.000 1.148 45 A HN 0.985 nan 8.150 nan 0.000 0.545 46 H N 3.239 122.368 119.070 0.098 0.000 3.184 46 H HA 0.033 4.604 4.556 0.025 0.000 0.274 46 H C 0.291 175.773 175.328 0.256 0.000 0.962 46 H CA 0.734 56.885 56.048 0.172 0.000 1.441 46 H CB -0.013 29.864 29.762 0.192 0.000 1.518 46 H HN 0.896 nan 8.280 nan 0.000 0.539 47 R N 2.421 122.863 120.500 -0.098 0.000 3.776 47 R HA -0.201 4.153 4.340 0.023 0.000 0.312 47 R C 0.766 177.101 176.300 0.058 0.000 1.181 47 R CA 0.495 56.541 56.100 -0.090 0.000 0.836 47 R CB -2.009 28.136 30.300 -0.258 0.000 1.324 47 R HN 1.111 nan 8.270 nan 0.000 0.501 48 G N 0.655 109.496 108.800 0.067 0.000 2.760 48 G HA2 -0.334 3.639 3.960 0.023 0.000 0.246 48 G HA3 -0.334 3.639 3.960 0.023 0.000 0.246 48 G C -0.566 174.366 174.900 0.053 0.000 1.359 48 G CA -0.018 45.111 45.100 0.048 0.000 0.861 48 G HN 0.279 nan 8.290 nan 0.000 0.541 49 N N 1.646 120.336 118.700 -0.016 0.000 2.895 49 N HA 0.174 4.928 4.740 0.023 0.000 0.277 49 N C 1.596 177.052 175.510 -0.090 0.000 1.185 49 N CA 0.142 53.126 53.050 -0.109 0.000 1.106 49 N CB -0.465 37.958 38.487 -0.107 0.000 1.422 49 N HN 0.675 nan 8.380 nan 0.000 0.521 50 W N 2.198 123.484 121.300 -0.023 0.000 2.525 50 W HA -0.002 4.670 4.660 0.020 0.000 0.259 50 W C 0.551 177.069 176.519 -0.002 0.000 1.253 50 W CA -0.234 57.097 57.345 -0.023 0.000 1.262 50 W CB -0.326 29.115 29.460 -0.031 0.000 1.122 50 W HN 0.344 nan 8.180 nan 0.000 0.607 51 R N 0.751 120.933 120.500 -0.530 0.000 2.237 51 R HA -0.050 4.304 4.340 0.023 0.000 0.219 51 R C 1.836 178.073 176.300 -0.104 0.000 1.080 51 R CA 1.429 57.300 56.100 -0.382 0.000 0.995 51 R CB -0.042 29.933 30.300 -0.541 0.000 0.875 51 R HN 0.059 nan 8.270 nan 0.000 0.462 52 S N -1.096 114.567 115.700 -0.061 0.000 2.526 52 S HA 0.354 4.838 4.470 0.023 0.000 0.220 52 S C -0.014 174.613 174.600 0.045 0.000 1.017 52 S CA 0.010 58.207 58.200 -0.006 0.000 0.930 52 S CB 1.399 64.581 63.200 -0.030 0.000 0.856 52 S HN 0.361 nan 8.310 nan 0.000 0.497 53 A N 1.423 124.282 122.820 0.064 0.000 2.586 53 A HA 0.692 5.026 4.320 0.023 0.000 0.290 53 A C -3.292 174.348 177.584 0.094 0.000 1.086 53 A CA -1.523 50.553 52.037 0.065 0.000 0.665 53 A CB 0.130 19.086 19.000 -0.074 0.000 1.279 53 A HN -0.055 nan 8.150 nan 0.000 0.423 54 P HA 0.200 nan 4.420 nan 0.000 0.266 54 P C -0.317 177.021 177.300 0.064 0.000 1.195 54 P CA 0.203 63.353 63.100 0.083 0.000 0.768 54 P CB 0.288 32.032 31.700 0.074 0.000 0.838 55 E N 2.682 122.926 120.200 0.073 0.000 2.459 55 E HA -0.083 4.280 4.350 0.023 0.000 0.264 55 E C -0.086 176.506 176.600 -0.014 0.000 1.055 55 E CA -0.375 56.047 56.400 0.037 0.000 0.957 55 E CB -0.369 29.253 29.700 -0.130 0.000 0.952 55 E HN 0.285 nan 8.360 nan 0.000 0.448 56 N N 0.200 118.890 118.700 -0.017 0.000 2.727 56 N HA -0.190 4.563 4.740 0.023 0.000 0.249 56 N C -1.207 174.280 175.510 -0.038 0.000 1.048 56 N CA 1.453 54.486 53.050 -0.028 0.000 0.714 56 N CB -1.413 37.057 38.487 -0.027 0.000 0.959 56 N HN 0.692 nan 8.380 nan 0.000 0.544 57 S N -3.128 112.538 115.700 -0.057 0.000 2.600 57 S HA 0.584 5.068 4.470 0.023 0.000 0.300 57 S C 1.552 176.080 174.600 -0.119 0.000 1.087 57 S CA 0.083 58.221 58.200 -0.102 0.000 0.965 57 S CB 1.973 65.066 63.200 -0.177 0.000 1.089 57 S HN 0.193 nan 8.310 nan 0.000 0.496 58 T N -1.057 113.419 114.554 -0.129 0.000 2.867 58 T HA -0.014 4.349 4.350 0.023 0.000 0.268 58 T C 1.967 176.571 174.700 -0.160 0.000 1.057 58 T CA 1.059 63.093 62.100 -0.110 0.000 1.136 58 T CB -0.914 67.912 68.868 -0.070 0.000 0.874 58 T HN 0.933 nan 8.240 nan 0.000 0.466 59 A N 1.859 124.491 122.820 -0.314 0.000 1.933 59 A HA 0.349 4.683 4.320 0.023 0.000 0.218 59 A C 2.796 180.262 177.584 -0.198 0.000 1.175 59 A CA 1.710 53.537 52.037 -0.349 0.000 0.628 59 A CB -1.320 17.177 19.000 -0.838 0.000 0.814 59 A HN 0.739 nan 8.150 nan 0.000 0.444 60 A N -0.229 122.491 122.820 -0.167 0.000 1.969 60 A HA -0.002 4.332 4.320 0.023 0.000 0.218 60 A C 2.069 179.622 177.584 -0.051 0.000 1.169 60 A CA 1.351 53.345 52.037 -0.072 0.000 0.635 60 A CB -0.532 18.457 19.000 -0.017 0.000 0.810 60 A HN 0.504 nan 8.150 nan 0.000 0.445 61 I N -0.157 120.378 120.570 -0.057 0.000 2.202 61 I HA -0.209 3.974 4.170 0.023 0.000 0.242 61 I C 1.839 177.934 176.117 -0.036 0.000 1.091 61 I CA 1.284 62.561 61.300 -0.038 0.000 1.368 61 I CB -0.484 37.494 38.000 -0.037 0.000 1.058 61 I HN 0.214 nan 8.210 nan 0.000 0.410 62 D N 0.401 120.773 120.400 -0.048 0.000 2.116 62 D HA -0.218 4.435 4.640 0.023 0.000 0.193 62 D C 2.280 178.561 176.300 -0.031 0.000 0.998 62 D CA 1.765 55.744 54.000 -0.035 0.000 0.836 62 D CB -0.305 40.472 40.800 -0.039 0.000 0.951 62 D HN 0.196 nan 8.370 nan 0.000 0.449 63 S N -0.072 115.604 115.700 -0.040 0.000 2.368 63 S HA -0.118 4.366 4.470 0.023 0.000 0.224 63 S C 2.052 176.631 174.600 -0.036 0.000 1.029 63 S CA 1.494 59.672 58.200 -0.036 0.000 0.988 63 S CB -0.193 62.981 63.200 -0.043 0.000 0.838 63 S HN 0.259 nan 8.310 nan 0.000 0.462 64 A N 1.379 124.178 122.820 -0.035 0.000 1.908 64 A HA -0.039 4.295 4.320 0.023 0.000 0.218 64 A C 2.116 179.691 177.584 -0.014 0.000 1.181 64 A CA 1.640 53.660 52.037 -0.029 0.000 0.627 64 A CB -0.816 18.170 19.000 -0.022 0.000 0.818 64 A HN 0.635 nan 8.150 nan 0.000 0.445 65 I N -0.169 120.396 120.570 -0.008 0.000 2.179 65 I HA -0.161 4.023 4.170 0.023 0.000 0.242 65 I C 1.970 178.079 176.117 -0.013 0.000 1.088 65 I CA 0.466 61.769 61.300 0.004 0.000 1.357 65 I CB -0.565 37.437 38.000 0.004 0.000 1.051 65 I HN 0.379 nan 8.210 nan 0.000 0.409 69 V N 1.984 121.919 119.914 0.034 0.000 2.872 69 V HA -0.039 4.094 4.120 0.023 0.000 0.307 69 V C 1.423 177.569 176.094 0.087 0.000 1.072 69 V CA 0.704 63.018 62.300 0.023 0.000 1.148 69 V CB 0.664 32.476 31.823 -0.019 0.000 0.954 69 V HN 0.267 nan 8.190 nan 0.000 0.490 70 D N 2.445 122.895 120.400 0.082 0.000 2.201 70 D HA 0.171 4.825 4.640 0.023 0.000 0.209 70 D C 0.297 176.593 176.300 -0.007 0.000 0.961 70 D CA 1.288 55.328 54.000 0.066 0.000 0.861 70 D CB 0.652 41.504 40.800 0.086 0.000 0.997 70 D HN 0.399 nan 8.370 nan 0.000 0.486 71 I N 0.804 121.355 120.570 -0.032 0.000 2.619 71 I HA 0.193 4.377 4.170 0.023 0.000 0.292 71 I C -0.894 175.208 176.117 -0.024 0.000 1.100 71 I CA -0.914 60.358 61.300 -0.047 0.000 1.043 71 I CB 3.463 41.420 38.000 -0.073 0.000 1.239 71 I HN -0.319 nan 8.210 nan 0.000 0.420 72 V N 5.561 125.473 119.914 -0.003 0.000 2.435 72 V HA 0.415 4.548 4.120 0.023 0.000 0.290 72 V C -0.267 175.860 176.094 0.055 0.000 1.030 72 V CA -0.168 62.143 62.300 0.019 0.000 0.881 72 V CB 1.741 33.567 31.823 0.006 0.000 0.983 72 V HN 0.767 nan 8.190 nan 0.000 0.445 73 E N 7.017 127.278 120.200 0.102 0.000 2.197 73 E HA 0.465 4.829 4.350 0.023 0.000 0.281 73 E C -1.029 175.620 176.600 0.082 0.000 0.995 73 E CA -0.449 56.037 56.400 0.144 0.000 0.808 73 E CB 1.530 31.393 29.700 0.272 0.000 1.093 73 E HN 0.763 nan 8.360 nan 0.000 0.394 74 I N 0.560 121.163 120.570 0.055 0.000 2.686 74 I HA 0.517 4.701 4.170 0.023 0.000 0.295 74 I C -0.834 175.302 176.117 0.030 0.000 1.114 74 I CA -1.004 60.310 61.300 0.024 0.000 1.038 74 I CB 2.365 40.364 38.000 -0.000 0.000 1.238 74 I HN 0.126 nan 8.210 nan 0.000 0.420 75 D N 5.931 126.351 120.400 0.034 0.000 2.163 75 D HA 0.527 5.180 4.640 0.023 0.000 0.248 75 D C -0.413 175.885 176.300 -0.003 0.000 1.035 75 D CA -0.158 53.866 54.000 0.041 0.000 0.872 75 D CB 2.816 43.676 40.800 0.099 0.000 1.183 75 D HN 0.285 nan 8.370 nan 0.000 0.445 76 I N 1.571 122.128 120.570 -0.022 0.000 2.493 76 I HA 0.267 4.451 4.170 0.023 0.000 0.298 76 I C 0.256 176.347 176.117 -0.043 0.000 0.998 76 I CA -0.674 60.605 61.300 -0.036 0.000 1.137 76 I CB 1.579 39.552 38.000 -0.046 0.000 1.310 76 I HN 0.143 nan 8.210 nan 0.000 0.445 77 Q N 3.386 123.162 119.800 -0.039 0.000 2.495 77 Q HA 0.477 4.830 4.340 0.023 0.000 0.287 77 Q C -0.990 174.998 176.000 -0.020 0.000 1.078 77 Q CA -0.901 54.880 55.803 -0.036 0.000 0.793 77 Q CB 3.533 32.244 28.738 -0.045 0.000 1.459 77 Q HN 0.482 nan 8.270 nan 0.000 0.422 78 K N 1.015 121.410 120.400 -0.009 0.000 2.292 78 K HA 0.409 4.742 4.320 0.023 0.000 0.257 78 K C -0.235 176.378 176.600 0.021 0.000 0.940 78 K CA -0.203 56.087 56.287 0.005 0.000 0.811 78 K CB 1.245 33.749 32.500 0.007 0.000 1.120 78 K HN 0.772 nan 8.250 nan 0.000 0.428 79 T N 0.120 114.693 114.554 0.032 0.000 2.754 79 T HA 0.108 4.471 4.350 0.023 0.000 0.286 79 T C 1.279 176.016 174.700 0.063 0.000 0.997 79 T CA -0.389 61.748 62.100 0.061 0.000 0.982 79 T CB 1.125 70.036 68.868 0.071 0.000 1.027 79 T HN 0.752 nan 8.240 nan 0.000 0.529 80 K N 0.402 120.852 120.400 0.084 0.000 2.063 80 K HA -0.174 4.160 4.320 0.023 0.000 0.208 80 K C 1.426 178.052 176.600 0.045 0.000 1.048 80 K CA 1.963 58.288 56.287 0.063 0.000 0.928 80 K CB -0.360 32.178 32.500 0.063 0.000 0.713 80 K HN 0.824 nan 8.250 nan 0.000 0.442 81 D N -1.324 119.103 120.400 0.046 0.000 2.319 81 D HA 0.036 4.689 4.640 0.023 0.000 0.230 81 D C 0.874 177.192 176.300 0.031 0.000 1.094 81 D CA 0.758 54.779 54.000 0.034 0.000 0.856 81 D CB 0.191 41.010 40.800 0.033 0.000 0.915 81 D HN 0.434 nan 8.370 nan 0.000 0.517 82 G N 0.203 109.022 108.800 0.031 0.000 2.143 82 G HA2 -0.253 3.720 3.960 0.023 0.000 0.249 82 G HA3 -0.253 3.720 3.960 0.023 0.000 0.249 82 G C -0.004 174.909 174.900 0.021 0.000 0.981 82 G CA -0.226 44.890 45.100 0.025 0.000 0.665 82 G HN 0.351 nan 8.290 nan 0.000 0.528 83 Q N -0.292 119.521 119.800 0.023 0.000 2.230 83 Q HA 0.642 4.995 4.340 0.023 0.000 0.248 83 Q C 0.612 176.617 176.000 0.008 0.000 0.915 83 Q CA -0.339 55.474 55.803 0.016 0.000 0.900 83 Q CB 1.442 30.193 28.738 0.021 0.000 1.229 83 Q HN 0.456 nan 8.270 nan 0.000 0.439 84 L N 3.854 125.076 121.223 -0.002 0.000 2.272 84 L HA 0.541 4.895 4.340 0.023 0.000 0.289 84 L C 0.320 177.182 176.870 -0.014 0.000 1.032 84 L CA -0.632 54.200 54.840 -0.013 0.000 0.810 84 L CB 0.515 42.559 42.059 -0.025 0.000 1.205 84 L HN 0.553 nan 8.230 nan 0.000 0.422 85 I N 0.394 120.954 120.570 -0.016 0.000 2.957 85 I HA 0.560 4.744 4.170 0.023 0.000 0.310 85 I C -0.417 175.685 176.117 -0.026 0.000 1.063 85 I CA -1.027 60.262 61.300 -0.018 0.000 1.033 85 I CB 1.750 39.741 38.000 -0.016 0.000 1.230 85 I HN 0.385 nan 8.210 nan 0.000 0.447 89 D N 2.238 122.608 120.400 -0.049 0.000 2.360 89 D HA 0.030 4.684 4.640 0.023 0.000 0.242 89 D C 1.214 177.449 176.300 -0.109 0.000 1.184 89 D CA 0.264 54.216 54.000 -0.080 0.000 0.930 89 D CB 0.550 41.360 40.800 0.018 0.000 1.161 89 D HN 0.534 nan 8.370 nan 0.000 0.447 90 N N -1.327 117.320 118.700 -0.089 0.000 2.461 90 N HA -0.082 4.671 4.740 0.023 0.000 0.188 90 N C -0.040 175.439 175.510 -0.053 0.000 1.134 90 N CA 0.026 53.037 53.050 -0.065 0.000 0.878 90 N CB -0.144 38.316 38.487 -0.045 0.000 0.972 90 N HN 0.347 nan 8.380 nan 0.000 0.456 91 T N -3.588 110.930 114.554 -0.061 0.000 2.924 91 T HA 0.505 4.868 4.350 0.023 0.000 0.291 91 T C 0.795 175.422 174.700 -0.121 0.000 1.045 91 T CA -0.927 61.127 62.100 -0.078 0.000 1.015 91 T CB 1.307 70.147 68.868 -0.047 0.000 1.103 91 T HN -0.047 nan 8.240 nan 0.000 0.496 92 L N 0.474 121.581 121.223 -0.194 0.000 2.492 92 L HA 0.123 4.476 4.340 0.023 0.000 0.223 92 L C 1.560 178.332 176.870 -0.164 0.000 1.132 92 L CA 0.498 55.190 54.840 -0.246 0.000 0.850 92 L CB -0.468 41.306 42.059 -0.474 0.000 0.966 92 L HN 0.675 nan 8.230 nan 0.000 0.454 93 D N 0.127 120.460 120.400 -0.112 0.000 2.117 93 D HA -0.200 4.454 4.640 0.023 0.000 0.197 93 D C 2.234 178.497 176.300 -0.063 0.000 0.987 93 D CA 1.013 54.968 54.000 -0.074 0.000 0.829 93 D CB -0.035 40.738 40.800 -0.044 0.000 0.961 93 D HN 0.148 nan 8.370 nan 0.000 0.460 94 R N -0.034 120.430 120.500 -0.060 0.000 2.090 94 R HA -0.063 4.290 4.340 0.023 0.000 0.228 94 R C 1.549 177.813 176.300 -0.061 0.000 1.110 94 R CA 1.741 57.807 56.100 -0.057 0.000 0.973 94 R CB 0.011 30.278 30.300 -0.056 0.000 0.869 94 R HN 0.349 nan 8.270 nan 0.000 0.440 95 T N -3.109 111.405 114.554 -0.066 0.000 3.010 95 T HA 0.116 4.480 4.350 0.023 0.000 0.257 95 T C 0.597 175.266 174.700 -0.052 0.000 1.020 95 T CA 0.170 62.235 62.100 -0.059 0.000 0.938 95 T CB 0.429 69.261 68.868 -0.061 0.000 1.049 95 T HN 0.283 nan 8.240 nan 0.000 0.522 96 T N -0.858 113.653 114.554 -0.071 0.000 2.888 96 T HA 0.468 4.832 4.350 0.023 0.000 0.288 96 T C 1.104 175.767 174.700 -0.062 0.000 1.063 96 T CA 0.120 62.176 62.100 -0.073 0.000 1.010 96 T CB 1.463 70.255 68.868 -0.127 0.000 1.214 96 T HN 0.059 nan 8.240 nan 0.000 0.533 97 T N -1.864 112.662 114.554 -0.047 0.000 3.160 97 T HA 0.365 4.728 4.350 0.023 0.000 0.257 97 T C 1.004 175.689 174.700 -0.026 0.000 1.147 97 T CA 0.122 62.208 62.100 -0.024 0.000 1.064 97 T CB -0.658 68.211 68.868 0.000 0.000 0.949 97 T HN 0.968 nan 8.240 nan 0.000 0.526 98 G N 0.264 109.006 108.800 -0.097 0.000 2.601 98 G HA2 0.703 4.676 3.960 0.023 0.000 0.317 98 G HA3 0.703 4.676 3.960 0.023 0.000 0.317 98 G C -1.189 173.634 174.900 -0.130 0.000 1.246 98 G CA -1.135 43.895 45.100 -0.118 0.000 1.012 98 G HN 0.333 nan 8.290 nan 0.000 0.494 99 K N -0.935 119.434 120.400 -0.053 0.000 2.502 99 K HA 0.678 5.011 4.320 0.023 0.000 0.257 99 K C -0.340 176.314 176.600 0.090 0.000 0.938 99 K CA -0.283 56.002 56.287 -0.004 0.000 0.819 99 K CB 2.574 35.113 32.500 0.064 0.000 1.333 99 K HN 1.375 nan 8.250 nan 0.000 0.434 100 G N 1.272 110.098 108.800 0.042 0.000 2.381 100 G HA2 -0.110 3.864 3.960 0.023 0.000 0.672 100 G HA3 -0.110 3.864 3.960 0.023 0.000 0.672 100 G C -1.486 173.441 174.900 0.045 0.000 1.324 100 G CA -1.072 44.120 45.100 0.152 0.000 0.975 100 G HN 0.527 nan 8.290 nan 0.000 0.593 101 E N -0.355 119.919 120.200 0.123 0.000 2.360 101 E HA 0.327 4.690 4.350 0.023 0.000 0.269 101 E C 1.110 177.770 176.600 0.099 0.000 1.022 101 E CA -0.571 55.873 56.400 0.074 0.000 0.887 101 E CB 1.230 30.981 29.700 0.085 0.000 0.990 101 E HN 0.353 nan 8.360 nan 0.000 0.426 102 I N 3.661 124.232 120.570 0.001 0.000 2.264 102 I HA -0.321 3.862 4.170 0.023 0.000 0.248 102 I C 2.296 178.479 176.117 0.109 0.000 1.111 102 I CA 1.611 62.914 61.300 0.005 0.000 1.382 102 I CB -0.428 37.548 38.000 -0.040 0.000 1.060 102 I HN 0.539 nan 8.210 nan 0.000 0.418 103 K N -0.137 120.316 120.400 0.089 0.000 2.442 103 K HA -0.110 4.224 4.320 0.023 0.000 0.198 103 K C 1.149 177.818 176.600 0.117 0.000 1.044 103 K CA 1.365 57.705 56.287 0.087 0.000 0.948 103 K CB -0.317 32.217 32.500 0.057 0.000 0.762 103 K HN 0.281 nan 8.250 nan 0.000 0.472 104 N N -0.394 118.417 118.700 0.185 0.000 2.280 104 N HA 0.051 4.804 4.740 0.023 0.000 0.192 104 N C -0.939 174.672 175.510 0.169 0.000 1.109 104 N CA 0.308 53.456 53.050 0.163 0.000 0.855 104 N CB 0.206 38.789 38.487 0.161 0.000 0.974 104 N HN 0.186 nan 8.380 nan 0.000 0.482 105 W N 1.131 122.432 121.300 0.001 0.000 2.627 105 W HA 0.322 4.986 4.660 0.008 0.000 0.339 105 W C 0.545 177.065 176.519 0.002 0.000 1.058 105 W CA -0.672 56.674 57.345 0.002 0.000 1.223 105 W CB 0.723 30.184 29.460 0.002 0.000 1.389 105 W HN -0.221 nan 8.180 nan 0.000 0.541 106 T N 0.007 114.679 114.554 0.196 0.000 2.882 106 T HA 0.161 4.524 4.350 0.023 0.000 0.287 106 T C 0.775 175.574 174.700 0.166 0.000 1.014 106 T CA -0.674 61.505 62.100 0.132 0.000 1.049 106 T CB 1.069 69.974 68.868 0.063 0.000 1.001 106 T HN 0.429 nan 8.240 nan 0.000 0.525 107 L N 1.935 123.222 121.223 0.107 0.000 2.042 107 L HA 0.069 4.422 4.340 0.023 0.000 0.210 107 L C 2.729 179.657 176.870 0.096 0.000 1.076 107 L CA 2.430 57.325 54.840 0.091 0.000 0.749 107 L CB -1.487 40.605 42.059 0.056 0.000 0.893 107 L HN 0.935 nan 8.230 nan 0.000 0.432 108 A N -0.948 121.921 122.820 0.082 0.000 1.933 108 A HA -0.216 4.118 4.320 0.023 0.000 0.218 108 A C 2.002 179.648 177.584 0.105 0.000 1.175 108 A CA 1.932 54.013 52.037 0.074 0.000 0.628 108 A CB -0.762 18.267 19.000 0.049 0.000 0.814 108 A HN 0.566 nan 8.150 nan 0.000 0.444 109 D N -0.157 120.331 120.400 0.146 0.000 2.149 109 D HA -0.043 4.610 4.640 0.023 0.000 0.201 109 D C 1.862 178.384 176.300 0.370 0.000 0.972 109 D CA 0.872 55.005 54.000 0.222 0.000 0.835 109 D CB -0.293 40.591 40.800 0.140 0.000 0.966 109 D HN 0.514 nan 8.370 nan 0.000 0.476 110 I N 1.054 121.832 120.570 0.347 0.000 2.264 110 I HA -0.223 3.961 4.170 0.023 0.000 0.248 110 I C 2.144 178.313 176.117 0.087 0.000 1.111 110 I CA 0.949 62.344 61.300 0.160 0.000 1.382 110 I CB -0.083 37.954 38.000 0.062 0.000 1.060 110 I HN -0.142 nan 8.210 nan 0.000 0.418 111 K N 1.039 121.495 120.400 0.094 0.000 2.442 111 K HA -0.112 4.222 4.320 0.023 0.000 0.198 111 K C 1.723 178.364 176.600 0.068 0.000 1.042 111 K CA 0.921 57.247 56.287 0.065 0.000 0.958 111 K CB -0.131 32.403 32.500 0.057 0.000 0.766 111 K HN 0.422 nan 8.250 nan 0.000 0.474 112 K N 0.302 120.759 120.400 0.095 0.000 2.418 112 K HA 0.114 4.448 4.320 0.023 0.000 0.195 112 K C 0.919 177.566 176.600 0.079 0.000 1.035 112 K CA 0.057 56.396 56.287 0.086 0.000 1.003 112 K CB 0.173 32.734 32.500 0.102 0.000 0.793 112 K HN 0.031 nan 8.250 nan 0.000 0.494 113 L N 1.135 122.401 121.223 0.072 0.000 2.479 113 L HA 0.155 4.509 4.340 0.023 0.000 0.248 113 L C 0.416 177.299 176.870 0.021 0.000 1.205 113 L CA -0.354 54.505 54.840 0.033 0.000 0.817 113 L CB 0.268 42.306 42.059 -0.034 0.000 1.162 113 L HN -0.101 nan 8.230 nan 0.000 0.486 114 K N 1.198 121.604 120.400 0.011 0.000 2.385 114 K HA 0.563 4.897 4.320 0.023 0.000 0.248 114 K C -0.943 175.668 176.600 0.018 0.000 0.955 114 K CA -0.705 55.595 56.287 0.021 0.000 0.816 114 K CB 2.182 34.691 32.500 0.016 0.000 1.250 114 K HN 0.380 nan 8.250 nan 0.000 0.434 115 L N 2.026 123.280 121.223 0.050 0.000 2.371 115 L HA 0.317 4.670 4.340 0.023 0.000 0.272 115 L C 0.565 177.469 176.870 0.057 0.000 1.124 115 L CA -0.355 54.516 54.840 0.052 0.000 0.816 115 L CB 0.450 42.564 42.059 0.092 0.000 1.129 115 L HN 0.285 nan 8.230 nan 0.000 0.448 116 K N 1.327 121.746 120.400 0.032 0.000 2.118 116 K HA 0.220 4.554 4.320 0.023 0.000 0.267 116 K C -0.594 176.040 176.600 0.056 0.000 0.991 116 K CA -0.822 55.485 56.287 0.034 0.000 0.916 116 K CB 1.133 33.638 32.500 0.008 0.000 1.041 116 K HN 0.553 nan 8.250 nan 0.000 0.455 117 D N 1.022 121.466 120.400 0.073 0.000 2.433 117 D HA -0.032 4.622 4.640 0.023 0.000 0.255 117 D C 0.807 177.158 176.300 0.086 0.000 1.226 117 D CA -0.394 53.667 54.000 0.101 0.000 1.015 117 D CB 0.546 41.416 40.800 0.117 0.000 1.091 117 D HN 0.525 nan 8.370 nan 0.000 0.527 118 K N -0.794 119.690 120.400 0.139 0.000 2.281 118 K HA -0.157 4.177 4.320 0.023 0.000 0.203 118 K C 0.124 176.785 176.600 0.102 0.000 1.046 118 K CA 1.285 57.666 56.287 0.157 0.000 0.938 118 K CB -0.191 32.532 32.500 0.372 0.000 0.737 118 K HN 0.254 nan 8.250 nan 0.000 0.458 119 D N 0.202 120.653 120.400 0.085 0.000 2.339 119 D HA 0.071 4.725 4.640 0.023 0.000 0.217 119 D C 0.949 177.270 176.300 0.034 0.000 1.050 119 D CA 0.866 54.900 54.000 0.057 0.000 0.856 119 D CB 0.807 41.640 40.800 0.055 0.000 0.922 119 D HN 0.539 nan 8.370 nan 0.000 0.518 120 G N 1.780 110.598 108.800 0.029 0.000 2.157 120 G HA2 -0.304 3.670 3.960 0.023 0.000 0.248 120 G HA3 -0.304 3.670 3.960 0.023 0.000 0.248 120 G C 0.423 175.332 174.900 0.016 0.000 0.979 120 G CA 0.121 45.229 45.100 0.014 0.000 0.650 120 G HN 0.370 nan 8.290 nan 0.000 0.529 121 K N 0.838 121.253 120.400 0.026 0.000 2.298 121 K HA 0.492 4.826 4.320 0.023 0.000 0.280 121 K C 0.684 177.297 176.600 0.022 0.000 1.032 121 K CA -0.552 55.748 56.287 0.021 0.000 0.958 121 K CB 0.744 33.258 32.500 0.025 0.000 0.978 121 K HN 0.016 nan 8.250 nan 0.000 0.472 122 V N 4.488 124.409 119.914 0.011 0.000 2.572 122 V HA 0.031 4.165 4.120 0.023 0.000 0.291 122 V C 0.829 176.922 176.094 -0.002 0.000 1.039 122 V CA -0.138 62.167 62.300 0.008 0.000 1.055 122 V CB 0.764 32.588 31.823 0.002 0.000 0.969 122 V HN 1.034 nan 8.190 nan 0.000 0.482 123 T N 1.259 115.814 114.554 0.002 0.000 2.889 123 T HA 0.311 4.674 4.350 0.023 0.000 0.278 123 T C 0.638 175.278 174.700 -0.099 0.000 0.995 123 T CA -0.575 61.492 62.100 -0.055 0.000 0.966 123 T CB 0.933 69.803 68.868 0.003 0.000 1.237 123 T HN 0.519 nan 8.240 nan 0.000 0.591 124 N N -1.128 117.426 118.700 -0.243 0.000 2.336 124 N HA 0.162 4.915 4.740 0.023 0.000 0.189 124 N C -0.717 174.696 175.510 -0.162 0.000 1.113 124 N CA -0.115 52.807 53.050 -0.213 0.000 0.858 124 N CB -0.054 38.273 38.487 -0.267 0.000 0.970 124 N HN 0.424 nan 8.380 nan 0.000 0.471 125 Y N 0.865 121.169 120.300 0.007 0.000 2.301 125 Y HA 0.281 4.841 4.550 0.017 0.000 0.328 125 Y C 0.788 176.689 175.900 0.001 0.000 1.242 125 Y CA -1.486 56.618 58.100 0.006 0.000 1.323 125 Y CB 0.455 38.920 38.460 0.008 0.000 1.266 125 Y HN -0.255 nan 8.280 nan 0.000 0.527 126 V N -0.744 119.282 119.914 0.187 0.000 3.019 126 V HA 0.655 4.789 4.120 0.023 0.000 0.317 126 V C -0.428 175.700 176.094 0.057 0.000 1.094 126 V CA -1.374 60.980 62.300 0.091 0.000 1.000 126 V CB 1.414 33.278 31.823 0.067 0.000 1.060 126 V HN 0.457 nan 8.190 nan 0.000 0.443 127 V N 4.412 124.340 119.914 0.024 0.000 2.540 127 V HA 0.228 4.362 4.120 0.023 0.000 0.297 127 V C -1.706 174.391 176.094 0.005 0.000 1.024 127 V CA -0.241 62.059 62.300 -0.000 0.000 1.105 127 V CB 0.443 32.254 31.823 -0.021 0.000 0.938 127 V HN 0.965 nan 8.190 nan 0.000 0.482 128 P HA 0.320 nan 4.420 nan 0.000 0.287 128 P C -0.304 176.991 177.300 -0.009 0.000 1.270 128 P CA -0.415 62.681 63.100 -0.006 0.000 0.844 128 P CB 1.294 32.984 31.700 -0.017 0.000 1.068 129 T N -0.482 114.068 114.554 -0.006 0.000 2.828 129 T HA 0.073 4.436 4.350 0.023 0.000 0.290 129 T C 1.330 176.019 174.700 -0.018 0.000 1.019 129 T CA -0.580 61.515 62.100 -0.009 0.000 1.031 129 T CB 0.155 69.020 68.868 -0.004 0.000 1.001 129 T HN 0.223 nan 8.240 nan 0.000 0.531 130 L N 0.606 121.815 121.223 -0.023 0.000 2.042 130 L HA -0.042 4.312 4.340 0.023 0.000 0.210 130 L C 2.643 179.493 176.870 -0.033 0.000 1.076 130 L CA 2.228 57.048 54.840 -0.033 0.000 0.749 130 L CB -1.183 40.851 42.059 -0.041 0.000 0.893 130 L HN 0.997 nan 8.230 nan 0.000 0.432 131 E N -0.493 119.690 120.200 -0.029 0.000 2.058 131 E HA -0.284 4.079 4.350 0.023 0.000 0.194 131 E C 1.997 178.583 176.600 -0.023 0.000 0.997 131 E CA 1.736 58.119 56.400 -0.028 0.000 0.801 131 E CB -0.174 29.514 29.700 -0.021 0.000 0.746 131 E HN 0.689 nan 8.360 nan 0.000 0.450 132 E N 0.060 120.250 120.200 -0.017 0.000 2.085 132 E HA -0.213 4.151 4.350 0.023 0.000 0.194 132 E C 2.034 178.622 176.600 -0.020 0.000 0.994 132 E CA 1.005 57.397 56.400 -0.014 0.000 0.801 132 E CB -0.165 29.531 29.700 -0.007 0.000 0.743 132 E HN 0.390 nan 8.360 nan 0.000 0.453 133 A N 1.035 123.840 122.820 -0.025 0.000 1.902 133 A HA -0.156 4.178 4.320 0.023 0.000 0.217 133 A C 2.183 179.749 177.584 -0.029 0.000 1.181 133 A CA 1.063 53.083 52.037 -0.029 0.000 0.623 133 A CB -0.610 18.372 19.000 -0.031 0.000 0.818 133 A HN 0.134 nan 8.150 nan 0.000 0.443 134 L N -0.632 120.572 121.223 -0.033 0.000 2.093 134 L HA -0.149 4.205 4.340 0.023 0.000 0.208 134 L C 2.476 179.328 176.870 -0.029 0.000 1.085 134 L CA 0.862 55.680 54.840 -0.037 0.000 0.755 134 L CB -0.472 41.559 42.059 -0.047 0.000 0.904 134 L HN 0.369 nan 8.230 nan 0.000 0.435 135 L N -0.987 120.221 121.223 -0.025 0.000 2.141 135 L HA -0.158 4.195 4.340 0.023 0.000 0.209 135 L C 2.557 179.418 176.870 -0.014 0.000 1.094 135 L CA 1.192 56.021 54.840 -0.018 0.000 0.763 135 L CB -0.803 41.248 42.059 -0.014 0.000 0.908 135 L HN 0.251 nan 8.230 nan 0.000 0.437 136 T N -0.080 114.464 114.554 -0.016 0.000 2.821 136 T HA -0.115 4.249 4.350 0.023 0.000 0.267 136 T C 1.909 176.601 174.700 -0.013 0.000 1.046 136 T CA 1.323 63.414 62.100 -0.015 0.000 1.139 136 T CB -0.113 68.742 68.868 -0.022 0.000 0.871 136 T HN 0.434 nan 8.240 nan 0.000 0.454 137 A N 0.848 123.658 122.820 -0.017 0.000 2.123 137 A HA 0.161 4.494 4.320 0.023 0.000 0.214 137 A C 1.216 178.793 177.584 -0.011 0.000 1.152 137 A CA 0.212 52.240 52.037 -0.014 0.000 0.728 137 A CB -0.295 18.692 19.000 -0.022 0.000 0.814 137 A HN 0.405 nan 8.150 nan 0.000 0.464 138 K N 0.051 120.443 120.400 -0.013 0.000 2.491 138 K HA 0.220 4.553 4.320 0.023 0.000 0.279 138 K C 1.193 177.791 176.600 -0.003 0.000 1.026 138 K CA 0.871 57.151 56.287 -0.012 0.000 1.070 138 K CB -0.226 32.266 32.500 -0.014 0.000 0.887 138 K HN 0.684 nan 8.250 nan 0.000 0.481 139 G N 3.739 112.538 108.800 -0.003 0.000 2.245 139 G HA2 -0.327 3.646 3.960 0.023 0.000 0.264 139 G HA3 -0.327 3.646 3.960 0.023 0.000 0.264 139 G C 0.717 175.632 174.900 0.026 0.000 0.985 139 G CA 0.826 45.931 45.100 0.008 0.000 0.625 139 G HN 0.715 nan 8.290 nan 0.000 0.536 140 K N -1.160 119.257 120.400 0.028 0.000 2.424 140 K HA 0.633 4.966 4.320 0.023 0.000 0.198 140 K C 0.837 177.482 176.600 0.074 0.000 1.190 140 K CA 0.623 56.950 56.287 0.066 0.000 0.935 140 K CB 1.163 33.691 32.500 0.047 0.000 1.087 140 K HN 0.455 nan 8.250 nan 0.000 0.524 144 N N 4.819 123.522 118.700 0.005 0.000 2.408 144 N HA 0.668 5.422 4.740 0.023 0.000 0.280 144 N C -1.245 174.263 175.510 -0.004 0.000 1.002 144 N CA -0.592 52.466 53.050 0.014 0.000 0.907 144 N CB 1.378 39.968 38.487 0.173 0.000 1.161 144 N HN 0.665 nan 8.380 nan 0.000 0.488 145 L N 2.176 123.360 121.223 -0.064 0.000 2.307 145 L HA 0.362 4.716 4.340 0.023 0.000 0.282 145 L C -0.076 176.757 176.870 -0.061 0.000 1.051 145 L CA -0.746 54.056 54.840 -0.064 0.000 0.804 145 L CB 1.391 43.383 42.059 -0.112 0.000 1.197 145 L HN 0.539 nan 8.230 nan 0.000 0.431 146 D N 1.990 122.381 120.400 -0.015 0.000 2.350 146 D HA 0.300 4.953 4.640 0.023 0.000 0.238 146 D C -0.210 176.088 176.300 -0.004 0.000 0.989 146 D CA -0.426 53.573 54.000 -0.000 0.000 0.921 146 D CB 1.373 42.214 40.800 0.067 0.000 1.297 146 D HN 0.404 nan 8.370 nan 0.000 0.490 147 K N 0.437 120.840 120.400 0.006 0.000 3.160 147 K HA -0.195 4.139 4.320 0.023 0.000 0.280 147 K C 0.171 176.765 176.600 -0.010 0.000 1.154 147 K CA 0.748 57.038 56.287 0.005 0.000 0.822 147 K CB -1.601 30.887 32.500 -0.021 0.000 1.239 147 K HN 0.339 nan 8.250 nan 0.000 0.489 148 A N -0.509 122.293 122.820 -0.031 0.000 2.382 148 A HA 0.096 4.430 4.320 0.023 0.000 0.228 148 A C 1.362 178.867 177.584 -0.131 0.000 1.217 148 A CA 0.164 52.142 52.037 -0.100 0.000 0.923 148 A CB -0.128 18.771 19.000 -0.168 0.000 0.979 148 A HN 0.437 nan 8.150 nan 0.000 0.515 149 Y N 1.607 121.847 120.300 -0.099 0.000 2.128 149 Y HA -0.231 4.333 4.550 0.023 0.000 0.284 149 Y C 1.457 177.383 175.900 0.043 0.000 1.154 149 Y CA 2.255 60.341 58.100 -0.022 0.000 1.149 149 Y CB -0.007 38.528 38.460 0.125 0.000 0.976 149 Y HN 0.328 nan 8.280 nan 0.000 0.505 150 D N 0.484 120.873 120.400 -0.018 0.000 2.309 150 D HA -0.097 4.556 4.640 0.023 0.000 0.212 150 D C 1.205 177.491 176.300 -0.024 0.000 0.968 150 D CA 1.672 55.682 54.000 0.017 0.000 0.882 150 D CB -0.288 40.595 40.800 0.137 0.000 0.918 150 D HN 0.700 nan 8.370 nan 0.000 0.503 151 I N -3.415 117.074 120.570 -0.134 0.000 3.654 151 I HA 0.221 4.405 4.170 0.023 0.000 0.337 151 I C 1.162 177.127 176.117 -0.255 0.000 1.568 151 I CA -0.614 60.615 61.300 -0.118 0.000 1.115 151 I CB -0.044 37.920 38.000 -0.060 0.000 1.300 151 I HN -0.346 nan 8.210 nan 0.000 0.471 152 F N 3.968 123.428 119.950 -0.816 0.000 2.087 152 F HA -0.303 4.238 4.527 0.023 0.000 0.299 152 F C 2.215 177.552 175.800 -0.771 0.000 1.100 152 F CA 2.538 59.927 58.000 -1.019 0.000 1.226 152 F CB -0.092 37.651 39.000 -2.094 0.000 0.983 152 F HN 0.484 nan 8.300 nan 0.000 0.479 153 D N -0.917 119.254 120.400 -0.382 0.000 2.117 153 D HA -0.192 4.462 4.640 0.023 0.000 0.198 153 D C 1.627 177.934 176.300 0.012 0.000 0.982 153 D CA 1.582 55.483 54.000 -0.164 0.000 0.828 153 D CB -1.123 39.750 40.800 0.122 0.000 0.967 153 D HN 0.271 nan 8.370 nan 0.000 0.464 154 D N 0.533 120.928 120.400 -0.008 0.000 2.117 154 D HA -0.090 4.564 4.640 0.023 0.000 0.197 154 D C 2.362 178.652 176.300 -0.017 0.000 0.987 154 D CA 0.653 54.657 54.000 0.007 0.000 0.829 154 D CB -0.175 40.623 40.800 -0.004 0.000 0.961 154 D HN 0.168 nan 8.370 nan 0.000 0.460 155 V N 0.602 120.475 119.914 -0.068 0.000 2.358 155 V HA -0.261 3.872 4.120 0.023 0.000 0.246 155 V C 2.228 178.290 176.094 -0.053 0.000 1.047 155 V CA 1.274 63.519 62.300 -0.091 0.000 1.035 155 V CB -0.640 31.076 31.823 -0.180 0.000 0.658 155 V HN 0.146 nan 8.190 nan 0.000 0.452 156 Y N 1.317 121.559 120.300 -0.096 0.000 2.207 156 Y HA -0.242 4.323 4.550 0.024 0.000 0.287 156 Y C 2.384 178.319 175.900 0.058 0.000 1.156 156 Y CA 1.390 59.495 58.100 0.008 0.000 1.182 156 Y CB -0.484 38.010 38.460 0.056 0.000 0.979 156 Y HN 0.173 nan 8.280 nan 0.000 0.521 157 A N 0.065 122.934 122.820 0.081 0.000 1.940 157 A HA -0.187 4.147 4.320 0.023 0.000 0.219 157 A C 2.222 179.767 177.584 -0.065 0.000 1.176 157 A CA 2.041 54.099 52.037 0.035 0.000 0.631 157 A CB -1.044 18.002 19.000 0.077 0.000 0.814 157 A HN 0.574 nan 8.150 nan 0.000 0.446 158 I N -0.456 120.066 120.570 -0.078 0.000 2.406 158 I HA -0.172 4.012 4.170 0.023 0.000 0.249 158 I C 2.201 178.238 176.117 -0.134 0.000 1.122 158 I CA 0.613 61.862 61.300 -0.084 0.000 1.431 158 I CB -0.269 37.693 38.000 -0.064 0.000 1.087 158 I HN 0.274 nan 8.210 nan 0.000 0.424 159 L N 0.441 121.537 121.223 -0.212 0.000 2.046 159 L HA -0.226 4.127 4.340 0.023 0.000 0.208 159 L C 2.573 179.274 176.870 -0.281 0.000 1.077 159 L CA 1.598 56.283 54.840 -0.259 0.000 0.747 159 L CB -0.651 41.198 42.059 -0.350 0.000 0.896 159 L HN 0.317 nan 8.230 nan 0.000 0.432 160 E N 0.683 120.655 120.200 -0.380 0.000 2.047 160 E HA -0.267 4.097 4.350 0.023 0.000 0.191 160 E C 2.262 178.795 176.600 -0.111 0.000 0.987 160 E CA 1.165 57.418 56.400 -0.245 0.000 0.799 160 E CB 0.104 29.673 29.700 -0.218 0.000 0.752 160 E HN 0.264 nan 8.360 nan 0.000 0.449 161 K N -0.223 120.123 120.400 -0.090 0.000 2.103 161 K HA -0.131 4.202 4.320 0.023 0.000 0.207 161 K C 1.876 178.449 176.600 -0.046 0.000 1.048 161 K CA 1.841 58.099 56.287 -0.049 0.000 0.930 161 K CB -0.065 32.413 32.500 -0.037 0.000 0.716 161 K HN 0.233 nan 8.250 nan 0.000 0.444 162 T N -2.357 112.160 114.554 -0.061 0.000 3.060 162 T HA 0.122 4.486 4.350 0.023 0.000 0.249 162 T C -0.106 174.565 174.700 -0.047 0.000 1.079 162 T CA -0.001 62.070 62.100 -0.048 0.000 1.013 162 T CB -0.007 68.829 68.868 -0.052 0.000 0.975 162 T HN 0.315 nan 8.240 nan 0.000 0.518 163 E N 1.128 121.292 120.200 -0.059 0.000 2.389 163 E HA -0.179 4.185 4.350 0.023 0.000 0.243 163 E C 0.259 176.834 176.600 -0.043 0.000 1.154 163 E CA 0.790 57.163 56.400 -0.047 0.000 0.723 163 E CB -1.977 27.710 29.700 -0.023 0.000 1.261 163 E HN 0.860 nan 8.360 nan 0.000 0.390 164 T N -3.485 111.030 114.554 -0.063 0.000 3.085 164 T HA 0.024 4.387 4.350 0.023 0.000 0.264 164 T C 1.536 176.207 174.700 -0.048 0.000 1.019 164 T CA 0.130 62.199 62.100 -0.051 0.000 0.910 164 T CB 0.278 69.112 68.868 -0.056 0.000 1.059 164 T HN 0.355 nan 8.240 nan 0.000 0.542 165 Q N 3.037 122.805 119.800 -0.054 0.000 2.173 165 Q HA -0.263 4.091 4.340 0.023 0.000 0.208 165 Q C 1.821 177.854 176.000 0.055 0.000 0.989 165 Q CA 1.963 57.770 55.803 0.007 0.000 0.872 165 Q CB -0.903 27.867 28.738 0.055 0.000 0.909 165 Q HN 0.710 nan 8.270 nan 0.000 0.420 166 N N 1.400 120.121 118.700 0.035 0.000 2.453 166 N HA -0.194 4.559 4.740 0.023 0.000 0.183 166 N C 1.238 176.752 175.510 0.007 0.000 1.041 166 N CA 1.416 54.487 53.050 0.036 0.000 0.900 166 N CB -0.118 38.384 38.487 0.025 0.000 0.961 166 N HN 0.752 nan 8.380 nan 0.000 0.443 167 Q N -0.647 119.141 119.800 -0.020 0.000 2.118 167 Q HA 0.351 4.705 4.340 0.023 0.000 0.219 167 Q C -0.697 175.251 176.000 -0.086 0.000 0.794 167 Q CA -0.337 55.430 55.803 -0.059 0.000 1.035 167 Q CB 0.687 29.392 28.738 -0.055 0.000 1.177 167 Q HN -0.031 nan 8.270 nan 0.000 0.478 168 V N 1.629 121.504 119.914 -0.064 0.000 2.547 168 V HA 0.523 4.657 4.120 0.023 0.000 0.299 168 V C -0.085 175.958 176.094 -0.085 0.000 1.040 168 V CA -0.657 61.596 62.300 -0.078 0.000 0.913 168 V CB 1.672 33.457 31.823 -0.063 0.000 0.992 168 V HN 0.271 nan 8.190 nan 0.000 0.449 172 G N -0.859 107.758 108.800 -0.306 0.000 2.441 172 G HA2 0.491 4.464 3.960 0.023 0.000 0.294 172 G HA3 0.491 4.464 3.960 0.023 0.000 0.294 172 G C -0.397 174.416 174.900 -0.144 0.000 1.393 172 G CA -0.390 44.631 45.100 -0.132 0.000 0.796 172 G HN 0.823 nan 8.290 nan 0.000 0.494 173 G N -0.902 107.829 108.800 -0.115 0.000 3.159 173 G HA2 0.337 4.311 3.960 0.023 0.000 0.232 173 G HA3 0.337 4.311 3.960 0.023 0.000 0.232 173 G C 0.396 175.294 174.900 -0.003 0.000 1.116 173 G CA 0.089 45.159 45.100 -0.050 0.000 0.767 173 G HN 0.392 nan 8.290 nan 0.000 0.547 174 Q N 1.082 120.847 119.800 -0.058 0.000 2.354 174 Q HA 0.280 4.634 4.340 0.023 0.000 0.244 174 Q C -2.279 173.814 176.000 0.155 0.000 0.969 174 Q CA -1.883 53.921 55.803 0.002 0.000 0.885 174 Q CB 1.201 29.879 28.738 -0.100 0.000 1.241 174 Q HN 0.109 nan 8.270 nan 0.000 0.461 175 P HA 0.031 nan 4.420 nan 0.000 0.272 175 P C 0.852 178.114 177.300 -0.063 0.000 1.230 175 P CA -0.344 62.809 63.100 0.089 0.000 0.788 175 P CB 0.548 32.257 31.700 0.015 0.000 0.949 176 I N 1.113 121.398 120.570 -0.475 0.000 2.335 176 I HA -0.224 3.960 4.170 0.023 0.000 0.251 176 I C 2.059 178.031 176.117 -0.242 0.000 1.129 176 I CA 1.570 62.504 61.300 -0.611 0.000 1.402 176 I CB -0.852 36.551 38.000 -0.994 0.000 1.069 176 I HN 0.514 nan 8.210 nan 0.000 0.424 177 E N -0.482 119.617 120.200 -0.168 0.000 2.085 177 E HA -0.240 4.124 4.350 0.023 0.000 0.194 177 E C 1.957 178.520 176.600 -0.061 0.000 0.994 177 E CA 1.996 58.338 56.400 -0.097 0.000 0.801 177 E CB -0.169 29.488 29.700 -0.070 0.000 0.743 177 E HN 0.519 nan 8.360 nan 0.000 0.453 178 T N 0.491 115.026 114.554 -0.031 0.000 2.737 178 T HA -0.104 4.260 4.350 0.023 0.000 0.265 178 T C 1.959 176.692 174.700 0.055 0.000 1.038 178 T CA 1.315 63.424 62.100 0.015 0.000 1.144 178 T CB -0.164 68.732 68.868 0.046 0.000 0.866 178 T HN 0.039 nan 8.240 nan 0.000 0.434 179 V N 1.462 121.415 119.914 0.065 0.000 2.343 179 V HA -0.168 3.966 4.120 0.023 0.000 0.247 179 V C 2.455 178.561 176.094 0.019 0.000 1.051 179 V CA 1.534 63.912 62.300 0.130 0.000 1.036 179 V CB -0.509 31.308 31.823 -0.009 0.000 0.654 179 V HN 0.449 nan 8.190 nan 0.000 0.451 180 K N -0.159 120.212 120.400 -0.048 0.000 2.026 180 K HA -0.208 4.126 4.320 0.023 0.000 0.208 180 K C 2.431 178.979 176.600 -0.087 0.000 1.048 180 K CA 1.679 57.923 56.287 -0.071 0.000 0.929 180 K CB -0.257 32.195 32.500 -0.080 0.000 0.713 180 K HN 0.310 nan 8.250 nan 0.000 0.439 181 R N 1.441 121.889 120.500 -0.087 0.000 2.073 181 R HA -0.163 4.191 4.340 0.023 0.000 0.234 181 R C 1.766 177.947 176.300 -0.198 0.000 1.134 181 R CA 1.772 57.803 56.100 -0.114 0.000 0.952 181 R CB 0.066 30.313 30.300 -0.088 0.000 0.850 181 R HN 0.252 nan 8.270 nan 0.000 0.433 182 E N -1.249 118.794 120.200 -0.262 0.000 2.076 182 E HA -0.094 4.269 4.350 0.023 0.000 0.190 182 E C 0.256 176.258 176.600 -0.998 0.000 0.979 182 E CA 0.905 56.904 56.400 -0.668 0.000 0.807 182 E CB 0.269 29.563 29.700 -0.676 0.000 0.761 182 E HN 0.298 nan 8.360 nan 0.000 0.454 183 F N -0.881 118.979 119.950 -0.151 0.000 2.739 183 F HA 0.324 4.865 4.527 0.024 0.000 0.366 183 F C 1.336 177.002 175.800 -0.223 0.000 1.279 183 F CA -0.430 57.417 58.000 -0.255 0.000 1.151 183 F CB 0.660 39.198 39.000 -0.769 0.000 1.132 183 F HN -0.050 nan 8.300 nan 0.000 0.511 184 G N 0.399 109.161 108.800 -0.063 0.000 2.450 184 G HA2 -0.275 3.698 3.960 0.023 0.000 0.220 184 G HA3 -0.275 3.698 3.960 0.023 0.000 0.220 184 G C 1.774 176.606 174.900 -0.113 0.000 1.130 184 G CA 1.370 46.421 45.100 -0.082 0.000 0.760 184 G HN 0.434 nan 8.290 nan 0.000 0.557 185 S N -0.639 114.952 115.700 -0.181 0.000 2.507 185 S HA -0.000 4.483 4.470 0.023 0.000 0.235 185 S C 1.809 176.137 174.600 -0.453 0.000 0.988 185 S CA 0.613 58.625 58.200 -0.313 0.000 0.944 185 S CB -0.453 62.512 63.200 -0.391 0.000 0.762 185 S HN 0.460 nan 8.310 nan 0.000 0.526 186 Y N 1.009 121.146 120.300 -0.271 0.000 2.500 186 Y HA 0.440 5.003 4.550 0.023 0.000 0.270 186 Y C 1.789 177.616 175.900 -0.121 0.000 1.134 186 Y CA -0.221 57.687 58.100 -0.321 0.000 1.293 186 Y CB -0.169 37.971 38.460 -0.534 0.000 1.063 186 Y HN 0.219 nan 8.280 nan 0.000 0.534 187 L N 0.437 121.679 121.223 0.032 0.000 2.376 187 L HA -0.131 4.223 4.340 0.023 0.000 0.219 187 L C 1.512 178.443 176.870 0.101 0.000 1.133 187 L CA 1.119 56.020 54.840 0.101 0.000 0.816 187 L CB -0.241 41.849 42.059 0.052 0.000 0.933 187 L HN 0.343 nan 8.230 nan 0.000 0.449 188 D N -0.729 119.700 120.400 0.047 0.000 2.350 188 D HA -0.084 4.569 4.640 0.023 0.000 0.213 188 D C 1.475 177.821 176.300 0.077 0.000 1.031 188 D CA 0.366 54.396 54.000 0.051 0.000 0.861 188 D CB 0.192 40.999 40.800 0.011 0.000 0.926 188 D HN 0.259 nan 8.370 nan 0.000 0.520 189 K N -0.235 120.225 120.400 0.100 0.000 2.370 189 K HA 0.239 4.572 4.320 0.023 0.000 0.194 189 K C 0.103 176.877 176.600 0.289 0.000 1.070 189 K CA 0.020 56.407 56.287 0.168 0.000 0.998 189 K CB 2.060 34.609 32.500 0.082 0.000 0.911 189 K HN -0.034 nan 8.250 nan 0.000 0.533 190 V N 1.507 121.603 119.914 0.302 0.000 2.932 190 V HA 0.294 4.427 4.120 0.023 0.000 0.307 190 V C -1.424 174.837 176.094 0.278 0.000 1.147 190 V CA -1.075 61.411 62.300 0.309 0.000 0.951 190 V CB 1.813 33.880 31.823 0.406 0.000 1.031 190 V HN 0.041 nan 8.190 nan 0.000 0.426 191 L N 5.699 127.048 121.223 0.209 0.000 2.490 191 L HA 0.279 4.632 4.340 0.023 0.000 0.274 191 L C -0.465 176.542 176.870 0.228 0.000 1.201 191 L CA 0.615 55.582 54.840 0.212 0.000 0.869 191 L CB 0.241 42.415 42.059 0.191 0.000 1.123 191 L HN 0.776 nan 8.230 nan 0.000 0.484 195 V N 2.503 122.208 119.914 -0.349 0.000 2.384 195 V HA 0.546 4.680 4.120 0.023 0.000 0.287 195 V C -0.170 175.865 176.094 -0.099 0.000 1.020 195 V CA -0.465 61.692 62.300 -0.238 0.000 0.850 195 V CB 1.436 33.120 31.823 -0.231 0.000 0.987 195 V HN 0.378 nan 8.190 nan 0.000 0.436 196 I N 3.516 124.061 120.570 -0.041 0.000 2.418 196 I HA 0.420 4.603 4.170 0.023 0.000 0.287 196 I C -0.478 175.667 176.117 0.046 0.000 1.008 196 I CA -0.436 60.882 61.300 0.029 0.000 1.104 196 I CB 1.808 39.847 38.000 0.066 0.000 1.264 196 I HN 0.545 nan 8.210 nan 0.000 0.438 197 D N 6.690 127.129 120.400 0.065 0.000 2.359 197 D HA 0.269 4.922 4.640 0.023 0.000 0.230 197 D C 0.945 177.308 176.300 0.105 0.000 1.118 197 D CA -0.320 53.738 54.000 0.096 0.000 0.844 197 D CB 1.403 42.256 40.800 0.088 0.000 1.059 197 D HN 0.446 nan 8.370 nan 0.000 0.493 198 L N 2.931 124.237 121.223 0.139 0.000 2.551 198 L HA 0.064 4.417 4.340 0.023 0.000 0.228 198 L C 2.208 179.147 176.870 0.115 0.000 1.153 198 L CA 0.527 55.436 54.840 0.115 0.000 0.851 198 L CB -0.036 42.092 42.059 0.115 0.000 0.959 198 L HN 0.450 nan 8.230 nan 0.000 0.451 199 G N -0.428 108.450 108.800 0.130 0.000 2.572 199 G HA2 -0.100 3.873 3.960 0.023 0.000 0.216 199 G HA3 -0.100 3.873 3.960 0.023 0.000 0.216 199 G C 0.627 175.574 174.900 0.079 0.000 1.133 199 G CA -0.062 45.103 45.100 0.107 0.000 0.791 199 G HN 0.264 nan 8.290 nan 0.000 0.538 200 N N 0.299 119.043 118.700 0.074 0.000 2.455 200 N HA 0.391 5.145 4.740 0.023 0.000 0.280 200 N C 1.346 176.888 175.510 0.052 0.000 1.055 200 N CA 0.335 53.420 53.050 0.060 0.000 0.961 200 N CB 1.557 40.079 38.487 0.060 0.000 1.121 200 N HN 0.182 nan 8.380 nan 0.000 0.476 201 K N 1.777 122.203 120.400 0.044 0.000 2.228 201 K HA -0.162 4.171 4.320 0.023 0.000 0.205 201 K C 0.994 177.615 176.600 0.035 0.000 1.045 201 K CA 1.443 57.752 56.287 0.037 0.000 0.931 201 K CB -0.346 32.172 32.500 0.031 0.000 0.727 201 K HN 0.538 nan 8.250 nan 0.000 0.458 202 E N -0.693 119.532 120.200 0.040 0.000 2.437 202 E HA 0.274 4.638 4.350 0.023 0.000 0.189 202 E C 2.067 178.698 176.600 0.052 0.000 1.054 202 E CA 0.550 56.975 56.400 0.041 0.000 0.874 202 E CB 0.104 29.829 29.700 0.042 0.000 1.011 202 E HN 0.563 nan 8.360 nan 0.000 0.474 203 A N 1.430 124.281 122.820 0.052 0.000 1.892 203 A HA -0.271 4.062 4.320 0.023 0.000 0.218 203 A C 2.165 179.781 177.584 0.053 0.000 1.188 203 A CA 1.860 53.933 52.037 0.059 0.000 0.631 203 A CB -0.372 18.659 19.000 0.052 0.000 0.822 203 A HN 0.298 nan 8.150 nan 0.000 0.447 204 E N -0.432 119.787 120.200 0.032 0.000 2.077 204 E HA -0.247 4.117 4.350 0.023 0.000 0.193 204 E C 2.112 178.732 176.600 0.034 0.000 0.989 204 E CA 1.565 57.975 56.400 0.017 0.000 0.800 204 E CB -0.131 29.571 29.700 0.003 0.000 0.746 204 E HN 0.637 nan 8.360 nan 0.000 0.452 205 K N 0.440 120.864 120.400 0.040 0.000 2.057 205 K HA -0.145 4.188 4.320 0.023 0.000 0.207 205 K C 2.131 178.776 176.600 0.075 0.000 1.049 205 K CA 1.381 57.694 56.287 0.044 0.000 0.931 205 K CB -0.131 32.388 32.500 0.032 0.000 0.714 205 K HN 0.151 nan 8.250 nan 0.000 0.440 206 I N 0.984 121.616 120.570 0.104 0.000 2.163 206 I HA -0.320 3.864 4.170 0.023 0.000 0.243 206 I C 2.224 178.524 176.117 0.304 0.000 1.085 206 I CA 1.326 62.735 61.300 0.182 0.000 1.347 206 I CB -0.217 37.900 38.000 0.195 0.000 1.044 206 I HN 0.205 nan 8.210 nan 0.000 0.408 207 I N 0.126 120.839 120.570 0.238 0.000 2.179 207 I HA -0.274 3.910 4.170 0.023 0.000 0.242 207 I C 2.497 178.749 176.117 0.226 0.000 1.088 207 I CA 1.653 63.109 61.300 0.262 0.000 1.357 207 I CB -0.556 37.434 38.000 -0.016 0.000 1.051 207 I HN 0.223 nan 8.210 nan 0.000 0.409 208 T N -0.209 114.409 114.554 0.107 0.000 2.821 208 T HA -0.152 4.212 4.350 0.023 0.000 0.267 208 T C 1.483 176.244 174.700 0.102 0.000 1.046 208 T CA 1.293 63.439 62.100 0.077 0.000 1.139 208 T CB -0.266 68.621 68.868 0.032 0.000 0.871 208 T HN 0.281 nan 8.240 nan 0.000 0.454 209 D N 0.171 120.625 120.400 0.089 0.000 2.117 209 D HA -0.033 4.620 4.640 0.023 0.000 0.198 209 D C 1.806 178.114 176.300 0.014 0.000 0.982 209 D CA 0.958 54.967 54.000 0.016 0.000 0.828 209 D CB -0.329 40.441 40.800 -0.051 0.000 0.967 209 D HN 0.388 nan 8.370 nan 0.000 0.464 210 Y N 1.072 121.465 120.300 0.154 0.000 2.145 210 Y HA -0.113 4.450 4.550 0.023 0.000 0.286 210 Y C 2.483 178.508 175.900 0.208 0.000 1.145 210 Y CA 0.787 58.992 58.100 0.175 0.000 1.148 210 Y CB -0.479 38.107 38.460 0.210 0.000 0.981 210 Y HN -0.053 nan 8.280 nan 0.000 0.507 211 L N -0.264 121.226 121.223 0.445 0.000 2.012 211 L HA -0.310 4.044 4.340 0.023 0.000 0.210 211 L C 2.302 179.277 176.870 0.174 0.000 1.073 211 L CA 1.754 56.786 54.840 0.320 0.000 0.748 211 L CB -0.454 41.721 42.059 0.195 0.000 0.891 211 L HN 0.211 nan 8.230 nan 0.000 0.431 212 K N -0.390 120.081 120.400 0.118 0.000 2.031 212 K HA -0.142 4.191 4.320 0.023 0.000 0.205 212 K C 1.956 178.586 176.600 0.048 0.000 1.049 212 K CA 1.386 57.711 56.287 0.064 0.000 0.939 212 K CB -0.031 32.490 32.500 0.035 0.000 0.717 212 K HN 0.361 nan 8.250 nan 0.000 0.438 213 E N -0.031 120.189 120.200 0.034 0.000 2.250 213 E HA -0.064 4.300 4.350 0.023 0.000 0.192 213 E C 1.506 178.125 176.600 0.031 0.000 0.986 213 E CA 0.519 56.920 56.400 0.003 0.000 0.849 213 E CB 0.317 29.979 29.700 -0.063 0.000 0.797 213 E HN 0.055 nan 8.360 nan 0.000 0.482 214 L N -0.070 121.206 121.223 0.089 0.000 2.685 214 L HA 0.252 4.605 4.340 0.023 0.000 0.235 214 L C -0.189 176.755 176.870 0.122 0.000 1.070 214 L CA 0.492 55.407 54.840 0.125 0.000 0.888 214 L CB 0.421 42.623 42.059 0.238 0.000 1.203 214 L HN -0.168 nan 8.230 nan 0.000 0.499 215 R N 0.154 120.738 120.500 0.140 0.000 3.127 215 R HA -0.149 4.204 4.340 0.023 0.000 0.247 215 R C -2.132 174.220 176.300 0.086 0.000 0.896 215 R CA 0.282 56.456 56.100 0.125 0.000 0.624 215 R CB -2.129 28.222 30.300 0.084 0.000 1.154 215 R HN 0.328 nan 8.270 nan 0.000 0.474 216 P HA 0.045 nan 4.420 nan 0.000 0.272 216 P C 0.567 177.827 177.300 -0.068 0.000 1.230 216 P CA 0.250 63.308 63.100 -0.069 0.000 0.788 216 P CB 0.748 32.224 31.700 -0.373 0.000 0.949 217 A N 1.093 123.851 122.820 -0.103 0.000 2.015 217 A HA 0.325 4.659 4.320 0.023 0.000 0.219 217 A C 0.997 178.380 177.584 -0.335 0.000 1.163 217 A CA 1.734 53.623 52.037 -0.246 0.000 0.646 217 A CB -0.687 18.081 19.000 -0.387 0.000 0.806 217 A HN 0.728 nan 8.150 nan 0.000 0.448 218 A N -2.083 120.592 122.820 -0.240 0.000 2.606 218 A HA 0.693 5.026 4.320 0.023 0.000 0.293 218 A C -1.557 175.938 177.584 -0.149 0.000 1.082 218 A CA -0.545 51.433 52.037 -0.099 0.000 0.685 218 A CB 0.686 19.659 19.000 -0.045 0.000 1.284 218 A HN 0.246 nan 8.150 nan 0.000 0.408 219 F N 0.390 120.269 119.950 -0.120 0.000 2.529 219 F HA 0.510 5.051 4.527 0.023 0.000 0.320 219 F C 0.262 175.932 175.800 -0.217 0.000 1.118 219 F CA -0.336 57.550 58.000 -0.189 0.000 0.915 219 F CB 2.343 41.253 39.000 -0.150 0.000 1.161 219 F HN 0.696 nan 8.300 nan 0.000 0.445 220 E N 4.204 124.272 120.200 -0.219 0.000 2.167 220 E HA 0.429 4.792 4.350 0.023 0.000 0.284 220 E C -1.205 175.281 176.600 -0.191 0.000 1.016 220 E CA -0.420 55.759 56.400 -0.368 0.000 0.817 220 E CB 0.646 29.869 29.700 -0.795 0.000 1.080 220 E HN 0.379 nan 8.360 nan 0.000 0.397 221 I N 6.365 126.813 120.570 -0.204 0.000 2.378 221 I HA 0.388 4.572 4.170 0.023 0.000 0.291 221 I C -0.053 176.069 176.117 0.009 0.000 0.992 221 I CA -0.740 60.460 61.300 -0.168 0.000 1.154 221 I CB 1.141 38.891 38.000 -0.418 0.000 1.315 221 I HN 0.612 nan 8.210 nan 0.000 0.448 222 I N 7.622 128.278 120.570 0.144 0.000 2.509 222 I HA 0.425 4.609 4.170 0.023 0.000 0.293 222 I C -1.225 175.105 176.117 0.356 0.000 1.020 222 I CA -0.833 60.604 61.300 0.228 0.000 1.088 222 I CB 2.172 40.241 38.000 0.115 0.000 1.267 222 I HN 0.520 nan 8.210 nan 0.000 0.430 223 Y N 2.953 123.363 120.300 0.183 0.000 2.521 223 Y HA 0.445 5.009 4.550 0.023 0.000 0.332 223 Y C -0.033 175.950 175.900 0.138 0.000 1.121 223 Y CA -1.021 57.171 58.100 0.152 0.000 1.037 223 Y CB 1.335 39.895 38.460 0.167 0.000 1.330 223 Y HN 0.411 nan 8.280 nan 0.000 0.452 224 S N 0.458 116.192 115.700 0.056 0.000 2.460 224 S HA 0.020 4.503 4.470 0.023 0.000 0.226 224 S C 0.008 174.605 174.600 -0.005 0.000 1.057 224 S CA 0.678 58.863 58.200 -0.025 0.000 0.948 224 S CB -0.256 62.973 63.200 0.049 0.000 0.822 224 S HN 0.786 nan 8.310 nan 0.000 0.512 225 D N 1.826 122.310 120.400 0.139 0.000 2.343 225 D HA 0.254 4.908 4.640 0.023 0.000 0.255 225 D C -1.898 174.553 176.300 0.251 0.000 1.187 225 D CA -2.056 52.033 54.000 0.149 0.000 0.875 225 D CB 1.665 42.553 40.800 0.146 0.000 1.136 225 D HN 0.092 nan 8.370 nan 0.000 0.469 226 P HA -0.108 nan 4.420 nan 0.000 0.220 226 P C 0.312 177.764 177.300 0.254 0.000 1.144 226 P CA 1.262 64.495 63.100 0.221 0.000 0.800 226 P CB 0.242 31.964 31.700 0.036 0.000 0.772 227 K N -1.271 119.230 120.400 0.167 0.000 2.440 227 K HA 0.089 4.423 4.320 0.023 0.000 0.206 227 K C 0.466 177.126 176.600 0.101 0.000 1.025 227 K CA -0.406 55.950 56.287 0.115 0.000 1.135 227 K CB -0.224 32.319 32.500 0.071 0.000 0.856 227 K HN 0.072 nan 8.250 nan 0.000 0.502 228 N N 3.104 121.892 118.700 0.147 0.000 2.357 228 N HA -0.049 4.704 4.740 0.023 0.000 0.257 228 N C -1.554 173.958 175.510 0.004 0.000 1.250 228 N CA -0.560 52.544 53.050 0.090 0.000 0.862 228 N CB 0.991 39.565 38.487 0.145 0.000 1.066 228 N HN 0.028 nan 8.380 nan 0.000 0.468 229 P HA 0.019 nan 4.420 nan 0.000 0.245 229 P C 1.310 178.581 177.300 -0.047 0.000 1.206 229 P CA 0.559 63.649 63.100 -0.016 0.000 0.781 229 P CB 0.466 32.166 31.700 -0.001 0.000 0.994 230 L N -0.371 120.813 121.223 -0.065 0.000 2.209 230 L HA 0.088 4.442 4.340 0.023 0.000 0.207 230 L C -0.436 176.365 176.870 -0.114 0.000 1.094 230 L CA 0.811 55.606 54.840 -0.074 0.000 0.790 230 L CB -2.030 40.002 42.059 -0.044 0.000 0.932 230 L HN -0.020 nan 8.230 nan 0.000 0.447 231 P HA -0.146 nan 4.420 nan 0.000 0.216 231 P C -1.405 175.819 177.300 -0.126 0.000 1.153 231 P CA 1.617 64.604 63.100 -0.187 0.000 0.858 231 P CB -1.017 30.444 31.700 -0.399 0.000 0.789 232 P HA -0.129 nan 4.420 nan 0.000 0.217 232 P C 1.517 178.755 177.300 -0.103 0.000 1.150 232 P CA 1.541 64.568 63.100 -0.121 0.000 0.832 232 P CB -0.312 31.330 31.700 -0.097 0.000 0.787 233 K N -0.185 120.165 120.400 -0.084 0.000 2.057 233 K HA -0.102 4.232 4.320 0.023 0.000 0.206 233 K C 1.833 178.386 176.600 -0.078 0.000 1.050 233 K CA 1.205 57.450 56.287 -0.071 0.000 0.935 233 K CB -0.362 32.105 32.500 -0.055 0.000 0.715 233 K HN -0.087 nan 8.250 nan 0.000 0.439 234 I N 2.041 122.560 120.570 -0.085 0.000 2.286 234 I HA -0.239 3.945 4.170 0.023 0.000 0.248 234 I C 2.305 178.368 176.117 -0.090 0.000 1.115 234 I CA 1.349 62.589 61.300 -0.101 0.000 1.392 234 I CB -1.119 36.824 38.000 -0.096 0.000 1.065 234 I HN 0.271 nan 8.210 nan 0.000 0.418 235 K N 0.612 120.960 120.400 -0.085 0.000 2.032 235 K HA -0.220 4.114 4.320 0.023 0.000 0.209 235 K C 2.087 178.638 176.600 -0.081 0.000 1.048 235 K CA 1.379 57.602 56.287 -0.107 0.000 0.927 235 K CB 0.110 32.476 32.500 -0.224 0.000 0.712 235 K HN 0.227 nan 8.250 nan 0.000 0.441 236 Q N 0.553 120.300 119.800 -0.088 0.000 2.119 236 Q HA -0.137 4.216 4.340 0.023 0.000 0.201 236 Q C 2.114 178.104 176.000 -0.016 0.000 0.972 236 Q CA 0.876 56.651 55.803 -0.046 0.000 0.847 236 Q CB -0.342 28.362 28.738 -0.056 0.000 0.903 236 Q HN 0.281 nan 8.270 nan 0.000 0.433 237 L N -0.061 121.133 121.223 -0.047 0.000 2.093 237 L HA -0.072 4.282 4.340 0.023 0.000 0.208 237 L C 1.868 178.699 176.870 -0.066 0.000 1.085 237 L CA 1.493 56.295 54.840 -0.062 0.000 0.755 237 L CB -0.211 41.788 42.059 -0.100 0.000 0.904 237 L HN 0.129 nan 8.230 nan 0.000 0.435 238 L N -2.649 118.534 121.223 -0.067 0.000 2.556 238 L HA 0.097 4.451 4.340 0.023 0.000 0.226 238 L C 0.256 177.164 176.870 0.062 0.000 1.089 238 L CA -0.473 54.330 54.840 -0.062 0.000 0.864 238 L CB -0.129 41.830 42.059 -0.168 0.000 1.067 238 L HN -0.001 nan 8.230 nan 0.000 0.477 239 F N 2.525 122.426 119.950 -0.080 0.000 2.602 239 F HA -0.008 4.533 4.527 0.022 0.000 0.385 239 F C 1.258 177.027 175.800 -0.050 0.000 1.063 239 F CA 0.201 58.163 58.000 -0.063 0.000 1.233 239 F CB -0.062 38.900 39.000 -0.062 0.000 1.067 239 F HN 0.029 nan 8.300 nan 0.000 0.564 240 K N 2.164 122.377 120.400 -0.312 0.000 3.446 240 K HA -0.274 4.060 4.320 0.023 0.000 0.312 240 K C 0.841 177.365 176.600 -0.127 0.000 1.329 240 K CA 1.393 57.522 56.287 -0.264 0.000 0.935 240 K CB -0.941 31.439 32.500 -0.199 0.000 1.281 240 K HN 0.673 nan 8.250 nan 0.000 0.457 241 K N -0.499 119.854 120.400 -0.078 0.000 2.403 241 K HA 0.141 4.475 4.320 0.023 0.000 0.199 241 K C 0.488 177.089 176.600 0.000 0.000 1.199 241 K CA 0.325 56.597 56.287 -0.025 0.000 0.924 241 K CB 1.165 33.668 32.500 0.005 0.000 1.137 241 K HN 0.052 nan 8.250 nan 0.000 0.510 242 S N 0.170 115.873 115.700 0.005 0.000 2.550 242 S HA 0.445 4.929 4.470 0.023 0.000 0.270 242 S C -1.484 173.123 174.600 0.011 0.000 1.145 242 S CA -0.798 57.433 58.200 0.052 0.000 0.852 242 S CB 0.921 64.297 63.200 0.293 0.000 1.119 242 S HN 0.096 nan 8.310 nan 0.000 0.465 243 L N 3.403 124.604 121.223 -0.036 0.000 2.380 243 L HA 0.463 4.817 4.340 0.023 0.000 0.273 243 L C -0.328 176.594 176.870 0.086 0.000 1.138 243 L CA -0.283 54.545 54.840 -0.020 0.000 0.832 243 L CB 0.497 42.497 42.059 -0.098 0.000 1.124 243 L HN 0.564 nan 8.230 nan 0.000 0.454 244 I N 2.640 123.271 120.570 0.101 0.000 2.315 244 I HA 0.143 4.326 4.170 0.023 0.000 0.291 244 I C -0.540 175.674 176.117 0.161 0.000 1.006 244 I CA -0.139 61.219 61.300 0.097 0.000 1.265 244 I CB 1.080 39.128 38.000 0.079 0.000 1.387 244 I HN 0.576 nan 8.210 nan 0.000 0.475 245 W N 8.820 130.066 121.300 -0.091 0.000 2.349 245 W HA 0.412 5.085 4.660 0.021 0.000 0.309 245 W C -1.850 174.561 176.519 -0.181 0.000 1.083 245 W CA -0.989 56.323 57.345 -0.055 0.000 1.224 245 W CB 0.742 30.194 29.460 -0.013 0.000 1.256 245 W HN 0.326 nan 8.180 nan 0.000 0.461 246 Y N 4.307 124.813 120.300 0.344 0.000 2.549 246 Y HA 0.360 4.924 4.550 0.022 0.000 0.339 246 Y C 0.565 176.580 175.900 0.192 0.000 1.053 246 Y CA -0.608 57.668 58.100 0.294 0.000 1.105 246 Y CB 1.653 40.234 38.460 0.201 0.000 1.258 246 Y HN 0.289 nan 8.280 nan 0.000 0.478 247 N N 0.254 119.163 118.700 0.348 0.000 2.399 247 N HA 0.233 4.987 4.740 0.023 0.000 0.295 247 N C -0.153 175.376 175.510 0.032 0.000 1.048 247 N CA -0.220 52.896 53.050 0.109 0.000 0.886 247 N CB 1.808 40.291 38.487 -0.008 0.000 1.185 247 N HN 0.736 nan 8.380 nan 0.000 0.487 248 T N -1.749 112.799 114.554 -0.010 0.000 3.228 248 T HA 0.246 4.609 4.350 0.023 0.000 0.278 248 T C 1.486 176.149 174.700 -0.061 0.000 1.014 248 T CA -0.297 61.823 62.100 0.033 0.000 0.904 248 T CB -0.368 68.641 68.868 0.235 0.000 1.110 248 T HN 0.296 nan 8.240 nan 0.000 0.541 249 L N -0.424 120.624 121.223 -0.292 0.000 2.109 249 L HA 0.294 4.647 4.340 0.023 0.000 0.207 249 L C 0.904 177.756 176.870 -0.030 0.000 1.086 249 L CA 0.681 55.320 54.840 -0.336 0.000 0.760 249 L CB -0.312 41.145 42.059 -1.002 0.000 0.910 249 L HN 0.635 nan 8.230 nan 0.000 0.437 250 W N -3.907 117.393 121.300 0.000 0.000 2.937 250 W HA 0.581 5.253 4.660 0.021 0.000 0.360 250 W C 0.745 177.243 176.519 -0.035 0.000 1.215 250 W CA -0.533 56.802 57.345 -0.017 0.000 1.183 250 W CB 0.080 29.527 29.460 -0.021 0.000 1.458 250 W HN -0.216 nan 8.180 nan 0.000 0.574 251 G N 0.230 109.175 108.800 0.242 0.000 2.422 251 G HA2 -0.189 3.784 3.960 0.023 0.000 0.218 251 G HA3 -0.189 3.784 3.960 0.023 0.000 0.218 251 G C 1.299 176.222 174.900 0.038 0.000 1.146 251 G CA 1.766 46.905 45.100 0.066 0.000 0.769 251 G HN 0.807 nan 8.290 nan 0.000 0.547 252 S N 0.057 115.865 115.700 0.180 0.000 2.555 252 S HA 0.171 4.655 4.470 0.023 0.000 0.230 252 S C 2.055 176.681 174.600 0.043 0.000 0.978 252 S CA 0.418 58.690 58.200 0.120 0.000 0.934 252 S CB -0.140 63.179 63.200 0.198 0.000 0.766 252 S HN 0.304 nan 8.310 nan 0.000 0.533 253 L N 0.051 121.251 121.223 -0.038 0.000 2.354 253 L HA 0.399 4.752 4.340 0.023 0.000 0.212 253 L C 1.530 178.336 176.870 -0.107 0.000 1.091 253 L CA 0.719 55.504 54.840 -0.091 0.000 0.828 253 L CB -0.092 41.814 42.059 -0.255 0.000 0.973 253 L HN 0.464 nan 8.230 nan 0.000 0.461 254 A N -0.425 122.251 122.820 -0.240 0.000 3.292 254 A HA 0.518 4.852 4.320 0.023 0.000 0.231 254 A C 0.890 178.132 177.584 -0.571 0.000 0.952 254 A CA 0.229 52.028 52.037 -0.396 0.000 1.044 254 A CB -0.187 18.839 19.000 0.042 0.000 1.236 254 A HN 0.287 nan 8.150 nan 0.000 0.525 255 G N 1.030 109.318 108.800 -0.853 0.000 2.305 255 G HA2 -0.264 3.710 3.960 0.023 0.000 0.287 255 G HA3 -0.264 3.710 3.960 0.023 0.000 0.287 255 G C 0.397 175.095 174.900 -0.337 0.000 1.036 255 G CA 0.448 45.281 45.100 -0.445 0.000 0.887 255 G HN 1.265 nan 8.290 nan 0.000 0.505 256 N N -1.900 116.624 118.700 -0.294 0.000 2.828 256 N HA -0.178 4.576 4.740 0.023 0.000 0.248 256 N C 0.075 175.330 175.510 -0.425 0.000 1.044 256 N CA 1.699 54.567 53.050 -0.304 0.000 0.851 256 N CB -1.587 36.732 38.487 -0.280 0.000 1.136 256 N HN 0.877 nan 8.380 nan 0.000 0.572 257 H N 1.156 120.144 119.070 -0.136 0.000 3.014 257 H HA 0.296 4.866 4.556 0.022 0.000 0.266 257 H C 0.377 175.661 175.328 -0.074 0.000 1.455 257 H CA -0.314 55.671 56.048 -0.105 0.000 1.402 257 H CB 0.348 30.085 29.762 -0.041 0.000 1.626 257 H HN 0.272 nan 8.280 nan 0.000 0.520 258 D N 0.012 120.385 120.400 -0.046 0.000 2.687 258 D HA 0.088 4.741 4.640 0.023 0.000 0.264 258 D C 0.564 176.822 176.300 -0.070 0.000 1.091 258 D CA -0.818 53.169 54.000 -0.023 0.000 1.123 258 D CB 0.625 41.418 40.800 -0.011 0.000 1.407 258 D HN 0.044 nan 8.370 nan 0.000 0.591 259 D N -0.697 119.704 120.400 0.001 0.000 2.144 259 D HA -0.127 4.526 4.640 0.023 0.000 0.199 259 D C 1.358 177.588 176.300 -0.117 0.000 0.984 259 D CA 0.978 54.971 54.000 -0.011 0.000 0.834 259 D CB -0.071 40.779 40.800 0.083 0.000 0.955 259 D HN 0.328 nan 8.370 nan 0.000 0.465 260 N N 0.479 119.133 118.700 -0.076 0.000 2.142 260 N HA -0.116 4.638 4.740 0.023 0.000 0.186 260 N C 1.919 177.350 175.510 -0.132 0.000 1.023 260 N CA 0.280 53.273 53.050 -0.096 0.000 0.852 260 N CB -0.355 38.103 38.487 -0.049 0.000 0.998 260 N HN 0.176 nan 8.380 nan 0.000 0.424 261 L N 1.353 122.492 121.223 -0.141 0.000 2.083 261 L HA -0.006 4.347 4.340 0.023 0.000 0.209 261 L C 2.058 178.807 176.870 -0.203 0.000 1.083 261 L CA 1.429 56.175 54.840 -0.155 0.000 0.752 261 L CB -0.810 41.153 42.059 -0.160 0.000 0.899 261 L HN 0.103 nan 8.230 nan 0.000 0.433 262 A N -0.790 121.838 122.820 -0.319 0.000 2.015 262 A HA -0.111 4.223 4.320 0.023 0.000 0.219 262 A C 2.231 179.709 177.584 -0.176 0.000 1.163 262 A CA 1.575 53.350 52.037 -0.436 0.000 0.646 262 A CB -0.768 17.596 19.000 -1.059 0.000 0.806 262 A HN 0.517 nan 8.150 nan 0.000 0.448 263 L N -0.209 120.866 121.223 -0.247 0.000 2.093 263 L HA -0.151 4.203 4.340 0.023 0.000 0.208 263 L C 2.932 179.754 176.870 -0.081 0.000 1.085 263 L CA 1.843 56.522 54.840 -0.267 0.000 0.755 263 L CB -0.682 41.197 42.059 -0.299 0.000 0.904 263 L HN 0.671 nan 8.230 nan 0.000 0.435 264 T N -5.046 109.459 114.554 -0.081 0.000 3.009 264 T HA -0.024 4.339 4.350 0.023 0.000 0.258 264 T C 0.505 175.192 174.700 -0.022 0.000 1.063 264 T CA 0.245 62.320 62.100 -0.042 0.000 1.139 264 T CB 0.257 69.094 68.868 -0.050 0.000 0.890 264 T HN 0.069 nan 8.240 nan 0.000 0.471 265 D N 1.317 121.689 120.400 -0.047 0.000 2.354 265 D HA 0.278 4.932 4.640 0.023 0.000 0.230 265 D C -2.369 173.871 176.300 -0.099 0.000 1.361 265 D CA -1.881 52.099 54.000 -0.034 0.000 0.992 265 D CB 2.095 42.884 40.800 -0.019 0.000 1.409 265 D HN -0.084 nan 8.370 nan 0.000 0.573 266 P HA -0.085 nan 4.420 nan 0.000 0.221 266 P C 0.963 178.086 177.300 -0.295 0.000 1.150 266 P CA 0.703 63.589 63.100 -0.357 0.000 0.800 266 P CB 0.726 32.157 31.700 -0.448 0.000 0.787 267 E N 0.940 121.117 120.200 -0.039 0.000 2.106 267 E HA -0.132 4.231 4.350 0.023 0.000 0.192 267 E C 1.839 178.503 176.600 0.107 0.000 0.984 267 E CA 1.074 57.545 56.400 0.119 0.000 0.806 267 E CB -0.401 29.392 29.700 0.154 0.000 0.750 267 E HN 0.430 nan 8.360 nan 0.000 0.458 268 K N 0.328 120.754 120.400 0.044 0.000 2.288 268 K HA -0.012 4.321 4.320 0.023 0.000 0.201 268 K C 2.146 178.809 176.600 0.105 0.000 1.048 268 K CA 0.834 57.160 56.287 0.065 0.000 0.956 268 K CB 0.122 32.625 32.500 0.006 0.000 0.746 268 K HN -0.075 nan 8.250 nan 0.000 0.461 269 S N -0.657 115.046 115.700 0.005 0.000 2.826 269 S HA 0.013 4.497 4.470 0.023 0.000 0.193 269 S C 1.636 176.293 174.600 0.094 0.000 0.838 269 S CA -0.246 57.960 58.200 0.010 0.000 0.844 269 S CB -0.276 62.766 63.200 -0.265 0.000 0.816 269 S HN 0.143 nan 8.310 nan 0.000 0.626 270 Y N 2.245 122.549 120.300 0.008 0.000 2.181 270 Y HA 0.140 4.703 4.550 0.023 0.000 0.288 270 Y C 2.781 178.789 175.900 0.179 0.000 1.146 270 Y CA 0.695 58.819 58.100 0.040 0.000 1.164 270 Y CB -1.450 36.939 38.460 -0.119 0.000 0.982 270 Y HN 0.448 nan 8.280 nan 0.000 0.515 271 G N -1.152 107.868 108.800 0.367 0.000 2.418 271 G HA2 -0.348 3.626 3.960 0.023 0.000 0.217 271 G HA3 -0.348 3.626 3.960 0.023 0.000 0.217 271 G C 1.679 176.735 174.900 0.260 0.000 1.158 271 G CA 1.006 46.380 45.100 0.456 0.000 0.771 271 G HN 0.489 nan 8.290 nan 0.000 0.545 272 Y N 1.178 121.518 120.300 0.067 0.000 2.128 272 Y HA -0.088 4.475 4.550 0.022 0.000 0.284 272 Y C 2.575 178.391 175.900 -0.141 0.000 1.154 272 Y CA 1.596 59.657 58.100 -0.066 0.000 1.149 272 Y CB -0.291 38.066 38.460 -0.171 0.000 0.976 272 Y HN 0.115 nan 8.280 nan 0.000 0.505 273 L N -0.404 120.764 121.223 -0.092 0.000 2.046 273 L HA -0.228 4.126 4.340 0.023 0.000 0.208 273 L C 2.414 179.185 176.870 -0.166 0.000 1.077 273 L CA 1.557 56.257 54.840 -0.234 0.000 0.747 273 L CB -0.551 41.471 42.059 -0.063 0.000 0.896 273 L HN 0.299 nan 8.230 nan 0.000 0.432 274 I N -0.600 119.943 120.570 -0.045 0.000 2.193 274 I HA -0.227 3.956 4.170 0.023 0.000 0.240 274 I C 2.479 178.479 176.117 -0.195 0.000 1.084 274 I CA 1.379 62.615 61.300 -0.106 0.000 1.365 274 I CB -0.213 37.701 38.000 -0.144 0.000 1.064 274 I HN 0.240 nan 8.210 nan 0.000 0.410 275 E N 0.009 120.112 120.200 -0.160 0.000 2.060 275 E HA -0.215 4.148 4.350 0.023 0.000 0.189 275 E C 2.098 178.556 176.600 -0.236 0.000 0.974 275 E CA 0.799 57.106 56.400 -0.155 0.000 0.808 275 E CB -0.026 29.672 29.700 -0.003 0.000 0.768 275 E HN 0.314 nan 8.360 nan 0.000 0.453 276 Q N 0.764 120.355 119.800 -0.348 0.000 2.096 276 Q HA 0.021 4.374 4.340 0.023 0.000 0.197 276 Q C 1.777 177.489 176.000 -0.480 0.000 0.964 276 Q CA 1.041 56.570 55.803 -0.456 0.000 0.838 276 Q CB 0.261 28.565 28.738 -0.723 0.000 0.906 276 Q HN 0.193 nan 8.270 nan 0.000 0.444 277 L N -1.652 119.257 121.223 -0.523 0.000 2.607 277 L HA 0.359 4.713 4.340 0.023 0.000 0.228 277 L C 0.958 177.736 176.870 -0.152 0.000 1.123 277 L CA 0.419 55.055 54.840 -0.341 0.000 0.890 277 L CB 0.178 41.995 42.059 -0.404 0.000 1.103 277 L HN 0.478 nan 8.230 nan 0.000 0.468 278 G N 0.815 109.503 108.800 -0.186 0.000 2.143 278 G HA2 -0.282 3.692 3.960 0.023 0.000 0.249 278 G HA3 -0.282 3.692 3.960 0.023 0.000 0.249 278 G C 0.472 175.461 174.900 0.148 0.000 0.981 278 G CA 0.062 45.126 45.100 -0.061 0.000 0.665 278 G HN 0.489 nan 8.290 nan 0.000 0.528 279 A N -0.184 122.719 122.820 0.139 0.000 2.546 279 A HA 0.566 4.900 4.320 0.023 0.000 0.243 279 A C 1.351 178.988 177.584 0.089 0.000 1.063 279 A CA 0.701 52.864 52.037 0.209 0.000 0.757 279 A CB 0.210 19.379 19.000 0.282 0.000 0.991 279 A HN 0.359 nan 8.150 nan 0.000 0.503 280 R N 1.210 121.762 120.500 0.086 0.000 2.509 280 R HA 0.355 4.708 4.340 0.023 0.000 0.297 280 R C -0.666 175.652 176.300 0.029 0.000 0.951 280 R CA 0.380 56.493 56.100 0.022 0.000 1.103 280 R CB 0.067 30.361 30.300 -0.010 0.000 1.283 280 R HN 0.752 nan 8.270 nan 0.000 0.534 281 I N 1.291 121.884 120.570 0.038 0.000 2.607 281 I HA 0.367 4.551 4.170 0.023 0.000 0.290 281 I C -0.929 175.084 176.117 -0.174 0.000 1.129 281 I CA -0.703 60.555 61.300 -0.071 0.000 1.042 281 I CB 2.604 40.585 38.000 -0.032 0.000 1.242 281 I HN -0.287 nan 8.210 nan 0.000 0.421 282 L N 5.354 126.415 121.223 -0.271 0.000 2.385 282 L HA 0.490 4.844 4.340 0.023 0.000 0.273 282 L C -0.552 176.071 176.870 -0.412 0.000 0.990 282 L CA -0.489 54.195 54.840 -0.260 0.000 0.821 282 L CB 2.216 44.193 42.059 -0.137 0.000 1.279 282 L HN 0.591 nan 8.230 nan 0.000 0.412 283 Q N 2.237 121.786 119.800 -0.419 0.000 2.314 283 Q HA 0.468 4.822 4.340 0.023 0.000 0.259 283 Q C -0.954 174.982 176.000 -0.107 0.000 0.951 283 Q CA -0.146 55.485 55.803 -0.286 0.000 0.909 283 Q CB 1.881 30.528 28.738 -0.153 0.000 1.236 283 Q HN 0.623 nan 8.270 nan 0.000 0.444 284 T N 1.822 116.347 114.554 -0.048 0.000 2.906 284 T HA 0.256 4.619 4.350 0.023 0.000 0.295 284 T C -0.424 174.346 174.700 0.117 0.000 1.075 284 T CA -0.619 61.496 62.100 0.025 0.000 1.005 284 T CB 1.371 70.236 68.868 -0.005 0.000 1.136 284 T HN 0.606 nan 8.240 nan 0.000 0.498 285 D N 1.519 122.023 120.400 0.175 0.000 2.349 285 D HA 0.097 4.751 4.640 0.023 0.000 0.214 285 D C 0.558 176.842 176.300 -0.027 0.000 1.063 285 D CA 0.417 54.586 54.000 0.281 0.000 0.847 285 D CB 0.444 41.579 40.800 0.560 0.000 0.933 285 D HN 0.685 nan 8.370 nan 0.000 0.513 286 Q N -0.217 119.576 119.800 -0.012 0.000 3.230 286 Q HA 0.264 4.617 4.340 0.023 0.000 0.303 286 Q C -2.448 173.552 176.000 -0.000 0.000 0.884 286 Q CA -1.331 54.440 55.803 -0.054 0.000 0.859 286 Q CB 1.466 30.204 28.738 -0.000 0.000 1.432 286 Q HN -0.140 nan 8.270 nan 0.000 0.403 287 P HA -0.173 nan 4.420 nan 0.000 0.218 287 P C 1.230 178.493 177.300 -0.062 0.000 1.149 287 P CA 1.782 64.837 63.100 -0.076 0.000 0.817 287 P CB 0.259 31.900 31.700 -0.097 0.000 0.785 288 A N -0.786 122.007 122.820 -0.045 0.000 1.902 288 A HA -0.224 4.109 4.320 0.023 0.000 0.217 288 A C 2.374 179.977 177.584 0.032 0.000 1.181 288 A CA 1.481 53.504 52.037 -0.024 0.000 0.623 288 A CB -1.876 17.112 19.000 -0.020 0.000 0.818 288 A HN 0.147 nan 8.150 nan 0.000 0.443 289 Y N -0.239 120.040 120.300 -0.036 0.000 2.163 289 Y HA -0.121 4.442 4.550 0.022 0.000 0.288 289 Y C 2.052 177.989 175.900 0.062 0.000 1.136 289 Y CA 1.753 59.869 58.100 0.025 0.000 1.147 289 Y CB -0.271 38.220 38.460 0.051 0.000 0.987 289 Y HN 0.253 nan 8.280 nan 0.000 0.509 290 L N 0.192 121.482 121.223 0.110 0.000 2.017 290 L HA -0.203 4.151 4.340 0.023 0.000 0.208 290 L C 2.138 178.935 176.870 -0.121 0.000 1.073 290 L CA 1.739 56.510 54.840 -0.114 0.000 0.745 290 L CB -1.018 40.854 42.059 -0.311 0.000 0.894 290 L HN 0.356 nan 8.230 nan 0.000 0.432 291 L N -0.515 120.614 121.223 -0.157 0.000 2.042 291 L HA -0.264 4.090 4.340 0.023 0.000 0.210 291 L C 2.326 179.102 176.870 -0.156 0.000 1.076 291 L CA 1.754 56.456 54.840 -0.229 0.000 0.749 291 L CB -0.679 41.232 42.059 -0.246 0.000 0.893 291 L HN 0.371 nan 8.230 nan 0.000 0.432 292 D N -1.096 119.227 120.400 -0.127 0.000 2.097 292 D HA -0.280 4.374 4.640 0.023 0.000 0.195 292 D C 2.021 178.242 176.300 -0.132 0.000 0.989 292 D CA 1.242 55.167 54.000 -0.126 0.000 0.827 292 D CB -0.093 40.628 40.800 -0.132 0.000 0.966 292 D HN 0.318 nan 8.370 nan 0.000 0.456 293 Y N 0.881 121.021 120.300 -0.267 0.000 2.097 293 Y HA -0.163 4.401 4.550 0.022 0.000 0.282 293 Y C 1.995 177.800 175.900 -0.158 0.000 1.152 293 Y CA 1.625 59.596 58.100 -0.215 0.000 1.136 293 Y CB -0.504 37.865 38.460 -0.151 0.000 0.975 293 Y HN 0.015 nan 8.280 nan 0.000 0.498 294 L N -0.107 121.005 121.223 -0.185 0.000 2.046 294 L HA -0.238 4.116 4.340 0.023 0.000 0.208 294 L C 2.632 179.388 176.870 -0.191 0.000 1.077 294 L CA 1.663 56.399 54.840 -0.173 0.000 0.747 294 L CB -0.576 41.530 42.059 0.080 0.000 0.896 294 L HN 0.174 nan 8.230 nan 0.000 0.432 295 R N 0.286 120.705 120.500 -0.135 0.000 2.081 295 R HA -0.159 4.194 4.340 0.023 0.000 0.235 295 R C 2.327 178.510 176.300 -0.195 0.000 1.131 295 R CA 1.342 57.380 56.100 -0.103 0.000 0.960 295 R CB -0.216 30.045 30.300 -0.065 0.000 0.856 295 R HN 0.318 nan 8.270 nan 0.000 0.436 296 K N 0.357 120.601 120.400 -0.261 0.000 2.147 296 K HA -0.090 4.244 4.320 0.023 0.000 0.205 296 K C 1.722 178.069 176.600 -0.422 0.000 1.049 296 K CA 0.958 57.074 56.287 -0.285 0.000 0.936 296 K CB 0.122 32.467 32.500 -0.258 0.000 0.722 296 K HN -0.021 nan 8.250 nan 0.000 0.446 297 K N -0.457 119.535 120.400 -0.681 0.000 2.432 297 K HA 0.014 4.348 4.320 0.023 0.000 0.196 297 K C 1.055 177.141 176.600 -0.858 0.000 1.038 297 K CA 0.870 56.534 56.287 -1.039 0.000 0.986 297 K CB 0.287 31.620 32.500 -1.945 0.000 0.782 297 K HN 0.399 nan 8.250 nan 0.000 0.485 298 G N 0.925 109.461 108.800 -0.440 0.000 2.160 298 G HA2 -0.180 3.794 3.960 0.023 0.000 0.251 298 G HA3 -0.180 3.794 3.960 0.023 0.000 0.251 298 G C 0.162 175.098 174.900 0.060 0.000 1.008 298 G CA 0.185 45.182 45.100 -0.172 0.000 0.724 298 G HN 0.264 nan 8.290 nan 0.000 0.514 299 W N -0.302 120.967 121.300 -0.052 0.000 3.220 299 W HA 0.466 5.139 4.660 0.022 0.000 0.328 299 W C 0.903 177.447 176.519 0.043 0.000 1.205 299 W CA -0.182 57.153 57.345 -0.017 0.000 1.773 299 W CB -0.121 29.323 29.460 -0.026 0.000 1.086 299 W HN 0.460 nan 8.180 nan 0.000 0.622 300 H N 0.234 119.378 119.070 0.122 0.000 3.085 300 H HA 0.184 4.754 4.556 0.023 0.000 0.356 300 H C -0.246 175.097 175.328 0.024 0.000 1.178 300 H CA -0.310 55.776 56.048 0.064 0.000 1.214 300 H CB 1.235 31.024 29.762 0.045 0.000 1.881 300 H HN -0.256 nan 8.280 nan 0.000 0.538 301 N N 0.000 118.699 118.700 -0.002 0.000 1.763 301 N HA 0.000 4.754 4.740 0.023 0.000 0.220 301 N CA 0.000 53.088 53.050 0.063 0.000 0.885 301 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667