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 2fkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVELGSKT AKDGFKNEKD IADRFENWKE NSEAQDWLVT MGHNLDEIKS DATA SEQUENCE VKAVVLSGYK SDINVQVLVF YKDALDIHNI QVKLVSNKRG FNQIDKHWLA DATA SEQUENCE HYQEMWKFDD NLLRILRHFT GELPPYHSNT KDKRRMFMTE FSQEEQNIVL DATA SEQUENCE NWLEKNRVLV LTDILRGRGD FAAEWVLVAQ KVSNNARWIL RNINEVLQHY DATA SEQUENCE GSGDISLSPR GSINFGRVTI QRKGGDNGRE TANMLQFKID PTELFDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 0.811 119.516 118.700 0.009 0.000 4.213 2 N HA -0.148 4.592 4.740 0.000 0.000 0.325 2 N C -0.316 175.200 175.510 0.010 0.000 2.172 2 N CA 0.630 53.685 53.050 0.009 0.000 2.937 2 N CB -0.808 37.684 38.487 0.008 0.000 0.317 2 N HN 0.459 nan 8.380 nan 0.000 0.727 3 L N 1.133 122.362 121.223 0.010 0.000 2.054 3 L HA -0.306 4.034 4.340 0.000 0.000 0.220 3 L C 2.151 179.028 176.870 0.011 0.000 1.081 3 L CA 2.377 57.224 54.840 0.011 0.000 0.780 3 L CB -0.709 41.356 42.059 0.010 0.000 0.893 3 L HN 0.690 nan 8.230 nan 0.000 0.438 4 V N -0.215 119.705 119.914 0.011 0.000 2.307 4 V HA -0.250 3.870 4.120 0.000 0.000 0.245 4 V C 2.978 179.081 176.094 0.014 0.000 1.045 4 V CA 2.261 64.568 62.300 0.012 0.000 1.024 4 V CB -1.046 30.784 31.823 0.011 0.000 0.651 4 V HN 0.633 nan 8.190 nan 0.000 0.449 5 E N 0.066 120.274 120.200 0.014 0.000 2.106 5 E HA -0.220 4.130 4.350 0.000 0.000 0.192 5 E C 2.056 178.667 176.600 0.017 0.000 0.984 5 E CA 1.548 57.958 56.400 0.016 0.000 0.806 5 E CB -0.624 29.084 29.700 0.014 0.000 0.750 5 E HN 0.494 nan 8.360 nan 0.000 0.458 6 L N 0.762 121.994 121.223 0.015 0.000 2.083 6 L HA 0.128 4.468 4.340 0.000 0.000 0.209 6 L C 2.707 179.585 176.870 0.014 0.000 1.083 6 L CA 2.361 57.209 54.840 0.014 0.000 0.752 6 L CB -0.720 41.347 42.059 0.013 0.000 0.899 6 L HN 0.302 nan 8.230 nan 0.000 0.433 7 G N -1.764 107.045 108.800 0.014 0.000 2.422 7 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 7 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 7 G C 1.696 176.608 174.900 0.019 0.000 1.146 7 G CA 0.896 46.003 45.100 0.012 0.000 0.769 7 G HN 0.469 nan 8.290 nan 0.000 0.547 8 S N -0.195 115.521 115.700 0.027 0.000 2.357 8 S HA -0.058 4.412 4.470 0.000 0.000 0.221 8 S C 2.256 176.882 174.600 0.043 0.000 1.031 8 S CA 1.784 60.009 58.200 0.042 0.000 0.982 8 S CB -0.290 62.932 63.200 0.038 0.000 0.853 8 S HN 0.438 nan 8.310 nan 0.000 0.458 9 K N -0.055 120.363 120.400 0.029 0.000 2.026 9 K HA -0.097 4.223 4.320 0.000 0.000 0.208 9 K C 2.061 178.668 176.600 0.011 0.000 1.048 9 K CA 1.792 58.095 56.287 0.026 0.000 0.929 9 K CB -0.560 31.952 32.500 0.020 0.000 0.713 9 K HN 0.358 nan 8.250 nan 0.000 0.439 10 T N 0.799 115.353 114.554 -0.000 0.000 2.684 10 T HA -0.187 4.163 4.350 0.000 0.000 0.267 10 T C 1.836 176.494 174.700 -0.069 0.000 1.036 10 T CA 1.588 63.673 62.100 -0.024 0.000 1.148 10 T CB -0.326 68.530 68.868 -0.019 0.000 0.863 10 T HN 0.438 nan 8.240 nan 0.000 0.436 11 A N 1.482 124.269 122.820 -0.056 0.000 1.873 11 A HA -0.075 4.245 4.320 0.000 0.000 0.215 11 A C 2.270 179.762 177.584 -0.154 0.000 1.186 11 A CA 1.497 53.458 52.037 -0.128 0.000 0.616 11 A CB -0.402 18.626 19.000 0.046 0.000 0.823 11 A HN 0.446 nan 8.150 nan 0.000 0.442 12 K N -0.400 120.046 120.400 0.076 0.000 2.057 12 K HA -0.150 4.170 4.320 0.000 0.000 0.207 12 K C 1.515 178.162 176.600 0.078 0.000 1.049 12 K CA 1.514 57.916 56.287 0.191 0.000 0.931 12 K CB -0.285 32.308 32.500 0.156 0.000 0.714 12 K HN 0.366 nan 8.250 nan 0.000 0.440 13 D N 0.094 120.500 120.400 0.010 0.000 2.182 13 D HA -0.120 4.520 4.640 0.000 0.000 0.201 13 D C 1.858 178.134 176.300 -0.040 0.000 0.986 13 D CA 1.248 55.251 54.000 0.005 0.000 0.847 13 D CB -0.391 40.409 40.800 -0.000 0.000 0.942 13 D HN 0.363 nan 8.370 nan 0.000 0.467 14 G N -0.704 107.990 108.800 -0.176 0.000 2.408 14 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 14 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 14 G C 1.370 176.112 174.900 -0.264 0.000 1.150 14 G CA 0.098 45.032 45.100 -0.277 0.000 0.776 14 G HN 0.273 nan 8.290 nan 0.000 0.542 15 F N 0.721 120.693 119.950 0.038 0.000 2.293 15 F HA 0.154 4.681 4.527 -0.000 0.000 0.297 15 F C 2.718 178.550 175.800 0.052 0.000 1.089 15 F CA 0.791 58.814 58.000 0.038 0.000 1.377 15 F CB 0.157 39.172 39.000 0.024 0.000 1.051 15 F HN 0.020 nan 8.300 nan 0.000 0.511 16 K N 0.263 120.777 120.400 0.190 0.000 2.103 16 K HA -0.165 4.155 4.320 0.000 0.000 0.204 16 K C 1.875 178.558 176.600 0.140 0.000 1.052 16 K CA 1.062 57.439 56.287 0.150 0.000 0.945 16 K CB -0.394 32.176 32.500 0.118 0.000 0.722 16 K HN 0.242 nan 8.250 nan 0.000 0.443 17 N N 1.413 120.184 118.700 0.117 0.000 2.149 17 N HA -0.223 4.517 4.740 0.000 0.000 0.188 17 N C 1.368 176.973 175.510 0.159 0.000 1.019 17 N CA 1.244 54.377 53.050 0.140 0.000 0.857 17 N CB 0.178 38.730 38.487 0.109 0.000 0.997 17 N HN 0.299 nan 8.380 nan 0.000 0.426 18 E N 0.362 120.650 120.200 0.147 0.000 2.031 18 E HA -0.199 4.151 4.350 0.000 0.000 0.193 18 E C 2.460 179.156 176.600 0.161 0.000 0.994 18 E CA 1.817 58.310 56.400 0.155 0.000 0.800 18 E CB -0.244 29.560 29.700 0.173 0.000 0.752 18 E HN 0.455 nan 8.360 nan 0.000 0.447 19 K N 1.453 121.947 120.400 0.156 0.000 2.063 19 K HA -0.252 4.068 4.320 0.000 0.000 0.208 19 K C 1.681 178.372 176.600 0.151 0.000 1.048 19 K CA 2.112 58.483 56.287 0.140 0.000 0.928 19 K CB -1.022 31.552 32.500 0.123 0.000 0.713 19 K HN 0.156 nan 8.250 nan 0.000 0.442 20 D N -0.252 120.245 120.400 0.161 0.000 2.117 20 D HA -0.081 4.559 4.640 0.000 0.000 0.197 20 D C 1.713 178.131 176.300 0.198 0.000 0.987 20 D CA 1.100 55.204 54.000 0.172 0.000 0.829 20 D CB -0.054 40.863 40.800 0.196 0.000 0.961 20 D HN 0.389 nan 8.370 nan 0.000 0.460 21 I N 0.620 121.326 120.570 0.227 0.000 2.252 21 I HA -0.107 4.063 4.170 0.000 0.000 0.245 21 I C 2.402 178.741 176.117 0.370 0.000 1.102 21 I CA 1.145 62.604 61.300 0.265 0.000 1.385 21 I CB -0.522 37.595 38.000 0.196 0.000 1.064 21 I HN 0.052 nan 8.210 nan 0.000 0.414 22 A N 0.182 123.181 122.820 0.298 0.000 1.940 22 A HA -0.280 4.040 4.320 0.000 0.000 0.219 22 A C 2.161 179.913 177.584 0.281 0.000 1.176 22 A CA 2.411 54.624 52.037 0.293 0.000 0.631 22 A CB -1.638 17.466 19.000 0.173 0.000 0.814 22 A HN 0.490 nan 8.150 nan 0.000 0.446 23 D N -0.640 119.883 120.400 0.206 0.000 2.149 23 D HA -0.119 4.521 4.640 0.000 0.000 0.201 23 D C 2.189 178.576 176.300 0.145 0.000 0.972 23 D CA 1.157 55.250 54.000 0.155 0.000 0.835 23 D CB -0.528 40.340 40.800 0.112 0.000 0.966 23 D HN 0.524 nan 8.370 nan 0.000 0.476 24 R N -1.382 119.195 120.500 0.129 0.000 2.152 24 R HA 0.011 4.351 4.340 0.000 0.000 0.232 24 R C 2.048 178.356 176.300 0.014 0.000 1.117 24 R CA 0.841 56.939 56.100 -0.003 0.000 0.981 24 R CB -0.377 29.853 30.300 -0.116 0.000 0.870 24 R HN 0.499 nan 8.270 nan 0.000 0.451 25 F N 1.069 121.122 119.950 0.171 0.000 2.074 25 F HA -0.119 4.408 4.527 -0.000 0.000 0.293 25 F C 2.436 178.357 175.800 0.202 0.000 1.116 25 F CA 1.324 59.425 58.000 0.169 0.000 1.212 25 F CB -0.134 38.948 39.000 0.136 0.000 0.998 25 F HN -0.011 nan 8.300 nan 0.000 0.471 26 E N -0.301 120.122 120.200 0.371 0.000 2.110 26 E HA -0.209 4.141 4.350 0.000 0.000 0.193 26 E C 1.267 178.028 176.600 0.270 0.000 0.988 26 E CA 1.115 57.695 56.400 0.300 0.000 0.804 26 E CB -0.666 29.145 29.700 0.184 0.000 0.745 26 E HN 0.518 nan 8.360 nan 0.000 0.458 27 N N 1.911 120.713 118.700 0.170 0.000 2.802 27 N HA 0.024 4.764 4.740 0.000 0.000 0.288 27 N C -0.096 175.424 175.510 0.017 0.000 1.268 27 N CA -0.270 52.806 53.050 0.044 0.000 1.035 27 N CB -0.706 37.788 38.487 0.012 0.000 1.353 27 N HN 0.214 nan 8.380 nan 0.000 0.522 28 W N -0.328 120.930 121.300 -0.069 0.000 2.086 28 W HA 0.476 5.136 4.660 0.000 0.000 0.355 28 W C 0.508 176.966 176.519 -0.102 0.000 1.313 28 W CA -0.213 57.055 57.345 -0.128 0.000 1.358 28 W CB 0.410 29.803 29.460 -0.113 0.000 1.166 28 W HN 0.380 nan 8.180 nan 0.000 0.630 29 K N -0.573 119.695 120.400 -0.220 0.000 3.143 29 K HA -0.223 4.097 4.320 0.000 0.000 0.344 29 K C 0.913 177.376 176.600 -0.229 0.000 0.677 29 K CA 1.695 57.736 56.287 -0.410 0.000 1.502 29 K CB -1.197 30.851 32.500 -0.754 0.000 1.096 29 K HN 0.451 nan 8.250 nan 0.000 0.511 30 E N 0.740 120.824 120.200 -0.194 0.000 2.498 30 E HA 0.191 4.541 4.350 0.000 0.000 0.203 30 E C -0.571 175.946 176.600 -0.139 0.000 1.013 30 E CA -0.056 56.257 56.400 -0.144 0.000 0.927 30 E CB 0.440 30.064 29.700 -0.126 0.000 1.012 30 E HN 0.181 nan 8.360 nan 0.000 0.482 31 N N -0.005 118.595 118.700 -0.167 0.000 2.448 31 N HA 0.064 4.804 4.740 0.000 0.000 0.279 31 N C 0.240 175.580 175.510 -0.283 0.000 1.025 31 N CA 0.011 52.913 53.050 -0.247 0.000 0.898 31 N CB 2.017 40.294 38.487 -0.349 0.000 1.303 31 N HN -0.017 nan 8.380 nan 0.000 0.495 32 S N 2.270 117.818 115.700 -0.253 0.000 2.368 32 S HA -0.159 4.311 4.470 0.000 0.000 0.224 32 S C 1.266 175.626 174.600 -0.400 0.000 1.029 32 S CA 1.031 59.091 58.200 -0.234 0.000 0.988 32 S CB -0.098 63.016 63.200 -0.142 0.000 0.838 32 S HN 0.476 nan 8.310 nan 0.000 0.462 33 E N 2.832 122.685 120.200 -0.579 0.000 2.033 33 E HA -0.021 4.329 4.350 0.000 0.000 0.199 33 E C 2.359 177.901 176.600 -1.764 0.000 1.011 33 E CA 1.419 57.230 56.400 -0.981 0.000 0.815 33 E CB -0.861 28.138 29.700 -1.169 0.000 0.755 33 E HN 0.667 nan 8.360 nan 0.000 0.451 34 A N 0.458 122.225 122.820 -1.756 0.000 2.070 34 A HA -0.232 4.088 4.320 0.000 0.000 0.220 34 A C 2.331 179.470 177.584 -0.741 0.000 1.159 34 A CA 2.239 53.312 52.037 -1.606 0.000 0.656 34 A CB -1.093 17.329 19.000 -0.964 0.000 0.800 34 A HN 0.324 nan 8.150 nan 0.000 0.453 35 Q N -0.058 119.440 119.800 -0.503 0.000 2.020 35 Q HA -0.201 4.139 4.340 0.000 0.000 0.198 35 Q C 1.765 177.638 176.000 -0.212 0.000 0.974 35 Q CA 1.701 57.375 55.803 -0.214 0.000 0.829 35 Q CB -0.949 27.728 28.738 -0.101 0.000 0.894 35 Q HN 0.681 nan 8.270 nan 0.000 0.433 36 D N -0.367 119.869 120.400 -0.273 0.000 2.133 36 D HA -0.159 4.481 4.640 0.000 0.000 0.195 36 D C 1.663 177.950 176.300 -0.023 0.000 0.997 36 D CA 1.356 55.276 54.000 -0.134 0.000 0.840 36 D CB -0.304 40.427 40.800 -0.116 0.000 0.947 36 D HN 0.744 nan 8.370 nan 0.000 0.452 37 W N 0.973 122.160 121.300 -0.188 0.000 2.335 37 W HA -0.041 4.619 4.660 0.000 0.000 0.311 37 W C 2.407 178.777 176.519 -0.249 0.000 1.213 37 W CA 0.210 57.420 57.345 -0.224 0.000 1.274 37 W CB -1.377 27.906 29.460 -0.296 0.000 1.148 37 W HN 0.059 nan 8.180 nan 0.000 0.498 38 L N -0.425 120.807 121.223 0.014 0.000 2.201 38 L HA -0.183 4.157 4.340 0.000 0.000 0.212 38 L C 2.248 179.079 176.870 -0.066 0.000 1.105 38 L CA 0.661 55.453 54.840 -0.079 0.000 0.775 38 L CB -0.980 40.960 42.059 -0.198 0.000 0.913 38 L HN -0.226 nan 8.230 nan 0.000 0.440 39 V N -1.177 118.707 119.914 -0.050 0.000 2.407 39 V HA -0.214 3.906 4.120 0.000 0.000 0.245 39 V C 2.477 178.553 176.094 -0.031 0.000 1.041 39 V CA 2.057 64.345 62.300 -0.020 0.000 1.040 39 V CB -0.493 31.326 31.823 -0.007 0.000 0.671 39 V HN 0.414 nan 8.190 nan 0.000 0.455 40 T N 0.074 114.602 114.554 -0.043 0.000 2.833 40 T HA -0.136 4.214 4.350 0.000 0.000 0.269 40 T C 1.494 176.098 174.700 -0.159 0.000 1.054 40 T CA 1.422 63.499 62.100 -0.039 0.000 1.135 40 T CB -0.284 68.578 68.868 -0.010 0.000 0.869 40 T HN 0.328 nan 8.240 nan 0.000 0.466 41 M N 0.589 119.952 119.600 -0.395 0.000 2.581 41 M HA 0.256 4.736 4.480 0.000 0.000 0.224 41 M C 1.148 177.327 176.300 -0.202 0.000 1.171 41 M CA -0.027 54.908 55.300 -0.609 0.000 0.993 41 M CB 0.170 32.091 32.600 -1.131 0.000 1.685 41 M HN 0.331 nan 8.290 nan 0.000 0.479 42 G N 1.358 110.105 108.800 -0.088 0.000 2.326 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.286 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.286 42 G C -0.657 174.139 174.900 -0.173 0.000 1.096 42 G CA -0.132 44.926 45.100 -0.070 0.000 1.003 42 G HN 0.643 nan 8.290 nan 0.000 0.503 43 H N -0.778 118.264 119.070 -0.047 0.000 2.600 43 H HA 0.613 5.169 4.556 0.000 0.000 0.357 43 H C 0.601 175.907 175.328 -0.038 0.000 1.106 43 H CA 0.359 56.380 56.048 -0.045 0.000 1.193 43 H CB 1.248 30.951 29.762 -0.099 0.000 1.594 43 H HN 0.588 nan 8.280 nan 0.000 0.526 44 N N 3.814 122.597 118.700 0.140 0.000 2.415 44 N HA 0.098 4.838 4.740 0.000 0.000 0.246 44 N C 1.308 176.875 175.510 0.095 0.000 1.078 44 N CA -0.243 52.864 53.050 0.096 0.000 0.942 44 N CB 0.163 38.705 38.487 0.093 0.000 1.140 44 N HN 0.631 nan 8.380 nan 0.000 0.501 45 L N 0.104 121.369 121.223 0.070 0.000 2.064 45 L HA -0.264 4.076 4.340 0.000 0.000 0.216 45 L C 1.413 178.387 176.870 0.173 0.000 1.077 45 L CA 1.580 56.469 54.840 0.082 0.000 0.766 45 L CB -0.045 42.094 42.059 0.133 0.000 0.890 45 L HN 0.636 nan 8.230 nan 0.000 0.435 46 D N 0.078 120.577 120.400 0.165 0.000 2.178 46 D HA -0.158 4.482 4.640 0.000 0.000 0.201 46 D C 2.026 178.494 176.300 0.280 0.000 0.980 46 D CA 1.625 55.744 54.000 0.198 0.000 0.842 46 D CB 0.103 40.983 40.800 0.134 0.000 0.948 46 D HN 0.550 nan 8.370 nan 0.000 0.472 47 E N 0.504 120.855 120.200 0.252 0.000 2.437 47 E HA 0.152 4.502 4.350 0.000 0.000 0.189 47 E C 0.977 177.686 176.600 0.181 0.000 1.054 47 E CA -0.150 56.464 56.400 0.357 0.000 0.874 47 E CB -0.734 29.118 29.700 0.254 0.000 1.011 47 E HN 0.268 nan 8.360 nan 0.000 0.474 48 I N 1.291 121.922 120.570 0.101 0.000 2.363 48 I HA 0.144 4.314 4.170 0.000 0.000 0.292 48 I C 1.524 177.533 176.117 -0.180 0.000 1.075 48 I CA -0.064 61.163 61.300 -0.121 0.000 1.333 48 I CB 1.455 39.304 38.000 -0.252 0.000 1.415 48 I HN 0.143 nan 8.210 nan 0.000 0.502 49 K N 4.648 124.657 120.400 -0.651 0.000 1.975 49 K HA -0.020 4.300 4.320 0.000 0.000 0.210 49 K C 0.615 177.137 176.600 -0.131 0.000 1.041 49 K CA 1.051 56.882 56.287 -0.759 0.000 0.942 49 K CB 0.274 32.236 32.500 -0.896 0.000 0.729 49 K HN 0.751 nan 8.250 nan 0.000 0.439 50 S N -0.927 114.718 115.700 -0.092 0.000 2.618 50 S HA 0.585 5.055 4.470 0.000 0.000 0.277 50 S C -1.044 173.582 174.600 0.044 0.000 1.138 50 S CA -1.101 57.141 58.200 0.070 0.000 0.844 50 S CB 2.431 65.650 63.200 0.031 0.000 1.127 50 S HN -0.068 nan 8.310 nan 0.000 0.474 51 V N 1.315 121.322 119.914 0.155 0.000 2.569 51 V HA 0.613 4.733 4.120 0.000 0.000 0.301 51 V C -0.560 175.596 176.094 0.103 0.000 1.044 51 V CA -0.555 61.784 62.300 0.065 0.000 0.874 51 V CB 1.616 33.450 31.823 0.018 0.000 1.002 51 V HN 1.000 nan 8.190 nan 0.000 0.424 52 K N 3.429 123.850 120.400 0.035 0.000 2.345 52 K HA 0.861 5.181 4.320 0.000 0.000 0.255 52 K C -0.758 175.849 176.600 0.011 0.000 0.934 52 K CA -0.543 55.769 56.287 0.041 0.000 0.801 52 K CB 1.991 34.504 32.500 0.022 0.000 1.137 52 K HN 0.816 nan 8.250 nan 0.000 0.424 53 A N 4.083 126.928 122.820 0.041 0.000 2.323 53 A HA 0.444 4.764 4.320 0.000 0.000 0.305 53 A C -1.055 176.548 177.584 0.032 0.000 1.275 53 A CA -0.689 51.352 52.037 0.007 0.000 0.804 53 A CB 0.927 19.969 19.000 0.070 0.000 1.152 53 A HN 0.420 nan 8.150 nan 0.000 0.487 54 V N 3.196 123.121 119.914 0.018 0.000 2.439 54 V HA 0.298 4.418 4.120 0.000 0.000 0.282 54 V C 0.273 176.394 176.094 0.046 0.000 1.039 54 V CA -0.577 61.745 62.300 0.037 0.000 0.913 54 V CB 1.482 33.329 31.823 0.041 0.000 0.983 54 V HN 0.579 nan 8.190 nan 0.000 0.460 55 V N 6.694 126.639 119.914 0.052 0.000 2.461 55 V HA 0.331 4.451 4.120 0.000 0.000 0.275 55 V C 0.288 176.409 176.094 0.044 0.000 1.047 55 V CA -0.151 62.185 62.300 0.060 0.000 0.955 55 V CB 0.993 32.857 31.823 0.068 0.000 0.988 55 V HN 0.615 nan 8.190 nan 0.000 0.471 56 L N 3.504 124.760 121.223 0.054 0.000 2.472 56 L HA 0.663 5.003 4.340 0.000 0.000 0.256 56 L C 0.220 177.098 176.870 0.014 0.000 1.111 56 L CA -0.250 54.613 54.840 0.038 0.000 0.800 56 L CB 1.390 43.493 42.059 0.074 0.000 1.286 56 L HN 0.630 nan 8.230 nan 0.000 0.479 57 S N -0.591 115.087 115.700 -0.038 0.000 2.689 57 S HA 0.553 5.023 4.470 0.000 0.000 0.274 57 S C 0.187 174.592 174.600 -0.326 0.000 1.176 57 S CA -0.051 58.073 58.200 -0.127 0.000 1.014 57 S CB 1.557 64.682 63.200 -0.125 0.000 1.071 57 S HN 1.048 nan 8.310 nan 0.000 0.478 58 G N 1.225 109.838 108.800 -0.312 0.000 2.144 58 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 58 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 58 G C -0.504 174.024 174.900 -0.620 0.000 0.988 58 G CA -0.097 44.715 45.100 -0.482 0.000 0.659 58 G HN 0.576 nan 8.290 nan 0.000 0.522 59 Y N -1.091 119.180 120.300 -0.048 0.000 2.662 59 Y HA 0.681 5.231 4.550 -0.000 0.000 0.335 59 Y C 1.191 177.123 175.900 0.053 0.000 1.066 59 Y CA -1.310 56.793 58.100 0.006 0.000 1.116 59 Y CB 0.767 39.215 38.460 -0.020 0.000 1.308 59 Y HN -0.201 nan 8.280 nan 0.000 0.502 60 K N -0.038 120.531 120.400 0.281 0.000 2.486 60 K HA 0.139 4.459 4.320 0.000 0.000 0.194 60 K C -0.130 176.573 176.600 0.172 0.000 1.033 60 K CA 0.359 56.756 56.287 0.183 0.000 1.004 60 K CB -0.020 32.576 32.500 0.159 0.000 0.798 60 K HN 0.404 nan 8.250 nan 0.000 0.495 61 S N 0.897 116.731 115.700 0.223 0.000 2.549 61 S HA 0.203 4.673 4.470 0.000 0.000 0.297 61 S C 0.397 175.102 174.600 0.176 0.000 1.115 61 S CA -0.783 57.532 58.200 0.191 0.000 1.059 61 S CB 1.812 65.147 63.200 0.225 0.000 1.046 61 S HN 0.090 nan 8.310 nan 0.000 0.506 62 D N 0.716 121.196 120.400 0.134 0.000 2.414 62 D HA 0.159 4.799 4.640 0.000 0.000 0.237 62 D C 0.231 176.594 176.300 0.104 0.000 0.975 62 D CA 0.742 54.813 54.000 0.119 0.000 0.917 62 D CB 0.283 41.149 40.800 0.109 0.000 1.061 62 D HN 0.306 nan 8.370 nan 0.000 0.480 63 I N 1.272 121.890 120.570 0.080 0.000 2.437 63 I HA 0.212 4.382 4.170 0.000 0.000 0.298 63 I C -0.036 176.095 176.117 0.023 0.000 0.984 63 I CA -0.550 60.772 61.300 0.036 0.000 1.214 63 I CB 1.108 39.098 38.000 -0.017 0.000 1.365 63 I HN -0.176 nan 8.210 nan 0.000 0.469 64 N N 4.839 123.549 118.700 0.018 0.000 2.898 64 N HA 0.313 5.053 4.740 0.000 0.000 0.245 64 N C -1.100 174.373 175.510 -0.061 0.000 1.185 64 N CA -0.293 52.778 53.050 0.034 0.000 0.879 64 N CB 0.659 39.235 38.487 0.148 0.000 1.157 64 N HN 0.322 nan 8.380 nan 0.000 0.503 65 V N 2.563 122.373 119.914 -0.174 0.000 2.521 65 V HA 0.114 4.234 4.120 0.000 0.000 0.286 65 V C 0.223 176.233 176.094 -0.139 0.000 1.034 65 V CA 0.112 62.259 62.300 -0.254 0.000 1.045 65 V CB 0.895 32.383 31.823 -0.557 0.000 0.974 65 V HN 0.554 nan 8.190 nan 0.000 0.480 66 Q N 3.783 123.515 119.800 -0.113 0.000 2.363 66 Q HA 0.481 4.821 4.340 0.000 0.000 0.265 66 Q C -1.066 174.871 176.000 -0.105 0.000 1.032 66 Q CA -0.495 55.247 55.803 -0.101 0.000 0.746 66 Q CB 2.215 30.912 28.738 -0.067 0.000 1.237 66 Q HN 0.614 nan 8.270 nan 0.000 0.475 67 V N 3.340 123.178 119.914 -0.127 0.000 2.509 67 V HA 0.268 4.388 4.120 0.000 0.000 0.284 67 V C -0.343 175.660 176.094 -0.153 0.000 1.047 67 V CA -0.669 61.516 62.300 -0.191 0.000 0.952 67 V CB 1.242 32.854 31.823 -0.351 0.000 0.988 67 V HN 0.550 nan 8.190 nan 0.000 0.469 68 L N 7.374 128.494 121.223 -0.171 0.000 2.295 68 L HA 0.724 5.064 4.340 0.000 0.000 0.285 68 L C -0.302 176.426 176.870 -0.236 0.000 1.035 68 L CA -0.028 54.717 54.840 -0.158 0.000 0.806 68 L CB 1.624 43.601 42.059 -0.136 0.000 1.214 68 L HN 0.542 nan 8.230 nan 0.000 0.426 69 V N 1.893 121.701 119.914 -0.178 0.000 2.604 69 V HA 0.457 4.577 4.120 0.000 0.000 0.305 69 V C 1.023 177.039 176.094 -0.131 0.000 1.043 69 V CA -0.635 61.554 62.300 -0.184 0.000 0.888 69 V CB 1.040 32.856 31.823 -0.012 0.000 0.995 69 V HN 0.791 nan 8.190 nan 0.000 0.429 70 F N 1.821 121.796 119.950 0.042 0.000 2.043 70 F HA -0.143 4.384 4.527 0.000 0.000 0.297 70 F C 2.979 178.798 175.800 0.030 0.000 1.121 70 F CA 3.337 61.359 58.000 0.037 0.000 1.199 70 F CB -0.817 38.207 39.000 0.040 0.000 0.968 70 F HN 0.713 nan 8.300 nan 0.000 0.478 71 Y N 0.087 120.530 120.300 0.238 0.000 2.274 71 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 71 Y C 2.295 178.247 175.900 0.085 0.000 1.145 71 Y CA 2.230 60.412 58.100 0.137 0.000 1.203 71 Y CB -1.528 37.001 38.460 0.115 0.000 0.984 71 Y HN 0.155 nan 8.280 nan 0.000 0.533 72 K N -0.961 119.480 120.400 0.068 0.000 2.017 72 K HA 0.268 4.588 4.320 0.000 0.000 0.207 72 K C 1.519 178.136 176.600 0.028 0.000 1.035 72 K CA 2.541 58.851 56.287 0.038 0.000 0.947 72 K CB -1.488 31.027 32.500 0.026 0.000 0.749 72 K HN 1.788 nan 8.250 nan 0.000 0.443 73 D N -2.591 117.821 120.400 0.020 0.000 2.926 73 D HA 0.263 4.903 4.640 0.000 0.000 0.199 73 D C 0.258 176.557 176.300 -0.001 0.000 0.996 73 D CA 1.297 55.306 54.000 0.014 0.000 1.001 73 D CB -2.075 nan 40.800 nan 0.000 1.060 73 D HN 1.694 nan 8.370 nan 0.000 0.444 74 A N -0.362 122.453 122.820 -0.008 0.000 2.393 74 A HA 0.821 5.141 4.320 0.000 0.000 0.306 74 A C -0.156 177.410 177.584 -0.031 0.000 1.050 74 A CA -0.405 51.620 52.037 -0.020 0.000 0.724 74 A CB 1.262 20.251 19.000 -0.019 0.000 1.248 74 A HN 0.975 nan 8.150 nan 0.000 0.424 75 L N 2.151 123.347 121.223 -0.045 0.000 2.367 75 L HA 0.252 4.592 4.340 0.000 0.000 0.275 75 L C -0.314 176.507 176.870 -0.083 0.000 1.129 75 L CA -0.207 54.596 54.840 -0.062 0.000 0.839 75 L CB 0.412 42.430 42.059 -0.067 0.000 1.133 75 L HN 0.511 nan 8.230 nan 0.000 0.453 76 D N 4.318 124.669 120.400 -0.082 0.000 2.295 76 D HA 0.401 5.041 4.640 0.000 0.000 0.248 76 D C -0.151 175.966 176.300 -0.305 0.000 1.154 76 D CA 0.113 54.028 54.000 -0.141 0.000 0.857 76 D CB 1.502 42.326 40.800 0.041 0.000 1.117 76 D HN 0.288 nan 8.370 nan 0.000 0.468 77 I N 3.167 123.509 120.570 -0.381 0.000 2.377 77 I HA 0.159 4.329 4.170 0.000 0.000 0.293 77 I C -0.097 175.742 176.117 -0.463 0.000 0.987 77 I CA -0.683 60.401 61.300 -0.361 0.000 1.185 77 I CB 1.315 39.186 38.000 -0.216 0.000 1.341 77 I HN 0.174 nan 8.210 nan 0.000 0.455 78 H N 5.042 124.087 119.070 -0.042 0.000 2.646 78 H HA 0.355 4.911 4.556 -0.000 0.000 0.328 78 H C -1.032 174.297 175.328 0.001 0.000 0.998 78 H CA -0.795 55.257 56.048 0.007 0.000 1.225 78 H CB 1.307 31.002 29.762 -0.112 0.000 1.457 78 H HN 0.519 nan 8.280 nan 0.000 0.505 79 N N 3.718 122.544 118.700 0.211 0.000 2.426 79 N HA 0.342 5.082 4.740 0.000 0.000 0.257 79 N C -0.341 175.307 175.510 0.230 0.000 1.002 79 N CA -0.232 52.913 53.050 0.159 0.000 0.942 79 N CB 1.519 40.065 38.487 0.099 0.000 1.112 79 N HN 0.408 nan 8.380 nan 0.000 0.499 80 I N 1.658 122.314 120.570 0.143 0.000 2.436 80 I HA 0.205 4.375 4.170 0.000 0.000 0.289 80 I C -0.279 175.905 176.117 0.111 0.000 1.010 80 I CA -0.973 60.411 61.300 0.140 0.000 1.098 80 I CB 1.857 39.877 38.000 0.033 0.000 1.266 80 I HN 0.387 nan 8.210 nan 0.000 0.434 81 Q N 5.716 125.586 119.800 0.115 0.000 2.267 81 Q HA 0.469 4.809 4.340 0.000 0.000 0.255 81 Q C -1.526 174.514 176.000 0.067 0.000 0.923 81 Q CA -0.209 55.648 55.803 0.090 0.000 0.925 81 Q CB 1.575 30.362 28.738 0.081 0.000 1.195 81 Q HN 0.500 nan 8.270 nan 0.000 0.417 82 V N 4.971 124.923 119.914 0.062 0.000 2.513 82 V HA 0.588 4.708 4.120 0.000 0.000 0.299 82 V C -0.420 175.702 176.094 0.047 0.000 1.035 82 V CA -0.744 61.588 62.300 0.053 0.000 0.889 82 V CB 1.905 33.770 31.823 0.070 0.000 0.988 82 V HN 0.793 nan 8.190 nan 0.000 0.440 83 K N 3.678 124.108 120.400 0.051 0.000 2.426 83 K HA 0.700 5.020 4.320 0.000 0.000 0.251 83 K C -1.644 174.991 176.600 0.059 0.000 0.941 83 K CA -0.917 55.394 56.287 0.039 0.000 0.808 83 K CB 2.970 35.490 32.500 0.034 0.000 1.265 83 K HN 0.444 nan 8.250 nan 0.000 0.432 84 L N 1.608 122.851 121.223 0.033 0.000 2.365 84 L HA 0.553 4.893 4.340 0.000 0.000 0.273 84 L C -1.544 175.346 176.870 0.033 0.000 1.000 84 L CA -0.600 54.264 54.840 0.040 0.000 0.819 84 L CB 2.036 44.106 42.059 0.018 0.000 1.284 84 L HN 0.382 nan 8.230 nan 0.000 0.418 85 V N 3.775 123.715 119.914 0.043 0.000 2.638 85 V HA 0.461 4.582 4.120 0.000 0.000 0.306 85 V C 0.254 176.354 176.094 0.009 0.000 1.052 85 V CA -0.292 62.034 62.300 0.043 0.000 0.885 85 V CB 1.773 33.644 31.823 0.081 0.000 0.999 85 V HN 0.867 nan 8.190 nan 0.000 0.424 86 S N 3.308 119.012 115.700 0.007 0.000 2.593 86 S HA 0.339 4.809 4.470 0.000 0.000 0.236 86 S C 0.330 174.922 174.600 -0.015 0.000 0.991 86 S CA -0.379 57.815 58.200 -0.011 0.000 0.963 86 S CB -0.166 63.031 63.200 -0.004 0.000 0.865 86 S HN 0.793 nan 8.310 nan 0.000 0.488 87 N N 0.562 119.257 118.700 -0.008 0.000 3.157 87 N HA 0.241 4.981 4.740 0.000 0.000 0.291 87 N C 0.513 176.010 175.510 -0.022 0.000 1.515 87 N CA -0.618 52.425 53.050 -0.013 0.000 0.807 87 N CB 0.989 39.478 38.487 0.003 0.000 1.672 87 N HN -0.070 nan 8.380 nan 0.000 0.592 88 K N 0.169 120.555 120.400 -0.024 0.000 2.097 88 K HA 0.003 4.323 4.320 0.000 0.000 0.206 88 K C -0.029 176.570 176.600 -0.002 0.000 1.049 88 K CA 1.315 57.584 56.287 -0.030 0.000 0.933 88 K CB 0.316 32.800 32.500 -0.027 0.000 0.717 88 K HN 0.274 nan 8.250 nan 0.000 0.442 89 R N -0.182 120.330 120.500 0.019 0.000 2.740 89 R HA 0.376 4.716 4.340 0.000 0.000 0.282 89 R C -0.453 175.895 176.300 0.080 0.000 0.969 89 R CA -0.554 55.577 56.100 0.051 0.000 0.918 89 R CB 1.963 32.283 30.300 0.034 0.000 1.175 89 R HN 0.232 nan 8.270 nan 0.000 0.464 90 G N 0.657 109.535 108.800 0.129 0.000 2.481 90 G HA2 0.643 4.603 3.960 0.000 0.000 0.315 90 G HA3 0.643 4.603 3.960 0.000 0.000 0.315 90 G C -1.538 173.528 174.900 0.277 0.000 1.231 90 G CA -0.480 44.721 45.100 0.168 0.000 0.968 90 G HN 0.452 nan 8.290 nan 0.000 0.482 91 F N 2.023 122.001 119.950 0.047 0.000 2.810 91 F HA 0.387 4.914 4.527 -0.000 0.000 0.373 91 F C -0.834 174.983 175.800 0.028 0.000 1.174 91 F CA -1.036 56.991 58.000 0.045 0.000 1.141 91 F CB 1.198 40.220 39.000 0.036 0.000 1.420 91 F HN 0.346 nan 8.300 nan 0.000 0.518 92 N N 3.600 122.263 118.700 -0.062 0.000 2.314 92 N HA 0.217 4.957 4.740 0.000 0.000 0.304 92 N C -1.190 174.202 175.510 -0.197 0.000 1.073 92 N CA -0.706 52.265 53.050 -0.131 0.000 0.822 92 N CB 1.750 40.209 38.487 -0.046 0.000 1.280 92 N HN 0.598 nan 8.380 nan 0.000 0.489 93 Q N 1.480 121.170 119.800 -0.182 0.000 2.327 93 Q HA 0.272 4.612 4.340 0.000 0.000 0.254 93 Q C 0.226 176.185 176.000 -0.069 0.000 0.952 93 Q CA -0.053 55.670 55.803 -0.134 0.000 0.884 93 Q CB 0.530 29.194 28.738 -0.124 0.000 1.224 93 Q HN 0.847 nan 8.270 nan 0.000 0.422 94 I N -1.036 119.525 120.570 -0.015 0.000 4.403 94 I HA 0.530 4.700 4.170 0.000 0.000 0.331 94 I C -0.133 176.001 176.117 0.028 0.000 1.327 94 I CA -0.290 61.007 61.300 -0.005 0.000 1.175 94 I CB 0.881 38.866 38.000 -0.025 0.000 1.165 94 I HN 0.414 nan 8.210 nan 0.000 0.413 95 D N 1.751 122.195 120.400 0.074 0.000 2.706 95 D HA 0.304 4.944 4.640 0.000 0.000 0.227 95 D C -1.804 174.592 176.300 0.159 0.000 1.233 95 D CA -0.401 53.662 54.000 0.105 0.000 0.768 95 D CB 2.855 43.728 40.800 0.122 0.000 1.490 95 D HN 0.124 nan 8.370 nan 0.000 0.458 96 K N 2.522 122.881 120.400 -0.069 0.000 2.571 96 K HA 0.452 4.772 4.320 0.000 0.000 0.252 96 K C -2.099 174.152 176.600 -0.583 0.000 0.956 96 K CA -0.428 55.783 56.287 -0.127 0.000 0.822 96 K CB 1.360 33.737 32.500 -0.204 0.000 1.286 96 K HN 0.611 nan 8.250 nan 0.000 0.439 97 H N 0.661 119.717 119.070 -0.023 0.000 2.981 97 H HA 0.301 4.857 4.556 -0.000 0.000 0.327 97 H C -1.382 173.822 175.328 -0.206 0.000 1.342 97 H CA -0.677 55.160 56.048 -0.352 0.000 1.123 97 H CB 0.892 30.171 29.762 -0.806 0.000 1.851 97 H HN 0.429 nan 8.280 nan 0.000 0.531 98 W N 2.249 123.573 121.300 0.040 0.000 2.170 98 W HA 0.052 4.712 4.660 -0.000 0.000 0.336 98 W C 0.836 177.435 176.519 0.133 0.000 1.283 98 W CA -0.588 56.800 57.345 0.072 0.000 1.224 98 W CB 0.510 29.981 29.460 0.019 0.000 1.132 98 W HN 0.406 nan 8.180 nan 0.000 0.571 99 L N 2.774 124.294 121.223 0.495 0.000 2.079 99 L HA -0.262 4.078 4.340 0.000 0.000 0.210 99 L C 2.331 179.402 176.870 0.336 0.000 1.081 99 L CA 2.162 57.295 54.840 0.488 0.000 0.752 99 L CB -2.224 40.077 42.059 0.404 0.000 0.896 99 L HN 0.782 nan 8.230 nan 0.000 0.433 100 A N -0.640 122.312 122.820 0.219 0.000 1.917 100 A HA -0.318 4.002 4.320 0.000 0.000 0.219 100 A C 2.236 179.810 177.584 -0.017 0.000 1.182 100 A CA 2.115 54.193 52.037 0.068 0.000 0.633 100 A CB -0.932 18.084 19.000 0.028 0.000 0.819 100 A HN 0.599 nan 8.150 nan 0.000 0.448 101 H N -1.936 117.072 119.070 -0.103 0.000 2.290 101 H HA -0.213 4.343 4.556 0.000 0.000 0.298 101 H C 1.802 176.875 175.328 -0.425 0.000 1.087 101 H CA 2.445 58.310 56.048 -0.304 0.000 1.291 101 H CB -0.391 29.114 29.762 -0.427 0.000 1.369 101 H HN 0.520 nan 8.280 nan 0.000 0.492 102 Y N 0.603 120.771 120.300 -0.220 0.000 2.274 102 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 102 Y C 2.984 178.558 175.900 -0.542 0.000 1.145 102 Y CA 1.598 59.406 58.100 -0.487 0.000 1.203 102 Y CB -0.619 37.821 38.460 -0.033 0.000 0.984 102 Y HN 0.447 nan 8.280 nan 0.000 0.533 103 Q N 0.418 119.954 119.800 -0.439 0.000 2.079 103 Q HA -0.253 4.087 4.340 0.000 0.000 0.200 103 Q C 2.100 177.779 176.000 -0.536 0.000 0.974 103 Q CA 1.750 56.968 55.803 -0.974 0.000 0.840 103 Q CB -0.060 28.175 28.738 -0.838 0.000 0.898 103 Q HN 0.419 nan 8.270 nan 0.000 0.430 104 E N 0.266 120.229 120.200 -0.395 0.000 2.204 104 E HA -0.182 4.168 4.350 0.000 0.000 0.195 104 E C 1.814 178.232 176.600 -0.302 0.000 0.990 104 E CA 1.294 57.516 56.400 -0.297 0.000 0.821 104 E CB -0.135 29.404 29.700 -0.268 0.000 0.750 104 E HN 0.441 nan 8.360 nan 0.000 0.477 105 M N -1.367 117.961 119.600 -0.453 0.000 2.193 105 M HA -0.028 4.452 4.480 0.000 0.000 0.265 105 M C 0.698 176.906 176.300 -0.154 0.000 1.071 105 M CA 1.203 56.224 55.300 -0.466 0.000 1.140 105 M CB 0.119 32.167 32.600 -0.920 0.000 1.369 105 M HN 0.176 nan 8.290 nan 0.000 0.423 106 W N 0.347 121.641 121.300 -0.010 0.000 3.058 106 W HA 0.301 4.961 4.660 -0.000 0.000 0.306 106 W C 0.021 176.620 176.519 0.133 0.000 1.188 106 W CA -0.131 57.318 57.345 0.175 0.000 1.651 106 W CB -0.268 29.491 29.460 0.499 0.000 1.051 106 W HN 0.138 nan 8.180 nan 0.000 0.592 107 K N 0.671 121.099 120.400 0.047 0.000 3.393 107 K HA -0.234 4.086 4.320 0.000 0.000 0.272 107 K C -0.338 176.306 176.600 0.074 0.000 1.004 107 K CA 0.504 56.778 56.287 -0.023 0.000 0.764 107 K CB -2.559 29.988 32.500 0.079 0.000 1.373 107 K HN 0.063 nan 8.250 nan 0.000 0.458 108 F N -1.191 118.791 119.950 0.053 0.000 2.411 108 F HA 0.513 5.040 4.527 -0.000 0.000 0.324 108 F C 0.884 176.623 175.800 -0.101 0.000 1.086 108 F CA -1.829 56.090 58.000 -0.135 0.000 1.028 108 F CB 0.461 38.984 39.000 -0.795 0.000 1.284 108 F HN -0.088 nan 8.300 nan 0.000 0.501 109 D N 0.850 121.382 120.400 0.220 0.000 2.443 109 D HA -0.088 4.552 4.640 0.000 0.000 0.234 109 D C 0.610 177.016 176.300 0.178 0.000 1.172 109 D CA 0.460 54.547 54.000 0.144 0.000 0.878 109 D CB 0.748 41.598 40.800 0.084 0.000 1.204 109 D HN 0.580 nan 8.370 nan 0.000 0.453 110 D N 1.471 121.936 120.400 0.108 0.000 2.183 110 D HA -0.144 4.496 4.640 0.000 0.000 0.203 110 D C 1.568 177.925 176.300 0.095 0.000 0.969 110 D CA 0.693 54.756 54.000 0.104 0.000 0.842 110 D CB -0.056 40.783 40.800 0.065 0.000 0.957 110 D HN 0.430 nan 8.370 nan 0.000 0.484 111 N N 0.408 119.149 118.700 0.068 0.000 2.149 111 N HA -0.156 4.584 4.740 0.000 0.000 0.188 111 N C 1.658 177.172 175.510 0.006 0.000 1.019 111 N CA 0.613 53.692 53.050 0.048 0.000 0.857 111 N CB -0.188 38.320 38.487 0.036 0.000 0.997 111 N HN 0.056 nan 8.380 nan 0.000 0.426 112 L N -0.040 121.157 121.223 -0.044 0.000 2.072 112 L HA 0.077 4.417 4.340 0.000 0.000 0.205 112 L C 1.984 178.718 176.870 -0.226 0.000 1.079 112 L CA 1.209 55.916 54.840 -0.222 0.000 0.752 112 L CB -1.049 40.747 42.059 -0.439 0.000 0.906 112 L HN 0.321 nan 8.230 nan 0.000 0.436 113 L N -0.046 121.186 121.223 0.016 0.000 2.042 113 L HA -0.211 4.129 4.340 0.000 0.000 0.210 113 L C 2.727 179.660 176.870 0.105 0.000 1.076 113 L CA 2.081 57.037 54.840 0.194 0.000 0.749 113 L CB -0.790 41.485 42.059 0.361 0.000 0.893 113 L HN 0.387 nan 8.230 nan 0.000 0.432 114 R N -0.323 120.241 120.500 0.107 0.000 2.073 114 R HA -0.158 4.182 4.340 0.000 0.000 0.234 114 R C 2.352 178.790 176.300 0.231 0.000 1.134 114 R CA 2.199 58.394 56.100 0.157 0.000 0.952 114 R CB -0.432 29.981 30.300 0.189 0.000 0.850 114 R HN 0.502 nan 8.270 nan 0.000 0.433 115 I N 1.032 121.677 120.570 0.125 0.000 2.163 115 I HA -0.332 3.838 4.170 0.000 0.000 0.243 115 I C 2.257 178.377 176.117 0.004 0.000 1.085 115 I CA 1.344 62.654 61.300 0.017 0.000 1.347 115 I CB -0.269 37.556 38.000 -0.291 0.000 1.044 115 I HN 0.240 nan 8.210 nan 0.000 0.408 116 L N 0.037 121.224 121.223 -0.061 0.000 2.131 116 L HA -0.185 4.155 4.340 0.000 0.000 0.210 116 L C 2.678 179.660 176.870 0.186 0.000 1.092 116 L CA 1.230 56.088 54.840 0.031 0.000 0.759 116 L CB -0.550 41.461 42.059 -0.080 0.000 0.903 116 L HN 0.170 nan 8.230 nan 0.000 0.435 117 R N -1.213 119.368 120.500 0.136 0.000 2.152 117 R HA -0.120 4.220 4.340 0.000 0.000 0.232 117 R C 2.207 178.527 176.300 0.034 0.000 1.117 117 R CA 0.806 56.955 56.100 0.083 0.000 0.981 117 R CB -0.230 30.078 30.300 0.013 0.000 0.870 117 R HN 0.461 nan 8.270 nan 0.000 0.451 118 H N -1.283 117.916 119.070 0.215 0.000 2.470 118 H HA -0.086 4.470 4.556 0.000 0.000 0.289 118 H C 1.674 177.127 175.328 0.208 0.000 1.033 118 H CA 1.035 57.206 56.048 0.206 0.000 1.331 118 H CB 0.013 29.939 29.762 0.274 0.000 1.414 118 H HN 0.159 nan 8.280 nan 0.000 0.545 119 F N 2.097 122.195 119.950 0.247 0.000 2.163 119 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 119 F C 2.513 178.301 175.800 -0.020 0.000 1.094 119 F CA 1.814 59.892 58.000 0.129 0.000 1.290 119 F CB -0.375 38.694 39.000 0.114 0.000 1.017 119 F HN 0.041 nan 8.300 nan 0.000 0.483 120 T N -2.953 111.555 114.554 -0.076 0.000 3.088 120 T HA 0.315 4.665 4.350 0.000 0.000 0.259 120 T C 1.733 176.347 174.700 -0.143 0.000 1.122 120 T CA 0.643 62.617 62.100 -0.210 0.000 1.095 120 T CB -0.284 68.570 68.868 -0.024 0.000 0.930 120 T HN 0.710 nan 8.240 nan 0.000 0.508 121 G N 1.014 109.764 108.800 -0.082 0.000 2.175 121 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 121 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 121 G C 0.684 175.575 174.900 -0.016 0.000 0.982 121 G CA 0.346 45.406 45.100 -0.067 0.000 0.641 121 G HN 0.497 nan 8.290 nan 0.000 0.527 122 E N -0.586 119.627 120.200 0.022 0.000 2.118 122 E HA -0.007 4.343 4.350 0.000 0.000 0.195 122 E C 1.059 177.636 176.600 -0.037 0.000 0.992 122 E CA 0.785 57.212 56.400 0.045 0.000 0.804 122 E CB 0.013 29.768 29.700 0.091 0.000 0.741 122 E HN 0.567 nan 8.360 nan 0.000 0.458 123 L N 1.357 122.503 121.223 -0.128 0.000 2.334 123 L HA 0.344 4.684 4.340 0.000 0.000 0.273 123 L C -2.212 174.587 176.870 -0.118 0.000 1.013 123 L CA -2.251 52.459 54.840 -0.217 0.000 0.816 123 L CB 1.694 43.391 42.059 -0.604 0.000 1.278 123 L HN -0.091 nan 8.230 nan 0.000 0.431 124 P HA 0.261 nan 4.420 nan 0.000 0.276 124 P C -2.685 174.754 177.300 0.231 0.000 1.244 124 P CA -1.761 61.385 63.100 0.078 0.000 0.801 124 P CB 0.053 31.791 31.700 0.062 0.000 1.006 125 P HA -0.074 nan 4.420 nan 0.000 0.268 125 P C 0.969 178.370 177.300 0.168 0.000 1.189 125 P CA 0.570 63.704 63.100 0.056 0.000 0.771 125 P CB -0.037 31.603 31.700 -0.099 0.000 0.822 126 Y N 0.546 120.782 120.300 -0.105 0.000 2.207 126 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 126 Y C 1.642 177.589 175.900 0.078 0.000 1.156 126 Y CA 0.654 58.730 58.100 -0.041 0.000 1.182 126 Y CB -0.008 38.437 38.460 -0.026 0.000 0.979 126 Y HN 0.511 nan 8.280 nan 0.000 0.521 127 H N -3.482 115.673 119.070 0.141 0.000 3.017 127 H HA 0.157 4.713 4.556 0.000 0.000 0.346 127 H C 0.392 175.752 175.328 0.052 0.000 1.286 127 H CA -0.185 55.909 56.048 0.077 0.000 1.120 127 H CB 1.059 30.856 29.762 0.059 0.000 1.860 127 H HN -0.102 nan 8.280 nan 0.000 0.542 128 S N 0.026 115.791 115.700 0.108 0.000 2.660 128 S HA -0.046 4.424 4.470 0.000 0.000 0.228 128 S C -0.258 174.362 174.600 0.034 0.000 0.966 128 S CA 0.474 58.697 58.200 0.038 0.000 0.940 128 S CB -1.053 62.187 63.200 0.066 0.000 0.773 128 S HN 0.572 nan 8.310 nan 0.000 0.535 129 N N 1.819 120.555 118.700 0.060 0.000 2.598 129 N HA 0.209 4.949 4.740 0.000 0.000 0.309 129 N C -0.400 175.102 175.510 -0.014 0.000 1.645 129 N CA -0.149 52.956 53.050 0.090 0.000 0.936 129 N CB 1.358 39.983 38.487 0.231 0.000 1.323 129 N HN 0.496 nan 8.380 nan 0.000 0.497 130 T N -3.142 111.320 114.554 -0.152 0.000 2.897 130 T HA 0.303 4.653 4.350 0.000 0.000 0.278 130 T C 1.355 176.045 174.700 -0.017 0.000 0.981 130 T CA -0.670 61.356 62.100 -0.124 0.000 0.973 130 T CB 1.867 70.603 68.868 -0.221 0.000 1.092 130 T HN -0.054 nan 8.240 nan 0.000 0.543 131 K N 0.479 120.907 120.400 0.047 0.000 2.009 131 K HA -0.087 4.233 4.320 0.000 0.000 0.210 131 K C 0.564 177.228 176.600 0.106 0.000 1.049 131 K CA 1.555 57.897 56.287 0.091 0.000 0.929 131 K CB -0.383 32.197 32.500 0.133 0.000 0.714 131 K HN 0.718 nan 8.250 nan 0.000 0.440 132 D N -1.317 119.164 120.400 0.136 0.000 2.185 132 D HA 0.237 4.877 4.640 0.000 0.000 0.247 132 D C 0.068 176.353 176.300 -0.024 0.000 1.027 132 D CA 0.183 54.219 54.000 0.060 0.000 0.861 132 D CB 1.914 42.731 40.800 0.028 0.000 1.202 132 D HN 0.215 nan 8.370 nan 0.000 0.453 133 K N 2.704 123.090 120.400 -0.024 0.000 2.400 133 K HA 0.038 4.358 4.320 0.000 0.000 0.194 133 K C 1.854 178.427 176.600 -0.045 0.000 1.033 133 K CA 0.739 57.006 56.287 -0.033 0.000 1.021 133 K CB -0.207 32.284 32.500 -0.015 0.000 0.808 133 K HN 0.471 nan 8.250 nan 0.000 0.505 134 R N -0.457 120.006 120.500 -0.062 0.000 2.156 134 R HA 0.098 4.438 4.340 0.000 0.000 0.207 134 R C 0.594 176.828 176.300 -0.110 0.000 1.040 134 R CA 0.853 56.910 56.100 -0.072 0.000 1.013 134 R CB 0.246 30.502 30.300 -0.073 0.000 0.931 134 R HN 0.512 nan 8.270 nan 0.000 0.465 135 R N -0.985 119.407 120.500 -0.179 0.000 2.844 135 R HA 0.453 4.793 4.340 0.000 0.000 0.264 135 R C -1.262 174.844 176.300 -0.324 0.000 1.077 135 R CA -0.765 55.191 56.100 -0.239 0.000 0.953 135 R CB 0.614 30.709 30.300 -0.341 0.000 1.272 135 R HN -0.180 nan 8.270 nan 0.000 0.447 136 M N 0.738 120.142 119.600 -0.328 0.000 2.465 136 M HA 0.527 5.007 4.480 0.000 0.000 0.316 136 M C -1.158 174.957 176.300 -0.307 0.000 1.121 136 M CA -0.596 54.481 55.300 -0.371 0.000 0.934 136 M CB 1.887 34.173 32.600 -0.522 0.000 1.692 136 M HN 0.393 nan 8.290 nan 0.000 0.444 137 F N 1.495 121.424 119.950 -0.035 0.000 2.378 137 F HA 0.278 4.805 4.527 -0.000 0.000 0.325 137 F C 1.506 177.442 175.800 0.228 0.000 1.097 137 F CA -0.725 57.379 58.000 0.174 0.000 1.079 137 F CB 0.666 39.715 39.000 0.081 0.000 1.240 137 F HN 0.583 nan 8.300 nan 0.000 0.519 138 M N 0.300 120.242 119.600 0.570 0.000 2.144 138 M HA -0.192 4.288 4.480 0.000 0.000 0.260 138 M C 2.099 178.621 176.300 0.371 0.000 1.067 138 M CA 1.617 57.198 55.300 0.468 0.000 1.095 138 M CB -1.612 31.081 32.600 0.155 0.000 1.365 138 M HN 0.711 nan 8.290 nan 0.000 0.406 139 T N 0.546 115.251 114.554 0.252 0.000 2.802 139 T HA -0.182 4.168 4.350 0.000 0.000 0.269 139 T C 1.325 176.074 174.700 0.083 0.000 1.062 139 T CA 1.361 63.546 62.100 0.141 0.000 1.133 139 T CB -0.211 68.711 68.868 0.090 0.000 0.852 139 T HN 0.495 nan 8.240 nan 0.000 0.485 140 E N -0.741 119.459 120.200 -0.000 0.000 2.465 140 E HA 0.178 4.528 4.350 0.000 0.000 0.191 140 E C -0.332 176.110 176.600 -0.263 0.000 1.053 140 E CA -0.289 56.026 56.400 -0.141 0.000 0.869 140 E CB 0.230 29.798 29.700 -0.220 0.000 0.977 140 E HN 0.396 nan 8.360 nan 0.000 0.483 141 F N 0.905 120.853 119.950 -0.002 0.000 2.408 141 F HA 0.189 4.716 4.527 -0.000 0.000 0.325 141 F C 1.231 177.056 175.800 0.042 0.000 1.082 141 F CA -1.147 56.845 58.000 -0.013 0.000 1.032 141 F CB 0.856 39.834 39.000 -0.037 0.000 1.259 141 F HN -0.200 nan 8.300 nan 0.000 0.503 142 S N 0.282 116.158 115.700 0.294 0.000 2.589 142 S HA 0.042 4.512 4.470 0.000 0.000 0.265 142 S C 0.900 175.588 174.600 0.146 0.000 1.342 142 S CA -0.560 57.748 58.200 0.180 0.000 1.005 142 S CB 0.995 64.291 63.200 0.161 0.000 0.909 142 S HN 0.681 nan 8.310 nan 0.000 0.555 143 Q N 0.565 120.423 119.800 0.097 0.000 2.135 143 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 143 Q C 2.009 178.043 176.000 0.057 0.000 0.981 143 Q CA 2.241 58.086 55.803 0.070 0.000 0.856 143 Q CB -0.461 28.308 28.738 0.051 0.000 0.902 143 Q HN 0.908 nan 8.270 nan 0.000 0.425 144 E N -0.143 120.093 120.200 0.059 0.000 2.038 144 E HA -0.235 4.115 4.350 0.000 0.000 0.195 144 E C 1.663 178.280 176.600 0.029 0.000 1.000 144 E CA 1.494 57.921 56.400 0.044 0.000 0.803 144 E CB -0.015 29.714 29.700 0.050 0.000 0.750 144 E HN 0.546 nan 8.360 nan 0.000 0.448 145 E N -0.017 120.209 120.200 0.043 0.000 2.208 145 E HA -0.175 4.175 4.350 0.000 0.000 0.193 145 E C 2.186 178.718 176.600 -0.114 0.000 0.988 145 E CA 0.548 56.928 56.400 -0.034 0.000 0.828 145 E CB -0.001 29.698 29.700 -0.001 0.000 0.763 145 E HN 0.366 nan 8.360 nan 0.000 0.478 146 Q N 0.478 120.261 119.800 -0.028 0.000 2.119 146 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 146 Q C 1.820 177.791 176.000 -0.049 0.000 0.972 146 Q CA 0.841 56.619 55.803 -0.042 0.000 0.847 146 Q CB 0.051 28.811 28.738 0.037 0.000 0.903 146 Q HN 0.218 nan 8.270 nan 0.000 0.433 147 N N 0.663 119.352 118.700 -0.018 0.000 2.216 147 N HA -0.066 4.674 4.740 0.000 0.000 0.183 147 N C 1.786 177.293 175.510 -0.006 0.000 1.017 147 N CA 0.875 53.922 53.050 -0.005 0.000 0.861 147 N CB -0.091 38.402 38.487 0.010 0.000 0.986 147 N HN 0.249 nan 8.380 nan 0.000 0.428 148 I N 0.598 121.154 120.570 -0.023 0.000 2.208 148 I HA -0.237 3.933 4.170 0.000 0.000 0.245 148 I C 2.008 178.118 176.117 -0.012 0.000 1.097 148 I CA 0.908 62.201 61.300 -0.012 0.000 1.363 148 I CB -0.251 37.723 38.000 -0.043 0.000 1.051 148 I HN -0.081 nan 8.210 nan 0.000 0.413 149 V N 1.004 120.861 119.914 -0.094 0.000 2.270 149 V HA -0.261 3.859 4.120 0.000 0.000 0.245 149 V C 2.378 178.478 176.094 0.011 0.000 1.043 149 V CA 1.673 63.905 62.300 -0.113 0.000 1.014 149 V CB -0.540 31.131 31.823 -0.253 0.000 0.645 149 V HN 0.345 nan 8.190 nan 0.000 0.447 150 L N 0.285 121.502 121.223 -0.010 0.000 2.046 150 L HA -0.181 4.159 4.340 0.000 0.000 0.208 150 L C 2.492 179.393 176.870 0.051 0.000 1.077 150 L CA 1.597 56.453 54.840 0.026 0.000 0.747 150 L CB -0.798 41.264 42.059 0.004 0.000 0.896 150 L HN 0.386 nan 8.230 nan 0.000 0.432 151 N N -0.763 117.967 118.700 0.051 0.000 2.166 151 N HA -0.223 4.517 4.740 0.000 0.000 0.186 151 N C 1.443 176.989 175.510 0.059 0.000 1.019 151 N CA 1.175 54.250 53.050 0.043 0.000 0.856 151 N CB -0.398 38.115 38.487 0.044 0.000 0.993 151 N HN 0.417 nan 8.380 nan 0.000 0.426 152 W N 1.655 122.931 121.300 -0.041 0.000 2.381 152 W HA 0.035 4.695 4.660 -0.000 0.000 0.301 152 W C 1.826 178.326 176.519 -0.032 0.000 1.205 152 W CA 0.881 58.205 57.345 -0.034 0.000 1.285 152 W CB -0.329 29.096 29.460 -0.059 0.000 1.133 152 W HN -0.036 nan 8.180 nan 0.000 0.521 153 L N 0.350 121.654 121.223 0.136 0.000 2.093 153 L HA -0.190 4.150 4.340 0.000 0.000 0.208 153 L C 2.447 179.306 176.870 -0.018 0.000 1.085 153 L CA 1.785 56.656 54.840 0.051 0.000 0.755 153 L CB -0.933 41.271 42.059 0.241 0.000 0.904 153 L HN -0.002 nan 8.230 nan 0.000 0.435 154 E N 0.975 121.154 120.200 -0.036 0.000 2.047 154 E HA -0.258 4.092 4.350 0.000 0.000 0.191 154 E C 2.121 178.628 176.600 -0.155 0.000 0.987 154 E CA 1.551 57.905 56.400 -0.076 0.000 0.799 154 E CB -0.046 29.621 29.700 -0.056 0.000 0.752 154 E HN 0.191 nan 8.360 nan 0.000 0.449 155 K N -0.375 119.898 120.400 -0.211 0.000 2.097 155 K HA -0.051 4.269 4.320 0.000 0.000 0.206 155 K C 0.448 176.835 176.600 -0.354 0.000 1.049 155 K CA 1.400 57.534 56.287 -0.255 0.000 0.933 155 K CB 0.049 32.396 32.500 -0.254 0.000 0.717 155 K HN 0.103 nan 8.250 nan 0.000 0.442 156 N N 0.681 119.040 118.700 -0.568 0.000 2.389 156 N HA 0.044 4.784 4.740 0.000 0.000 0.260 156 N C 0.439 175.699 175.510 -0.417 0.000 1.191 156 N CA -0.080 52.595 53.050 -0.625 0.000 0.885 156 N CB 0.670 38.448 38.487 -1.181 0.000 1.162 156 N HN 0.158 nan 8.380 nan 0.000 0.512 157 R N 0.518 120.890 120.500 -0.213 0.000 2.122 157 R HA -0.125 4.215 4.340 0.000 0.000 0.236 157 R C 1.660 177.950 176.300 -0.016 0.000 1.129 157 R CA 1.636 57.706 56.100 -0.049 0.000 0.925 157 R CB -0.339 29.872 30.300 -0.150 0.000 0.850 157 R HN 0.002 nan 8.270 nan 0.000 0.431 158 V N 1.571 121.431 119.914 -0.090 0.000 2.343 158 V HA -0.256 3.864 4.120 0.000 0.000 0.247 158 V C 2.427 178.483 176.094 -0.062 0.000 1.051 158 V CA 1.606 63.869 62.300 -0.062 0.000 1.036 158 V CB -0.464 31.319 31.823 -0.068 0.000 0.654 158 V HN 0.408 nan 8.190 nan 0.000 0.451 159 L N -0.301 120.844 121.223 -0.130 0.000 2.042 159 L HA -0.178 4.162 4.340 0.000 0.000 0.210 159 L C 2.393 179.146 176.870 -0.194 0.000 1.076 159 L CA 1.853 56.612 54.840 -0.135 0.000 0.749 159 L CB -0.167 41.770 42.059 -0.203 0.000 0.893 159 L HN 0.228 nan 8.230 nan 0.000 0.432 160 V N -0.336 119.339 119.914 -0.397 0.000 2.379 160 V HA -0.274 3.846 4.120 0.000 0.000 0.245 160 V C 2.373 178.401 176.094 -0.111 0.000 1.044 160 V CA 1.390 63.356 62.300 -0.558 0.000 1.036 160 V CB -0.356 30.965 31.823 -0.838 0.000 0.664 160 V HN 0.374 nan 8.190 nan 0.000 0.453 161 L N 0.929 122.208 121.223 0.094 0.000 2.012 161 L HA -0.196 4.144 4.340 0.000 0.000 0.210 161 L C 2.771 179.697 176.870 0.094 0.000 1.073 161 L CA 2.916 57.865 54.840 0.182 0.000 0.748 161 L CB -0.917 41.240 42.059 0.162 0.000 0.891 161 L HN 0.611 nan 8.230 nan 0.000 0.431 162 T N -4.351 110.242 114.554 0.065 0.000 2.777 162 T HA -0.160 4.190 4.350 0.000 0.000 0.266 162 T C 1.688 176.450 174.700 0.102 0.000 1.040 162 T CA 1.233 63.373 62.100 0.067 0.000 1.141 162 T CB -0.658 68.239 68.868 0.047 0.000 0.868 162 T HN 0.289 nan 8.240 nan 0.000 0.444 163 D N 1.721 122.218 120.400 0.161 0.000 2.219 163 D HA 0.007 4.647 4.640 0.000 0.000 0.205 163 D C 2.032 178.451 176.300 0.199 0.000 0.970 163 D CA 1.022 55.171 54.000 0.249 0.000 0.851 163 D CB -0.225 40.886 40.800 0.517 0.000 0.943 163 D HN 0.728 nan 8.370 nan 0.000 0.488 164 I N -3.169 117.470 120.570 0.114 0.000 3.603 164 I HA 0.020 4.190 4.170 0.000 0.000 0.297 164 I C 1.292 177.422 176.117 0.021 0.000 1.269 164 I CA 0.256 61.562 61.300 0.010 0.000 1.361 164 I CB 0.293 38.129 38.000 -0.273 0.000 1.063 164 I HN -0.151 nan 8.210 nan 0.000 0.448 165 L N 0.673 121.923 121.223 0.045 0.000 2.526 165 L HA 0.286 4.626 4.340 0.000 0.000 0.210 165 L C 2.446 179.347 176.870 0.053 0.000 1.048 165 L CA 1.198 56.062 54.840 0.040 0.000 0.852 165 L CB -0.801 41.289 42.059 0.052 0.000 1.128 165 L HN 0.236 nan 8.230 nan 0.000 0.482 166 R N -0.805 119.732 120.500 0.060 0.000 2.123 166 R HA 0.326 4.666 4.340 0.000 0.000 0.209 166 R C 0.770 177.116 176.300 0.077 0.000 1.078 166 R CA 0.845 56.977 56.100 0.053 0.000 1.028 166 R CB 0.399 30.719 30.300 0.033 0.000 0.939 166 R HN 0.340 nan 8.270 nan 0.000 0.463 167 G N 0.811 109.669 108.800 0.097 0.000 2.681 167 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 167 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 167 G C -1.111 173.849 174.900 0.101 0.000 1.353 167 G CA -0.296 44.874 45.100 0.117 0.000 0.872 167 G HN 0.370 nan 8.290 nan 0.000 0.557 168 R N -0.524 120.040 120.500 0.106 0.000 2.867 168 R HA 0.732 5.072 4.340 0.000 0.000 0.268 168 R C 0.440 176.791 176.300 0.086 0.000 1.014 168 R CA -0.086 56.063 56.100 0.083 0.000 0.946 168 R CB 1.620 31.967 30.300 0.079 0.000 1.208 168 R HN 2.638 nan 8.270 nan 0.000 0.477 169 G N -0.485 108.346 108.800 0.051 0.000 2.685 169 G HA2 -0.240 3.720 3.960 0.000 0.000 0.387 169 G HA3 -0.240 3.720 3.960 0.000 0.000 0.387 169 G C 0.308 175.197 174.900 -0.019 0.000 1.324 169 G CA -0.005 45.118 45.100 0.039 0.000 0.878 169 G HN 0.730 nan 8.290 nan 0.000 0.527 170 D N -1.090 119.259 120.400 -0.085 0.000 2.264 170 D HA 0.246 4.886 4.640 0.000 0.000 0.208 170 D C 1.807 177.836 176.300 -0.452 0.000 0.966 170 D CA 1.834 55.672 54.000 -0.271 0.000 0.864 170 D CB -0.173 40.407 40.800 -0.367 0.000 0.933 170 D HN 0.539 nan 8.370 nan 0.000 0.499 171 F N 0.444 120.286 119.950 -0.179 0.000 2.668 171 F HA 0.544 5.071 4.527 -0.000 0.000 0.297 171 F C 1.477 177.247 175.800 -0.050 0.000 1.124 171 F CA -0.984 56.880 58.000 -0.227 0.000 1.353 171 F CB 0.098 38.689 39.000 -0.682 0.000 0.992 171 F HN 0.291 nan 8.300 nan 0.000 0.524 172 A N 0.659 123.523 122.820 0.074 0.000 2.425 172 A HA 0.594 4.914 4.320 0.000 0.000 0.242 172 A C 0.564 178.194 177.584 0.077 0.000 1.077 172 A CA -0.117 51.972 52.037 0.087 0.000 0.781 172 A CB 0.003 19.029 19.000 0.043 0.000 1.020 172 A HN 0.314 nan 8.150 nan 0.000 0.494 173 A N 0.549 123.419 122.820 0.084 0.000 2.492 173 A HA 0.416 4.736 4.320 0.000 0.000 0.254 173 A C 0.711 178.302 177.584 0.011 0.000 1.091 173 A CA 0.463 52.546 52.037 0.076 0.000 0.768 173 A CB 0.040 19.084 19.000 0.074 0.000 1.028 173 A HN 0.930 nan 8.150 nan 0.000 0.498 174 E N 1.533 121.739 120.200 0.010 0.000 2.447 174 E HA 0.208 4.558 4.350 0.000 0.000 0.204 174 E C -0.781 175.517 176.600 -0.504 0.000 0.977 174 E CA 0.442 56.723 56.400 -0.199 0.000 0.950 174 E CB 0.235 29.883 29.700 -0.087 0.000 0.975 174 E HN 0.722 nan 8.360 nan 0.000 0.496 175 W N -0.998 120.308 121.300 0.010 0.000 3.107 175 W HA 0.614 5.274 4.660 0.000 0.000 0.331 175 W C -1.298 175.213 176.519 -0.014 0.000 1.204 175 W CA -0.854 56.487 57.345 -0.008 0.000 1.184 175 W CB 1.448 30.892 29.460 -0.028 0.000 1.421 175 W HN -0.420 nan 8.180 nan 0.000 0.544 176 V N 3.710 123.750 119.914 0.210 0.000 2.483 176 V HA 0.463 4.583 4.120 0.000 0.000 0.297 176 V C -1.278 174.849 176.094 0.055 0.000 1.027 176 V CA -0.929 61.436 62.300 0.107 0.000 0.855 176 V CB 1.502 33.371 31.823 0.077 0.000 0.995 176 V HN 0.359 nan 8.190 nan 0.000 0.424 177 L N 7.328 128.551 121.223 -0.000 0.000 2.298 177 L HA 0.718 5.058 4.340 0.000 0.000 0.284 177 L C -0.542 176.320 176.870 -0.013 0.000 1.013 177 L CA -0.260 54.528 54.840 -0.088 0.000 0.824 177 L CB 1.601 43.511 42.059 -0.248 0.000 1.221 177 L HN 0.411 nan 8.230 nan 0.000 0.418 178 V N 4.629 124.533 119.914 -0.015 0.000 2.472 178 V HA 0.837 4.957 4.120 0.000 0.000 0.290 178 V C 0.317 176.525 176.094 0.190 0.000 1.037 178 V CA -0.384 61.944 62.300 0.047 0.000 0.908 178 V CB 1.322 33.112 31.823 -0.056 0.000 0.985 178 V HN 0.975 nan 8.190 nan 0.000 0.454 179 A N 4.444 127.380 122.820 0.193 0.000 2.311 179 A HA 0.669 4.989 4.320 0.000 0.000 0.306 179 A C -0.533 177.050 177.584 -0.001 0.000 1.189 179 A CA -0.533 51.550 52.037 0.077 0.000 0.791 179 A CB 1.009 20.134 19.000 0.209 0.000 1.172 179 A HN 0.797 nan 8.150 nan 0.000 0.481 180 Q N 2.240 121.984 119.800 -0.093 0.000 2.307 180 Q HA 0.522 4.862 4.340 0.000 0.000 0.262 180 Q C -1.233 174.615 176.000 -0.253 0.000 0.961 180 Q CA -0.393 55.337 55.803 -0.121 0.000 0.882 180 Q CB 0.886 29.518 28.738 -0.176 0.000 1.264 180 Q HN 0.623 nan 8.270 nan 0.000 0.446 181 K N 3.920 124.223 120.400 -0.161 0.000 2.604 181 K HA 0.217 4.537 4.320 0.000 0.000 0.247 181 K C 0.274 176.815 176.600 -0.097 0.000 0.956 181 K CA -0.254 55.942 56.287 -0.152 0.000 0.896 181 K CB 1.755 34.192 32.500 -0.106 0.000 1.131 181 K HN 0.551 nan 8.250 nan 0.000 0.440 182 V N -0.940 118.910 119.914 -0.106 0.000 2.581 182 V HA 0.209 4.329 4.120 0.000 0.000 0.240 182 V C 0.499 176.560 176.094 -0.056 0.000 1.054 182 V CA 0.804 63.059 62.300 -0.074 0.000 1.076 182 V CB 0.164 31.937 31.823 -0.084 0.000 0.748 182 V HN 0.749 nan 8.190 nan 0.000 0.474 183 S N -2.671 112.991 115.700 -0.062 0.000 2.718 183 S HA 0.417 4.887 4.470 0.000 0.000 0.271 183 S C 0.304 174.879 174.600 -0.042 0.000 0.999 183 S CA 0.600 58.775 58.200 -0.041 0.000 0.899 183 S CB 0.357 63.539 63.200 -0.031 0.000 1.148 183 S HN 1.971 nan 8.310 nan 0.000 0.463 184 N N -0.617 118.068 118.700 -0.025 0.000 2.782 184 N HA -0.147 4.593 4.740 0.000 0.000 0.218 184 N C 0.932 176.432 175.510 -0.017 0.000 0.208 184 N CA 3.152 56.192 53.050 -0.018 0.000 3.966 184 N CB -2.378 36.096 38.487 -0.022 0.000 0.926 184 N HN 2.595 nan 8.380 nan 0.000 0.246 185 N N -1.085 117.591 118.700 -0.040 0.000 2.610 185 N HA 1.000 5.740 4.740 0.000 0.000 0.264 185 N C -0.276 175.158 175.510 -0.125 0.000 1.348 185 N CA 0.809 53.830 53.050 -0.048 0.000 0.819 185 N CB 1.193 39.665 38.487 -0.025 0.000 1.521 185 N HN 2.179 nan 8.380 nan 0.000 0.497 186 A N -0.370 122.325 122.820 -0.209 0.000 2.389 186 A HA 1.035 5.355 4.320 0.000 0.000 0.293 186 A C -0.130 177.098 177.584 -0.594 0.000 1.186 186 A CA -0.414 51.360 52.037 -0.438 0.000 0.828 186 A CB 1.045 19.695 19.000 -0.584 0.000 1.369 186 A HN 1.355 nan 8.150 nan 0.000 0.446 187 R N -1.162 118.864 120.500 -0.790 0.000 2.734 187 R HA 0.672 5.012 4.340 0.000 0.000 0.271 187 R C -1.821 174.279 176.300 -0.333 0.000 1.021 187 R CA -0.780 55.063 56.100 -0.428 0.000 0.893 187 R CB 1.206 31.405 30.300 -0.169 0.000 1.244 187 R HN 0.714 nan 8.270 nan 0.000 0.464 188 W N 0.968 122.538 121.300 0.449 0.000 3.029 188 W HA 0.656 5.316 4.660 -0.000 0.000 0.339 188 W C -1.104 175.637 176.519 0.369 0.000 1.198 188 W CA -1.069 56.551 57.345 0.460 0.000 1.148 188 W CB 2.269 32.022 29.460 0.488 0.000 1.451 188 W HN 0.440 nan 8.180 nan 0.000 0.564 189 I N 2.295 123.005 120.570 0.234 0.000 2.644 189 I HA 0.445 4.615 4.170 0.000 0.000 0.291 189 I C -1.954 174.120 176.117 -0.071 0.000 1.180 189 I CA -0.585 60.689 61.300 -0.043 0.000 1.040 189 I CB 1.781 39.406 38.000 -0.624 0.000 1.255 189 I HN 0.226 nan 8.210 nan 0.000 0.422 190 L N 7.769 128.995 121.223 0.005 0.000 2.341 190 L HA 0.757 5.098 4.340 0.000 0.000 0.278 190 L C -1.187 175.753 176.870 0.116 0.000 1.005 190 L CA -0.074 54.759 54.840 -0.011 0.000 0.818 190 L CB 0.946 42.943 42.059 -0.104 0.000 1.259 190 L HN 0.525 nan 8.230 nan 0.000 0.418 191 R N 3.428 124.035 120.500 0.178 0.000 2.673 191 R HA 0.355 4.695 4.340 0.000 0.000 0.281 191 R C -0.868 175.565 176.300 0.222 0.000 0.991 191 R CA -0.840 55.372 56.100 0.187 0.000 0.896 191 R CB 1.700 32.035 30.300 0.059 0.000 1.201 191 R HN 0.764 nan 8.270 nan 0.000 0.457 192 N N 1.627 120.349 118.700 0.036 0.000 2.479 192 N HA -0.051 4.689 4.740 0.000 0.000 0.257 192 N C 1.058 176.411 175.510 -0.262 0.000 1.232 192 N CA -0.070 52.679 53.050 -0.501 0.000 0.920 192 N CB 0.888 38.981 38.487 -0.657 0.000 1.105 192 N HN 0.504 nan 8.380 nan 0.000 0.444 193 I N 3.354 123.730 120.570 -0.323 0.000 2.423 193 I HA -0.240 3.930 4.170 0.000 0.000 0.254 193 I C 1.524 177.585 176.117 -0.094 0.000 1.151 193 I CA 1.259 62.473 61.300 -0.143 0.000 1.421 193 I CB -0.434 37.485 38.000 -0.136 0.000 1.079 193 I HN 0.554 nan 8.210 nan 0.000 0.431 194 N N 0.800 119.415 118.700 -0.143 0.000 2.188 194 N HA -0.166 4.574 4.740 0.000 0.000 0.184 194 N C 1.714 177.200 175.510 -0.041 0.000 1.018 194 N CA 1.514 54.514 53.050 -0.084 0.000 0.858 194 N CB -0.287 38.139 38.487 -0.102 0.000 0.989 194 N HN 0.544 nan 8.380 nan 0.000 0.426 195 E N 0.107 120.279 120.200 -0.046 0.000 2.150 195 E HA -0.050 4.300 4.350 0.000 0.000 0.193 195 E C 1.826 178.448 176.600 0.037 0.000 0.985 195 E CA 0.524 56.920 56.400 -0.007 0.000 0.814 195 E CB 0.103 29.798 29.700 -0.009 0.000 0.752 195 E HN 0.062 nan 8.360 nan 0.000 0.466 196 V N 1.378 121.325 119.914 0.055 0.000 2.358 196 V HA -0.225 3.895 4.120 0.000 0.000 0.246 196 V C 2.222 178.443 176.094 0.211 0.000 1.047 196 V CA 1.347 63.743 62.300 0.160 0.000 1.035 196 V CB -0.319 31.599 31.823 0.157 0.000 0.658 196 V HN 0.257 nan 8.190 nan 0.000 0.452 197 L N -0.364 120.928 121.223 0.115 0.000 2.046 197 L HA -0.221 4.119 4.340 0.000 0.000 0.208 197 L C 2.666 179.576 176.870 0.066 0.000 1.077 197 L CA 1.747 56.647 54.840 0.100 0.000 0.747 197 L CB -0.642 41.441 42.059 0.041 0.000 0.896 197 L HN 0.368 nan 8.230 nan 0.000 0.432 198 Q N 0.056 119.877 119.800 0.034 0.000 2.045 198 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 198 Q C 2.126 178.114 176.000 -0.020 0.000 0.991 198 Q CA 2.384 58.187 55.803 0.000 0.000 0.851 198 Q CB -0.421 28.318 28.738 0.002 0.000 0.911 198 Q HN 0.547 nan 8.270 nan 0.000 0.418 199 H N -1.410 117.608 119.070 -0.086 0.000 2.321 199 H HA -0.121 4.435 4.556 0.000 0.000 0.300 199 H C 1.280 176.455 175.328 -0.255 0.000 1.087 199 H CA 2.168 58.097 56.048 -0.198 0.000 1.319 199 H CB -0.265 29.310 29.762 -0.311 0.000 1.379 199 H HN 0.408 nan 8.280 nan 0.000 0.501 200 Y N -0.804 119.497 120.300 0.002 0.000 2.457 200 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 200 Y C 2.633 178.473 175.900 -0.100 0.000 1.125 200 Y CA 0.852 58.934 58.100 -0.029 0.000 1.254 200 Y CB -0.095 38.434 38.460 0.114 0.000 1.012 200 Y HN 0.359 nan 8.280 nan 0.000 0.555 201 G N -0.762 108.035 108.800 -0.006 0.000 2.813 201 G HA2 -0.051 3.909 3.960 0.000 0.000 0.209 201 G HA3 -0.051 3.909 3.960 0.000 0.000 0.209 201 G C 0.723 175.509 174.900 -0.190 0.000 1.150 201 G CA 0.437 45.467 45.100 -0.116 0.000 0.785 201 G HN 0.325 nan 8.290 nan 0.000 0.535 202 S N -0.521 115.061 115.700 -0.197 0.000 2.617 202 S HA 0.665 5.135 4.470 0.000 0.000 0.269 202 S C 0.404 174.890 174.600 -0.190 0.000 1.292 202 S CA 0.404 58.487 58.200 -0.194 0.000 1.010 202 S CB 1.539 64.615 63.200 -0.206 0.000 0.944 202 S HN 1.688 nan 8.310 nan 0.000 0.536 203 G N 1.225 109.934 108.800 -0.152 0.000 2.603 203 G HA2 0.096 4.056 3.960 0.000 0.000 0.686 203 G HA3 0.096 4.056 3.960 0.000 0.000 0.686 203 G C -0.979 173.846 174.900 -0.124 0.000 1.286 203 G CA -0.211 44.816 45.100 -0.123 0.000 0.871 203 G HN 1.210 nan 8.290 nan 0.000 0.568 204 D N -0.777 119.570 120.400 -0.090 0.000 2.388 204 D HA 0.566 5.206 4.640 0.000 0.000 0.254 204 D C 0.317 176.570 176.300 -0.078 0.000 1.111 204 D CA -0.703 53.248 54.000 -0.082 0.000 0.993 204 D CB 1.171 41.942 40.800 -0.049 0.000 1.118 204 D HN 0.635 nan 8.370 nan 0.000 0.502 205 I N 1.087 121.619 120.570 -0.062 0.000 2.328 205 I HA 0.263 4.433 4.170 0.000 0.000 0.287 205 I C -0.223 175.903 176.117 0.015 0.000 1.012 205 I CA -0.232 61.061 61.300 -0.011 0.000 1.195 205 I CB 1.071 39.075 38.000 0.006 0.000 1.350 205 I HN 0.463 nan 8.210 nan 0.000 0.464 206 S N 5.663 121.382 115.700 0.032 0.000 2.615 206 S HA 0.581 5.051 4.470 0.000 0.000 0.269 206 S C -0.681 173.938 174.600 0.033 0.000 1.161 206 S CA -1.148 57.066 58.200 0.024 0.000 0.817 206 S CB 1.225 64.433 63.200 0.014 0.000 1.131 206 S HN 0.356 nan 8.310 nan 0.000 0.467 207 L N 2.416 123.655 121.223 0.027 0.000 2.483 207 L HA 0.346 4.686 4.340 0.000 0.000 0.275 207 L C 1.132 178.033 176.870 0.050 0.000 1.220 207 L CA -0.216 54.647 54.840 0.039 0.000 0.833 207 L CB 0.444 42.529 42.059 0.044 0.000 1.102 207 L HN 1.002 nan 8.230 nan 0.000 0.490 208 S N 1.041 116.784 115.700 0.072 0.000 2.730 208 S HA 0.423 4.893 4.470 0.000 0.000 0.284 208 S C -1.851 172.778 174.600 0.048 0.000 1.153 208 S CA -1.235 57.006 58.200 0.068 0.000 0.995 208 S CB 1.368 64.627 63.200 0.098 0.000 1.058 208 S HN 0.399 nan 8.310 nan 0.000 0.552 209 P HA -0.073 nan 4.420 nan 0.000 0.215 209 P C 0.867 178.154 177.300 -0.021 0.000 1.163 209 P CA 1.357 64.457 63.100 0.001 0.000 0.894 209 P CB 0.046 31.742 31.700 -0.007 0.000 0.791 210 R N -1.903 118.585 120.500 -0.019 0.000 2.426 210 R HA 0.336 4.676 4.340 0.000 0.000 0.263 210 R C 0.844 177.094 176.300 -0.083 0.000 0.961 210 R CA 0.623 56.665 56.100 -0.097 0.000 1.086 210 R CB -0.187 30.052 30.300 -0.101 0.000 1.186 210 R HN 0.232 nan 8.270 nan 0.000 0.537 211 G N -0.028 108.814 108.800 0.070 0.000 2.163 211 G HA2 -0.240 3.720 3.960 0.000 0.000 0.213 211 G HA3 -0.240 3.720 3.960 0.000 0.000 0.213 211 G C 0.271 175.427 174.900 0.427 0.000 0.991 211 G CA 0.120 45.364 45.100 0.240 0.000 0.653 211 G HN 0.320 nan 8.290 nan 0.000 0.518 212 S N -0.942 114.965 115.700 0.345 0.000 2.397 212 S HA 0.833 5.303 4.470 0.000 0.000 0.261 212 S C 0.300 175.002 174.600 0.169 0.000 1.151 212 S CA -0.121 58.322 58.200 0.405 0.000 1.022 212 S CB 0.653 64.080 63.200 0.378 0.000 1.187 212 S HN 0.419 nan 8.310 nan 0.000 0.473 213 I N 1.542 122.191 120.570 0.131 0.000 2.478 213 I HA 0.320 4.490 4.170 0.000 0.000 0.287 213 I C -1.356 174.831 176.117 0.115 0.000 1.042 213 I CA -0.425 60.905 61.300 0.050 0.000 1.067 213 I CB 1.708 39.663 38.000 -0.075 0.000 1.233 213 I HN 0.428 nan 8.210 nan 0.000 0.431 214 N N 5.947 124.718 118.700 0.117 0.000 2.415 214 N HA 0.229 4.969 4.740 0.000 0.000 0.246 214 N C -0.907 174.713 175.510 0.183 0.000 1.078 214 N CA -0.307 52.827 53.050 0.141 0.000 0.942 214 N CB 0.640 39.180 38.487 0.089 0.000 1.140 214 N HN 0.417 nan 8.380 nan 0.000 0.501 215 F N 3.686 123.674 119.950 0.064 0.000 2.329 215 F HA 0.448 4.975 4.527 -0.000 0.000 0.362 215 F C 1.209 177.052 175.800 0.070 0.000 1.113 215 F CA -0.018 58.021 58.000 0.064 0.000 1.212 215 F CB -0.553 38.514 39.000 0.111 0.000 1.509 215 F HN 0.644 nan 8.300 nan 0.000 0.546 216 G N 5.274 113.943 108.800 -0.218 0.000 2.556 216 G HA2 -0.347 3.613 3.960 0.000 0.000 0.283 216 G HA3 -0.347 3.613 3.960 0.000 0.000 0.283 216 G C 0.840 175.723 174.900 -0.028 0.000 1.177 216 G CA 0.188 45.163 45.100 -0.210 0.000 0.978 216 G HN 0.619 nan 8.290 nan 0.000 0.554 217 R N -0.305 120.212 120.500 0.028 0.000 2.426 217 R HA 0.414 4.754 4.340 0.000 0.000 0.263 217 R C 0.057 176.548 176.300 0.320 0.000 0.961 217 R CA -0.020 56.161 56.100 0.134 0.000 1.086 217 R CB 0.478 30.786 30.300 0.014 0.000 1.186 217 R HN 0.246 nan 8.270 nan 0.000 0.537 218 V N 0.556 120.658 119.914 0.314 0.000 2.547 218 V HA 0.244 4.364 4.120 0.000 0.000 0.299 218 V C 0.391 176.685 176.094 0.333 0.000 1.040 218 V CA -0.453 62.065 62.300 0.364 0.000 0.913 218 V CB 2.074 34.197 31.823 0.501 0.000 0.992 218 V HN 0.015 nan 8.190 nan 0.000 0.449 219 T N 5.472 120.196 114.554 0.283 0.000 2.824 219 T HA 0.646 4.996 4.350 0.000 0.000 0.280 219 T C -0.363 174.408 174.700 0.119 0.000 0.995 219 T CA -0.115 62.124 62.100 0.231 0.000 1.009 219 T CB 0.617 69.666 68.868 0.302 0.000 0.955 219 T HN 0.401 nan 8.240 nan 0.000 0.452 220 I N 4.609 125.201 120.570 0.036 0.000 2.382 220 I HA 0.396 4.566 4.170 0.000 0.000 0.286 220 I C 0.061 176.219 176.117 0.070 0.000 1.002 220 I CA -0.795 60.390 61.300 -0.190 0.000 1.135 220 I CB 1.334 39.114 38.000 -0.366 0.000 1.288 220 I HN 0.637 nan 8.210 nan 0.000 0.448 221 Q N 5.494 125.317 119.800 0.039 0.000 2.587 221 Q HA 0.576 4.916 4.340 0.000 0.000 0.293 221 Q C -0.587 175.335 176.000 -0.130 0.000 1.083 221 Q CA -1.216 54.640 55.803 0.089 0.000 0.792 221 Q CB 1.883 30.666 28.738 0.075 0.000 1.484 221 Q HN 0.515 nan 8.270 nan 0.000 0.446 222 R N 0.779 121.033 120.500 -0.409 0.000 2.537 222 R HA 0.008 4.348 4.340 0.000 0.000 0.280 222 R C 0.731 176.904 176.300 -0.212 0.000 1.058 222 R CA -0.104 55.744 56.100 -0.419 0.000 1.057 222 R CB 0.690 30.665 30.300 -0.541 0.000 0.973 222 R HN 0.776 nan 8.270 nan 0.000 0.438 223 K N 3.803 124.098 120.400 -0.175 0.000 2.020 223 K HA -0.114 4.206 4.320 0.000 0.000 0.212 223 K C 0.710 177.240 176.600 -0.117 0.000 1.050 223 K CA 1.975 58.176 56.287 -0.144 0.000 0.929 223 K CB -0.690 31.704 32.500 -0.178 0.000 0.714 223 K HN 0.952 nan 8.250 nan 0.000 0.443 224 G N -1.465 107.263 108.800 -0.121 0.000 2.697 224 G HA2 0.014 3.974 3.960 0.000 0.000 0.240 224 G HA3 0.014 3.974 3.960 0.000 0.000 0.240 224 G C 0.886 175.750 174.900 -0.061 0.000 1.346 224 G CA 0.214 45.263 45.100 -0.085 0.000 0.887 224 G HN 1.165 nan 8.290 nan 0.000 0.569 225 G N -0.649 108.130 108.800 -0.035 0.000 2.634 225 G HA2 -0.007 3.953 3.960 0.000 0.000 0.309 225 G HA3 -0.007 3.953 3.960 0.000 0.000 0.309 225 G C 0.580 175.463 174.900 -0.028 0.000 1.265 225 G CA 1.383 46.469 45.100 -0.023 0.000 0.998 225 G HN 2.453 nan 8.290 nan 0.000 0.551 226 D N 0.277 120.660 120.400 -0.027 0.000 2.882 226 D HA -0.179 4.461 4.640 0.000 0.000 0.229 226 D C 1.006 177.300 176.300 -0.011 0.000 1.167 226 D CA 1.791 55.776 54.000 -0.024 0.000 0.759 226 D CB -1.252 39.523 40.800 -0.040 0.000 1.088 226 D HN 1.059 nan 8.370 nan 0.000 0.425 227 N N -0.965 117.731 118.700 -0.006 0.000 2.708 227 N HA -0.267 4.473 4.740 0.000 0.000 0.249 227 N C 1.015 176.525 175.510 0.000 0.000 1.097 227 N CA 2.286 55.335 53.050 -0.001 0.000 0.710 227 N CB -1.231 37.257 38.487 0.002 0.000 1.032 227 N HN 0.918 nan 8.380 nan 0.000 0.551 228 G N -0.794 108.004 108.800 -0.004 0.000 2.155 228 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 228 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 228 G C 0.300 175.205 174.900 0.009 0.000 0.983 228 G CA 0.758 45.857 45.100 -0.001 0.000 0.676 228 G HN 0.640 nan 8.290 nan 0.000 0.528 229 R N -0.283 120.225 120.500 0.012 0.000 2.679 229 R HA 0.362 4.702 4.340 0.000 0.000 0.269 229 R C 1.329 177.663 176.300 0.058 0.000 1.076 229 R CA -0.254 55.865 56.100 0.031 0.000 1.160 229 R CB 0.326 30.642 30.300 0.027 0.000 1.054 229 R HN 0.114 nan 8.270 nan 0.000 0.507 230 E N 0.622 120.883 120.200 0.102 0.000 2.253 230 E HA -0.213 4.137 4.350 0.000 0.000 0.202 230 E C 1.703 178.482 176.600 0.297 0.000 1.014 230 E CA 2.271 58.792 56.400 0.202 0.000 0.823 230 E CB -0.250 29.583 29.700 0.222 0.000 0.736 230 E HN 0.786 nan 8.360 nan 0.000 0.478 231 T N -2.662 111.976 114.554 0.140 0.000 3.051 231 T HA 0.007 4.357 4.350 0.000 0.000 0.269 231 T C 1.852 176.432 174.700 -0.201 0.000 1.127 231 T CA 0.838 62.872 62.100 -0.111 0.000 1.107 231 T CB -0.160 68.642 68.868 -0.110 0.000 0.898 231 T HN 0.165 nan 8.240 nan 0.000 0.517 232 A N 2.461 125.237 122.820 -0.075 0.000 2.121 232 A HA -0.021 4.299 4.320 0.000 0.000 0.218 232 A C 2.043 179.562 177.584 -0.108 0.000 1.154 232 A CA 0.915 52.897 52.037 -0.091 0.000 0.679 232 A CB -0.488 18.482 19.000 -0.050 0.000 0.795 232 A HN 0.551 nan 8.150 nan 0.000 0.458 233 N N -0.343 118.326 118.700 -0.051 0.000 2.370 233 N HA 0.151 4.891 4.740 0.000 0.000 0.198 233 N C 0.121 175.601 175.510 -0.050 0.000 1.156 233 N CA 0.229 53.287 53.050 0.013 0.000 0.839 233 N CB -0.019 38.593 38.487 0.208 0.000 0.989 233 N HN 0.551 nan 8.380 nan 0.000 0.468 234 M N 0.323 119.736 119.600 -0.311 0.000 2.227 234 M HA 0.205 4.685 4.480 0.000 0.000 0.316 234 M C -0.063 176.174 176.300 -0.106 0.000 1.144 234 M CA -0.736 54.358 55.300 -0.343 0.000 1.121 234 M CB 1.062 33.272 32.600 -0.650 0.000 1.440 234 M HN -0.115 nan 8.290 nan 0.000 0.473 235 L N 1.775 123.035 121.223 0.063 0.000 2.275 235 L HA 0.340 4.680 4.340 0.000 0.000 0.288 235 L C -0.657 176.269 176.870 0.093 0.000 1.046 235 L CA 0.281 55.177 54.840 0.093 0.000 0.805 235 L CB 1.062 43.249 42.059 0.213 0.000 1.193 235 L HN 0.628 nan 8.230 nan 0.000 0.426 236 Q N 3.650 123.418 119.800 -0.054 0.000 2.353 236 Q HA 0.459 4.799 4.340 0.000 0.000 0.268 236 Q C -1.849 174.089 176.000 -0.103 0.000 1.045 236 Q CA -0.670 55.131 55.803 -0.004 0.000 0.811 236 Q CB 1.618 30.313 28.738 -0.072 0.000 1.305 236 Q HN 0.577 nan 8.270 nan 0.000 0.447 237 F N 2.323 122.272 119.950 -0.003 0.000 2.443 237 F HA 0.543 5.070 4.527 -0.000 0.000 0.335 237 F C 0.178 175.944 175.800 -0.056 0.000 1.104 237 F CA -0.523 57.478 58.000 0.002 0.000 1.013 237 F CB 1.425 40.442 39.000 0.029 0.000 1.136 237 F HN 0.227 nan 8.300 nan 0.000 0.470 238 K N 4.344 124.803 120.400 0.098 0.000 2.443 238 K HA 0.777 5.097 4.320 0.000 0.000 0.251 238 K C -0.878 175.763 176.600 0.068 0.000 0.972 238 K CA -0.726 55.529 56.287 -0.053 0.000 0.833 238 K CB 3.256 35.531 32.500 -0.374 0.000 1.317 238 K HN 0.746 nan 8.250 nan 0.000 0.441 239 I N -2.716 117.870 120.570 0.027 0.000 3.279 239 I HA 0.464 4.634 4.170 0.000 0.000 0.315 239 I C -1.203 175.041 176.117 0.211 0.000 1.187 239 I CA -0.873 60.485 61.300 0.097 0.000 0.953 239 I CB 2.417 40.249 38.000 -0.280 0.000 1.279 239 I HN 0.265 nan 8.210 nan 0.000 0.465 240 D N 2.378 122.975 120.400 0.329 0.000 2.472 240 D HA 0.432 5.072 4.640 0.000 0.000 0.234 240 D C -2.065 174.441 176.300 0.343 0.000 1.088 240 D CA -2.230 51.960 54.000 0.316 0.000 0.882 240 D CB 1.808 42.787 40.800 0.298 0.000 1.037 240 D HN 0.255 nan 8.370 nan 0.000 0.520 241 P HA -0.122 nan 4.420 nan 0.000 0.219 241 P C 1.348 178.801 177.300 0.254 0.000 1.146 241 P CA 1.274 64.516 63.100 0.236 0.000 0.808 241 P CB 0.109 31.893 31.700 0.139 0.000 0.779 242 T N -2.931 111.789 114.554 0.277 0.000 2.929 242 T HA -0.147 4.203 4.350 0.000 0.000 0.271 242 T C 1.570 176.458 174.700 0.312 0.000 1.085 242 T CA 0.994 63.319 62.100 0.375 0.000 1.125 242 T CB -0.913 68.097 68.868 0.237 0.000 0.874 242 T HN 0.240 nan 8.240 nan 0.000 0.494 243 E N 0.541 120.853 120.200 0.187 0.000 2.265 243 E HA -0.034 4.316 4.350 0.000 0.000 0.196 243 E C 1.638 178.138 176.600 -0.167 0.000 0.996 243 E CA 0.451 56.867 56.400 0.027 0.000 0.832 243 E CB -0.236 29.480 29.700 0.027 0.000 0.756 243 E HN 0.305 nan 8.360 nan 0.000 0.491 244 L N -0.419 120.735 121.223 -0.116 0.000 2.362 244 L HA -0.100 4.240 4.340 0.000 0.000 0.219 244 L C 1.473 178.205 176.870 -0.230 0.000 1.134 244 L CA 1.372 56.071 54.840 -0.234 0.000 0.807 244 L CB -0.467 41.491 42.059 -0.168 0.000 0.927 244 L HN 0.119 nan 8.230 nan 0.000 0.447 245 F N -0.639 119.291 119.950 -0.034 0.000 2.558 245 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 245 F C 1.837 177.623 175.800 -0.023 0.000 1.119 245 F CA 0.778 58.776 58.000 -0.004 0.000 1.451 245 F CB -0.065 38.939 39.000 0.007 0.000 1.091 245 F HN 0.162 nan 8.300 nan 0.000 0.563 246 D N -0.023 120.424 120.400 0.079 0.000 2.433 246 D HA 0.148 4.788 4.640 0.000 0.000 0.211 246 D C 1.059 177.339 176.300 -0.032 0.000 1.114 246 D CA 0.189 54.208 54.000 0.033 0.000 0.837 246 D CB 0.337 41.162 40.800 0.042 0.000 0.984 246 D HN 0.260 nan 8.370 nan 0.000 0.505 247 I N 0.000 120.497 120.570 -0.122 0.000 2.984 247 I HA 0.000 4.170 4.170 0.000 0.000 0.288 247 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 247 I CB 0.000 37.879 38.000 -0.201 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494