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 1onr_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 D N 0.129 120.529 120.400 0.001 0.000 2.332 3 D HA 0.417 5.056 4.640 -0.001 0.000 0.252 3 D C 0.640 176.939 176.300 -0.001 0.000 1.050 3 D CA -0.690 53.312 54.000 0.003 0.000 0.970 3 D CB 1.944 42.751 40.800 0.011 0.000 1.141 3 D HN 0.400 nan 8.370 nan 0.000 0.485 4 K N 0.183 120.581 120.400 -0.003 0.000 2.044 4 K HA -0.096 4.224 4.320 -0.001 0.000 0.210 4 K C 1.923 178.513 176.600 -0.017 0.000 1.049 4 K CA 0.863 57.145 56.287 -0.009 0.000 0.927 4 K CB -0.541 31.948 32.500 -0.019 0.000 0.713 4 K HN 0.435 nan 8.250 nan 0.000 0.443 5 L N 0.421 121.632 121.223 -0.020 0.000 1.989 5 L HA -0.286 4.054 4.340 -0.001 0.000 0.211 5 L C 1.858 178.716 176.870 -0.020 0.000 1.071 5 L CA 1.936 56.760 54.840 -0.026 0.000 0.749 5 L CB -0.581 41.474 42.059 -0.007 0.000 0.890 5 L HN 0.338 nan 8.230 nan 0.000 0.431 6 T N -1.468 113.079 114.554 -0.012 0.000 2.746 6 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 6 T C 2.048 176.714 174.700 -0.056 0.000 1.039 6 T CA 1.682 63.767 62.100 -0.025 0.000 1.142 6 T CB -0.198 68.659 68.868 -0.017 0.000 0.866 6 T HN 0.338 nan 8.240 nan 0.000 0.444 7 S N 0.696 116.367 115.700 -0.048 0.000 2.368 7 S HA -0.071 4.398 4.470 -0.001 0.000 0.225 7 S C 1.985 176.521 174.600 -0.106 0.000 1.030 7 S CA 0.793 58.949 58.200 -0.073 0.000 0.999 7 S CB -0.482 62.715 63.200 -0.006 0.000 0.844 7 S HN 0.316 nan 8.310 nan 0.000 0.459 8 L N 2.331 123.537 121.223 -0.029 0.000 2.042 8 L HA -0.019 4.321 4.340 -0.001 0.000 0.210 8 L C 2.313 179.160 176.870 -0.038 0.000 1.076 8 L CA 1.782 56.632 54.840 0.016 0.000 0.749 8 L CB -0.637 41.417 42.059 -0.007 0.000 0.893 8 L HN 0.255 nan 8.230 nan 0.000 0.432 9 R N -0.889 119.567 120.500 -0.074 0.000 2.200 9 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 9 R C 2.102 178.323 176.300 -0.132 0.000 1.127 9 R CA 1.330 57.387 56.100 -0.072 0.000 0.989 9 R CB -0.395 29.873 30.300 -0.053 0.000 0.869 9 R HN 0.622 nan 8.270 nan 0.000 0.459 10 Q N -0.545 119.079 119.800 -0.293 0.000 2.124 10 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 10 Q C 0.946 176.725 176.000 -0.369 0.000 0.977 10 Q CA 1.603 57.139 55.803 -0.444 0.000 0.850 10 Q CB 0.054 28.285 28.738 -0.844 0.000 0.901 10 Q HN 0.512 nan 8.270 nan 0.000 0.429 11 Y N -1.302 118.996 120.300 -0.004 0.000 2.535 11 Y HA 0.266 4.816 4.550 -0.001 0.000 0.266 11 Y C 0.568 176.470 175.900 0.003 0.000 1.088 11 Y CA 0.013 58.113 58.100 -0.001 0.000 1.285 11 Y CB 0.766 39.218 38.460 -0.014 0.000 1.166 11 Y HN -0.217 nan 8.280 nan 0.000 0.525 12 T N 0.295 114.928 114.554 0.132 0.000 2.886 12 T HA 0.318 4.667 4.350 -0.001 0.000 0.292 12 T C -0.346 174.379 174.700 0.043 0.000 1.012 12 T CA -0.751 61.398 62.100 0.081 0.000 0.982 12 T CB 1.822 70.726 68.868 0.060 0.000 1.018 12 T HN -0.178 nan 8.240 nan 0.000 0.451 13 T N 2.797 117.380 114.554 0.048 0.000 2.799 13 T HA 0.296 4.645 4.350 -0.001 0.000 0.296 13 T C 0.415 175.133 174.700 0.029 0.000 0.947 13 T CA -0.300 61.823 62.100 0.039 0.000 1.141 13 T CB 0.267 69.167 68.868 0.053 0.000 0.891 13 T HN 0.322 nan 8.240 nan 0.000 0.533 14 V N 5.151 125.075 119.914 0.016 0.000 2.498 14 V HA 0.337 4.456 4.120 -0.001 0.000 0.279 14 V C 0.236 176.341 176.094 0.019 0.000 1.048 14 V CA -0.414 61.888 62.300 0.004 0.000 0.967 14 V CB 1.306 33.123 31.823 -0.009 0.000 0.988 14 V HN 0.642 nan 8.190 nan 0.000 0.473 15 V N 3.767 123.691 119.914 0.017 0.000 2.656 15 V HA 0.748 4.867 4.120 -0.001 0.000 0.307 15 V C 0.231 176.338 176.094 0.023 0.000 1.051 15 V CA -0.747 61.571 62.300 0.031 0.000 0.893 15 V CB 1.983 33.833 31.823 0.044 0.000 0.999 15 V HN 0.967 nan 8.190 nan 0.000 0.426 16 A N 2.127 124.968 122.820 0.035 0.000 2.289 16 A HA 0.600 4.920 4.320 -0.001 0.000 0.298 16 A C -0.362 177.246 177.584 0.040 0.000 1.208 16 A CA -0.250 51.809 52.037 0.037 0.000 0.845 16 A CB 0.414 19.459 19.000 0.074 0.000 1.125 16 A HN 0.800 nan 8.150 nan 0.000 0.517 17 D N 1.768 122.188 120.400 0.034 0.000 2.499 17 D HA 0.508 5.147 4.640 -0.001 0.000 0.225 17 D C -0.240 176.086 176.300 0.044 0.000 1.124 17 D CA 0.655 54.677 54.000 0.037 0.000 0.938 17 D CB 0.293 41.112 40.800 0.032 0.000 1.014 17 D HN 0.565 nan 8.370 nan 0.000 0.517 18 T N 0.108 114.694 114.554 0.053 0.000 2.843 18 T HA 0.469 4.818 4.350 -0.001 0.000 0.337 18 T C 0.399 175.144 174.700 0.075 0.000 1.754 18 T CA -0.265 61.872 62.100 0.062 0.000 1.052 18 T CB 0.558 69.466 68.868 0.067 0.000 1.588 18 T HN 0.070 nan 8.240 nan 0.000 0.493 19 G N 0.968 109.823 108.800 0.092 0.000 3.233 19 G HA2 0.244 4.203 3.960 -0.001 0.000 0.234 19 G HA3 0.244 4.203 3.960 -0.001 0.000 0.234 19 G C -0.041 174.992 174.900 0.222 0.000 1.137 19 G CA -0.048 45.136 45.100 0.139 0.000 0.763 19 G HN 0.662 nan 8.290 nan 0.000 0.549 20 D N 1.317 121.800 120.400 0.139 0.000 2.316 20 D HA 0.125 4.764 4.640 -0.001 0.000 0.245 20 D C 2.069 178.448 176.300 0.132 0.000 1.171 20 D CA -0.767 53.293 54.000 0.099 0.000 0.856 20 D CB 0.732 41.535 40.800 0.005 0.000 1.090 20 D HN 0.232 nan 8.370 nan 0.000 0.476 21 I N 1.640 122.330 120.570 0.200 0.000 2.567 21 I HA -0.136 4.034 4.170 -0.001 0.000 0.257 21 I C 1.767 177.929 176.117 0.075 0.000 1.184 21 I CA 0.792 62.177 61.300 0.141 0.000 1.451 21 I CB -0.295 37.805 38.000 0.166 0.000 1.089 21 I HN 0.279 nan 8.210 nan 0.000 0.441 22 A N 1.898 124.746 122.820 0.047 0.000 1.908 22 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 22 A C 2.618 180.202 177.584 -0.000 0.000 1.181 22 A CA 2.102 54.144 52.037 0.008 0.000 0.627 22 A CB -0.978 18.016 19.000 -0.010 0.000 0.818 22 A HN 0.596 nan 8.150 nan 0.000 0.445 23 A N -0.932 121.923 122.820 0.058 0.000 1.972 23 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 23 A C 2.128 179.788 177.584 0.127 0.000 1.169 23 A CA 1.968 54.089 52.037 0.141 0.000 0.635 23 A CB -0.468 18.663 19.000 0.218 0.000 0.810 23 A HN 0.449 nan 8.150 nan 0.000 0.446 24 M N -0.067 119.585 119.600 0.086 0.000 2.117 24 M HA -0.103 4.376 4.480 -0.001 0.000 0.262 24 M C 1.853 178.164 176.300 0.019 0.000 1.065 24 M CA 1.580 56.921 55.300 0.069 0.000 1.114 24 M CB -1.311 31.323 32.600 0.057 0.000 1.361 24 M HN 0.398 nan 8.290 nan 0.000 0.408 25 K N 0.241 120.632 120.400 -0.016 0.000 2.057 25 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 25 K C 2.128 178.656 176.600 -0.121 0.000 1.050 25 K CA 0.986 57.243 56.287 -0.050 0.000 0.935 25 K CB -0.238 32.237 32.500 -0.042 0.000 0.715 25 K HN 0.269 nan 8.250 nan 0.000 0.439 26 L N -0.603 120.477 121.223 -0.237 0.000 2.072 26 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 26 L C 1.570 178.099 176.870 -0.569 0.000 1.079 26 L CA 1.222 55.763 54.840 -0.499 0.000 0.752 26 L CB -0.163 41.378 42.059 -0.863 0.000 0.906 26 L HN 0.185 nan 8.230 nan 0.000 0.436 27 Y N -1.258 119.042 120.300 0.001 0.000 2.467 27 Y HA 0.181 4.730 4.550 -0.001 0.000 0.250 27 Y C 0.565 176.463 175.900 -0.003 0.000 1.155 27 Y CA -0.916 57.183 58.100 -0.003 0.000 1.249 27 Y CB -0.232 38.226 38.460 -0.003 0.000 1.146 27 Y HN 0.094 nan 8.280 nan 0.000 0.524 28 Q N 1.092 120.944 119.800 0.087 0.000 2.431 28 Q HA -0.184 4.156 4.340 -0.001 0.000 0.344 28 Q C -2.427 173.615 176.000 0.070 0.000 1.384 28 Q CA -0.120 55.718 55.803 0.058 0.000 0.984 28 Q CB -1.260 27.498 28.738 0.032 0.000 1.204 28 Q HN 0.329 nan 8.270 nan 0.000 0.392 29 P HA -0.081 nan 4.420 nan 0.000 0.274 29 P C 0.150 177.476 177.300 0.043 0.000 1.246 29 P CA -0.066 63.072 63.100 0.063 0.000 0.795 29 P CB 0.928 32.669 31.700 0.069 0.000 1.006 30 Q N 0.203 120.024 119.800 0.036 0.000 2.062 30 Q HA -0.045 4.294 4.340 -0.001 0.000 0.196 30 Q C -0.063 175.953 176.000 0.027 0.000 0.967 30 Q CA 1.206 57.027 55.803 0.030 0.000 0.832 30 Q CB 0.232 28.990 28.738 0.034 0.000 0.899 30 Q HN 0.469 nan 8.270 nan 0.000 0.442 31 D N -1.318 119.100 120.400 0.032 0.000 2.497 31 D HA 0.636 5.276 4.640 -0.001 0.000 0.243 31 D C -1.383 174.934 176.300 0.029 0.000 1.039 31 D CA -0.362 53.652 54.000 0.024 0.000 1.052 31 D CB 1.810 42.630 40.800 0.033 0.000 1.344 31 D HN 0.243 nan 8.370 nan 0.000 0.553 32 A N -0.067 122.766 122.820 0.021 0.000 2.515 32 A HA 0.711 5.030 4.320 -0.001 0.000 0.298 32 A C -0.665 176.933 177.584 0.023 0.000 1.059 32 A CA -0.637 51.417 52.037 0.030 0.000 0.698 32 A CB 1.591 20.611 19.000 0.034 0.000 1.289 32 A HN 0.494 nan 8.150 nan 0.000 0.404 33 T N -0.782 113.790 114.554 0.031 0.000 2.893 33 T HA 0.847 5.197 4.350 -0.001 0.000 0.291 33 T C -0.085 174.632 174.700 0.028 0.000 1.028 33 T CA -0.030 62.086 62.100 0.027 0.000 0.995 33 T CB 1.542 70.431 68.868 0.035 0.000 1.051 33 T HN 1.569 nan 8.240 nan 0.000 0.470 34 T N -0.397 114.166 114.554 0.015 0.000 2.864 34 T HA 0.855 5.204 4.350 -0.001 0.000 0.289 34 T C -0.972 173.702 174.700 -0.042 0.000 1.082 34 T CA -0.905 61.196 62.100 0.002 0.000 1.009 34 T CB 1.732 70.603 68.868 0.005 0.000 1.234 34 T HN 1.065 nan 8.240 nan 0.000 0.526 35 N N -1.546 117.090 118.700 -0.107 0.000 2.927 35 N HA 0.487 5.226 4.740 -0.001 0.000 0.248 35 N C -2.850 172.452 175.510 -0.345 0.000 1.443 35 N CA -1.821 51.047 53.050 -0.303 0.000 0.870 35 N CB 0.636 38.891 38.487 -0.388 0.000 1.444 35 N HN 0.248 nan 8.380 nan 0.000 0.519 36 P HA -0.142 nan 4.420 nan 0.000 0.216 36 P C 0.728 177.938 177.300 -0.150 0.000 1.153 36 P CA 1.895 64.805 63.100 -0.316 0.000 0.858 36 P CB 0.128 31.616 31.700 -0.352 0.000 0.789 37 S N -0.709 114.918 115.700 -0.122 0.000 2.355 37 S HA -0.089 4.381 4.470 -0.001 0.000 0.222 37 S C 1.880 176.501 174.600 0.034 0.000 1.031 37 S CA 1.073 59.306 58.200 0.055 0.000 0.993 37 S CB -1.168 62.152 63.200 0.200 0.000 0.859 37 S HN 0.124 nan 8.310 nan 0.000 0.453 38 L N 1.066 122.296 121.223 0.011 0.000 2.083 38 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 38 L C 2.152 179.042 176.870 0.033 0.000 1.083 38 L CA 0.745 55.602 54.840 0.030 0.000 0.752 38 L CB -0.577 41.499 42.059 0.028 0.000 0.899 38 L HN 0.293 nan 8.230 nan 0.000 0.433 39 I N -0.406 120.167 120.570 0.005 0.000 2.315 39 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 39 I C 2.463 178.603 176.117 0.038 0.000 1.117 39 I CA 1.243 62.556 61.300 0.021 0.000 1.404 39 I CB -0.859 37.131 38.000 -0.018 0.000 1.071 39 I HN 0.251 nan 8.210 nan 0.000 0.419 40 L N 1.537 122.775 121.223 0.026 0.000 2.017 40 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 40 L C 2.113 179.010 176.870 0.045 0.000 1.073 40 L CA 1.877 56.739 54.840 0.036 0.000 0.745 40 L CB -0.914 41.168 42.059 0.038 0.000 0.894 40 L HN 0.175 nan 8.230 nan 0.000 0.432 41 N N 0.439 119.166 118.700 0.044 0.000 2.084 41 N HA -0.143 4.597 4.740 -0.001 0.000 0.190 41 N C 1.882 177.411 175.510 0.032 0.000 1.030 41 N CA 1.727 54.799 53.050 0.036 0.000 0.849 41 N CB -0.743 37.765 38.487 0.036 0.000 1.012 41 N HN 0.515 nan 8.380 nan 0.000 0.423 42 A N 0.916 123.774 122.820 0.064 0.000 1.940 42 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 42 A C 2.259 179.943 177.584 0.166 0.000 1.176 42 A CA 1.978 54.082 52.037 0.111 0.000 0.631 42 A CB -0.876 18.288 19.000 0.273 0.000 0.814 42 A HN 0.334 nan 8.150 nan 0.000 0.446 43 A N -1.117 121.788 122.820 0.142 0.000 2.125 43 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 43 A C 1.922 179.553 177.584 0.080 0.000 1.156 43 A CA 1.446 53.561 52.037 0.130 0.000 0.671 43 A CB -0.282 18.766 19.000 0.079 0.000 0.794 43 A HN 0.536 nan 8.150 nan 0.000 0.459 44 Q N -0.341 119.481 119.800 0.037 0.000 2.389 44 Q HA 0.179 4.518 4.340 -0.001 0.000 0.204 44 Q C 0.359 176.345 176.000 -0.023 0.000 0.944 44 Q CA 0.241 56.050 55.803 0.010 0.000 0.908 44 Q CB -0.252 28.488 28.738 0.004 0.000 1.002 44 Q HN 0.691 nan 8.270 nan 0.000 0.493 45 I N 4.867 125.390 120.570 -0.079 0.000 2.581 45 I HA -0.055 4.114 4.170 -0.001 0.000 0.285 45 I C -1.038 175.027 176.117 -0.086 0.000 1.129 45 I CA -1.120 60.074 61.300 -0.177 0.000 1.397 45 I CB 0.579 38.271 38.000 -0.514 0.000 1.399 45 I HN -0.050 nan 8.210 nan 0.000 0.537 46 P HA -0.271 nan 4.420 nan 0.000 0.217 46 P C 1.139 178.460 177.300 0.034 0.000 1.158 46 P CA 1.750 64.848 63.100 -0.002 0.000 0.887 46 P CB 0.008 31.702 31.700 -0.011 0.000 0.792 47 E N -1.488 118.726 120.200 0.023 0.000 2.265 47 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 47 E C 1.459 178.217 176.600 0.264 0.000 0.996 47 E CA 0.865 57.328 56.400 0.104 0.000 0.832 47 E CB -0.936 28.817 29.700 0.088 0.000 0.756 47 E HN 0.207 nan 8.360 nan 0.000 0.491 48 Y N 0.767 121.068 120.300 0.001 0.000 2.583 48 Y HA 0.147 4.697 4.550 -0.001 0.000 0.293 48 Y C 2.129 178.028 175.900 -0.001 0.000 1.157 48 Y CA 0.036 58.135 58.100 -0.001 0.000 1.315 48 Y CB -0.340 38.119 38.460 -0.001 0.000 1.021 48 Y HN 0.053 nan 8.280 nan 0.000 0.536 49 R N 1.416 122.008 120.500 0.153 0.000 2.096 49 R HA -0.195 4.145 4.340 -0.001 0.000 0.240 49 R C 1.888 178.220 176.300 0.054 0.000 1.139 49 R CA 1.846 57.996 56.100 0.083 0.000 0.952 49 R CB -0.293 30.043 30.300 0.060 0.000 0.854 49 R HN 0.211 nan 8.270 nan 0.000 0.436 50 K N -0.063 120.366 120.400 0.049 0.000 2.103 50 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 50 K C 2.068 178.665 176.600 -0.004 0.000 1.048 50 K CA 1.745 58.044 56.287 0.021 0.000 0.930 50 K CB -0.265 32.246 32.500 0.018 0.000 0.716 50 K HN 0.226 nan 8.250 nan 0.000 0.444 51 L N 0.666 121.872 121.223 -0.028 0.000 2.046 51 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 51 L C 2.357 179.197 176.870 -0.050 0.000 1.077 51 L CA 1.148 55.937 54.840 -0.085 0.000 0.747 51 L CB -0.505 41.437 42.059 -0.195 0.000 0.896 51 L HN 0.182 nan 8.230 nan 0.000 0.432 52 I N -0.175 120.389 120.570 -0.009 0.000 2.163 52 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 52 I C 2.183 178.311 176.117 0.017 0.000 1.081 52 I CA 1.201 62.506 61.300 0.008 0.000 1.353 52 I CB -0.464 37.555 38.000 0.031 0.000 1.054 52 I HN 0.240 nan 8.210 nan 0.000 0.407 53 D N 1.029 121.442 120.400 0.022 0.000 2.123 53 D HA -0.197 4.443 4.640 -0.001 0.000 0.196 53 D C 1.778 178.099 176.300 0.036 0.000 0.992 53 D CA 1.329 55.346 54.000 0.028 0.000 0.833 53 D CB -0.429 40.386 40.800 0.025 0.000 0.954 53 D HN 0.329 nan 8.370 nan 0.000 0.455 54 D N 0.413 120.827 120.400 0.023 0.000 2.117 54 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 54 D C 2.029 178.371 176.300 0.070 0.000 0.987 54 D CA 1.123 55.144 54.000 0.034 0.000 0.829 54 D CB -0.120 40.673 40.800 -0.011 0.000 0.961 54 D HN 0.133 nan 8.370 nan 0.000 0.460 55 A N 0.860 123.700 122.820 0.034 0.000 1.858 55 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 55 A C 2.602 180.280 177.584 0.157 0.000 1.190 55 A CA 1.437 53.512 52.037 0.063 0.000 0.617 55 A CB -0.907 18.094 19.000 0.001 0.000 0.827 55 A HN 0.126 nan 8.150 nan 0.000 0.443 56 V N 0.036 120.008 119.914 0.097 0.000 2.255 56 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 56 V C 3.091 179.238 176.094 0.089 0.000 1.051 56 V CA 2.192 64.542 62.300 0.084 0.000 1.018 56 V CB -1.424 30.429 31.823 0.050 0.000 0.641 56 V HN 0.645 nan 8.190 nan 0.000 0.445 57 A N -0.975 121.898 122.820 0.089 0.000 1.883 57 A HA -0.317 4.002 4.320 -0.001 0.000 0.217 57 A C 1.980 179.619 177.584 0.090 0.000 1.186 57 A CA 2.277 54.357 52.037 0.072 0.000 0.624 57 A CB -1.057 17.985 19.000 0.070 0.000 0.822 57 A HN 0.756 nan 8.150 nan 0.000 0.444 58 W N 0.554 121.838 121.300 -0.026 0.000 2.358 58 W HA -0.112 4.548 4.660 -0.001 0.000 0.303 58 W C 2.454 178.956 176.519 -0.028 0.000 1.208 58 W CA 2.237 59.565 57.345 -0.030 0.000 1.274 58 W CB -0.200 29.236 29.460 -0.040 0.000 1.138 58 W HN 0.382 nan 8.180 nan 0.000 0.515 59 A N 0.689 123.586 122.820 0.129 0.000 1.865 59 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 59 A C 1.944 179.415 177.584 -0.188 0.000 1.191 59 A CA 2.202 54.208 52.037 -0.051 0.000 0.623 59 A CB -0.905 18.155 19.000 0.101 0.000 0.826 59 A HN 0.364 nan 8.150 nan 0.000 0.444 60 K N -0.665 119.674 120.400 -0.102 0.000 2.211 60 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 60 K C 2.010 178.516 176.600 -0.156 0.000 1.047 60 K CA 1.283 57.509 56.287 -0.102 0.000 0.935 60 K CB -0.065 32.404 32.500 -0.052 0.000 0.728 60 K HN 0.435 nan 8.250 nan 0.000 0.452 61 Q N -0.003 119.659 119.800 -0.230 0.000 2.432 61 Q HA -0.040 4.299 4.340 -0.001 0.000 0.205 61 Q C 1.634 177.428 176.000 -0.343 0.000 0.945 61 Q CA 0.836 56.486 55.803 -0.255 0.000 0.924 61 Q CB 0.481 29.065 28.738 -0.257 0.000 1.016 61 Q HN 0.331 nan 8.270 nan 0.000 0.503 62 Q N -0.202 119.317 119.800 -0.468 0.000 2.339 62 Q HA 0.081 4.421 4.340 -0.001 0.000 0.205 62 Q C 0.932 176.782 176.000 -0.251 0.000 0.925 62 Q CA 0.393 55.921 55.803 -0.458 0.000 0.898 62 Q CB 0.761 29.068 28.738 -0.717 0.000 1.013 62 Q HN 0.262 nan 8.270 nan 0.000 0.504 63 S N -0.942 114.640 115.700 -0.196 0.000 2.595 63 S HA 0.372 4.842 4.470 -0.001 0.000 0.270 63 S C -0.552 173.993 174.600 -0.092 0.000 1.145 63 S CA -0.817 57.311 58.200 -0.120 0.000 0.825 63 S CB 0.601 63.744 63.200 -0.095 0.000 1.107 63 S HN 0.000 nan 8.310 nan 0.000 0.461 64 N N 0.907 119.568 118.700 -0.065 0.000 2.214 64 N HA 0.183 4.923 4.740 -0.001 0.000 0.214 64 N C -1.045 174.444 175.510 -0.035 0.000 1.132 64 N CA 0.002 53.023 53.050 -0.048 0.000 0.856 64 N CB 0.247 38.709 38.487 -0.041 0.000 1.020 64 N HN 0.690 nan 8.380 nan 0.000 0.509 65 D N 1.097 121.475 120.400 -0.035 0.000 2.359 65 D HA 0.130 4.769 4.640 -0.001 0.000 0.230 65 D C 1.240 177.529 176.300 -0.018 0.000 1.118 65 D CA -0.324 53.662 54.000 -0.023 0.000 0.844 65 D CB 1.127 41.915 40.800 -0.021 0.000 1.059 65 D HN -0.064 nan 8.370 nan 0.000 0.493 66 R N 3.305 123.797 120.500 -0.012 0.000 2.096 66 R HA -0.247 4.092 4.340 -0.001 0.000 0.240 66 R C 1.688 177.988 176.300 0.000 0.000 1.139 66 R CA 1.816 57.913 56.100 -0.006 0.000 0.952 66 R CB -0.116 30.183 30.300 -0.002 0.000 0.854 66 R HN 0.532 nan 8.270 nan 0.000 0.436 67 A N 0.687 123.507 122.820 0.001 0.000 1.873 67 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 67 A C 2.107 179.696 177.584 0.008 0.000 1.193 67 A CA 1.797 53.838 52.037 0.006 0.000 0.629 67 A CB -0.766 18.237 19.000 0.005 0.000 0.826 67 A HN 0.592 nan 8.150 nan 0.000 0.447 68 Q N -0.838 118.963 119.800 0.002 0.000 2.084 68 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 68 Q C 2.277 178.282 176.000 0.009 0.000 0.978 68 Q CA 1.721 57.526 55.803 0.003 0.000 0.844 68 Q CB -0.165 28.566 28.738 -0.011 0.000 0.898 68 Q HN 0.809 nan 8.270 nan 0.000 0.426 69 Q N 0.103 119.903 119.800 -0.001 0.000 2.061 69 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 69 Q C 2.153 178.173 176.000 0.032 0.000 0.984 69 Q CA 1.634 57.441 55.803 0.006 0.000 0.846 69 Q CB -0.153 28.581 28.738 -0.007 0.000 0.902 69 Q HN 0.483 nan 8.270 nan 0.000 0.421 70 I N 0.030 120.616 120.570 0.026 0.000 2.208 70 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 70 I C 2.231 178.371 176.117 0.038 0.000 1.097 70 I CA 0.932 62.250 61.300 0.030 0.000 1.363 70 I CB -0.304 37.710 38.000 0.023 0.000 1.051 70 I HN 0.064 nan 8.210 nan 0.000 0.413 71 V N 0.646 120.583 119.914 0.038 0.000 2.307 71 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 71 V C 2.085 178.218 176.094 0.065 0.000 1.045 71 V CA 1.947 64.272 62.300 0.041 0.000 1.024 71 V CB -0.623 31.221 31.823 0.035 0.000 0.651 71 V HN 0.376 nan 8.190 nan 0.000 0.449 72 D N 0.370 120.829 120.400 0.099 0.000 2.117 72 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 72 D C 2.224 178.654 176.300 0.217 0.000 0.987 72 D CA 1.664 55.788 54.000 0.206 0.000 0.829 72 D CB -0.326 40.610 40.800 0.228 0.000 0.961 72 D HN 0.423 nan 8.370 nan 0.000 0.460 73 A N 0.174 123.085 122.820 0.151 0.000 1.877 73 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 73 A C 2.386 179.998 177.584 0.046 0.000 1.186 73 A CA 2.109 54.216 52.037 0.117 0.000 0.620 73 A CB -0.947 18.103 19.000 0.083 0.000 0.822 73 A HN 0.204 nan 8.150 nan 0.000 0.443 74 T N 0.226 114.800 114.554 0.033 0.000 2.746 74 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 74 T C 1.492 176.176 174.700 -0.027 0.000 1.039 74 T CA 1.626 63.728 62.100 0.004 0.000 1.142 74 T CB -0.398 68.476 68.868 0.010 0.000 0.866 74 T HN 0.472 nan 8.240 nan 0.000 0.444 75 D N 0.671 121.056 120.400 -0.025 0.000 2.117 75 D HA -0.026 4.613 4.640 -0.001 0.000 0.198 75 D C 2.190 178.391 176.300 -0.165 0.000 0.982 75 D CA 0.947 54.902 54.000 -0.076 0.000 0.828 75 D CB -0.243 40.527 40.800 -0.051 0.000 0.967 75 D HN 0.177 nan 8.370 nan 0.000 0.464 76 K N 0.714 121.009 120.400 -0.175 0.000 2.097 76 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 76 K C 1.938 178.386 176.600 -0.254 0.000 1.049 76 K CA 0.463 56.553 56.287 -0.328 0.000 0.933 76 K CB -0.571 31.734 32.500 -0.324 0.000 0.717 76 K HN 0.030 nan 8.250 nan 0.000 0.442 77 L N 0.307 121.443 121.223 -0.144 0.000 2.017 77 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 77 L C 2.082 178.867 176.870 -0.141 0.000 1.073 77 L CA 2.283 57.051 54.840 -0.120 0.000 0.745 77 L CB -1.136 40.888 42.059 -0.058 0.000 0.894 77 L HN 0.220 nan 8.230 nan 0.000 0.432 78 A N -1.221 121.523 122.820 -0.126 0.000 1.908 78 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 78 A C 2.273 179.763 177.584 -0.158 0.000 1.181 78 A CA 2.158 54.129 52.037 -0.110 0.000 0.627 78 A CB -1.156 17.794 19.000 -0.085 0.000 0.818 78 A HN 0.329 nan 8.150 nan 0.000 0.445 79 V N 0.778 120.512 119.914 -0.300 0.000 2.358 79 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 79 V C 2.317 178.199 176.094 -0.354 0.000 1.047 79 V CA 2.117 64.090 62.300 -0.545 0.000 1.035 79 V CB -1.027 30.291 31.823 -0.842 0.000 0.658 79 V HN 0.541 nan 8.190 nan 0.000 0.452 80 N N 0.320 118.840 118.700 -0.300 0.000 2.069 80 N HA -0.118 4.622 4.740 -0.001 0.000 0.191 80 N C 1.738 177.123 175.510 -0.208 0.000 1.031 80 N CA 1.606 54.511 53.050 -0.242 0.000 0.852 80 N CB -0.389 37.960 38.487 -0.230 0.000 1.018 80 N HN 0.426 nan 8.380 nan 0.000 0.423 81 I N 0.264 120.708 120.570 -0.210 0.000 2.286 81 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 81 I C 2.292 178.354 176.117 -0.091 0.000 1.115 81 I CA 1.221 62.389 61.300 -0.221 0.000 1.392 81 I CB -0.600 37.306 38.000 -0.157 0.000 1.065 81 I HN 0.171 nan 8.210 nan 0.000 0.418 82 G N 0.870 109.666 108.800 -0.008 0.000 2.422 82 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 82 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 82 G C 1.550 176.511 174.900 0.102 0.000 1.146 82 G CA 0.312 45.482 45.100 0.116 0.000 0.769 82 G HN 0.131 nan 8.290 nan 0.000 0.547 83 L N 0.829 122.090 121.223 0.063 0.000 2.012 83 L HA -0.033 4.306 4.340 -0.001 0.000 0.210 83 L C 2.787 179.648 176.870 -0.016 0.000 1.073 83 L CA 1.418 56.274 54.840 0.027 0.000 0.748 83 L CB -0.732 41.300 42.059 -0.046 0.000 0.891 83 L HN 0.155 nan 8.230 nan 0.000 0.431 84 E N -0.456 119.708 120.200 -0.059 0.000 2.077 84 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 84 E C 2.381 178.973 176.600 -0.014 0.000 0.989 84 E CA 1.233 57.599 56.400 -0.056 0.000 0.800 84 E CB -0.273 29.354 29.700 -0.121 0.000 0.746 84 E HN 0.487 nan 8.360 nan 0.000 0.452 85 I N 0.752 121.321 120.570 -0.003 0.000 2.315 85 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 85 I C 2.361 178.484 176.117 0.009 0.000 1.117 85 I CA 0.698 62.009 61.300 0.019 0.000 1.404 85 I CB -0.249 37.768 38.000 0.029 0.000 1.071 85 I HN 0.032 nan 8.210 nan 0.000 0.419 86 L N 0.549 121.773 121.223 0.001 0.000 2.265 86 L HA -0.197 4.142 4.340 -0.001 0.000 0.215 86 L C 2.304 179.169 176.870 -0.008 0.000 1.117 86 L CA 1.270 56.104 54.840 -0.011 0.000 0.782 86 L CB -0.503 41.545 42.059 -0.018 0.000 0.914 86 L HN 0.223 nan 8.230 nan 0.000 0.441 87 K N -0.028 120.370 120.400 -0.003 0.000 2.288 87 K HA -0.038 4.282 4.320 -0.001 0.000 0.201 87 K C 1.615 178.216 176.600 0.001 0.000 1.048 87 K CA 0.844 57.129 56.287 -0.003 0.000 0.956 87 K CB 0.131 32.629 32.500 -0.004 0.000 0.746 87 K HN 0.337 nan 8.250 nan 0.000 0.461 88 L N 0.262 121.488 121.223 0.006 0.000 2.731 88 L HA 0.157 4.496 4.340 -0.001 0.000 0.240 88 L C 0.173 177.050 176.870 0.011 0.000 1.120 88 L CA -0.413 54.433 54.840 0.010 0.000 0.913 88 L CB 0.813 42.883 42.059 0.019 0.000 1.213 88 L HN -0.107 nan 8.230 nan 0.000 0.515 89 V N -3.811 116.108 119.914 0.008 0.000 2.680 89 V HA 0.492 4.611 4.120 -0.001 0.000 0.309 89 V C -2.039 174.054 176.094 -0.001 0.000 1.052 89 V CA -1.387 60.918 62.300 0.008 0.000 0.908 89 V CB 1.808 33.638 31.823 0.011 0.000 1.001 89 V HN -0.144 nan 8.190 nan 0.000 0.431 90 P HA 0.187 nan 4.420 nan 0.000 0.231 90 P C 0.795 178.090 177.300 -0.008 0.000 1.168 90 P CA 1.070 64.168 63.100 -0.003 0.000 0.779 90 P CB 0.496 32.198 31.700 0.004 0.000 0.844 91 G N 0.346 109.142 108.800 -0.006 0.000 3.022 91 G HA2 0.342 4.301 3.960 -0.001 0.000 0.157 91 G HA3 0.342 4.301 3.960 -0.001 0.000 0.157 91 G C -0.081 174.794 174.900 -0.042 0.000 1.468 91 G CA -0.509 44.584 45.100 -0.012 0.000 1.058 91 G HN 0.020 nan 8.290 nan 0.000 0.581 92 R N -1.213 119.259 120.500 -0.047 0.000 2.758 92 R HA 0.598 4.938 4.340 -0.001 0.000 0.265 92 R C -1.279 174.973 176.300 -0.079 0.000 1.016 92 R CA -0.652 55.392 56.100 -0.094 0.000 1.040 92 R CB 1.967 32.195 30.300 -0.120 0.000 1.152 92 R HN 0.351 nan 8.270 nan 0.000 0.503 93 I N -0.217 120.276 120.570 -0.127 0.000 2.474 93 I HA 0.263 4.433 4.170 -0.001 0.000 0.294 93 I C -0.925 175.129 176.117 -0.105 0.000 1.005 93 I CA -0.019 61.225 61.300 -0.094 0.000 1.113 93 I CB 2.213 40.153 38.000 -0.100 0.000 1.289 93 I HN 0.401 nan 8.210 nan 0.000 0.436 94 S N 4.714 120.388 115.700 -0.044 0.000 2.429 94 S HA 0.612 5.082 4.470 -0.001 0.000 0.302 94 S C -0.483 174.113 174.600 -0.006 0.000 1.115 94 S CA -0.417 57.764 58.200 -0.030 0.000 1.095 94 S CB 0.783 63.985 63.200 0.002 0.000 0.987 94 S HN 0.695 nan 8.310 nan 0.000 0.474 95 T N 2.943 117.500 114.554 0.005 0.000 2.812 95 T HA 0.321 4.670 4.350 -0.001 0.000 0.282 95 T C -0.374 174.330 174.700 0.007 0.000 0.990 95 T CA -0.600 61.522 62.100 0.037 0.000 0.960 95 T CB 1.389 70.349 68.868 0.152 0.000 0.948 95 T HN 0.606 nan 8.240 nan 0.000 0.438 96 E N 2.530 122.711 120.200 -0.032 0.000 2.283 96 E HA 0.444 4.793 4.350 -0.001 0.000 0.278 96 E C 0.267 176.841 176.600 -0.042 0.000 1.027 96 E CA -0.823 55.547 56.400 -0.050 0.000 0.843 96 E CB 0.812 30.439 29.700 -0.123 0.000 1.062 96 E HN 0.528 nan 8.360 nan 0.000 0.401 97 V N 1.647 121.547 119.914 -0.024 0.000 2.881 97 V HA 0.147 4.266 4.120 -0.001 0.000 0.303 97 V C 0.418 176.502 176.094 -0.016 0.000 1.070 97 V CA -0.941 61.349 62.300 -0.017 0.000 1.074 97 V CB 1.269 33.085 31.823 -0.012 0.000 1.012 97 V HN 0.735 nan 8.190 nan 0.000 0.482 98 D N 2.483 122.878 120.400 -0.009 0.000 2.570 98 D HA 0.041 4.681 4.640 -0.001 0.000 0.243 98 D C 1.145 177.455 176.300 0.018 0.000 1.171 98 D CA 0.958 54.961 54.000 0.005 0.000 0.879 98 D CB 1.335 42.142 40.800 0.011 0.000 1.143 98 D HN 0.933 nan 8.370 nan 0.000 0.511 99 A N 5.332 128.180 122.820 0.047 0.000 2.125 99 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 99 A C 2.062 179.669 177.584 0.039 0.000 1.156 99 A CA 0.866 52.946 52.037 0.072 0.000 0.671 99 A CB -0.118 18.996 19.000 0.189 0.000 0.794 99 A HN 0.679 nan 8.150 nan 0.000 0.459 100 R N -0.544 119.986 120.500 0.050 0.000 2.285 100 R HA 0.059 4.398 4.340 -0.001 0.000 0.213 100 R C 0.765 177.094 176.300 0.049 0.000 1.068 100 R CA 0.741 56.877 56.100 0.059 0.000 1.004 100 R CB -0.265 30.070 30.300 0.059 0.000 0.873 100 R HN 0.519 nan 8.270 nan 0.000 0.467 101 L N -0.355 120.879 121.223 0.018 0.000 2.667 101 L HA 0.157 4.497 4.340 -0.001 0.000 0.232 101 L C 1.404 178.251 176.870 -0.038 0.000 1.138 101 L CA -0.058 54.788 54.840 0.011 0.000 0.921 101 L CB 0.331 42.394 42.059 0.007 0.000 1.180 101 L HN 0.020 nan 8.230 nan 0.000 0.487 102 S N -0.075 115.550 115.700 -0.125 0.000 2.420 102 S HA -0.171 4.299 4.470 -0.001 0.000 0.237 102 S C 1.037 175.389 174.600 -0.413 0.000 1.023 102 S CA 1.537 59.547 58.200 -0.316 0.000 0.991 102 S CB -0.271 62.633 63.200 -0.492 0.000 0.792 102 S HN 0.476 nan 8.310 nan 0.000 0.488 103 Y N 0.504 120.825 120.300 0.036 0.000 2.658 103 Y HA 0.414 4.964 4.550 -0.001 0.000 0.276 103 Y C 0.145 176.068 175.900 0.037 0.000 1.167 103 Y CA -0.977 57.149 58.100 0.043 0.000 1.230 103 Y CB 0.363 38.852 38.460 0.048 0.000 1.144 103 Y HN 0.029 nan 8.280 nan 0.000 0.529 104 D N -0.530 119.933 120.400 0.105 0.000 2.420 104 D HA 0.170 4.810 4.640 -0.001 0.000 0.255 104 D C 0.749 177.066 176.300 0.029 0.000 1.185 104 D CA 0.028 54.073 54.000 0.075 0.000 0.904 104 D CB 1.392 42.231 40.800 0.066 0.000 1.102 104 D HN 0.055 nan 8.370 nan 0.000 0.534 105 T N 2.154 116.722 114.554 0.023 0.000 2.652 105 T HA -0.152 4.198 4.350 -0.001 0.000 0.267 105 T C 1.470 176.163 174.700 -0.012 0.000 1.039 105 T CA 1.063 63.156 62.100 -0.013 0.000 1.153 105 T CB 0.215 69.071 68.868 -0.021 0.000 0.863 105 T HN 0.381 nan 8.240 nan 0.000 0.428 106 E N 1.270 121.472 120.200 0.003 0.000 2.077 106 E HA -0.005 4.345 4.350 -0.001 0.000 0.193 106 E C 2.509 179.112 176.600 0.003 0.000 0.989 106 E CA 1.176 57.577 56.400 0.002 0.000 0.800 106 E CB -0.684 29.022 29.700 0.010 0.000 0.746 106 E HN 0.526 nan 8.360 nan 0.000 0.452 107 A N 0.809 123.636 122.820 0.010 0.000 1.969 107 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 107 A C 2.482 180.067 177.584 0.003 0.000 1.169 107 A CA 1.626 53.670 52.037 0.011 0.000 0.635 107 A CB -0.401 18.611 19.000 0.020 0.000 0.810 107 A HN 0.174 nan 8.150 nan 0.000 0.445 108 S N -0.219 115.477 115.700 -0.006 0.000 2.368 108 S HA -0.063 4.406 4.470 -0.001 0.000 0.224 108 S C 1.797 176.385 174.600 -0.019 0.000 1.029 108 S CA 1.300 59.489 58.200 -0.017 0.000 0.988 108 S CB -0.421 62.759 63.200 -0.034 0.000 0.838 108 S HN 0.553 nan 8.310 nan 0.000 0.462 109 I N 1.629 122.187 120.570 -0.020 0.000 2.226 109 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 109 I C 2.708 178.819 176.117 -0.010 0.000 1.100 109 I CA 1.092 62.380 61.300 -0.020 0.000 1.374 109 I CB -0.518 37.469 38.000 -0.022 0.000 1.057 109 I HN 0.263 nan 8.210 nan 0.000 0.413 110 A N 0.722 123.540 122.820 -0.004 0.000 1.883 110 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 110 A C 2.276 179.862 177.584 0.004 0.000 1.186 110 A CA 2.080 54.119 52.037 0.002 0.000 0.624 110 A CB -0.492 18.511 19.000 0.006 0.000 0.822 110 A HN 0.224 nan 8.150 nan 0.000 0.444 111 K N 0.119 120.520 120.400 0.003 0.000 2.057 111 K HA 0.002 4.322 4.320 -0.001 0.000 0.207 111 K C 2.044 178.645 176.600 0.003 0.000 1.049 111 K CA 1.662 57.952 56.287 0.004 0.000 0.931 111 K CB -0.691 31.810 32.500 0.002 0.000 0.714 111 K HN 0.343 nan 8.250 nan 0.000 0.440 112 A N 0.928 123.748 122.820 -0.002 0.000 1.883 112 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 112 A C 2.005 179.593 177.584 0.007 0.000 1.186 112 A CA 2.065 54.102 52.037 -0.000 0.000 0.624 112 A CB -0.509 18.484 19.000 -0.011 0.000 0.822 112 A HN 0.374 nan 8.150 nan 0.000 0.444 113 K N -1.112 119.291 120.400 0.004 0.000 2.097 113 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 113 K C 2.322 178.932 176.600 0.015 0.000 1.049 113 K CA 1.443 57.735 56.287 0.008 0.000 0.933 113 K CB -0.125 32.378 32.500 0.005 0.000 0.717 113 K HN 0.351 nan 8.250 nan 0.000 0.442 114 R N 1.664 122.172 120.500 0.014 0.000 2.073 114 R HA -0.056 4.283 4.340 -0.001 0.000 0.234 114 R C 1.949 178.251 176.300 0.004 0.000 1.134 114 R CA 1.360 57.470 56.100 0.016 0.000 0.952 114 R CB -0.691 29.620 30.300 0.018 0.000 0.850 114 R HN 0.121 nan 8.270 nan 0.000 0.433 115 L N -0.018 121.207 121.223 0.004 0.000 2.012 115 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 115 L C 2.276 179.184 176.870 0.064 0.000 1.073 115 L CA 0.983 55.821 54.840 -0.004 0.000 0.748 115 L CB -0.551 41.530 42.059 0.036 0.000 0.891 115 L HN 0.206 nan 8.230 nan 0.000 0.431 116 I N 0.372 120.997 120.570 0.092 0.000 2.208 116 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 116 I C 2.601 178.765 176.117 0.079 0.000 1.097 116 I CA 1.488 62.855 61.300 0.111 0.000 1.363 116 I CB -0.908 37.117 38.000 0.042 0.000 1.051 116 I HN 0.260 nan 8.210 nan 0.000 0.413 117 K N 1.448 121.870 120.400 0.036 0.000 2.032 117 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 117 K C 2.098 178.696 176.600 -0.005 0.000 1.048 117 K CA 1.466 57.767 56.287 0.024 0.000 0.927 117 K CB -0.528 31.989 32.500 0.028 0.000 0.712 117 K HN 0.262 nan 8.250 nan 0.000 0.441 118 L N -0.585 120.597 121.223 -0.069 0.000 2.046 118 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 118 L C 2.222 178.955 176.870 -0.229 0.000 1.077 118 L CA 1.425 56.138 54.840 -0.213 0.000 0.747 118 L CB -0.569 41.272 42.059 -0.363 0.000 0.896 118 L HN 0.196 nan 8.230 nan 0.000 0.432 119 Y N 0.604 120.837 120.300 -0.111 0.000 2.145 119 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 119 Y C 2.608 178.461 175.900 -0.080 0.000 1.145 119 Y CA 1.403 59.441 58.100 -0.102 0.000 1.148 119 Y CB -0.509 37.898 38.460 -0.088 0.000 0.981 119 Y HN 0.255 nan 8.280 nan 0.000 0.507 120 N N 0.092 118.853 118.700 0.102 0.000 2.166 120 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 120 N C 1.290 176.812 175.510 0.021 0.000 1.019 120 N CA 1.506 54.585 53.050 0.048 0.000 0.856 120 N CB -0.521 37.987 38.487 0.034 0.000 0.993 120 N HN 0.322 nan 8.380 nan 0.000 0.426 121 D N 0.270 120.670 120.400 0.001 0.000 2.218 121 D HA -0.035 4.604 4.640 -0.001 0.000 0.204 121 D C 1.131 177.418 176.300 -0.022 0.000 0.976 121 D CA 0.694 54.692 54.000 -0.002 0.000 0.853 121 D CB -0.114 40.682 40.800 -0.005 0.000 0.939 121 D HN 0.273 nan 8.370 nan 0.000 0.481 122 A N -0.899 121.895 122.820 -0.044 0.000 2.307 122 A HA 0.491 4.810 4.320 -0.001 0.000 0.218 122 A C 1.696 179.276 177.584 -0.007 0.000 1.228 122 A CA 0.809 52.819 52.037 -0.046 0.000 0.857 122 A CB -0.061 18.889 19.000 -0.083 0.000 0.897 122 A HN 0.203 nan 8.150 nan 0.000 0.495 123 G N -0.801 108.003 108.800 0.006 0.000 2.176 123 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.253 123 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.253 123 G C 0.014 174.920 174.900 0.011 0.000 0.979 123 G CA 0.192 45.297 45.100 0.008 0.000 0.641 123 G HN 0.327 nan 8.290 nan 0.000 0.530 124 I N 2.417 123.005 120.570 0.031 0.000 2.395 124 I HA 0.427 4.597 4.170 -0.001 0.000 0.289 124 I C 1.245 177.358 176.117 -0.007 0.000 1.023 124 I CA -0.439 60.870 61.300 0.015 0.000 1.350 124 I CB 0.963 38.994 38.000 0.051 0.000 1.409 124 I HN 0.396 nan 8.210 nan 0.000 0.507 125 S N 4.764 120.440 115.700 -0.040 0.000 2.652 125 S HA 0.289 4.758 4.470 -0.001 0.000 0.270 125 S C 0.876 175.422 174.600 -0.091 0.000 1.243 125 S CA -0.673 57.497 58.200 -0.049 0.000 0.999 125 S CB 0.986 64.160 63.200 -0.043 0.000 0.973 125 S HN 0.526 nan 8.310 nan 0.000 0.544 126 N N 1.934 120.583 118.700 -0.086 0.000 2.272 126 N HA -0.128 4.611 4.740 -0.001 0.000 0.185 126 N C 1.186 176.597 175.510 -0.166 0.000 1.014 126 N CA 1.449 54.426 53.050 -0.121 0.000 0.870 126 N CB -0.496 37.937 38.487 -0.090 0.000 0.975 126 N HN 0.865 nan 8.380 nan 0.000 0.433 127 D N -0.335 119.981 120.400 -0.141 0.000 2.378 127 D HA -0.102 4.538 4.640 -0.001 0.000 0.227 127 D C 0.848 177.039 176.300 -0.181 0.000 1.012 127 D CA 0.490 54.394 54.000 -0.161 0.000 0.905 127 D CB 0.041 40.781 40.800 -0.099 0.000 0.895 127 D HN 0.148 nan 8.370 nan 0.000 0.532 128 R N -0.027 120.360 120.500 -0.188 0.000 2.432 128 R HA 0.377 4.717 4.340 -0.001 0.000 0.260 128 R C 0.103 176.239 176.300 -0.274 0.000 0.935 128 R CA -0.142 55.842 56.100 -0.194 0.000 1.080 128 R CB 1.004 31.208 30.300 -0.159 0.000 1.155 128 R HN 0.266 nan 8.270 nan 0.000 0.531 129 I N 0.789 121.170 120.570 -0.315 0.000 2.730 129 I HA 0.385 4.554 4.170 -0.001 0.000 0.298 129 I C -0.656 175.286 176.117 -0.291 0.000 1.089 129 I CA -0.855 60.223 61.300 -0.369 0.000 1.041 129 I CB 2.557 40.264 38.000 -0.489 0.000 1.235 129 I HN -0.293 nan 8.210 nan 0.000 0.423 130 L N 5.658 126.745 121.223 -0.227 0.000 2.372 130 L HA 0.497 4.836 4.340 -0.001 0.000 0.274 130 L C -0.857 175.956 176.870 -0.094 0.000 0.988 130 L CA -0.765 53.979 54.840 -0.160 0.000 0.833 130 L CB 1.870 43.867 42.059 -0.104 0.000 1.236 130 L HN 0.362 nan 8.230 nan 0.000 0.410 131 I N 3.375 123.904 120.570 -0.070 0.000 2.371 131 I HA 0.189 4.359 4.170 -0.001 0.000 0.290 131 I C 0.343 176.450 176.117 -0.015 0.000 1.028 131 I CA -0.112 61.170 61.300 -0.030 0.000 1.345 131 I CB 1.239 39.225 38.000 -0.023 0.000 1.407 131 I HN 0.562 nan 8.210 nan 0.000 0.501 132 K N 6.641 127.038 120.400 -0.004 0.000 2.201 132 K HA 0.679 4.998 4.320 -0.001 0.000 0.278 132 K C -1.335 175.268 176.600 0.006 0.000 1.027 132 K CA -0.426 55.867 56.287 0.010 0.000 0.909 132 K CB 0.909 33.419 32.500 0.017 0.000 1.062 132 K HN 0.414 nan 8.250 nan 0.000 0.465 133 L N 2.649 123.875 121.223 0.006 0.000 2.409 133 L HA 0.523 4.862 4.340 -0.001 0.000 0.262 133 L C -0.531 176.333 176.870 -0.010 0.000 0.992 133 L CA -0.951 53.883 54.840 -0.010 0.000 0.817 133 L CB 1.971 44.006 42.059 -0.041 0.000 1.350 133 L HN 0.667 nan 8.230 nan 0.000 0.411 134 A N 0.570 123.378 122.820 -0.020 0.000 2.462 134 A HA 0.368 4.688 4.320 -0.001 0.000 0.243 134 A C 0.619 178.155 177.584 -0.080 0.000 1.076 134 A CA -0.118 51.892 52.037 -0.044 0.000 0.773 134 A CB 0.122 19.077 19.000 -0.074 0.000 1.010 134 A HN 0.702 nan 8.150 nan 0.000 0.493 135 S N 1.852 117.507 115.700 -0.074 0.000 3.227 135 S HA 0.134 4.603 4.470 -0.001 0.000 0.249 135 S C 0.946 175.528 174.600 -0.031 0.000 1.322 135 S CA 0.369 58.530 58.200 -0.066 0.000 1.253 135 S CB -1.222 61.947 63.200 -0.053 0.000 1.076 135 S HN 0.968 nan 8.310 nan 0.000 0.471 136 T N -1.729 112.791 114.554 -0.056 0.000 2.788 136 T HA 0.147 4.496 4.350 -0.001 0.000 0.280 136 T C 1.001 175.695 174.700 -0.011 0.000 0.984 136 T CA -0.858 61.262 62.100 0.034 0.000 0.972 136 T CB 0.650 69.504 68.868 -0.022 0.000 1.039 136 T HN 0.546 nan 8.240 nan 0.000 0.530 137 W N 0.829 122.036 121.300 -0.154 0.000 2.358 137 W HA -0.189 4.471 4.660 -0.001 0.000 0.303 137 W C 1.777 178.171 176.519 -0.208 0.000 1.208 137 W CA 1.516 58.621 57.345 -0.399 0.000 1.274 137 W CB -0.284 28.989 29.460 -0.311 0.000 1.138 137 W HN 0.707 nan 8.180 nan 0.000 0.515 138 Q N -0.061 119.751 119.800 0.021 0.000 2.124 138 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 138 Q C 2.535 178.442 176.000 -0.155 0.000 0.977 138 Q CA 2.212 57.984 55.803 -0.051 0.000 0.850 138 Q CB -1.243 27.542 28.738 0.078 0.000 0.901 138 Q HN 0.344 nan 8.270 nan 0.000 0.429 139 G N 0.141 108.848 108.800 -0.155 0.000 2.408 139 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 139 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 139 G C 1.391 176.166 174.900 -0.207 0.000 1.150 139 G CA 0.561 45.567 45.100 -0.156 0.000 0.776 139 G HN 0.304 nan 8.290 nan 0.000 0.542 140 I N 0.119 120.505 120.570 -0.307 0.000 2.252 140 I HA -0.107 4.063 4.170 -0.001 0.000 0.245 140 I C 2.923 178.784 176.117 -0.427 0.000 1.102 140 I CA 0.658 61.727 61.300 -0.384 0.000 1.385 140 I CB -0.141 37.533 38.000 -0.543 0.000 1.064 140 I HN 0.018 nan 8.210 nan 0.000 0.414 141 R N 0.978 121.162 120.500 -0.527 0.000 2.092 141 R HA -0.063 4.276 4.340 -0.001 0.000 0.231 141 R C 2.335 178.491 176.300 -0.240 0.000 1.119 141 R CA 1.442 57.283 56.100 -0.431 0.000 0.970 141 R CB -0.754 29.286 30.300 -0.433 0.000 0.864 141 R HN 0.368 nan 8.270 nan 0.000 0.440 142 A N 1.410 124.114 122.820 -0.194 0.000 1.877 142 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 142 A C 2.440 179.957 177.584 -0.111 0.000 1.186 142 A CA 1.784 53.748 52.037 -0.122 0.000 0.620 142 A CB -0.663 18.279 19.000 -0.096 0.000 0.822 142 A HN 0.327 nan 8.150 nan 0.000 0.443 143 A N -0.231 122.513 122.820 -0.127 0.000 1.883 143 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 143 A C 2.035 179.562 177.584 -0.094 0.000 1.186 143 A CA 2.061 54.039 52.037 -0.098 0.000 0.624 143 A CB -0.680 18.258 19.000 -0.103 0.000 0.822 143 A HN 0.705 nan 8.150 nan 0.000 0.444 144 E N -1.003 119.118 120.200 -0.132 0.000 2.085 144 E HA -0.320 4.029 4.350 -0.001 0.000 0.194 144 E C 2.170 178.722 176.600 -0.080 0.000 0.994 144 E CA 1.670 58.001 56.400 -0.115 0.000 0.801 144 E CB -0.130 29.474 29.700 -0.159 0.000 0.743 144 E HN 0.613 nan 8.360 nan 0.000 0.453 145 Q N 0.571 120.322 119.800 -0.083 0.000 2.046 145 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 145 Q C 2.176 178.150 176.000 -0.043 0.000 0.975 145 Q CA 1.478 57.246 55.803 -0.058 0.000 0.836 145 Q CB -0.301 28.403 28.738 -0.057 0.000 0.896 145 Q HN 0.410 nan 8.270 nan 0.000 0.428 146 L N 0.499 121.694 121.223 -0.046 0.000 2.012 146 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 146 L C 2.394 179.248 176.870 -0.027 0.000 1.073 146 L CA 1.462 56.281 54.840 -0.035 0.000 0.748 146 L CB -0.586 41.450 42.059 -0.037 0.000 0.891 146 L HN 0.265 nan 8.230 nan 0.000 0.431 147 E N 0.555 120.741 120.200 -0.023 0.000 2.118 147 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 147 E C 2.110 178.707 176.600 -0.005 0.000 0.992 147 E CA 1.245 57.643 56.400 -0.004 0.000 0.804 147 E CB -0.184 29.520 29.700 0.007 0.000 0.741 147 E HN 0.509 nan 8.360 nan 0.000 0.458 148 K N 0.590 120.981 120.400 -0.015 0.000 2.280 148 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 148 K C 1.317 177.910 176.600 -0.011 0.000 1.047 148 K CA 0.796 57.075 56.287 -0.012 0.000 0.942 148 K CB 0.014 32.503 32.500 -0.018 0.000 0.739 148 K HN 0.163 nan 8.250 nan 0.000 0.457 149 E N -0.287 119.904 120.200 -0.015 0.000 2.437 149 E HA 0.091 4.440 4.350 -0.001 0.000 0.195 149 E C 0.413 177.004 176.600 -0.016 0.000 1.029 149 E CA 0.028 56.419 56.400 -0.014 0.000 0.948 149 E CB 0.715 30.406 29.700 -0.015 0.000 1.082 149 E HN 0.408 nan 8.360 nan 0.000 0.456 150 G N 1.676 110.466 108.800 -0.015 0.000 2.148 150 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.254 150 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.254 150 G C 0.192 175.068 174.900 -0.040 0.000 0.981 150 G CA -0.037 45.049 45.100 -0.022 0.000 0.670 150 G HN 0.312 nan 8.290 nan 0.000 0.528 151 I N 1.538 122.085 120.570 -0.039 0.000 2.330 151 I HA 0.264 4.433 4.170 -0.001 0.000 0.289 151 I C -0.269 175.811 176.117 -0.061 0.000 1.001 151 I CA -0.960 60.306 61.300 -0.056 0.000 1.193 151 I CB 1.008 38.984 38.000 -0.041 0.000 1.345 151 I HN -0.024 nan 8.210 nan 0.000 0.461 152 N N 5.615 124.245 118.700 -0.116 0.000 2.514 152 N HA 0.346 5.085 4.740 -0.001 0.000 0.277 152 N C -0.836 174.620 175.510 -0.089 0.000 1.126 152 N CA -0.241 52.730 53.050 -0.131 0.000 0.978 152 N CB 1.634 39.864 38.487 -0.427 0.000 1.106 152 N HN 0.488 nan 8.380 nan 0.000 0.461 153 C N 1.033 120.337 119.300 0.007 0.000 2.667 153 C HA 0.446 4.905 4.460 -0.001 0.000 0.323 153 C C 0.388 175.422 174.990 0.072 0.000 1.214 153 C CA -0.914 58.112 59.018 0.014 0.000 1.721 153 C CB 1.418 29.159 27.740 0.001 0.000 2.275 153 C HN 0.675 nan 8.230 nan 0.000 0.491 154 N N 1.905 120.633 118.700 0.047 0.000 2.524 154 N HA 0.325 5.065 4.740 -0.001 0.000 0.261 154 N C -1.382 174.157 175.510 0.047 0.000 0.998 154 N CA -0.319 52.775 53.050 0.072 0.000 0.915 154 N CB 0.539 39.064 38.487 0.063 0.000 1.187 154 N HN 0.543 nan 8.380 nan 0.000 0.507 155 L N 2.741 123.987 121.223 0.040 0.000 2.283 155 L HA 0.289 4.629 4.340 -0.001 0.000 0.287 155 L C 1.081 177.960 176.870 0.015 0.000 1.073 155 L CA 0.125 54.968 54.840 0.006 0.000 0.822 155 L CB 0.298 42.344 42.059 -0.021 0.000 1.186 155 L HN 0.534 nan 8.230 nan 0.000 0.436 156 T N 3.363 117.928 114.554 0.018 0.000 2.889 156 T HA 0.562 4.911 4.350 -0.001 0.000 0.278 156 T C 0.862 175.461 174.700 -0.169 0.000 0.995 156 T CA -0.474 61.645 62.100 0.032 0.000 0.966 156 T CB 0.725 69.700 68.868 0.179 0.000 1.237 156 T HN 0.560 nan 8.240 nan 0.000 0.591 157 L N 0.251 121.159 121.223 -0.524 0.000 3.634 157 L HA -0.127 4.212 4.340 -0.001 0.000 0.423 157 L C -0.109 176.311 176.870 -0.749 0.000 1.253 157 L CA -0.035 54.268 54.840 -0.896 0.000 0.885 157 L CB -1.456 40.401 42.059 -0.337 0.000 1.789 157 L HN 0.503 nan 8.230 nan 0.000 0.904 158 L N -0.539 120.243 121.223 -0.735 0.000 2.260 158 L HA 0.306 4.646 4.340 -0.001 0.000 0.289 158 L C 0.685 177.167 176.870 -0.646 0.000 1.057 158 L CA -0.103 54.479 54.840 -0.430 0.000 0.811 158 L CB 0.625 42.564 42.059 -0.200 0.000 1.184 158 L HN 0.070 nan 8.230 nan 0.000 0.429 159 F N 0.812 120.739 119.950 -0.038 0.000 2.640 159 F HA 0.159 4.686 4.527 -0.001 0.000 0.285 159 F C 1.329 177.116 175.800 -0.021 0.000 1.031 159 F CA -0.185 57.791 58.000 -0.039 0.000 1.240 159 F CB 0.083 39.027 39.000 -0.094 0.000 1.011 159 F HN 0.481 nan 8.300 nan 0.000 0.656 160 S N -0.333 115.483 115.700 0.194 0.000 2.651 160 S HA 0.237 4.706 4.470 -0.001 0.000 0.291 160 S C 0.607 175.270 174.600 0.105 0.000 1.141 160 S CA -0.564 57.706 58.200 0.117 0.000 1.027 160 S CB 1.070 64.320 63.200 0.082 0.000 1.043 160 S HN 0.192 nan 8.310 nan 0.000 0.530 161 F N 2.032 121.973 119.950 -0.015 0.000 2.171 161 F HA 0.031 4.558 4.527 -0.001 0.000 0.300 161 F C 2.399 178.192 175.800 -0.013 0.000 1.090 161 F CA 1.594 59.570 58.000 -0.040 0.000 1.293 161 F CB -0.891 38.063 39.000 -0.077 0.000 1.013 161 F HN 0.792 nan 8.300 nan 0.000 0.486 162 A N -0.110 122.715 122.820 0.009 0.000 1.940 162 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 162 A C 2.174 179.853 177.584 0.159 0.000 1.176 162 A CA 1.936 53.990 52.037 0.027 0.000 0.631 162 A CB -0.841 18.133 19.000 -0.044 0.000 0.814 162 A HN 0.589 nan 8.150 nan 0.000 0.446 163 Q N -0.857 119.055 119.800 0.186 0.000 2.046 163 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 163 Q C 2.510 178.525 176.000 0.025 0.000 0.975 163 Q CA 1.282 57.244 55.803 0.266 0.000 0.836 163 Q CB -0.382 28.466 28.738 0.185 0.000 0.896 163 Q HN 0.690 nan 8.270 nan 0.000 0.428 164 A N 1.454 124.199 122.820 -0.124 0.000 1.865 164 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 164 A C 2.036 179.506 177.584 -0.190 0.000 1.191 164 A CA 1.844 53.774 52.037 -0.179 0.000 0.623 164 A CB -0.658 18.143 19.000 -0.331 0.000 0.826 164 A HN 0.286 nan 8.150 nan 0.000 0.444 165 R N -0.444 119.758 120.500 -0.497 0.000 2.073 165 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 165 R C 2.313 178.486 176.300 -0.211 0.000 1.134 165 R CA 1.590 57.431 56.100 -0.430 0.000 0.952 165 R CB -0.483 29.488 30.300 -0.548 0.000 0.850 165 R HN 0.430 nan 8.270 nan 0.000 0.433 166 A N 0.481 123.255 122.820 -0.077 0.000 1.908 166 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 166 A C 2.502 179.974 177.584 -0.188 0.000 1.181 166 A CA 1.699 53.695 52.037 -0.069 0.000 0.627 166 A CB -1.009 17.977 19.000 -0.022 0.000 0.818 166 A HN 0.616 nan 8.150 nan 0.000 0.445 167 C N -1.214 117.993 119.300 -0.155 0.000 2.429 167 C HA 0.063 4.522 4.460 -0.001 0.000 0.277 167 C C 3.344 178.197 174.990 -0.229 0.000 1.262 167 C CA 0.787 59.714 59.018 -0.151 0.000 1.733 167 C CB -1.337 26.375 27.740 -0.047 0.000 2.010 167 C HN 0.712 nan 8.230 nan 0.000 0.483 168 A N 0.463 123.053 122.820 -0.382 0.000 1.902 168 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 168 A C 1.963 179.145 177.584 -0.671 0.000 1.181 168 A CA 1.721 53.240 52.037 -0.862 0.000 0.623 168 A CB -0.579 17.402 19.000 -1.699 0.000 0.818 168 A HN 0.726 nan 8.150 nan 0.000 0.443 169 E N -0.478 119.460 120.200 -0.437 0.000 2.268 169 E HA 0.005 4.354 4.350 -0.001 0.000 0.195 169 E C 1.896 178.417 176.600 -0.133 0.000 0.995 169 E CA 0.657 56.946 56.400 -0.186 0.000 0.836 169 E CB -0.170 29.475 29.700 -0.092 0.000 0.763 169 E HN 0.623 nan 8.360 nan 0.000 0.491 170 A N 0.361 123.072 122.820 -0.183 0.000 2.218 170 A HA 0.241 4.560 4.320 -0.001 0.000 0.209 170 A C 1.665 179.181 177.584 -0.113 0.000 1.168 170 A CA 0.667 52.606 52.037 -0.163 0.000 0.804 170 A CB -0.254 18.614 19.000 -0.220 0.000 0.834 170 A HN 0.283 nan 8.150 nan 0.000 0.482 171 G N -0.088 108.646 108.800 -0.110 0.000 2.221 171 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.265 171 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.265 171 G C 0.375 175.251 174.900 -0.041 0.000 1.041 171 G CA 0.500 45.563 45.100 -0.062 0.000 0.807 171 G HN 1.740 nan 8.290 nan 0.000 0.502 172 V N -2.898 116.983 119.914 -0.055 0.000 2.924 172 V HA 0.645 4.764 4.120 -0.001 0.000 0.305 172 V C 1.579 177.705 176.094 0.053 0.000 1.073 172 V CA 0.314 62.617 62.300 0.006 0.000 1.098 172 V CB 0.982 32.800 31.823 -0.010 0.000 1.000 172 V HN 0.400 nan 8.190 nan 0.000 0.484 173 F N 3.166 123.107 119.950 -0.017 0.000 2.134 173 F HA 0.197 4.724 4.527 -0.001 0.000 0.299 173 F C 0.664 176.480 175.800 0.027 0.000 1.097 173 F CA 2.048 60.050 58.000 0.002 0.000 1.264 173 F CB 0.263 39.259 39.000 -0.006 0.000 1.001 173 F HN 0.596 nan 8.300 nan 0.000 0.479 174 L N 0.118 121.461 121.223 0.201 0.000 2.518 174 L HA 0.446 4.786 4.340 -0.001 0.000 0.257 174 L C -1.488 175.450 176.870 0.114 0.000 0.980 174 L CA -1.058 53.865 54.840 0.139 0.000 0.837 174 L CB 2.152 44.365 42.059 0.256 0.000 1.410 174 L HN 0.044 nan 8.230 nan 0.000 0.410 175 I N -0.545 120.081 120.570 0.093 0.000 2.689 175 I HA 0.605 4.775 4.170 -0.001 0.000 0.299 175 I C -0.843 175.305 176.117 0.052 0.000 1.059 175 I CA -0.522 60.814 61.300 0.060 0.000 1.055 175 I CB 2.345 40.369 38.000 0.040 0.000 1.243 175 I HN 0.453 nan 8.210 nan 0.000 0.425 176 S N 5.261 120.997 115.700 0.060 0.000 2.217 176 S HA 0.376 4.845 4.470 -0.001 0.000 0.168 176 S C -2.463 172.209 174.600 0.119 0.000 1.526 176 S CA -1.085 57.170 58.200 0.090 0.000 1.150 176 S CB 0.080 63.377 63.200 0.163 0.000 1.158 176 S HN 0.541 nan 8.310 nan 0.000 0.473 177 P HA 0.170 nan 4.420 nan 0.000 0.271 177 P C -0.597 176.724 177.300 0.034 0.000 1.220 177 P CA -0.288 62.799 63.100 -0.022 0.000 0.768 177 P CB 0.339 31.998 31.700 -0.068 0.000 0.848 178 F N 2.254 121.964 119.950 -0.401 0.000 2.389 178 F HA 0.083 4.610 4.527 -0.001 0.000 0.337 178 F C 1.663 177.319 175.800 -0.240 0.000 1.112 178 F CA -0.326 57.461 58.000 -0.354 0.000 1.192 178 F CB 0.530 39.285 39.000 -0.410 0.000 1.185 178 F HN 0.096 nan 8.300 nan 0.000 0.552 179 V N 1.236 121.023 119.914 -0.212 0.000 2.950 179 V HA 0.113 4.232 4.120 -0.001 0.000 0.231 179 V C 2.066 178.116 176.094 -0.074 0.000 1.205 179 V CA 1.203 63.398 62.300 -0.174 0.000 1.239 179 V CB -0.657 30.955 31.823 -0.351 0.000 1.050 179 V HN 0.910 nan 8.190 nan 0.000 0.498 180 G N 0.556 109.258 108.800 -0.163 0.000 2.446 180 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 180 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 180 G C 1.643 176.605 174.900 0.103 0.000 1.168 180 G CA 0.887 45.971 45.100 -0.028 0.000 0.771 180 G HN 0.403 nan 8.290 nan 0.000 0.551 181 R N -0.217 120.413 120.500 0.217 0.000 2.148 181 R HA 0.108 4.447 4.340 -0.001 0.000 0.227 181 R C 2.514 178.993 176.300 0.299 0.000 1.103 181 R CA 0.672 56.956 56.100 0.307 0.000 0.983 181 R CB -0.294 30.310 30.300 0.507 0.000 0.874 181 R HN 0.404 nan 8.270 nan 0.000 0.451 182 I N 0.561 121.325 120.570 0.324 0.000 2.252 182 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 182 I C 2.325 178.645 176.117 0.338 0.000 1.102 182 I CA 0.806 62.299 61.300 0.321 0.000 1.385 182 I CB -0.237 37.917 38.000 0.256 0.000 1.064 182 I HN 0.140 nan 8.210 nan 0.000 0.414 183 L N 1.109 122.430 121.223 0.165 0.000 2.017 183 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 183 L C 1.972 178.941 176.870 0.165 0.000 1.073 183 L CA 2.043 56.925 54.840 0.070 0.000 0.745 183 L CB -0.811 41.242 42.059 -0.010 0.000 0.894 183 L HN 0.167 nan 8.230 nan 0.000 0.432 184 D N -1.022 119.477 120.400 0.164 0.000 2.116 184 D HA -0.292 4.347 4.640 -0.001 0.000 0.193 184 D C 1.775 178.160 176.300 0.142 0.000 0.998 184 D CA 1.839 55.921 54.000 0.136 0.000 0.836 184 D CB -0.626 40.248 40.800 0.123 0.000 0.951 184 D HN 0.608 nan 8.370 nan 0.000 0.449 185 W N 0.427 121.731 121.300 0.006 0.000 2.338 185 W HA -0.252 4.407 4.660 -0.001 0.000 0.304 185 W C 2.118 178.565 176.519 -0.120 0.000 1.212 185 W CA 1.368 58.656 57.345 -0.094 0.000 1.264 185 W CB -0.549 28.803 29.460 -0.180 0.000 1.142 185 W HN -0.001 nan 8.180 nan 0.000 0.512 186 Y N 0.415 120.866 120.300 0.252 0.000 2.293 186 Y HA -0.149 4.401 4.550 -0.001 0.000 0.291 186 Y C 2.400 178.330 175.900 0.049 0.000 1.137 186 Y CA 1.936 60.126 58.100 0.149 0.000 1.202 186 Y CB -0.569 37.975 38.460 0.140 0.000 0.990 186 Y HN -0.107 nan 8.280 nan 0.000 0.537 187 K N -0.664 119.842 120.400 0.176 0.000 2.155 187 K HA -0.055 4.264 4.320 -0.001 0.000 0.203 187 K C 2.223 178.813 176.600 -0.018 0.000 1.052 187 K CA 0.976 57.340 56.287 0.128 0.000 0.948 187 K CB -0.137 32.435 32.500 0.120 0.000 0.728 187 K HN 0.254 nan 8.250 nan 0.000 0.448 188 A N 1.243 123.984 122.820 -0.131 0.000 1.943 188 A HA 0.002 4.321 4.320 -0.001 0.000 0.213 188 A C 1.272 178.649 177.584 -0.345 0.000 1.181 188 A CA 0.768 52.676 52.037 -0.213 0.000 0.653 188 A CB 0.020 18.886 19.000 -0.223 0.000 0.833 188 A HN 0.208 nan 8.150 nan 0.000 0.451 189 N N -0.122 118.213 118.700 -0.608 0.000 2.279 189 N HA 0.107 4.846 4.740 -0.001 0.000 0.226 189 N C -0.668 174.550 175.510 -0.487 0.000 1.126 189 N CA 0.268 52.876 53.050 -0.737 0.000 0.846 189 N CB 0.791 38.349 38.487 -1.549 0.000 1.050 189 N HN 0.256 nan 8.380 nan 0.000 0.502 190 T N -0.491 113.916 114.554 -0.245 0.000 2.821 190 T HA 0.033 4.382 4.350 -0.001 0.000 0.306 190 T C 0.513 175.205 174.700 -0.013 0.000 1.313 190 T CA -0.519 61.536 62.100 -0.074 0.000 1.012 190 T CB 2.415 71.330 68.868 0.078 0.000 1.298 190 T HN 0.052 nan 8.240 nan 0.000 0.502 191 D N 1.334 121.740 120.400 0.009 0.000 2.097 191 D HA -0.046 4.593 4.640 -0.001 0.000 0.195 191 D C 0.723 177.018 176.300 -0.008 0.000 0.989 191 D CA 1.315 55.312 54.000 -0.005 0.000 0.827 191 D CB 0.143 40.940 40.800 -0.006 0.000 0.966 191 D HN 0.306 nan 8.370 nan 0.000 0.456 192 K N -0.040 120.357 120.400 -0.004 0.000 2.383 192 K HA 0.022 4.342 4.320 -0.001 0.000 0.286 192 K C 0.419 177.003 176.600 -0.026 0.000 1.051 192 K CA -0.154 56.061 56.287 -0.119 0.000 0.974 192 K CB 0.555 32.856 32.500 -0.332 0.000 0.968 192 K HN -0.028 nan 8.250 nan 0.000 0.475 193 K N 2.623 122.998 120.400 -0.042 0.000 2.335 193 K HA 0.095 4.415 4.320 -0.001 0.000 0.195 193 K C -0.147 176.515 176.600 0.104 0.000 1.058 193 K CA 0.721 57.052 56.287 0.073 0.000 0.988 193 K CB 0.607 33.128 32.500 0.035 0.000 0.880 193 K HN 0.615 nan 8.250 nan 0.000 0.513 194 E N 0.231 120.402 120.200 -0.048 0.000 2.183 194 E HA 0.385 4.734 4.350 -0.001 0.000 0.271 194 E C -1.294 175.217 176.600 -0.149 0.000 0.919 194 E CA -0.650 55.753 56.400 0.006 0.000 0.781 194 E CB 1.510 31.200 29.700 -0.016 0.000 1.140 194 E HN -0.099 nan 8.360 nan 0.000 0.402 195 Y N 0.108 120.420 120.300 0.019 0.000 2.457 195 Y HA 0.453 5.003 4.550 -0.001 0.000 0.343 195 Y C 0.050 175.956 175.900 0.009 0.000 0.994 195 Y CA -0.945 57.161 58.100 0.011 0.000 1.031 195 Y CB 1.910 40.373 38.460 0.005 0.000 1.246 195 Y HN 0.591 nan 8.280 nan 0.000 0.449 196 A N 4.123 127.025 122.820 0.138 0.000 2.351 196 A HA 0.404 4.724 4.320 -0.001 0.000 0.257 196 A C -1.793 175.849 177.584 0.095 0.000 1.087 196 A CA -1.304 50.784 52.037 0.085 0.000 0.798 196 A CB 0.176 19.205 19.000 0.048 0.000 1.033 196 A HN 0.648 nan 8.150 nan 0.000 0.488 197 P HA -0.284 nan 4.420 nan 0.000 0.217 197 P C 1.588 178.911 177.300 0.039 0.000 1.162 197 P CA 2.845 65.973 63.100 0.048 0.000 0.901 197 P CB 0.116 31.832 31.700 0.027 0.000 0.793 198 A N 0.001 122.840 122.820 0.033 0.000 2.070 198 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 198 A C 1.903 179.507 177.584 0.034 0.000 1.159 198 A CA 1.649 53.700 52.037 0.024 0.000 0.656 198 A CB -1.046 17.965 19.000 0.017 0.000 0.800 198 A HN 0.455 nan 8.150 nan 0.000 0.453 199 E N -0.443 119.796 120.200 0.065 0.000 2.481 199 E HA 0.039 4.388 4.350 -0.001 0.000 0.198 199 E C -0.232 176.424 176.600 0.094 0.000 1.027 199 E CA -0.343 56.112 56.400 0.093 0.000 0.900 199 E CB -0.176 29.602 29.700 0.130 0.000 0.993 199 E HN 0.394 nan 8.360 nan 0.000 0.482 200 D N 2.455 122.873 120.400 0.031 0.000 2.434 200 D HA 0.001 4.640 4.640 -0.001 0.000 0.252 200 D C -1.451 174.723 176.300 -0.210 0.000 1.185 200 D CA -1.739 52.185 54.000 -0.127 0.000 0.886 200 D CB 1.500 42.271 40.800 -0.049 0.000 1.148 200 D HN -0.069 nan 8.370 nan 0.000 0.483 201 P HA -0.135 nan 4.420 nan 0.000 0.216 201 P C 1.263 178.448 177.300 -0.191 0.000 1.154 201 P CA 1.544 64.386 63.100 -0.430 0.000 0.865 201 P CB 0.121 31.278 31.700 -0.905 0.000 0.789 202 G N -0.755 107.967 108.800 -0.131 0.000 2.402 202 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 202 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 202 G C 1.627 176.514 174.900 -0.022 0.000 1.162 202 G CA 0.596 45.674 45.100 -0.036 0.000 0.777 202 G HN 0.165 nan 8.290 nan 0.000 0.539 203 V N 0.503 120.404 119.914 -0.022 0.000 2.307 203 V HA -0.157 3.963 4.120 -0.001 0.000 0.245 203 V C 3.031 179.126 176.094 0.002 0.000 1.045 203 V CA 1.430 63.736 62.300 0.009 0.000 1.024 203 V CB -0.311 31.521 31.823 0.015 0.000 0.651 203 V HN 0.243 nan 8.190 nan 0.000 0.449 204 V N -0.338 119.565 119.914 -0.019 0.000 2.287 204 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 204 V C 2.675 178.778 176.094 0.015 0.000 1.053 204 V CA 2.412 64.707 62.300 -0.007 0.000 1.027 204 V CB -0.798 31.006 31.823 -0.032 0.000 0.646 204 V HN 0.625 nan 8.190 nan 0.000 0.447 205 S N -0.223 115.482 115.700 0.008 0.000 2.359 205 S HA -0.205 4.264 4.470 -0.001 0.000 0.222 205 S C 1.994 176.625 174.600 0.052 0.000 1.038 205 S CA 2.212 60.436 58.200 0.039 0.000 1.051 205 S CB -0.323 62.901 63.200 0.040 0.000 0.944 205 S HN 0.320 nan 8.310 nan 0.000 0.433 206 V N 1.521 121.454 119.914 0.032 0.000 2.343 206 V HA -0.126 3.994 4.120 -0.001 0.000 0.247 206 V C 2.687 178.824 176.094 0.072 0.000 1.051 206 V CA 2.139 64.459 62.300 0.033 0.000 1.036 206 V CB -1.083 30.754 31.823 0.023 0.000 0.654 206 V HN 0.505 nan 8.190 nan 0.000 0.451 207 S N -0.269 115.469 115.700 0.064 0.000 2.370 207 S HA -0.242 4.228 4.470 -0.001 0.000 0.226 207 S C 1.917 176.617 174.600 0.166 0.000 1.033 207 S CA 1.761 60.016 58.200 0.091 0.000 1.011 207 S CB -0.305 62.925 63.200 0.050 0.000 0.852 207 S HN 0.721 nan 8.310 nan 0.000 0.457 208 E N 0.698 120.981 120.200 0.138 0.000 2.106 208 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 208 E C 1.979 178.737 176.600 0.263 0.000 0.984 208 E CA 0.884 57.387 56.400 0.172 0.000 0.806 208 E CB -0.258 29.508 29.700 0.110 0.000 0.750 208 E HN 0.475 nan 8.360 nan 0.000 0.458 209 I N 0.330 121.023 120.570 0.206 0.000 2.179 209 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 209 I C 2.400 178.558 176.117 0.069 0.000 1.088 209 I CA 1.133 62.503 61.300 0.117 0.000 1.357 209 I CB -0.280 37.664 38.000 -0.094 0.000 1.051 209 I HN 0.138 nan 8.210 nan 0.000 0.409 210 Y N 1.869 122.156 120.300 -0.022 0.000 2.097 210 Y HA -0.333 4.217 4.550 -0.001 0.000 0.282 210 Y C 2.783 178.751 175.900 0.114 0.000 1.152 210 Y CA 1.722 59.831 58.100 0.016 0.000 1.136 210 Y CB -0.206 38.271 38.460 0.029 0.000 0.975 210 Y HN 0.141 nan 8.280 nan 0.000 0.498 211 Q N -0.682 119.284 119.800 0.277 0.000 2.061 211 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 211 Q C 2.183 178.210 176.000 0.045 0.000 0.984 211 Q CA 2.179 58.064 55.803 0.136 0.000 0.846 211 Q CB -1.257 27.608 28.738 0.211 0.000 0.902 211 Q HN 0.732 nan 8.270 nan 0.000 0.421 212 Y N 0.182 120.589 120.300 0.178 0.000 2.165 212 Y HA -0.300 4.249 4.550 -0.001 0.000 0.286 212 Y C 1.993 178.167 175.900 0.456 0.000 1.155 212 Y CA 1.495 59.813 58.100 0.364 0.000 1.164 212 Y CB -0.236 38.554 38.460 0.550 0.000 0.978 212 Y HN 0.041 nan 8.280 nan 0.000 0.513 213 Y N 0.612 121.033 120.300 0.202 0.000 2.133 213 Y HA -0.203 4.346 4.550 -0.001 0.000 0.287 213 Y C 2.337 178.189 175.900 -0.080 0.000 1.134 213 Y CA 1.476 59.667 58.100 0.151 0.000 1.133 213 Y CB -0.633 37.859 38.460 0.055 0.000 0.987 213 Y HN 0.020 nan 8.280 nan 0.000 0.502 214 K N 0.268 120.574 120.400 -0.156 0.000 2.057 214 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 214 K C 2.006 178.274 176.600 -0.553 0.000 1.050 214 K CA 1.278 57.365 56.287 -0.333 0.000 0.935 214 K CB -0.624 31.624 32.500 -0.420 0.000 0.715 214 K HN 0.452 nan 8.250 nan 0.000 0.439 215 E N 0.378 120.029 120.200 -0.916 0.000 2.160 215 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 215 E C 0.596 176.711 176.600 -0.809 0.000 0.991 215 E CA 1.163 56.876 56.400 -1.146 0.000 0.810 215 E CB 0.032 29.150 29.700 -0.971 0.000 0.742 215 E HN 0.477 nan 8.360 nan 0.000 0.466 216 H N -1.871 116.926 119.070 -0.454 0.000 2.542 216 H HA 0.285 4.840 4.556 -0.001 0.000 0.283 216 H C 0.737 175.719 175.328 -0.577 0.000 1.059 216 H CA 0.402 56.147 56.048 -0.505 0.000 1.162 216 H CB 1.178 30.564 29.762 -0.625 0.000 1.539 216 H HN 0.274 nan 8.280 nan 0.000 0.543 217 G N 0.466 109.074 108.800 -0.320 0.000 2.225 217 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.267 217 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.267 217 G C -0.473 174.267 174.900 -0.266 0.000 1.024 217 G CA -0.106 44.845 45.100 -0.249 0.000 0.784 217 G HN 0.350 nan 8.290 nan 0.000 0.507 218 Y N 0.327 120.530 120.300 -0.161 0.000 2.442 218 Y HA 0.305 4.854 4.550 -0.001 0.000 0.330 218 Y C 1.704 177.503 175.900 -0.168 0.000 1.129 218 Y CA 0.120 58.086 58.100 -0.224 0.000 1.365 218 Y CB 0.672 38.857 38.460 -0.460 0.000 1.233 218 Y HN 0.334 nan 8.280 nan 0.000 0.529 219 E N 0.816 121.024 120.200 0.013 0.000 2.435 219 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 219 E C 0.035 176.580 176.600 -0.092 0.000 1.029 219 E CA 0.289 56.660 56.400 -0.049 0.000 0.865 219 E CB 0.082 29.741 29.700 -0.068 0.000 0.833 219 E HN 0.605 nan 8.360 nan 0.000 0.510 220 T N 2.107 116.623 114.554 -0.063 0.000 2.831 220 T HA 0.024 4.373 4.350 -0.001 0.000 0.291 220 T C 0.271 174.998 174.700 0.044 0.000 0.981 220 T CA -0.071 62.001 62.100 -0.048 0.000 1.174 220 T CB 0.957 69.832 68.868 0.011 0.000 0.929 220 T HN -0.163 nan 8.240 nan 0.000 0.532 221 V N 5.105 124.964 119.914 -0.091 0.000 2.585 221 V HA 0.080 4.200 4.120 -0.001 0.000 0.296 221 V C 0.523 176.664 176.094 0.077 0.000 1.035 221 V CA -0.336 61.951 62.300 -0.023 0.000 1.084 221 V CB 0.891 32.661 31.823 -0.088 0.000 0.953 221 V HN 0.649 nan 8.190 nan 0.000 0.483 222 V N 7.075 127.053 119.914 0.106 0.000 2.333 222 V HA 0.388 4.507 4.120 -0.001 0.000 0.274 222 V C 0.032 176.182 176.094 0.095 0.000 1.028 222 V CA -0.204 62.141 62.300 0.076 0.000 0.851 222 V CB 1.136 33.015 31.823 0.093 0.000 1.000 222 V HN 0.903 nan 8.190 nan 0.000 0.456 223 M N 5.084 124.726 119.600 0.071 0.000 2.018 223 M HA 0.598 5.077 4.480 -0.001 0.000 0.311 223 M C 0.483 176.821 176.300 0.065 0.000 0.928 223 M CA -0.362 54.986 55.300 0.081 0.000 0.911 223 M CB 0.829 33.480 32.600 0.085 0.000 1.447 223 M HN 0.736 nan 8.290 nan 0.000 0.407 224 G N 3.321 112.179 108.800 0.097 0.000 2.380 224 G HA2 0.527 4.487 3.960 -0.001 0.000 0.242 224 G HA3 0.527 4.487 3.960 -0.001 0.000 0.242 224 G C -0.687 174.238 174.900 0.042 0.000 1.298 224 G CA -0.083 45.070 45.100 0.088 0.000 0.878 224 G HN 0.881 nan 8.290 nan 0.000 0.542 225 A N 1.422 124.045 122.820 -0.328 0.000 2.527 225 A HA 0.872 5.191 4.320 -0.001 0.000 0.293 225 A C 0.343 177.248 177.584 -1.131 0.000 1.117 225 A CA 0.143 51.842 52.037 -0.563 0.000 0.723 225 A CB 1.292 19.983 19.000 -0.515 0.000 1.313 225 A HN 2.489 nan 8.150 nan 0.000 0.411 226 S N -1.106 114.024 115.700 -0.950 0.000 3.393 226 S HA -0.059 4.411 4.470 -0.001 0.000 0.655 226 S C -0.948 173.122 174.600 -0.882 0.000 0.634 226 S CA 0.505 58.239 58.200 -0.777 0.000 1.428 226 S CB -1.490 61.203 63.200 -0.846 0.000 0.998 226 S HN 1.363 nan 8.310 nan 0.000 0.915 227 F N 4.764 124.651 119.950 -0.106 0.000 2.563 227 F HA 0.667 5.193 4.527 -0.001 0.000 0.316 227 F C 1.289 177.073 175.800 -0.027 0.000 1.076 227 F CA -1.050 56.914 58.000 -0.060 0.000 0.921 227 F CB 1.487 40.448 39.000 -0.066 0.000 1.209 227 F HN 0.377 nan 8.300 nan 0.000 0.462 228 R N 0.995 121.595 120.500 0.167 0.000 2.307 228 R HA 0.240 4.579 4.340 -0.001 0.000 0.200 228 R C -0.712 175.646 176.300 0.098 0.000 0.893 228 R CA 0.083 56.247 56.100 0.105 0.000 1.042 228 R CB -0.258 30.091 30.300 0.082 0.000 1.059 228 R HN 0.893 nan 8.270 nan 0.000 0.530 229 N N -1.614 117.155 118.700 0.115 0.000 2.961 229 N HA 0.063 4.802 4.740 -0.001 0.000 0.245 229 N C 0.544 176.072 175.510 0.031 0.000 1.404 229 N CA -0.690 52.398 53.050 0.063 0.000 0.880 229 N CB 0.354 38.874 38.487 0.056 0.000 1.461 229 N HN -0.113 nan 8.380 nan 0.000 0.510 230 I N -3.271 117.289 120.570 -0.016 0.000 2.830 230 I HA 0.198 4.368 4.170 -0.001 0.000 0.263 230 I C 1.571 177.653 176.117 -0.058 0.000 1.230 230 I CA 1.083 62.340 61.300 -0.071 0.000 1.480 230 I CB -0.584 37.375 38.000 -0.069 0.000 1.095 230 I HN 0.675 nan 8.210 nan 0.000 0.455 231 G N 1.603 110.396 108.800 -0.011 0.000 2.440 231 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 231 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 231 G C 1.485 176.387 174.900 0.003 0.000 1.154 231 G CA 0.899 45.999 45.100 -0.001 0.000 0.767 231 G HN 0.568 nan 8.290 nan 0.000 0.552 232 E N 0.053 120.278 120.200 0.041 0.000 2.072 232 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 232 E C 2.509 179.120 176.600 0.019 0.000 0.985 232 E CA 0.587 57.047 56.400 0.100 0.000 0.801 232 E CB -0.140 29.724 29.700 0.274 0.000 0.750 232 E HN 0.493 nan 8.360 nan 0.000 0.452 233 I N 1.142 121.602 120.570 -0.184 0.000 2.142 233 I HA -0.297 3.872 4.170 -0.001 0.000 0.240 233 I C 2.408 178.409 176.117 -0.194 0.000 1.078 233 I CA 1.137 62.193 61.300 -0.406 0.000 1.343 233 I CB -0.343 37.329 38.000 -0.546 0.000 1.046 233 I HN 0.117 nan 8.210 nan 0.000 0.405 234 L N 0.204 121.350 121.223 -0.128 0.000 2.042 234 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 234 L C 2.497 179.325 176.870 -0.070 0.000 1.076 234 L CA 1.246 56.037 54.840 -0.080 0.000 0.749 234 L CB -0.636 41.390 42.059 -0.054 0.000 0.893 234 L HN 0.219 nan 8.230 nan 0.000 0.432 235 E N 0.453 120.622 120.200 -0.052 0.000 2.333 235 E HA -0.126 4.223 4.350 -0.001 0.000 0.198 235 E C 1.700 178.264 176.600 -0.061 0.000 1.007 235 E CA 0.891 57.265 56.400 -0.043 0.000 0.845 235 E CB -0.027 29.666 29.700 -0.012 0.000 0.766 235 E HN 0.432 nan 8.360 nan 0.000 0.507 236 L N -0.240 120.944 121.223 -0.065 0.000 2.700 236 L HA 0.383 4.722 4.340 -0.001 0.000 0.234 236 L C 0.395 177.193 176.870 -0.120 0.000 1.156 236 L CA -0.365 54.425 54.840 -0.084 0.000 0.946 236 L CB 0.087 42.139 42.059 -0.013 0.000 1.216 236 L HN -0.025 nan 8.230 nan 0.000 0.493 237 A N 0.488 123.238 122.820 -0.116 0.000 2.545 237 A HA 0.397 4.716 4.320 -0.001 0.000 0.253 237 A C 1.315 178.800 177.584 -0.164 0.000 1.074 237 A CA 1.042 53.020 52.037 -0.098 0.000 0.760 237 A CB -0.280 18.661 19.000 -0.097 0.000 1.005 237 A HN 0.611 nan 8.150 nan 0.000 0.506 238 G N 0.766 109.516 108.800 -0.084 0.000 2.336 238 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.194 238 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.194 238 G C 0.615 175.433 174.900 -0.137 0.000 0.999 238 G CA 0.020 45.059 45.100 -0.102 0.000 0.669 238 G HN 1.383 nan 8.290 nan 0.000 0.482 239 C N 1.898 121.089 119.300 -0.182 0.000 2.679 239 C HA 0.430 4.889 4.460 -0.001 0.000 0.417 239 C C 2.101 177.136 174.990 0.074 0.000 1.302 239 C CA 0.782 59.720 59.018 -0.132 0.000 1.973 239 C CB -0.037 27.661 27.740 -0.070 0.000 2.715 239 C HN 0.524 nan 8.230 nan 0.000 0.628 240 D N 1.720 122.240 120.400 0.201 0.000 2.160 240 D HA -0.103 4.536 4.640 -0.001 0.000 0.189 240 D C 0.898 177.262 176.300 0.108 0.000 1.003 240 D CA 1.737 55.838 54.000 0.167 0.000 0.846 240 D CB 0.016 40.913 40.800 0.161 0.000 0.949 240 D HN 0.676 nan 8.370 nan 0.000 0.446 241 R N -1.205 119.354 120.500 0.097 0.000 2.799 241 R HA 0.722 5.061 4.340 -0.001 0.000 0.270 241 R C -0.979 175.366 176.300 0.076 0.000 1.010 241 R CA -0.760 55.387 56.100 0.077 0.000 0.916 241 R CB 2.054 32.404 30.300 0.084 0.000 1.228 241 R HN -0.072 nan 8.270 nan 0.000 0.469 242 L N 0.523 121.783 121.223 0.062 0.000 2.505 242 L HA 0.344 4.683 4.340 -0.001 0.000 0.266 242 L C -0.663 176.253 176.870 0.078 0.000 0.954 242 L CA -0.662 54.231 54.840 0.088 0.000 0.852 242 L CB 2.540 44.592 42.059 -0.011 0.000 1.282 242 L HN 0.580 nan 8.230 nan 0.000 0.403 243 T N 4.606 119.242 114.554 0.136 0.000 2.744 243 T HA 0.693 5.042 4.350 -0.001 0.000 0.291 243 T C -0.463 174.319 174.700 0.136 0.000 0.957 243 T CA -0.138 62.016 62.100 0.090 0.000 1.002 243 T CB -0.004 68.900 68.868 0.060 0.000 0.919 243 T HN 0.338 nan 8.240 nan 0.000 0.468 244 I N 3.918 124.515 120.570 0.045 0.000 2.530 244 I HA 0.592 4.761 4.170 -0.001 0.000 0.297 244 I C 0.587 176.700 176.117 -0.007 0.000 1.011 244 I CA -1.427 59.884 61.300 0.020 0.000 1.107 244 I CB 1.877 39.797 38.000 -0.132 0.000 1.285 244 I HN 0.660 nan 8.210 nan 0.000 0.436 245 A N 6.420 129.251 122.820 0.018 0.000 2.407 245 A HA 0.381 4.700 4.320 -0.001 0.000 0.248 245 A C -1.765 175.786 177.584 -0.054 0.000 1.082 245 A CA -1.074 50.966 52.037 0.004 0.000 0.785 245 A CB -0.101 18.917 19.000 0.031 0.000 1.020 245 A HN 0.579 nan 8.150 nan 0.000 0.489 246 P HA -0.268 nan 4.420 nan 0.000 0.216 246 P C 1.678 178.939 177.300 -0.065 0.000 1.154 246 P CA 2.625 65.701 63.100 -0.040 0.000 0.865 246 P CB 0.132 31.888 31.700 0.092 0.000 0.789 247 A N -0.971 121.838 122.820 -0.017 0.000 1.908 247 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 247 A C 2.197 179.753 177.584 -0.046 0.000 1.181 247 A CA 1.588 53.620 52.037 -0.007 0.000 0.627 247 A CB -1.587 17.421 19.000 0.012 0.000 0.818 247 A HN 0.145 nan 8.150 nan 0.000 0.445 248 L N -1.257 119.923 121.223 -0.072 0.000 2.179 248 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 248 L C 2.368 179.130 176.870 -0.180 0.000 1.096 248 L CA 0.169 54.950 54.840 -0.098 0.000 0.779 248 L CB -0.385 41.626 42.059 -0.081 0.000 0.922 248 L HN 0.271 nan 8.230 nan 0.000 0.443 249 L N 0.472 121.518 121.223 -0.296 0.000 2.046 249 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 249 L C 2.566 179.161 176.870 -0.458 0.000 1.077 249 L CA 1.755 56.274 54.840 -0.536 0.000 0.747 249 L CB -0.824 40.615 42.059 -1.033 0.000 0.896 249 L HN 0.200 nan 8.230 nan 0.000 0.432 250 K N -0.476 119.752 120.400 -0.286 0.000 2.057 250 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 250 K C 1.934 178.536 176.600 0.004 0.000 1.049 250 K CA 1.568 57.870 56.287 0.025 0.000 0.931 250 K CB -0.021 32.546 32.500 0.111 0.000 0.714 250 K HN 0.376 nan 8.250 nan 0.000 0.440 251 E N 0.568 120.745 120.200 -0.038 0.000 2.085 251 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 251 E C 2.115 178.695 176.600 -0.034 0.000 0.994 251 E CA 1.335 57.719 56.400 -0.027 0.000 0.801 251 E CB -0.091 29.589 29.700 -0.034 0.000 0.743 251 E HN 0.319 nan 8.360 nan 0.000 0.453 252 L N 0.395 121.578 121.223 -0.068 0.000 2.046 252 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 252 L C 2.564 179.420 176.870 -0.023 0.000 1.077 252 L CA 0.997 55.800 54.840 -0.061 0.000 0.747 252 L CB -0.429 41.569 42.059 -0.102 0.000 0.896 252 L HN 0.141 nan 8.230 nan 0.000 0.432 253 A N -0.340 122.480 122.820 0.000 0.000 2.015 253 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 253 A C 2.003 179.613 177.584 0.042 0.000 1.163 253 A CA 1.291 53.360 52.037 0.053 0.000 0.646 253 A CB -0.286 18.806 19.000 0.154 0.000 0.806 253 A HN 0.470 nan 8.150 nan 0.000 0.448 254 E N 0.476 120.696 120.200 0.033 0.000 2.479 254 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 254 E C -0.103 176.505 176.600 0.013 0.000 1.049 254 E CA 0.283 56.699 56.400 0.026 0.000 0.870 254 E CB 0.161 29.878 29.700 0.028 0.000 0.944 254 E HN 0.620 nan 8.360 nan 0.000 0.492 255 S N 1.281 116.984 115.700 0.006 0.000 2.429 255 S HA 0.289 4.759 4.470 -0.001 0.000 0.302 255 S C -0.026 174.575 174.600 0.002 0.000 1.115 255 S CA -0.944 57.256 58.200 0.001 0.000 1.095 255 S CB 1.812 65.009 63.200 -0.006 0.000 0.987 255 S HN -0.083 nan 8.310 nan 0.000 0.474 256 E N 1.503 121.705 120.200 0.004 0.000 2.349 256 E HA 0.630 4.980 4.350 -0.001 0.000 0.262 256 E C 0.580 177.183 176.600 0.004 0.000 1.088 256 E CA 0.307 56.709 56.400 0.004 0.000 0.899 256 E CB 1.212 30.915 29.700 0.005 0.000 1.044 256 E HN 1.204 nan 8.360 nan 0.000 0.420 257 G N -0.242 108.561 108.800 0.005 0.000 2.841 257 G HA2 0.248 4.208 3.960 -0.001 0.000 0.684 257 G HA3 0.248 4.208 3.960 -0.001 0.000 0.684 257 G C -0.718 174.190 174.900 0.013 0.000 1.273 257 G CA -0.457 44.648 45.100 0.008 0.000 0.811 257 G HN 0.592 nan 8.290 nan 0.000 0.631 258 A N 1.522 124.354 122.820 0.020 0.000 2.286 258 A HA 0.934 5.254 4.320 -0.001 0.000 0.286 258 A C 0.753 178.368 177.584 0.050 0.000 1.097 258 A CA 0.028 52.086 52.037 0.035 0.000 0.821 258 A CB 0.495 19.518 19.000 0.037 0.000 1.076 258 A HN 2.100 nan 8.150 nan 0.000 0.490 259 I N -1.627 118.998 120.570 0.091 0.000 2.846 259 I HA 0.716 4.886 4.170 -0.001 0.000 0.307 259 I C -0.289 175.905 176.117 0.128 0.000 1.053 259 I CA -0.911 60.441 61.300 0.086 0.000 1.050 259 I CB 2.144 40.190 38.000 0.077 0.000 1.239 259 I HN 0.828 nan 8.210 nan 0.000 0.439 260 E N 3.194 123.397 120.200 0.005 0.000 2.214 260 E HA 0.401 4.750 4.350 -0.001 0.000 0.274 260 E C -0.742 175.648 176.600 -0.351 0.000 0.977 260 E CA -1.043 55.292 56.400 -0.108 0.000 0.827 260 E CB 1.906 31.561 29.700 -0.076 0.000 1.130 260 E HN 0.620 nan 8.360 nan 0.000 0.394 261 R N 1.517 121.593 120.500 -0.707 0.000 2.489 261 R HA 0.025 4.364 4.340 -0.001 0.000 0.287 261 R C 0.318 176.405 176.300 -0.355 0.000 1.053 261 R CA -0.034 55.589 56.100 -0.795 0.000 1.036 261 R CB 0.523 30.291 30.300 -0.887 0.000 0.966 261 R HN 0.537 nan 8.270 nan 0.000 0.432 262 K N 3.875 124.112 120.400 -0.271 0.000 2.329 262 K HA 0.155 4.474 4.320 -0.001 0.000 0.198 262 K C 0.290 176.800 176.600 -0.150 0.000 1.085 262 K CA 0.580 56.766 56.287 -0.168 0.000 0.961 262 K CB 0.371 32.792 32.500 -0.132 0.000 0.971 262 K HN 0.514 nan 8.250 nan 0.000 0.502 263 L N 2.289 123.383 121.223 -0.215 0.000 2.257 263 L HA 0.255 4.594 4.340 -0.001 0.000 0.290 263 L C -0.488 176.290 176.870 -0.154 0.000 1.044 263 L CA -0.240 54.436 54.840 -0.273 0.000 0.810 263 L CB 1.442 43.123 42.059 -0.631 0.000 1.193 263 L HN -0.047 nan 8.230 nan 0.000 0.425 264 S N 1.941 117.690 115.700 0.081 0.000 2.550 264 S HA 0.494 4.964 4.470 -0.001 0.000 0.270 264 S C -1.735 173.071 174.600 0.342 0.000 1.145 264 S CA -0.647 57.688 58.200 0.226 0.000 0.852 264 S CB 2.108 65.355 63.200 0.078 0.000 1.119 264 S HN 0.408 nan 8.310 nan 0.000 0.465 265 Y N 1.809 122.224 120.300 0.191 0.000 2.333 265 Y HA 0.428 4.978 4.550 -0.001 0.000 0.324 265 Y C 0.867 176.796 175.900 0.049 0.000 1.033 265 Y CA -0.651 57.509 58.100 0.100 0.000 1.224 265 Y CB 1.200 39.689 38.460 0.048 0.000 1.120 265 Y HN 0.783 nan 8.280 nan 0.000 0.457 266 T N 0.649 114.915 114.554 -0.481 0.000 3.040 266 T HA 0.347 4.696 4.350 -0.001 0.000 0.250 266 T C 0.990 175.389 174.700 -0.502 0.000 1.058 266 T CA 0.355 62.237 62.100 -0.363 0.000 0.988 266 T CB -0.012 68.742 68.868 -0.189 0.000 0.993 266 T HN 0.708 nan 8.240 nan 0.000 0.519 267 G N 0.704 108.917 108.800 -0.979 0.000 2.570 267 G HA2 0.462 4.422 3.960 -0.001 0.000 0.276 267 G HA3 0.462 4.422 3.960 -0.001 0.000 0.276 267 G C -0.511 174.198 174.900 -0.318 0.000 1.346 267 G CA -0.706 44.029 45.100 -0.608 0.000 1.034 267 G HN 0.472 nan 8.290 nan 0.000 0.512 268 E N -1.653 118.504 120.200 -0.072 0.000 2.283 268 E HA 0.358 4.708 4.350 -0.001 0.000 0.267 268 E C -0.265 176.403 176.600 0.115 0.000 1.045 268 E CA -0.691 55.721 56.400 0.020 0.000 0.884 268 E CB 1.850 31.544 29.700 -0.010 0.000 1.106 268 E HN 0.111 nan 8.360 nan 0.000 0.408 269 V N 2.442 122.385 119.914 0.049 0.000 2.740 269 V HA 0.022 4.141 4.120 -0.001 0.000 0.303 269 V C 0.177 176.216 176.094 -0.092 0.000 1.054 269 V CA 0.438 62.716 62.300 -0.036 0.000 1.106 269 V CB 0.551 32.331 31.823 -0.072 0.000 0.957 269 V HN 0.559 nan 8.190 nan 0.000 0.486 270 K N 2.593 122.870 120.400 -0.206 0.000 2.221 270 K HA 0.760 5.079 4.320 -0.001 0.000 0.243 270 K C -0.182 176.352 176.600 -0.110 0.000 0.968 270 K CA -0.657 55.525 56.287 -0.174 0.000 0.846 270 K CB 1.686 34.029 32.500 -0.263 0.000 1.141 270 K HN 0.774 nan 8.250 nan 0.000 0.434 271 A N 1.915 124.721 122.820 -0.023 0.000 2.511 271 A HA 0.090 4.409 4.320 -0.001 0.000 0.242 271 A C -0.202 177.450 177.584 0.112 0.000 1.069 271 A CA 0.090 52.137 52.037 0.017 0.000 0.763 271 A CB 0.018 19.030 19.000 0.020 0.000 1.001 271 A HN 0.642 nan 8.150 nan 0.000 0.498 272 R N 2.501 123.025 120.500 0.040 0.000 2.441 272 R HA 0.375 4.715 4.340 -0.001 0.000 0.284 272 R C -1.805 174.520 176.300 0.043 0.000 1.070 272 R CA -1.148 54.961 56.100 0.014 0.000 1.047 272 R CB 0.192 30.450 30.300 -0.070 0.000 1.016 272 R HN 0.701 nan 8.270 nan 0.000 0.477 273 P HA 0.163 nan 4.420 nan 0.000 0.289 273 P C -0.817 176.532 177.300 0.082 0.000 1.299 273 P CA -0.531 62.618 63.100 0.081 0.000 0.766 273 P CB 0.456 32.223 31.700 0.111 0.000 1.226 274 A N 0.316 123.184 122.820 0.080 0.000 2.366 274 A HA 0.223 4.543 4.320 -0.001 0.000 0.249 274 A C 0.550 178.189 177.584 0.091 0.000 1.084 274 A CA -0.400 51.682 52.037 0.074 0.000 0.794 274 A CB -0.191 18.848 19.000 0.065 0.000 1.034 274 A HN 0.445 nan 8.150 nan 0.000 0.491 275 R N 0.301 120.853 120.500 0.086 0.000 2.590 275 R HA 0.195 4.534 4.340 -0.001 0.000 0.274 275 R C -0.053 176.319 176.300 0.119 0.000 1.061 275 R CA -0.045 56.114 56.100 0.099 0.000 1.081 275 R CB 0.474 30.826 30.300 0.086 0.000 0.984 275 R HN 0.713 nan 8.270 nan 0.000 0.448 276 I N 2.376 123.034 120.570 0.146 0.000 2.529 276 I HA -0.009 4.161 4.170 -0.001 0.000 0.284 276 I C 0.737 176.980 176.117 0.211 0.000 1.082 276 I CA 0.223 61.627 61.300 0.174 0.000 1.406 276 I CB 0.968 39.094 38.000 0.211 0.000 1.405 276 I HN 0.729 nan 8.210 nan 0.000 0.548 277 T N 1.880 116.512 114.554 0.131 0.000 2.862 277 T HA 0.194 4.544 4.350 -0.001 0.000 0.276 277 T C 0.916 175.510 174.700 -0.177 0.000 0.974 277 T CA -0.491 61.649 62.100 0.066 0.000 0.966 277 T CB 1.434 70.316 68.868 0.023 0.000 1.072 277 T HN 0.761 nan 8.240 nan 0.000 0.538 278 E N 0.399 120.298 120.200 -0.502 0.000 2.058 278 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 278 E C 2.152 178.481 176.600 -0.451 0.000 0.997 278 E CA 1.552 57.278 56.400 -1.125 0.000 0.801 278 E CB -0.311 28.787 29.700 -1.003 0.000 0.746 278 E HN 0.680 nan 8.360 nan 0.000 0.450 279 S N 0.752 116.324 115.700 -0.213 0.000 2.359 279 S HA -0.205 4.264 4.470 -0.001 0.000 0.224 279 S C 1.740 176.358 174.600 0.030 0.000 1.035 279 S CA 1.633 59.793 58.200 -0.068 0.000 1.018 279 S CB -0.323 62.851 63.200 -0.043 0.000 0.876 279 S HN 0.369 nan 8.310 nan 0.000 0.448 280 E N 0.286 120.510 120.200 0.041 0.000 2.072 280 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 280 E C 1.841 178.537 176.600 0.160 0.000 0.985 280 E CA 1.062 57.541 56.400 0.131 0.000 0.801 280 E CB -0.286 29.483 29.700 0.115 0.000 0.750 280 E HN 0.563 nan 8.360 nan 0.000 0.452 281 F N 1.841 121.760 119.950 -0.051 0.000 2.095 281 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 281 F C 1.940 177.744 175.800 0.006 0.000 1.104 281 F CA 1.380 59.367 58.000 -0.022 0.000 1.232 281 F CB -0.190 38.739 39.000 -0.118 0.000 0.987 281 F HN -0.107 nan 8.300 nan 0.000 0.475 282 L N -0.540 120.652 121.223 -0.051 0.000 2.046 282 L HA -0.263 4.076 4.340 -0.001 0.000 0.208 282 L C 2.582 179.393 176.870 -0.097 0.000 1.077 282 L CA 1.638 56.417 54.840 -0.102 0.000 0.747 282 L CB -1.062 41.002 42.059 0.008 0.000 0.896 282 L HN 0.524 nan 8.230 nan 0.000 0.432 283 W N 1.309 122.541 121.300 -0.113 0.000 2.333 283 W HA -0.242 4.417 4.660 -0.001 0.000 0.316 283 W C 2.340 178.796 176.519 -0.104 0.000 1.215 283 W CA 1.757 59.049 57.345 -0.088 0.000 1.278 283 W CB -0.239 29.186 29.460 -0.059 0.000 1.154 283 W HN 0.267 nan 8.180 nan 0.000 0.486 284 Q N -1.032 118.655 119.800 -0.188 0.000 2.079 284 Q HA -0.288 4.051 4.340 -0.001 0.000 0.200 284 Q C 2.117 177.929 176.000 -0.313 0.000 0.974 284 Q CA 2.053 57.722 55.803 -0.223 0.000 0.840 284 Q CB -0.683 28.055 28.738 0.001 0.000 0.898 284 Q HN 0.431 nan 8.270 nan 0.000 0.430 285 H N 1.123 119.903 119.070 -0.484 0.000 2.353 285 H HA -0.027 4.529 4.556 -0.001 0.000 0.300 285 H C 1.551 176.643 175.328 -0.394 0.000 1.090 285 H CA 1.523 57.278 56.048 -0.488 0.000 1.327 285 H CB 0.104 29.404 29.762 -0.771 0.000 1.383 285 H HN 0.151 nan 8.280 nan 0.000 0.508 286 N N 0.209 118.640 118.700 -0.449 0.000 2.550 286 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 286 N C 1.185 176.379 175.510 -0.526 0.000 1.110 286 N CA 0.371 53.145 53.050 -0.460 0.000 0.912 286 N CB 0.112 38.404 38.487 -0.324 0.000 0.968 286 N HN 0.537 nan 8.380 nan 0.000 0.448 287 Q N 0.412 119.854 119.800 -0.597 0.000 2.369 287 Q HA -0.033 4.306 4.340 -0.001 0.000 0.206 287 Q C -0.123 175.656 176.000 -0.368 0.000 0.963 287 Q CA 0.605 56.094 55.803 -0.524 0.000 0.894 287 Q CB -0.009 28.428 28.738 -0.501 0.000 0.965 287 Q HN 0.229 nan 8.270 nan 0.000 0.475 288 D N 0.293 120.446 120.400 -0.411 0.000 2.467 288 D HA 0.143 4.782 4.640 -0.001 0.000 0.220 288 D C -1.933 174.077 176.300 -0.483 0.000 1.103 288 D CA -2.242 51.521 54.000 -0.394 0.000 0.886 288 D CB 1.570 42.143 40.800 -0.379 0.000 1.025 288 D HN -0.129 nan 8.370 nan 0.000 0.514 289 P HA -0.179 nan 4.420 nan 0.000 0.216 289 P C 1.666 178.512 177.300 -0.756 0.000 1.153 289 P CA 0.905 63.757 63.100 -0.413 0.000 0.858 289 P CB 0.110 31.698 31.700 -0.187 0.000 0.789 290 M N -0.284 118.502 119.600 -1.356 0.000 2.086 290 M HA -0.119 4.360 4.480 -0.001 0.000 0.261 290 M C 1.927 177.601 176.300 -1.043 0.000 1.067 290 M CA 2.353 56.465 55.300 -1.979 0.000 1.116 290 M CB -1.262 30.245 32.600 -1.821 0.000 1.348 290 M HN -0.107 nan 8.290 nan 0.000 0.407 291 A N -0.106 122.293 122.820 -0.701 0.000 1.902 291 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 291 A C 2.226 179.523 177.584 -0.478 0.000 1.181 291 A CA 1.981 53.728 52.037 -0.482 0.000 0.623 291 A CB -1.160 17.602 19.000 -0.397 0.000 0.818 291 A HN 0.416 nan 8.150 nan 0.000 0.443 292 V N 0.672 120.258 119.914 -0.546 0.000 2.255 292 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 292 V C 2.247 178.212 176.094 -0.216 0.000 1.051 292 V CA 2.479 64.584 62.300 -0.325 0.000 1.018 292 V CB -0.928 30.712 31.823 -0.304 0.000 0.641 292 V HN 0.526 nan 8.190 nan 0.000 0.445 293 D N -0.173 120.060 120.400 -0.280 0.000 2.078 293 D HA -0.125 4.515 4.640 -0.001 0.000 0.193 293 D C 2.281 178.429 176.300 -0.253 0.000 0.990 293 D CA 1.039 54.934 54.000 -0.175 0.000 0.827 293 D CB -0.351 40.436 40.800 -0.023 0.000 0.975 293 D HN 0.229 nan 8.370 nan 0.000 0.451 294 K N 0.319 120.415 120.400 -0.507 0.000 2.063 294 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 294 K C 2.111 178.343 176.600 -0.614 0.000 1.048 294 K CA 0.331 56.149 56.287 -0.782 0.000 0.928 294 K CB -0.755 30.758 32.500 -1.645 0.000 0.713 294 K HN 0.163 nan 8.250 nan 0.000 0.442 295 L N 1.098 122.094 121.223 -0.379 0.000 1.994 295 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 295 L C 2.222 179.087 176.870 -0.007 0.000 1.071 295 L CA 2.212 57.060 54.840 0.014 0.000 0.745 295 L CB -1.047 41.129 42.059 0.195 0.000 0.892 295 L HN 0.153 nan 8.230 nan 0.000 0.431 296 A N -0.796 122.030 122.820 0.010 0.000 1.908 296 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 296 A C 2.349 179.931 177.584 -0.002 0.000 1.181 296 A CA 1.939 54.010 52.037 0.057 0.000 0.627 296 A CB -0.843 18.187 19.000 0.051 0.000 0.818 296 A HN 0.672 nan 8.150 nan 0.000 0.445 297 E N -0.554 119.607 120.200 -0.066 0.000 2.077 297 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 297 E C 2.093 178.622 176.600 -0.120 0.000 0.989 297 E CA 1.073 57.427 56.400 -0.076 0.000 0.800 297 E CB -0.476 29.170 29.700 -0.090 0.000 0.746 297 E HN 0.492 nan 8.360 nan 0.000 0.452 298 G N 1.427 110.118 108.800 -0.181 0.000 2.440 298 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 298 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 298 G C 1.611 176.273 174.900 -0.396 0.000 1.154 298 G CA 0.981 45.874 45.100 -0.345 0.000 0.767 298 G HN 0.271 nan 8.290 nan 0.000 0.552 299 I N -0.108 120.357 120.570 -0.176 0.000 2.226 299 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 299 I C 3.049 179.174 176.117 0.013 0.000 1.100 299 I CA 0.904 62.168 61.300 -0.059 0.000 1.374 299 I CB -0.240 37.740 38.000 -0.033 0.000 1.057 299 I HN 0.094 nan 8.210 nan 0.000 0.413 300 R N 0.975 121.480 120.500 0.009 0.000 2.080 300 R HA -0.179 4.161 4.340 -0.001 0.000 0.236 300 R C 2.369 178.700 176.300 0.051 0.000 1.137 300 R CA 1.558 57.683 56.100 0.042 0.000 0.943 300 R CB -0.229 30.088 30.300 0.028 0.000 0.846 300 R HN 0.331 nan 8.270 nan 0.000 0.431 301 K N -0.309 120.096 120.400 0.008 0.000 2.032 301 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 301 K C 2.005 178.730 176.600 0.208 0.000 1.048 301 K CA 1.379 57.700 56.287 0.057 0.000 0.927 301 K CB -0.216 32.279 32.500 -0.009 0.000 0.712 301 K HN 0.067 nan 8.250 nan 0.000 0.441 302 F N 1.020 120.997 119.950 0.045 0.000 2.171 302 F HA -0.112 4.414 4.527 -0.001 0.000 0.300 302 F C 2.513 178.333 175.800 0.033 0.000 1.090 302 F CA 0.699 58.724 58.000 0.041 0.000 1.293 302 F CB -1.152 37.868 39.000 0.034 0.000 1.013 302 F HN 0.035 nan 8.300 nan 0.000 0.486 303 A N 0.334 123.290 122.820 0.226 0.000 1.898 303 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 303 A C 2.358 180.007 177.584 0.108 0.000 1.181 303 A CA 1.447 53.565 52.037 0.135 0.000 0.620 303 A CB -1.016 18.049 19.000 0.108 0.000 0.819 303 A HN 0.326 nan 8.150 nan 0.000 0.442 304 I N -0.019 120.616 120.570 0.109 0.000 2.179 304 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 304 I C 1.787 177.955 176.117 0.086 0.000 1.088 304 I CA 1.550 62.902 61.300 0.086 0.000 1.357 304 I CB -0.467 37.581 38.000 0.080 0.000 1.051 304 I HN 0.244 nan 8.210 nan 0.000 0.409 305 D N 0.177 120.644 120.400 0.112 0.000 2.178 305 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 305 D C 2.075 178.410 176.300 0.059 0.000 0.980 305 D CA 1.053 55.107 54.000 0.091 0.000 0.842 305 D CB -0.205 40.665 40.800 0.117 0.000 0.948 305 D HN 0.282 nan 8.370 nan 0.000 0.472 306 Q N 1.074 120.910 119.800 0.060 0.000 2.050 306 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 306 Q C 1.760 177.782 176.000 0.037 0.000 0.980 306 Q CA 1.519 57.343 55.803 0.036 0.000 0.840 306 Q CB -0.086 28.676 28.738 0.040 0.000 0.898 306 Q HN 0.296 nan 8.270 nan 0.000 0.424 307 E N -0.266 119.961 120.200 0.045 0.000 2.110 307 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 307 E C 1.933 178.555 176.600 0.036 0.000 0.988 307 E CA 1.153 57.577 56.400 0.039 0.000 0.804 307 E CB 0.000 29.726 29.700 0.043 0.000 0.745 307 E HN 0.278 nan 8.360 nan 0.000 0.458 308 K N 0.555 120.979 120.400 0.040 0.000 2.097 308 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 308 K C 2.209 178.828 176.600 0.032 0.000 1.049 308 K CA 0.699 57.008 56.287 0.037 0.000 0.933 308 K CB -0.098 32.427 32.500 0.042 0.000 0.717 308 K HN 0.157 nan 8.250 nan 0.000 0.442 309 L N 1.368 122.610 121.223 0.030 0.000 2.027 309 L HA -0.209 4.130 4.340 -0.001 0.000 0.206 309 L C 2.068 178.952 176.870 0.024 0.000 1.074 309 L CA 1.616 56.471 54.840 0.025 0.000 0.745 309 L CB -0.184 41.886 42.059 0.018 0.000 0.898 309 L HN 0.273 nan 8.230 nan 0.000 0.433 310 E N -0.496 119.719 120.200 0.024 0.000 2.118 310 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 310 E C 2.120 178.735 176.600 0.024 0.000 0.992 310 E CA 0.817 57.231 56.400 0.024 0.000 0.804 310 E CB 0.066 29.780 29.700 0.024 0.000 0.741 310 E HN 0.246 nan 8.360 nan 0.000 0.458 311 K N 0.894 121.309 120.400 0.025 0.000 1.991 311 K HA -0.163 4.157 4.320 -0.001 0.000 0.212 311 K C 2.108 178.721 176.600 0.022 0.000 1.049 311 K CA 1.254 57.555 56.287 0.023 0.000 0.932 311 K CB -0.475 32.040 32.500 0.024 0.000 0.717 311 K HN 0.177 nan 8.250 nan 0.000 0.441 312 M N 0.492 120.107 119.600 0.024 0.000 2.073 312 M HA -0.226 4.253 4.480 -0.001 0.000 0.258 312 M C 1.881 178.196 176.300 0.024 0.000 1.070 312 M CA 1.658 56.973 55.300 0.024 0.000 1.103 312 M CB -0.112 32.504 32.600 0.027 0.000 1.321 312 M HN 0.008 nan 8.290 nan 0.000 0.405 313 I N 0.538 121.122 120.570 0.024 0.000 2.208 313 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 313 I C 2.666 178.797 176.117 0.023 0.000 1.097 313 I CA 1.737 63.052 61.300 0.025 0.000 1.363 313 I CB -2.338 35.678 38.000 0.026 0.000 1.051 313 I HN 0.475 nan 8.210 nan 0.000 0.413 314 G N 0.909 109.722 108.800 0.021 0.000 2.469 314 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 314 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 314 G C 1.192 176.102 174.900 0.017 0.000 1.150 314 G CA 0.831 45.942 45.100 0.018 0.000 0.763 314 G HN 0.346 nan 8.290 nan 0.000 0.561 315 D N 0.176 120.587 120.400 0.017 0.000 2.350 315 D HA -0.004 4.635 4.640 -0.001 0.000 0.216 315 D C 2.134 178.443 176.300 0.016 0.000 0.968 315 D CA 0.398 54.408 54.000 0.016 0.000 0.894 315 D CB 0.068 40.878 40.800 0.016 0.000 0.909 315 D HN 0.347 nan 8.370 nan 0.000 0.520 316 L N -0.252 120.981 121.223 0.018 0.000 2.640 316 L HA 0.205 4.544 4.340 -0.001 0.000 0.230 316 L C 0.864 177.743 176.870 0.016 0.000 1.123 316 L CA -0.051 54.799 54.840 0.018 0.000 0.900 316 L CB 0.297 42.369 42.059 0.022 0.000 1.146 316 L HN -0.117 nan 8.230 nan 0.000 0.484 317 L N 0.000 121.232 121.223 0.014 0.000 2.949 317 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 317 L CA 0.000 54.846 54.840 0.011 0.000 0.813 317 L CB 0.000 42.065 42.059 0.010 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502