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 3ifa_1_D DATA FIRST_RESID 9 DATA SEQUENCE DMLTLTRYVM EKGRQAKGTG ELTQLLNSML TAIKAISSAV RKAGLAHLYG DATA SEQUENCE IAGSVNVXXX XVKKLDVLSN SLVINMLQSS YSTCVLVSEE NKDAIITAKE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LASIGTIFAI YRKTSXXEPS EKDALQCGRN DATA SEQUENCE IVAAGYALYG SATLVALSTG QGVDLFMLDP ALGEFVLVEK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKY FDAATTEYVQ KKKFPEDGSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANQ KSPKGKLRLL YECNPVAYII EQAGGLATTG TQPVLDVKPE DATA SEQUENCE AIHQRVPLIL GSPEDVQEYL TCVQKNQA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.353 176.300 0.089 0.000 2.045 9 D CA 0.000 54.043 54.000 0.072 0.000 0.868 9 D CB 0.000 40.850 40.800 0.083 0.000 0.688 10 M N 0.742 120.426 119.600 0.139 0.000 2.394 10 M HA 0.142 4.622 4.480 0.000 0.000 0.264 10 M C 1.943 178.331 176.300 0.146 0.000 1.073 10 M CA 0.727 56.115 55.300 0.148 0.000 1.111 10 M CB -0.439 32.287 32.600 0.210 0.000 1.401 10 M HN 0.559 nan 8.290 nan 0.000 0.448 11 L N -0.699 120.610 121.223 0.143 0.000 3.153 11 L HA -0.259 4.081 4.340 0.000 0.000 0.369 11 L C 0.547 177.510 176.870 0.154 0.000 3.110 11 L CA 2.437 57.343 54.840 0.109 0.000 2.423 11 L CB -2.017 40.088 42.059 0.076 0.000 2.474 11 L HN 0.494 nan 8.230 nan 0.000 0.797 12 T N -1.380 113.275 114.554 0.168 0.000 2.928 12 T HA 0.460 4.810 4.350 0.000 0.000 0.284 12 T C 1.073 175.906 174.700 0.223 0.000 1.008 12 T CA -0.036 62.175 62.100 0.185 0.000 1.057 12 T CB 2.057 70.997 68.868 0.121 0.000 1.018 12 T HN 0.314 nan 8.240 nan 0.000 0.493 13 L N 2.368 123.689 121.223 0.164 0.000 2.042 13 L HA -0.020 4.320 4.340 0.000 0.000 0.210 13 L C 2.612 179.470 176.870 -0.021 0.000 1.076 13 L CA 2.168 56.942 54.840 -0.111 0.000 0.749 13 L CB -1.580 40.207 42.059 -0.453 0.000 0.893 13 L HN 0.991 nan 8.230 nan 0.000 0.432 14 T N -0.455 114.113 114.554 0.023 0.000 2.684 14 T HA -0.200 4.150 4.350 0.000 0.000 0.267 14 T C 2.019 176.744 174.700 0.041 0.000 1.036 14 T CA 1.674 63.783 62.100 0.016 0.000 1.148 14 T CB -0.178 68.704 68.868 0.023 0.000 0.863 14 T HN 0.362 nan 8.240 nan 0.000 0.436 15 R N -0.593 119.956 120.500 0.081 0.000 2.073 15 R HA -0.004 4.336 4.340 0.000 0.000 0.229 15 R C 2.322 178.685 176.300 0.105 0.000 1.120 15 R CA 1.046 57.194 56.100 0.080 0.000 0.967 15 R CB -0.469 29.882 30.300 0.086 0.000 0.862 15 R HN 0.452 nan 8.270 nan 0.000 0.436 16 Y N 1.330 121.659 120.300 0.048 0.000 2.128 16 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 16 Y C 2.179 178.095 175.900 0.026 0.000 1.154 16 Y CA 1.472 59.617 58.100 0.075 0.000 1.149 16 Y CB -0.188 38.391 38.460 0.199 0.000 0.976 16 Y HN -0.245 nan 8.280 nan 0.000 0.505 17 V N 0.137 120.125 119.914 0.123 0.000 2.407 17 V HA -0.329 3.791 4.120 0.000 0.000 0.248 17 V C 2.318 178.381 176.094 -0.052 0.000 1.055 17 V CA 2.046 64.351 62.300 0.008 0.000 1.049 17 V CB -0.656 31.149 31.823 -0.030 0.000 0.662 17 V HN 0.549 nan 8.190 nan 0.000 0.455 18 M N 0.298 119.877 119.600 -0.035 0.000 2.132 18 M HA -0.113 4.367 4.480 0.000 0.000 0.263 18 M C 1.903 178.167 176.300 -0.061 0.000 1.065 18 M CA 1.865 57.141 55.300 -0.040 0.000 1.122 18 M CB -0.487 32.101 32.600 -0.020 0.000 1.365 18 M HN 0.222 nan 8.290 nan 0.000 0.411 19 E N 0.201 120.351 120.200 -0.085 0.000 2.072 19 E HA -0.135 4.215 4.350 0.000 0.000 0.191 19 E C 1.867 178.380 176.600 -0.145 0.000 0.985 19 E CA 1.304 57.638 56.400 -0.109 0.000 0.801 19 E CB -0.129 29.495 29.700 -0.126 0.000 0.750 19 E HN 0.355 nan 8.360 nan 0.000 0.452 20 K N -0.527 119.744 120.400 -0.216 0.000 2.147 20 K HA -0.051 4.269 4.320 0.000 0.000 0.205 20 K C 2.065 178.608 176.600 -0.095 0.000 1.049 20 K CA 1.154 57.329 56.287 -0.186 0.000 0.936 20 K CB -0.595 31.773 32.500 -0.220 0.000 0.722 20 K HN 0.275 nan 8.250 nan 0.000 0.446 21 G N 1.255 110.009 108.800 -0.077 0.000 2.408 21 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 21 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 21 G C 1.665 176.544 174.900 -0.035 0.000 1.150 21 G CA 0.290 45.362 45.100 -0.046 0.000 0.776 21 G HN 0.267 nan 8.290 nan 0.000 0.542 22 R N -0.024 120.451 120.500 -0.041 0.000 2.073 22 R HA -0.034 4.306 4.340 0.000 0.000 0.234 22 R C 2.789 179.071 176.300 -0.030 0.000 1.134 22 R CA 1.398 57.479 56.100 -0.031 0.000 0.952 22 R CB -0.411 29.869 30.300 -0.033 0.000 0.850 22 R HN 0.394 nan 8.270 nan 0.000 0.433 23 Q N 0.146 119.920 119.800 -0.044 0.000 2.077 23 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 23 Q C 1.957 177.943 176.000 -0.023 0.000 0.989 23 Q CA 1.864 57.645 55.803 -0.038 0.000 0.853 23 Q CB -0.168 28.536 28.738 -0.056 0.000 0.907 23 Q HN 0.392 nan 8.270 nan 0.000 0.418 24 A N 0.428 123.235 122.820 -0.021 0.000 2.235 24 A HA -0.029 4.291 4.320 0.000 0.000 0.208 24 A C 0.273 177.859 177.584 0.003 0.000 1.172 24 A CA 0.271 52.305 52.037 -0.005 0.000 0.786 24 A CB -0.098 18.902 19.000 0.000 0.000 0.804 24 A HN 0.331 nan 8.150 nan 0.000 0.479 25 K N -0.690 119.709 120.400 -0.002 0.000 3.077 25 K HA -0.171 4.149 4.320 0.000 0.000 0.264 25 K C 0.624 177.231 176.600 0.012 0.000 1.008 25 K CA 0.242 56.530 56.287 0.003 0.000 0.740 25 K CB -2.105 30.397 32.500 0.004 0.000 1.273 25 K HN 0.658 nan 8.250 nan 0.000 0.477 26 G N 0.322 109.130 108.800 0.013 0.000 2.569 26 G HA2 0.177 4.137 3.960 0.000 0.000 0.249 26 G HA3 0.177 4.137 3.960 0.000 0.000 0.249 26 G C 1.082 175.997 174.900 0.025 0.000 1.216 26 G CA 0.013 45.130 45.100 0.029 0.000 0.845 26 G HN 0.325 nan 8.290 nan 0.000 0.568 27 T N -2.320 112.258 114.554 0.039 0.000 3.160 27 T HA 0.311 4.661 4.350 0.000 0.000 0.257 27 T C 1.766 176.482 174.700 0.027 0.000 1.147 27 T CA 0.902 63.020 62.100 0.031 0.000 1.064 27 T CB -0.022 68.869 68.868 0.039 0.000 0.949 27 T HN 2.077 nan 8.240 nan 0.000 0.526 28 G N 1.008 109.823 108.800 0.025 0.000 2.175 28 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 28 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 28 G C 0.546 175.460 174.900 0.023 0.000 0.982 28 G CA 0.456 45.563 45.100 0.012 0.000 0.641 28 G HN 0.561 nan 8.290 nan 0.000 0.527 29 E N -0.367 119.873 120.200 0.067 0.000 2.047 29 E HA 0.100 4.450 4.350 0.000 0.000 0.191 29 E C 2.458 179.080 176.600 0.036 0.000 0.987 29 E CA 0.911 57.379 56.400 0.113 0.000 0.799 29 E CB -0.127 29.708 29.700 0.224 0.000 0.752 29 E HN 0.494 nan 8.360 nan 0.000 0.449 30 L N 0.638 121.832 121.223 -0.048 0.000 2.056 30 L HA -0.146 4.194 4.340 0.000 0.000 0.207 30 L C 2.316 179.074 176.870 -0.187 0.000 1.078 30 L CA 1.488 56.142 54.840 -0.310 0.000 0.749 30 L CB -0.455 41.401 42.059 -0.339 0.000 0.901 30 L HN 0.283 nan 8.230 nan 0.000 0.433 31 T N -0.579 113.914 114.554 -0.102 0.000 2.684 31 T HA -0.229 4.121 4.350 0.000 0.000 0.267 31 T C 1.831 176.482 174.700 -0.082 0.000 1.036 31 T CA 1.239 63.289 62.100 -0.083 0.000 1.148 31 T CB -0.105 68.731 68.868 -0.052 0.000 0.863 31 T HN 0.354 nan 8.240 nan 0.000 0.436 32 Q N 0.190 119.956 119.800 -0.056 0.000 2.124 32 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 32 Q C 2.388 178.344 176.000 -0.073 0.000 0.977 32 Q CA 0.891 56.668 55.803 -0.044 0.000 0.850 32 Q CB -0.576 28.160 28.738 -0.003 0.000 0.901 32 Q HN 0.367 nan 8.270 nan 0.000 0.429 33 L N 0.512 121.672 121.223 -0.105 0.000 2.027 33 L HA -0.127 4.213 4.340 0.000 0.000 0.206 33 L C 2.169 178.916 176.870 -0.205 0.000 1.074 33 L CA 1.450 56.201 54.840 -0.148 0.000 0.745 33 L CB -0.790 41.146 42.059 -0.205 0.000 0.898 33 L HN 0.137 nan 8.230 nan 0.000 0.433 34 L N -0.493 120.604 121.223 -0.211 0.000 2.017 34 L HA -0.246 4.094 4.340 0.000 0.000 0.208 34 L C 2.378 179.121 176.870 -0.211 0.000 1.073 34 L CA 1.296 55.998 54.840 -0.231 0.000 0.745 34 L CB -0.870 41.082 42.059 -0.180 0.000 0.894 34 L HN 0.351 nan 8.230 nan 0.000 0.432 35 N N -0.216 118.395 118.700 -0.149 0.000 2.091 35 N HA -0.184 4.556 4.740 0.000 0.000 0.193 35 N C 2.019 177.458 175.510 -0.119 0.000 1.021 35 N CA 1.794 54.775 53.050 -0.114 0.000 0.862 35 N CB -0.408 38.035 38.487 -0.075 0.000 1.018 35 N HN 0.219 nan 8.380 nan 0.000 0.429 36 S N 0.780 116.403 115.700 -0.129 0.000 2.356 36 S HA -0.120 4.350 4.470 0.000 0.000 0.223 36 S C 1.934 176.423 174.600 -0.184 0.000 1.032 36 S CA 1.113 59.236 58.200 -0.129 0.000 1.005 36 S CB -0.193 62.938 63.200 -0.116 0.000 0.867 36 S HN 0.281 nan 8.310 nan 0.000 0.449 37 M N 1.262 120.696 119.600 -0.277 0.000 2.132 37 M HA 0.022 4.502 4.480 0.000 0.000 0.263 37 M C 1.393 177.513 176.300 -0.301 0.000 1.065 37 M CA 1.306 56.372 55.300 -0.389 0.000 1.122 37 M CB -0.422 31.774 32.600 -0.673 0.000 1.365 37 M HN 0.137 nan 8.290 nan 0.000 0.411 38 L N -0.548 120.526 121.223 -0.250 0.000 2.201 38 L HA -0.082 4.258 4.340 0.000 0.000 0.212 38 L C 2.260 179.126 176.870 -0.007 0.000 1.105 38 L CA 1.585 56.337 54.840 -0.147 0.000 0.775 38 L CB -2.080 39.873 42.059 -0.176 0.000 0.913 38 L HN 0.330 nan 8.230 nan 0.000 0.440 39 T N -0.163 114.366 114.554 -0.042 0.000 2.812 39 T HA -0.085 4.265 4.350 0.000 0.000 0.264 39 T C 2.031 176.721 174.700 -0.017 0.000 1.042 39 T CA 1.165 63.258 62.100 -0.012 0.000 1.140 39 T CB -0.141 68.707 68.868 -0.033 0.000 0.870 39 T HN 0.379 nan 8.240 nan 0.000 0.445 40 A N 1.336 124.118 122.820 -0.063 0.000 1.908 40 A HA -0.079 4.241 4.320 0.000 0.000 0.218 40 A C 2.265 179.850 177.584 0.001 0.000 1.181 40 A CA 1.383 53.382 52.037 -0.064 0.000 0.627 40 A CB -0.867 18.051 19.000 -0.136 0.000 0.818 40 A HN 0.522 nan 8.150 nan 0.000 0.445 41 I N -0.565 120.031 120.570 0.044 0.000 2.226 41 I HA -0.285 3.885 4.170 0.000 0.000 0.245 41 I C 2.466 178.731 176.117 0.246 0.000 1.100 41 I CA 1.637 63.055 61.300 0.196 0.000 1.374 41 I CB -0.250 37.869 38.000 0.199 0.000 1.057 41 I HN 0.306 nan 8.210 nan 0.000 0.413 42 K N 0.737 121.255 120.400 0.197 0.000 2.097 42 K HA -0.138 4.182 4.320 0.000 0.000 0.206 42 K C 2.233 178.852 176.600 0.031 0.000 1.049 42 K CA 1.480 57.835 56.287 0.113 0.000 0.933 42 K CB -0.242 32.292 32.500 0.056 0.000 0.717 42 K HN 0.321 nan 8.250 nan 0.000 0.442 43 A N 1.351 124.178 122.820 0.011 0.000 1.930 43 A HA -0.103 4.217 4.320 0.000 0.000 0.217 43 A C 2.083 179.632 177.584 -0.058 0.000 1.175 43 A CA 1.098 53.120 52.037 -0.025 0.000 0.627 43 A CB -0.448 18.535 19.000 -0.028 0.000 0.815 43 A HN 0.150 nan 8.150 nan 0.000 0.443 44 I N -0.927 119.603 120.570 -0.067 0.000 2.252 44 I HA -0.196 3.974 4.170 0.000 0.000 0.245 44 I C 2.820 178.723 176.117 -0.356 0.000 1.102 44 I CA 1.385 62.579 61.300 -0.178 0.000 1.385 44 I CB -0.261 37.656 38.000 -0.138 0.000 1.064 44 I HN 0.395 nan 8.210 nan 0.000 0.414 45 S N -0.019 115.496 115.700 -0.308 0.000 2.359 45 S HA -0.262 4.208 4.470 0.000 0.000 0.224 45 S C 2.302 176.806 174.600 -0.160 0.000 1.035 45 S CA 2.167 60.195 58.200 -0.286 0.000 1.018 45 S CB -0.356 62.893 63.200 0.082 0.000 0.876 45 S HN 0.465 nan 8.310 nan 0.000 0.448 46 S N 0.625 116.266 115.700 -0.098 0.000 2.359 46 S HA -0.081 4.389 4.470 0.000 0.000 0.224 46 S C 2.090 176.646 174.600 -0.073 0.000 1.035 46 S CA 1.612 59.771 58.200 -0.067 0.000 1.018 46 S CB -0.834 62.337 63.200 -0.049 0.000 0.876 46 S HN 0.707 nan 8.310 nan 0.000 0.448 47 A N 0.657 123.421 122.820 -0.093 0.000 1.902 47 A HA 0.001 4.321 4.320 0.000 0.000 0.217 47 A C 2.352 179.882 177.584 -0.090 0.000 1.181 47 A CA 1.764 53.754 52.037 -0.079 0.000 0.623 47 A CB -1.034 17.919 19.000 -0.078 0.000 0.818 47 A HN 0.460 nan 8.150 nan 0.000 0.443 48 V N -0.207 119.612 119.914 -0.159 0.000 2.343 48 V HA -0.213 3.907 4.120 0.000 0.000 0.247 48 V C 2.472 178.521 176.094 -0.074 0.000 1.051 48 V CA 2.190 64.403 62.300 -0.146 0.000 1.036 48 V CB -0.782 30.869 31.823 -0.287 0.000 0.654 48 V HN 0.446 nan 8.190 nan 0.000 0.451 49 R N 0.094 120.553 120.500 -0.068 0.000 2.339 49 R HA 0.060 4.400 4.340 0.000 0.000 0.199 49 R C 0.620 176.909 176.300 -0.018 0.000 1.018 49 R CA 0.104 56.187 56.100 -0.028 0.000 1.036 49 R CB -0.237 30.051 30.300 -0.020 0.000 0.899 49 R HN 0.278 nan 8.270 nan 0.000 0.473 50 K N -1.759 118.630 120.400 -0.019 0.000 3.218 50 K HA -0.158 4.162 4.320 0.000 0.000 0.276 50 K C -0.582 176.024 176.600 0.010 0.000 1.173 50 K CA 0.880 57.168 56.287 0.001 0.000 0.812 50 K CB -2.660 29.842 32.500 0.004 0.000 1.275 50 K HN 0.330 nan 8.250 nan 0.000 0.504 51 A N 0.178 122.999 122.820 0.002 0.000 2.546 51 A HA 0.442 4.762 4.320 0.000 0.000 0.243 51 A C 1.630 179.235 177.584 0.036 0.000 1.063 51 A CA 1.396 53.441 52.037 0.012 0.000 0.757 51 A CB -0.054 18.943 19.000 -0.004 0.000 0.991 51 A HN 1.330 nan 8.150 nan 0.000 0.503 52 G N 1.203 110.047 108.800 0.073 0.000 2.176 52 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 52 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 52 G C 0.783 175.781 174.900 0.164 0.000 0.979 52 G CA 0.627 45.808 45.100 0.135 0.000 0.641 52 G HN 1.430 nan 8.290 nan 0.000 0.530 53 L N 1.083 122.376 121.223 0.117 0.000 2.079 53 L HA 0.285 4.625 4.340 0.000 0.000 0.210 53 L C 2.996 179.980 176.870 0.189 0.000 1.081 53 L CA 3.145 58.074 54.840 0.148 0.000 0.752 53 L CB -0.662 41.440 42.059 0.071 0.000 0.896 53 L HN 0.738 nan 8.230 nan 0.000 0.433 54 A N -1.649 121.223 122.820 0.087 0.000 1.978 54 A HA -0.252 4.068 4.320 0.000 0.000 0.220 54 A C 2.162 179.725 177.584 -0.035 0.000 1.170 54 A CA 1.744 53.788 52.037 0.011 0.000 0.636 54 A CB -0.925 18.025 19.000 -0.082 0.000 0.810 54 A HN 0.681 nan 8.150 nan 0.000 0.448 55 H N -0.483 118.634 119.070 0.078 0.000 2.389 55 H HA 0.001 4.557 4.556 0.000 0.000 0.299 55 H C 2.029 177.388 175.328 0.051 0.000 1.081 55 H CA 1.478 57.559 56.048 0.054 0.000 1.345 55 H CB -0.176 29.604 29.762 0.029 0.000 1.393 55 H HN 0.417 nan 8.280 nan 0.000 0.520 56 L N -0.043 121.283 121.223 0.172 0.000 2.083 56 L HA -0.201 4.139 4.340 0.000 0.000 0.209 56 L C 1.308 178.129 176.870 -0.081 0.000 1.083 56 L CA 1.139 56.005 54.840 0.043 0.000 0.752 56 L CB -0.336 41.752 42.059 0.049 0.000 0.899 56 L HN 0.240 nan 8.230 nan 0.000 0.433 57 Y N -0.136 120.162 120.300 -0.003 0.000 2.537 57 Y HA 0.242 4.792 4.550 0.000 0.000 0.303 57 Y C 1.469 177.352 175.900 -0.029 0.000 1.176 57 Y CA 0.265 58.356 58.100 -0.015 0.000 1.273 57 Y CB -0.052 38.397 38.460 -0.019 0.000 1.110 57 Y HN 0.235 nan 8.280 nan 0.000 0.518 58 G N 0.539 109.365 108.800 0.044 0.000 2.149 58 G HA2 -0.326 3.634 3.960 0.000 0.000 0.235 58 G HA3 -0.326 3.634 3.960 0.000 0.000 0.235 58 G C 1.137 176.029 174.900 -0.014 0.000 1.018 58 G CA 0.468 45.575 45.100 0.011 0.000 0.728 58 G HN 0.573 nan 8.290 nan 0.000 0.508 59 I N -0.248 120.280 120.570 -0.070 0.000 2.264 59 I HA 0.003 4.173 4.170 0.000 0.000 0.248 59 I C 2.393 178.457 176.117 -0.088 0.000 1.111 59 I CA 2.214 63.441 61.300 -0.122 0.000 1.382 59 I CB 0.023 37.864 38.000 -0.265 0.000 1.060 59 I HN 0.448 nan 8.210 nan 0.000 0.418 60 A N -0.414 122.369 122.820 -0.062 0.000 2.379 60 A HA 0.426 4.746 4.320 0.000 0.000 0.236 60 A C 1.462 179.058 177.584 0.021 0.000 1.272 60 A CA 0.511 52.556 52.037 0.013 0.000 0.886 60 A CB -0.287 18.776 19.000 0.104 0.000 0.962 60 A HN 0.680 nan 8.150 nan 0.000 0.504 61 G N -0.646 108.158 108.800 0.008 0.000 2.234 61 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 61 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 61 G C 0.524 175.429 174.900 0.009 0.000 0.997 61 G CA 0.487 45.592 45.100 0.008 0.000 0.623 61 G HN 1.754 nan 8.290 nan 0.000 0.514 62 S N 0.281 115.991 115.700 0.017 0.000 2.438 62 S HA 0.702 5.172 4.470 0.000 0.000 0.316 62 S C -0.134 174.464 174.600 -0.003 0.000 1.084 62 S CA -0.203 58.003 58.200 0.010 0.000 1.107 62 S CB 1.881 65.093 63.200 0.020 0.000 0.981 62 S HN 0.981 nan 8.310 nan 0.000 0.466 63 V N 4.822 124.721 119.914 -0.026 0.000 2.407 63 V HA 0.536 4.656 4.120 0.000 0.000 0.278 63 V C -0.015 176.029 176.094 -0.084 0.000 1.037 63 V CA -0.756 61.504 62.300 -0.067 0.000 0.900 63 V CB 1.210 32.991 31.823 -0.071 0.000 0.983 63 V HN 0.936 nan 8.190 nan 0.000 0.459 64 N N 4.059 122.685 118.700 -0.124 0.000 2.675 64 N HA 0.447 5.187 4.740 0.000 0.000 0.254 64 N C -0.948 174.460 175.510 -0.170 0.000 1.224 64 N CA -0.104 52.879 53.050 -0.112 0.000 0.777 64 N CB 1.684 40.134 38.487 -0.063 0.000 1.256 64 N HN 0.595 nan 8.380 nan 0.000 0.531 71 K N 1.652 122.061 120.400 0.015 0.000 2.097 71 K HA 0.104 4.424 4.320 0.000 0.000 0.205 71 K C 1.919 178.524 176.600 0.009 0.000 1.050 71 K CA 2.174 58.468 56.287 0.011 0.000 0.938 71 K CB -0.488 32.017 32.500 0.008 0.000 0.718 71 K HN 0.654 nan 8.250 nan 0.000 0.442 72 K N -0.257 120.148 120.400 0.007 0.000 2.057 72 K HA -0.096 4.224 4.320 0.000 0.000 0.207 72 K C 1.890 178.493 176.600 0.005 0.000 1.049 72 K CA 1.187 57.476 56.287 0.004 0.000 0.931 72 K CB -0.231 32.270 32.500 0.002 0.000 0.714 72 K HN 0.013 nan 8.250 nan 0.000 0.440 73 L N 1.260 122.486 121.223 0.006 0.000 2.141 73 L HA -0.175 4.165 4.340 0.000 0.000 0.209 73 L C 1.305 178.179 176.870 0.008 0.000 1.094 73 L CA 1.821 56.662 54.840 0.001 0.000 0.763 73 L CB -0.333 41.726 42.059 -0.000 0.000 0.908 73 L HN 0.160 nan 8.230 nan 0.000 0.437 74 D N -1.119 119.291 120.400 0.016 0.000 2.097 74 D HA -0.155 4.485 4.640 0.000 0.000 0.195 74 D C 2.344 178.660 176.300 0.027 0.000 0.989 74 D CA 1.562 55.577 54.000 0.025 0.000 0.827 74 D CB -0.260 40.553 40.800 0.021 0.000 0.966 74 D HN 0.188 nan 8.370 nan 0.000 0.456 75 V N 1.004 120.929 119.914 0.018 0.000 2.261 75 V HA -0.220 3.900 4.120 0.000 0.000 0.246 75 V C 2.502 178.606 176.094 0.017 0.000 1.047 75 V CA 1.182 63.492 62.300 0.017 0.000 1.015 75 V CB -0.493 31.336 31.823 0.009 0.000 0.642 75 V HN 0.142 nan 8.190 nan 0.000 0.446 76 L N 0.242 121.470 121.223 0.008 0.000 1.989 76 L HA -0.174 4.166 4.340 0.000 0.000 0.211 76 L C 2.552 179.424 176.870 0.002 0.000 1.071 76 L CA 2.434 57.274 54.840 0.000 0.000 0.749 76 L CB -0.838 41.215 42.059 -0.010 0.000 0.890 76 L HN 0.314 nan 8.230 nan 0.000 0.431 77 S N -0.262 115.443 115.700 0.009 0.000 2.368 77 S HA -0.210 4.260 4.470 0.000 0.000 0.225 77 S C 1.811 176.439 174.600 0.046 0.000 1.030 77 S CA 1.439 59.650 58.200 0.017 0.000 0.999 77 S CB -0.690 62.529 63.200 0.032 0.000 0.844 77 S HN 0.599 nan 8.310 nan 0.000 0.459 78 N N 1.426 120.173 118.700 0.078 0.000 2.069 78 N HA -0.077 4.663 4.740 0.000 0.000 0.191 78 N C 1.709 177.272 175.510 0.089 0.000 1.031 78 N CA 1.811 54.943 53.050 0.137 0.000 0.852 78 N CB -0.428 38.126 38.487 0.113 0.000 1.018 78 N HN 0.228 nan 8.380 nan 0.000 0.423 79 S N 0.032 115.758 115.700 0.043 0.000 2.383 79 S HA 0.004 4.474 4.470 0.000 0.000 0.227 79 S C 1.964 176.556 174.600 -0.012 0.000 1.026 79 S CA 0.603 58.814 58.200 0.018 0.000 0.981 79 S CB -0.274 62.930 63.200 0.008 0.000 0.818 79 S HN 0.288 nan 8.310 nan 0.000 0.472 80 L N 0.997 122.205 121.223 -0.024 0.000 1.990 80 L HA -0.150 4.190 4.340 0.000 0.000 0.213 80 L C 2.377 179.188 176.870 -0.098 0.000 1.072 80 L CA 1.189 55.998 54.840 -0.051 0.000 0.755 80 L CB -0.797 41.235 42.059 -0.046 0.000 0.889 80 L HN 0.205 nan 8.230 nan 0.000 0.432 81 V N -0.000 119.827 119.914 -0.145 0.000 2.295 81 V HA -0.300 3.820 4.120 0.000 0.000 0.246 81 V C 2.286 178.204 176.094 -0.293 0.000 1.049 81 V CA 1.939 64.040 62.300 -0.331 0.000 1.024 81 V CB -0.376 31.055 31.823 -0.653 0.000 0.648 81 V HN 0.318 nan 8.190 nan 0.000 0.447 82 I N 0.375 120.870 120.570 -0.126 0.000 2.179 82 I HA -0.231 3.939 4.170 0.000 0.000 0.242 82 I C 2.405 178.494 176.117 -0.046 0.000 1.088 82 I CA 1.623 62.912 61.300 -0.018 0.000 1.357 82 I CB -0.542 37.510 38.000 0.086 0.000 1.051 82 I HN 0.378 nan 8.210 nan 0.000 0.409 83 N N 0.364 119.036 118.700 -0.046 0.000 2.188 83 N HA -0.112 4.628 4.740 0.000 0.000 0.184 83 N C 1.884 177.359 175.510 -0.058 0.000 1.018 83 N CA 1.241 54.265 53.050 -0.043 0.000 0.858 83 N CB -0.095 38.374 38.487 -0.030 0.000 0.989 83 N HN 0.260 nan 8.380 nan 0.000 0.426 84 M N 0.966 120.517 119.600 -0.082 0.000 2.132 84 M HA -0.012 4.468 4.480 0.000 0.000 0.263 84 M C 2.247 178.490 176.300 -0.096 0.000 1.065 84 M CA 0.932 56.180 55.300 -0.087 0.000 1.122 84 M CB -1.057 31.477 32.600 -0.111 0.000 1.365 84 M HN 0.096 nan 8.290 nan 0.000 0.411 85 L N -0.673 120.473 121.223 -0.129 0.000 2.027 85 L HA -0.226 4.114 4.340 0.000 0.000 0.206 85 L C 2.571 179.402 176.870 -0.066 0.000 1.074 85 L CA 1.206 55.979 54.840 -0.111 0.000 0.745 85 L CB -0.720 41.259 42.059 -0.134 0.000 0.898 85 L HN 0.372 nan 8.230 nan 0.000 0.433 86 Q N -0.035 119.725 119.800 -0.066 0.000 2.050 86 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 86 Q C 2.298 178.215 176.000 -0.139 0.000 0.980 86 Q CA 1.987 57.737 55.803 -0.088 0.000 0.840 86 Q CB -0.163 28.529 28.738 -0.076 0.000 0.898 86 Q HN 0.572 nan 8.270 nan 0.000 0.424 87 S N 0.073 115.722 115.700 -0.085 0.000 2.603 87 S HA -0.066 4.404 4.470 0.000 0.000 0.229 87 S C 1.804 176.464 174.600 0.099 0.000 0.972 87 S CA 0.853 59.031 58.200 -0.037 0.000 0.935 87 S CB -0.174 63.036 63.200 0.017 0.000 0.769 87 S HN 0.357 nan 8.310 nan 0.000 0.536 88 S N 0.227 115.960 115.700 0.054 0.000 2.522 88 S HA -0.003 4.467 4.470 0.000 0.000 0.227 88 S C 0.732 175.493 174.600 0.268 0.000 0.986 88 S CA 0.241 58.512 58.200 0.119 0.000 0.929 88 S CB -1.174 62.043 63.200 0.029 0.000 0.769 88 S HN 0.617 nan 8.310 nan 0.000 0.529 89 Y N 0.565 120.869 120.300 0.006 0.000 4.753 89 Y HA -0.271 4.279 4.550 0.000 0.000 0.232 89 Y C 1.423 177.347 175.900 0.040 0.000 1.029 89 Y CA 0.705 58.816 58.100 0.018 0.000 1.996 89 Y CB -2.300 36.168 38.460 0.012 0.000 1.602 89 Y HN 0.394 nan 8.280 nan 0.000 0.621 90 S N -1.273 114.510 115.700 0.139 0.000 2.539 90 S HA 0.115 4.585 4.470 0.000 0.000 0.221 90 S C 0.790 175.502 174.600 0.187 0.000 0.987 90 S CA 0.423 58.731 58.200 0.180 0.000 0.929 90 S CB 0.465 63.772 63.200 0.178 0.000 0.832 90 S HN 0.513 nan 8.310 nan 0.000 0.492 91 T N -1.230 113.381 114.554 0.095 0.000 2.912 91 T HA 0.490 4.840 4.350 0.000 0.000 0.288 91 T C 0.912 175.636 174.700 0.041 0.000 1.030 91 T CA -0.551 61.604 62.100 0.092 0.000 1.020 91 T CB 1.533 70.441 68.868 0.067 0.000 1.056 91 T HN 0.247 nan 8.240 nan 0.000 0.480 92 C N 0.656 119.983 119.300 0.045 0.000 3.095 92 C HA 0.659 5.119 4.460 0.000 0.000 0.472 92 C C 0.064 175.070 174.990 0.026 0.000 1.348 92 C CA -0.361 58.668 59.018 0.019 0.000 2.206 92 C CB -0.677 27.066 27.740 0.004 0.000 3.088 92 C HN 0.674 nan 8.230 nan 0.000 0.599 93 V N 2.135 122.079 119.914 0.051 0.000 2.686 93 V HA 0.557 4.677 4.120 0.000 0.000 0.306 93 V C -0.909 175.241 176.094 0.094 0.000 1.065 93 V CA -0.235 62.097 62.300 0.052 0.000 0.894 93 V CB 1.887 33.729 31.823 0.032 0.000 1.004 93 V HN 0.385 nan 8.190 nan 0.000 0.424 94 L N 4.235 125.515 121.223 0.095 0.000 2.365 94 L HA 0.721 5.061 4.340 0.000 0.000 0.273 94 L C -0.851 176.044 176.870 0.043 0.000 1.000 94 L CA -0.920 54.014 54.840 0.156 0.000 0.819 94 L CB 2.251 44.469 42.059 0.266 0.000 1.284 94 L HN 0.348 nan 8.230 nan 0.000 0.418 95 V N 1.729 121.633 119.914 -0.017 0.000 2.417 95 V HA 0.399 4.519 4.120 0.000 0.000 0.291 95 V C -0.006 175.759 176.094 -0.548 0.000 1.024 95 V CA -0.269 61.933 62.300 -0.164 0.000 0.861 95 V CB 1.801 33.587 31.823 -0.062 0.000 0.985 95 V HN 0.807 nan 8.190 nan 0.000 0.436 96 S N 2.604 117.932 115.700 -0.620 0.000 2.501 96 S HA 0.305 4.775 4.470 0.000 0.000 0.301 96 S C 0.935 175.128 174.600 -0.679 0.000 1.096 96 S CA -0.515 57.091 58.200 -0.989 0.000 1.063 96 S CB 1.681 64.438 63.200 -0.738 0.000 1.042 96 S HN 0.867 nan 8.310 nan 0.000 0.494 97 E N 2.076 121.687 120.200 -0.981 0.000 2.171 97 E HA -0.163 4.187 4.350 0.000 0.000 0.197 97 E C 0.641 177.059 176.600 -0.303 0.000 0.997 97 E CA 1.315 57.247 56.400 -0.781 0.000 0.810 97 E CB 0.120 29.475 29.700 -0.575 0.000 0.738 97 E HN 0.665 nan 8.360 nan 0.000 0.467 98 E N 0.376 120.435 120.200 -0.235 0.000 2.442 98 E HA 0.058 4.408 4.350 0.000 0.000 0.195 98 E C 0.049 176.597 176.600 -0.086 0.000 1.030 98 E CA 0.139 56.468 56.400 -0.118 0.000 0.869 98 E CB 0.086 29.753 29.700 -0.054 0.000 0.857 98 E HN 0.233 nan 8.360 nan 0.000 0.505 99 N N 1.271 119.927 118.700 -0.073 0.000 2.407 99 N HA 0.061 4.801 4.740 0.000 0.000 0.277 99 N C 0.780 176.346 175.510 0.092 0.000 0.995 99 N CA -0.173 52.871 53.050 -0.011 0.000 0.903 99 N CB 2.355 40.834 38.487 -0.013 0.000 1.218 99 N HN -0.079 nan 8.380 nan 0.000 0.487 100 K N 1.234 121.671 120.400 0.061 0.000 2.077 100 K HA -0.159 4.161 4.320 0.000 0.000 0.213 100 K C -0.193 176.541 176.600 0.224 0.000 1.051 100 K CA 1.516 57.880 56.287 0.129 0.000 0.929 100 K CB 0.205 32.730 32.500 0.043 0.000 0.715 100 K HN 0.573 nan 8.250 nan 0.000 0.451 101 D N -0.960 119.503 120.400 0.105 0.000 2.272 101 D HA 0.275 4.915 4.640 0.000 0.000 0.247 101 D C -0.914 175.394 176.300 0.014 0.000 0.990 101 D CA -0.231 53.799 54.000 0.050 0.000 0.931 101 D CB 1.730 42.546 40.800 0.027 0.000 1.195 101 D HN 0.271 nan 8.370 nan 0.000 0.477 102 A N 1.115 123.925 122.820 -0.017 0.000 2.445 102 A HA 0.317 4.637 4.320 0.000 0.000 0.242 102 A C 0.168 177.749 177.584 -0.005 0.000 1.075 102 A CA 0.011 52.031 52.037 -0.027 0.000 0.777 102 A CB -0.037 18.943 19.000 -0.034 0.000 1.013 102 A HN 0.483 nan 8.150 nan 0.000 0.493 103 I N 2.276 122.849 120.570 0.006 0.000 2.312 103 I HA 0.226 4.396 4.170 0.000 0.000 0.290 103 I C -0.830 175.301 176.117 0.022 0.000 1.008 103 I CA -0.248 61.065 61.300 0.021 0.000 1.226 103 I CB 1.124 39.150 38.000 0.043 0.000 1.371 103 I HN 0.385 nan 8.210 nan 0.000 0.468 104 I N 5.844 126.421 120.570 0.010 0.000 2.312 104 I HA 0.136 4.306 4.170 0.000 0.000 0.291 104 I C 0.678 176.794 176.117 -0.002 0.000 1.031 104 I CA 0.205 61.508 61.300 0.005 0.000 1.293 104 I CB 1.036 39.035 38.000 -0.001 0.000 1.403 104 I HN 0.523 nan 8.210 nan 0.000 0.484 105 T N 5.897 120.447 114.554 -0.006 0.000 2.934 105 T HA 0.272 4.622 4.350 0.000 0.000 0.306 105 T C 0.588 175.265 174.700 -0.038 0.000 1.042 105 T CA -0.427 61.656 62.100 -0.029 0.000 1.145 105 T CB 0.396 69.241 68.868 -0.039 0.000 0.982 105 T HN 0.723 nan 8.240 nan 0.000 0.544 106 A N 2.849 125.637 122.820 -0.053 0.000 2.498 106 A HA 0.163 4.483 4.320 0.000 0.000 0.239 106 A C 1.678 179.232 177.584 -0.050 0.000 1.068 106 A CA -0.257 51.752 52.037 -0.047 0.000 0.766 106 A CB 0.004 18.974 19.000 -0.050 0.000 1.003 106 A HN 1.020 nan 8.150 nan 0.000 0.497 107 K N 1.225 121.609 120.400 -0.027 0.000 2.059 107 K HA -0.261 4.059 4.320 0.000 0.000 0.212 107 K C 1.400 177.995 176.600 -0.009 0.000 1.050 107 K CA 2.510 58.788 56.287 -0.014 0.000 0.927 107 K CB -0.220 32.278 32.500 -0.003 0.000 0.714 107 K HN 0.805 nan 8.250 nan 0.000 0.447 108 E N 0.409 120.606 120.200 -0.006 0.000 2.219 108 E HA -0.179 4.171 4.350 0.000 0.000 0.198 108 E C 1.193 177.801 176.600 0.013 0.000 0.998 108 E CA 1.469 57.888 56.400 0.030 0.000 0.818 108 E CB 0.008 29.731 29.700 0.038 0.000 0.741 108 E HN 0.324 nan 8.360 nan 0.000 0.477 109 K N -0.176 120.127 120.400 -0.162 0.000 2.387 109 K HA 0.192 4.512 4.320 0.000 0.000 0.203 109 K C 0.051 176.508 176.600 -0.239 0.000 1.030 109 K CA -0.325 55.668 56.287 -0.491 0.000 1.099 109 K CB 0.590 32.733 32.500 -0.594 0.000 0.863 109 K HN -0.105 nan 8.250 nan 0.000 0.529 110 R N 0.426 120.883 120.500 -0.072 0.000 2.389 110 R HA 0.157 4.497 4.340 0.000 0.000 0.295 110 R C 0.124 176.438 176.300 0.024 0.000 1.075 110 R CA 0.074 56.159 56.100 -0.025 0.000 1.005 110 R CB 0.715 31.008 30.300 -0.011 0.000 0.987 110 R HN 0.202 nan 8.270 nan 0.000 0.452 111 G N 1.694 110.513 108.800 0.031 0.000 3.217 111 G HA2 0.153 4.113 3.960 0.000 0.000 0.213 111 G HA3 0.153 4.113 3.960 0.000 0.000 0.213 111 G C -0.422 174.474 174.900 -0.007 0.000 1.294 111 G CA -0.506 44.624 45.100 0.049 0.000 0.987 111 G HN 0.639 nan 8.290 nan 0.000 0.584 112 K N -1.158 119.194 120.400 -0.079 0.000 2.358 112 K HA 0.270 4.590 4.320 0.000 0.000 0.200 112 K C -0.818 175.558 176.600 -0.373 0.000 1.030 112 K CA -0.165 55.971 56.287 -0.253 0.000 1.097 112 K CB 0.233 32.513 32.500 -0.366 0.000 0.862 112 K HN 0.319 nan 8.250 nan 0.000 0.534 113 Y N 0.921 121.245 120.300 0.040 0.000 2.387 113 Y HA 0.386 4.936 4.550 0.000 0.000 0.330 113 Y C -0.034 175.909 175.900 0.072 0.000 1.133 113 Y CA -1.069 57.064 58.100 0.056 0.000 1.152 113 Y CB 1.926 40.412 38.460 0.042 0.000 1.215 113 Y HN -0.296 nan 8.280 nan 0.000 0.466 114 V N 3.564 123.651 119.914 0.289 0.000 2.495 114 V HA 0.558 4.678 4.120 0.000 0.000 0.298 114 V C -0.873 175.400 176.094 0.298 0.000 1.031 114 V CA -0.888 61.554 62.300 0.235 0.000 0.871 114 V CB 1.648 33.586 31.823 0.191 0.000 0.988 114 V HN 0.503 nan 8.190 nan 0.000 0.432 115 V N 3.283 123.358 119.914 0.268 0.000 2.531 115 V HA 0.420 4.540 4.120 0.000 0.000 0.301 115 V C -0.340 175.973 176.094 0.364 0.000 1.034 115 V CA -0.517 61.972 62.300 0.315 0.000 0.865 115 V CB 1.744 33.726 31.823 0.265 0.000 0.995 115 V HN 0.952 nan 8.190 nan 0.000 0.424 116 C N 6.277 125.805 119.300 0.380 0.000 2.303 116 C HA 0.887 5.347 4.460 0.000 0.000 0.326 116 C C -0.221 175.021 174.990 0.420 0.000 1.285 116 C CA -0.733 58.477 59.018 0.319 0.000 1.675 116 C CB -0.425 27.512 27.740 0.328 0.000 2.289 116 C HN 0.860 nan 8.230 nan 0.000 0.512 117 F N 0.556 120.616 119.950 0.183 0.000 2.631 117 F HA 0.654 5.181 4.527 0.000 0.000 0.308 117 F C -1.119 174.677 175.800 -0.008 0.000 1.097 117 F CA -1.026 57.071 58.000 0.161 0.000 0.952 117 F CB 1.135 40.225 39.000 0.150 0.000 1.307 117 F HN 0.316 nan 8.300 nan 0.000 0.450 118 D N 3.763 124.320 120.400 0.263 0.000 2.461 118 D HA 0.387 5.027 4.640 0.000 0.000 0.240 118 D C -1.956 174.523 176.300 0.300 0.000 1.094 118 D CA -2.552 51.530 54.000 0.137 0.000 0.868 118 D CB 2.131 43.043 40.800 0.187 0.000 1.062 118 D HN 0.302 nan 8.370 nan 0.000 0.530 119 P HA -0.006 nan 4.420 nan 0.000 0.219 119 P C 0.329 177.764 177.300 0.224 0.000 1.150 119 P CA 0.240 63.530 63.100 0.316 0.000 0.814 119 P CB 0.915 32.806 31.700 0.319 0.000 0.787 120 L N 0.345 121.675 121.223 0.178 0.000 2.492 120 L HA 0.390 4.730 4.340 0.000 0.000 0.259 120 L C -1.118 175.833 176.870 0.135 0.000 1.229 120 L CA -0.725 54.214 54.840 0.166 0.000 0.903 120 L CB 0.722 42.849 42.059 0.113 0.000 1.114 120 L HN -0.300 nan 8.230 nan 0.000 0.494 121 D N 2.457 122.945 120.400 0.146 0.000 2.312 121 D HA 0.536 5.176 4.640 0.000 0.000 0.252 121 D C 1.154 177.509 176.300 0.092 0.000 1.150 121 D CA 1.394 55.461 54.000 0.111 0.000 0.870 121 D CB 1.402 42.266 40.800 0.105 0.000 1.153 121 D HN 0.782 nan 8.370 nan 0.000 0.457 122 G N 2.637 111.484 108.800 0.078 0.000 2.176 122 G HA2 -0.318 3.642 3.960 0.000 0.000 0.232 122 G HA3 -0.318 3.642 3.960 0.000 0.000 0.232 122 G C 1.141 176.081 174.900 0.066 0.000 0.986 122 G CA 0.809 45.948 45.100 0.066 0.000 0.643 122 G HN 0.656 nan 8.290 nan 0.000 0.522 123 S N 0.731 116.473 115.700 0.069 0.000 2.419 123 S HA -0.073 4.397 4.470 0.000 0.000 0.233 123 S C 2.575 177.204 174.600 0.049 0.000 1.016 123 S CA 1.915 60.150 58.200 0.059 0.000 0.974 123 S CB -0.463 62.770 63.200 0.055 0.000 0.786 123 S HN 1.819 nan 8.310 nan 0.000 0.492 124 S N 2.248 117.978 115.700 0.051 0.000 2.442 124 S HA -0.016 4.454 4.470 0.000 0.000 0.236 124 S C 1.197 175.826 174.600 0.049 0.000 1.007 124 S CA 0.898 59.128 58.200 0.049 0.000 0.965 124 S CB -0.581 62.652 63.200 0.056 0.000 0.773 124 S HN 0.561 nan 8.310 nan 0.000 0.504 125 N N 0.538 119.268 118.700 0.050 0.000 2.328 125 N HA 0.364 5.104 4.740 0.000 0.000 0.247 125 N C 0.746 176.281 175.510 0.041 0.000 1.165 125 N CA -0.051 53.027 53.050 0.046 0.000 0.873 125 N CB 0.292 38.807 38.487 0.047 0.000 1.125 125 N HN 0.457 nan 8.380 nan 0.000 0.513 126 I N 0.430 121.024 120.570 0.041 0.000 2.315 126 I HA -0.187 3.983 4.170 0.000 0.000 0.248 126 I C 1.064 177.202 176.117 0.034 0.000 1.117 126 I CA 1.237 62.560 61.300 0.038 0.000 1.404 126 I CB 0.319 38.341 38.000 0.036 0.000 1.071 126 I HN -0.024 nan 8.210 nan 0.000 0.419 127 D N 0.227 120.647 120.400 0.034 0.000 2.309 127 D HA -0.160 4.480 4.640 0.000 0.000 0.212 127 D C 1.901 178.218 176.300 0.028 0.000 0.968 127 D CA 1.360 55.380 54.000 0.032 0.000 0.882 127 D CB -0.186 40.635 40.800 0.034 0.000 0.918 127 D HN 0.564 nan 8.370 nan 0.000 0.503 128 C N -0.682 118.635 119.300 0.029 0.000 2.855 128 C HA 0.409 4.869 4.460 0.000 0.000 0.279 128 C C 1.452 176.457 174.990 0.024 0.000 1.270 128 C CA -0.540 58.493 59.018 0.025 0.000 1.702 128 C CB -1.195 26.561 27.740 0.026 0.000 1.949 128 C HN 0.340 nan 8.230 nan 0.000 0.618 129 L N -0.288 120.951 121.223 0.027 0.000 4.232 129 L HA -0.229 4.111 4.340 0.000 0.000 0.415 129 L C 1.142 178.032 176.870 0.032 0.000 1.168 129 L CA 0.360 55.217 54.840 0.028 0.000 0.966 129 L CB -2.416 39.656 42.059 0.022 0.000 2.052 129 L HN 0.691 nan 8.230 nan 0.000 0.887 130 A N -0.006 122.833 122.820 0.031 0.000 2.483 130 A HA 0.392 4.712 4.320 0.000 0.000 0.238 130 A C 1.102 178.710 177.584 0.041 0.000 1.070 130 A CA 0.609 52.663 52.037 0.028 0.000 0.770 130 A CB 0.243 19.254 19.000 0.019 0.000 1.008 130 A HN 0.299 nan 8.150 nan 0.000 0.497 131 S N 0.758 116.479 115.700 0.036 0.000 2.626 131 S HA 0.276 4.746 4.470 0.000 0.000 0.303 131 S C 0.425 175.055 174.600 0.051 0.000 1.256 131 S CA 0.780 59.009 58.200 0.048 0.000 1.069 131 S CB -0.583 62.630 63.200 0.023 0.000 0.807 131 S HN 0.663 nan 8.310 nan 0.000 0.500 132 I N -0.440 120.197 120.570 0.111 0.000 3.294 132 I HA 1.051 5.221 4.170 0.000 0.000 0.311 132 I C 0.211 176.426 176.117 0.162 0.000 1.111 132 I CA -1.288 60.092 61.300 0.133 0.000 0.976 132 I CB 2.019 40.115 38.000 0.159 0.000 1.260 132 I HN 0.625 nan 8.210 nan 0.000 0.474 133 G N 0.156 109.052 108.800 0.160 0.000 2.684 133 G HA2 0.620 4.580 3.960 0.000 0.000 0.290 133 G HA3 0.620 4.580 3.960 0.000 0.000 0.290 133 G C -1.679 173.326 174.900 0.175 0.000 1.425 133 G CA -0.484 44.630 45.100 0.022 0.000 0.822 133 G HN 0.672 nan 8.290 nan 0.000 0.482 134 T N 0.502 115.128 114.554 0.120 0.000 2.863 134 T HA 0.670 5.020 4.350 0.000 0.000 0.285 134 T C -0.466 174.383 174.700 0.248 0.000 1.009 134 T CA -0.179 62.069 62.100 0.247 0.000 0.989 134 T CB 1.219 70.275 68.868 0.313 0.000 1.004 134 T HN 0.409 nan 8.240 nan 0.000 0.455 135 I N 3.841 124.586 120.570 0.291 0.000 2.582 135 I HA 0.676 4.846 4.170 0.000 0.000 0.292 135 I C -1.176 175.154 176.117 0.356 0.000 1.066 135 I CA -1.167 60.280 61.300 0.244 0.000 1.053 135 I CB 1.822 39.933 38.000 0.184 0.000 1.241 135 I HN 0.677 nan 8.210 nan 0.000 0.421 136 F N 3.738 123.784 119.950 0.159 0.000 2.619 136 F HA 0.931 5.458 4.527 0.000 0.000 0.308 136 F C -1.115 174.725 175.800 0.067 0.000 1.097 136 F CA -0.926 57.167 58.000 0.155 0.000 0.953 136 F CB 1.458 40.514 39.000 0.093 0.000 1.287 136 F HN 0.426 nan 8.300 nan 0.000 0.446 137 A N 3.599 126.533 122.820 0.190 0.000 2.393 137 A HA 0.862 5.182 4.320 0.000 0.000 0.306 137 A C -1.407 176.200 177.584 0.039 0.000 1.050 137 A CA -0.794 51.223 52.037 -0.033 0.000 0.724 137 A CB 1.190 20.153 19.000 -0.062 0.000 1.248 137 A HN 0.809 nan 8.150 nan 0.000 0.424 138 I N 1.822 122.292 120.570 -0.167 0.000 2.433 138 I HA 0.474 4.644 4.170 0.000 0.000 0.292 138 I C -1.213 174.762 176.117 -0.237 0.000 1.001 138 I CA -0.456 60.812 61.300 -0.053 0.000 1.119 138 I CB 1.578 39.554 38.000 -0.040 0.000 1.289 138 I HN 0.675 nan 8.210 nan 0.000 0.438 139 Y N 3.917 124.305 120.300 0.146 0.000 2.524 139 Y HA 0.542 5.092 4.550 0.000 0.000 0.344 139 Y C 0.085 176.116 175.900 0.219 0.000 1.012 139 Y CA -0.862 57.319 58.100 0.135 0.000 1.068 139 Y CB 1.705 40.209 38.460 0.074 0.000 1.249 139 Y HN 0.423 nan 8.280 nan 0.000 0.468 140 R N 2.227 122.900 120.500 0.288 0.000 2.297 140 R HA 0.224 4.564 4.340 0.000 0.000 0.308 140 R C -0.419 175.893 176.300 0.020 0.000 1.029 140 R CA -0.746 55.373 56.100 0.032 0.000 0.929 140 R CB 0.696 30.989 30.300 -0.012 0.000 1.046 140 R HN 0.652 nan 8.270 nan 0.000 0.461 141 K N 3.580 123.938 120.400 -0.070 0.000 2.336 141 K HA 0.054 4.374 4.320 0.000 0.000 0.290 141 K C -1.065 175.506 176.600 -0.049 0.000 1.067 141 K CA 0.069 56.331 56.287 -0.041 0.000 0.962 141 K CB 0.430 32.898 32.500 -0.053 0.000 1.008 141 K HN 0.513 nan 8.250 nan 0.000 0.467 142 T N 2.663 117.205 114.554 -0.019 0.000 2.771 142 T HA 0.342 4.692 4.350 0.000 0.000 0.291 142 T C -0.587 174.102 174.700 -0.019 0.000 0.954 142 T CA -0.324 61.766 62.100 -0.016 0.000 1.045 142 T CB 0.960 69.830 68.868 0.003 0.000 0.917 142 T HN 0.889 nan 8.240 nan 0.000 0.484 147 P HA 0.241 nan 4.420 nan 0.000 0.280 147 P C -0.935 176.358 177.300 -0.012 0.000 1.244 147 P CA -0.081 63.011 63.100 -0.012 0.000 0.784 147 P CB 1.267 32.962 31.700 -0.009 0.000 0.913 148 S N -0.007 115.684 115.700 -0.015 0.000 2.656 148 S HA 0.238 4.708 4.470 0.000 0.000 0.273 148 S C 0.984 175.570 174.600 -0.023 0.000 1.168 148 S CA -0.720 57.469 58.200 -0.017 0.000 0.817 148 S CB 1.452 64.641 63.200 -0.019 0.000 1.146 148 S HN 0.373 nan 8.310 nan 0.000 0.475 149 E N 0.781 120.965 120.200 -0.027 0.000 2.147 149 E HA -0.211 4.139 4.350 0.000 0.000 0.199 149 E C 1.598 178.166 176.600 -0.053 0.000 1.005 149 E CA 1.619 57.994 56.400 -0.041 0.000 0.810 149 E CB -0.170 29.505 29.700 -0.042 0.000 0.736 149 E HN 0.551 nan 8.360 nan 0.000 0.460 150 K N 0.296 120.668 120.400 -0.047 0.000 2.160 150 K HA -0.192 4.128 4.320 0.000 0.000 0.206 150 K C 1.501 178.060 176.600 -0.069 0.000 1.047 150 K CA 1.455 57.710 56.287 -0.054 0.000 0.930 150 K CB -0.087 32.388 32.500 -0.041 0.000 0.720 150 K HN 0.259 nan 8.250 nan 0.000 0.450 151 D N 0.087 120.453 120.400 -0.058 0.000 2.309 151 D HA -0.115 4.525 4.640 0.000 0.000 0.212 151 D C 1.406 177.644 176.300 -0.104 0.000 0.968 151 D CA 0.724 54.686 54.000 -0.063 0.000 0.882 151 D CB 0.148 40.929 40.800 -0.032 0.000 0.918 151 D HN 0.215 nan 8.370 nan 0.000 0.503 152 A N 0.146 122.903 122.820 -0.106 0.000 2.218 152 A HA 0.106 4.426 4.320 0.000 0.000 0.209 152 A C 1.538 178.983 177.584 -0.232 0.000 1.168 152 A CA -0.037 51.912 52.037 -0.147 0.000 0.804 152 A CB -0.089 18.866 19.000 -0.076 0.000 0.834 152 A HN 0.144 nan 8.150 nan 0.000 0.482 153 L N 0.969 122.077 121.223 -0.192 0.000 3.035 153 L HA 0.196 4.536 4.340 0.000 0.000 0.232 153 L C -0.133 176.620 176.870 -0.195 0.000 1.341 153 L CA -0.161 54.576 54.840 -0.173 0.000 1.177 153 L CB -0.219 41.773 42.059 -0.110 0.000 1.555 153 L HN 0.396 nan 8.230 nan 0.000 0.473 154 Q N -0.472 119.130 119.800 -0.330 0.000 2.226 154 Q HA 0.357 4.697 4.340 0.000 0.000 0.256 154 Q C -0.386 175.492 176.000 -0.203 0.000 0.962 154 Q CA -0.835 54.801 55.803 -0.279 0.000 0.887 154 Q CB 2.467 30.970 28.738 -0.390 0.000 1.282 154 Q HN 0.294 nan 8.270 nan 0.000 0.449 155 C N 1.301 120.574 119.300 -0.045 0.000 2.679 155 C HA 0.041 4.501 4.460 0.000 0.000 0.417 155 C C 2.080 177.179 174.990 0.180 0.000 1.302 155 C CA 0.212 59.257 59.018 0.046 0.000 1.973 155 C CB -0.178 27.598 27.740 0.059 0.000 2.715 155 C HN 1.114 nan 8.230 nan 0.000 0.628 156 G N 1.964 110.888 108.800 0.206 0.000 2.485 156 G HA2 -0.197 3.763 3.960 0.000 0.000 0.221 156 G HA3 -0.197 3.763 3.960 0.000 0.000 0.221 156 G C 1.676 176.725 174.900 0.250 0.000 1.115 156 G CA 0.461 45.724 45.100 0.272 0.000 0.751 156 G HN 0.729 nan 8.290 nan 0.000 0.567 157 R N 0.605 121.223 120.500 0.197 0.000 2.159 157 R HA -0.034 4.306 4.340 0.000 0.000 0.237 157 R C 1.568 177.981 176.300 0.188 0.000 1.131 157 R CA 0.724 56.930 56.100 0.176 0.000 0.982 157 R CB -0.687 29.684 30.300 0.119 0.000 0.868 157 R HN 0.308 nan 8.270 nan 0.000 0.453 158 N N 0.449 119.290 118.700 0.235 0.000 2.461 158 N HA 0.056 4.796 4.740 0.000 0.000 0.188 158 N C 0.306 175.919 175.510 0.172 0.000 1.134 158 N CA 0.108 53.309 53.050 0.251 0.000 0.878 158 N CB 0.036 38.703 38.487 0.301 0.000 0.972 158 N HN 0.191 nan 8.380 nan 0.000 0.456 159 I N 1.032 121.556 120.570 -0.077 0.000 2.683 159 I HA -0.114 4.056 4.170 0.000 0.000 0.286 159 I C 1.717 177.633 176.117 -0.334 0.000 1.175 159 I CA -0.129 60.809 61.300 -0.604 0.000 1.429 159 I CB 0.930 38.373 38.000 -0.929 0.000 1.371 159 I HN -0.050 nan 8.210 nan 0.000 0.569 160 V N 4.190 123.925 119.914 -0.298 0.000 2.685 160 V HA 0.444 4.564 4.120 0.000 0.000 0.244 160 V C 0.714 176.711 176.094 -0.163 0.000 1.054 160 V CA 0.990 63.225 62.300 -0.108 0.000 1.076 160 V CB 0.063 31.913 31.823 0.046 0.000 0.725 160 V HN 0.769 nan 8.190 nan 0.000 0.467 161 A N -0.750 121.890 122.820 -0.300 0.000 2.594 161 A HA 0.972 5.292 4.320 0.000 0.000 0.295 161 A C -0.645 176.721 177.584 -0.362 0.000 1.071 161 A CA -0.077 51.811 52.037 -0.248 0.000 0.685 161 A CB 1.499 20.449 19.000 -0.082 0.000 1.285 161 A HN 1.800 nan 8.150 nan 0.000 0.405 162 A N -0.246 122.367 122.820 -0.346 0.000 2.609 162 A HA 1.029 5.349 4.320 0.000 0.000 0.291 162 A C -0.115 177.116 177.584 -0.589 0.000 1.096 162 A CA 0.010 51.748 52.037 -0.500 0.000 0.684 162 A CB 1.206 19.909 19.000 -0.496 0.000 1.282 162 A HN 2.699 nan 8.150 nan 0.000 0.412 163 G N -1.309 106.791 108.800 -1.166 0.000 2.428 163 G HA2 0.693 4.653 3.960 0.000 0.000 0.304 163 G HA3 0.693 4.653 3.960 0.000 0.000 0.304 163 G C -1.650 172.798 174.900 -0.753 0.000 1.303 163 G CA 0.302 44.884 45.100 -0.864 0.000 0.825 163 G HN 2.166 nan 8.290 nan 0.000 0.484 164 Y N -2.123 117.986 120.300 -0.319 0.000 2.597 164 Y HA 0.872 5.422 4.550 0.000 0.000 0.340 164 Y C -0.315 175.527 175.900 -0.096 0.000 1.097 164 Y CA -1.665 56.346 58.100 -0.149 0.000 1.037 164 Y CB 1.360 39.741 38.460 -0.132 0.000 1.305 164 Y HN 1.256 nan 8.280 nan 0.000 0.463 165 A N 2.633 125.525 122.820 0.121 0.000 2.318 165 A HA 0.709 5.029 4.320 0.000 0.000 0.324 165 A C -1.907 175.486 177.584 -0.319 0.000 1.170 165 A CA -0.685 51.276 52.037 -0.127 0.000 0.810 165 A CB 1.143 20.018 19.000 -0.209 0.000 1.198 165 A HN 0.839 nan 8.150 nan 0.000 0.484 166 L N 3.049 124.097 121.223 -0.292 0.000 2.280 166 L HA 0.588 4.928 4.340 0.000 0.000 0.287 166 L C -1.554 175.107 176.870 -0.348 0.000 1.023 166 L CA -0.402 54.248 54.840 -0.316 0.000 0.819 166 L CB 0.551 42.492 42.059 -0.197 0.000 1.212 166 L HN 0.567 nan 8.230 nan 0.000 0.420 167 Y N 5.351 125.682 120.300 0.052 0.000 2.802 167 Y HA 0.639 5.189 4.550 0.000 0.000 0.330 167 Y C 0.934 176.851 175.900 0.029 0.000 1.193 167 Y CA -0.198 57.930 58.100 0.047 0.000 1.427 167 Y CB 0.330 38.818 38.460 0.047 0.000 1.357 167 Y HN 0.705 nan 8.280 nan 0.000 0.501 168 G N 0.341 109.206 108.800 0.108 0.000 3.194 168 G HA2 0.177 4.137 3.960 0.000 0.000 0.160 168 G HA3 0.177 4.137 3.960 0.000 0.000 0.160 168 G C 1.029 175.973 174.900 0.072 0.000 1.267 168 G CA -0.027 45.117 45.100 0.074 0.000 0.962 168 G HN 0.390 nan 8.290 nan 0.000 0.612 169 S N -0.468 115.266 115.700 0.057 0.000 2.382 169 S HA 0.300 4.770 4.470 0.000 0.000 0.228 169 S C 1.090 175.719 174.600 0.048 0.000 1.027 169 S CA 1.331 59.561 58.200 0.050 0.000 0.991 169 S CB -0.350 62.878 63.200 0.046 0.000 0.823 169 S HN 1.256 nan 8.310 nan 0.000 0.469 170 A N 0.322 123.173 122.820 0.052 0.000 2.437 170 A HA 0.721 5.041 4.320 0.000 0.000 0.292 170 A C -0.464 177.162 177.584 0.070 0.000 1.173 170 A CA -0.714 51.354 52.037 0.051 0.000 0.785 170 A CB 1.037 20.060 19.000 0.038 0.000 1.351 170 A HN 0.170 nan 8.150 nan 0.000 0.431 171 T N 1.310 115.914 114.554 0.085 0.000 2.744 171 T HA 0.521 4.871 4.350 0.000 0.000 0.291 171 T C -0.548 174.255 174.700 0.172 0.000 0.957 171 T CA 0.125 62.307 62.100 0.138 0.000 1.002 171 T CB 0.122 69.113 68.868 0.206 0.000 0.919 171 T HN 0.577 nan 8.240 nan 0.000 0.468 172 L N 4.189 125.479 121.223 0.113 0.000 2.354 172 L HA 0.860 5.200 4.340 0.000 0.000 0.269 172 L C -1.284 175.616 176.870 0.050 0.000 1.005 172 L CA -0.774 54.133 54.840 0.113 0.000 0.819 172 L CB 1.617 43.639 42.059 -0.062 0.000 1.311 172 L HN 0.349 nan 8.230 nan 0.000 0.423 173 V N 3.582 123.497 119.914 0.001 0.000 2.555 173 V HA 0.775 4.895 4.120 0.000 0.000 0.302 173 V C -0.057 175.932 176.094 -0.175 0.000 1.038 173 V CA -0.374 61.803 62.300 -0.205 0.000 0.887 173 V CB 1.656 33.152 31.823 -0.545 0.000 0.991 173 V HN 0.892 nan 8.190 nan 0.000 0.434 174 A N 5.227 127.782 122.820 -0.442 0.000 2.288 174 A HA 0.888 5.208 4.320 0.000 0.000 0.320 174 A C -1.181 176.184 177.584 -0.365 0.000 1.217 174 A CA -0.416 51.332 52.037 -0.481 0.000 0.840 174 A CB 1.027 19.410 19.000 -1.028 0.000 1.179 174 A HN 0.801 nan 8.150 nan 0.000 0.504 175 L N 2.210 123.366 121.223 -0.112 0.000 2.436 175 L HA 0.792 5.132 4.340 0.000 0.000 0.268 175 L C -0.406 176.490 176.870 0.043 0.000 0.974 175 L CA 0.147 54.966 54.840 -0.035 0.000 0.826 175 L CB 2.215 44.286 42.059 0.020 0.000 1.291 175 L HN 0.652 nan 8.230 nan 0.000 0.406 176 S N 1.125 116.863 115.700 0.062 0.000 2.541 176 S HA 0.689 5.159 4.470 0.000 0.000 0.280 176 S C 0.120 174.837 174.600 0.194 0.000 1.112 176 S CA 0.208 58.500 58.200 0.153 0.000 0.925 176 S CB 1.475 64.787 63.200 0.186 0.000 1.067 176 S HN 0.829 nan 8.310 nan 0.000 0.479 177 T N 0.172 114.829 114.554 0.172 0.000 3.200 177 T HA 0.524 4.874 4.350 0.000 0.000 0.284 177 T C 1.134 175.935 174.700 0.168 0.000 1.009 177 T CA 0.350 62.532 62.100 0.137 0.000 0.907 177 T CB 0.202 69.114 68.868 0.073 0.000 1.120 177 T HN 1.638 nan 8.240 nan 0.000 0.534 178 G N 1.492 110.412 108.800 0.200 0.000 2.192 178 G HA2 -0.176 3.784 3.960 0.000 0.000 0.193 178 G HA3 -0.176 3.784 3.960 0.000 0.000 0.193 178 G C 0.127 175.051 174.900 0.040 0.000 0.999 178 G CA -0.273 44.904 45.100 0.127 0.000 0.659 178 G HN 0.522 nan 8.290 nan 0.000 0.503 179 Q N 0.264 120.093 119.800 0.047 0.000 2.233 179 Q HA 0.565 4.905 4.340 0.000 0.000 0.340 179 Q C 0.905 176.918 176.000 0.022 0.000 0.899 179 Q CA 0.757 56.577 55.803 0.029 0.000 1.139 179 Q CB 0.888 29.651 28.738 0.042 0.000 1.273 179 Q HN 1.796 nan 8.270 nan 0.000 0.431 180 G N -1.001 107.792 108.800 -0.012 0.000 2.610 180 G HA2 -0.117 3.843 3.960 0.000 0.000 0.304 180 G HA3 -0.117 3.843 3.960 0.000 0.000 0.304 180 G C -1.202 173.694 174.900 -0.008 0.000 1.309 180 G CA -0.730 44.355 45.100 -0.025 0.000 0.906 180 G HN 0.170 nan 8.290 nan 0.000 0.521 181 V N 1.585 121.485 119.914 -0.023 0.000 2.448 181 V HA 0.590 4.710 4.120 0.000 0.000 0.295 181 V C -0.835 175.228 176.094 -0.052 0.000 1.025 181 V CA -0.745 61.537 62.300 -0.029 0.000 0.859 181 V CB 1.793 33.587 31.823 -0.049 0.000 0.988 181 V HN 0.719 nan 8.190 nan 0.000 0.431 182 D N 4.498 124.870 120.400 -0.047 0.000 2.248 182 D HA 0.611 5.251 4.640 0.000 0.000 0.246 182 D C -0.618 175.531 176.300 -0.252 0.000 1.027 182 D CA -0.266 53.613 54.000 -0.203 0.000 0.853 182 D CB 2.721 43.361 40.800 -0.266 0.000 1.243 182 D HN 0.287 nan 8.370 nan 0.000 0.462 183 L N 1.622 122.580 121.223 -0.442 0.000 2.317 183 L HA 0.543 4.883 4.340 0.000 0.000 0.281 183 L C -0.699 175.807 176.870 -0.608 0.000 1.024 183 L CA -0.776 53.867 54.840 -0.327 0.000 0.810 183 L CB 0.796 42.762 42.059 -0.154 0.000 1.240 183 L HN 0.193 nan 8.230 nan 0.000 0.427 184 F N 2.415 122.303 119.950 -0.104 0.000 2.565 184 F HA 0.619 5.146 4.527 0.000 0.000 0.313 184 F C -0.022 175.870 175.800 0.154 0.000 1.091 184 F CA -0.716 57.278 58.000 -0.010 0.000 0.915 184 F CB 2.198 41.159 39.000 -0.065 0.000 1.208 184 F HN 0.216 nan 8.300 nan 0.000 0.453 185 M N 3.395 123.217 119.600 0.371 0.000 2.326 185 M HA 0.342 4.822 4.480 0.000 0.000 0.306 185 M C -1.211 175.190 176.300 0.169 0.000 1.054 185 M CA -0.959 54.497 55.300 0.260 0.000 0.922 185 M CB 2.436 35.099 32.600 0.105 0.000 1.632 185 M HN 0.509 nan 8.290 nan 0.000 0.436 186 L N 3.685 124.859 121.223 -0.083 0.000 2.410 186 L HA 0.179 4.519 4.340 0.000 0.000 0.273 186 L C -0.169 176.579 176.870 -0.204 0.000 1.144 186 L CA 0.561 55.104 54.840 -0.495 0.000 0.863 186 L CB 0.171 41.789 42.059 -0.735 0.000 1.140 186 L HN 0.502 nan 8.230 nan 0.000 0.463 187 D N 7.029 127.327 120.400 -0.170 0.000 2.396 187 D HA 0.299 4.939 4.640 0.000 0.000 0.225 187 D C -1.981 174.252 176.300 -0.112 0.000 1.121 187 D CA -2.179 51.765 54.000 -0.094 0.000 0.853 187 D CB 1.673 42.442 40.800 -0.052 0.000 1.043 187 D HN 0.361 nan 8.370 nan 0.000 0.500 188 P HA -0.002 nan 4.420 nan 0.000 0.223 188 P C 0.963 178.228 177.300 -0.058 0.000 1.151 188 P CA 0.637 63.686 63.100 -0.085 0.000 0.787 188 P CB 0.284 31.947 31.700 -0.060 0.000 0.788 189 A N -0.586 122.207 122.820 -0.044 0.000 1.930 189 A HA -0.123 4.197 4.320 0.000 0.000 0.217 189 A C 2.048 179.613 177.584 -0.031 0.000 1.175 189 A CA 1.314 53.332 52.037 -0.031 0.000 0.627 189 A CB -1.392 17.595 19.000 -0.022 0.000 0.815 189 A HN 0.195 nan 8.150 nan 0.000 0.443 190 L N -1.566 119.634 121.223 -0.038 0.000 2.249 190 L HA 0.342 4.682 4.340 0.000 0.000 0.207 190 L C 1.530 178.375 176.870 -0.041 0.000 1.090 190 L CA 1.815 56.637 54.840 -0.031 0.000 0.802 190 L CB -0.207 41.838 42.059 -0.023 0.000 0.947 190 L HN 0.729 nan 8.230 nan 0.000 0.453 191 G N -0.249 108.509 108.800 -0.069 0.000 2.137 191 G HA2 -0.198 3.762 3.960 0.000 0.000 0.237 191 G HA3 -0.198 3.762 3.960 0.000 0.000 0.237 191 G C 0.057 174.905 174.900 -0.087 0.000 1.002 191 G CA 0.319 45.370 45.100 -0.081 0.000 0.702 191 G HN 0.390 nan 8.290 nan 0.000 0.515 192 E N -1.153 118.987 120.200 -0.100 0.000 2.367 192 E HA 0.594 4.944 4.350 0.000 0.000 0.273 192 E C -0.727 175.813 176.600 -0.100 0.000 0.903 192 E CA -0.883 55.487 56.400 -0.049 0.000 0.764 192 E CB 1.311 31.024 29.700 0.022 0.000 1.252 192 E HN 0.042 nan 8.360 nan 0.000 0.446 193 F N 0.726 120.688 119.950 0.019 0.000 2.427 193 F HA 0.214 4.741 4.527 0.000 0.000 0.352 193 F C 0.485 176.357 175.800 0.121 0.000 1.100 193 F CA -0.357 57.678 58.000 0.059 0.000 1.191 193 F CB 0.935 39.942 39.000 0.011 0.000 1.128 193 F HN -0.005 nan 8.300 nan 0.000 0.533 194 V N 5.179 125.288 119.914 0.325 0.000 2.459 194 V HA 0.244 4.364 4.120 0.000 0.000 0.295 194 V C -0.428 175.790 176.094 0.205 0.000 1.029 194 V CA -1.037 61.396 62.300 0.223 0.000 0.874 194 V CB 1.745 33.629 31.823 0.101 0.000 0.985 194 V HN 0.486 nan 8.190 nan 0.000 0.438 195 L N 6.609 127.885 121.223 0.089 0.000 2.477 195 L HA 0.204 4.544 4.340 0.000 0.000 0.272 195 L C 0.871 177.588 176.870 -0.255 0.000 1.157 195 L CA 0.826 55.453 54.840 -0.356 0.000 0.889 195 L CB 1.144 42.975 42.059 -0.381 0.000 1.158 195 L HN 0.620 nan 8.230 nan 0.000 0.473 196 V N 1.161 120.888 119.914 -0.311 0.000 3.572 196 V HA 0.470 4.590 4.120 0.000 0.000 0.260 196 V C 0.298 176.274 176.094 -0.196 0.000 1.324 196 V CA 0.283 62.474 62.300 -0.181 0.000 1.068 196 V CB -0.123 31.640 31.823 -0.101 0.000 0.837 196 V HN 0.814 nan 8.190 nan 0.000 0.450 197 E N 0.678 120.707 120.200 -0.285 0.000 2.311 197 E HA 0.452 4.802 4.350 0.000 0.000 0.281 197 E C -1.038 175.392 176.600 -0.284 0.000 0.905 197 E CA -0.467 55.798 56.400 -0.225 0.000 0.778 197 E CB 1.957 31.559 29.700 -0.164 0.000 1.240 197 E HN 0.332 nan 8.360 nan 0.000 0.410 198 K N 3.257 123.534 120.400 -0.205 0.000 2.185 198 K HA 0.284 4.604 4.320 0.000 0.000 0.269 198 K C -1.015 175.526 176.600 -0.097 0.000 0.987 198 K CA -0.419 55.765 56.287 -0.171 0.000 0.865 198 K CB 0.940 33.379 32.500 -0.102 0.000 1.090 198 K HN 0.679 nan 8.250 nan 0.000 0.450 199 D N 2.093 122.450 120.400 -0.072 0.000 2.746 199 D HA -0.153 4.487 4.640 0.000 0.000 0.241 199 D C -0.571 175.697 176.300 -0.054 0.000 1.140 199 D CA 0.805 54.780 54.000 -0.042 0.000 0.707 199 D CB -0.759 40.031 40.800 -0.017 0.000 1.034 199 D HN 0.265 nan 8.370 nan 0.000 0.423 200 V N -0.858 119.014 119.914 -0.069 0.000 2.637 200 V HA 0.508 4.628 4.120 0.000 0.000 0.296 200 V C 0.510 176.573 176.094 -0.053 0.000 1.046 200 V CA -0.136 62.124 62.300 -0.068 0.000 1.066 200 V CB 1.616 33.391 31.823 -0.079 0.000 0.968 200 V HN 0.114 nan 8.190 nan 0.000 0.483 201 K N 4.996 125.367 120.400 -0.049 0.000 2.376 201 K HA 0.549 4.869 4.320 0.000 0.000 0.257 201 K C -0.527 176.051 176.600 -0.036 0.000 0.939 201 K CA -0.758 55.506 56.287 -0.037 0.000 0.809 201 K CB 2.446 34.928 32.500 -0.030 0.000 1.121 201 K HN 0.930 nan 8.250 nan 0.000 0.425 202 I N 2.178 122.732 120.570 -0.027 0.000 2.754 202 I HA -0.019 4.151 4.170 0.000 0.000 0.285 202 I C 0.383 176.497 176.117 -0.006 0.000 1.166 202 I CA -0.012 61.277 61.300 -0.018 0.000 1.417 202 I CB 0.596 38.594 38.000 -0.003 0.000 1.382 202 I HN 0.368 nan 8.210 nan 0.000 0.588 203 K N 5.750 126.151 120.400 0.001 0.000 2.414 203 K HA -0.036 4.284 4.320 0.000 0.000 0.272 203 K C 1.019 177.634 176.600 0.024 0.000 0.993 203 K CA 0.065 56.359 56.287 0.011 0.000 0.964 203 K CB 0.577 33.087 32.500 0.017 0.000 0.925 203 K HN 0.542 nan 8.250 nan 0.000 0.487 204 K N 1.433 121.848 120.400 0.025 0.000 2.097 204 K HA -0.119 4.201 4.320 0.000 0.000 0.205 204 K C 0.456 177.090 176.600 0.056 0.000 1.050 204 K CA 1.280 57.588 56.287 0.036 0.000 0.938 204 K CB 0.180 32.699 32.500 0.031 0.000 0.718 204 K HN 0.278 nan 8.250 nan 0.000 0.442 205 K N 0.121 120.554 120.400 0.055 0.000 2.525 205 K HA 0.349 4.669 4.320 0.000 0.000 0.254 205 K C -1.055 175.569 176.600 0.040 0.000 0.934 205 K CA -0.724 55.609 56.287 0.078 0.000 0.802 205 K CB 2.185 34.740 32.500 0.091 0.000 1.295 205 K HN 0.216 nan 8.250 nan 0.000 0.433 206 G N 1.513 110.334 108.800 0.036 0.000 2.971 206 G HA2 0.427 4.387 3.960 0.000 0.000 0.235 206 G HA3 0.427 4.387 3.960 0.000 0.000 0.235 206 G C -0.645 174.041 174.900 -0.358 0.000 1.351 206 G CA -0.505 44.553 45.100 -0.070 0.000 1.039 206 G HN 0.560 nan 8.290 nan 0.000 0.563 207 K N -0.566 119.535 120.400 -0.499 0.000 2.761 207 K HA 0.310 4.631 4.320 0.000 0.000 0.196 207 K C -0.934 175.327 176.600 -0.566 0.000 1.134 207 K CA -0.127 55.560 56.287 -0.999 0.000 1.082 207 K CB 1.007 33.198 32.500 -0.514 0.000 0.768 207 K HN 0.122 nan 8.250 nan 0.000 0.475 208 I N 1.779 122.242 120.570 -0.179 0.000 2.569 208 I HA 0.259 4.429 4.170 0.000 0.000 0.290 208 I C -0.711 175.624 176.117 0.363 0.000 1.088 208 I CA -1.091 60.269 61.300 0.099 0.000 1.047 208 I CB 1.350 39.361 38.000 0.019 0.000 1.237 208 I HN 0.089 nan 8.210 nan 0.000 0.421 209 Y N 3.041 123.519 120.300 0.296 0.000 2.446 209 Y HA 0.777 5.327 4.550 0.000 0.000 0.338 209 Y C -0.276 175.744 175.900 0.199 0.000 1.055 209 Y CA -1.050 57.212 58.100 0.270 0.000 1.101 209 Y CB 1.854 40.468 38.460 0.257 0.000 1.221 209 Y HN 0.473 nan 8.280 nan 0.000 0.460 210 S N 5.894 121.699 115.700 0.176 0.000 2.775 210 S HA 0.717 5.187 4.470 0.000 0.000 0.277 210 S C -1.379 173.273 174.600 0.088 0.000 1.156 210 S CA -0.633 57.673 58.200 0.177 0.000 1.081 210 S CB -0.156 63.300 63.200 0.426 0.000 1.054 210 S HN 1.025 nan 8.310 nan 0.000 0.482 211 L N 2.193 123.351 121.223 -0.108 0.000 2.775 211 L HA 0.711 5.051 4.340 0.000 0.000 0.263 211 L C -1.186 175.129 176.870 -0.925 0.000 1.017 211 L CA -1.126 53.420 54.840 -0.488 0.000 0.891 211 L CB 1.551 43.439 42.059 -0.284 0.000 1.482 211 L HN 0.430 nan 8.230 nan 0.000 0.410 212 N N 1.354 119.362 118.700 -1.153 0.000 2.448 212 N HA 0.121 4.861 4.740 0.000 0.000 0.250 212 N C 0.339 175.714 175.510 -0.225 0.000 1.136 212 N CA 0.163 52.750 53.050 -0.772 0.000 0.953 212 N CB 0.625 38.795 38.487 -0.529 0.000 1.251 212 N HN 0.773 nan 8.380 nan 0.000 0.502 213 E N 1.461 121.576 120.200 -0.142 0.000 2.478 213 E HA -0.050 4.300 4.350 0.000 0.000 0.198 213 E C 1.426 177.888 176.600 -0.229 0.000 1.046 213 E CA 0.209 56.593 56.400 -0.027 0.000 0.870 213 E CB 0.176 29.907 29.700 0.051 0.000 0.818 213 E HN 0.681 nan 8.360 nan 0.000 0.527 214 G N 0.525 109.131 108.800 -0.322 0.000 2.498 214 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 214 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 214 G C 0.777 175.378 174.900 -0.499 0.000 1.119 214 G CA 0.386 45.245 45.100 -0.403 0.000 0.766 214 G HN 0.256 nan 8.290 nan 0.000 0.552 215 Y N 0.563 120.719 120.300 -0.239 0.000 2.470 215 Y HA 0.480 5.030 4.550 0.000 0.000 0.284 215 Y C 2.443 177.758 175.900 -0.975 0.000 1.188 215 Y CA -0.760 57.162 58.100 -0.298 0.000 1.269 215 Y CB -0.316 38.145 38.460 0.002 0.000 1.094 215 Y HN 0.204 nan 8.280 nan 0.000 0.518 216 A N 0.829 123.023 122.820 -1.044 0.000 1.958 216 A HA -0.315 4.005 4.320 0.000 0.000 0.221 216 A C 2.319 179.478 177.584 -0.709 0.000 1.178 216 A CA 2.093 53.400 52.037 -1.216 0.000 0.642 216 A CB -0.493 18.210 19.000 -0.495 0.000 0.816 216 A HN 0.467 nan 8.150 nan 0.000 0.453 217 K N -1.972 118.067 120.400 -0.601 0.000 2.280 217 K HA -0.161 4.159 4.320 0.000 0.000 0.202 217 K C 0.637 176.972 176.600 -0.442 0.000 1.047 217 K CA 1.494 57.454 56.287 -0.545 0.000 0.942 217 K CB -0.189 31.874 32.500 -0.727 0.000 0.739 217 K HN 0.612 nan 8.250 nan 0.000 0.457 218 Y N -0.950 119.277 120.300 -0.122 0.000 2.481 218 Y HA 0.234 4.784 4.550 0.000 0.000 0.247 218 Y C -0.027 175.958 175.900 0.141 0.000 1.151 218 Y CA -1.044 57.062 58.100 0.010 0.000 1.238 218 Y CB 0.127 38.609 38.460 0.037 0.000 1.179 218 Y HN -0.176 nan 8.280 nan 0.000 0.524 219 F N 2.141 122.179 119.950 0.147 0.000 2.490 219 F HA 0.145 4.672 4.527 0.000 0.000 0.336 219 F C 0.933 176.781 175.800 0.080 0.000 1.178 219 F CA -1.479 56.584 58.000 0.104 0.000 1.301 219 F CB 0.115 39.161 39.000 0.076 0.000 1.175 219 F HN 0.132 nan 8.300 nan 0.000 0.593 220 D N 0.281 120.835 120.400 0.256 0.000 2.377 220 D HA 0.358 4.998 4.640 0.000 0.000 0.245 220 D C 0.819 177.184 176.300 0.108 0.000 1.196 220 D CA -0.135 53.944 54.000 0.133 0.000 0.962 220 D CB 0.253 41.095 40.800 0.070 0.000 1.127 220 D HN 0.480 nan 8.370 nan 0.000 0.471 221 A N 0.735 123.589 122.820 0.057 0.000 1.908 221 A HA -0.036 4.284 4.320 0.000 0.000 0.218 221 A C 2.174 179.758 177.584 -0.001 0.000 1.181 221 A CA 2.536 54.593 52.037 0.033 0.000 0.627 221 A CB -1.338 17.668 19.000 0.010 0.000 0.818 221 A HN 0.722 nan 8.150 nan 0.000 0.445 222 A N -0.880 121.909 122.820 -0.051 0.000 1.883 222 A HA -0.115 4.205 4.320 0.000 0.000 0.217 222 A C 2.331 179.842 177.584 -0.121 0.000 1.186 222 A CA 2.410 54.362 52.037 -0.142 0.000 0.624 222 A CB -1.408 17.432 19.000 -0.267 0.000 0.822 222 A HN 0.451 nan 8.150 nan 0.000 0.444 223 T N -0.185 114.322 114.554 -0.079 0.000 2.684 223 T HA -0.138 4.212 4.350 0.000 0.000 0.267 223 T C 1.998 176.689 174.700 -0.016 0.000 1.036 223 T CA 1.971 64.025 62.100 -0.076 0.000 1.148 223 T CB -0.679 67.943 68.868 -0.411 0.000 0.863 223 T HN 0.551 nan 8.240 nan 0.000 0.436 224 T N 1.495 116.097 114.554 0.080 0.000 2.720 224 T HA -0.123 4.227 4.350 0.000 0.000 0.268 224 T C 1.938 176.687 174.700 0.081 0.000 1.037 224 T CA 1.456 63.658 62.100 0.170 0.000 1.144 224 T CB -0.247 68.722 68.868 0.168 0.000 0.864 224 T HN 0.549 nan 8.240 nan 0.000 0.444 225 E N -0.399 119.825 120.200 0.041 0.000 2.072 225 E HA -0.159 4.191 4.350 0.000 0.000 0.191 225 E C 2.031 178.631 176.600 0.000 0.000 0.985 225 E CA 0.848 57.253 56.400 0.008 0.000 0.801 225 E CB -0.207 29.485 29.700 -0.013 0.000 0.750 225 E HN 0.612 nan 8.360 nan 0.000 0.452 226 Y N 0.823 121.066 120.300 -0.094 0.000 2.145 226 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 226 Y C 2.107 177.911 175.900 -0.159 0.000 1.145 226 Y CA 1.636 59.676 58.100 -0.100 0.000 1.148 226 Y CB -0.326 38.136 38.460 0.004 0.000 0.981 226 Y HN -0.097 nan 8.280 nan 0.000 0.507 227 V N 0.715 120.592 119.914 -0.062 0.000 2.332 227 V HA -0.372 3.748 4.120 0.000 0.000 0.248 227 V C 2.408 178.347 176.094 -0.258 0.000 1.055 227 V CA 2.343 64.503 62.300 -0.234 0.000 1.038 227 V CB -0.872 30.952 31.823 0.002 0.000 0.651 227 V HN 0.505 nan 8.190 nan 0.000 0.450 228 Q N 0.100 119.847 119.800 -0.088 0.000 2.096 228 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 228 Q C 2.287 178.259 176.000 -0.046 0.000 0.982 228 Q CA 1.956 57.768 55.803 0.015 0.000 0.850 228 Q CB -0.086 28.671 28.738 0.031 0.000 0.901 228 Q HN 0.622 nan 8.270 nan 0.000 0.422 229 K N -0.161 120.121 120.400 -0.198 0.000 2.147 229 K HA -0.115 4.205 4.320 0.000 0.000 0.205 229 K C 2.060 178.402 176.600 -0.430 0.000 1.049 229 K CA 0.952 57.079 56.287 -0.266 0.000 0.936 229 K CB 0.074 32.393 32.500 -0.302 0.000 0.722 229 K HN 0.043 nan 8.250 nan 0.000 0.446 230 K N 1.337 121.337 120.400 -0.667 0.000 2.097 230 K HA -0.086 4.234 4.320 0.000 0.000 0.205 230 K C 1.804 178.132 176.600 -0.454 0.000 1.050 230 K CA 1.366 57.188 56.287 -0.775 0.000 0.938 230 K CB -0.011 31.806 32.500 -1.139 0.000 0.718 230 K HN 0.188 nan 8.250 nan 0.000 0.442 231 K N -0.682 119.480 120.400 -0.397 0.000 2.098 231 K HA 0.056 4.376 4.320 0.000 0.000 0.203 231 K C 0.250 176.451 176.600 -0.665 0.000 1.051 231 K CA 0.640 56.656 56.287 -0.453 0.000 0.957 231 K CB 0.181 32.426 32.500 -0.425 0.000 0.738 231 K HN -0.012 nan 8.250 nan 0.000 0.447 232 F N 1.781 121.658 119.950 -0.122 0.000 2.449 232 F HA 0.297 4.824 4.527 0.000 0.000 0.329 232 F C -2.485 173.256 175.800 -0.098 0.000 1.245 232 F CA -2.658 55.292 58.000 -0.084 0.000 1.193 232 F CB 0.769 39.728 39.000 -0.068 0.000 1.425 232 F HN -0.222 nan 8.300 nan 0.000 0.544 233 P HA 0.093 nan 4.420 nan 0.000 0.271 233 P C 0.451 177.760 177.300 0.014 0.000 1.216 233 P CA -0.041 63.044 63.100 -0.025 0.000 0.771 233 P CB 0.946 32.624 31.700 -0.037 0.000 0.864 234 E N 1.653 121.853 120.200 0.001 0.000 2.489 234 E HA -0.062 4.288 4.350 0.000 0.000 0.193 234 E C 0.376 176.979 176.600 0.005 0.000 1.057 234 E CA 0.565 56.970 56.400 0.007 0.000 0.866 234 E CB 0.055 29.754 29.700 -0.003 0.000 0.916 234 E HN 0.594 nan 8.360 nan 0.000 0.500 235 D N -0.423 119.979 120.400 0.004 0.000 2.402 235 D HA 0.074 4.714 4.640 0.000 0.000 0.216 235 D C 1.270 177.578 176.300 0.013 0.000 1.128 235 D CA 0.339 54.343 54.000 0.007 0.000 0.833 235 D CB 0.335 41.139 40.800 0.006 0.000 0.971 235 D HN 0.131 nan 8.370 nan 0.000 0.503 236 G N 0.592 109.400 108.800 0.014 0.000 2.179 236 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 236 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 236 G C 0.452 175.363 174.900 0.019 0.000 0.977 236 G CA 0.517 45.626 45.100 0.016 0.000 0.641 236 G HN 0.810 nan 8.290 nan 0.000 0.533 237 S N 0.119 115.833 115.700 0.024 0.000 2.632 237 S HA 0.781 5.251 4.470 0.000 0.000 0.267 237 S C 0.657 175.277 174.600 0.034 0.000 1.276 237 S CA 0.364 58.585 58.200 0.035 0.000 0.998 237 S CB 1.916 65.151 63.200 0.058 0.000 0.953 237 S HN 1.888 nan 8.310 nan 0.000 0.547 238 A N 2.556 125.399 122.820 0.039 0.000 2.425 238 A HA 0.541 4.861 4.320 0.000 0.000 0.249 238 A C -1.744 175.879 177.584 0.065 0.000 1.084 238 A CA -1.400 50.656 52.037 0.031 0.000 0.781 238 A CB -0.832 18.179 19.000 0.018 0.000 1.019 238 A HN 0.788 nan 8.150 nan 0.000 0.490 239 P HA 0.039 nan 4.420 nan 0.000 0.270 239 P C -0.773 176.646 177.300 0.200 0.000 1.223 239 P CA 0.144 63.269 63.100 0.041 0.000 0.785 239 P CB 0.230 31.880 31.700 -0.083 0.000 0.923 240 Y N 0.088 120.382 120.300 -0.010 0.000 2.379 240 Y HA 0.316 4.866 4.550 0.000 0.000 0.337 240 Y C 1.774 177.751 175.900 0.128 0.000 1.238 240 Y CA 0.148 58.298 58.100 0.085 0.000 1.405 240 Y CB -0.239 38.328 38.460 0.179 0.000 1.310 240 Y HN 0.432 nan 8.280 nan 0.000 0.569 241 G N 0.505 109.410 108.800 0.175 0.000 2.539 241 G HA2 0.502 4.462 3.960 0.000 0.000 0.258 241 G HA3 0.502 4.462 3.960 0.000 0.000 0.258 241 G C -1.012 173.903 174.900 0.025 0.000 1.202 241 G CA -0.172 44.972 45.100 0.075 0.000 0.851 241 G HN 0.799 nan 8.290 nan 0.000 0.556 242 A N 1.509 124.249 122.820 -0.132 0.000 2.350 242 A HA 0.911 5.231 4.320 0.000 0.000 0.324 242 A C -0.109 177.352 177.584 -0.206 0.000 1.118 242 A CA -0.783 50.995 52.037 -0.433 0.000 0.783 242 A CB 1.388 20.036 19.000 -0.587 0.000 1.236 242 A HN 0.566 nan 8.150 nan 0.000 0.457 243 R N 0.412 120.815 120.500 -0.162 0.000 2.584 243 R HA 0.419 4.759 4.340 0.000 0.000 0.276 243 R C -2.338 174.035 176.300 0.122 0.000 1.046 243 R CA -0.456 55.635 56.100 -0.013 0.000 0.906 243 R CB 1.634 31.936 30.300 0.003 0.000 1.215 243 R HN 0.778 nan 8.270 nan 0.000 0.449 244 Y N 1.831 122.124 120.300 -0.012 0.000 2.294 244 Y HA 0.166 4.716 4.550 0.000 0.000 0.329 244 Y C 0.418 176.352 175.900 0.057 0.000 1.135 244 Y CA -0.466 57.666 58.100 0.053 0.000 1.213 244 Y CB 1.073 39.556 38.460 0.039 0.000 1.141 244 Y HN 0.336 nan 8.280 nan 0.000 0.446 245 V N 3.586 123.388 119.914 -0.186 0.000 2.453 245 V HA 0.017 4.137 4.120 0.000 0.000 0.247 245 V C 1.765 177.694 176.094 -0.276 0.000 1.048 245 V CA 2.048 64.247 62.300 -0.168 0.000 1.049 245 V CB -0.810 30.940 31.823 -0.122 0.000 0.672 245 V HN 1.253 nan 8.190 nan 0.000 0.457 246 G N 0.096 108.515 108.800 -0.635 0.000 2.157 246 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 246 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 246 G C 0.356 175.165 174.900 -0.152 0.000 0.979 246 G CA 0.361 45.204 45.100 -0.429 0.000 0.650 246 G HN 0.704 nan 8.290 nan 0.000 0.529 247 S N -0.183 115.418 115.700 -0.164 0.000 2.707 247 S HA 0.625 5.095 4.470 0.000 0.000 0.312 247 S C 1.308 175.830 174.600 -0.130 0.000 1.116 247 S CA 0.272 58.423 58.200 -0.080 0.000 1.078 247 S CB 0.923 64.089 63.200 -0.057 0.000 0.997 247 S HN 0.350 nan 8.310 nan 0.000 0.477 248 M N 4.673 124.219 119.600 -0.090 0.000 2.108 248 M HA -0.078 4.402 4.480 0.000 0.000 0.261 248 M C 1.234 177.340 176.300 -0.323 0.000 1.066 248 M CA 2.006 57.196 55.300 -0.184 0.000 1.107 248 M CB -0.225 32.340 32.600 -0.059 0.000 1.356 248 M HN 0.680 nan 8.290 nan 0.000 0.406 249 V N 0.463 120.222 119.914 -0.259 0.000 2.427 249 V HA -0.218 3.902 4.120 0.000 0.000 0.248 249 V C 2.631 178.514 176.094 -0.351 0.000 1.051 249 V CA 1.753 63.815 62.300 -0.397 0.000 1.048 249 V CB -1.574 30.041 31.823 -0.346 0.000 0.666 249 V HN 0.600 nan 8.190 nan 0.000 0.456 250 A N -0.007 122.684 122.820 -0.214 0.000 1.873 250 A HA -0.230 4.090 4.320 0.000 0.000 0.215 250 A C 2.061 179.564 177.584 -0.135 0.000 1.186 250 A CA 1.924 53.887 52.037 -0.124 0.000 0.616 250 A CB -0.590 18.364 19.000 -0.076 0.000 0.823 250 A HN 0.523 nan 8.150 nan 0.000 0.442 251 D N -0.231 120.029 120.400 -0.234 0.000 2.117 251 D HA -0.099 4.541 4.640 0.000 0.000 0.197 251 D C 2.124 178.206 176.300 -0.364 0.000 0.987 251 D CA 1.486 55.326 54.000 -0.267 0.000 0.829 251 D CB -0.362 40.231 40.800 -0.345 0.000 0.961 251 D HN 0.209 nan 8.370 nan 0.000 0.460 252 V N 0.730 120.325 119.914 -0.531 0.000 2.343 252 V HA -0.252 3.868 4.120 0.000 0.000 0.247 252 V C 2.351 178.332 176.094 -0.188 0.000 1.051 252 V CA 1.758 63.821 62.300 -0.396 0.000 1.036 252 V CB -0.553 31.009 31.823 -0.434 0.000 0.654 252 V HN 0.226 nan 8.190 nan 0.000 0.451 253 H N 0.354 119.257 119.070 -0.278 0.000 2.357 253 H HA -0.104 4.452 4.556 0.000 0.000 0.301 253 H C 2.443 177.751 175.328 -0.034 0.000 1.082 253 H CA 2.058 58.042 56.048 -0.106 0.000 1.342 253 H CB -0.125 29.585 29.762 -0.087 0.000 1.389 253 H HN 0.211 nan 8.280 nan 0.000 0.511 254 R N -0.402 120.055 120.500 -0.072 0.000 2.091 254 R HA -0.133 4.207 4.340 0.000 0.000 0.238 254 R C 1.745 178.046 176.300 0.003 0.000 1.136 254 R CA 1.981 58.081 56.100 -0.000 0.000 0.959 254 R CB -0.335 30.028 30.300 0.105 0.000 0.856 254 R HN 0.389 nan 8.270 nan 0.000 0.437 255 T N 1.908 116.457 114.554 -0.008 0.000 2.746 255 T HA -0.164 4.186 4.350 0.000 0.000 0.267 255 T C 1.693 176.387 174.700 -0.009 0.000 1.039 255 T CA 1.248 63.370 62.100 0.038 0.000 1.142 255 T CB -0.262 68.646 68.868 0.066 0.000 0.866 255 T HN 0.187 nan 8.240 nan 0.000 0.444 256 L N 2.270 123.448 121.223 -0.074 0.000 2.017 256 L HA -0.067 4.273 4.340 0.000 0.000 0.208 256 L C 2.498 179.267 176.870 -0.168 0.000 1.073 256 L CA 1.732 56.515 54.840 -0.095 0.000 0.745 256 L CB -0.715 41.300 42.059 -0.073 0.000 0.894 256 L HN 0.292 nan 8.230 nan 0.000 0.432 257 V N -4.265 115.463 119.914 -0.310 0.000 2.878 257 V HA -0.062 4.058 4.120 0.000 0.000 0.250 257 V C 1.938 177.809 176.094 -0.371 0.000 1.075 257 V CA 0.893 62.952 62.300 -0.403 0.000 1.096 257 V CB -1.030 30.422 31.823 -0.617 0.000 0.724 257 V HN 0.398 nan 8.190 nan 0.000 0.467 258 Y N 1.845 122.087 120.300 -0.096 0.000 2.498 258 Y HA 0.640 5.190 4.550 0.000 0.000 0.259 258 Y C 1.560 177.431 175.900 -0.049 0.000 1.086 258 Y CA 0.126 58.188 58.100 -0.064 0.000 1.287 258 Y CB 0.354 38.780 38.460 -0.057 0.000 1.146 258 Y HN 0.569 nan 8.280 nan 0.000 0.523 259 G N -0.525 108.332 108.800 0.095 0.000 2.712 259 G HA2 0.361 4.321 3.960 0.000 0.000 0.683 259 G HA3 0.361 4.321 3.960 0.000 0.000 0.683 259 G C 0.148 175.102 174.900 0.090 0.000 1.320 259 G CA -0.450 44.692 45.100 0.070 0.000 0.847 259 G HN 1.120 nan 8.290 nan 0.000 0.553 260 G N -1.097 107.766 108.800 0.104 0.000 2.384 260 G HA2 0.404 4.364 3.960 0.000 0.000 0.200 260 G HA3 0.404 4.364 3.960 0.000 0.000 0.200 260 G C -0.404 174.622 174.900 0.210 0.000 1.205 260 G CA 0.225 45.425 45.100 0.167 0.000 1.116 260 G HN 2.286 nan 8.290 nan 0.000 0.547 261 I N -0.494 120.237 120.570 0.268 0.000 2.722 261 I HA 0.774 4.944 4.170 0.000 0.000 0.295 261 I C -1.573 174.707 176.117 0.272 0.000 1.161 261 I CA -1.270 60.172 61.300 0.236 0.000 1.032 261 I CB 1.898 40.028 38.000 0.217 0.000 1.244 261 I HN 0.863 nan 8.210 nan 0.000 0.421 262 F N 7.970 127.957 119.950 0.062 0.000 2.529 262 F HA 0.770 5.297 4.527 0.000 0.000 0.320 262 F C -2.067 173.735 175.800 0.004 0.000 1.118 262 F CA -0.654 57.389 58.000 0.071 0.000 0.915 262 F CB 1.502 40.549 39.000 0.078 0.000 1.161 262 F HN 0.177 nan 8.300 nan 0.000 0.445 263 L N 7.086 127.760 121.223 -0.915 0.000 2.438 263 L HA 0.382 4.722 4.340 0.000 0.000 0.270 263 L C -1.519 174.919 176.870 -0.720 0.000 0.972 263 L CA -0.623 53.788 54.840 -0.716 0.000 0.831 263 L CB 1.878 43.599 42.059 -0.562 0.000 1.273 263 L HN 0.682 nan 8.230 nan 0.000 0.405 264 Y N 4.476 124.480 120.300 -0.494 0.000 2.748 264 Y HA 0.435 4.985 4.550 0.000 0.000 0.359 264 Y C -2.285 173.529 175.900 -0.143 0.000 1.030 264 Y CA -2.094 55.879 58.100 -0.212 0.000 1.169 264 Y CB 1.204 39.640 38.460 -0.041 0.000 1.127 264 Y HN 0.424 nan 8.280 nan 0.000 0.644 265 P HA 0.121 nan 4.420 nan 0.000 0.272 265 P C -0.254 177.127 177.300 0.137 0.000 1.240 265 P CA -0.143 62.970 63.100 0.021 0.000 0.791 265 P CB 0.996 32.651 31.700 -0.074 0.000 0.978 266 A N 2.150 125.030 122.820 0.099 0.000 2.507 266 A HA 0.269 4.589 4.320 0.000 0.000 0.235 266 A C 0.572 178.225 177.584 0.116 0.000 1.070 266 A CA 0.466 52.558 52.037 0.092 0.000 0.768 266 A CB -0.987 18.047 19.000 0.056 0.000 1.011 266 A HN 0.843 nan 8.150 nan 0.000 0.502 267 N N -0.536 118.225 118.700 0.100 0.000 2.853 267 N HA 0.257 4.997 4.740 0.000 0.000 0.258 267 N C 0.058 175.604 175.510 0.060 0.000 1.444 267 N CA -0.538 52.597 53.050 0.141 0.000 0.837 267 N CB 0.571 39.192 38.487 0.223 0.000 1.489 267 N HN 0.493 nan 8.380 nan 0.000 0.529 268 Q N -0.588 119.271 119.800 0.098 0.000 2.135 268 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 268 Q C 0.761 176.676 176.000 -0.141 0.000 0.981 268 Q CA 1.373 57.187 55.803 0.019 0.000 0.856 268 Q CB -0.032 28.782 28.738 0.126 0.000 0.902 268 Q HN 0.471 nan 8.270 nan 0.000 0.425 269 K N -0.102 120.100 120.400 -0.330 0.000 2.186 269 K HA 0.083 4.403 4.320 0.000 0.000 0.202 269 K C 0.532 177.016 176.600 -0.193 0.000 1.052 269 K CA 0.493 56.568 56.287 -0.354 0.000 0.965 269 K CB 0.540 32.701 32.500 -0.565 0.000 0.746 269 K HN -0.086 nan 8.250 nan 0.000 0.457 270 S N 2.596 118.206 115.700 -0.150 0.000 2.150 270 S HA 0.193 4.663 4.470 0.000 0.000 0.171 270 S C -2.067 172.513 174.600 -0.033 0.000 1.620 270 S CA -1.062 57.088 58.200 -0.083 0.000 1.190 270 S CB 1.470 64.624 63.200 -0.077 0.000 1.102 270 S HN 0.022 nan 8.310 nan 0.000 0.464 271 P HA 0.000 nan 4.420 nan 0.000 0.229 271 P C 0.380 177.679 177.300 -0.001 0.000 1.160 271 P CA 0.752 63.849 63.100 -0.004 0.000 0.777 271 P CB 0.103 31.798 31.700 -0.008 0.000 0.814 272 K N -0.371 120.020 120.400 -0.015 0.000 2.387 272 K HA 0.378 4.698 4.320 0.000 0.000 0.198 272 K C 1.025 177.608 176.600 -0.028 0.000 1.022 272 K CA 0.245 56.521 56.287 -0.018 0.000 1.128 272 K CB 0.043 32.526 32.500 -0.027 0.000 0.853 272 K HN 0.118 nan 8.250 nan 0.000 0.523 273 G N 1.659 110.447 108.800 -0.019 0.000 2.782 273 G HA2 -0.291 3.669 3.960 0.000 0.000 0.228 273 G HA3 -0.291 3.669 3.960 0.000 0.000 0.228 273 G C 0.026 174.825 174.900 -0.169 0.000 1.372 273 G CA -0.018 45.055 45.100 -0.045 0.000 0.862 273 G HN 0.176 nan 8.290 nan 0.000 0.547 274 K N -1.110 119.044 120.400 -0.410 0.000 2.344 274 K HA 0.279 4.599 4.320 0.000 0.000 0.200 274 K C 1.323 177.728 176.600 -0.324 0.000 1.132 274 K CA -0.052 55.953 56.287 -0.469 0.000 0.935 274 K CB 0.026 31.944 32.500 -0.969 0.000 1.089 274 K HN 0.500 nan 8.250 nan 0.000 0.496 275 L N 3.428 124.446 121.223 -0.342 0.000 2.439 275 L HA 0.168 4.508 4.340 0.000 0.000 0.269 275 L C 0.321 177.114 176.870 -0.128 0.000 1.179 275 L CA -0.530 54.210 54.840 -0.168 0.000 0.828 275 L CB 0.516 42.530 42.059 -0.074 0.000 1.106 275 L HN 0.069 nan 8.230 nan 0.000 0.467 276 R N 2.193 122.614 120.500 -0.133 0.000 2.265 276 R HA 0.116 4.456 4.340 0.000 0.000 0.314 276 R C 0.749 176.867 176.300 -0.303 0.000 1.053 276 R CA -0.615 55.326 56.100 -0.265 0.000 0.931 276 R CB 1.084 31.102 30.300 -0.470 0.000 1.024 276 R HN 0.499 nan 8.270 nan 0.000 0.457 277 L N 3.710 124.786 121.223 -0.245 0.000 1.989 277 L HA -0.197 4.143 4.340 0.000 0.000 0.211 277 L C 1.602 178.365 176.870 -0.178 0.000 1.071 277 L CA 1.927 56.670 54.840 -0.162 0.000 0.749 277 L CB -0.486 41.504 42.059 -0.114 0.000 0.890 277 L HN 0.581 nan 8.230 nan 0.000 0.431 278 L N -1.382 119.659 121.223 -0.303 0.000 2.109 278 L HA -0.164 4.176 4.340 0.000 0.000 0.207 278 L C 1.783 178.646 176.870 -0.011 0.000 1.086 278 L CA 1.810 56.564 54.840 -0.145 0.000 0.760 278 L CB -0.600 41.390 42.059 -0.115 0.000 0.910 278 L HN 0.631 nan 8.230 nan 0.000 0.437 279 Y N -4.843 115.495 120.300 0.062 0.000 2.527 279 Y HA 0.443 4.993 4.550 0.000 0.000 0.247 279 Y C 1.503 177.448 175.900 0.076 0.000 1.138 279 Y CA -0.649 57.498 58.100 0.079 0.000 1.228 279 Y CB -0.514 37.978 38.460 0.053 0.000 1.252 279 Y HN 0.072 nan 8.280 nan 0.000 0.531 280 E N -0.064 120.163 120.200 0.045 0.000 2.476 280 E HA 0.068 4.418 4.350 0.000 0.000 0.193 280 E C 1.442 178.068 176.600 0.043 0.000 0.966 280 E CA 0.832 57.275 56.400 0.073 0.000 1.114 280 E CB -0.304 29.431 29.700 0.059 0.000 1.151 280 E HN 0.300 nan 8.360 nan 0.000 0.487 281 C N 1.644 120.949 119.300 0.007 0.000 2.476 281 C HA 0.010 4.470 4.460 0.000 0.000 0.278 281 C C 2.431 177.456 174.990 0.058 0.000 1.274 281 C CA 0.390 59.431 59.018 0.038 0.000 1.713 281 C CB -0.981 26.771 27.740 0.022 0.000 2.039 281 C HN 0.431 nan 8.230 nan 0.000 0.484 282 N N 1.235 119.967 118.700 0.054 0.000 2.061 282 N HA -0.097 4.643 4.740 0.000 0.000 0.193 282 N C -0.714 174.857 175.510 0.101 0.000 1.030 282 N CA 1.758 54.866 53.050 0.096 0.000 0.856 282 N CB -1.579 36.985 38.487 0.129 0.000 1.023 282 N HN 0.364 nan 8.380 nan 0.000 0.424 283 P HA -0.078 nan 4.420 nan 0.000 0.216 283 P C 1.867 179.225 177.300 0.098 0.000 1.153 283 P CA 1.092 64.210 63.100 0.030 0.000 0.844 283 P CB -0.145 31.550 31.700 -0.007 0.000 0.787 284 V N -2.423 117.554 119.914 0.104 0.000 2.548 284 V HA -0.071 4.049 4.120 0.000 0.000 0.249 284 V C 2.257 178.425 176.094 0.123 0.000 1.055 284 V CA 1.686 64.062 62.300 0.125 0.000 1.065 284 V CB -2.075 29.781 31.823 0.054 0.000 0.681 284 V HN 0.005 nan 8.190 nan 0.000 0.462 285 A N -0.248 122.641 122.820 0.116 0.000 1.908 285 A HA -0.218 4.102 4.320 0.000 0.000 0.218 285 A C 2.188 179.842 177.584 0.116 0.000 1.181 285 A CA 2.131 54.232 52.037 0.107 0.000 0.627 285 A CB -1.039 18.023 19.000 0.103 0.000 0.818 285 A HN 0.762 nan 8.150 nan 0.000 0.445 286 Y N 0.447 120.756 120.300 0.014 0.000 2.145 286 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 286 Y C 2.124 178.018 175.900 -0.010 0.000 1.145 286 Y CA 1.779 59.875 58.100 -0.007 0.000 1.148 286 Y CB -0.064 38.373 38.460 -0.039 0.000 0.981 286 Y HN 0.241 nan 8.280 nan 0.000 0.507 287 I N -0.121 120.535 120.570 0.143 0.000 2.179 287 I HA -0.297 3.873 4.170 0.000 0.000 0.242 287 I C 2.277 178.394 176.117 -0.000 0.000 1.088 287 I CA 1.222 62.555 61.300 0.055 0.000 1.357 287 I CB -1.156 36.911 38.000 0.112 0.000 1.051 287 I HN 0.305 nan 8.210 nan 0.000 0.409 288 I N 0.862 121.455 120.570 0.038 0.000 2.226 288 I HA -0.226 3.944 4.170 0.000 0.000 0.245 288 I C 2.532 178.637 176.117 -0.020 0.000 1.100 288 I CA 1.308 62.623 61.300 0.025 0.000 1.374 288 I CB -1.086 36.945 38.000 0.051 0.000 1.057 288 I HN 0.332 nan 8.210 nan 0.000 0.413 289 E N 0.112 120.283 120.200 -0.048 0.000 2.077 289 E HA -0.221 4.129 4.350 0.000 0.000 0.193 289 E C 2.070 178.592 176.600 -0.130 0.000 0.989 289 E CA 0.817 57.168 56.400 -0.082 0.000 0.800 289 E CB -0.046 29.598 29.700 -0.094 0.000 0.746 289 E HN 0.495 nan 8.360 nan 0.000 0.452 290 Q N -0.284 119.389 119.800 -0.212 0.000 2.226 290 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 290 Q C 1.696 177.628 176.000 -0.112 0.000 0.975 290 Q CA 1.028 56.702 55.803 -0.215 0.000 0.866 290 Q CB -0.004 28.552 28.738 -0.304 0.000 0.915 290 Q HN 0.171 nan 8.270 nan 0.000 0.440 291 A N -0.624 122.150 122.820 -0.078 0.000 2.307 291 A HA 0.387 4.707 4.320 0.000 0.000 0.218 291 A C 1.256 178.818 177.584 -0.036 0.000 1.228 291 A CA 0.768 52.776 52.037 -0.048 0.000 0.857 291 A CB -0.001 18.979 19.000 -0.033 0.000 0.897 291 A HN 0.369 nan 8.150 nan 0.000 0.495 292 G N -1.987 106.790 108.800 -0.038 0.000 2.131 292 G HA2 0.022 3.982 3.960 0.000 0.000 0.223 292 G HA3 0.022 3.982 3.960 0.000 0.000 0.223 292 G C 0.600 175.495 174.900 -0.007 0.000 0.990 292 G CA 0.219 45.305 45.100 -0.023 0.000 0.671 292 G HN 1.300 nan 8.290 nan 0.000 0.521 293 G N -1.165 107.632 108.800 -0.005 0.000 2.753 293 G HA2 0.799 4.759 3.960 0.000 0.000 0.285 293 G HA3 0.799 4.759 3.960 0.000 0.000 0.285 293 G C -0.375 174.534 174.900 0.015 0.000 1.344 293 G CA -1.072 44.037 45.100 0.014 0.000 1.050 293 G HN 0.650 nan 8.290 nan 0.000 0.532 294 L N -0.497 120.744 121.223 0.030 0.000 2.370 294 L HA 0.720 5.060 4.340 0.000 0.000 0.266 294 L C -0.297 176.596 176.870 0.039 0.000 1.002 294 L CA -1.083 53.775 54.840 0.030 0.000 0.818 294 L CB 2.459 44.538 42.059 0.034 0.000 1.325 294 L HN 0.638 nan 8.230 nan 0.000 0.418 295 A N 1.207 124.050 122.820 0.039 0.000 2.446 295 A HA 0.671 4.991 4.320 0.000 0.000 0.282 295 A C -0.721 176.889 177.584 0.043 0.000 1.102 295 A CA -0.386 51.681 52.037 0.048 0.000 0.737 295 A CB 1.714 20.751 19.000 0.061 0.000 1.212 295 A HN 0.553 nan 8.150 nan 0.000 0.434 296 T N 0.356 114.931 114.554 0.035 0.000 2.907 296 T HA 0.524 4.874 4.350 0.000 0.000 0.292 296 T C 1.268 175.986 174.700 0.030 0.000 1.043 296 T CA 0.456 62.577 62.100 0.035 0.000 1.003 296 T CB 1.412 70.305 68.868 0.041 0.000 1.084 296 T HN 1.108 nan 8.240 nan 0.000 0.483 297 T N 0.204 114.778 114.554 0.034 0.000 3.113 297 T HA 0.322 4.672 4.350 0.000 0.000 0.256 297 T C 1.637 176.366 174.700 0.050 0.000 1.131 297 T CA 1.078 63.198 62.100 0.032 0.000 1.074 297 T CB -0.306 68.577 68.868 0.026 0.000 0.944 297 T HN 1.509 nan 8.240 nan 0.000 0.516 298 G N -0.160 108.682 108.800 0.069 0.000 2.213 298 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 298 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 298 G C 0.873 175.799 174.900 0.043 0.000 0.991 298 G CA 0.549 45.706 45.100 0.096 0.000 0.629 298 G HN 0.556 nan 8.290 nan 0.000 0.517 299 T N -0.294 114.280 114.554 0.033 0.000 3.019 299 T HA 0.372 4.722 4.350 0.000 0.000 0.247 299 T C 0.617 175.328 174.700 0.018 0.000 0.992 299 T CA 1.499 63.610 62.100 0.019 0.000 1.036 299 T CB 0.423 69.300 68.868 0.015 0.000 1.063 299 T HN 1.014 nan 8.240 nan 0.000 0.476 300 Q N 0.375 120.189 119.800 0.023 0.000 2.687 300 Q HA 0.445 4.785 4.340 0.000 0.000 0.295 300 Q C -3.442 172.575 176.000 0.029 0.000 0.920 300 Q CA -2.328 53.489 55.803 0.023 0.000 0.766 300 Q CB 1.169 29.919 28.738 0.020 0.000 1.467 300 Q HN -0.127 nan 8.270 nan 0.000 0.415 301 P HA -0.002 nan 4.420 nan 0.000 0.268 301 P C 0.740 178.064 177.300 0.040 0.000 1.204 301 P CA -0.174 62.947 63.100 0.036 0.000 0.768 301 P CB 0.777 32.498 31.700 0.035 0.000 0.842 302 V N 3.835 123.776 119.914 0.045 0.000 2.324 302 V HA -0.257 3.863 4.120 0.000 0.000 0.250 302 V C 2.130 178.260 176.094 0.059 0.000 1.060 302 V CA 1.909 64.237 62.300 0.048 0.000 1.042 302 V CB -1.055 30.802 31.823 0.055 0.000 0.650 302 V HN 0.560 nan 8.190 nan 0.000 0.450 303 L N -0.271 120.997 121.223 0.074 0.000 2.549 303 L HA -0.092 4.248 4.340 0.000 0.000 0.229 303 L C 1.615 178.534 176.870 0.083 0.000 1.158 303 L CA 0.889 55.788 54.840 0.099 0.000 0.842 303 L CB -0.453 41.679 42.059 0.121 0.000 0.952 303 L HN 0.370 nan 8.230 nan 0.000 0.452 304 D N -0.926 119.509 120.400 0.058 0.000 2.379 304 D HA 0.085 4.725 4.640 0.000 0.000 0.208 304 D C 0.611 176.930 176.300 0.032 0.000 1.065 304 D CA 0.237 54.264 54.000 0.045 0.000 0.848 304 D CB 0.671 41.493 40.800 0.037 0.000 0.949 304 D HN 0.004 nan 8.370 nan 0.000 0.509 305 V N 1.711 121.642 119.914 0.029 0.000 2.572 305 V HA -0.014 4.106 4.120 0.000 0.000 0.291 305 V C 0.602 176.700 176.094 0.007 0.000 1.039 305 V CA -0.331 61.977 62.300 0.014 0.000 1.055 305 V CB 1.042 32.870 31.823 0.008 0.000 0.969 305 V HN -0.102 nan 8.190 nan 0.000 0.482 306 K N 7.986 128.383 120.400 -0.004 0.000 2.267 306 K HA 0.397 4.717 4.320 0.000 0.000 0.282 306 K C -2.590 173.992 176.600 -0.030 0.000 1.078 306 K CA -1.987 54.289 56.287 -0.017 0.000 0.903 306 K CB 0.783 33.274 32.500 -0.014 0.000 1.111 306 K HN 0.341 nan 8.250 nan 0.000 0.475 307 P HA 0.070 nan 4.420 nan 0.000 0.268 307 P C -0.503 176.764 177.300 -0.055 0.000 1.205 307 P CA 0.014 63.078 63.100 -0.059 0.000 0.771 307 P CB 0.842 32.490 31.700 -0.087 0.000 0.858 308 E N 1.132 121.303 120.200 -0.048 0.000 2.340 308 E HA 0.330 4.681 4.350 0.000 0.000 0.198 308 E C 0.268 176.842 176.600 -0.043 0.000 0.961 308 E CA 0.042 56.419 56.400 -0.039 0.000 0.905 308 E CB 0.475 30.158 29.700 -0.028 0.000 0.884 308 E HN 0.472 nan 8.360 nan 0.000 0.491 309 A N 0.972 123.761 122.820 -0.051 0.000 2.594 309 A HA 0.399 4.719 4.320 0.000 0.000 0.295 309 A C 0.490 178.020 177.584 -0.090 0.000 1.071 309 A CA -0.741 51.264 52.037 -0.053 0.000 0.685 309 A CB 0.623 19.610 19.000 -0.021 0.000 1.285 309 A HN 0.199 nan 8.150 nan 0.000 0.405 310 I N -1.754 118.732 120.570 -0.141 0.000 2.493 310 I HA -0.069 4.101 4.170 0.000 0.000 0.254 310 I C 0.813 176.751 176.117 -0.299 0.000 1.160 310 I CA 1.262 62.413 61.300 -0.249 0.000 1.445 310 I CB -0.247 37.553 38.000 -0.332 0.000 1.086 310 I HN 0.607 nan 8.210 nan 0.000 0.433 311 H N 1.792 120.874 119.070 0.021 0.000 2.487 311 H HA 0.290 4.846 4.556 0.000 0.000 0.290 311 H C 0.176 175.469 175.328 -0.059 0.000 1.081 311 H CA -0.328 55.733 56.048 0.021 0.000 1.116 311 H CB -0.204 29.605 29.762 0.078 0.000 1.560 311 H HN 0.546 nan 8.280 nan 0.000 0.548 312 Q N 1.832 121.621 119.800 -0.017 0.000 2.315 312 Q HA 0.032 4.372 4.340 0.000 0.000 0.289 312 Q C -0.244 175.710 176.000 -0.076 0.000 1.044 312 Q CA 0.092 55.870 55.803 -0.042 0.000 0.920 312 Q CB 0.703 29.405 28.738 -0.059 0.000 1.214 312 Q HN 0.348 nan 8.270 nan 0.000 0.392 313 R N 1.818 122.283 120.500 -0.059 0.000 2.500 313 R HA 0.594 4.934 4.340 0.000 0.000 0.277 313 R C -0.736 175.525 176.300 -0.065 0.000 1.026 313 R CA -0.663 55.390 56.100 -0.078 0.000 1.058 313 R CB 1.408 31.662 30.300 -0.077 0.000 1.078 313 R HN 0.546 nan 8.270 nan 0.000 0.509 314 V N -1.341 118.533 119.914 -0.067 0.000 3.012 314 V HA 0.484 4.604 4.120 0.000 0.000 0.307 314 V C -2.789 173.289 176.094 -0.027 0.000 1.166 314 V CA -3.027 59.251 62.300 -0.038 0.000 0.974 314 V CB 1.967 33.775 31.823 -0.025 0.000 1.040 314 V HN 0.562 nan 8.190 nan 0.000 0.428 315 P HA 0.443 nan 4.420 nan 0.000 0.269 315 P C -1.034 176.284 177.300 0.030 0.000 1.209 315 P CA 0.016 63.133 63.100 0.028 0.000 0.776 315 P CB 0.607 32.329 31.700 0.037 0.000 0.876 316 L N 3.904 125.154 121.223 0.046 0.000 2.438 316 L HA 0.572 4.912 4.340 0.000 0.000 0.270 316 L C -1.541 175.317 176.870 -0.020 0.000 0.972 316 L CA -0.385 54.488 54.840 0.054 0.000 0.831 316 L CB 1.384 43.526 42.059 0.138 0.000 1.273 316 L HN 0.134 nan 8.230 nan 0.000 0.405 317 I N 6.424 126.963 120.570 -0.053 0.000 2.478 317 I HA 0.650 4.820 4.170 0.000 0.000 0.287 317 I C -1.053 175.044 176.117 -0.034 0.000 1.042 317 I CA -0.342 60.857 61.300 -0.167 0.000 1.067 317 I CB 1.854 39.612 38.000 -0.403 0.000 1.233 317 I HN 0.534 nan 8.210 nan 0.000 0.431 318 L N 4.015 125.270 121.223 0.053 0.000 2.415 318 L HA 1.173 5.513 4.340 0.000 0.000 0.256 318 L C -0.077 176.862 176.870 0.115 0.000 1.010 318 L CA -0.301 54.598 54.840 0.097 0.000 0.826 318 L CB 1.711 43.855 42.059 0.142 0.000 1.405 318 L HN 0.795 nan 8.230 nan 0.000 0.410 319 G N -0.516 108.337 108.800 0.090 0.000 2.334 319 G HA2 0.204 4.164 3.960 0.000 0.000 0.249 319 G HA3 0.204 4.164 3.960 0.000 0.000 0.249 319 G C -1.223 173.723 174.900 0.077 0.000 1.327 319 G CA -0.380 44.777 45.100 0.095 0.000 0.979 319 G HN 0.809 nan 8.290 nan 0.000 0.471 320 S N 2.957 118.710 115.700 0.089 0.000 2.546 320 S HA 0.313 4.783 4.470 0.000 0.000 0.290 320 S C -0.824 173.826 174.600 0.083 0.000 1.290 320 S CA 0.183 58.431 58.200 0.080 0.000 1.069 320 S CB 1.553 64.811 63.200 0.096 0.000 0.846 320 S HN 0.484 nan 8.310 nan 0.000 0.495 321 P HA -0.125 nan 4.420 nan 0.000 0.216 321 P C 0.955 178.299 177.300 0.074 0.000 1.153 321 P CA 1.142 64.276 63.100 0.058 0.000 0.848 321 P CB 0.195 31.920 31.700 0.041 0.000 0.787 322 E N -0.348 119.903 120.200 0.085 0.000 2.110 322 E HA -0.159 4.191 4.350 0.000 0.000 0.193 322 E C 1.754 178.438 176.600 0.141 0.000 0.988 322 E CA 0.959 57.419 56.400 0.100 0.000 0.804 322 E CB -0.314 29.445 29.700 0.098 0.000 0.745 322 E HN 0.300 nan 8.360 nan 0.000 0.458 323 D N 0.128 120.634 120.400 0.175 0.000 2.117 323 D HA -0.108 4.532 4.640 0.000 0.000 0.198 323 D C 2.083 178.488 176.300 0.175 0.000 0.982 323 D CA 0.837 54.987 54.000 0.249 0.000 0.828 323 D CB -0.030 40.957 40.800 0.312 0.000 0.967 323 D HN 0.044 nan 8.370 nan 0.000 0.464 324 V N 1.180 121.156 119.914 0.104 0.000 2.515 324 V HA -0.221 3.899 4.120 0.000 0.000 0.250 324 V C 2.448 178.590 176.094 0.080 0.000 1.058 324 V CA 1.444 63.775 62.300 0.053 0.000 1.064 324 V CB -0.472 31.373 31.823 0.038 0.000 0.675 324 V HN 0.158 nan 8.190 nan 0.000 0.461 325 Q N -0.298 119.551 119.800 0.082 0.000 2.079 325 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 325 Q C 2.300 178.345 176.000 0.075 0.000 0.974 325 Q CA 1.640 57.483 55.803 0.068 0.000 0.840 325 Q CB -0.154 28.619 28.738 0.059 0.000 0.898 325 Q HN 0.692 nan 8.270 nan 0.000 0.430 326 E N -0.117 120.156 120.200 0.122 0.000 2.085 326 E HA -0.234 4.116 4.350 0.000 0.000 0.194 326 E C 1.699 178.385 176.600 0.143 0.000 0.994 326 E CA 1.116 57.612 56.400 0.161 0.000 0.801 326 E CB -0.178 29.683 29.700 0.268 0.000 0.743 326 E HN 0.358 nan 8.360 nan 0.000 0.453 327 Y N 1.477 121.713 120.300 -0.108 0.000 2.145 327 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 327 Y C 2.012 177.810 175.900 -0.171 0.000 1.145 327 Y CA 1.466 59.330 58.100 -0.394 0.000 1.148 327 Y CB -0.216 37.823 38.460 -0.701 0.000 0.981 327 Y HN -0.061 nan 8.280 nan 0.000 0.507 328 L N -0.916 120.274 121.223 -0.055 0.000 2.131 328 L HA -0.238 4.102 4.340 0.000 0.000 0.210 328 L C 2.265 179.063 176.870 -0.120 0.000 1.092 328 L CA 1.701 56.488 54.840 -0.088 0.000 0.759 328 L CB -0.886 41.179 42.059 0.011 0.000 0.903 328 L HN 0.232 nan 8.230 nan 0.000 0.435 329 T N -1.108 113.401 114.554 -0.075 0.000 2.746 329 T HA -0.194 4.156 4.350 0.000 0.000 0.267 329 T C 2.058 176.699 174.700 -0.098 0.000 1.039 329 T CA 1.522 63.586 62.100 -0.059 0.000 1.142 329 T CB -0.400 68.459 68.868 -0.016 0.000 0.866 329 T HN 0.410 nan 8.240 nan 0.000 0.444 330 C N 1.065 120.276 119.300 -0.148 0.000 2.429 330 C HA -0.026 4.435 4.460 0.000 0.000 0.277 330 C C 2.860 177.711 174.990 -0.232 0.000 1.262 330 C CA 0.175 59.083 59.018 -0.183 0.000 1.733 330 C CB -1.243 26.372 27.740 -0.209 0.000 2.010 330 C HN 0.368 nan 8.230 nan 0.000 0.483 331 V N 0.367 120.076 119.914 -0.341 0.000 2.343 331 V HA -0.289 3.831 4.120 0.000 0.000 0.247 331 V C 2.468 178.482 176.094 -0.133 0.000 1.051 331 V CA 2.182 64.328 62.300 -0.257 0.000 1.036 331 V CB -0.893 30.773 31.823 -0.261 0.000 0.654 331 V HN 0.608 nan 8.190 nan 0.000 0.451 332 Q N 0.502 120.236 119.800 -0.110 0.000 2.046 332 Q HA -0.266 4.074 4.340 0.000 0.000 0.200 332 Q C 2.291 178.258 176.000 -0.055 0.000 0.975 332 Q CA 2.157 57.921 55.803 -0.064 0.000 0.836 332 Q CB -0.089 28.619 28.738 -0.049 0.000 0.896 332 Q HN 0.778 nan 8.270 nan 0.000 0.428 333 K N -0.789 119.574 120.400 -0.061 0.000 2.288 333 K HA -0.038 4.282 4.320 0.000 0.000 0.201 333 K C 1.058 177.632 176.600 -0.045 0.000 1.048 333 K CA 1.427 57.686 56.287 -0.047 0.000 0.956 333 K CB 0.134 32.607 32.500 -0.044 0.000 0.746 333 K HN 0.108 nan 8.250 nan 0.000 0.461 334 N N 0.739 119.405 118.700 -0.057 0.000 2.280 334 N HA -0.015 4.725 4.740 0.000 0.000 0.192 334 N C 0.905 176.393 175.510 -0.038 0.000 1.109 334 N CA 0.071 53.093 53.050 -0.047 0.000 0.855 334 N CB 0.426 38.879 38.487 -0.056 0.000 0.974 334 N HN 0.346 nan 8.380 nan 0.000 0.482 335 Q N 0.859 120.635 119.800 -0.039 0.000 2.297 335 Q HA -0.027 4.313 4.340 0.000 0.000 0.208 335 Q C 0.300 176.290 176.000 -0.018 0.000 0.981 335 Q CA 0.655 56.441 55.803 -0.028 0.000 0.876 335 Q CB 0.091 28.812 28.738 -0.027 0.000 0.921 335 Q HN 0.368 nan 8.270 nan 0.000 0.446 336 A N 0.000 122.810 122.820 -0.017 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 336 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486