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 3ifc_1_B DATA FIRST_RESID 9 DATA SEQUENCE DMLTLTRYVM EKGRQAKGTG ELTQLLNSML TAIKAISSAV RKAGLAHLYG DATA SEQUENCE IAGXXXXXXX QVKKLDVLSN SLVINMLQSS YSTCVLVSEE NKDAIITAKE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LASIGTIFAI YRKTSXDEPS 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 0.000 176.352 176.300 0.087 0.000 2.045 9 D CA 0.000 54.041 54.000 0.069 0.000 0.868 9 D CB 0.000 40.831 40.800 0.052 0.000 0.688 10 M N 1.227 120.907 119.600 0.133 0.000 2.374 10 M HA 0.010 4.490 4.480 0.001 0.000 0.264 10 M C 2.058 178.449 176.300 0.153 0.000 1.067 10 M CA 0.802 56.193 55.300 0.152 0.000 1.103 10 M CB -0.344 32.385 32.600 0.216 0.000 1.402 10 M HN 0.408 nan 8.290 nan 0.000 0.444 11 L N -0.724 120.585 121.223 0.144 0.000 3.412 11 L HA -0.292 4.048 4.340 0.001 0.000 0.253 11 L C 0.631 177.597 176.870 0.160 0.000 4.367 11 L CA 2.281 57.188 54.840 0.113 0.000 0.793 11 L CB -1.742 40.365 42.059 0.080 0.000 3.488 11 L HN 0.499 nan 8.230 nan 0.000 0.786 12 T N -1.357 113.299 114.554 0.169 0.000 2.922 12 T HA 0.417 4.767 4.350 0.001 0.000 0.285 12 T C 0.878 175.707 174.700 0.216 0.000 1.005 12 T CA -0.020 62.188 62.100 0.180 0.000 1.061 12 T CB 2.085 71.023 68.868 0.116 0.000 1.007 12 T HN 0.356 nan 8.240 nan 0.000 0.502 13 L N 2.554 123.865 121.223 0.146 0.000 2.046 13 L HA 0.032 4.373 4.340 0.001 0.000 0.208 13 L C 2.565 179.412 176.870 -0.039 0.000 1.077 13 L CA 2.112 56.870 54.840 -0.137 0.000 0.747 13 L CB -1.517 40.215 42.059 -0.544 0.000 0.896 13 L HN 0.976 nan 8.230 nan 0.000 0.432 14 T N -0.152 114.407 114.554 0.010 0.000 2.665 14 T HA -0.217 4.133 4.350 0.001 0.000 0.268 14 T C 2.000 176.724 174.700 0.040 0.000 1.035 14 T CA 1.824 63.931 62.100 0.012 0.000 1.151 14 T CB -0.249 68.632 68.868 0.022 0.000 0.862 14 T HN 0.374 nan 8.240 nan 0.000 0.438 15 R N -0.516 120.032 120.500 0.079 0.000 2.092 15 R HA -0.044 4.296 4.340 0.001 0.000 0.231 15 R C 2.321 178.684 176.300 0.105 0.000 1.119 15 R CA 1.167 57.315 56.100 0.080 0.000 0.970 15 R CB -0.524 29.831 30.300 0.091 0.000 0.864 15 R HN 0.449 nan 8.270 nan 0.000 0.440 16 Y N 1.350 121.677 120.300 0.045 0.000 2.114 16 Y HA -0.252 4.299 4.550 0.000 0.000 0.284 16 Y C 2.258 178.174 175.900 0.026 0.000 1.143 16 Y CA 1.468 59.612 58.100 0.074 0.000 1.135 16 Y CB -0.280 38.295 38.460 0.192 0.000 0.980 16 Y HN -0.251 nan 8.280 nan 0.000 0.499 17 V N 0.064 120.039 119.914 0.102 0.000 2.343 17 V HA -0.341 3.779 4.120 0.001 0.000 0.247 17 V C 2.345 178.407 176.094 -0.054 0.000 1.051 17 V CA 2.078 64.375 62.300 -0.004 0.000 1.036 17 V CB -0.683 31.119 31.823 -0.036 0.000 0.654 17 V HN 0.534 nan 8.190 nan 0.000 0.451 18 M N 0.443 120.022 119.600 -0.035 0.000 2.086 18 M HA -0.147 4.333 4.480 0.001 0.000 0.261 18 M C 1.945 178.210 176.300 -0.058 0.000 1.067 18 M CA 2.013 57.291 55.300 -0.038 0.000 1.116 18 M CB -0.558 32.031 32.600 -0.018 0.000 1.348 18 M HN 0.262 nan 8.290 nan 0.000 0.407 19 E N -0.017 120.134 120.200 -0.081 0.000 2.106 19 E HA -0.146 4.204 4.350 0.001 0.000 0.192 19 E C 1.762 178.278 176.600 -0.139 0.000 0.984 19 E CA 1.298 57.637 56.400 -0.102 0.000 0.806 19 E CB -0.088 29.545 29.700 -0.112 0.000 0.750 19 E HN 0.308 nan 8.360 nan 0.000 0.458 20 K N -0.528 119.751 120.400 -0.202 0.000 2.148 20 K HA 0.039 4.359 4.320 0.001 0.000 0.204 20 K C 2.047 178.592 176.600 -0.092 0.000 1.050 20 K CA 1.090 57.269 56.287 -0.180 0.000 0.942 20 K CB -0.786 31.577 32.500 -0.229 0.000 0.724 20 K HN 0.268 nan 8.250 nan 0.000 0.446 21 G N 1.321 110.077 108.800 -0.073 0.000 2.402 21 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 21 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 21 G C 1.657 176.538 174.900 -0.032 0.000 1.162 21 G CA 0.351 45.425 45.100 -0.042 0.000 0.777 21 G HN 0.273 nan 8.290 nan 0.000 0.539 22 R N -0.015 120.462 120.500 -0.038 0.000 2.081 22 R HA -0.059 4.281 4.340 0.001 0.000 0.235 22 R C 2.786 179.069 176.300 -0.029 0.000 1.131 22 R CA 1.528 57.610 56.100 -0.029 0.000 0.960 22 R CB -0.345 29.937 30.300 -0.030 0.000 0.856 22 R HN 0.416 nan 8.270 nan 0.000 0.436 23 Q N 0.094 119.869 119.800 -0.042 0.000 2.084 23 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 23 Q C 2.105 178.092 176.000 -0.022 0.000 0.978 23 Q CA 1.485 57.267 55.803 -0.035 0.000 0.844 23 Q CB -0.095 28.612 28.738 -0.052 0.000 0.898 23 Q HN 0.377 nan 8.270 nan 0.000 0.426 24 A N 0.980 123.788 122.820 -0.020 0.000 2.172 24 A HA -0.138 4.182 4.320 0.001 0.000 0.216 24 A C 0.470 178.056 177.584 0.003 0.000 1.154 24 A CA 0.700 52.735 52.037 -0.004 0.000 0.701 24 A CB -0.232 18.768 19.000 0.001 0.000 0.789 24 A HN 0.347 nan 8.150 nan 0.000 0.465 25 K N -1.336 119.063 120.400 -0.002 0.000 3.035 25 K HA -0.171 4.150 4.320 0.001 0.000 0.262 25 K C 0.632 177.239 176.600 0.012 0.000 1.024 25 K CA 0.203 56.492 56.287 0.003 0.000 0.748 25 K CB -2.345 30.158 32.500 0.005 0.000 1.247 25 K HN 0.667 nan 8.250 nan 0.000 0.482 26 G N 0.623 109.431 108.800 0.014 0.000 2.636 26 G HA2 0.143 4.103 3.960 0.001 0.000 0.246 26 G HA3 0.143 4.103 3.960 0.001 0.000 0.246 26 G C 1.137 176.053 174.900 0.025 0.000 1.216 26 G CA 0.171 45.288 45.100 0.029 0.000 0.854 26 G HN 0.296 nan 8.290 nan 0.000 0.572 27 T N -2.564 112.013 114.554 0.038 0.000 3.113 27 T HA 0.327 4.677 4.350 0.001 0.000 0.256 27 T C 1.753 176.469 174.700 0.027 0.000 1.131 27 T CA 0.956 63.075 62.100 0.030 0.000 1.074 27 T CB 0.129 69.019 68.868 0.037 0.000 0.944 27 T HN 2.071 nan 8.240 nan 0.000 0.516 28 G N 1.006 109.823 108.800 0.029 0.000 2.195 28 G HA2 -0.271 3.689 3.960 0.001 0.000 0.224 28 G HA3 -0.271 3.689 3.960 0.001 0.000 0.224 28 G C 0.590 175.508 174.900 0.029 0.000 0.990 28 G CA 0.475 45.584 45.100 0.016 0.000 0.639 28 G HN 0.554 nan 8.290 nan 0.000 0.514 29 E N -0.375 119.869 120.200 0.073 0.000 2.047 29 E HA -0.005 4.345 4.350 0.001 0.000 0.191 29 E C 2.456 179.093 176.600 0.061 0.000 0.987 29 E CA 1.427 57.900 56.400 0.122 0.000 0.799 29 E CB -0.111 29.725 29.700 0.226 0.000 0.752 29 E HN 0.504 nan 8.360 nan 0.000 0.449 30 L N 0.755 121.973 121.223 -0.007 0.000 2.056 30 L HA -0.114 4.226 4.340 0.001 0.000 0.207 30 L C 2.280 179.047 176.870 -0.171 0.000 1.078 30 L CA 1.971 56.645 54.840 -0.276 0.000 0.749 30 L CB -0.814 41.053 42.059 -0.320 0.000 0.901 30 L HN 0.110 nan 8.230 nan 0.000 0.433 31 T N -0.516 113.984 114.554 -0.089 0.000 2.665 31 T HA -0.226 4.125 4.350 0.001 0.000 0.268 31 T C 1.841 176.497 174.700 -0.074 0.000 1.035 31 T CA 1.673 63.728 62.100 -0.074 0.000 1.151 31 T CB -0.198 68.642 68.868 -0.045 0.000 0.862 31 T HN 0.399 nan 8.240 nan 0.000 0.438 32 Q N 0.384 120.154 119.800 -0.050 0.000 2.124 32 Q HA 0.014 4.354 4.340 0.001 0.000 0.202 32 Q C 2.416 178.377 176.000 -0.066 0.000 0.977 32 Q CA 0.925 56.705 55.803 -0.039 0.000 0.850 32 Q CB -0.662 28.076 28.738 0.001 0.000 0.901 32 Q HN 0.502 nan 8.270 nan 0.000 0.429 33 L N 0.230 121.398 121.223 -0.092 0.000 1.994 33 L HA -0.199 4.141 4.340 0.001 0.000 0.208 33 L C 2.263 179.020 176.870 -0.189 0.000 1.071 33 L CA 1.088 55.846 54.840 -0.136 0.000 0.745 33 L CB -0.255 41.684 42.059 -0.200 0.000 0.892 33 L HN 0.192 nan 8.230 nan 0.000 0.431 34 L N -0.060 121.048 121.223 -0.192 0.000 2.046 34 L HA -0.239 4.101 4.340 0.001 0.000 0.208 34 L C 2.390 179.141 176.870 -0.199 0.000 1.077 34 L CA 1.106 55.819 54.840 -0.211 0.000 0.747 34 L CB -0.823 41.140 42.059 -0.159 0.000 0.896 34 L HN 0.384 nan 8.230 nan 0.000 0.432 35 N N -0.319 118.297 118.700 -0.141 0.000 2.104 35 N HA -0.148 4.593 4.740 0.001 0.000 0.190 35 N C 2.024 177.464 175.510 -0.117 0.000 1.024 35 N CA 1.636 54.620 53.050 -0.110 0.000 0.853 35 N CB -0.321 38.125 38.487 -0.069 0.000 1.008 35 N HN 0.222 nan 8.380 nan 0.000 0.424 36 S N 0.937 116.561 115.700 -0.126 0.000 2.368 36 S HA -0.105 4.366 4.470 0.001 0.000 0.225 36 S C 1.941 176.430 174.600 -0.185 0.000 1.030 36 S CA 0.909 59.033 58.200 -0.127 0.000 0.999 36 S CB -0.170 62.964 63.200 -0.111 0.000 0.844 36 S HN 0.226 nan 8.310 nan 0.000 0.459 37 M N 1.637 121.073 119.600 -0.274 0.000 2.086 37 M HA 0.007 4.488 4.480 0.001 0.000 0.261 37 M C 1.714 177.828 176.300 -0.309 0.000 1.067 37 M CA 1.413 56.473 55.300 -0.400 0.000 1.116 37 M CB -0.578 31.605 32.600 -0.694 0.000 1.348 37 M HN 0.160 nan 8.290 nan 0.000 0.407 38 L N -0.715 120.351 121.223 -0.262 0.000 2.083 38 L HA -0.185 4.155 4.340 0.001 0.000 0.209 38 L C 2.204 179.069 176.870 -0.009 0.000 1.083 38 L CA 1.898 56.641 54.840 -0.162 0.000 0.752 38 L CB -1.962 39.977 42.059 -0.200 0.000 0.899 38 L HN 0.361 nan 8.230 nan 0.000 0.433 39 T N 0.197 114.728 114.554 -0.038 0.000 2.746 39 T HA -0.139 4.211 4.350 0.001 0.000 0.267 39 T C 2.005 176.697 174.700 -0.013 0.000 1.039 39 T CA 1.317 63.413 62.100 -0.007 0.000 1.142 39 T CB -0.138 68.712 68.868 -0.031 0.000 0.866 39 T HN 0.431 nan 8.240 nan 0.000 0.444 40 A N 1.168 123.951 122.820 -0.062 0.000 1.908 40 A HA -0.068 4.252 4.320 0.001 0.000 0.218 40 A C 2.272 179.853 177.584 -0.005 0.000 1.181 40 A CA 1.370 53.366 52.037 -0.067 0.000 0.627 40 A CB -0.843 18.071 19.000 -0.145 0.000 0.818 40 A HN 0.528 nan 8.150 nan 0.000 0.445 41 I N -0.528 120.063 120.570 0.035 0.000 2.226 41 I HA -0.283 3.887 4.170 0.001 0.000 0.245 41 I C 2.473 178.732 176.117 0.236 0.000 1.100 41 I CA 1.597 63.008 61.300 0.185 0.000 1.374 41 I CB -0.212 37.899 38.000 0.184 0.000 1.057 41 I HN 0.291 nan 8.210 nan 0.000 0.413 42 K N 0.665 121.180 120.400 0.192 0.000 2.097 42 K HA -0.102 4.219 4.320 0.001 0.000 0.205 42 K C 2.274 178.891 176.600 0.028 0.000 1.050 42 K CA 1.382 57.739 56.287 0.117 0.000 0.938 42 K CB -0.223 32.317 32.500 0.067 0.000 0.718 42 K HN 0.309 nan 8.250 nan 0.000 0.442 43 A N 1.576 124.401 122.820 0.010 0.000 1.902 43 A HA -0.139 4.182 4.320 0.001 0.000 0.217 43 A C 2.116 179.664 177.584 -0.060 0.000 1.181 43 A CA 1.237 53.258 52.037 -0.027 0.000 0.623 43 A CB -0.542 18.441 19.000 -0.029 0.000 0.818 43 A HN 0.155 nan 8.150 nan 0.000 0.443 44 I N -0.899 119.631 120.570 -0.067 0.000 2.179 44 I HA -0.223 3.947 4.170 0.001 0.000 0.242 44 I C 2.819 178.719 176.117 -0.360 0.000 1.088 44 I CA 1.426 62.623 61.300 -0.172 0.000 1.357 44 I CB -0.353 37.571 38.000 -0.127 0.000 1.051 44 I HN 0.380 nan 8.210 nan 0.000 0.409 45 S N 0.042 115.553 115.700 -0.314 0.000 2.359 45 S HA -0.293 4.177 4.470 0.001 0.000 0.223 45 S C 2.324 176.823 174.600 -0.169 0.000 1.039 45 S CA 2.232 60.259 58.200 -0.288 0.000 1.042 45 S CB -0.430 62.804 63.200 0.057 0.000 0.915 45 S HN 0.484 nan 8.310 nan 0.000 0.439 46 S N 0.571 116.211 115.700 -0.101 0.000 2.374 46 S HA -0.133 4.337 4.470 0.001 0.000 0.227 46 S C 2.014 176.566 174.600 -0.079 0.000 1.037 46 S CA 1.709 59.865 58.200 -0.072 0.000 1.024 46 S CB -0.746 62.422 63.200 -0.054 0.000 0.861 46 S HN 0.686 nan 8.310 nan 0.000 0.456 47 A N 0.344 123.103 122.820 -0.102 0.000 1.929 47 A HA 0.074 4.394 4.320 0.001 0.000 0.216 47 A C 2.336 179.863 177.584 -0.095 0.000 1.176 47 A CA 1.481 53.467 52.037 -0.084 0.000 0.628 47 A CB -0.832 18.120 19.000 -0.080 0.000 0.816 47 A HN 0.451 nan 8.150 nan 0.000 0.444 48 V N -0.198 119.616 119.914 -0.166 0.000 2.427 48 V HA -0.182 3.938 4.120 0.001 0.000 0.248 48 V C 2.482 178.527 176.094 -0.081 0.000 1.051 48 V CA 2.082 64.287 62.300 -0.158 0.000 1.048 48 V CB -0.712 30.915 31.823 -0.328 0.000 0.666 48 V HN 0.438 nan 8.190 nan 0.000 0.456 49 R N 0.056 120.512 120.500 -0.074 0.000 2.323 49 R HA 0.068 4.408 4.340 0.001 0.000 0.198 49 R C 0.680 176.968 176.300 -0.020 0.000 0.988 49 R CA 0.132 56.212 56.100 -0.033 0.000 1.041 49 R CB -0.138 30.146 30.300 -0.026 0.000 0.926 49 R HN 0.254 nan 8.270 nan 0.000 0.476 50 K N -1.926 118.461 120.400 -0.021 0.000 3.338 50 K HA -0.145 4.176 4.320 0.001 0.000 0.292 50 K C -0.551 176.056 176.600 0.011 0.000 1.268 50 K CA 0.850 57.138 56.287 0.002 0.000 0.853 50 K CB -2.669 29.837 32.500 0.009 0.000 1.342 50 K HN 0.322 nan 8.250 nan 0.000 0.501 51 A N 0.377 123.197 122.820 -0.000 0.000 2.566 51 A HA 0.385 4.706 4.320 0.001 0.000 0.245 51 A C 1.648 179.250 177.584 0.032 0.000 1.056 51 A CA 1.658 53.701 52.037 0.010 0.000 0.757 51 A CB -0.236 18.759 19.000 -0.008 0.000 0.979 51 A HN 1.368 nan 8.150 nan 0.000 0.508 52 G N 1.294 110.134 108.800 0.068 0.000 2.179 52 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 52 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 52 G C 0.777 175.771 174.900 0.156 0.000 0.977 52 G CA 0.662 45.836 45.100 0.123 0.000 0.641 52 G HN 1.530 nan 8.290 nan 0.000 0.533 53 L N 0.909 122.203 121.223 0.119 0.000 2.081 53 L HA 0.246 4.586 4.340 0.001 0.000 0.212 53 L C 2.964 179.962 176.870 0.213 0.000 1.080 53 L CA 3.153 58.090 54.840 0.161 0.000 0.754 53 L CB -0.582 41.537 42.059 0.100 0.000 0.893 53 L HN 0.721 nan 8.230 nan 0.000 0.433 54 A N -1.741 121.152 122.820 0.122 0.000 1.972 54 A HA -0.237 4.083 4.320 0.001 0.000 0.219 54 A C 2.163 179.764 177.584 0.028 0.000 1.169 54 A CA 1.664 53.735 52.037 0.057 0.000 0.635 54 A CB -0.905 18.072 19.000 -0.039 0.000 0.810 54 A HN 0.676 nan 8.150 nan 0.000 0.446 55 H N -0.474 118.641 119.070 0.076 0.000 2.423 55 H HA 0.025 4.581 4.556 0.000 0.000 0.297 55 H C 1.980 177.330 175.328 0.036 0.000 1.075 55 H CA 1.394 57.470 56.048 0.047 0.000 1.342 55 H CB -0.115 29.661 29.762 0.024 0.000 1.395 55 H HN 0.405 nan 8.280 nan 0.000 0.530 56 L N -0.110 121.208 121.223 0.159 0.000 2.131 56 L HA -0.197 4.143 4.340 0.001 0.000 0.210 56 L C 1.315 178.104 176.870 -0.134 0.000 1.092 56 L CA 1.179 56.029 54.840 0.016 0.000 0.759 56 L CB -0.337 41.738 42.059 0.027 0.000 0.903 56 L HN 0.257 nan 8.230 nan 0.000 0.435 57 Y N -0.449 119.856 120.300 0.007 0.000 2.493 57 Y HA 0.233 4.783 4.550 0.000 0.000 0.275 57 Y C 1.458 177.345 175.900 -0.022 0.000 1.183 57 Y CA 0.372 58.467 58.100 -0.009 0.000 1.258 57 Y CB 0.402 38.854 38.460 -0.013 0.000 1.108 57 Y HN 0.238 nan 8.280 nan 0.000 0.521 58 G N 0.507 109.335 108.800 0.046 0.000 2.140 58 G HA2 -0.296 3.665 3.960 0.001 0.000 0.211 58 G HA3 -0.296 3.665 3.960 0.001 0.000 0.211 58 G C 0.993 175.885 174.900 -0.013 0.000 1.013 58 G CA 0.355 45.462 45.100 0.012 0.000 0.705 58 G HN 0.534 nan 8.290 nan 0.000 0.508 59 I N -0.073 120.457 120.570 -0.066 0.000 2.361 59 I HA 0.074 4.244 4.170 0.001 0.000 0.251 59 I C 2.311 178.366 176.117 -0.103 0.000 1.133 59 I CA 2.060 63.286 61.300 -0.123 0.000 1.413 59 I CB 0.042 37.895 38.000 -0.246 0.000 1.073 59 I HN 0.434 nan 8.210 nan 0.000 0.424 60 A N 0.570 123.342 122.820 -0.080 0.000 2.460 60 A HA 0.510 4.830 4.320 0.001 0.000 0.258 60 A C 0.898 178.489 177.584 0.012 0.000 1.300 60 A CA 0.382 52.415 52.037 -0.007 0.000 0.913 60 A CB -0.791 18.258 19.000 0.081 0.000 1.031 60 A HN 0.629 nan 8.150 nan 0.000 0.512 70 V N 1.360 121.286 119.914 0.020 0.000 2.427 70 V HA -0.121 3.999 4.120 0.001 0.000 0.248 70 V C 2.007 178.111 176.094 0.016 0.000 1.051 70 V CA 2.081 64.394 62.300 0.021 0.000 1.048 70 V CB -0.178 31.661 31.823 0.027 0.000 0.666 70 V HN 0.196 nan 8.190 nan 0.000 0.456 71 K N 0.226 120.633 120.400 0.012 0.000 2.026 71 K HA -0.207 4.113 4.320 0.001 0.000 0.208 71 K C 2.275 178.879 176.600 0.006 0.000 1.048 71 K CA 2.102 58.394 56.287 0.008 0.000 0.929 71 K CB -0.250 32.253 32.500 0.005 0.000 0.713 71 K HN 0.537 nan 8.250 nan 0.000 0.439 72 K N 0.534 120.936 120.400 0.004 0.000 2.063 72 K HA -0.175 4.146 4.320 0.001 0.000 0.208 72 K C 2.086 178.686 176.600 0.001 0.000 1.048 72 K CA 1.161 57.448 56.287 0.000 0.000 0.928 72 K CB -0.174 32.324 32.500 -0.003 0.000 0.713 72 K HN 0.023 nan 8.250 nan 0.000 0.442 73 L N 1.416 122.641 121.223 0.003 0.000 2.109 73 L HA -0.124 4.216 4.340 0.001 0.000 0.207 73 L C 1.435 178.309 176.870 0.007 0.000 1.086 73 L CA 1.804 56.644 54.840 -0.001 0.000 0.760 73 L CB -0.335 41.723 42.059 -0.002 0.000 0.910 73 L HN 0.100 nan 8.230 nan 0.000 0.437 74 D N -0.795 119.615 120.400 0.015 0.000 2.104 74 D HA -0.181 4.459 4.640 0.001 0.000 0.194 74 D C 2.292 178.607 176.300 0.025 0.000 0.994 74 D CA 1.756 55.770 54.000 0.024 0.000 0.830 74 D CB -0.175 40.636 40.800 0.019 0.000 0.959 74 D HN 0.244 nan 8.370 nan 0.000 0.452 75 V N 0.986 120.909 119.914 0.015 0.000 2.307 75 V HA -0.199 3.921 4.120 0.001 0.000 0.245 75 V C 2.488 178.591 176.094 0.015 0.000 1.045 75 V CA 0.981 63.290 62.300 0.015 0.000 1.024 75 V CB -0.470 31.357 31.823 0.007 0.000 0.651 75 V HN 0.125 nan 8.190 nan 0.000 0.449 76 L N 0.438 121.665 121.223 0.006 0.000 1.971 76 L HA -0.198 4.142 4.340 0.001 0.000 0.215 76 L C 2.559 179.430 176.870 0.001 0.000 1.072 76 L CA 2.477 57.316 54.840 -0.002 0.000 0.758 76 L CB -0.930 41.121 42.059 -0.012 0.000 0.889 76 L HN 0.310 nan 8.230 nan 0.000 0.433 77 S N -0.282 115.422 115.700 0.007 0.000 2.370 77 S HA -0.230 4.241 4.470 0.001 0.000 0.226 77 S C 1.813 176.441 174.600 0.047 0.000 1.033 77 S CA 1.543 59.753 58.200 0.018 0.000 1.011 77 S CB -0.701 62.520 63.200 0.036 0.000 0.852 77 S HN 0.627 nan 8.310 nan 0.000 0.457 78 N N 1.270 120.017 118.700 0.078 0.000 2.084 78 N HA -0.052 4.689 4.740 0.001 0.000 0.190 78 N C 1.704 177.268 175.510 0.091 0.000 1.030 78 N CA 1.685 54.820 53.050 0.142 0.000 0.849 78 N CB -0.385 38.170 38.487 0.113 0.000 1.012 78 N HN 0.219 nan 8.380 nan 0.000 0.423 79 S N 0.196 115.922 115.700 0.043 0.000 2.368 79 S HA -0.048 4.422 4.470 0.001 0.000 0.225 79 S C 1.963 176.557 174.600 -0.011 0.000 1.030 79 S CA 0.797 59.008 58.200 0.018 0.000 0.999 79 S CB -0.357 62.847 63.200 0.007 0.000 0.844 79 S HN 0.297 nan 8.310 nan 0.000 0.459 80 L N 0.948 122.157 121.223 -0.024 0.000 1.989 80 L HA -0.131 4.209 4.340 0.001 0.000 0.211 80 L C 2.395 179.205 176.870 -0.100 0.000 1.071 80 L CA 1.104 55.913 54.840 -0.051 0.000 0.749 80 L CB -0.743 41.287 42.059 -0.048 0.000 0.890 80 L HN 0.200 nan 8.230 nan 0.000 0.431 81 V N -0.032 119.793 119.914 -0.148 0.000 2.307 81 V HA -0.290 3.831 4.120 0.001 0.000 0.245 81 V C 2.304 178.222 176.094 -0.292 0.000 1.045 81 V CA 1.862 63.962 62.300 -0.333 0.000 1.024 81 V CB -0.343 31.085 31.823 -0.659 0.000 0.651 81 V HN 0.299 nan 8.190 nan 0.000 0.449 82 I N 0.412 120.907 120.570 -0.125 0.000 2.127 82 I HA -0.306 3.865 4.170 0.001 0.000 0.241 82 I C 2.333 178.422 176.117 -0.046 0.000 1.075 82 I CA 2.216 63.509 61.300 -0.013 0.000 1.334 82 I CB -0.567 37.485 38.000 0.086 0.000 1.040 82 I HN 0.358 nan 8.210 nan 0.000 0.405 83 N N -0.020 118.653 118.700 -0.046 0.000 2.084 83 N HA -0.172 4.568 4.740 0.001 0.000 0.190 83 N C 1.814 177.290 175.510 -0.056 0.000 1.030 83 N CA 1.354 54.378 53.050 -0.043 0.000 0.849 83 N CB -0.064 38.404 38.487 -0.032 0.000 1.012 83 N HN 0.139 nan 8.380 nan 0.000 0.423 84 M N 0.132 119.684 119.600 -0.080 0.000 2.117 84 M HA -0.059 4.422 4.480 0.001 0.000 0.262 84 M C 1.878 178.123 176.300 -0.091 0.000 1.065 84 M CA 1.237 56.487 55.300 -0.084 0.000 1.114 84 M CB -1.048 31.485 32.600 -0.112 0.000 1.361 84 M HN 0.219 nan 8.290 nan 0.000 0.408 85 L N -0.824 120.326 121.223 -0.122 0.000 2.056 85 L HA -0.220 4.120 4.340 0.001 0.000 0.207 85 L C 2.534 179.368 176.870 -0.059 0.000 1.078 85 L CA 1.120 55.897 54.840 -0.104 0.000 0.749 85 L CB -0.630 41.349 42.059 -0.132 0.000 0.901 85 L HN 0.381 nan 8.230 nan 0.000 0.433 86 Q N -0.184 119.579 119.800 -0.062 0.000 2.079 86 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 86 Q C 2.317 178.236 176.000 -0.135 0.000 0.974 86 Q CA 1.856 57.608 55.803 -0.084 0.000 0.840 86 Q CB -0.093 28.602 28.738 -0.072 0.000 0.898 86 Q HN 0.560 nan 8.270 nan 0.000 0.430 87 S N 0.070 115.724 115.700 -0.077 0.000 2.603 87 S HA -0.059 4.411 4.470 0.001 0.000 0.229 87 S C 1.867 176.540 174.600 0.121 0.000 0.972 87 S CA 0.771 58.962 58.200 -0.015 0.000 0.935 87 S CB -0.140 63.078 63.200 0.029 0.000 0.769 87 S HN 0.351 nan 8.310 nan 0.000 0.536 88 S N 0.613 116.352 115.700 0.065 0.000 2.447 88 S HA -0.086 4.384 4.470 0.001 0.000 0.233 88 S C 0.771 175.536 174.600 0.275 0.000 1.006 88 S CA 0.568 58.840 58.200 0.121 0.000 0.957 88 S CB -1.212 62.010 63.200 0.036 0.000 0.773 88 S HN 0.654 nan 8.310 nan 0.000 0.507 89 Y N 0.383 120.688 120.300 0.008 0.000 4.604 89 Y HA -0.254 4.297 4.550 0.001 0.000 0.230 89 Y C 1.393 177.319 175.900 0.042 0.000 1.066 89 Y CA 0.607 58.719 58.100 0.020 0.000 1.990 89 Y CB -2.274 36.194 38.460 0.013 0.000 1.619 89 Y HN 0.373 nan 8.280 nan 0.000 0.649 90 S N -1.256 114.537 115.700 0.154 0.000 2.539 90 S HA 0.113 4.583 4.470 0.001 0.000 0.221 90 S C 0.781 175.497 174.600 0.193 0.000 0.987 90 S CA 0.458 58.770 58.200 0.187 0.000 0.929 90 S CB 0.516 63.821 63.200 0.174 0.000 0.832 90 S HN 0.510 nan 8.310 nan 0.000 0.492 91 T N -1.273 113.343 114.554 0.103 0.000 2.912 91 T HA 0.490 4.840 4.350 0.001 0.000 0.288 91 T C 0.899 175.627 174.700 0.048 0.000 1.030 91 T CA -0.551 61.608 62.100 0.099 0.000 1.020 91 T CB 1.523 70.435 68.868 0.074 0.000 1.056 91 T HN 0.234 nan 8.240 nan 0.000 0.480 92 C N 0.641 119.972 119.300 0.052 0.000 2.937 92 C HA 0.675 5.135 4.460 0.001 0.000 0.426 92 C C 0.053 175.060 174.990 0.028 0.000 1.321 92 C CA -0.346 58.685 59.018 0.023 0.000 2.082 92 C CB -0.669 27.076 27.740 0.009 0.000 2.834 92 C HN 0.681 nan 8.230 nan 0.000 0.593 93 V N 2.033 121.979 119.914 0.053 0.000 2.808 93 V HA 0.547 4.667 4.120 0.001 0.000 0.308 93 V C -0.922 175.228 176.094 0.092 0.000 1.099 93 V CA -0.245 62.086 62.300 0.052 0.000 0.920 93 V CB 1.930 33.771 31.823 0.031 0.000 1.014 93 V HN 0.391 nan 8.190 nan 0.000 0.425 94 L N 3.958 125.237 121.223 0.093 0.000 2.362 94 L HA 0.772 5.112 4.340 0.001 0.000 0.271 94 L C -0.967 175.934 176.870 0.051 0.000 1.002 94 L CA -0.980 53.950 54.840 0.149 0.000 0.818 94 L CB 2.304 44.513 42.059 0.250 0.000 1.298 94 L HN 0.348 nan 8.230 nan 0.000 0.420 95 V N 1.440 121.352 119.914 -0.003 0.000 2.444 95 V HA 0.431 4.551 4.120 0.001 0.000 0.294 95 V C -0.212 175.580 176.094 -0.504 0.000 1.022 95 V CA -0.314 61.901 62.300 -0.142 0.000 0.850 95 V CB 1.902 33.697 31.823 -0.046 0.000 0.992 95 V HN 0.814 nan 8.190 nan 0.000 0.426 96 S N 2.743 118.068 115.700 -0.625 0.000 2.503 96 S HA 0.341 4.811 4.470 0.001 0.000 0.301 96 S C 0.879 175.050 174.600 -0.715 0.000 1.087 96 S CA -0.480 57.092 58.200 -1.047 0.000 1.042 96 S CB 1.826 64.521 63.200 -0.842 0.000 1.043 96 S HN 0.841 nan 8.310 nan 0.000 0.489 97 E N 2.118 121.691 120.200 -1.046 0.000 2.219 97 E HA -0.185 4.165 4.350 0.001 0.000 0.198 97 E C 0.832 177.244 176.600 -0.313 0.000 0.998 97 E CA 1.521 57.449 56.400 -0.787 0.000 0.818 97 E CB 0.119 29.459 29.700 -0.600 0.000 0.741 97 E HN 0.734 nan 8.360 nan 0.000 0.477 98 E N 0.161 120.214 120.200 -0.246 0.000 2.442 98 E HA 0.090 4.440 4.350 0.001 0.000 0.195 98 E C -0.342 176.201 176.600 -0.095 0.000 1.030 98 E CA 0.059 56.382 56.400 -0.128 0.000 0.869 98 E CB 0.269 29.931 29.700 -0.063 0.000 0.857 98 E HN 0.137 nan 8.360 nan 0.000 0.505 99 N N 0.383 119.034 118.700 -0.082 0.000 2.342 99 N HA 0.060 4.800 4.740 0.001 0.000 0.293 99 N C 0.371 175.940 175.510 0.098 0.000 1.026 99 N CA -0.209 52.834 53.050 -0.011 0.000 0.857 99 N CB 1.820 40.300 38.487 -0.012 0.000 1.256 99 N HN -0.059 nan 8.380 nan 0.000 0.484 100 K N 1.053 121.491 120.400 0.064 0.000 2.020 100 K HA -0.120 4.201 4.320 0.001 0.000 0.212 100 K C -0.253 176.489 176.600 0.236 0.000 1.050 100 K CA 1.397 57.762 56.287 0.129 0.000 0.929 100 K CB 0.205 32.730 32.500 0.043 0.000 0.714 100 K HN 0.541 nan 8.250 nan 0.000 0.443 101 D N -0.686 119.778 120.400 0.107 0.000 2.326 101 D HA 0.277 4.917 4.640 0.001 0.000 0.248 101 D C -0.859 175.451 176.300 0.017 0.000 1.001 101 D CA -0.237 53.794 54.000 0.051 0.000 0.961 101 D CB 1.653 42.469 40.800 0.027 0.000 1.183 101 D HN 0.307 nan 8.370 nan 0.000 0.502 102 A N 0.882 123.692 122.820 -0.017 0.000 2.483 102 A HA 0.293 4.614 4.320 0.001 0.000 0.238 102 A C 0.051 177.633 177.584 -0.003 0.000 1.070 102 A CA 0.049 52.072 52.037 -0.024 0.000 0.770 102 A CB -0.121 18.860 19.000 -0.031 0.000 1.008 102 A HN 0.455 nan 8.150 nan 0.000 0.497 103 I N 2.888 123.463 120.570 0.009 0.000 2.312 103 I HA 0.201 4.372 4.170 0.001 0.000 0.290 103 I C -0.420 175.709 176.117 0.020 0.000 1.008 103 I CA -0.163 61.149 61.300 0.020 0.000 1.226 103 I CB 1.139 39.163 38.000 0.040 0.000 1.371 103 I HN 0.337 nan 8.210 nan 0.000 0.468 104 I N 5.419 125.994 120.570 0.009 0.000 2.325 104 I HA 0.169 4.339 4.170 0.001 0.000 0.291 104 I C 0.712 176.828 176.117 -0.003 0.000 1.019 104 I CA -0.251 61.052 61.300 0.004 0.000 1.302 104 I CB 0.577 38.576 38.000 -0.002 0.000 1.401 104 I HN 0.503 nan 8.210 nan 0.000 0.485 105 T N 5.891 120.442 114.554 -0.005 0.000 2.916 105 T HA 0.291 4.641 4.350 0.001 0.000 0.303 105 T C 0.766 175.442 174.700 -0.040 0.000 1.025 105 T CA -0.329 61.754 62.100 -0.028 0.000 1.142 105 T CB 0.583 69.430 68.868 -0.035 0.000 0.947 105 T HN 0.743 nan 8.240 nan 0.000 0.544 106 A N 3.075 125.862 122.820 -0.055 0.000 2.561 106 A HA 0.116 4.436 4.320 0.001 0.000 0.234 106 A C 1.687 179.238 177.584 -0.055 0.000 1.055 106 A CA -0.156 51.851 52.037 -0.051 0.000 0.756 106 A CB -0.008 18.958 19.000 -0.057 0.000 0.986 106 A HN 0.957 nan 8.150 nan 0.000 0.505 107 K N 1.316 121.698 120.400 -0.031 0.000 2.074 107 K HA -0.239 4.081 4.320 0.001 0.000 0.209 107 K C 1.549 178.141 176.600 -0.013 0.000 1.048 107 K CA 2.561 58.838 56.287 -0.017 0.000 0.926 107 K CB -0.256 32.241 32.500 -0.005 0.000 0.713 107 K HN 0.862 nan 8.250 nan 0.000 0.444 108 E N 0.197 120.388 120.200 -0.015 0.000 2.209 108 E HA -0.176 4.174 4.350 0.001 0.000 0.196 108 E C 0.945 177.537 176.600 -0.013 0.000 0.993 108 E CA 1.236 57.648 56.400 0.020 0.000 0.819 108 E CB -0.054 29.665 29.700 0.032 0.000 0.745 108 E HN 0.271 nan 8.360 nan 0.000 0.477 109 K N 0.634 120.911 120.400 -0.204 0.000 2.414 109 K HA 0.204 4.524 4.320 0.001 0.000 0.204 109 K C 0.080 176.515 176.600 -0.275 0.000 1.026 109 K CA -0.412 55.528 56.287 -0.579 0.000 1.108 109 K CB 0.586 32.667 32.500 -0.698 0.000 0.855 109 K HN -0.107 nan 8.250 nan 0.000 0.517 110 R N 0.954 121.405 120.500 -0.082 0.000 2.438 110 R HA 0.205 4.545 4.340 0.001 0.000 0.287 110 R C 0.114 176.433 176.300 0.032 0.000 1.077 110 R CA 0.256 56.343 56.100 -0.022 0.000 1.034 110 R CB 0.764 31.059 30.300 -0.007 0.000 0.993 110 R HN 0.240 nan 8.270 nan 0.000 0.459 111 G N 1.657 110.478 108.800 0.036 0.000 3.086 111 G HA2 0.188 4.148 3.960 0.001 0.000 0.282 111 G HA3 0.188 4.148 3.960 0.001 0.000 0.282 111 G C -0.679 174.219 174.900 -0.003 0.000 1.343 111 G CA -0.581 44.550 45.100 0.052 0.000 0.895 111 G HN 0.611 nan 8.290 nan 0.000 0.557 112 K N -1.158 119.191 120.400 -0.085 0.000 2.404 112 K HA 0.245 4.565 4.320 0.001 0.000 0.194 112 K C -0.713 175.674 176.600 -0.355 0.000 1.023 112 K CA 0.021 56.156 56.287 -0.255 0.000 1.094 112 K CB 0.081 32.358 32.500 -0.370 0.000 0.841 112 K HN 0.322 nan 8.250 nan 0.000 0.523 113 Y N 0.692 121.018 120.300 0.044 0.000 2.419 113 Y HA 0.402 4.953 4.550 0.000 0.000 0.328 113 Y C -0.085 175.861 175.900 0.077 0.000 1.162 113 Y CA -1.140 56.996 58.100 0.061 0.000 1.174 113 Y CB 1.932 40.421 38.460 0.048 0.000 1.228 113 Y HN -0.308 nan 8.280 nan 0.000 0.473 114 V N 3.189 123.284 119.914 0.301 0.000 2.487 114 V HA 0.530 4.651 4.120 0.001 0.000 0.298 114 V C -0.969 175.307 176.094 0.304 0.000 1.028 114 V CA -0.882 61.562 62.300 0.239 0.000 0.860 114 V CB 1.660 33.599 31.823 0.193 0.000 0.991 114 V HN 0.500 nan 8.190 nan 0.000 0.427 115 V N 3.429 123.506 119.914 0.271 0.000 2.487 115 V HA 0.430 4.551 4.120 0.001 0.000 0.298 115 V C -0.304 176.016 176.094 0.376 0.000 1.028 115 V CA -0.510 61.983 62.300 0.322 0.000 0.860 115 V CB 1.744 33.727 31.823 0.268 0.000 0.991 115 V HN 0.955 nan 8.190 nan 0.000 0.427 116 C N 6.328 125.864 119.300 0.393 0.000 2.303 116 C HA 0.886 5.346 4.460 0.001 0.000 0.326 116 C C -0.229 175.025 174.990 0.439 0.000 1.285 116 C CA -0.775 58.443 59.018 0.334 0.000 1.675 116 C CB -0.455 27.483 27.740 0.331 0.000 2.289 116 C HN 0.860 nan 8.230 nan 0.000 0.512 117 F N 0.518 120.592 119.950 0.207 0.000 2.654 117 F HA 0.672 5.199 4.527 0.001 0.000 0.308 117 F C -1.164 174.636 175.800 -0.000 0.000 1.108 117 F CA -1.015 57.093 58.000 0.180 0.000 0.957 117 F CB 1.137 40.231 39.000 0.157 0.000 1.309 117 F HN 0.329 nan 8.300 nan 0.000 0.446 118 D N 3.589 124.141 120.400 0.252 0.000 2.453 118 D HA 0.395 5.036 4.640 0.001 0.000 0.238 118 D C -1.984 174.497 176.300 0.301 0.000 1.088 118 D CA -2.593 51.469 54.000 0.104 0.000 0.854 118 D CB 2.292 43.198 40.800 0.177 0.000 1.076 118 D HN 0.302 nan 8.370 nan 0.000 0.533 119 P HA 0.001 nan 4.420 nan 0.000 0.219 119 P C 0.343 177.780 177.300 0.227 0.000 1.150 119 P CA 0.248 63.538 63.100 0.318 0.000 0.814 119 P CB 0.905 32.789 31.700 0.307 0.000 0.787 120 L N 0.340 121.670 121.223 0.179 0.000 2.492 120 L HA 0.372 4.712 4.340 0.001 0.000 0.259 120 L C -1.035 175.915 176.870 0.134 0.000 1.229 120 L CA -0.651 54.291 54.840 0.169 0.000 0.903 120 L CB 0.684 42.812 42.059 0.114 0.000 1.114 120 L HN -0.282 nan 8.230 nan 0.000 0.494 121 D N 2.353 122.838 120.400 0.141 0.000 2.312 121 D HA 0.507 5.147 4.640 0.001 0.000 0.252 121 D C 1.111 177.462 176.300 0.085 0.000 1.150 121 D CA 1.403 55.466 54.000 0.105 0.000 0.870 121 D CB 1.467 42.326 40.800 0.098 0.000 1.153 121 D HN 0.794 nan 8.370 nan 0.000 0.457 122 G N 2.593 111.437 108.800 0.072 0.000 2.179 122 G HA2 -0.314 3.646 3.960 0.001 0.000 0.220 122 G HA3 -0.314 3.646 3.960 0.001 0.000 0.220 122 G C 1.095 176.032 174.900 0.062 0.000 0.990 122 G CA 0.678 45.813 45.100 0.059 0.000 0.646 122 G HN 0.604 nan 8.290 nan 0.000 0.517 123 S N 0.961 116.700 115.700 0.066 0.000 2.447 123 S HA -0.019 4.452 4.470 0.001 0.000 0.233 123 S C 2.546 177.174 174.600 0.047 0.000 1.006 123 S CA 1.748 59.982 58.200 0.056 0.000 0.957 123 S CB -0.439 62.793 63.200 0.054 0.000 0.773 123 S HN 1.733 nan 8.310 nan 0.000 0.507 124 S N 2.775 118.504 115.700 0.049 0.000 2.440 124 S HA -0.104 4.366 4.470 0.001 0.000 0.240 124 S C 1.148 175.776 174.600 0.047 0.000 1.014 124 S CA 1.155 59.383 58.200 0.047 0.000 0.980 124 S CB -0.576 62.657 63.200 0.054 0.000 0.775 124 S HN 0.624 nan 8.310 nan 0.000 0.499 125 N N 0.336 119.065 118.700 0.048 0.000 2.235 125 N HA 0.344 5.085 4.740 0.001 0.000 0.231 125 N C 0.798 176.332 175.510 0.041 0.000 1.177 125 N CA -0.237 52.840 53.050 0.045 0.000 0.874 125 N CB 0.243 38.758 38.487 0.046 0.000 1.097 125 N HN 0.285 nan 8.380 nan 0.000 0.518 126 I N 1.392 121.986 120.570 0.041 0.000 2.229 126 I HA -0.292 3.878 4.170 0.001 0.000 0.250 126 I C 1.191 177.328 176.117 0.034 0.000 1.096 126 I CA 1.617 62.940 61.300 0.037 0.000 1.358 126 I CB -0.247 37.773 38.000 0.034 0.000 1.047 126 I HN 0.063 nan 8.210 nan 0.000 0.422 127 D N 0.260 120.680 120.400 0.034 0.000 2.182 127 D HA -0.178 4.463 4.640 0.001 0.000 0.201 127 D C 2.000 178.317 176.300 0.029 0.000 0.986 127 D CA 1.560 55.580 54.000 0.033 0.000 0.847 127 D CB -0.225 40.596 40.800 0.034 0.000 0.942 127 D HN 0.578 nan 8.370 nan 0.000 0.467 128 C N -0.793 118.525 119.300 0.029 0.000 2.791 128 C HA 0.428 4.889 4.460 0.001 0.000 0.270 128 C C 1.366 176.370 174.990 0.024 0.000 1.257 128 C CA -0.586 58.447 59.018 0.026 0.000 1.699 128 C CB -1.171 26.586 27.740 0.027 0.000 1.904 128 C HN 0.367 nan 8.230 nan 0.000 0.603 129 L N -0.238 121.001 121.223 0.026 0.000 4.040 129 L HA -0.216 4.124 4.340 0.001 0.000 0.410 129 L C 1.054 177.941 176.870 0.028 0.000 1.187 129 L CA 0.328 55.184 54.840 0.026 0.000 0.956 129 L CB -2.359 39.712 42.059 0.019 0.000 2.022 129 L HN 0.693 nan 8.230 nan 0.000 0.897 130 A N -0.078 122.759 122.820 0.028 0.000 2.445 130 A HA 0.474 4.794 4.320 0.001 0.000 0.242 130 A C 1.061 178.664 177.584 0.033 0.000 1.075 130 A CA 0.480 52.531 52.037 0.023 0.000 0.777 130 A CB 0.331 19.340 19.000 0.015 0.000 1.013 130 A HN 0.306 nan 8.150 nan 0.000 0.493 131 S N 0.484 116.198 115.700 0.023 0.000 2.552 131 S HA 0.361 4.832 4.470 0.001 0.000 0.289 131 S C 0.343 174.966 174.600 0.038 0.000 1.304 131 S CA 0.656 58.876 58.200 0.033 0.000 1.063 131 S CB -0.331 62.868 63.200 -0.002 0.000 0.848 131 S HN 0.716 nan 8.310 nan 0.000 0.499 132 I N -1.303 119.324 120.570 0.095 0.000 3.264 132 I HA 1.034 5.204 4.170 0.001 0.000 0.315 132 I C 0.056 176.259 176.117 0.142 0.000 1.154 132 I CA -1.264 60.107 61.300 0.119 0.000 0.962 132 I CB 2.056 40.149 38.000 0.155 0.000 1.265 132 I HN 0.670 nan 8.210 nan 0.000 0.463 133 G N 0.283 109.161 108.800 0.131 0.000 2.649 133 G HA2 0.638 4.598 3.960 0.001 0.000 0.290 133 G HA3 0.638 4.598 3.960 0.001 0.000 0.290 133 G C -1.726 173.262 174.900 0.147 0.000 1.426 133 G CA -0.534 44.555 45.100 -0.017 0.000 0.794 133 G HN 0.667 nan 8.290 nan 0.000 0.483 134 T N 0.630 115.246 114.554 0.104 0.000 2.841 134 T HA 0.654 5.004 4.350 0.001 0.000 0.283 134 T C -0.399 174.459 174.700 0.263 0.000 1.000 134 T CA -0.156 62.090 62.100 0.243 0.000 0.977 134 T CB 1.128 70.177 68.868 0.301 0.000 0.979 134 T HN 0.444 nan 8.240 nan 0.000 0.446 135 I N 3.938 124.695 120.570 0.311 0.000 2.545 135 I HA 0.708 4.879 4.170 0.001 0.000 0.292 135 I C -1.012 175.347 176.117 0.404 0.000 1.040 135 I CA -1.229 60.237 61.300 0.276 0.000 1.068 135 I CB 1.751 39.869 38.000 0.197 0.000 1.251 135 I HN 0.668 nan 8.210 nan 0.000 0.424 136 F N 3.475 123.532 119.950 0.178 0.000 2.631 136 F HA 0.952 5.479 4.527 0.001 0.000 0.308 136 F C -1.095 174.764 175.800 0.098 0.000 1.097 136 F CA -0.972 57.133 58.000 0.176 0.000 0.952 136 F CB 1.609 40.677 39.000 0.113 0.000 1.307 136 F HN 0.471 nan 8.300 nan 0.000 0.450 137 A N 3.121 126.083 122.820 0.237 0.000 2.422 137 A HA 0.852 5.173 4.320 0.001 0.000 0.302 137 A C -1.508 176.117 177.584 0.069 0.000 1.041 137 A CA -0.756 51.290 52.037 0.015 0.000 0.708 137 A CB 1.232 20.228 19.000 -0.007 0.000 1.257 137 A HN 0.803 nan 8.150 nan 0.000 0.414 138 I N 1.717 122.196 120.570 -0.151 0.000 2.433 138 I HA 0.501 4.671 4.170 0.001 0.000 0.292 138 I C -1.262 174.669 176.117 -0.309 0.000 1.001 138 I CA -0.477 60.781 61.300 -0.071 0.000 1.119 138 I CB 1.678 39.650 38.000 -0.046 0.000 1.289 138 I HN 0.671 nan 8.210 nan 0.000 0.438 139 Y N 3.739 124.123 120.300 0.139 0.000 2.499 139 Y HA 0.539 5.089 4.550 0.001 0.000 0.347 139 Y C 0.039 176.073 175.900 0.223 0.000 0.987 139 Y CA -0.888 57.291 58.100 0.131 0.000 1.044 139 Y CB 1.730 40.230 38.460 0.067 0.000 1.245 139 Y HN 0.423 nan 8.280 nan 0.000 0.461 140 R N 2.532 123.204 120.500 0.287 0.000 2.265 140 R HA 0.218 4.559 4.340 0.001 0.000 0.314 140 R C -0.365 175.953 176.300 0.030 0.000 1.053 140 R CA -0.686 55.441 56.100 0.045 0.000 0.931 140 R CB 0.622 30.923 30.300 0.001 0.000 1.024 140 R HN 0.693 nan 8.270 nan 0.000 0.457 141 K N 2.623 122.994 120.400 -0.048 0.000 2.451 141 K HA 0.001 4.321 4.320 0.001 0.000 0.280 141 K C -0.799 175.781 176.600 -0.034 0.000 1.020 141 K CA 0.199 56.470 56.287 -0.027 0.000 1.008 141 K CB 0.576 33.050 32.500 -0.043 0.000 0.917 141 K HN 0.649 nan 8.250 nan 0.000 0.478 142 T N 1.345 115.889 114.554 -0.016 0.000 2.874 142 T HA 0.496 4.846 4.350 0.001 0.000 0.321 142 T C -0.810 173.879 174.700 -0.019 0.000 1.075 142 T CA -0.177 61.915 62.100 -0.015 0.000 0.966 142 T CB 0.387 69.255 68.868 0.000 0.000 1.001 142 T HN 0.810 nan 8.240 nan 0.000 0.476 146 E N 0.519 120.711 120.200 -0.014 0.000 2.677 146 E HA 0.384 4.734 4.350 0.001 0.000 0.330 146 E C -2.864 173.728 176.600 -0.013 0.000 0.933 146 E CA -0.997 55.396 56.400 -0.012 0.000 0.797 146 E CB 1.617 31.311 29.700 -0.010 0.000 1.326 146 E HN 0.023 nan 8.360 nan 0.000 0.404 147 P HA 0.133 nan 4.420 nan 0.000 0.262 147 P C -0.827 176.466 177.300 -0.012 0.000 1.182 147 P CA 0.159 63.252 63.100 -0.012 0.000 0.761 147 P CB 0.941 32.636 31.700 -0.008 0.000 0.795 148 S N 0.300 115.991 115.700 -0.016 0.000 2.688 148 S HA 0.233 4.703 4.470 0.001 0.000 0.275 148 S C 1.051 175.636 174.600 -0.025 0.000 1.175 148 S CA -0.743 57.446 58.200 -0.018 0.000 0.818 148 S CB 1.129 64.317 63.200 -0.020 0.000 1.157 148 S HN 0.426 nan 8.310 nan 0.000 0.482 149 E N 0.891 121.073 120.200 -0.030 0.000 2.187 149 E HA -0.252 4.098 4.350 0.001 0.000 0.199 149 E C 1.465 178.030 176.600 -0.057 0.000 1.004 149 E CA 1.634 58.008 56.400 -0.044 0.000 0.813 149 E CB -0.278 29.395 29.700 -0.044 0.000 0.736 149 E HN 0.618 nan 8.360 nan 0.000 0.468 150 K N 0.238 120.608 120.400 -0.050 0.000 2.152 150 K HA -0.161 4.159 4.320 0.001 0.000 0.206 150 K C 1.708 178.263 176.600 -0.074 0.000 1.048 150 K CA 1.420 57.672 56.287 -0.059 0.000 0.933 150 K CB -0.051 32.423 32.500 -0.044 0.000 0.721 150 K HN 0.226 nan 8.250 nan 0.000 0.447 151 D N 0.472 120.834 120.400 -0.062 0.000 2.309 151 D HA -0.114 4.527 4.640 0.001 0.000 0.212 151 D C 1.385 177.616 176.300 -0.115 0.000 0.968 151 D CA 0.853 54.813 54.000 -0.068 0.000 0.882 151 D CB 0.133 40.913 40.800 -0.033 0.000 0.918 151 D HN 0.230 nan 8.370 nan 0.000 0.503 152 A N -0.007 122.741 122.820 -0.119 0.000 2.275 152 A HA 0.153 4.473 4.320 0.001 0.000 0.212 152 A C 1.534 178.968 177.584 -0.251 0.000 1.201 152 A CA -0.098 51.838 52.037 -0.169 0.000 0.843 152 A CB -0.027 18.924 19.000 -0.082 0.000 0.873 152 A HN 0.137 nan 8.150 nan 0.000 0.492 153 L N 0.631 121.727 121.223 -0.212 0.000 3.034 153 L HA 0.178 4.518 4.340 0.001 0.000 0.245 153 L C -0.108 176.643 176.870 -0.199 0.000 1.295 153 L CA -0.183 54.548 54.840 -0.182 0.000 1.068 153 L CB -0.056 41.933 42.059 -0.116 0.000 1.426 153 L HN 0.418 nan 8.230 nan 0.000 0.531 154 Q N 0.384 119.988 119.800 -0.326 0.000 2.259 154 Q HA 0.275 4.615 4.340 0.001 0.000 0.246 154 Q C 0.173 176.052 176.000 -0.202 0.000 0.920 154 Q CA -0.723 54.921 55.803 -0.266 0.000 0.895 154 Q CB 2.014 30.547 28.738 -0.342 0.000 1.220 154 Q HN 0.458 nan 8.270 nan 0.000 0.439 155 C N -0.308 118.964 119.300 -0.047 0.000 2.700 155 C HA 0.378 4.838 4.460 0.001 0.000 0.397 155 C C 1.902 176.987 174.990 0.158 0.000 1.301 155 C CA -0.162 58.876 59.018 0.033 0.000 2.219 155 C CB -0.420 27.344 27.740 0.040 0.000 2.699 155 C HN 1.041 nan 8.230 nan 0.000 0.669 156 G N 1.368 110.271 108.800 0.172 0.000 2.479 156 G HA2 -0.169 3.792 3.960 0.001 0.000 0.220 156 G HA3 -0.169 3.792 3.960 0.001 0.000 0.220 156 G C 1.637 176.644 174.900 0.179 0.000 1.115 156 G CA 0.342 45.572 45.100 0.216 0.000 0.757 156 G HN 0.793 nan 8.290 nan 0.000 0.560 157 R N 0.776 121.370 120.500 0.158 0.000 2.159 157 R HA -0.029 4.311 4.340 0.001 0.000 0.237 157 R C 1.561 177.944 176.300 0.139 0.000 1.131 157 R CA 0.624 56.810 56.100 0.143 0.000 0.982 157 R CB -0.599 29.765 30.300 0.106 0.000 0.868 157 R HN 0.364 nan 8.270 nan 0.000 0.453 158 N N 0.513 119.323 118.700 0.183 0.000 2.383 158 N HA 0.046 4.787 4.740 0.001 0.000 0.192 158 N C 0.411 175.976 175.510 0.093 0.000 1.141 158 N CA 0.063 53.231 53.050 0.196 0.000 0.851 158 N CB 0.348 38.999 38.487 0.274 0.000 0.976 158 N HN 0.201 nan 8.380 nan 0.000 0.465 159 I N 1.482 121.948 120.570 -0.174 0.000 2.683 159 I HA -0.107 4.064 4.170 0.001 0.000 0.286 159 I C 1.800 177.662 176.117 -0.426 0.000 1.175 159 I CA -0.123 60.758 61.300 -0.698 0.000 1.429 159 I CB 1.117 38.505 38.000 -1.021 0.000 1.371 159 I HN -0.086 nan 8.210 nan 0.000 0.569 160 V N 3.928 123.630 119.914 -0.355 0.000 2.825 160 V HA 0.466 4.586 4.120 0.001 0.000 0.246 160 V C 0.662 176.667 176.094 -0.148 0.000 1.068 160 V CA 0.923 63.142 62.300 -0.134 0.000 1.088 160 V CB 0.067 31.904 31.823 0.024 0.000 0.733 160 V HN 0.778 nan 8.190 nan 0.000 0.468 161 A N -0.795 121.862 122.820 -0.272 0.000 2.594 161 A HA 0.948 5.269 4.320 0.001 0.000 0.296 161 A C -0.703 176.737 177.584 -0.239 0.000 1.061 161 A CA -0.001 51.945 52.037 -0.151 0.000 0.689 161 A CB 1.209 20.183 19.000 -0.043 0.000 1.280 161 A HN 1.846 nan 8.150 nan 0.000 0.406 162 A N -0.042 122.672 122.820 -0.176 0.000 2.610 162 A HA 1.047 5.367 4.320 0.001 0.000 0.291 162 A C -0.079 177.193 177.584 -0.520 0.000 1.086 162 A CA 0.106 51.919 52.037 -0.373 0.000 0.677 162 A CB 1.087 19.886 19.000 -0.335 0.000 1.278 162 A HN 2.756 nan 8.150 nan 0.000 0.414 163 G N -1.219 106.892 108.800 -1.148 0.000 2.341 163 G HA2 0.692 4.652 3.960 0.001 0.000 0.299 163 G HA3 0.692 4.652 3.960 0.001 0.000 0.299 163 G C -1.622 172.813 174.900 -0.775 0.000 1.274 163 G CA 0.343 44.925 45.100 -0.864 0.000 0.853 163 G HN 2.184 nan 8.290 nan 0.000 0.493 164 Y N -2.169 117.945 120.300 -0.309 0.000 2.597 164 Y HA 0.871 5.421 4.550 0.001 0.000 0.340 164 Y C -0.291 175.565 175.900 -0.075 0.000 1.097 164 Y CA -1.618 56.404 58.100 -0.130 0.000 1.037 164 Y CB 1.348 39.733 38.460 -0.123 0.000 1.305 164 Y HN 1.272 nan 8.280 nan 0.000 0.463 165 A N 2.507 125.409 122.820 0.136 0.000 2.318 165 A HA 0.715 5.035 4.320 0.001 0.000 0.324 165 A C -1.903 175.482 177.584 -0.332 0.000 1.170 165 A CA -0.675 51.292 52.037 -0.117 0.000 0.810 165 A CB 1.119 20.008 19.000 -0.185 0.000 1.198 165 A HN 0.846 nan 8.150 nan 0.000 0.484 166 L N 2.858 123.890 121.223 -0.319 0.000 2.305 166 L HA 0.625 4.965 4.340 0.001 0.000 0.284 166 L C -1.602 175.038 176.870 -0.384 0.000 1.013 166 L CA -0.408 54.221 54.840 -0.352 0.000 0.819 166 L CB 0.794 42.715 42.059 -0.229 0.000 1.227 166 L HN 0.567 nan 8.230 nan 0.000 0.417 167 Y N 5.353 125.673 120.300 0.033 0.000 2.880 167 Y HA 0.647 5.197 4.550 0.000 0.000 0.329 167 Y C 0.897 176.803 175.900 0.010 0.000 1.156 167 Y CA -0.265 57.853 58.100 0.030 0.000 1.348 167 Y CB 0.400 38.881 38.460 0.035 0.000 1.280 167 Y HN 0.715 nan 8.280 nan 0.000 0.516 168 G N 0.335 109.187 108.800 0.087 0.000 3.194 168 G HA2 0.184 4.144 3.960 0.001 0.000 0.160 168 G HA3 0.184 4.144 3.960 0.001 0.000 0.160 168 G C 1.013 175.943 174.900 0.050 0.000 1.267 168 G CA -0.020 45.108 45.100 0.046 0.000 0.962 168 G HN 0.384 nan 8.290 nan 0.000 0.612 169 S N -0.553 115.167 115.700 0.033 0.000 2.399 169 S HA 0.335 4.805 4.470 0.001 0.000 0.231 169 S C 1.064 175.683 174.600 0.032 0.000 1.022 169 S CA 1.202 59.420 58.200 0.031 0.000 0.983 169 S CB -0.299 62.916 63.200 0.026 0.000 0.803 169 S HN 1.200 nan 8.310 nan 0.000 0.480 170 A N 0.467 123.307 122.820 0.033 0.000 2.435 170 A HA 0.718 5.038 4.320 0.001 0.000 0.296 170 A C -0.422 177.196 177.584 0.057 0.000 1.147 170 A CA -0.717 51.342 52.037 0.037 0.000 0.775 170 A CB 1.044 20.060 19.000 0.025 0.000 1.340 170 A HN 0.166 nan 8.150 nan 0.000 0.427 171 T N 1.350 115.952 114.554 0.080 0.000 2.744 171 T HA 0.520 4.870 4.350 0.001 0.000 0.291 171 T C -0.492 174.301 174.700 0.154 0.000 0.957 171 T CA 0.131 62.314 62.100 0.138 0.000 1.002 171 T CB 0.127 69.127 68.868 0.220 0.000 0.919 171 T HN 0.602 nan 8.240 nan 0.000 0.468 172 L N 3.943 125.225 121.223 0.098 0.000 2.370 172 L HA 0.855 5.196 4.340 0.001 0.000 0.266 172 L C -1.365 175.531 176.870 0.044 0.000 1.002 172 L CA -0.818 54.080 54.840 0.097 0.000 0.818 172 L CB 1.675 43.686 42.059 -0.079 0.000 1.325 172 L HN 0.352 nan 8.230 nan 0.000 0.418 173 V N 3.565 123.496 119.914 0.027 0.000 2.495 173 V HA 0.754 4.874 4.120 0.001 0.000 0.298 173 V C 0.040 176.051 176.094 -0.138 0.000 1.031 173 V CA -0.365 61.847 62.300 -0.146 0.000 0.871 173 V CB 1.612 33.187 31.823 -0.415 0.000 0.988 173 V HN 0.885 nan 8.190 nan 0.000 0.432 174 A N 5.406 127.976 122.820 -0.417 0.000 2.271 174 A HA 0.862 5.182 4.320 0.001 0.000 0.317 174 A C -1.105 176.263 177.584 -0.360 0.000 1.245 174 A CA -0.375 51.378 52.037 -0.473 0.000 0.857 174 A CB 0.863 19.264 19.000 -0.999 0.000 1.175 174 A HN 0.789 nan 8.150 nan 0.000 0.512 175 L N 2.348 123.507 121.223 -0.106 0.000 2.408 175 L HA 0.802 5.142 4.340 0.001 0.000 0.268 175 L C -0.356 176.534 176.870 0.033 0.000 0.986 175 L CA 0.115 54.937 54.840 -0.029 0.000 0.820 175 L CB 2.260 44.356 42.059 0.062 0.000 1.303 175 L HN 0.619 nan 8.230 nan 0.000 0.411 176 S N 0.993 116.725 115.700 0.052 0.000 2.536 176 S HA 0.671 5.141 4.470 0.001 0.000 0.287 176 S C 0.153 174.870 174.600 0.195 0.000 1.101 176 S CA 0.191 58.456 58.200 0.109 0.000 0.950 176 S CB 1.427 64.647 63.200 0.033 0.000 1.056 176 S HN 0.825 nan 8.310 nan 0.000 0.481 177 T N 0.311 114.960 114.554 0.160 0.000 3.182 177 T HA 0.521 4.872 4.350 0.001 0.000 0.277 177 T C 1.165 175.960 174.700 0.158 0.000 1.013 177 T CA 0.342 62.527 62.100 0.141 0.000 0.900 177 T CB 0.269 69.185 68.868 0.080 0.000 1.098 177 T HN 1.581 nan 8.240 nan 0.000 0.543 178 G N 1.444 110.347 108.800 0.171 0.000 2.211 178 G HA2 -0.170 3.790 3.960 0.001 0.000 0.201 178 G HA3 -0.170 3.790 3.960 0.001 0.000 0.201 178 G C 0.167 175.082 174.900 0.026 0.000 0.997 178 G CA -0.302 44.867 45.100 0.114 0.000 0.652 178 G HN 0.500 nan 8.290 nan 0.000 0.500 179 Q N 0.313 120.128 119.800 0.025 0.000 2.233 179 Q HA 0.562 4.903 4.340 0.001 0.000 0.340 179 Q C 0.861 176.864 176.000 0.005 0.000 0.899 179 Q CA 0.798 56.610 55.803 0.016 0.000 1.139 179 Q CB 0.922 29.681 28.738 0.034 0.000 1.273 179 Q HN 1.791 nan 8.270 nan 0.000 0.431 180 G N -0.959 107.818 108.800 -0.038 0.000 2.660 180 G HA2 -0.134 3.827 3.960 0.001 0.000 0.247 180 G HA3 -0.134 3.827 3.960 0.001 0.000 0.247 180 G C -1.103 173.772 174.900 -0.042 0.000 1.328 180 G CA -0.723 44.347 45.100 -0.051 0.000 0.884 180 G HN 0.170 nan 8.290 nan 0.000 0.531 181 V N 1.602 121.485 119.914 -0.052 0.000 2.459 181 V HA 0.600 4.720 4.120 0.001 0.000 0.295 181 V C -0.689 175.364 176.094 -0.069 0.000 1.029 181 V CA -0.710 61.555 62.300 -0.058 0.000 0.874 181 V CB 1.792 33.567 31.823 -0.079 0.000 0.985 181 V HN 0.729 nan 8.190 nan 0.000 0.438 182 D N 4.397 124.756 120.400 -0.068 0.000 2.350 182 D HA 0.614 5.254 4.640 0.001 0.000 0.245 182 D C -0.694 175.433 176.300 -0.289 0.000 1.036 182 D CA -0.296 53.564 54.000 -0.233 0.000 0.848 182 D CB 2.829 43.448 40.800 -0.301 0.000 1.307 182 D HN 0.278 nan 8.370 nan 0.000 0.469 183 L N 1.468 122.407 121.223 -0.473 0.000 2.329 183 L HA 0.538 4.879 4.340 0.001 0.000 0.279 183 L C -0.809 175.689 176.870 -0.619 0.000 1.014 183 L CA -0.789 53.849 54.840 -0.337 0.000 0.814 183 L CB 0.903 42.872 42.059 -0.150 0.000 1.257 183 L HN 0.200 nan 8.230 nan 0.000 0.424 184 F N 2.350 122.246 119.950 -0.090 0.000 2.556 184 F HA 0.576 5.103 4.527 0.000 0.000 0.314 184 F C -0.033 175.851 175.800 0.140 0.000 1.106 184 F CA -0.581 57.418 58.000 -0.003 0.000 0.911 184 F CB 2.277 41.250 39.000 -0.045 0.000 1.190 184 F HN 0.325 nan 8.300 nan 0.000 0.448 185 M N 3.333 123.129 119.600 0.328 0.000 2.364 185 M HA 0.509 4.990 4.480 0.001 0.000 0.334 185 M C -1.376 175.028 176.300 0.173 0.000 1.107 185 M CA -0.965 54.477 55.300 0.236 0.000 0.988 185 M CB 1.515 34.172 32.600 0.095 0.000 1.673 185 M HN 0.550 nan 8.290 nan 0.000 0.441 186 L N 4.500 125.699 121.223 -0.041 0.000 2.361 186 L HA 0.283 4.624 4.340 0.001 0.000 0.278 186 L C -0.712 176.035 176.870 -0.205 0.000 1.113 186 L CA 0.424 54.983 54.840 -0.469 0.000 0.849 186 L CB 0.287 41.948 42.059 -0.663 0.000 1.155 186 L HN 0.586 nan 8.230 nan 0.000 0.452 187 D N 7.111 127.404 120.400 -0.178 0.000 2.380 187 D HA 0.287 4.928 4.640 0.001 0.000 0.230 187 D C -2.011 174.219 176.300 -0.118 0.000 1.154 187 D CA -2.128 51.812 54.000 -0.100 0.000 0.859 187 D CB 1.720 42.487 40.800 -0.054 0.000 1.045 187 D HN 0.370 nan 8.370 nan 0.000 0.495 188 P HA 0.031 nan 4.420 nan 0.000 0.225 188 P C 0.921 178.184 177.300 -0.061 0.000 1.156 188 P CA 0.563 63.611 63.100 -0.087 0.000 0.787 188 P CB 0.330 31.992 31.700 -0.062 0.000 0.802 189 A N -0.517 122.274 122.820 -0.047 0.000 1.930 189 A HA -0.117 4.204 4.320 0.001 0.000 0.217 189 A C 2.039 179.603 177.584 -0.034 0.000 1.175 189 A CA 1.259 53.276 52.037 -0.033 0.000 0.627 189 A CB -1.427 17.559 19.000 -0.024 0.000 0.815 189 A HN 0.173 nan 8.150 nan 0.000 0.443 190 L N -1.240 119.959 121.223 -0.041 0.000 2.249 190 L HA 0.297 4.637 4.340 0.001 0.000 0.207 190 L C 1.551 178.393 176.870 -0.048 0.000 1.090 190 L CA 1.744 56.562 54.840 -0.036 0.000 0.802 190 L CB -0.346 41.696 42.059 -0.029 0.000 0.947 190 L HN 0.728 nan 8.230 nan 0.000 0.453 191 G N -0.047 108.705 108.800 -0.079 0.000 2.160 191 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 191 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 191 G C -0.014 174.827 174.900 -0.100 0.000 1.022 191 G CA 0.365 45.409 45.100 -0.094 0.000 0.741 191 G HN 0.398 nan 8.290 nan 0.000 0.508 192 E N -1.176 118.950 120.200 -0.124 0.000 2.331 192 E HA 0.516 4.867 4.350 0.001 0.000 0.275 192 E C -0.771 175.757 176.600 -0.120 0.000 0.895 192 E CA -0.871 55.493 56.400 -0.061 0.000 0.753 192 E CB 1.330 31.040 29.700 0.017 0.000 1.216 192 E HN 0.054 nan 8.360 nan 0.000 0.434 193 F N 0.855 120.815 119.950 0.017 0.000 2.427 193 F HA 0.209 4.736 4.527 0.001 0.000 0.352 193 F C 0.524 176.400 175.800 0.126 0.000 1.100 193 F CA -0.378 57.658 58.000 0.059 0.000 1.191 193 F CB 0.894 39.896 39.000 0.002 0.000 1.128 193 F HN 0.025 nan 8.300 nan 0.000 0.533 194 V N 5.166 125.273 119.914 0.322 0.000 2.459 194 V HA 0.236 4.356 4.120 0.001 0.000 0.295 194 V C -0.346 175.880 176.094 0.219 0.000 1.029 194 V CA -1.053 61.383 62.300 0.228 0.000 0.874 194 V CB 1.701 33.586 31.823 0.103 0.000 0.985 194 V HN 0.505 nan 8.190 nan 0.000 0.438 195 L N 6.541 127.832 121.223 0.114 0.000 2.534 195 L HA 0.177 4.517 4.340 0.001 0.000 0.271 195 L C 0.891 177.616 176.870 -0.240 0.000 1.178 195 L CA 0.826 55.470 54.840 -0.327 0.000 0.907 195 L CB 1.054 42.902 42.059 -0.351 0.000 1.164 195 L HN 0.627 nan 8.230 nan 0.000 0.482 196 V N 0.798 120.533 119.914 -0.299 0.000 3.570 196 V HA 0.460 4.581 4.120 0.001 0.000 0.257 196 V C 0.501 176.488 176.094 -0.179 0.000 1.272 196 V CA -0.003 62.198 62.300 -0.166 0.000 1.079 196 V CB -0.197 31.574 31.823 -0.087 0.000 0.829 196 V HN 0.809 nan 8.190 nan 0.000 0.454 197 E N 0.664 120.700 120.200 -0.273 0.000 2.311 197 E HA 0.419 4.769 4.350 0.001 0.000 0.281 197 E C -1.506 174.929 176.600 -0.275 0.000 0.905 197 E CA -0.529 55.744 56.400 -0.211 0.000 0.778 197 E CB 2.596 32.212 29.700 -0.139 0.000 1.240 197 E HN 0.353 nan 8.360 nan 0.000 0.410 198 K N 2.606 122.890 120.400 -0.194 0.000 2.185 198 K HA 0.183 4.503 4.320 0.001 0.000 0.269 198 K C -0.888 175.658 176.600 -0.089 0.000 0.987 198 K CA -0.260 55.931 56.287 -0.161 0.000 0.865 198 K CB 0.840 33.285 32.500 -0.093 0.000 1.090 198 K HN 0.535 nan 8.250 nan 0.000 0.450 199 D N 2.063 122.422 120.400 -0.068 0.000 2.705 199 D HA -0.149 4.491 4.640 0.001 0.000 0.240 199 D C -0.523 175.748 176.300 -0.049 0.000 1.137 199 D CA 0.855 54.831 54.000 -0.040 0.000 0.677 199 D CB -0.851 39.940 40.800 -0.016 0.000 1.049 199 D HN 0.282 nan 8.370 nan 0.000 0.427 200 V N -1.091 118.784 119.914 -0.064 0.000 2.740 200 V HA 0.461 4.581 4.120 0.001 0.000 0.303 200 V C 0.543 176.610 176.094 -0.044 0.000 1.054 200 V CA -0.114 62.152 62.300 -0.057 0.000 1.106 200 V CB 1.540 33.324 31.823 -0.066 0.000 0.957 200 V HN 0.089 nan 8.190 nan 0.000 0.486 201 K N 4.888 125.267 120.400 -0.034 0.000 2.345 201 K HA 0.550 4.870 4.320 0.001 0.000 0.255 201 K C -0.524 176.065 176.600 -0.018 0.000 0.934 201 K CA -0.754 55.518 56.287 -0.025 0.000 0.801 201 K CB 2.603 35.092 32.500 -0.018 0.000 1.137 201 K HN 0.912 nan 8.250 nan 0.000 0.424 202 I N 2.203 122.764 120.570 -0.014 0.000 2.696 202 I HA -0.014 4.157 4.170 0.001 0.000 0.284 202 I C 0.374 176.496 176.117 0.009 0.000 1.129 202 I CA -0.052 61.247 61.300 -0.003 0.000 1.410 202 I CB 0.587 38.590 38.000 0.004 0.000 1.399 202 I HN 0.355 nan 8.210 nan 0.000 0.579 203 K N 5.345 125.756 120.400 0.018 0.000 2.469 203 K HA -0.056 4.264 4.320 0.001 0.000 0.274 203 K C 0.734 177.352 176.600 0.030 0.000 0.983 203 K CA -0.126 56.174 56.287 0.021 0.000 0.974 203 K CB 0.576 33.089 32.500 0.022 0.000 0.913 203 K HN 0.417 nan 8.250 nan 0.000 0.493 204 K N 1.487 121.904 120.400 0.028 0.000 2.147 204 K HA -0.106 4.214 4.320 0.001 0.000 0.205 204 K C 0.257 176.892 176.600 0.058 0.000 1.049 204 K CA 1.462 57.772 56.287 0.038 0.000 0.936 204 K CB 0.079 32.599 32.500 0.032 0.000 0.722 204 K HN 0.356 nan 8.250 nan 0.000 0.446 205 K N -0.917 119.516 120.400 0.056 0.000 2.550 205 K HA 0.416 4.736 4.320 0.001 0.000 0.252 205 K C -0.665 175.960 176.600 0.042 0.000 0.943 205 K CA -0.546 55.791 56.287 0.083 0.000 0.806 205 K CB 1.730 34.286 32.500 0.093 0.000 1.289 205 K HN 0.124 nan 8.250 nan 0.000 0.435 206 G N 1.624 110.450 108.800 0.044 0.000 2.938 206 G HA2 0.424 4.384 3.960 0.001 0.000 0.258 206 G HA3 0.424 4.384 3.960 0.001 0.000 0.258 206 G C -0.629 174.050 174.900 -0.369 0.000 1.356 206 G CA -0.534 44.525 45.100 -0.069 0.000 1.052 206 G HN 0.555 nan 8.290 nan 0.000 0.550 207 K N -0.607 119.493 120.400 -0.499 0.000 2.734 207 K HA 0.364 4.685 4.320 0.001 0.000 0.200 207 K C -0.845 175.435 176.600 -0.533 0.000 1.120 207 K CA 0.065 55.790 56.287 -0.937 0.000 1.067 207 K CB 0.734 32.946 32.500 -0.480 0.000 0.771 207 K HN 0.259 nan 8.250 nan 0.000 0.481 208 I N 1.259 121.731 120.570 -0.162 0.000 2.569 208 I HA 0.316 4.487 4.170 0.001 0.000 0.290 208 I C -0.989 175.373 176.117 0.408 0.000 1.088 208 I CA -1.327 60.057 61.300 0.139 0.000 1.047 208 I CB 1.629 39.674 38.000 0.075 0.000 1.237 208 I HN 0.031 nan 8.210 nan 0.000 0.421 209 Y N 3.234 123.719 120.300 0.309 0.000 2.485 209 Y HA 0.817 5.367 4.550 0.000 0.000 0.345 209 Y C -0.508 175.516 175.900 0.207 0.000 0.998 209 Y CA -1.121 57.139 58.100 0.268 0.000 1.059 209 Y CB 1.956 40.545 38.460 0.216 0.000 1.234 209 Y HN 0.405 nan 8.280 nan 0.000 0.461 210 S N 5.475 121.282 115.700 0.178 0.000 2.775 210 S HA 0.715 5.185 4.470 0.001 0.000 0.277 210 S C -1.458 173.233 174.600 0.152 0.000 1.156 210 S CA -0.599 57.720 58.200 0.198 0.000 1.081 210 S CB -0.147 63.302 63.200 0.416 0.000 1.054 210 S HN 1.078 nan 8.310 nan 0.000 0.482 211 L N 2.119 123.309 121.223 -0.055 0.000 2.775 211 L HA 0.703 5.043 4.340 0.001 0.000 0.263 211 L C -1.213 175.116 176.870 -0.903 0.000 1.017 211 L CA -1.112 53.456 54.840 -0.453 0.000 0.891 211 L CB 1.532 43.437 42.059 -0.257 0.000 1.482 211 L HN 0.439 nan 8.230 nan 0.000 0.410 212 N N 1.396 119.363 118.700 -1.222 0.000 2.421 212 N HA 0.117 4.857 4.740 0.001 0.000 0.260 212 N C 0.256 175.572 175.510 -0.324 0.000 1.173 212 N CA 0.217 52.736 53.050 -0.885 0.000 0.960 212 N CB 0.643 38.703 38.487 -0.712 0.000 1.273 212 N HN 0.791 nan 8.380 nan 0.000 0.497 213 E N 1.502 121.588 120.200 -0.189 0.000 2.511 213 E HA -0.016 4.335 4.350 0.001 0.000 0.196 213 E C 1.357 177.815 176.600 -0.236 0.000 1.066 213 E CA 0.032 56.409 56.400 -0.040 0.000 0.871 213 E CB 0.192 29.928 29.700 0.061 0.000 0.863 213 E HN 0.697 nan 8.360 nan 0.000 0.520 214 G N 0.340 108.932 108.800 -0.346 0.000 2.559 214 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 214 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 214 G C 0.701 175.329 174.900 -0.454 0.000 1.126 214 G CA 0.357 45.216 45.100 -0.402 0.000 0.778 214 G HN 0.240 nan 8.290 nan 0.000 0.543 215 Y N 0.282 120.414 120.300 -0.280 0.000 2.571 215 Y HA 0.515 5.066 4.550 0.002 0.000 0.275 215 Y C 2.309 177.629 175.900 -0.966 0.000 1.179 215 Y CA -0.941 56.969 58.100 -0.316 0.000 1.242 215 Y CB -0.258 38.182 38.460 -0.034 0.000 1.126 215 Y HN 0.187 nan 8.280 nan 0.000 0.524 216 A N 0.767 122.971 122.820 -1.026 0.000 1.917 216 A HA -0.292 4.028 4.320 0.001 0.000 0.219 216 A C 2.333 179.488 177.584 -0.715 0.000 1.182 216 A CA 2.042 53.353 52.037 -1.210 0.000 0.633 216 A CB -0.440 18.263 19.000 -0.496 0.000 0.819 216 A HN 0.446 nan 8.150 nan 0.000 0.448 217 K N -1.884 118.138 120.400 -0.630 0.000 2.281 217 K HA -0.174 4.146 4.320 0.001 0.000 0.203 217 K C 0.733 177.026 176.600 -0.512 0.000 1.046 217 K CA 1.592 57.517 56.287 -0.604 0.000 0.938 217 K CB -0.207 31.792 32.500 -0.835 0.000 0.737 217 K HN 0.609 nan 8.250 nan 0.000 0.458 218 Y N -0.947 119.277 120.300 -0.127 0.000 2.467 218 Y HA 0.232 4.782 4.550 0.000 0.000 0.250 218 Y C -0.028 175.937 175.900 0.108 0.000 1.155 218 Y CA -1.037 57.056 58.100 -0.012 0.000 1.249 218 Y CB 0.087 38.546 38.460 -0.002 0.000 1.146 218 Y HN -0.178 nan 8.280 nan 0.000 0.524 219 F N 2.325 122.354 119.950 0.132 0.000 2.496 219 F HA 0.129 4.655 4.527 -0.001 0.000 0.344 219 F C 0.963 176.809 175.800 0.076 0.000 1.155 219 F CA -1.458 56.601 58.000 0.099 0.000 1.302 219 F CB 0.094 39.136 39.000 0.070 0.000 1.159 219 F HN 0.142 nan 8.300 nan 0.000 0.595 220 D N 0.676 121.232 120.400 0.260 0.000 2.371 220 D HA 0.293 4.934 4.640 0.001 0.000 0.242 220 D C 0.867 177.232 176.300 0.108 0.000 1.218 220 D CA -0.036 54.046 54.000 0.137 0.000 0.945 220 D CB 0.264 41.111 40.800 0.077 0.000 1.137 220 D HN 0.488 nan 8.370 nan 0.000 0.464 221 A N 0.841 123.696 122.820 0.057 0.000 1.908 221 A HA -0.015 4.305 4.320 0.001 0.000 0.218 221 A C 2.201 179.786 177.584 0.002 0.000 1.181 221 A CA 2.525 54.582 52.037 0.033 0.000 0.627 221 A CB -1.332 17.674 19.000 0.010 0.000 0.818 221 A HN 0.737 nan 8.150 nan 0.000 0.445 222 A N -0.992 121.801 122.820 -0.045 0.000 1.877 222 A HA -0.106 4.215 4.320 0.001 0.000 0.216 222 A C 2.323 179.852 177.584 -0.093 0.000 1.186 222 A CA 2.372 54.333 52.037 -0.127 0.000 0.620 222 A CB -1.294 17.553 19.000 -0.256 0.000 0.822 222 A HN 0.443 nan 8.150 nan 0.000 0.443 223 T N -0.381 114.144 114.554 -0.048 0.000 2.777 223 T HA -0.108 4.242 4.350 0.001 0.000 0.266 223 T C 2.023 176.702 174.700 -0.035 0.000 1.040 223 T CA 1.856 63.929 62.100 -0.045 0.000 1.141 223 T CB -0.577 68.075 68.868 -0.361 0.000 0.868 223 T HN 0.541 nan 8.240 nan 0.000 0.444 224 T N 1.664 116.256 114.554 0.063 0.000 2.684 224 T HA -0.151 4.199 4.350 0.001 0.000 0.267 224 T C 1.955 176.695 174.700 0.067 0.000 1.036 224 T CA 1.637 63.829 62.100 0.153 0.000 1.148 224 T CB -0.276 68.689 68.868 0.162 0.000 0.863 224 T HN 0.601 nan 8.240 nan 0.000 0.436 225 E N -0.413 119.809 120.200 0.036 0.000 2.072 225 E HA -0.178 4.173 4.350 0.001 0.000 0.191 225 E C 2.061 178.664 176.600 0.006 0.000 0.985 225 E CA 0.893 57.297 56.400 0.008 0.000 0.801 225 E CB -0.269 29.426 29.700 -0.008 0.000 0.750 225 E HN 0.619 nan 8.360 nan 0.000 0.452 226 Y N 0.945 121.195 120.300 -0.083 0.000 2.145 226 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 226 Y C 2.141 177.946 175.900 -0.158 0.000 1.145 226 Y CA 1.686 59.733 58.100 -0.088 0.000 1.148 226 Y CB -0.420 38.060 38.460 0.032 0.000 0.981 226 Y HN -0.083 nan 8.280 nan 0.000 0.507 227 V N 0.736 120.572 119.914 -0.130 0.000 2.332 227 V HA -0.364 3.756 4.120 0.001 0.000 0.248 227 V C 2.366 178.282 176.094 -0.297 0.000 1.055 227 V CA 2.296 64.410 62.300 -0.310 0.000 1.038 227 V CB -0.916 30.864 31.823 -0.072 0.000 0.651 227 V HN 0.508 nan 8.190 nan 0.000 0.450 228 Q N 0.468 120.195 119.800 -0.122 0.000 2.084 228 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 228 Q C 2.150 178.118 176.000 -0.052 0.000 0.978 228 Q CA 1.901 57.695 55.803 -0.015 0.000 0.844 228 Q CB -0.247 28.485 28.738 -0.011 0.000 0.898 228 Q HN 0.578 nan 8.270 nan 0.000 0.426 229 K N -0.236 120.047 120.400 -0.196 0.000 2.097 229 K HA -0.122 4.199 4.320 0.001 0.000 0.206 229 K C 2.038 178.406 176.600 -0.386 0.000 1.049 229 K CA 1.227 57.366 56.287 -0.247 0.000 0.933 229 K CB 0.065 32.392 32.500 -0.289 0.000 0.717 229 K HN 0.065 nan 8.250 nan 0.000 0.442 230 K N 1.085 121.108 120.400 -0.628 0.000 2.097 230 K HA -0.108 4.213 4.320 0.001 0.000 0.205 230 K C 1.749 178.118 176.600 -0.385 0.000 1.050 230 K CA 1.453 57.300 56.287 -0.733 0.000 0.938 230 K CB 0.013 31.836 32.500 -1.129 0.000 0.718 230 K HN 0.176 nan 8.250 nan 0.000 0.442 231 K N -0.988 119.228 120.400 -0.306 0.000 2.242 231 K HA 0.101 4.421 4.320 0.001 0.000 0.200 231 K C 0.166 176.445 176.600 -0.535 0.000 1.050 231 K CA 0.399 56.497 56.287 -0.314 0.000 0.981 231 K CB 0.315 32.679 32.500 -0.227 0.000 0.795 231 K HN -0.052 nan 8.250 nan 0.000 0.477 232 F N 1.881 121.765 119.950 -0.110 0.000 2.531 232 F HA 0.291 4.819 4.527 0.001 0.000 0.333 232 F C -2.477 173.270 175.800 -0.089 0.000 1.292 232 F CA -2.696 55.259 58.000 -0.076 0.000 1.184 232 F CB 0.796 39.757 39.000 -0.066 0.000 1.426 232 F HN -0.204 nan 8.300 nan 0.000 0.559 233 P HA 0.131 nan 4.420 nan 0.000 0.271 233 P C 0.257 177.571 177.300 0.023 0.000 1.218 233 P CA 0.028 63.121 63.100 -0.012 0.000 0.780 233 P CB 1.059 32.748 31.700 -0.018 0.000 0.901 234 E N 0.502 120.707 120.200 0.009 0.000 2.415 234 E HA -0.062 4.288 4.350 0.001 0.000 0.197 234 E C 0.484 177.092 176.600 0.012 0.000 1.007 234 E CA 0.346 56.755 56.400 0.015 0.000 0.890 234 E CB 0.027 29.730 29.700 0.005 0.000 0.891 234 E HN 0.568 nan 8.360 nan 0.000 0.496 235 D N -0.111 120.295 120.400 0.010 0.000 2.325 235 D HA 0.035 4.675 4.640 0.001 0.000 0.234 235 D C 1.242 177.551 176.300 0.015 0.000 1.122 235 D CA 0.512 54.520 54.000 0.013 0.000 0.850 235 D CB 0.123 40.932 40.800 0.015 0.000 0.921 235 D HN 0.181 nan 8.370 nan 0.000 0.513 236 G N 0.586 109.396 108.800 0.016 0.000 2.189 236 G HA2 -0.320 3.640 3.960 0.001 0.000 0.267 236 G HA3 -0.320 3.640 3.960 0.001 0.000 0.267 236 G C 0.444 175.354 174.900 0.016 0.000 0.975 236 G CA 0.609 45.718 45.100 0.015 0.000 0.644 236 G HN 0.759 nan 8.290 nan 0.000 0.537 237 S N -0.108 115.606 115.700 0.023 0.000 2.603 237 S HA 0.760 5.230 4.470 0.001 0.000 0.268 237 S C 0.704 175.322 174.600 0.030 0.000 1.317 237 S CA 0.232 58.451 58.200 0.032 0.000 1.012 237 S CB 1.931 65.165 63.200 0.057 0.000 0.926 237 S HN 1.867 nan 8.310 nan 0.000 0.539 238 A N 2.234 125.071 122.820 0.030 0.000 2.462 238 A HA 0.534 4.854 4.320 0.001 0.000 0.243 238 A C -2.160 175.461 177.584 0.060 0.000 1.076 238 A CA -1.288 50.762 52.037 0.021 0.000 0.773 238 A CB -1.059 17.944 19.000 0.005 0.000 1.010 238 A HN 0.711 nan 8.150 nan 0.000 0.493 239 P HA 0.052 nan 4.420 nan 0.000 0.267 239 P C -0.549 176.872 177.300 0.202 0.000 1.200 239 P CA 0.391 63.521 63.100 0.050 0.000 0.772 239 P CB 0.146 31.806 31.700 -0.067 0.000 0.855 240 Y N 0.066 120.372 120.300 0.009 0.000 2.457 240 Y HA 0.239 4.790 4.550 0.001 0.000 0.341 240 Y C 1.871 177.859 175.900 0.147 0.000 1.240 240 Y CA -0.744 57.419 58.100 0.105 0.000 1.437 240 Y CB 0.403 38.995 38.460 0.218 0.000 1.328 240 Y HN 0.401 nan 8.280 nan 0.000 0.588 241 G N 0.459 109.373 108.800 0.190 0.000 2.503 241 G HA2 0.477 4.438 3.960 0.001 0.000 0.257 241 G HA3 0.477 4.438 3.960 0.001 0.000 0.257 241 G C -1.099 173.797 174.900 -0.007 0.000 1.214 241 G CA -0.502 44.646 45.100 0.081 0.000 0.839 241 G HN 0.757 nan 8.290 nan 0.000 0.559 242 A N 2.082 124.812 122.820 -0.151 0.000 2.317 242 A HA 0.859 5.179 4.320 0.001 0.000 0.327 242 A C 0.049 177.528 177.584 -0.174 0.000 1.178 242 A CA -0.721 51.059 52.037 -0.427 0.000 0.817 242 A CB 1.053 19.770 19.000 -0.472 0.000 1.189 242 A HN 0.551 nan 8.150 nan 0.000 0.489 243 R N 0.822 121.243 120.500 -0.130 0.000 2.604 243 R HA 0.429 4.769 4.340 0.001 0.000 0.281 243 R C -2.290 174.095 176.300 0.141 0.000 1.020 243 R CA -0.459 55.652 56.100 0.018 0.000 0.899 243 R CB 1.728 32.055 30.300 0.046 0.000 1.205 243 R HN 0.788 nan 8.270 nan 0.000 0.450 244 Y N 1.868 122.172 120.300 0.007 0.000 2.278 244 Y HA 0.148 4.698 4.550 0.001 0.000 0.328 244 Y C 0.243 176.181 175.900 0.062 0.000 1.166 244 Y CA -0.408 57.730 58.100 0.064 0.000 1.211 244 Y CB 1.021 39.511 38.460 0.051 0.000 1.167 244 Y HN 0.330 nan 8.280 nan 0.000 0.434 245 V N 3.687 123.489 119.914 -0.186 0.000 2.591 245 V HA 0.044 4.164 4.120 0.001 0.000 0.249 245 V C 1.738 177.674 176.094 -0.263 0.000 1.053 245 V CA 2.006 64.210 62.300 -0.161 0.000 1.068 245 V CB -0.663 31.088 31.823 -0.119 0.000 0.689 245 V HN 1.265 nan 8.190 nan 0.000 0.462 246 G N 0.376 108.804 108.800 -0.620 0.000 2.141 246 G HA2 -0.245 3.716 3.960 0.001 0.000 0.242 246 G HA3 -0.245 3.716 3.960 0.001 0.000 0.242 246 G C 0.350 175.151 174.900 -0.165 0.000 0.982 246 G CA 0.419 45.253 45.100 -0.445 0.000 0.662 246 G HN 0.772 nan 8.290 nan 0.000 0.527 247 S N -0.405 115.188 115.700 -0.178 0.000 2.659 247 S HA 0.638 5.108 4.470 0.001 0.000 0.312 247 S C 1.324 175.832 174.600 -0.153 0.000 1.114 247 S CA 0.324 58.467 58.200 -0.096 0.000 1.063 247 S CB 1.097 64.257 63.200 -0.066 0.000 0.996 247 S HN 0.374 nan 8.310 nan 0.000 0.478 248 M N 4.643 124.176 119.600 -0.112 0.000 2.080 248 M HA -0.074 4.406 4.480 0.001 0.000 0.260 248 M C 1.280 177.367 176.300 -0.355 0.000 1.068 248 M CA 2.076 57.251 55.300 -0.208 0.000 1.109 248 M CB -0.303 32.255 32.600 -0.069 0.000 1.342 248 M HN 0.696 nan 8.290 nan 0.000 0.405 249 V N 0.612 120.354 119.914 -0.287 0.000 2.407 249 V HA -0.236 3.885 4.120 0.001 0.000 0.248 249 V C 2.631 178.495 176.094 -0.384 0.000 1.055 249 V CA 1.800 63.843 62.300 -0.429 0.000 1.049 249 V CB -1.550 30.054 31.823 -0.366 0.000 0.662 249 V HN 0.619 nan 8.190 nan 0.000 0.455 250 A N -0.199 122.470 122.820 -0.251 0.000 1.898 250 A HA -0.223 4.097 4.320 0.001 0.000 0.216 250 A C 2.062 179.531 177.584 -0.192 0.000 1.181 250 A CA 1.908 53.844 52.037 -0.169 0.000 0.620 250 A CB -0.512 18.419 19.000 -0.115 0.000 0.819 250 A HN 0.531 nan 8.150 nan 0.000 0.442 251 D N -0.400 119.827 120.400 -0.290 0.000 2.149 251 D HA -0.061 4.579 4.640 0.001 0.000 0.201 251 D C 2.110 178.167 176.300 -0.404 0.000 0.972 251 D CA 1.290 55.102 54.000 -0.314 0.000 0.835 251 D CB -0.184 40.384 40.800 -0.386 0.000 0.966 251 D HN 0.217 nan 8.370 nan 0.000 0.476 252 V N 0.721 120.300 119.914 -0.558 0.000 2.358 252 V HA -0.232 3.888 4.120 0.001 0.000 0.246 252 V C 2.336 178.285 176.094 -0.242 0.000 1.047 252 V CA 1.596 63.637 62.300 -0.431 0.000 1.035 252 V CB -0.535 31.011 31.823 -0.462 0.000 0.658 252 V HN 0.203 nan 8.190 nan 0.000 0.452 253 H N 0.534 119.396 119.070 -0.348 0.000 2.353 253 H HA -0.155 4.401 4.556 0.000 0.000 0.300 253 H C 2.462 177.699 175.328 -0.152 0.000 1.090 253 H CA 2.229 58.168 56.048 -0.182 0.000 1.327 253 H CB -0.106 29.566 29.762 -0.149 0.000 1.383 253 H HN 0.219 nan 8.280 nan 0.000 0.508 254 R N -0.517 119.857 120.500 -0.211 0.000 2.096 254 R HA -0.120 4.220 4.340 0.001 0.000 0.235 254 R C 1.763 177.956 176.300 -0.179 0.000 1.127 254 R CA 1.881 57.829 56.100 -0.253 0.000 0.968 254 R CB -0.275 29.960 30.300 -0.108 0.000 0.861 254 R HN 0.375 nan 8.270 nan 0.000 0.440 255 T N 1.839 116.332 114.554 -0.101 0.000 2.788 255 T HA -0.149 4.202 4.350 0.001 0.000 0.268 255 T C 1.674 176.345 174.700 -0.049 0.000 1.044 255 T CA 1.169 63.261 62.100 -0.015 0.000 1.139 255 T CB -0.216 68.674 68.868 0.037 0.000 0.867 255 T HN 0.170 nan 8.240 nan 0.000 0.454 256 L N 2.228 123.379 121.223 -0.121 0.000 2.017 256 L HA -0.056 4.285 4.340 0.001 0.000 0.208 256 L C 2.516 179.287 176.870 -0.165 0.000 1.073 256 L CA 1.720 56.488 54.840 -0.121 0.000 0.745 256 L CB -0.683 41.311 42.059 -0.109 0.000 0.894 256 L HN 0.284 nan 8.230 nan 0.000 0.432 257 V N -4.272 115.449 119.914 -0.321 0.000 2.878 257 V HA -0.053 4.067 4.120 0.001 0.000 0.250 257 V C 1.858 177.903 176.094 -0.081 0.000 1.075 257 V CA 0.831 62.952 62.300 -0.298 0.000 1.096 257 V CB -0.849 30.660 31.823 -0.523 0.000 0.724 257 V HN 0.406 nan 8.190 nan 0.000 0.467 258 Y N 1.779 122.020 120.300 -0.098 0.000 2.444 258 Y HA 0.659 5.209 4.550 0.000 0.000 0.252 258 Y C 1.533 177.404 175.900 -0.049 0.000 1.091 258 Y CA -0.217 57.844 58.100 -0.064 0.000 1.276 258 Y CB 0.132 38.558 38.460 -0.056 0.000 1.170 258 Y HN 0.550 nan 8.280 nan 0.000 0.517 259 G N -0.371 108.495 108.800 0.110 0.000 2.756 259 G HA2 0.362 4.322 3.960 0.001 0.000 0.678 259 G HA3 0.362 4.322 3.960 0.001 0.000 0.678 259 G C 0.188 175.144 174.900 0.094 0.000 1.349 259 G CA -0.277 44.869 45.100 0.076 0.000 0.847 259 G HN 1.129 nan 8.290 nan 0.000 0.548 260 G N -1.080 107.787 108.800 0.113 0.000 2.384 260 G HA2 0.399 4.360 3.960 0.001 0.000 0.200 260 G HA3 0.399 4.360 3.960 0.001 0.000 0.200 260 G C -0.399 174.636 174.900 0.225 0.000 1.205 260 G CA 0.213 45.426 45.100 0.189 0.000 1.116 260 G HN 2.255 nan 8.290 nan 0.000 0.547 261 I N -0.472 120.269 120.570 0.285 0.000 2.769 261 I HA 0.780 4.950 4.170 0.001 0.000 0.298 261 I C -1.541 174.747 176.117 0.285 0.000 1.128 261 I CA -1.293 60.157 61.300 0.249 0.000 1.031 261 I CB 1.930 40.073 38.000 0.239 0.000 1.235 261 I HN 0.819 nan 8.210 nan 0.000 0.423 262 F N 7.838 127.831 119.950 0.072 0.000 2.529 262 F HA 0.757 5.285 4.527 0.001 0.000 0.320 262 F C -2.009 173.803 175.800 0.020 0.000 1.118 262 F CA -0.659 57.389 58.000 0.080 0.000 0.915 262 F CB 1.460 40.507 39.000 0.079 0.000 1.161 262 F HN 0.164 nan 8.300 nan 0.000 0.445 263 L N 7.139 127.869 121.223 -0.822 0.000 2.409 263 L HA 0.386 4.726 4.340 0.001 0.000 0.272 263 L C -1.496 174.946 176.870 -0.713 0.000 0.980 263 L CA -0.641 53.786 54.840 -0.689 0.000 0.826 263 L CB 1.840 43.587 42.059 -0.518 0.000 1.268 263 L HN 0.676 nan 8.230 nan 0.000 0.407 264 Y N 4.564 124.563 120.300 -0.502 0.000 2.748 264 Y HA 0.436 4.985 4.550 -0.000 0.000 0.359 264 Y C -2.305 173.532 175.900 -0.105 0.000 1.030 264 Y CA -2.010 55.975 58.100 -0.191 0.000 1.169 264 Y CB 1.192 39.636 38.460 -0.027 0.000 1.127 264 Y HN 0.434 nan 8.280 nan 0.000 0.644 265 P HA 0.163 nan 4.420 nan 0.000 0.275 265 P C -0.402 177.001 177.300 0.172 0.000 1.266 265 P CA -0.241 62.897 63.100 0.064 0.000 0.793 265 P CB 1.010 32.694 31.700 -0.026 0.000 1.074 266 A N 1.589 124.485 122.820 0.126 0.000 2.483 266 A HA 0.338 4.658 4.320 0.001 0.000 0.238 266 A C 0.502 178.171 177.584 0.141 0.000 1.070 266 A CA 0.209 52.316 52.037 0.117 0.000 0.770 266 A CB -0.976 18.068 19.000 0.073 0.000 1.008 266 A HN 0.815 nan 8.150 nan 0.000 0.497 267 N N -0.197 118.578 118.700 0.125 0.000 2.774 267 N HA 0.268 5.008 4.740 0.001 0.000 0.264 267 N C 0.154 175.705 175.510 0.070 0.000 1.415 267 N CA -0.632 52.513 53.050 0.159 0.000 0.815 267 N CB 0.617 39.244 38.487 0.234 0.000 1.514 267 N HN 0.507 nan 8.380 nan 0.000 0.523 268 Q N -0.411 119.448 119.800 0.098 0.000 2.152 268 Q HA -0.143 4.197 4.340 0.001 0.000 0.206 268 Q C 1.054 176.969 176.000 -0.141 0.000 0.985 268 Q CA 1.534 57.342 55.803 0.008 0.000 0.863 268 Q CB -0.063 28.727 28.738 0.086 0.000 0.904 268 Q HN 0.547 nan 8.270 nan 0.000 0.422 269 K N -0.341 119.877 120.400 -0.303 0.000 2.243 269 K HA 0.053 4.374 4.320 0.001 0.000 0.201 269 K C 0.047 176.530 176.600 -0.195 0.000 1.051 269 K CA 0.470 56.548 56.287 -0.348 0.000 0.970 269 K CB 0.551 32.697 32.500 -0.591 0.000 0.755 269 K HN -0.073 nan 8.250 nan 0.000 0.465 270 S N 1.989 117.606 115.700 -0.139 0.000 2.150 270 S HA 0.197 4.668 4.470 0.001 0.000 0.171 270 S C -2.134 172.455 174.600 -0.019 0.000 1.620 270 S CA -1.080 57.080 58.200 -0.067 0.000 1.190 270 S CB 1.488 64.666 63.200 -0.038 0.000 1.102 270 S HN 0.143 nan 8.310 nan 0.000 0.464 271 P HA -0.055 nan 4.420 nan 0.000 0.223 271 P C 0.746 178.050 177.300 0.008 0.000 1.151 271 P CA 0.877 63.977 63.100 0.000 0.000 0.787 271 P CB 0.217 31.913 31.700 -0.008 0.000 0.788 272 K N -0.378 120.020 120.400 -0.004 0.000 2.404 272 K HA 0.279 4.599 4.320 0.001 0.000 0.194 272 K C 1.332 177.929 176.600 -0.004 0.000 1.023 272 K CA 0.511 56.795 56.287 -0.005 0.000 1.094 272 K CB -0.191 32.299 32.500 -0.016 0.000 0.841 272 K HN 0.229 nan 8.250 nan 0.000 0.523 273 G N 1.796 110.602 108.800 0.010 0.000 2.728 273 G HA2 -0.303 3.657 3.960 0.001 0.000 0.294 273 G HA3 -0.303 3.657 3.960 0.001 0.000 0.294 273 G C 0.251 175.089 174.900 -0.104 0.000 1.342 273 G CA 0.130 45.236 45.100 0.010 0.000 0.866 273 G HN 0.204 nan 8.290 nan 0.000 0.534 274 K N -1.094 119.112 120.400 -0.323 0.000 2.306 274 K HA 0.359 4.679 4.320 0.001 0.000 0.200 274 K C 1.261 177.683 176.600 -0.297 0.000 1.083 274 K CA -0.116 55.924 56.287 -0.412 0.000 0.959 274 K CB -0.017 32.023 32.500 -0.765 0.000 0.994 274 K HN 0.494 nan 8.250 nan 0.000 0.492 275 L N 3.148 124.185 121.223 -0.310 0.000 2.452 275 L HA 0.215 4.556 4.340 0.001 0.000 0.267 275 L C 0.189 176.992 176.870 -0.112 0.000 1.188 275 L CA -0.752 53.997 54.840 -0.151 0.000 0.821 275 L CB 0.614 42.631 42.059 -0.071 0.000 1.102 275 L HN 0.133 nan 8.230 nan 0.000 0.470 276 R N 1.933 122.360 120.500 -0.121 0.000 2.297 276 R HA 0.149 4.489 4.340 0.001 0.000 0.308 276 R C 0.719 176.833 176.300 -0.310 0.000 1.029 276 R CA -0.709 55.239 56.100 -0.254 0.000 0.929 276 R CB 1.215 31.263 30.300 -0.421 0.000 1.046 276 R HN 0.487 nan 8.270 nan 0.000 0.461 277 L N 3.366 124.437 121.223 -0.253 0.000 1.989 277 L HA -0.200 4.140 4.340 0.001 0.000 0.211 277 L C 1.655 178.399 176.870 -0.210 0.000 1.071 277 L CA 1.935 56.669 54.840 -0.177 0.000 0.749 277 L CB -0.558 41.428 42.059 -0.122 0.000 0.890 277 L HN 0.589 nan 8.230 nan 0.000 0.431 278 L N -1.410 119.605 121.223 -0.348 0.000 2.093 278 L HA -0.174 4.166 4.340 0.001 0.000 0.208 278 L C 1.709 178.551 176.870 -0.047 0.000 1.085 278 L CA 1.756 56.487 54.840 -0.183 0.000 0.755 278 L CB -0.607 41.366 42.059 -0.142 0.000 0.904 278 L HN 0.633 nan 8.230 nan 0.000 0.435 279 Y N -4.621 115.717 120.300 0.063 0.000 2.626 279 Y HA 0.451 5.002 4.550 0.001 0.000 0.248 279 Y C 1.340 177.290 175.900 0.083 0.000 1.147 279 Y CA -0.684 57.467 58.100 0.085 0.000 1.219 279 Y CB -0.591 37.903 38.460 0.056 0.000 1.279 279 Y HN 0.102 nan 8.280 nan 0.000 0.541 280 E N -0.319 119.903 120.200 0.038 0.000 2.629 280 E HA 0.082 4.432 4.350 0.001 0.000 0.197 280 E C 1.366 177.992 176.600 0.044 0.000 0.955 280 E CA 0.811 57.259 56.400 0.080 0.000 1.191 280 E CB -0.289 29.456 29.700 0.075 0.000 1.175 280 E HN 0.299 nan 8.360 nan 0.000 0.501 281 C N 1.677 120.979 119.300 0.003 0.000 2.476 281 C HA 0.038 4.499 4.460 0.001 0.000 0.278 281 C C 2.423 177.447 174.990 0.056 0.000 1.274 281 C CA 0.393 59.432 59.018 0.035 0.000 1.713 281 C CB -0.946 26.804 27.740 0.016 0.000 2.039 281 C HN 0.419 nan 8.230 nan 0.000 0.484 282 N N 1.311 120.040 118.700 0.048 0.000 2.069 282 N HA -0.082 4.659 4.740 0.001 0.000 0.191 282 N C -0.687 174.880 175.510 0.094 0.000 1.031 282 N CA 1.683 54.784 53.050 0.085 0.000 0.852 282 N CB -1.595 36.957 38.487 0.109 0.000 1.018 282 N HN 0.355 nan 8.380 nan 0.000 0.423 283 P HA -0.098 nan 4.420 nan 0.000 0.215 283 P C 1.858 179.223 177.300 0.108 0.000 1.157 283 P CA 1.145 64.272 63.100 0.046 0.000 0.863 283 P CB -0.149 31.565 31.700 0.023 0.000 0.787 284 V N -2.655 117.325 119.914 0.110 0.000 2.548 284 V HA -0.055 4.065 4.120 0.001 0.000 0.249 284 V C 2.214 178.380 176.094 0.120 0.000 1.055 284 V CA 1.641 64.017 62.300 0.126 0.000 1.065 284 V CB -1.999 29.857 31.823 0.054 0.000 0.681 284 V HN 0.009 nan 8.190 nan 0.000 0.462 285 A N -0.161 122.730 122.820 0.118 0.000 1.877 285 A HA -0.201 4.120 4.320 0.001 0.000 0.216 285 A C 2.192 179.852 177.584 0.127 0.000 1.186 285 A CA 2.071 54.176 52.037 0.113 0.000 0.620 285 A CB -1.063 18.003 19.000 0.109 0.000 0.822 285 A HN 0.741 nan 8.150 nan 0.000 0.443 286 Y N 0.573 120.881 120.300 0.014 0.000 2.128 286 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 286 Y C 2.121 178.016 175.900 -0.010 0.000 1.154 286 Y CA 1.698 59.795 58.100 -0.006 0.000 1.149 286 Y CB -0.117 38.321 38.460 -0.038 0.000 0.976 286 Y HN 0.243 nan 8.280 nan 0.000 0.505 287 I N 0.000 120.608 120.570 0.063 0.000 2.142 287 I HA -0.311 3.860 4.170 0.001 0.000 0.240 287 I C 2.352 178.443 176.117 -0.043 0.000 1.078 287 I CA 1.291 62.576 61.300 -0.025 0.000 1.343 287 I CB -1.142 36.900 38.000 0.070 0.000 1.046 287 I HN 0.296 nan 8.210 nan 0.000 0.405 288 I N 0.766 121.347 120.570 0.018 0.000 2.264 288 I HA -0.256 3.914 4.170 0.001 0.000 0.248 288 I C 2.479 178.580 176.117 -0.026 0.000 1.111 288 I CA 1.472 62.779 61.300 0.012 0.000 1.382 288 I CB -1.006 37.021 38.000 0.045 0.000 1.060 288 I HN 0.359 nan 8.210 nan 0.000 0.418 289 E N 0.096 120.266 120.200 -0.050 0.000 2.072 289 E HA -0.188 4.162 4.350 0.001 0.000 0.190 289 E C 2.117 178.640 176.600 -0.128 0.000 0.982 289 E CA 0.607 56.966 56.400 -0.068 0.000 0.803 289 E CB -0.028 29.640 29.700 -0.055 0.000 0.755 289 E HN 0.460 nan 8.360 nan 0.000 0.453 290 Q N -0.030 119.626 119.800 -0.241 0.000 2.181 290 Q HA -0.121 4.220 4.340 0.001 0.000 0.205 290 Q C 1.759 177.676 176.000 -0.138 0.000 0.980 290 Q CA 1.204 56.851 55.803 -0.260 0.000 0.862 290 Q CB -0.131 28.355 28.738 -0.420 0.000 0.905 290 Q HN 0.179 nan 8.270 nan 0.000 0.429 291 A N -0.740 122.020 122.820 -0.100 0.000 2.278 291 A HA 0.377 4.698 4.320 0.001 0.000 0.212 291 A C 1.313 178.874 177.584 -0.038 0.000 1.213 291 A CA 0.836 52.837 52.037 -0.059 0.000 0.840 291 A CB -0.033 18.940 19.000 -0.044 0.000 0.866 291 A HN 0.393 nan 8.150 nan 0.000 0.489 292 G N -2.102 106.675 108.800 -0.039 0.000 2.141 292 G HA2 -0.000 3.960 3.960 0.001 0.000 0.231 292 G HA3 -0.000 3.960 3.960 0.001 0.000 0.231 292 G C 0.630 175.528 174.900 -0.004 0.000 0.984 292 G CA 0.229 45.317 45.100 -0.020 0.000 0.660 292 G HN 1.315 nan 8.290 nan 0.000 0.525 293 G N -1.100 107.699 108.800 -0.002 0.000 2.642 293 G HA2 0.777 4.737 3.960 0.001 0.000 0.291 293 G HA3 0.777 4.737 3.960 0.001 0.000 0.291 293 G C -0.306 174.606 174.900 0.020 0.000 1.345 293 G CA -1.040 44.070 45.100 0.017 0.000 1.043 293 G HN 0.623 nan 8.290 nan 0.000 0.528 294 L N -0.428 120.815 121.223 0.034 0.000 2.354 294 L HA 0.738 5.078 4.340 0.001 0.000 0.269 294 L C -0.165 176.731 176.870 0.044 0.000 1.005 294 L CA -1.055 53.807 54.840 0.036 0.000 0.819 294 L CB 2.356 44.437 42.059 0.037 0.000 1.311 294 L HN 0.645 nan 8.230 nan 0.000 0.423 295 A N 1.104 123.951 122.820 0.046 0.000 2.402 295 A HA 0.705 5.025 4.320 0.001 0.000 0.291 295 A C -0.783 176.832 177.584 0.051 0.000 1.051 295 A CA -0.411 51.659 52.037 0.055 0.000 0.716 295 A CB 1.921 20.963 19.000 0.069 0.000 1.223 295 A HN 0.559 nan 8.150 nan 0.000 0.425 296 T N 0.230 114.810 114.554 0.044 0.000 2.909 296 T HA 0.522 4.872 4.350 0.001 0.000 0.299 296 T C 1.134 175.860 174.700 0.043 0.000 1.073 296 T CA 0.454 62.581 62.100 0.045 0.000 0.999 296 T CB 1.419 70.319 68.868 0.052 0.000 1.098 296 T HN 1.217 nan 8.240 nan 0.000 0.477 297 T N 0.278 114.858 114.554 0.044 0.000 3.113 297 T HA 0.329 4.679 4.350 0.001 0.000 0.256 297 T C 1.689 176.427 174.700 0.064 0.000 1.131 297 T CA 1.106 63.232 62.100 0.044 0.000 1.074 297 T CB -0.305 68.584 68.868 0.034 0.000 0.944 297 T HN 1.602 nan 8.240 nan 0.000 0.516 298 G N 0.059 108.908 108.800 0.082 0.000 2.217 298 G HA2 -0.279 3.681 3.960 0.001 0.000 0.246 298 G HA3 -0.279 3.681 3.960 0.001 0.000 0.246 298 G C 0.906 175.830 174.900 0.039 0.000 0.990 298 G CA 0.549 45.709 45.100 0.100 0.000 0.627 298 G HN 0.560 nan 8.290 nan 0.000 0.522 299 T N -1.075 113.498 114.554 0.032 0.000 2.955 299 T HA 0.447 4.797 4.350 0.001 0.000 0.251 299 T C 0.526 175.236 174.700 0.017 0.000 1.002 299 T CA 1.327 63.438 62.100 0.017 0.000 0.970 299 T CB 0.763 69.640 68.868 0.015 0.000 1.091 299 T HN 0.563 nan 8.240 nan 0.000 0.495 300 Q N 0.410 120.225 119.800 0.025 0.000 2.545 300 Q HA 0.282 4.622 4.340 0.001 0.000 0.273 300 Q C -3.130 172.889 176.000 0.031 0.000 0.975 300 Q CA -1.803 54.014 55.803 0.024 0.000 0.876 300 Q CB 2.243 30.994 28.738 0.021 0.000 1.472 300 Q HN -0.045 nan 8.270 nan 0.000 0.389 301 P HA -0.013 nan 4.420 nan 0.000 0.268 301 P C 0.420 177.746 177.300 0.044 0.000 1.205 301 P CA -0.040 63.084 63.100 0.041 0.000 0.771 301 P CB 0.756 32.480 31.700 0.042 0.000 0.858 302 V N 3.689 123.633 119.914 0.050 0.000 2.324 302 V HA -0.249 3.872 4.120 0.001 0.000 0.250 302 V C 2.161 178.290 176.094 0.058 0.000 1.060 302 V CA 1.871 64.201 62.300 0.051 0.000 1.042 302 V CB -1.060 30.798 31.823 0.059 0.000 0.650 302 V HN 0.562 nan 8.190 nan 0.000 0.450 303 L N -0.285 120.983 121.223 0.075 0.000 2.456 303 L HA -0.093 4.247 4.340 0.001 0.000 0.224 303 L C 1.618 178.534 176.870 0.078 0.000 1.148 303 L CA 0.947 55.844 54.840 0.095 0.000 0.825 303 L CB -0.462 41.670 42.059 0.123 0.000 0.937 303 L HN 0.378 nan 8.230 nan 0.000 0.450 304 D N -0.693 119.741 120.400 0.057 0.000 2.349 304 D HA 0.076 4.716 4.640 0.001 0.000 0.214 304 D C 0.527 176.846 176.300 0.031 0.000 1.063 304 D CA 0.230 54.256 54.000 0.044 0.000 0.847 304 D CB 0.643 41.465 40.800 0.038 0.000 0.933 304 D HN 0.014 nan 8.370 nan 0.000 0.513 305 V N 2.025 121.956 119.914 0.028 0.000 2.521 305 V HA -0.019 4.102 4.120 0.001 0.000 0.286 305 V C 0.795 176.891 176.094 0.003 0.000 1.034 305 V CA -0.339 61.968 62.300 0.013 0.000 1.045 305 V CB 1.135 32.962 31.823 0.007 0.000 0.974 305 V HN -0.077 nan 8.190 nan 0.000 0.480 306 K N 7.139 127.536 120.400 -0.005 0.000 2.316 306 K HA 0.299 4.620 4.320 0.001 0.000 0.289 306 K C -2.506 174.076 176.600 -0.030 0.000 1.070 306 K CA -1.527 54.749 56.287 -0.018 0.000 0.928 306 K CB 0.978 33.469 32.500 -0.014 0.000 1.039 306 K HN 0.399 nan 8.250 nan 0.000 0.480 307 P HA 0.107 nan 4.420 nan 0.000 0.276 307 P C -0.358 176.908 177.300 -0.056 0.000 1.230 307 P CA -0.092 62.972 63.100 -0.060 0.000 0.776 307 P CB 0.965 32.611 31.700 -0.089 0.000 0.888 308 E N 1.251 121.422 120.200 -0.048 0.000 2.307 308 E HA 0.271 4.622 4.350 0.001 0.000 0.195 308 E C 0.220 176.793 176.600 -0.045 0.000 0.975 308 E CA 0.161 56.537 56.400 -0.040 0.000 0.878 308 E CB 0.428 30.111 29.700 -0.028 0.000 0.845 308 E HN 0.510 nan 8.360 nan 0.000 0.488 309 A N 0.516 123.303 122.820 -0.054 0.000 2.604 309 A HA 0.333 4.654 4.320 0.001 0.000 0.295 309 A C 0.418 177.946 177.584 -0.092 0.000 1.067 309 A CA -0.701 51.303 52.037 -0.057 0.000 0.683 309 A CB 0.490 19.475 19.000 -0.024 0.000 1.281 309 A HN 0.201 nan 8.150 nan 0.000 0.407 310 I N -1.673 118.811 120.570 -0.143 0.000 2.493 310 I HA -0.062 4.109 4.170 0.001 0.000 0.254 310 I C 0.738 176.675 176.117 -0.299 0.000 1.160 310 I CA 1.252 62.404 61.300 -0.246 0.000 1.445 310 I CB -0.236 37.570 38.000 -0.324 0.000 1.086 310 I HN 0.607 nan 8.210 nan 0.000 0.433 311 H N 1.916 121.002 119.070 0.027 0.000 2.524 311 H HA 0.308 4.864 4.556 0.000 0.000 0.299 311 H C 0.137 175.439 175.328 -0.042 0.000 1.074 311 H CA -0.301 55.770 56.048 0.037 0.000 1.115 311 H CB -0.219 29.594 29.762 0.084 0.000 1.522 311 H HN 0.553 nan 8.280 nan 0.000 0.543 312 Q N 1.709 121.501 119.800 -0.013 0.000 2.361 312 Q HA 0.079 4.420 4.340 0.001 0.000 0.276 312 Q C -0.259 175.702 176.000 -0.066 0.000 1.022 312 Q CA -0.009 55.773 55.803 -0.035 0.000 0.898 312 Q CB 0.769 29.474 28.738 -0.056 0.000 1.246 312 Q HN 0.356 nan 8.270 nan 0.000 0.410 313 R N 1.638 122.109 120.500 -0.048 0.000 2.598 313 R HA 0.583 4.923 4.340 0.001 0.000 0.279 313 R C -0.718 175.551 176.300 -0.051 0.000 0.984 313 R CA -0.703 55.360 56.100 -0.063 0.000 0.999 313 R CB 1.556 31.821 30.300 -0.058 0.000 1.114 313 R HN 0.542 nan 8.270 nan 0.000 0.493 314 V N -1.098 118.785 119.914 -0.052 0.000 3.049 314 V HA 0.567 4.687 4.120 0.001 0.000 0.309 314 V C -2.774 173.316 176.094 -0.008 0.000 1.148 314 V CA -3.055 59.231 62.300 -0.023 0.000 0.990 314 V CB 2.056 33.871 31.823 -0.014 0.000 1.039 314 V HN 0.550 nan 8.190 nan 0.000 0.430 315 P HA 0.477 nan 4.420 nan 0.000 0.269 315 P C -1.100 176.228 177.300 0.046 0.000 1.215 315 P CA -0.060 63.070 63.100 0.049 0.000 0.780 315 P CB 0.593 32.327 31.700 0.057 0.000 0.898 316 L N 3.354 124.612 121.223 0.058 0.000 2.476 316 L HA 0.555 4.895 4.340 0.001 0.000 0.269 316 L C -1.619 175.237 176.870 -0.023 0.000 0.965 316 L CA -0.305 54.571 54.840 0.059 0.000 0.845 316 L CB 1.294 43.439 42.059 0.143 0.000 1.259 316 L HN 0.141 nan 8.230 nan 0.000 0.403 317 I N 6.502 127.044 120.570 -0.047 0.000 2.512 317 I HA 0.674 4.844 4.170 0.001 0.000 0.287 317 I C -1.065 175.037 176.117 -0.025 0.000 1.069 317 I CA -0.329 60.874 61.300 -0.160 0.000 1.056 317 I CB 1.866 39.628 38.000 -0.396 0.000 1.229 317 I HN 0.529 nan 8.210 nan 0.000 0.429 318 L N 3.930 125.184 121.223 0.053 0.000 2.479 318 L HA 1.171 5.512 4.340 0.001 0.000 0.255 318 L C -0.055 176.884 176.870 0.115 0.000 1.026 318 L CA -0.342 54.555 54.840 0.096 0.000 0.842 318 L CB 1.604 43.745 42.059 0.137 0.000 1.444 318 L HN 0.814 nan 8.230 nan 0.000 0.409 319 G N -0.654 108.201 108.800 0.092 0.000 2.291 319 G HA2 0.205 4.165 3.960 0.001 0.000 0.249 319 G HA3 0.205 4.165 3.960 0.001 0.000 0.249 319 G C -1.185 173.762 174.900 0.078 0.000 1.340 319 G CA -0.375 44.783 45.100 0.096 0.000 1.017 319 G HN 0.837 nan 8.290 nan 0.000 0.470 320 S N 2.949 118.704 115.700 0.092 0.000 2.552 320 S HA 0.342 4.813 4.470 0.001 0.000 0.289 320 S C -0.792 173.858 174.600 0.083 0.000 1.304 320 S CA 0.131 58.380 58.200 0.082 0.000 1.063 320 S CB 1.632 64.891 63.200 0.098 0.000 0.848 320 S HN 0.529 nan 8.310 nan 0.000 0.499 321 P HA -0.116 nan 4.420 nan 0.000 0.217 321 P C 0.860 178.201 177.300 0.070 0.000 1.150 321 P CA 1.108 64.242 63.100 0.056 0.000 0.832 321 P CB 0.202 31.927 31.700 0.041 0.000 0.787 322 E N -0.224 120.025 120.200 0.081 0.000 2.150 322 E HA -0.144 4.207 4.350 0.001 0.000 0.193 322 E C 1.698 178.378 176.600 0.134 0.000 0.985 322 E CA 0.864 57.321 56.400 0.095 0.000 0.814 322 E CB -0.286 29.470 29.700 0.094 0.000 0.752 322 E HN 0.321 nan 8.360 nan 0.000 0.466 323 D N 0.354 120.855 120.400 0.167 0.000 2.103 323 D HA -0.103 4.537 4.640 0.001 0.000 0.199 323 D C 2.160 178.544 176.300 0.140 0.000 0.978 323 D CA 0.784 54.923 54.000 0.232 0.000 0.829 323 D CB -0.107 40.880 40.800 0.312 0.000 0.981 323 D HN 0.024 nan 8.370 nan 0.000 0.464 324 V N 1.244 121.208 119.914 0.084 0.000 2.392 324 V HA -0.274 3.846 4.120 0.001 0.000 0.249 324 V C 2.530 178.657 176.094 0.056 0.000 1.059 324 V CA 1.632 63.953 62.300 0.034 0.000 1.051 324 V CB -0.575 31.267 31.823 0.033 0.000 0.658 324 V HN 0.155 nan 8.190 nan 0.000 0.455 325 Q N -0.337 119.500 119.800 0.063 0.000 2.050 325 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 325 Q C 2.388 178.419 176.000 0.051 0.000 0.980 325 Q CA 2.117 57.950 55.803 0.051 0.000 0.840 325 Q CB -0.212 28.557 28.738 0.050 0.000 0.898 325 Q HN 0.755 nan 8.270 nan 0.000 0.424 326 E N -0.371 119.885 120.200 0.094 0.000 2.058 326 E HA -0.262 4.088 4.350 0.001 0.000 0.194 326 E C 1.778 178.429 176.600 0.085 0.000 0.997 326 E CA 1.146 57.627 56.400 0.136 0.000 0.801 326 E CB -0.187 29.668 29.700 0.258 0.000 0.746 326 E HN 0.406 nan 8.360 nan 0.000 0.450 327 Y N 1.005 121.159 120.300 -0.242 0.000 2.128 327 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 327 Y C 1.934 177.698 175.900 -0.226 0.000 1.154 327 Y CA 1.803 59.593 58.100 -0.517 0.000 1.149 327 Y CB -0.194 37.801 38.460 -0.775 0.000 0.976 327 Y HN 0.056 nan 8.280 nan 0.000 0.505 328 L N -1.126 120.026 121.223 -0.117 0.000 2.141 328 L HA -0.212 4.128 4.340 0.001 0.000 0.209 328 L C 2.281 179.063 176.870 -0.147 0.000 1.094 328 L CA 1.634 56.394 54.840 -0.135 0.000 0.763 328 L CB -0.797 41.251 42.059 -0.018 0.000 0.908 328 L HN 0.184 nan 8.230 nan 0.000 0.437 329 T N -1.147 113.349 114.554 -0.097 0.000 2.788 329 T HA -0.192 4.158 4.350 0.001 0.000 0.268 329 T C 2.000 176.636 174.700 -0.107 0.000 1.044 329 T CA 1.510 63.568 62.100 -0.072 0.000 1.139 329 T CB -0.358 68.495 68.868 -0.024 0.000 0.867 329 T HN 0.419 nan 8.240 nan 0.000 0.454 330 C N 0.841 120.043 119.300 -0.163 0.000 2.440 330 C HA 0.044 4.505 4.460 0.001 0.000 0.278 330 C C 2.829 177.669 174.990 -0.250 0.000 1.295 330 C CA -0.108 58.799 59.018 -0.185 0.000 1.738 330 C CB -1.157 26.471 27.740 -0.186 0.000 1.987 330 C HN 0.347 nan 8.230 nan 0.000 0.492 331 V N 0.585 120.273 119.914 -0.377 0.000 2.295 331 V HA -0.296 3.825 4.120 0.001 0.000 0.246 331 V C 2.532 178.532 176.094 -0.155 0.000 1.049 331 V CA 2.236 64.358 62.300 -0.296 0.000 1.024 331 V CB -0.845 30.793 31.823 -0.309 0.000 0.648 331 V HN 0.603 nan 8.190 nan 0.000 0.447 332 Q N 0.093 119.817 119.800 -0.127 0.000 2.046 332 Q HA -0.271 4.069 4.340 0.001 0.000 0.200 332 Q C 2.346 178.308 176.000 -0.063 0.000 0.975 332 Q CA 2.161 57.918 55.803 -0.076 0.000 0.836 332 Q CB -0.152 28.551 28.738 -0.059 0.000 0.896 332 Q HN 0.664 nan 8.270 nan 0.000 0.428 333 K N 0.160 120.519 120.400 -0.068 0.000 2.044 333 K HA -0.181 4.139 4.320 0.001 0.000 0.210 333 K C 1.330 177.901 176.600 -0.049 0.000 1.049 333 K CA 1.890 58.145 56.287 -0.052 0.000 0.927 333 K CB -0.122 32.347 32.500 -0.051 0.000 0.713 333 K HN 0.223 nan 8.250 nan 0.000 0.443 334 N N 0.544 119.207 118.700 -0.061 0.000 2.461 334 N HA -0.099 4.641 4.740 0.001 0.000 0.188 334 N C 1.460 176.946 175.510 -0.040 0.000 1.134 334 N CA 0.390 53.411 53.050 -0.049 0.000 0.878 334 N CB 0.273 38.725 38.487 -0.058 0.000 0.972 334 N HN 0.358 nan 8.380 nan 0.000 0.456 335 Q N 1.476 121.250 119.800 -0.043 0.000 2.112 335 Q HA -0.076 4.264 4.340 0.001 0.000 0.206 335 Q C 0.580 176.568 176.000 -0.020 0.000 0.987 335 Q CA 1.380 57.164 55.803 -0.032 0.000 0.858 335 Q CB -0.045 28.674 28.738 -0.032 0.000 0.905 335 Q HN 0.321 nan 8.270 nan 0.000 0.420 336 A N 0.000 122.809 122.820 -0.019 0.000 2.254 336 A HA 0.000 4.320 4.320 0.001 0.000 0.244 336 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 336 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486