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 1vef_1_A DATA FIRST_RESID 9 DATA SEQUENCE WRALLEAEKT LDSGVYNKHD LLIVRGQGAR VWDAEGNEYI DCVGGYGVAN DATA SEQUENCE LGHGNPEVVE AVKRQAETLM AMPQTLPTPM RGEFYRTLTA ILPPELNRVF DATA SEQUENCE PVNSGTEANE AALKFARAHT GRKKFVAAMR GFSGRTMGSL SVTWEPKYRE DATA SEQUENCE PFLPLVEPVE FIPYNDVEAL KRAVDEETAA VILEPVQGEG GVRPATPEFL DATA SEQUENCE RAAREITQEK GALLILDEIQ TGMGRTGKRF AFEHFGIVPD ILTLAKALGG DATA SEQUENCE GVPLGVAVMR EEVARSMPKG GHGTTFGGNP LAMAAGVAAI RYLERTRLWE DATA SEQUENCE RAAELGPWFM EKLRAIPSPK IREVRGMGLM VGLELKEKAA PYIARLEKEH DATA SEQUENCE RVLALQAGPT VIRFLPPLVI EKEDLERVVE AVRAVLA 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 W HA 0.000 nan 4.660 nan 0.000 0.303 9 W C 0.000 176.523 176.519 0.007 0.000 1.175 9 W CA 0.000 57.348 57.345 0.005 0.000 1.226 9 W CB 0.000 29.466 29.460 0.010 0.000 1.126 10 R N 2.106 122.134 120.500 -0.787 0.000 2.091 10 R HA 0.181 4.597 4.340 0.127 0.000 0.238 10 R C 2.328 178.458 176.300 -0.282 0.000 1.136 10 R CA 3.324 58.968 56.100 -0.760 0.000 0.959 10 R CB -1.480 28.314 30.300 -0.844 0.000 0.856 10 R HN 0.487 nan 8.270 nan 0.000 0.437 11 A N 0.810 123.516 122.820 -0.190 0.000 1.902 11 A HA 0.043 4.439 4.320 0.127 0.000 0.217 11 A C 2.486 180.049 177.584 -0.034 0.000 1.181 11 A CA 1.445 53.427 52.037 -0.092 0.000 0.623 11 A CB -0.278 18.682 19.000 -0.065 0.000 0.818 11 A HN 0.467 nan 8.150 nan 0.000 0.443 12 L N -1.095 120.131 121.223 0.004 0.000 2.109 12 L HA -0.124 4.292 4.340 0.127 0.000 0.207 12 L C 2.545 179.447 176.870 0.054 0.000 1.086 12 L CA 0.982 55.847 54.840 0.041 0.000 0.760 12 L CB -0.488 41.616 42.059 0.076 0.000 0.910 12 L HN 0.489 nan 8.230 nan 0.000 0.437 13 L N 0.117 121.386 121.223 0.078 0.000 2.017 13 L HA -0.197 4.219 4.340 0.127 0.000 0.208 13 L C 2.328 179.225 176.870 0.044 0.000 1.073 13 L CA 1.835 56.733 54.840 0.098 0.000 0.745 13 L CB -0.505 41.656 42.059 0.170 0.000 0.894 13 L HN 0.198 nan 8.230 nan 0.000 0.432 14 E N -0.325 119.875 120.200 0.000 0.000 2.150 14 E HA -0.149 4.278 4.350 0.127 0.000 0.193 14 E C 2.157 178.761 176.600 0.007 0.000 0.985 14 E CA 0.950 57.346 56.400 -0.005 0.000 0.814 14 E CB -0.292 29.385 29.700 -0.038 0.000 0.752 14 E HN 0.667 nan 8.360 nan 0.000 0.466 15 A N 1.497 124.321 122.820 0.007 0.000 1.930 15 A HA -0.247 4.149 4.320 0.127 0.000 0.217 15 A C 2.070 179.669 177.584 0.025 0.000 1.175 15 A CA 1.547 53.592 52.037 0.013 0.000 0.627 15 A CB -0.372 18.635 19.000 0.011 0.000 0.815 15 A HN 0.253 nan 8.150 nan 0.000 0.443 16 E N -0.212 120.007 120.200 0.031 0.000 2.047 16 E HA -0.205 4.221 4.350 0.127 0.000 0.191 16 E C 1.765 178.395 176.600 0.049 0.000 0.987 16 E CA 1.164 57.586 56.400 0.038 0.000 0.799 16 E CB -0.032 29.689 29.700 0.036 0.000 0.752 16 E HN 0.334 nan 8.360 nan 0.000 0.449 17 K N 0.004 120.433 120.400 0.049 0.000 2.057 17 K HA -0.090 4.306 4.320 0.127 0.000 0.207 17 K C 2.217 178.847 176.600 0.050 0.000 1.049 17 K CA 1.670 57.991 56.287 0.056 0.000 0.931 17 K CB -0.660 31.870 32.500 0.050 0.000 0.714 17 K HN 0.189 nan 8.250 nan 0.000 0.440 18 T N 1.876 116.452 114.554 0.037 0.000 2.851 18 T HA 0.052 4.478 4.350 0.127 0.000 0.262 18 T C 1.889 176.609 174.700 0.034 0.000 1.043 18 T CA 0.680 62.799 62.100 0.031 0.000 1.140 18 T CB 0.001 68.881 68.868 0.019 0.000 0.872 18 T HN 0.080 nan 8.240 nan 0.000 0.446 19 L N 0.798 122.042 121.223 0.036 0.000 2.554 19 L HA 0.212 4.628 4.340 0.127 0.000 0.226 19 L C 0.792 177.693 176.870 0.052 0.000 1.137 19 L CA -0.087 54.776 54.840 0.038 0.000 0.863 19 L CB -0.359 41.719 42.059 0.032 0.000 0.985 19 L HN 0.200 nan 8.230 nan 0.000 0.451 20 D N -0.348 120.092 120.400 0.067 0.000 2.382 20 D HA -0.050 4.666 4.640 0.127 0.000 0.240 20 D C 1.482 177.833 176.300 0.085 0.000 1.146 20 D CA 0.416 54.474 54.000 0.098 0.000 0.897 20 D CB 1.138 42.019 40.800 0.135 0.000 1.197 20 D HN 0.050 nan 8.370 nan 0.000 0.432 21 S N 2.026 117.781 115.700 0.092 0.000 2.419 21 S HA -0.026 4.520 4.470 0.127 0.000 0.235 21 S C 1.815 176.436 174.600 0.035 0.000 1.019 21 S CA 0.863 59.093 58.200 0.051 0.000 0.982 21 S CB -0.442 62.777 63.200 0.031 0.000 0.789 21 S HN 1.071 nan 8.310 nan 0.000 0.490 22 G N -0.309 108.524 108.800 0.056 0.000 2.176 22 G HA2 -0.278 3.759 3.960 0.127 0.000 0.232 22 G HA3 -0.278 3.759 3.960 0.127 0.000 0.232 22 G C 0.688 175.588 174.900 -0.000 0.000 0.986 22 G CA 0.313 45.440 45.100 0.044 0.000 0.643 22 G HN 0.913 nan 8.290 nan 0.000 0.522 23 V N 0.031 119.884 119.914 -0.102 0.000 2.809 23 V HA 0.272 4.469 4.120 0.127 0.000 0.256 23 V C 1.161 177.097 176.094 -0.264 0.000 1.080 23 V CA 1.150 63.314 62.300 -0.228 0.000 1.102 23 V CB -0.382 31.209 31.823 -0.388 0.000 0.705 23 V HN 0.407 nan 8.190 nan 0.000 0.475 24 Y N 0.596 120.930 120.300 0.056 0.000 2.310 24 Y HA 0.280 4.906 4.550 0.127 0.000 0.326 24 Y C 0.742 176.688 175.900 0.076 0.000 1.151 24 Y CA -0.174 57.967 58.100 0.067 0.000 1.195 24 Y CB 0.497 38.998 38.460 0.068 0.000 1.210 24 Y HN 0.081 nan 8.280 nan 0.000 0.483 25 N N 3.619 122.480 118.700 0.269 0.000 2.719 25 N HA 0.102 4.919 4.740 0.127 0.000 0.243 25 N C -1.155 174.512 175.510 0.262 0.000 1.104 25 N CA -0.429 52.743 53.050 0.202 0.000 0.981 25 N CB 0.105 38.694 38.487 0.170 0.000 1.290 25 N HN 0.569 nan 8.380 nan 0.000 0.513 26 K N 2.539 123.071 120.400 0.221 0.000 2.276 26 K HA 0.142 4.538 4.320 0.127 0.000 0.283 26 K C -0.136 176.615 176.600 0.252 0.000 1.044 26 K CA -0.394 56.023 56.287 0.217 0.000 0.944 26 K CB 0.999 33.584 32.500 0.142 0.000 1.012 26 K HN 0.521 nan 8.250 nan 0.000 0.472 27 H N 1.271 120.363 119.070 0.038 0.000 2.679 27 H HA 0.002 4.635 4.556 0.128 0.000 0.369 27 H C -0.213 175.139 175.328 0.039 0.000 1.178 27 H CA -0.339 55.728 56.048 0.031 0.000 1.419 27 H CB 0.876 30.643 29.762 0.009 0.000 1.458 27 H HN 0.527 nan 8.280 nan 0.000 0.605 28 D N 3.074 123.562 120.400 0.146 0.000 2.994 28 D HA 0.123 4.840 4.640 0.127 0.000 0.240 28 D C 0.183 176.572 176.300 0.149 0.000 1.195 28 D CA 0.237 54.312 54.000 0.125 0.000 0.957 28 D CB -0.220 40.632 40.800 0.087 0.000 1.105 28 D HN 0.310 nan 8.370 nan 0.000 0.477 29 L N -2.840 118.468 121.223 0.142 0.000 2.765 29 L HA 0.624 5.041 4.340 0.127 0.000 0.263 29 L C -1.947 174.969 176.870 0.078 0.000 1.068 29 L CA -1.300 53.608 54.840 0.113 0.000 0.903 29 L CB 1.886 43.966 42.059 0.034 0.000 1.512 29 L HN -0.199 nan 8.230 nan 0.000 0.404 30 L N 2.251 123.481 121.223 0.012 0.000 2.372 30 L HA 0.576 4.992 4.340 0.127 0.000 0.273 30 L C -1.007 175.799 176.870 -0.107 0.000 0.989 30 L CA -0.288 54.552 54.840 0.001 0.000 0.841 30 L CB 1.506 43.648 42.059 0.138 0.000 1.225 30 L HN 0.444 nan 8.230 nan 0.000 0.414 31 I N 6.497 126.995 120.570 -0.120 0.000 2.337 31 I HA 0.155 4.402 4.170 0.127 0.000 0.291 31 I C 1.179 177.242 176.117 -0.089 0.000 1.046 31 I CA -0.028 61.187 61.300 -0.142 0.000 1.324 31 I CB 1.359 39.237 38.000 -0.205 0.000 1.409 31 I HN 0.597 nan 8.210 nan 0.000 0.494 32 V N 3.115 122.995 119.914 -0.056 0.000 3.431 32 V HA 0.477 4.673 4.120 0.127 0.000 0.253 32 V C 0.757 176.833 176.094 -0.029 0.000 1.184 32 V CA 0.569 62.844 62.300 -0.041 0.000 1.104 32 V CB -0.189 31.605 31.823 -0.049 0.000 0.799 32 V HN 0.772 nan 8.190 nan 0.000 0.462 33 R N -0.659 119.850 120.500 0.015 0.000 2.716 33 R HA 0.835 5.252 4.340 0.127 0.000 0.271 33 R C -0.347 176.021 176.300 0.114 0.000 1.028 33 R CA -0.147 55.971 56.100 0.031 0.000 0.883 33 R CB 0.847 31.143 30.300 -0.007 0.000 1.250 33 R HN 1.400 nan 8.270 nan 0.000 0.465 34 G N -0.010 108.825 108.800 0.059 0.000 2.718 34 G HA2 0.562 4.598 3.960 0.127 0.000 0.295 34 G HA3 0.562 4.598 3.960 0.127 0.000 0.295 34 G C -1.644 173.383 174.900 0.212 0.000 1.421 34 G CA -0.362 44.753 45.100 0.025 0.000 0.902 34 G HN 0.775 nan 8.290 nan 0.000 0.501 35 Q N 0.084 120.077 119.800 0.322 0.000 2.280 35 Q HA 0.568 4.985 4.340 0.127 0.000 0.259 35 Q C 0.532 176.659 176.000 0.213 0.000 0.964 35 Q CA 0.963 56.931 55.803 0.275 0.000 0.844 35 Q CB 1.457 30.381 28.738 0.310 0.000 1.334 35 Q HN 2.186 nan 8.270 nan 0.000 0.423 36 G N 2.859 111.748 108.800 0.149 0.000 2.561 36 G HA2 -0.267 3.770 3.960 0.127 0.000 0.289 36 G HA3 -0.267 3.770 3.960 0.127 0.000 0.289 36 G C 0.375 175.326 174.900 0.085 0.000 1.169 36 G CA 0.448 45.593 45.100 0.075 0.000 0.980 36 G HN 1.495 nan 8.290 nan 0.000 0.550 37 A N 0.098 122.949 122.820 0.050 0.000 2.460 37 A HA 0.601 4.998 4.320 0.127 0.000 0.258 37 A C 0.983 178.586 177.584 0.033 0.000 1.300 37 A CA 0.543 52.606 52.037 0.043 0.000 0.913 37 A CB 0.072 19.067 19.000 -0.008 0.000 1.031 37 A HN 0.465 nan 8.150 nan 0.000 0.512 38 R N -0.115 120.383 120.500 -0.003 0.000 2.637 38 R HA 0.616 5.032 4.340 0.127 0.000 0.291 38 R C -0.668 175.439 176.300 -0.321 0.000 0.963 38 R CA -0.385 55.572 56.100 -0.237 0.000 0.901 38 R CB 1.651 31.687 30.300 -0.439 0.000 1.160 38 R HN 0.323 nan 8.270 nan 0.000 0.457 39 V N -1.887 117.760 119.914 -0.445 0.000 3.078 39 V HA 0.705 4.902 4.120 0.127 0.000 0.311 39 V C -1.084 174.813 176.094 -0.329 0.000 1.138 39 V CA -1.110 61.015 62.300 -0.292 0.000 1.007 39 V CB 3.213 34.891 31.823 -0.241 0.000 1.045 39 V HN 0.616 nan 8.190 nan 0.000 0.432 40 W N 1.330 122.618 121.300 -0.020 0.000 2.736 40 W HA 0.535 5.271 4.660 0.127 0.000 0.335 40 W C -0.807 175.688 176.519 -0.039 0.000 1.059 40 W CA -0.260 57.103 57.345 0.031 0.000 1.226 40 W CB 2.418 31.861 29.460 -0.027 0.000 1.416 40 W HN 0.980 nan 8.180 nan 0.000 0.505 41 D N -0.119 120.412 120.400 0.218 0.000 2.466 41 D HA 0.397 5.114 4.640 0.127 0.000 0.262 41 D C 0.978 177.189 176.300 -0.148 0.000 1.177 41 D CA -0.538 53.455 54.000 -0.011 0.000 1.035 41 D CB 0.404 41.210 40.800 0.010 0.000 1.105 41 D HN 0.261 nan 8.370 nan 0.000 0.551 42 A N -0.670 121.882 122.820 -0.446 0.000 2.172 42 A HA -0.124 4.273 4.320 0.127 0.000 0.216 42 A C 1.463 178.608 177.584 -0.731 0.000 1.154 42 A CA 0.905 52.504 52.037 -0.731 0.000 0.701 42 A CB -0.689 17.495 19.000 -1.361 0.000 0.789 42 A HN 0.630 nan 8.150 nan 0.000 0.465 43 E N -1.591 118.302 120.200 -0.511 0.000 2.474 43 E HA 0.279 4.705 4.350 0.127 0.000 0.195 43 E C 1.072 177.623 176.600 -0.083 0.000 1.039 43 E CA 0.256 56.505 56.400 -0.252 0.000 0.881 43 E CB 0.095 29.709 29.700 -0.144 0.000 0.970 43 E HN 0.684 nan 8.360 nan 0.000 0.486 44 G N 1.990 110.771 108.800 -0.032 0.000 2.175 44 G HA2 -0.215 3.821 3.960 0.127 0.000 0.244 44 G HA3 -0.215 3.821 3.960 0.127 0.000 0.244 44 G C 0.002 175.021 174.900 0.197 0.000 0.982 44 G CA -0.344 44.811 45.100 0.091 0.000 0.641 44 G HN 0.159 nan 8.290 nan 0.000 0.527 45 N N 1.051 119.821 118.700 0.117 0.000 2.520 45 N HA 0.347 5.163 4.740 0.127 0.000 0.273 45 N C -0.072 175.416 175.510 -0.037 0.000 1.155 45 N CA 0.195 53.245 53.050 -0.001 0.000 0.967 45 N CB 1.286 39.709 38.487 -0.106 0.000 1.092 45 N HN 0.614 nan 8.380 nan 0.000 0.457 46 E N 1.543 121.581 120.200 -0.269 0.000 2.191 46 E HA 0.282 4.709 4.350 0.127 0.000 0.278 46 E C -1.137 175.160 176.600 -0.506 0.000 0.972 46 E CA -0.475 55.599 56.400 -0.544 0.000 0.804 46 E CB 0.658 30.019 29.700 -0.565 0.000 1.110 46 E HN 0.364 nan 8.360 nan 0.000 0.394 47 Y N 2.223 122.279 120.300 -0.406 0.000 2.524 47 Y HA 0.415 5.042 4.550 0.127 0.000 0.344 47 Y C 0.075 175.849 175.900 -0.210 0.000 1.012 47 Y CA -0.913 57.053 58.100 -0.223 0.000 1.068 47 Y CB 1.233 39.603 38.460 -0.149 0.000 1.249 47 Y HN 0.402 nan 8.280 nan 0.000 0.468 48 I N 2.440 123.039 120.570 0.049 0.000 2.325 48 I HA 0.107 4.353 4.170 0.127 0.000 0.291 48 I C -0.482 175.682 176.117 0.079 0.000 1.019 48 I CA -0.280 61.033 61.300 0.022 0.000 1.302 48 I CB 0.700 38.716 38.000 0.027 0.000 1.401 48 I HN 0.544 nan 8.210 nan 0.000 0.485 49 D N 6.222 126.657 120.400 0.059 0.000 2.411 49 D HA 0.190 4.906 4.640 0.127 0.000 0.225 49 D C 0.013 176.368 176.300 0.092 0.000 1.156 49 D CA -0.279 53.771 54.000 0.083 0.000 0.874 49 D CB 0.832 41.705 40.800 0.122 0.000 1.034 49 D HN 0.484 nan 8.370 nan 0.000 0.502 50 C N 3.364 122.740 119.300 0.128 0.000 2.688 50 C HA 0.202 4.739 4.460 0.127 0.000 0.297 50 C C 1.956 177.033 174.990 0.144 0.000 1.308 50 C CA -0.335 58.787 59.018 0.174 0.000 1.726 50 C CB -0.817 27.131 27.740 0.346 0.000 1.982 50 C HN 0.557 nan 8.230 nan 0.000 0.604 51 V N 0.433 120.405 119.914 0.095 0.000 2.690 51 V HA 0.275 4.471 4.120 0.127 0.000 0.240 51 V C 1.962 178.089 176.094 0.056 0.000 1.078 51 V CA 1.619 63.968 62.300 0.083 0.000 1.102 51 V CB -0.991 30.844 31.823 0.021 0.000 0.800 51 V HN 0.458 nan 8.190 nan 0.000 0.479 52 G N 0.829 109.648 108.800 0.033 0.000 2.395 52 G HA2 -0.072 3.965 3.960 0.127 0.000 0.300 52 G HA3 -0.072 3.965 3.960 0.127 0.000 0.300 52 G C 1.063 175.933 174.900 -0.052 0.000 0.998 52 G CA 0.597 45.687 45.100 -0.017 0.000 1.046 52 G HN 1.682 nan 8.290 nan 0.000 0.513 53 G N -0.589 108.135 108.800 -0.126 0.000 2.198 53 G HA2 -0.084 3.952 3.960 0.127 0.000 0.260 53 G HA3 -0.084 3.952 3.960 0.127 0.000 0.260 53 G C 0.667 175.444 174.900 -0.206 0.000 1.025 53 G CA 0.773 45.715 45.100 -0.264 0.000 0.769 53 G HN 2.153 nan 8.290 nan 0.000 0.507 54 Y N -2.599 117.701 120.300 0.001 0.000 3.892 54 Y HA -0.103 4.522 4.550 0.126 0.000 0.231 54 Y C 1.892 177.807 175.900 0.027 0.000 1.266 54 Y CA 1.540 59.645 58.100 0.007 0.000 1.856 54 Y CB -1.870 36.591 38.460 0.001 0.000 1.578 54 Y HN 2.056 nan 8.280 nan 0.000 0.669 55 G N -2.258 106.629 108.800 0.145 0.000 2.144 55 G HA2 -0.200 3.836 3.960 0.127 0.000 0.218 55 G HA3 -0.200 3.836 3.960 0.127 0.000 0.218 55 G C 0.653 175.600 174.900 0.077 0.000 0.988 55 G CA 0.112 45.278 45.100 0.109 0.000 0.659 55 G HN 0.595 nan 8.290 nan 0.000 0.522 56 V N 0.273 120.213 119.914 0.044 0.000 2.599 56 V HA 0.334 4.531 4.120 0.127 0.000 0.245 56 V C 2.583 178.661 176.094 -0.027 0.000 1.046 56 V CA 2.134 64.447 62.300 0.021 0.000 1.065 56 V CB 0.113 31.939 31.823 0.006 0.000 0.703 56 V HN 1.021 nan 8.190 nan 0.000 0.464 57 A N 0.601 123.366 122.820 -0.092 0.000 2.324 57 A HA 0.049 4.445 4.320 0.127 0.000 0.240 57 A C 1.506 179.001 177.584 -0.149 0.000 1.347 57 A CA 0.174 52.091 52.037 -0.200 0.000 1.036 57 A CB -0.923 17.782 19.000 -0.492 0.000 0.917 57 A HN 0.550 nan 8.150 nan 0.000 0.519 58 N N 0.618 119.284 118.700 -0.056 0.000 2.091 58 N HA -0.185 4.632 4.740 0.127 0.000 0.193 58 N C 1.171 176.667 175.510 -0.023 0.000 1.021 58 N CA 1.583 54.624 53.050 -0.015 0.000 0.862 58 N CB -0.396 38.110 38.487 0.032 0.000 1.018 58 N HN 0.616 nan 8.380 nan 0.000 0.429 59 L N -0.496 120.702 121.223 -0.043 0.000 2.599 59 L HA 0.236 4.652 4.340 0.127 0.000 0.230 59 L C 0.679 177.465 176.870 -0.141 0.000 1.141 59 L CA -0.079 54.719 54.840 -0.070 0.000 0.877 59 L CB -1.083 40.901 42.059 -0.126 0.000 1.009 59 L HN 0.205 nan 8.230 nan 0.000 0.447 60 G N -0.170 108.541 108.800 -0.148 0.000 2.719 60 G HA2 -0.179 3.858 3.960 0.127 0.000 0.686 60 G HA3 -0.179 3.858 3.960 0.127 0.000 0.686 60 G C -0.447 174.357 174.900 -0.160 0.000 1.201 60 G CA -0.978 44.026 45.100 -0.160 0.000 0.768 60 G HN 0.201 nan 8.290 nan 0.000 0.629 61 H N 0.447 119.500 119.070 -0.029 0.000 2.928 61 H HA 0.359 4.993 4.556 0.130 0.000 0.338 61 H C 1.651 176.966 175.328 -0.022 0.000 1.047 61 H CA 1.770 57.806 56.048 -0.020 0.000 1.435 61 H CB 0.849 30.616 29.762 0.009 0.000 1.428 61 H HN 2.150 nan 8.280 nan 0.000 0.590 62 G N 3.584 112.438 108.800 0.090 0.000 2.273 62 G HA2 -0.317 3.719 3.960 0.127 0.000 0.280 62 G HA3 -0.317 3.719 3.960 0.127 0.000 0.280 62 G C 0.464 175.343 174.900 -0.035 0.000 1.047 62 G CA 0.339 45.454 45.100 0.026 0.000 0.869 62 G HN 0.860 nan 8.290 nan 0.000 0.502 63 N N 0.474 119.118 118.700 -0.093 0.000 2.411 63 N HA 0.081 4.897 4.740 0.127 0.000 0.265 63 N C -0.398 175.021 175.510 -0.151 0.000 1.266 63 N CA -0.461 52.471 53.050 -0.198 0.000 0.889 63 N CB 0.887 39.181 38.487 -0.323 0.000 1.069 63 N HN 0.075 nan 8.380 nan 0.000 0.476 64 P HA -0.154 nan 4.420 nan 0.000 0.216 64 P C 0.608 177.875 177.300 -0.055 0.000 1.157 64 P CA 1.585 64.645 63.100 -0.067 0.000 0.880 64 P CB 0.285 31.963 31.700 -0.037 0.000 0.791 65 E N -0.977 119.181 120.200 -0.071 0.000 2.077 65 E HA -0.115 4.311 4.350 0.127 0.000 0.193 65 E C 2.005 178.592 176.600 -0.022 0.000 0.989 65 E CA 0.952 57.344 56.400 -0.013 0.000 0.800 65 E CB -1.102 28.633 29.700 0.058 0.000 0.746 65 E HN 0.018 nan 8.360 nan 0.000 0.452 66 V N 0.130 120.006 119.914 -0.062 0.000 2.358 66 V HA -0.210 3.986 4.120 0.127 0.000 0.246 66 V C 2.196 178.271 176.094 -0.033 0.000 1.047 66 V CA 1.211 63.488 62.300 -0.039 0.000 1.035 66 V CB -0.366 31.422 31.823 -0.058 0.000 0.658 66 V HN 0.139 nan 8.190 nan 0.000 0.452 67 V N 0.190 120.079 119.914 -0.041 0.000 2.287 67 V HA -0.284 3.912 4.120 0.127 0.000 0.248 67 V C 2.576 178.657 176.094 -0.022 0.000 1.053 67 V CA 2.383 64.665 62.300 -0.031 0.000 1.027 67 V CB -0.589 31.215 31.823 -0.031 0.000 0.646 67 V HN 0.632 nan 8.190 nan 0.000 0.447 68 E N 0.748 120.937 120.200 -0.018 0.000 2.077 68 E HA -0.177 4.249 4.350 0.127 0.000 0.193 68 E C 2.111 178.708 176.600 -0.006 0.000 0.989 68 E CA 1.715 58.110 56.400 -0.009 0.000 0.800 68 E CB -0.515 29.184 29.700 -0.002 0.000 0.746 68 E HN 0.506 nan 8.360 nan 0.000 0.452 69 A N 0.057 122.875 122.820 -0.003 0.000 1.902 69 A HA -0.135 4.261 4.320 0.127 0.000 0.217 69 A C 2.516 180.094 177.584 -0.010 0.000 1.181 69 A CA 1.653 53.690 52.037 0.001 0.000 0.623 69 A CB -0.788 18.219 19.000 0.012 0.000 0.818 69 A HN 0.208 nan 8.150 nan 0.000 0.443 70 V N 0.277 120.181 119.914 -0.018 0.000 2.295 70 V HA -0.273 3.923 4.120 0.127 0.000 0.246 70 V C 2.478 178.557 176.094 -0.024 0.000 1.049 70 V CA 2.337 64.621 62.300 -0.026 0.000 1.024 70 V CB -0.648 31.156 31.823 -0.032 0.000 0.648 70 V HN 0.544 nan 8.190 nan 0.000 0.447 71 K N -0.340 120.048 120.400 -0.021 0.000 2.026 71 K HA -0.141 4.256 4.320 0.127 0.000 0.208 71 K C 2.396 178.987 176.600 -0.015 0.000 1.048 71 K CA 1.121 57.397 56.287 -0.019 0.000 0.929 71 K CB -0.258 32.232 32.500 -0.017 0.000 0.713 71 K HN 0.295 nan 8.250 nan 0.000 0.439 72 R N 0.928 121.421 120.500 -0.012 0.000 2.092 72 R HA -0.110 4.307 4.340 0.127 0.000 0.231 72 R C 2.285 178.578 176.300 -0.011 0.000 1.119 72 R CA 1.239 57.334 56.100 -0.009 0.000 0.970 72 R CB -0.377 29.921 30.300 -0.004 0.000 0.864 72 R HN 0.249 nan 8.270 nan 0.000 0.440 73 Q N 0.713 120.505 119.800 -0.014 0.000 2.172 73 Q HA 0.072 4.488 4.340 0.127 0.000 0.200 73 Q C 1.853 177.841 176.000 -0.021 0.000 0.964 73 Q CA 1.595 57.388 55.803 -0.017 0.000 0.855 73 Q CB -0.219 28.506 28.738 -0.023 0.000 0.918 73 Q HN 0.285 nan 8.270 nan 0.000 0.444 74 A N 0.518 123.324 122.820 -0.023 0.000 1.978 74 A HA -0.214 4.183 4.320 0.127 0.000 0.220 74 A C 1.732 179.305 177.584 -0.018 0.000 1.170 74 A CA 1.735 53.757 52.037 -0.024 0.000 0.636 74 A CB -0.492 18.491 19.000 -0.027 0.000 0.810 74 A HN 0.570 nan 8.150 nan 0.000 0.448 75 E N -1.109 119.083 120.200 -0.015 0.000 2.371 75 E HA -0.030 4.396 4.350 0.127 0.000 0.194 75 E C 1.571 178.165 176.600 -0.009 0.000 1.012 75 E CA 1.121 57.514 56.400 -0.011 0.000 0.860 75 E CB -0.040 29.654 29.700 -0.010 0.000 0.811 75 E HN 0.602 nan 8.360 nan 0.000 0.502 76 T N 0.557 115.105 114.554 -0.010 0.000 2.980 76 T HA 0.188 4.614 4.350 0.127 0.000 0.239 76 T C 0.081 174.776 174.700 -0.009 0.000 1.011 76 T CA 0.307 62.402 62.100 -0.009 0.000 1.171 76 T CB 0.291 69.154 68.868 -0.009 0.000 0.873 76 T HN -0.057 nan 8.240 nan 0.000 0.431 77 L N -0.223 120.993 121.223 -0.012 0.000 2.666 77 L HA 0.474 4.891 4.340 0.127 0.000 0.259 77 L C -0.560 176.301 176.870 -0.015 0.000 0.919 77 L CA -0.162 54.672 54.840 -0.010 0.000 0.927 77 L CB 1.439 43.491 42.059 -0.010 0.000 1.423 77 L HN 0.076 nan 8.230 nan 0.000 0.426 78 M N 2.539 122.134 119.600 -0.010 0.000 2.532 78 M HA 0.537 5.094 4.480 0.127 0.000 0.244 78 M C 0.399 176.702 176.300 0.006 0.000 1.390 78 M CA 0.545 55.837 55.300 -0.014 0.000 1.132 78 M CB 0.888 33.477 32.600 -0.019 0.000 1.466 78 M HN 0.606 nan 8.290 nan 0.000 0.550 79 A N 1.533 124.366 122.820 0.022 0.000 2.267 79 A HA 0.798 5.194 4.320 0.127 0.000 0.315 79 A C -0.870 176.729 177.584 0.026 0.000 1.297 79 A CA -0.261 51.804 52.037 0.047 0.000 0.865 79 A CB 0.526 19.564 19.000 0.065 0.000 1.165 79 A HN 0.316 nan 8.150 nan 0.000 0.513 80 M N 5.046 124.660 119.600 0.022 0.000 2.265 80 M HA 0.421 4.977 4.480 0.127 0.000 0.262 80 M C -2.847 173.456 176.300 0.004 0.000 1.026 80 M CA -1.744 53.559 55.300 0.006 0.000 0.987 80 M CB 2.168 34.765 32.600 -0.005 0.000 1.937 80 M HN 0.467 nan 8.290 nan 0.000 0.481 81 P HA 0.178 nan 4.420 nan 0.000 0.274 81 P C -0.298 177.000 177.300 -0.002 0.000 1.256 81 P CA -0.050 63.047 63.100 -0.004 0.000 0.795 81 P CB 0.687 32.382 31.700 -0.008 0.000 1.038 82 Q N -0.118 119.682 119.800 0.001 0.000 2.364 82 Q HA -0.072 4.344 4.340 0.127 0.000 0.209 82 Q C 1.719 177.739 176.000 0.033 0.000 0.977 82 Q CA 1.906 57.719 55.803 0.018 0.000 0.885 82 Q CB -0.803 27.952 28.738 0.027 0.000 0.941 82 Q HN 0.656 nan 8.270 nan 0.000 0.464 83 T N -2.611 111.958 114.554 0.025 0.000 3.067 83 T HA 0.105 4.531 4.350 0.127 0.000 0.261 83 T C 0.964 175.677 174.700 0.021 0.000 1.110 83 T CA 0.179 62.296 62.100 0.029 0.000 1.113 83 T CB 0.080 68.961 68.868 0.023 0.000 0.917 83 T HN 0.025 nan 8.240 nan 0.000 0.499 84 L N 2.141 123.371 121.223 0.012 0.000 2.324 84 L HA 0.463 4.880 4.340 0.127 0.000 0.274 84 L C -2.718 174.150 176.870 -0.002 0.000 1.012 84 L CA -2.472 52.372 54.840 0.006 0.000 0.859 84 L CB 1.367 43.428 42.059 0.003 0.000 1.224 84 L HN -0.141 nan 8.230 nan 0.000 0.429 85 P HA 0.010 nan 4.420 nan 0.000 0.265 85 P C -0.340 176.944 177.300 -0.027 0.000 1.187 85 P CA 0.327 63.417 63.100 -0.017 0.000 0.766 85 P CB 0.699 32.397 31.700 -0.005 0.000 0.820 86 T N 2.641 117.165 114.554 -0.049 0.000 2.971 86 T HA 0.354 4.780 4.350 0.127 0.000 0.304 86 T C -1.828 172.837 174.700 -0.058 0.000 1.038 86 T CA -2.030 60.044 62.100 -0.044 0.000 1.007 86 T CB 1.048 69.891 68.868 -0.043 0.000 1.055 86 T HN 0.167 nan 8.240 nan 0.000 0.451 87 P HA -0.179 nan 4.420 nan 0.000 0.216 87 P C 1.669 178.948 177.300 -0.034 0.000 1.154 87 P CA 1.400 64.481 63.100 -0.031 0.000 0.865 87 P CB 0.076 31.768 31.700 -0.014 0.000 0.789 88 M N -1.071 118.510 119.600 -0.032 0.000 2.279 88 M HA -0.099 4.457 4.480 0.127 0.000 0.264 88 M C 2.464 178.747 176.300 -0.029 0.000 1.062 88 M CA 1.243 56.534 55.300 -0.015 0.000 1.099 88 M CB -1.148 31.440 32.600 -0.019 0.000 1.394 88 M HN 0.007 nan 8.290 nan 0.000 0.426 89 R N 0.028 120.458 120.500 -0.117 0.000 2.062 89 R HA -0.079 4.337 4.340 0.127 0.000 0.229 89 R C 2.247 178.294 176.300 -0.421 0.000 1.128 89 R CA 1.605 57.544 56.100 -0.269 0.000 0.960 89 R CB -0.446 29.650 30.300 -0.339 0.000 0.855 89 R HN 0.394 nan 8.270 nan 0.000 0.432 90 G N 0.377 109.012 108.800 -0.276 0.000 2.422 90 G HA2 -0.313 3.724 3.960 0.127 0.000 0.218 90 G HA3 -0.313 3.724 3.960 0.127 0.000 0.218 90 G C 1.290 176.174 174.900 -0.028 0.000 1.146 90 G CA 0.924 45.923 45.100 -0.169 0.000 0.769 90 G HN 0.380 nan 8.290 nan 0.000 0.547 91 E N 0.073 120.276 120.200 0.004 0.000 2.077 91 E HA -0.119 4.307 4.350 0.127 0.000 0.193 91 E C 1.985 178.656 176.600 0.118 0.000 0.989 91 E CA 0.752 57.188 56.400 0.060 0.000 0.800 91 E CB -0.531 29.207 29.700 0.062 0.000 0.746 91 E HN 0.328 nan 8.360 nan 0.000 0.452 92 F N -0.098 119.855 119.950 0.004 0.000 2.134 92 F HA -0.223 4.402 4.527 0.165 0.000 0.299 92 F C 1.732 177.655 175.800 0.205 0.000 1.097 92 F CA 1.459 59.508 58.000 0.081 0.000 1.264 92 F CB -0.500 38.537 39.000 0.062 0.000 1.001 92 F HN 0.085 nan 8.300 nan 0.000 0.479 93 Y N 1.567 121.860 120.300 -0.012 0.000 2.097 93 Y HA -0.240 4.385 4.550 0.126 0.000 0.282 93 Y C 2.754 178.572 175.900 -0.137 0.000 1.152 93 Y CA 1.894 59.932 58.100 -0.104 0.000 1.136 93 Y CB -1.466 37.001 38.460 0.013 0.000 0.975 93 Y HN 0.222 nan 8.280 nan 0.000 0.498 94 R N -1.118 119.448 120.500 0.109 0.000 2.115 94 R HA -0.067 4.350 4.340 0.127 0.000 0.226 94 R C 1.867 178.163 176.300 -0.007 0.000 1.100 94 R CA 1.710 57.835 56.100 0.041 0.000 0.980 94 R CB -1.114 29.216 30.300 0.051 0.000 0.875 94 R HN 0.069 nan 8.270 nan 0.000 0.445 95 T N 1.796 116.335 114.554 -0.025 0.000 2.777 95 T HA -0.072 4.354 4.350 0.127 0.000 0.266 95 T C 1.677 176.328 174.700 -0.082 0.000 1.040 95 T CA 1.260 63.343 62.100 -0.029 0.000 1.141 95 T CB -0.143 68.731 68.868 0.010 0.000 0.868 95 T HN 0.143 nan 8.240 nan 0.000 0.444 96 L N 1.744 122.824 121.223 -0.239 0.000 2.044 96 L HA -0.025 4.392 4.340 0.127 0.000 0.205 96 L C 2.693 179.493 176.870 -0.117 0.000 1.075 96 L CA 2.199 56.893 54.840 -0.243 0.000 0.747 96 L CB -1.348 40.370 42.059 -0.568 0.000 0.903 96 L HN 0.381 nan 8.230 nan 0.000 0.435 97 T N -2.797 111.683 114.554 -0.124 0.000 2.881 97 T HA -0.074 4.352 4.350 0.127 0.000 0.270 97 T C 1.875 176.554 174.700 -0.035 0.000 1.068 97 T CA 0.883 62.933 62.100 -0.083 0.000 1.131 97 T CB -0.862 67.957 68.868 -0.082 0.000 0.871 97 T HN 0.362 nan 8.240 nan 0.000 0.479 98 A N 2.185 124.995 122.820 -0.017 0.000 2.019 98 A HA 0.196 4.593 4.320 0.127 0.000 0.219 98 A C 2.235 179.838 177.584 0.031 0.000 1.164 98 A CA 1.221 53.264 52.037 0.009 0.000 0.644 98 A CB -0.834 18.175 19.000 0.016 0.000 0.805 98 A HN 0.886 nan 8.150 nan 0.000 0.449 99 I N -3.474 117.128 120.570 0.053 0.000 3.861 99 I HA 0.432 4.678 4.170 0.127 0.000 0.329 99 I C -0.230 175.973 176.117 0.143 0.000 1.321 99 I CA -0.208 61.151 61.300 0.099 0.000 1.126 99 I CB -0.057 38.028 38.000 0.141 0.000 1.018 99 I HN -0.005 nan 8.210 nan 0.000 0.407 100 L N 0.688 121.957 121.223 0.076 0.000 2.301 100 L HA 0.665 5.081 4.340 0.127 0.000 0.264 100 L C -2.300 174.589 176.870 0.032 0.000 1.016 100 L CA -2.103 52.776 54.840 0.064 0.000 0.821 100 L CB 1.585 43.610 42.059 -0.057 0.000 1.346 100 L HN -0.144 nan 8.230 nan 0.000 0.429 101 P HA 0.051 nan 4.420 nan 0.000 0.268 101 P C -2.015 175.252 177.300 -0.055 0.000 1.208 101 P CA -0.898 62.191 63.100 -0.017 0.000 0.777 101 P CB 0.073 31.729 31.700 -0.073 0.000 0.875 102 P HA -0.188 nan 4.420 nan 0.000 0.221 102 P C 0.794 178.053 177.300 -0.069 0.000 1.145 102 P CA 1.506 64.578 63.100 -0.047 0.000 0.795 102 P CB 0.238 31.919 31.700 -0.031 0.000 0.775 103 E N 0.118 120.265 120.200 -0.089 0.000 2.106 103 E HA -0.032 4.394 4.350 0.127 0.000 0.192 103 E C 0.947 177.467 176.600 -0.134 0.000 0.984 103 E CA 0.577 56.912 56.400 -0.107 0.000 0.806 103 E CB -0.643 28.983 29.700 -0.125 0.000 0.750 103 E HN 0.314 nan 8.360 nan 0.000 0.458 104 L N 2.643 123.771 121.223 -0.158 0.000 2.375 104 L HA 0.183 4.600 4.340 0.127 0.000 0.276 104 L C 0.090 176.870 176.870 -0.150 0.000 1.162 104 L CA -0.370 54.362 54.840 -0.181 0.000 0.991 104 L CB -0.172 41.748 42.059 -0.232 0.000 1.315 104 L HN 0.168 nan 8.230 nan 0.000 0.431 105 N N 0.834 119.452 118.700 -0.137 0.000 2.299 105 N HA 0.105 4.921 4.740 0.127 0.000 0.246 105 N C -0.112 175.316 175.510 -0.136 0.000 1.254 105 N CA -0.463 52.517 53.050 -0.118 0.000 0.879 105 N CB 0.616 39.055 38.487 -0.081 0.000 1.214 105 N HN 0.179 nan 8.380 nan 0.000 0.510 106 R N 0.404 120.799 120.500 -0.174 0.000 2.532 106 R HA 0.507 4.923 4.340 0.127 0.000 0.297 106 R C -1.276 174.867 176.300 -0.261 0.000 0.984 106 R CA -0.661 55.320 56.100 -0.199 0.000 0.884 106 R CB 2.306 32.517 30.300 -0.149 0.000 1.182 106 R HN -0.051 nan 8.270 nan 0.000 0.442 107 V N 3.643 123.328 119.914 -0.382 0.000 2.495 107 V HA 0.476 4.672 4.120 0.127 0.000 0.298 107 V C -0.727 175.237 176.094 -0.218 0.000 1.031 107 V CA -0.826 61.249 62.300 -0.376 0.000 0.871 107 V CB 1.845 33.294 31.823 -0.623 0.000 0.988 107 V HN 0.611 nan 8.190 nan 0.000 0.432 108 F N 7.962 127.809 119.950 -0.171 0.000 2.434 108 F HA 0.601 5.201 4.527 0.122 0.000 0.367 108 F C -2.352 173.498 175.800 0.082 0.000 1.093 108 F CA -2.620 55.368 58.000 -0.020 0.000 1.085 108 F CB 1.697 40.673 39.000 -0.039 0.000 1.322 108 F HN 0.327 nan 8.300 nan 0.000 0.452 109 P HA 0.285 nan 4.420 nan 0.000 0.275 109 P C -0.880 176.284 177.300 -0.226 0.000 1.227 109 P CA 0.096 63.152 63.100 -0.073 0.000 0.781 109 P CB 2.117 33.858 31.700 0.068 0.000 0.906 110 V N 0.233 120.126 119.914 -0.035 0.000 3.087 110 V HA 0.543 4.740 4.120 0.127 0.000 0.311 110 V C 0.546 176.665 176.094 0.042 0.000 1.333 110 V CA -0.700 61.613 62.300 0.022 0.000 1.054 110 V CB 1.689 33.608 31.823 0.159 0.000 1.123 110 V HN 0.391 nan 8.190 nan 0.000 0.473 111 N N 0.681 119.430 118.700 0.082 0.000 2.184 111 N HA 0.276 5.093 4.740 0.127 0.000 0.206 111 N C 0.146 175.698 175.510 0.071 0.000 1.151 111 N CA 0.834 53.925 53.050 0.067 0.000 0.878 111 N CB 0.975 39.527 38.487 0.108 0.000 1.014 111 N HN 0.975 nan 8.380 nan 0.000 0.512 112 S N -2.538 113.217 115.700 0.093 0.000 2.615 112 S HA 0.455 5.002 4.470 0.127 0.000 0.268 112 S C 0.841 175.508 174.600 0.113 0.000 1.146 112 S CA -0.389 57.870 58.200 0.099 0.000 0.818 112 S CB 0.931 64.190 63.200 0.099 0.000 1.111 112 S HN -0.048 nan 8.310 nan 0.000 0.465 113 G N 0.536 109.408 108.800 0.119 0.000 2.402 113 G HA2 -0.075 3.961 3.960 0.127 0.000 0.216 113 G HA3 -0.075 3.961 3.960 0.127 0.000 0.216 113 G C 1.264 176.218 174.900 0.090 0.000 1.162 113 G CA 1.497 46.669 45.100 0.120 0.000 0.777 113 G HN 0.914 nan 8.290 nan 0.000 0.539 114 T N 0.200 114.800 114.554 0.076 0.000 2.788 114 T HA -0.085 4.342 4.350 0.127 0.000 0.268 114 T C 2.203 176.938 174.700 0.058 0.000 1.044 114 T CA 1.845 63.963 62.100 0.030 0.000 1.139 114 T CB -0.235 68.639 68.868 0.010 0.000 0.867 114 T HN 0.480 nan 8.240 nan 0.000 0.454 115 E N 0.258 120.520 120.200 0.103 0.000 2.106 115 E HA -0.031 4.395 4.350 0.127 0.000 0.192 115 E C 2.506 179.222 176.600 0.193 0.000 0.984 115 E CA 0.878 57.372 56.400 0.157 0.000 0.806 115 E CB -0.199 29.607 29.700 0.177 0.000 0.750 115 E HN 0.584 nan 8.360 nan 0.000 0.458 116 A N 1.833 124.749 122.820 0.160 0.000 1.902 116 A HA -0.200 4.197 4.320 0.127 0.000 0.217 116 A C 1.891 179.531 177.584 0.094 0.000 1.181 116 A CA 1.394 53.526 52.037 0.160 0.000 0.623 116 A CB -0.375 18.703 19.000 0.130 0.000 0.818 116 A HN 0.134 nan 8.150 nan 0.000 0.443 117 N N -0.115 118.612 118.700 0.045 0.000 2.270 117 N HA -0.095 4.721 4.740 0.127 0.000 0.181 117 N C 1.603 177.082 175.510 -0.052 0.000 1.016 117 N CA 1.099 54.135 53.050 -0.024 0.000 0.870 117 N CB -0.306 38.147 38.487 -0.057 0.000 0.979 117 N HN 0.495 nan 8.380 nan 0.000 0.431 118 E N 1.106 121.302 120.200 -0.007 0.000 2.077 118 E HA -0.100 4.326 4.350 0.127 0.000 0.193 118 E C 1.870 178.437 176.600 -0.054 0.000 0.989 118 E CA 0.866 57.254 56.400 -0.022 0.000 0.800 118 E CB -0.182 29.550 29.700 0.053 0.000 0.746 118 E HN 0.311 nan 8.360 nan 0.000 0.452 119 A N 1.636 124.479 122.820 0.038 0.000 1.877 119 A HA -0.102 4.295 4.320 0.127 0.000 0.216 119 A C 2.458 180.068 177.584 0.043 0.000 1.186 119 A CA 2.070 54.100 52.037 -0.011 0.000 0.620 119 A CB -0.623 18.504 19.000 0.211 0.000 0.822 119 A HN 0.277 nan 8.150 nan 0.000 0.443 120 A N -0.197 122.622 122.820 -0.001 0.000 1.908 120 A HA -0.088 4.309 4.320 0.127 0.000 0.218 120 A C 2.185 179.745 177.584 -0.040 0.000 1.181 120 A CA 1.602 53.619 52.037 -0.033 0.000 0.627 120 A CB -0.658 18.298 19.000 -0.073 0.000 0.818 120 A HN 0.485 nan 8.150 nan 0.000 0.445 121 L N -0.932 120.207 121.223 -0.140 0.000 2.046 121 L HA -0.205 4.212 4.340 0.127 0.000 0.208 121 L C 2.618 179.505 176.870 0.028 0.000 1.077 121 L CA 1.764 56.467 54.840 -0.228 0.000 0.747 121 L CB -0.444 41.331 42.059 -0.473 0.000 0.896 121 L HN 0.366 nan 8.230 nan 0.000 0.432 122 K N -0.494 119.871 120.400 -0.059 0.000 2.025 122 K HA -0.117 4.279 4.320 0.127 0.000 0.207 122 K C 2.066 178.592 176.600 -0.124 0.000 1.049 122 K CA 1.301 57.510 56.287 -0.131 0.000 0.933 122 K CB -0.219 32.047 32.500 -0.389 0.000 0.714 122 K HN 0.047 nan 8.250 nan 0.000 0.438 123 F N 1.232 121.073 119.950 -0.182 0.000 2.216 123 F HA -0.193 4.418 4.527 0.139 0.000 0.300 123 F C 2.441 178.227 175.800 -0.023 0.000 1.085 123 F CA 1.231 59.157 58.000 -0.123 0.000 1.326 123 F CB -0.383 38.523 39.000 -0.158 0.000 1.027 123 F HN 0.054 nan 8.300 nan 0.000 0.497 124 A N 0.042 122.971 122.820 0.182 0.000 1.877 124 A HA -0.176 4.221 4.320 0.127 0.000 0.216 124 A C 2.321 180.009 177.584 0.172 0.000 1.186 124 A CA 1.487 53.636 52.037 0.186 0.000 0.620 124 A CB -0.587 18.542 19.000 0.214 0.000 0.822 124 A HN 0.278 nan 8.150 nan 0.000 0.443 125 R N -0.688 119.901 120.500 0.148 0.000 2.081 125 R HA -0.070 4.346 4.340 0.127 0.000 0.235 125 R C 2.508 178.812 176.300 0.008 0.000 1.131 125 R CA 1.186 57.318 56.100 0.052 0.000 0.960 125 R CB -0.438 29.883 30.300 0.034 0.000 0.856 125 R HN 0.517 nan 8.270 nan 0.000 0.436 126 A N 0.527 123.341 122.820 -0.010 0.000 1.902 126 A HA -0.216 4.180 4.320 0.127 0.000 0.217 126 A C 2.029 179.626 177.584 0.021 0.000 1.181 126 A CA 1.412 53.425 52.037 -0.039 0.000 0.623 126 A CB -0.812 18.112 19.000 -0.127 0.000 0.818 126 A HN 0.415 nan 8.150 nan 0.000 0.443 127 H N 0.081 119.144 119.070 -0.012 0.000 2.326 127 H HA -0.118 4.517 4.556 0.132 0.000 0.301 127 H C 2.249 177.574 175.328 -0.005 0.000 1.081 127 H CA 2.242 58.294 56.048 0.008 0.000 1.334 127 H CB 0.098 29.884 29.762 0.040 0.000 1.385 127 H HN 0.594 nan 8.280 nan 0.000 0.504 128 T N -3.306 111.231 114.554 -0.028 0.000 3.035 128 T HA 0.178 4.604 4.350 0.127 0.000 0.259 128 T C 1.674 176.319 174.700 -0.093 0.000 1.078 128 T CA 0.969 63.014 62.100 -0.092 0.000 1.132 128 T CB -0.003 68.867 68.868 0.003 0.000 0.900 128 T HN 0.532 nan 8.240 nan 0.000 0.480 129 G N 1.748 110.506 108.800 -0.070 0.000 2.162 129 G HA2 -0.257 3.779 3.960 0.127 0.000 0.260 129 G HA3 -0.257 3.779 3.960 0.127 0.000 0.260 129 G C 0.169 175.023 174.900 -0.076 0.000 0.976 129 G CA 0.210 45.267 45.100 -0.073 0.000 0.655 129 G HN 0.725 nan 8.290 nan 0.000 0.533 130 R N -0.959 119.493 120.500 -0.081 0.000 2.691 130 R HA 0.729 5.145 4.340 0.127 0.000 0.259 130 R C 0.788 176.984 176.300 -0.174 0.000 1.048 130 R CA -0.838 55.197 56.100 -0.109 0.000 1.086 130 R CB 0.706 30.950 30.300 -0.094 0.000 1.166 130 R HN -0.012 nan 8.270 nan 0.000 0.526 131 K N 0.671 120.931 120.400 -0.235 0.000 2.403 131 K HA 0.082 4.478 4.320 0.127 0.000 0.199 131 K C 0.275 176.492 176.600 -0.639 0.000 1.199 131 K CA 0.216 56.280 56.287 -0.371 0.000 0.924 131 K CB 0.122 32.477 32.500 -0.242 0.000 1.137 131 K HN 0.339 nan 8.250 nan 0.000 0.510 132 K N 1.065 121.213 120.400 -0.421 0.000 2.448 132 K HA 0.092 4.488 4.320 0.127 0.000 0.278 132 K C -1.033 175.325 176.600 -0.403 0.000 1.009 132 K CA 0.224 56.287 56.287 -0.372 0.000 0.995 132 K CB 0.213 32.612 32.500 -0.168 0.000 0.917 132 K HN -0.191 nan 8.250 nan 0.000 0.481 133 F N 2.982 122.892 119.950 -0.066 0.000 2.508 133 F HA 0.390 4.994 4.527 0.129 0.000 0.325 133 F C -0.324 175.402 175.800 -0.124 0.000 1.090 133 F CA -1.349 56.600 58.000 -0.086 0.000 0.945 133 F CB 2.084 41.027 39.000 -0.095 0.000 1.156 133 F HN 0.077 nan 8.300 nan 0.000 0.463 134 V N 2.626 122.598 119.914 0.095 0.000 2.448 134 V HA 0.845 5.042 4.120 0.127 0.000 0.295 134 V C -0.331 175.741 176.094 -0.037 0.000 1.025 134 V CA -0.455 61.840 62.300 -0.010 0.000 0.859 134 V CB 1.372 33.204 31.823 0.014 0.000 0.988 134 V HN 0.913 nan 8.190 nan 0.000 0.431 135 A N 3.779 126.522 122.820 -0.128 0.000 2.530 135 A HA 1.020 5.417 4.320 0.127 0.000 0.288 135 A C -0.444 177.245 177.584 0.175 0.000 1.172 135 A CA -0.348 51.672 52.037 -0.027 0.000 0.733 135 A CB 1.759 20.670 19.000 -0.149 0.000 1.320 135 A HN 1.271 nan 8.150 nan 0.000 0.419 136 A N 0.493 123.503 122.820 0.317 0.000 2.312 136 A HA 0.668 5.065 4.320 0.127 0.000 0.326 136 A C 0.179 177.926 177.584 0.272 0.000 1.172 136 A CA -0.516 51.718 52.037 0.329 0.000 0.821 136 A CB 0.142 19.394 19.000 0.420 0.000 1.166 136 A HN 0.820 nan 8.150 nan 0.000 0.493 137 M N 1.672 121.221 119.600 -0.084 0.000 2.249 137 M HA 0.152 4.709 4.480 0.127 0.000 0.340 137 M C 0.835 176.839 176.300 -0.493 0.000 1.166 137 M CA 0.732 55.546 55.300 -0.810 0.000 1.115 137 M CB 0.164 32.006 32.600 -1.264 0.000 1.606 137 M HN 0.889 nan 8.290 nan 0.000 0.448 138 R N -0.750 119.466 120.500 -0.473 0.000 3.922 138 R HA -0.129 4.287 4.340 0.127 0.000 0.447 138 R C 0.313 176.657 176.300 0.073 0.000 1.035 138 R CA 0.521 56.590 56.100 -0.052 0.000 1.289 138 R CB -2.526 27.677 30.300 -0.160 0.000 1.906 138 R HN 0.989 nan 8.270 nan 0.000 0.540 139 G N 0.801 109.697 108.800 0.160 0.000 2.467 139 G HA2 0.405 4.442 3.960 0.127 0.000 0.257 139 G HA3 0.405 4.442 3.960 0.127 0.000 0.257 139 G C -0.893 174.212 174.900 0.342 0.000 1.227 139 G CA -0.230 44.996 45.100 0.210 0.000 0.835 139 G HN 0.109 nan 8.290 nan 0.000 0.556 140 F N 1.331 121.368 119.950 0.144 0.000 2.507 140 F HA 0.509 5.112 4.527 0.125 0.000 0.328 140 F C 0.699 176.579 175.800 0.133 0.000 1.136 140 F CA -0.766 57.333 58.000 0.166 0.000 0.930 140 F CB 2.402 41.492 39.000 0.150 0.000 1.166 140 F HN 0.345 nan 8.300 nan 0.000 0.436 141 S N 2.736 118.125 115.700 -0.518 0.000 2.604 141 S HA 0.618 5.164 4.470 0.127 0.000 0.235 141 S C 0.242 174.547 174.600 -0.492 0.000 1.043 141 S CA 0.127 58.122 58.200 -0.342 0.000 0.997 141 S CB 0.679 63.779 63.200 -0.167 0.000 0.956 141 S HN 1.176 nan 8.310 nan 0.000 0.535 142 G N 0.858 109.067 108.800 -0.985 0.000 2.347 142 G HA2 0.152 4.188 3.960 0.127 0.000 0.321 142 G HA3 0.152 4.188 3.960 0.127 0.000 0.321 142 G C -0.715 173.958 174.900 -0.378 0.000 1.412 142 G CA -0.861 43.911 45.100 -0.546 0.000 0.990 142 G HN -0.067 nan 8.290 nan 0.000 0.637 143 R N -0.493 119.922 120.500 -0.143 0.000 2.265 143 R HA 0.146 4.563 4.340 0.127 0.000 0.194 143 R C 1.569 177.796 176.300 -0.121 0.000 0.931 143 R CA 1.045 57.079 56.100 -0.110 0.000 1.032 143 R CB -0.159 30.101 30.300 -0.068 0.000 0.980 143 R HN 0.852 nan 8.270 nan 0.000 0.497 144 T N -1.237 113.268 114.554 -0.082 0.000 2.860 144 T HA 0.151 4.577 4.350 0.127 0.000 0.299 144 T C 1.650 176.310 174.700 -0.066 0.000 1.045 144 T CA -0.354 61.706 62.100 -0.065 0.000 1.071 144 T CB 1.013 69.870 68.868 -0.018 0.000 0.985 144 T HN -0.090 nan 8.240 nan 0.000 0.537 145 M N 1.349 120.918 119.600 -0.051 0.000 2.195 145 M HA -0.040 4.517 4.480 0.127 0.000 0.260 145 M C 2.566 178.868 176.300 0.004 0.000 1.066 145 M CA 1.929 57.217 55.300 -0.021 0.000 1.089 145 M CB -0.943 31.656 32.600 -0.002 0.000 1.377 145 M HN 0.961 nan 8.290 nan 0.000 0.411 146 G N -0.491 108.307 108.800 -0.004 0.000 2.404 146 G HA2 -0.140 3.897 3.960 0.127 0.000 0.214 146 G HA3 -0.140 3.897 3.960 0.127 0.000 0.214 146 G C 1.582 176.452 174.900 -0.049 0.000 1.189 146 G CA 0.826 45.922 45.100 -0.007 0.000 0.789 146 G HN 0.422 nan 8.290 nan 0.000 0.533 147 S N 0.381 116.036 115.700 -0.074 0.000 2.399 147 S HA -0.090 4.457 4.470 0.127 0.000 0.231 147 S C 2.131 176.674 174.600 -0.096 0.000 1.022 147 S CA 0.934 59.065 58.200 -0.116 0.000 0.983 147 S CB -0.231 62.886 63.200 -0.139 0.000 0.803 147 S HN 0.211 nan 8.310 nan 0.000 0.480 148 L N 1.874 123.063 121.223 -0.057 0.000 2.141 148 L HA 0.008 4.425 4.340 0.127 0.000 0.209 148 L C 2.087 179.015 176.870 0.097 0.000 1.094 148 L CA 1.430 56.272 54.840 0.004 0.000 0.763 148 L CB -0.886 41.176 42.059 0.006 0.000 0.908 148 L HN 0.130 nan 8.230 nan 0.000 0.437 149 S N -0.884 114.869 115.700 0.088 0.000 2.399 149 S HA -0.115 4.432 4.470 0.127 0.000 0.231 149 S C 1.585 176.306 174.600 0.203 0.000 1.022 149 S CA 1.396 59.685 58.200 0.148 0.000 0.983 149 S CB -0.402 62.873 63.200 0.126 0.000 0.803 149 S HN 0.494 nan 8.310 nan 0.000 0.480 150 V N -1.189 118.796 119.914 0.118 0.000 3.542 150 V HA 0.295 4.492 4.120 0.127 0.000 0.296 150 V C 0.271 176.577 176.094 0.354 0.000 1.364 150 V CA -0.239 62.117 62.300 0.094 0.000 1.118 150 V CB -0.501 31.266 31.823 -0.094 0.000 0.972 150 V HN 0.104 nan 8.190 nan 0.000 0.430 151 T N 1.126 115.894 114.554 0.358 0.000 2.799 151 T HA 0.195 4.621 4.350 0.127 0.000 0.286 151 T C 0.271 175.205 174.700 0.391 0.000 0.973 151 T CA -0.250 62.047 62.100 0.329 0.000 1.035 151 T CB 1.476 70.412 68.868 0.113 0.000 0.932 151 T HN 0.610 nan 8.240 nan 0.000 0.469 152 W N 2.735 124.092 121.300 0.095 0.000 2.444 152 W HA 0.013 4.749 4.660 0.127 0.000 0.308 152 W C 0.825 177.218 176.519 -0.210 0.000 1.183 152 W CA 0.482 57.653 57.345 -0.291 0.000 1.340 152 W CB -0.023 29.259 29.460 -0.297 0.000 1.138 152 W HN 0.606 nan 8.180 nan 0.000 0.510 153 E N 2.587 122.680 120.200 -0.178 0.000 3.102 153 E HA -0.163 4.263 4.350 0.127 0.000 0.235 153 E C -1.397 174.920 176.600 -0.472 0.000 0.995 153 E CA -0.261 55.881 56.400 -0.429 0.000 0.950 153 E CB 0.562 29.822 29.700 -0.733 0.000 0.905 153 E HN 0.050 nan 8.360 nan 0.000 0.553 154 P HA -0.226 nan 4.420 nan 0.000 0.216 154 P C 0.410 177.591 177.300 -0.198 0.000 1.150 154 P CA 1.516 64.380 63.100 -0.393 0.000 0.837 154 P CB 0.186 31.650 31.700 -0.392 0.000 0.786 155 K N -0.931 119.355 120.400 -0.189 0.000 2.280 155 K HA -0.126 4.270 4.320 0.127 0.000 0.202 155 K C 2.317 179.029 176.600 0.188 0.000 1.047 155 K CA 1.206 57.467 56.287 -0.045 0.000 0.942 155 K CB -0.439 32.029 32.500 -0.053 0.000 0.739 155 K HN 0.380 nan 8.250 nan 0.000 0.457 156 Y N 0.508 120.839 120.300 0.052 0.000 2.490 156 Y HA -0.009 4.617 4.550 0.126 0.000 0.285 156 Y C 2.230 178.290 175.900 0.266 0.000 1.117 156 Y CA -0.072 58.132 58.100 0.174 0.000 1.262 156 Y CB 0.278 38.842 38.460 0.172 0.000 1.043 156 Y HN 0.107 nan 8.280 nan 0.000 0.553 157 R N 0.038 120.701 120.500 0.271 0.000 2.191 157 R HA 0.070 4.487 4.340 0.127 0.000 0.196 157 R C 1.380 177.733 176.300 0.089 0.000 0.991 157 R CA 0.286 56.526 56.100 0.232 0.000 1.075 157 R CB -0.455 29.900 30.300 0.091 0.000 1.040 157 R HN 0.233 nan 8.270 nan 0.000 0.526 158 E N 1.941 122.112 120.200 -0.049 0.000 2.108 158 E HA -0.175 4.251 4.350 0.127 0.000 0.203 158 E C -0.789 175.659 176.600 -0.254 0.000 1.022 158 E CA 1.865 58.185 56.400 -0.134 0.000 0.823 158 E CB -0.831 28.788 29.700 -0.135 0.000 0.744 158 E HN 0.353 nan 8.360 nan 0.000 0.456 159 P HA -0.077 nan 4.420 nan 0.000 0.233 159 P C 0.144 176.939 177.300 -0.842 0.000 1.167 159 P CA 0.961 63.583 63.100 -0.796 0.000 0.770 159 P CB 0.134 31.135 31.700 -1.165 0.000 0.837 160 F N -2.112 117.844 119.950 0.010 0.000 2.688 160 F HA 0.253 4.857 4.527 0.128 0.000 0.310 160 F C 0.932 176.741 175.800 0.015 0.000 1.098 160 F CA -0.777 57.232 58.000 0.014 0.000 1.228 160 F CB -0.735 38.277 39.000 0.020 0.000 1.042 160 F HN -0.270 nan 8.300 nan 0.000 0.557 161 L N 3.155 124.434 121.223 0.093 0.000 2.483 161 L HA 0.167 4.583 4.340 0.127 0.000 0.275 161 L C -1.493 175.413 176.870 0.061 0.000 1.220 161 L CA -1.620 53.264 54.840 0.074 0.000 0.833 161 L CB -0.144 41.931 42.059 0.028 0.000 1.102 161 L HN -0.042 nan 8.230 nan 0.000 0.490 162 P HA 0.387 nan 4.420 nan 0.000 0.281 162 P C -0.696 176.652 177.300 0.081 0.000 1.249 162 P CA -0.532 62.605 63.100 0.062 0.000 0.810 162 P CB 1.562 33.289 31.700 0.046 0.000 1.008 163 L N 0.397 121.673 121.223 0.089 0.000 2.902 163 L HA 0.447 4.863 4.340 0.127 0.000 0.229 163 L C 0.315 177.236 176.870 0.085 0.000 1.324 163 L CA -1.452 53.446 54.840 0.096 0.000 1.230 163 L CB 0.199 42.329 42.059 0.118 0.000 2.134 163 L HN 0.056 nan 8.230 nan 0.000 0.567 164 V N 0.406 120.377 119.914 0.095 0.000 2.530 164 V HA 0.152 4.348 4.120 0.127 0.000 0.282 164 V C -0.176 175.979 176.094 0.100 0.000 1.048 164 V CA -0.292 62.065 62.300 0.096 0.000 0.997 164 V CB 0.823 32.722 31.823 0.126 0.000 0.987 164 V HN 0.588 nan 8.190 nan 0.000 0.477 165 E N 6.026 126.260 120.200 0.057 0.000 2.281 165 E HA 0.588 5.014 4.350 0.127 0.000 0.262 165 E C -2.572 174.004 176.600 -0.041 0.000 0.933 165 E CA -1.845 54.572 56.400 0.028 0.000 0.809 165 E CB 1.919 31.632 29.700 0.022 0.000 1.242 165 E HN 0.527 nan 8.360 nan 0.000 0.418 166 P HA 0.339 nan 4.420 nan 0.000 0.299 166 P C -1.118 176.160 177.300 -0.037 0.000 1.323 166 P CA -0.578 62.495 63.100 -0.043 0.000 0.896 166 P CB 1.417 33.083 31.700 -0.058 0.000 1.081 167 V N 2.069 121.992 119.914 0.015 0.000 2.638 167 V HA 0.393 4.589 4.120 0.127 0.000 0.306 167 V C -0.105 175.964 176.094 -0.042 0.000 1.052 167 V CA -0.537 61.750 62.300 -0.021 0.000 0.885 167 V CB 2.000 33.796 31.823 -0.044 0.000 0.999 167 V HN 0.658 nan 8.190 nan 0.000 0.424 168 E N 3.357 123.500 120.200 -0.094 0.000 2.176 168 E HA 0.587 5.013 4.350 0.127 0.000 0.267 168 E C -1.753 174.802 176.600 -0.075 0.000 0.893 168 E CA -0.528 55.871 56.400 -0.002 0.000 0.761 168 E CB 1.385 31.105 29.700 0.033 0.000 1.133 168 E HN 0.494 nan 8.360 nan 0.000 0.409 169 F N 4.532 124.582 119.950 0.168 0.000 2.422 169 F HA 0.460 5.063 4.527 0.127 0.000 0.333 169 F C 0.405 176.239 175.800 0.056 0.000 1.095 169 F CA -0.688 57.399 58.000 0.146 0.000 1.038 169 F CB 1.097 40.246 39.000 0.249 0.000 1.156 169 F HN 0.384 nan 8.300 nan 0.000 0.483 170 I N 0.070 120.767 120.570 0.212 0.000 2.892 170 I HA 0.692 4.939 4.170 0.127 0.000 0.306 170 I C -3.010 173.125 176.117 0.031 0.000 1.078 170 I CA -3.074 58.291 61.300 0.108 0.000 1.032 170 I CB 2.183 40.261 38.000 0.130 0.000 1.229 170 I HN 0.211 nan 8.210 nan 0.000 0.435 171 P HA 0.093 nan 4.420 nan 0.000 0.271 171 P C -1.246 175.985 177.300 -0.116 0.000 1.216 171 P CA 0.200 63.236 63.100 -0.108 0.000 0.771 171 P CB 0.176 31.810 31.700 -0.110 0.000 0.864 172 Y N 3.773 123.900 120.300 -0.289 0.000 2.597 172 Y HA -0.057 4.568 4.550 0.125 0.000 0.336 172 Y C 1.350 176.780 175.900 -0.783 0.000 1.216 172 Y CA 1.031 58.855 58.100 -0.461 0.000 1.463 172 Y CB -0.151 38.142 38.460 -0.278 0.000 1.303 172 Y HN 0.496 nan 8.280 nan 0.000 0.576 173 N N 1.565 118.925 118.700 -2.234 0.000 2.863 173 N HA -0.266 4.551 4.740 0.127 0.000 0.245 173 N C -1.120 173.901 175.510 -0.815 0.000 1.001 173 N CA 1.372 53.367 53.050 -1.759 0.000 0.901 173 N CB -1.218 36.791 38.487 -0.796 0.000 1.124 173 N HN 0.672 nan 8.380 nan 0.000 0.582 174 D N 1.075 121.119 120.400 -0.593 0.000 2.468 174 D HA 0.310 5.027 4.640 0.127 0.000 0.218 174 D C 1.351 177.706 176.300 0.092 0.000 1.155 174 D CA -0.286 53.626 54.000 -0.147 0.000 0.924 174 D CB 0.676 41.420 40.800 -0.093 0.000 1.029 174 D HN -0.093 nan 8.370 nan 0.000 0.515 175 V N 4.011 124.009 119.914 0.139 0.000 2.287 175 V HA -0.208 3.989 4.120 0.127 0.000 0.248 175 V C 2.301 178.454 176.094 0.098 0.000 1.053 175 V CA 1.417 63.825 62.300 0.179 0.000 1.027 175 V CB -0.206 31.684 31.823 0.112 0.000 0.646 175 V HN 0.512 nan 8.190 nan 0.000 0.447 176 E N 0.211 120.446 120.200 0.059 0.000 2.077 176 E HA -0.167 4.260 4.350 0.127 0.000 0.193 176 E C 2.356 178.982 176.600 0.044 0.000 0.989 176 E CA 1.515 57.938 56.400 0.039 0.000 0.800 176 E CB -0.534 29.180 29.700 0.023 0.000 0.746 176 E HN 0.581 nan 8.360 nan 0.000 0.452 177 A N 1.116 123.967 122.820 0.052 0.000 1.930 177 A HA -0.144 4.252 4.320 0.127 0.000 0.217 177 A C 2.239 179.867 177.584 0.074 0.000 1.175 177 A CA 1.139 53.209 52.037 0.055 0.000 0.627 177 A CB -0.537 18.492 19.000 0.049 0.000 0.815 177 A HN 0.240 nan 8.150 nan 0.000 0.443 178 L N 0.108 121.397 121.223 0.110 0.000 2.046 178 L HA -0.097 4.320 4.340 0.127 0.000 0.208 178 L C 2.748 179.638 176.870 0.034 0.000 1.077 178 L CA 3.046 57.940 54.840 0.090 0.000 0.747 178 L CB -0.844 41.274 42.059 0.099 0.000 0.896 178 L HN 0.397 nan 8.230 nan 0.000 0.432 179 K N -0.239 120.179 120.400 0.029 0.000 2.147 179 K HA -0.138 4.259 4.320 0.127 0.000 0.205 179 K C 2.224 178.832 176.600 0.013 0.000 1.049 179 K CA 1.816 58.109 56.287 0.011 0.000 0.936 179 K CB -0.860 31.647 32.500 0.012 0.000 0.722 179 K HN 0.553 nan 8.250 nan 0.000 0.446 180 R N -0.725 119.789 120.500 0.022 0.000 2.119 180 R HA 0.140 4.557 4.340 0.127 0.000 0.222 180 R C 2.707 179.019 176.300 0.020 0.000 1.088 180 R CA 0.981 57.093 56.100 0.020 0.000 0.984 180 R CB -0.132 30.183 30.300 0.025 0.000 0.884 180 R HN 0.480 nan 8.270 nan 0.000 0.447 181 A N 0.972 123.808 122.820 0.026 0.000 1.903 181 A HA 0.051 4.448 4.320 0.127 0.000 0.213 181 A C 1.058 178.648 177.584 0.011 0.000 1.185 181 A CA 0.262 52.314 52.037 0.025 0.000 0.628 181 A CB 0.148 19.172 19.000 0.041 0.000 0.830 181 A HN 0.021 nan 8.150 nan 0.000 0.446 182 V N 2.805 122.721 119.914 0.005 0.000 2.470 182 V HA 0.344 4.541 4.120 0.127 0.000 0.276 182 V C -0.375 175.713 176.094 -0.009 0.000 1.040 182 V CA 0.055 62.351 62.300 -0.006 0.000 1.008 182 V CB 0.198 32.011 31.823 -0.016 0.000 0.990 182 V HN 0.736 nan 8.190 nan 0.000 0.477 183 D N 2.902 123.294 120.400 -0.013 0.000 2.732 183 D HA 0.295 5.011 4.640 0.127 0.000 0.292 183 D C 0.509 176.796 176.300 -0.021 0.000 1.135 183 D CA -0.816 53.174 54.000 -0.016 0.000 1.071 183 D CB 0.781 41.572 40.800 -0.015 0.000 1.457 183 D HN 0.187 nan 8.370 nan 0.000 0.547 184 E N -0.626 119.561 120.200 -0.023 0.000 2.515 184 E HA -0.063 4.363 4.350 0.127 0.000 0.201 184 E C 0.275 176.853 176.600 -0.036 0.000 1.071 184 E CA 0.660 57.043 56.400 -0.027 0.000 0.880 184 E CB 0.171 29.856 29.700 -0.025 0.000 0.828 184 E HN 0.414 nan 8.360 nan 0.000 0.540 185 E N 0.116 120.291 120.200 -0.041 0.000 2.526 185 E HA 0.073 4.499 4.350 0.127 0.000 0.208 185 E C -0.115 176.440 176.600 -0.075 0.000 0.997 185 E CA 0.101 56.466 56.400 -0.058 0.000 0.961 185 E CB 0.770 30.436 29.700 -0.057 0.000 1.030 185 E HN -0.042 nan 8.360 nan 0.000 0.483 186 T N 1.136 115.657 114.554 -0.054 0.000 2.749 186 T HA 0.331 4.757 4.350 0.127 0.000 0.295 186 T C 1.137 175.818 174.700 -0.032 0.000 0.936 186 T CA 0.120 62.190 62.100 -0.050 0.000 1.060 186 T CB 1.615 70.471 68.868 -0.019 0.000 0.904 186 T HN 0.053 nan 8.240 nan 0.000 0.500 187 A N 3.224 126.011 122.820 -0.054 0.000 1.898 187 A HA 0.601 4.997 4.320 0.127 0.000 0.214 187 A C 1.171 178.831 177.584 0.126 0.000 1.183 187 A CA 0.842 52.889 52.037 0.016 0.000 0.622 187 A CB -0.056 18.919 19.000 -0.042 0.000 0.824 187 A HN 1.008 nan 8.150 nan 0.000 0.444 188 A N -2.287 120.655 122.820 0.204 0.000 2.608 188 A HA 0.563 4.960 4.320 0.127 0.000 0.292 188 A C -1.407 176.260 177.584 0.138 0.000 1.066 188 A CA -0.331 51.807 52.037 0.169 0.000 0.676 188 A CB 0.723 19.829 19.000 0.176 0.000 1.277 188 A HN 0.486 nan 8.150 nan 0.000 0.413 189 V N 1.722 121.663 119.914 0.044 0.000 2.417 189 V HA 0.571 4.767 4.120 0.127 0.000 0.291 189 V C -0.447 175.637 176.094 -0.016 0.000 1.024 189 V CA -0.325 61.981 62.300 0.009 0.000 0.861 189 V CB 1.457 33.259 31.823 -0.034 0.000 0.985 189 V HN 0.757 nan 8.190 nan 0.000 0.436 190 I N 6.491 127.052 120.570 -0.015 0.000 2.389 190 I HA 0.664 4.910 4.170 0.127 0.000 0.288 190 I C -1.361 174.782 176.117 0.043 0.000 0.999 190 I CA -0.368 60.919 61.300 -0.021 0.000 1.129 190 I CB 1.021 38.973 38.000 -0.080 0.000 1.288 190 I HN 0.531 nan 8.210 nan 0.000 0.444 191 L N 6.267 127.528 121.223 0.062 0.000 2.424 191 L HA 0.509 4.926 4.340 0.127 0.000 0.258 191 L C -0.945 176.021 176.870 0.159 0.000 0.995 191 L CA -0.792 54.141 54.840 0.155 0.000 0.821 191 L CB 2.429 44.582 42.059 0.156 0.000 1.383 191 L HN 0.511 nan 8.230 nan 0.000 0.410 192 E N 1.906 122.239 120.200 0.221 0.000 2.216 192 E HA 0.238 4.664 4.350 0.127 0.000 0.279 192 E C -1.879 174.873 176.600 0.253 0.000 0.997 192 E CA -1.585 54.932 56.400 0.195 0.000 0.817 192 E CB 1.674 31.461 29.700 0.145 0.000 1.096 192 E HN 0.303 nan 8.360 nan 0.000 0.393 193 P HA -0.074 nan 4.420 nan 0.000 0.223 193 P C -0.505 176.948 177.300 0.256 0.000 1.151 193 P CA 0.758 63.950 63.100 0.153 0.000 0.787 193 P CB 0.418 32.262 31.700 0.239 0.000 0.788 194 V N -0.109 119.961 119.914 0.259 0.000 2.610 194 V HA 0.152 4.349 4.120 0.127 0.000 0.298 194 V C -0.337 175.820 176.094 0.104 0.000 1.067 194 V CA -0.852 61.583 62.300 0.224 0.000 0.894 194 V CB 1.846 33.794 31.823 0.208 0.000 1.015 194 V HN -0.125 nan 8.190 nan 0.000 0.432 195 Q N 2.260 122.022 119.800 -0.063 0.000 2.289 195 Q HA 0.291 4.707 4.340 0.127 0.000 0.273 195 Q C 1.140 177.120 176.000 -0.033 0.000 1.029 195 Q CA 0.578 56.291 55.803 -0.150 0.000 0.896 195 Q CB 1.756 30.232 28.738 -0.436 0.000 1.182 195 Q HN 0.953 nan 8.270 nan 0.000 0.385 196 G N 2.576 111.390 108.800 0.023 0.000 2.658 196 G HA2 -0.175 3.862 3.960 0.127 0.000 0.217 196 G HA3 -0.175 3.862 3.960 0.127 0.000 0.217 196 G C 0.873 175.761 174.900 -0.021 0.000 1.319 196 G CA 0.017 45.133 45.100 0.027 0.000 0.885 196 G HN 0.567 nan 8.290 nan 0.000 0.553 197 E N 1.143 121.313 120.200 -0.050 0.000 2.267 197 E HA -0.084 4.342 4.350 0.127 0.000 0.197 197 E C 2.498 179.067 176.600 -0.052 0.000 0.998 197 E CA 0.912 57.246 56.400 -0.109 0.000 0.830 197 E CB -0.736 28.817 29.700 -0.246 0.000 0.751 197 E HN 0.382 nan 8.360 nan 0.000 0.491 198 G N 0.339 109.122 108.800 -0.028 0.000 2.708 198 G HA2 0.042 4.078 3.960 0.127 0.000 0.210 198 G HA3 0.042 4.078 3.960 0.127 0.000 0.210 198 G C 1.054 175.914 174.900 -0.066 0.000 1.141 198 G CA 0.643 45.712 45.100 -0.052 0.000 0.788 198 G HN 0.446 nan 8.290 nan 0.000 0.531 199 G N -1.607 107.163 108.800 -0.050 0.000 2.164 199 G HA2 -0.002 4.034 3.960 0.127 0.000 0.154 199 G HA3 -0.002 4.034 3.960 0.127 0.000 0.154 199 G C 0.453 175.344 174.900 -0.016 0.000 1.014 199 G CA -0.057 45.021 45.100 -0.036 0.000 0.683 199 G HN 1.287 nan 8.290 nan 0.000 0.500 200 V N -2.054 117.855 119.914 -0.008 0.000 6.241 200 V HA -0.036 4.160 4.120 0.127 0.000 0.296 200 V C 0.798 176.914 176.094 0.036 0.000 0.558 200 V CA 2.545 64.863 62.300 0.029 0.000 0.647 200 V CB -2.527 29.328 31.823 0.053 0.000 0.380 200 V HN 2.002 nan 8.190 nan 0.000 0.685 201 R N 1.590 122.101 120.500 0.017 0.000 2.275 201 R HA 0.770 5.186 4.340 0.127 0.000 0.326 201 R C -2.593 173.822 176.300 0.192 0.000 0.973 201 R CA -1.797 54.344 56.100 0.069 0.000 0.854 201 R CB 0.847 31.160 30.300 0.021 0.000 1.156 201 R HN 0.432 nan 8.270 nan 0.000 0.487 202 P HA 0.284 nan 4.420 nan 0.000 0.271 202 P C -0.297 177.204 177.300 0.335 0.000 1.216 202 P CA -0.049 63.222 63.100 0.285 0.000 0.776 202 P CB 1.548 33.380 31.700 0.221 0.000 0.881 203 A N 2.553 125.550 122.820 0.296 0.000 2.332 203 A HA 0.500 4.896 4.320 0.127 0.000 0.258 203 A C 0.492 178.138 177.584 0.103 0.000 1.087 203 A CA -0.015 52.022 52.037 -0.001 0.000 0.802 203 A CB -0.353 18.546 19.000 -0.168 0.000 1.042 203 A HN 0.598 nan 8.150 nan 0.000 0.489 204 T N -0.800 113.782 114.554 0.047 0.000 2.913 204 T HA 0.462 4.889 4.350 0.127 0.000 0.287 204 T C -2.153 172.694 174.700 0.245 0.000 1.008 204 T CA -1.506 60.696 62.100 0.170 0.000 1.067 204 T CB 1.082 69.998 68.868 0.080 0.000 0.996 204 T HN 0.298 nan 8.240 nan 0.000 0.513 205 P HA -0.050 nan 4.420 nan 0.000 0.216 205 P C 1.219 178.635 177.300 0.194 0.000 1.150 205 P CA 0.914 64.259 63.100 0.409 0.000 0.837 205 P CB 0.093 31.964 31.700 0.284 0.000 0.786 206 E N -1.462 118.823 120.200 0.141 0.000 2.051 206 E HA -0.183 4.244 4.350 0.127 0.000 0.192 206 E C 1.710 178.364 176.600 0.090 0.000 0.991 206 E CA 1.029 57.486 56.400 0.095 0.000 0.799 206 E CB -1.084 28.665 29.700 0.082 0.000 0.748 206 E HN 0.187 nan 8.360 nan 0.000 0.449 207 F N 0.822 120.720 119.950 -0.086 0.000 2.102 207 F HA -0.130 4.474 4.527 0.128 0.000 0.298 207 F C 1.776 177.481 175.800 -0.159 0.000 1.105 207 F CA 1.360 59.268 58.000 -0.154 0.000 1.239 207 F CB -0.260 38.577 39.000 -0.271 0.000 0.991 207 F HN -0.040 nan 8.300 nan 0.000 0.474 208 L N -0.099 120.979 121.223 -0.242 0.000 2.093 208 L HA -0.183 4.233 4.340 0.127 0.000 0.208 208 L C 2.963 179.710 176.870 -0.205 0.000 1.085 208 L CA 1.391 56.023 54.840 -0.347 0.000 0.755 208 L CB -1.123 40.703 42.059 -0.388 0.000 0.904 208 L HN 0.179 nan 8.230 nan 0.000 0.435 209 R N 0.411 120.861 120.500 -0.083 0.000 2.081 209 R HA -0.044 4.372 4.340 0.127 0.000 0.235 209 R C 2.312 178.561 176.300 -0.085 0.000 1.131 209 R CA 1.513 57.590 56.100 -0.040 0.000 0.960 209 R CB -1.512 28.799 30.300 0.019 0.000 0.856 209 R HN 0.474 nan 8.270 nan 0.000 0.436 210 A N 0.838 123.590 122.820 -0.114 0.000 1.902 210 A HA 0.225 4.621 4.320 0.127 0.000 0.217 210 A C 2.829 180.304 177.584 -0.181 0.000 1.181 210 A CA 1.955 53.920 52.037 -0.120 0.000 0.623 210 A CB -0.871 18.072 19.000 -0.094 0.000 0.818 210 A HN 0.949 nan 8.150 nan 0.000 0.443 211 A N -0.146 122.486 122.820 -0.313 0.000 1.902 211 A HA -0.169 4.227 4.320 0.127 0.000 0.217 211 A C 2.192 179.665 177.584 -0.184 0.000 1.181 211 A CA 2.217 54.067 52.037 -0.311 0.000 0.623 211 A CB -0.448 18.275 19.000 -0.461 0.000 0.818 211 A HN 0.484 nan 8.150 nan 0.000 0.443 212 R N -0.201 120.204 120.500 -0.158 0.000 2.073 212 R HA -0.068 4.348 4.340 0.127 0.000 0.234 212 R C 2.221 178.473 176.300 -0.080 0.000 1.134 212 R CA 2.475 58.511 56.100 -0.107 0.000 0.952 212 R CB -1.007 29.243 30.300 -0.084 0.000 0.850 212 R HN 0.494 nan 8.270 nan 0.000 0.433 213 E N 0.694 120.851 120.200 -0.073 0.000 2.047 213 E HA -0.073 4.354 4.350 0.127 0.000 0.191 213 E C 2.130 178.701 176.600 -0.049 0.000 0.987 213 E CA 1.629 57.998 56.400 -0.051 0.000 0.799 213 E CB -0.778 28.897 29.700 -0.041 0.000 0.752 213 E HN 0.533 nan 8.360 nan 0.000 0.449 214 I N 1.749 122.283 120.570 -0.061 0.000 2.315 214 I HA -0.196 4.050 4.170 0.127 0.000 0.248 214 I C 3.024 179.114 176.117 -0.045 0.000 1.117 214 I CA 1.920 63.190 61.300 -0.050 0.000 1.404 214 I CB -0.390 37.577 38.000 -0.055 0.000 1.071 214 I HN 0.500 nan 8.210 nan 0.000 0.419 215 T N -1.454 113.066 114.554 -0.056 0.000 2.746 215 T HA -0.221 4.206 4.350 0.127 0.000 0.267 215 T C 1.808 176.491 174.700 -0.028 0.000 1.039 215 T CA 1.083 63.158 62.100 -0.042 0.000 1.142 215 T CB -0.457 68.381 68.868 -0.051 0.000 0.866 215 T HN 0.381 nan 8.240 nan 0.000 0.444 216 Q N 0.649 120.429 119.800 -0.033 0.000 2.119 216 Q HA -0.080 4.336 4.340 0.127 0.000 0.201 216 Q C 2.472 178.461 176.000 -0.018 0.000 0.972 216 Q CA 1.372 57.161 55.803 -0.023 0.000 0.847 216 Q CB -0.146 28.575 28.738 -0.028 0.000 0.903 216 Q HN 0.747 nan 8.270 nan 0.000 0.433 217 E N 0.704 120.891 120.200 -0.021 0.000 2.106 217 E HA -0.173 4.253 4.350 0.127 0.000 0.192 217 E C 1.242 177.832 176.600 -0.016 0.000 0.984 217 E CA 0.829 57.219 56.400 -0.018 0.000 0.806 217 E CB 0.310 29.999 29.700 -0.019 0.000 0.750 217 E HN 0.034 nan 8.360 nan 0.000 0.458 218 K N -0.695 119.695 120.400 -0.017 0.000 2.404 218 K HA 0.087 4.483 4.320 0.127 0.000 0.194 218 K C 0.986 177.578 176.600 -0.013 0.000 1.023 218 K CA 0.747 57.024 56.287 -0.016 0.000 1.094 218 K CB 0.883 33.373 32.500 -0.017 0.000 0.841 218 K HN 0.318 nan 8.250 nan 0.000 0.523 219 G N 1.274 110.070 108.800 -0.008 0.000 2.137 219 G HA2 -0.269 3.768 3.960 0.127 0.000 0.237 219 G HA3 -0.269 3.768 3.960 0.127 0.000 0.237 219 G C 0.191 175.099 174.900 0.014 0.000 1.002 219 G CA 0.343 45.444 45.100 0.001 0.000 0.702 219 G HN 0.524 nan 8.290 nan 0.000 0.515 220 A N -0.562 122.265 122.820 0.011 0.000 2.294 220 A HA 0.892 5.289 4.320 0.127 0.000 0.330 220 A C 0.390 177.990 177.584 0.028 0.000 1.133 220 A CA -0.636 51.415 52.037 0.024 0.000 0.836 220 A CB 0.959 19.965 19.000 0.011 0.000 1.190 220 A HN 0.718 nan 8.150 nan 0.000 0.492 221 L N 0.607 121.856 121.223 0.043 0.000 2.379 221 L HA 0.442 4.858 4.340 0.127 0.000 0.269 221 L C -0.629 176.230 176.870 -0.018 0.000 1.084 221 L CA -0.786 54.060 54.840 0.010 0.000 0.802 221 L CB 1.371 43.440 42.059 0.017 0.000 1.175 221 L HN 0.639 nan 8.230 nan 0.000 0.448 222 L N 3.659 124.848 121.223 -0.055 0.000 2.280 222 L HA 0.498 4.915 4.340 0.127 0.000 0.287 222 L C -0.585 176.236 176.870 -0.083 0.000 1.023 222 L CA 0.135 54.932 54.840 -0.073 0.000 0.819 222 L CB 0.913 42.913 42.059 -0.097 0.000 1.212 222 L HN 0.325 nan 8.230 nan 0.000 0.420 223 I N 6.420 126.950 120.570 -0.067 0.000 2.312 223 I HA 0.308 4.555 4.170 0.127 0.000 0.290 223 I C -0.630 175.461 176.117 -0.045 0.000 1.008 223 I CA -0.385 60.874 61.300 -0.068 0.000 1.226 223 I CB 1.149 39.106 38.000 -0.071 0.000 1.371 223 I HN 0.440 nan 8.210 nan 0.000 0.468 224 L N 5.825 127.025 121.223 -0.039 0.000 2.287 224 L HA 0.339 4.755 4.340 0.127 0.000 0.287 224 L C -0.246 176.656 176.870 0.054 0.000 1.022 224 L CA -0.539 54.312 54.840 0.017 0.000 0.814 224 L CB 1.396 43.475 42.059 0.033 0.000 1.217 224 L HN 0.534 nan 8.230 nan 0.000 0.420 225 D N 4.261 124.711 120.400 0.082 0.000 2.365 225 D HA 0.072 4.788 4.640 0.127 0.000 0.237 225 D C 0.082 176.475 176.300 0.156 0.000 1.190 225 D CA 0.077 54.139 54.000 0.103 0.000 0.867 225 D CB 0.878 41.735 40.800 0.095 0.000 1.050 225 D HN 0.498 nan 8.370 nan 0.000 0.491 226 E N 3.831 124.138 120.200 0.179 0.000 2.736 226 E HA 0.119 4.545 4.350 0.127 0.000 0.208 226 E C 1.434 178.171 176.600 0.229 0.000 0.996 226 E CA -0.215 56.326 56.400 0.236 0.000 1.104 226 E CB 0.603 30.496 29.700 0.322 0.000 1.111 226 E HN 0.597 nan 8.360 nan 0.000 0.455 227 I N 0.623 121.308 120.570 0.192 0.000 2.361 227 I HA -0.294 3.952 4.170 0.127 0.000 0.251 227 I C 2.470 178.697 176.117 0.184 0.000 1.133 227 I CA 1.365 62.776 61.300 0.185 0.000 1.413 227 I CB 0.196 38.299 38.000 0.172 0.000 1.073 227 I HN 0.106 nan 8.210 nan 0.000 0.424 228 Q N 0.050 119.960 119.800 0.182 0.000 2.390 228 Q HA -0.068 4.349 4.340 0.127 0.000 0.216 228 Q C 2.106 178.203 176.000 0.162 0.000 0.916 228 Q CA 1.623 57.525 55.803 0.165 0.000 0.911 228 Q CB -0.049 28.782 28.738 0.155 0.000 1.035 228 Q HN 0.492 nan 8.270 nan 0.000 0.541 229 T N -2.660 112.004 114.554 0.183 0.000 3.067 229 T HA 0.240 4.667 4.350 0.127 0.000 0.261 229 T C 1.068 175.869 174.700 0.168 0.000 1.110 229 T CA 0.256 62.467 62.100 0.185 0.000 1.113 229 T CB -0.314 68.688 68.868 0.222 0.000 0.917 229 T HN 0.232 nan 8.240 nan 0.000 0.499 230 G N 1.112 110.036 108.800 0.206 0.000 2.653 230 G HA2 0.424 4.461 3.960 0.127 0.000 0.265 230 G HA3 0.424 4.461 3.960 0.127 0.000 0.265 230 G C 0.345 175.242 174.900 -0.006 0.000 1.237 230 G CA -0.622 44.588 45.100 0.184 0.000 0.946 230 G HN 0.313 nan 8.290 nan 0.000 0.522 231 M N -0.793 118.659 119.600 -0.245 0.000 2.360 231 M HA -0.214 4.342 4.480 0.127 0.000 0.202 231 M C 1.486 177.747 176.300 -0.065 0.000 0.390 231 M CA 1.212 56.416 55.300 -0.160 0.000 0.470 231 M CB -2.247 30.370 32.600 0.029 0.000 1.637 231 M HN 2.243 nan 8.290 nan 0.000 0.885 232 G N -0.477 108.240 108.800 -0.138 0.000 2.184 232 G HA2 -0.420 3.616 3.960 0.127 0.000 0.264 232 G HA3 -0.420 3.616 3.960 0.127 0.000 0.264 232 G C 0.745 175.707 174.900 0.103 0.000 0.975 232 G CA 1.311 46.454 45.100 0.072 0.000 0.642 232 G HN 0.602 nan 8.290 nan 0.000 0.536 233 R N 1.319 121.862 120.500 0.073 0.000 2.119 233 R HA -0.102 4.315 4.340 0.127 0.000 0.246 233 R C 2.644 179.025 176.300 0.136 0.000 1.146 233 R CA 3.017 59.181 56.100 0.106 0.000 0.962 233 R CB -0.983 29.382 30.300 0.109 0.000 0.863 233 R HN 0.806 nan 8.270 nan 0.000 0.442 234 T N -3.926 110.720 114.554 0.154 0.000 3.188 234 T HA 0.344 4.771 4.350 0.127 0.000 0.250 234 T C 1.157 176.022 174.700 0.275 0.000 1.077 234 T CA 0.281 62.506 62.100 0.208 0.000 0.967 234 T CB 0.395 69.416 68.868 0.256 0.000 1.006 234 T HN 0.457 nan 8.240 nan 0.000 0.552 235 G N 0.687 109.623 108.800 0.227 0.000 2.213 235 G HA2 -0.155 3.881 3.960 0.127 0.000 0.226 235 G HA3 -0.155 3.881 3.960 0.127 0.000 0.226 235 G C -0.039 174.980 174.900 0.198 0.000 0.992 235 G CA -0.152 45.099 45.100 0.250 0.000 0.632 235 G HN 0.601 nan 8.290 nan 0.000 0.511 236 K N -0.558 119.814 120.400 -0.047 0.000 2.433 236 K HA 0.521 4.917 4.320 0.127 0.000 0.252 236 K C 1.099 177.312 176.600 -0.646 0.000 1.015 236 K CA -0.630 55.347 56.287 -0.518 0.000 0.860 236 K CB 1.812 33.811 32.500 -0.836 0.000 1.359 236 K HN 0.080 nan 8.250 nan 0.000 0.452 237 R N 0.307 120.095 120.500 -1.188 0.000 2.094 237 R HA -0.072 4.345 4.340 0.127 0.000 0.239 237 R C -0.161 175.446 176.300 -1.155 0.000 1.137 237 R CA 1.797 57.195 56.100 -1.170 0.000 0.943 237 R CB 0.115 29.674 30.300 -1.235 0.000 0.850 237 R HN 0.361 nan 8.270 nan 0.000 0.433 238 F N -2.576 117.020 119.950 -0.590 0.000 2.576 238 F HA 0.415 4.958 4.527 0.028 0.000 0.313 238 F C 0.766 176.243 175.800 -0.539 0.000 1.078 238 F CA -0.588 57.078 58.000 -0.557 0.000 0.921 238 F CB 1.894 40.339 39.000 -0.926 0.000 1.232 238 F HN -0.064 nan 8.300 nan 0.000 0.459 239 A N 2.131 124.964 122.820 0.022 0.000 1.972 239 A HA -0.180 4.216 4.320 0.127 0.000 0.219 239 A C 1.852 179.642 177.584 0.343 0.000 1.169 239 A CA 1.814 54.019 52.037 0.280 0.000 0.635 239 A CB -1.129 18.136 19.000 0.442 0.000 0.810 239 A HN 0.786 nan 8.150 nan 0.000 0.446 240 F N 0.404 120.556 119.950 0.336 0.000 2.408 240 F HA -0.028 4.503 4.527 0.007 0.000 0.300 240 F C 1.527 177.449 175.800 0.204 0.000 1.090 240 F CA 1.153 59.334 58.000 0.302 0.000 1.427 240 F CB -0.881 38.203 39.000 0.139 0.000 1.070 240 F HN 0.307 nan 8.300 nan 0.000 0.549 241 E N -0.215 119.882 120.200 -0.173 0.000 2.204 241 E HA -0.168 4.258 4.350 0.127 0.000 0.194 241 E C 1.919 178.449 176.600 -0.116 0.000 0.989 241 E CA 0.956 57.270 56.400 -0.144 0.000 0.824 241 E CB -0.337 29.109 29.700 -0.423 0.000 0.756 241 E HN 0.582 nan 8.360 nan 0.000 0.477 242 H N -0.616 118.387 119.070 -0.111 0.000 2.363 242 H HA -0.064 4.576 4.556 0.140 0.000 0.301 242 H C 1.544 176.654 175.328 -0.363 0.000 1.074 242 H CA 1.020 56.875 56.048 -0.320 0.000 1.354 242 H CB -0.108 29.275 29.762 -0.633 0.000 1.397 242 H HN 0.214 nan 8.280 nan 0.000 0.516 243 F N -0.039 120.039 119.950 0.214 0.000 2.797 243 F HA 0.207 4.805 4.527 0.119 0.000 0.302 243 F C 1.731 177.598 175.800 0.112 0.000 1.130 243 F CA 0.516 58.605 58.000 0.149 0.000 1.387 243 F CB 0.108 39.196 39.000 0.145 0.000 1.107 243 F HN 0.163 nan 8.300 nan 0.000 0.577 244 G N 2.096 111.037 108.800 0.235 0.000 2.249 244 G HA2 -0.305 3.731 3.960 0.127 0.000 0.273 244 G HA3 -0.305 3.731 3.960 0.127 0.000 0.273 244 G C 0.062 175.049 174.900 0.145 0.000 1.036 244 G CA 0.579 45.776 45.100 0.161 0.000 0.824 244 G HN 0.559 nan 8.290 nan 0.000 0.504 245 I N -3.783 116.896 120.570 0.183 0.000 2.934 245 I HA 0.886 5.132 4.170 0.127 0.000 0.306 245 I C -0.410 175.692 176.117 -0.024 0.000 1.110 245 I CA -1.756 59.586 61.300 0.070 0.000 1.019 245 I CB 2.518 40.546 38.000 0.047 0.000 1.227 245 I HN -0.078 nan 8.210 nan 0.000 0.434 246 V N 3.873 123.697 119.914 -0.150 0.000 2.483 246 V HA 0.502 4.698 4.120 0.127 0.000 0.297 246 V C -2.070 173.845 176.094 -0.299 0.000 1.027 246 V CA -1.193 60.895 62.300 -0.352 0.000 0.855 246 V CB 1.584 33.241 31.823 -0.276 0.000 0.995 246 V HN 0.743 nan 8.190 nan 0.000 0.424 247 P HA 0.342 nan 4.420 nan 0.000 0.289 247 P C -0.373 176.788 177.300 -0.232 0.000 1.299 247 P CA -0.150 62.799 63.100 -0.252 0.000 0.766 247 P CB 1.558 33.115 31.700 -0.238 0.000 1.226 248 D N -0.952 119.340 120.400 -0.181 0.000 2.277 248 D HA 0.195 4.911 4.640 0.127 0.000 0.209 248 D C 0.598 176.781 176.300 -0.194 0.000 0.970 248 D CA 1.098 54.992 54.000 -0.176 0.000 0.874 248 D CB 0.389 41.103 40.800 -0.143 0.000 0.982 248 D HN 0.318 nan 8.370 nan 0.000 0.504 249 I N 1.167 121.631 120.570 -0.177 0.000 2.534 249 I HA 0.234 4.481 4.170 0.127 0.000 0.288 249 I C -1.325 174.699 176.117 -0.154 0.000 1.077 249 I CA -1.014 60.180 61.300 -0.177 0.000 1.051 249 I CB 2.921 40.830 38.000 -0.152 0.000 1.234 249 I HN -0.229 nan 8.210 nan 0.000 0.425 250 L N 6.608 127.735 121.223 -0.159 0.000 2.313 250 L HA 0.646 5.063 4.340 0.127 0.000 0.283 250 L C -0.015 176.820 176.870 -0.057 0.000 1.013 250 L CA 0.174 54.943 54.840 -0.118 0.000 0.816 250 L CB 1.765 43.711 42.059 -0.188 0.000 1.236 250 L HN 0.713 nan 8.230 nan 0.000 0.419 251 T N 3.641 118.197 114.554 0.003 0.000 2.824 251 T HA 0.793 5.220 4.350 0.127 0.000 0.280 251 T C -0.374 174.387 174.700 0.101 0.000 0.995 251 T CA -0.679 61.448 62.100 0.046 0.000 1.009 251 T CB 1.060 69.955 68.868 0.044 0.000 0.955 251 T HN 0.534 nan 8.240 nan 0.000 0.452 252 L N 1.576 122.876 121.223 0.128 0.000 2.376 252 L HA 0.929 5.346 4.340 0.127 0.000 0.258 252 L C 0.090 177.065 176.870 0.175 0.000 1.013 252 L CA -1.156 53.793 54.840 0.181 0.000 0.822 252 L CB 1.908 44.101 42.059 0.224 0.000 1.388 252 L HN 1.062 nan 8.230 nan 0.000 0.413 253 A N 0.439 123.367 122.820 0.179 0.000 5.767 253 A HA 0.443 4.839 4.320 0.127 0.000 0.190 253 A C -0.011 177.660 177.584 0.145 0.000 0.899 253 A CA 0.069 52.197 52.037 0.152 0.000 0.816 253 A CB 0.225 19.307 19.000 0.138 0.000 2.140 253 A HN 0.624 nan 8.150 nan 0.000 1.042 254 K N -1.976 118.500 120.400 0.127 0.000 4.822 254 K HA -0.384 4.012 4.320 0.127 0.000 0.252 254 K C 1.587 178.242 176.600 0.092 0.000 0.687 254 K CA 2.280 58.635 56.287 0.113 0.000 0.808 254 K CB -1.598 30.981 32.500 0.133 0.000 0.777 254 K HN 1.587 nan 8.250 nan 0.000 0.840 255 A N 0.881 123.760 122.820 0.098 0.000 2.206 255 A HA 0.014 4.410 4.320 0.127 0.000 0.211 255 A C 1.840 179.487 177.584 0.104 0.000 1.158 255 A CA 1.136 53.221 52.037 0.081 0.000 0.761 255 A CB -0.198 18.846 19.000 0.074 0.000 0.801 255 A HN 0.394 nan 8.150 nan 0.000 0.473 256 L N -0.161 121.146 121.223 0.140 0.000 2.089 256 L HA -0.127 4.289 4.340 0.127 0.000 0.213 256 L C 1.905 178.872 176.870 0.162 0.000 1.079 256 L CA 2.216 57.171 54.840 0.192 0.000 0.758 256 L CB -0.479 41.719 42.059 0.231 0.000 0.891 256 L HN 0.304 nan 8.230 nan 0.000 0.433 257 G N -2.605 106.245 108.800 0.083 0.000 3.605 257 G HA2 0.370 4.407 3.960 0.127 0.000 0.277 257 G HA3 0.370 4.407 3.960 0.127 0.000 0.277 257 G C 1.015 175.926 174.900 0.018 0.000 1.093 257 G CA 0.159 45.278 45.100 0.031 0.000 0.821 257 G HN 0.738 nan 8.290 nan 0.000 0.532 258 G N -0.675 108.144 108.800 0.032 0.000 2.233 258 G HA2 0.127 4.163 3.960 0.127 0.000 0.270 258 G HA3 0.127 4.163 3.960 0.127 0.000 0.270 258 G C 1.216 176.106 174.900 -0.017 0.000 1.011 258 G CA 1.328 46.429 45.100 0.000 0.000 0.762 258 G HN 1.859 nan 8.290 nan 0.000 0.511 259 G N -3.110 105.684 108.800 -0.010 0.000 2.428 259 G HA2 0.030 4.066 3.960 0.127 0.000 0.199 259 G HA3 0.030 4.066 3.960 0.127 0.000 0.199 259 G C 0.382 175.267 174.900 -0.026 0.000 1.005 259 G CA 0.178 45.268 45.100 -0.017 0.000 0.671 259 G HN 1.463 nan 8.290 nan 0.000 0.485 260 V N 3.178 123.071 119.914 -0.034 0.000 2.637 260 V HA 0.393 4.590 4.120 0.127 0.000 0.296 260 V C -1.612 174.450 176.094 -0.054 0.000 1.046 260 V CA -0.933 61.333 62.300 -0.056 0.000 1.066 260 V CB 1.113 32.894 31.823 -0.071 0.000 0.968 260 V HN 0.165 nan 8.190 nan 0.000 0.483 261 P HA 0.224 nan 4.420 nan 0.000 0.258 261 P C -0.891 176.377 177.300 -0.054 0.000 1.187 261 P CA 0.279 63.350 63.100 -0.050 0.000 0.767 261 P CB 0.239 31.894 31.700 -0.075 0.000 0.770 262 L N 3.811 125.023 121.223 -0.020 0.000 2.592 262 L HA 0.790 5.207 4.340 0.127 0.000 0.258 262 L C -0.676 176.218 176.870 0.039 0.000 0.926 262 L CA -0.049 54.773 54.840 -0.029 0.000 0.885 262 L CB 1.876 43.881 42.059 -0.090 0.000 1.380 262 L HN 0.490 nan 8.230 nan 0.000 0.415 263 G N 2.392 111.227 108.800 0.059 0.000 2.708 263 G HA2 0.963 4.999 3.960 0.127 0.000 0.289 263 G HA3 0.963 4.999 3.960 0.127 0.000 0.289 263 G C -1.758 173.227 174.900 0.142 0.000 1.416 263 G CA -0.002 45.168 45.100 0.116 0.000 0.829 263 G HN 1.522 nan 8.290 nan 0.000 0.480 264 V N -1.784 118.231 119.914 0.170 0.000 3.108 264 V HA 0.833 5.030 4.120 0.127 0.000 0.287 264 V C -0.674 175.500 176.094 0.133 0.000 1.436 264 V CA -0.554 61.853 62.300 0.178 0.000 1.001 264 V CB 1.682 33.655 31.823 0.251 0.000 1.141 264 V HN 1.993 nan 8.190 nan 0.000 0.443 265 A N 3.126 126.020 122.820 0.124 0.000 2.273 265 A HA 0.833 5.230 4.320 0.127 0.000 0.315 265 A C -0.655 176.886 177.584 -0.071 0.000 1.256 265 A CA -0.612 51.436 52.037 0.018 0.000 0.851 265 A CB 1.062 20.063 19.000 0.003 0.000 1.172 265 A HN 1.808 nan 8.150 nan 0.000 0.508 266 V N 4.680 124.525 119.914 -0.115 0.000 2.435 266 V HA 0.689 4.885 4.120 0.127 0.000 0.290 266 V C 0.270 176.233 176.094 -0.218 0.000 1.030 266 V CA -0.229 61.968 62.300 -0.172 0.000 0.881 266 V CB 1.006 32.727 31.823 -0.169 0.000 0.983 266 V HN 1.040 nan 8.190 nan 0.000 0.445 267 M N 3.262 122.715 119.600 -0.245 0.000 2.667 267 M HA 0.714 5.270 4.480 0.127 0.000 0.286 267 M C -0.792 175.380 176.300 -0.214 0.000 1.270 267 M CA -1.082 54.067 55.300 -0.252 0.000 0.826 267 M CB 2.219 34.624 32.600 -0.325 0.000 1.743 267 M HN 0.307 nan 8.290 nan 0.000 0.460 268 R N 1.380 121.758 120.500 -0.203 0.000 2.594 268 R HA 0.092 4.509 4.340 0.127 0.000 0.272 268 R C 1.168 177.384 176.300 -0.141 0.000 1.074 268 R CA 0.156 56.157 56.100 -0.164 0.000 1.105 268 R CB 0.746 30.951 30.300 -0.160 0.000 1.008 268 R HN 0.882 nan 8.270 nan 0.000 0.472 269 E N 2.672 122.814 120.200 -0.097 0.000 2.160 269 E HA -0.261 4.165 4.350 0.127 0.000 0.195 269 E C 1.035 177.615 176.600 -0.033 0.000 0.991 269 E CA 1.464 57.829 56.400 -0.059 0.000 0.810 269 E CB -0.049 29.630 29.700 -0.036 0.000 0.742 269 E HN 0.687 nan 8.360 nan 0.000 0.466 270 E N 1.736 121.913 120.200 -0.039 0.000 2.150 270 E HA -0.131 4.296 4.350 0.127 0.000 0.193 270 E C 2.269 178.861 176.600 -0.013 0.000 0.985 270 E CA 1.228 57.640 56.400 0.020 0.000 0.814 270 E CB -0.414 29.325 29.700 0.064 0.000 0.752 270 E HN 0.292 nan 8.360 nan 0.000 0.466 271 V N 2.046 121.820 119.914 -0.234 0.000 2.379 271 V HA -0.159 4.037 4.120 0.127 0.000 0.245 271 V C 2.735 178.853 176.094 0.040 0.000 1.044 271 V CA 1.734 63.820 62.300 -0.358 0.000 1.036 271 V CB -0.803 30.779 31.823 -0.401 0.000 0.664 271 V HN 0.421 nan 8.190 nan 0.000 0.453 272 A N 1.509 124.343 122.820 0.023 0.000 1.902 272 A HA -0.249 4.148 4.320 0.127 0.000 0.217 272 A C 2.342 180.053 177.584 0.213 0.000 1.181 272 A CA 2.058 54.188 52.037 0.156 0.000 0.623 272 A CB -0.564 18.448 19.000 0.019 0.000 0.818 272 A HN 0.691 nan 8.150 nan 0.000 0.443 273 R N -0.614 119.962 120.500 0.127 0.000 2.237 273 R HA 0.030 4.446 4.340 0.127 0.000 0.219 273 R C 1.577 177.945 176.300 0.113 0.000 1.080 273 R CA 1.607 57.773 56.100 0.110 0.000 0.995 273 R CB -0.550 29.797 30.300 0.078 0.000 0.875 273 R HN 0.279 nan 8.270 nan 0.000 0.462 274 S N 0.585 116.380 115.700 0.158 0.000 2.453 274 S HA -0.014 4.532 4.470 0.127 0.000 0.231 274 S C 0.685 175.311 174.600 0.043 0.000 1.005 274 S CA 0.385 58.663 58.200 0.130 0.000 0.949 274 S CB -0.099 63.255 63.200 0.257 0.000 0.774 274 S HN 0.323 nan 8.310 nan 0.000 0.510 275 M N 3.092 122.703 119.600 0.018 0.000 2.184 275 M HA 0.281 4.837 4.480 0.127 0.000 0.351 275 M C -2.807 173.449 176.300 -0.073 0.000 1.395 275 M CA -2.508 52.700 55.300 -0.154 0.000 1.117 275 M CB 0.006 32.355 32.600 -0.417 0.000 1.708 275 M HN -0.207 nan 8.290 nan 0.000 0.468 276 P HA 0.069 nan 4.420 nan 0.000 0.269 276 P C -0.946 176.342 177.300 -0.019 0.000 1.209 276 P CA -0.113 62.965 63.100 -0.037 0.000 0.776 276 P CB 0.386 32.060 31.700 -0.043 0.000 0.876 277 K N 1.822 122.227 120.400 0.009 0.000 2.484 277 K HA 0.144 4.541 4.320 0.127 0.000 0.280 277 K C 1.463 178.076 176.600 0.021 0.000 1.013 277 K CA 1.272 57.577 56.287 0.029 0.000 1.029 277 K CB -0.538 31.981 32.500 0.032 0.000 0.902 277 K HN 0.862 nan 8.250 nan 0.000 0.481 278 G N 2.402 111.225 108.800 0.037 0.000 2.184 278 G HA2 -0.295 3.741 3.960 0.127 0.000 0.264 278 G HA3 -0.295 3.741 3.960 0.127 0.000 0.264 278 G C 1.043 175.953 174.900 0.017 0.000 0.975 278 G CA 0.594 45.713 45.100 0.032 0.000 0.642 278 G HN 0.723 nan 8.290 nan 0.000 0.536 279 G N -0.952 107.841 108.800 -0.013 0.000 2.509 279 G HA2 0.300 4.337 3.960 0.127 0.000 0.218 279 G HA3 0.300 4.337 3.960 0.127 0.000 0.218 279 G C 0.563 175.456 174.900 -0.012 0.000 1.124 279 G CA 1.593 46.661 45.100 -0.053 0.000 0.776 279 G HN 1.041 nan 8.290 nan 0.000 0.547 280 H N -2.228 116.769 119.070 -0.122 0.000 3.017 280 H HA 0.592 5.224 4.556 0.125 0.000 0.346 280 H C -0.069 175.325 175.328 0.111 0.000 1.286 280 H CA -0.001 55.991 56.048 -0.093 0.000 1.120 280 H CB 1.509 31.064 29.762 -0.345 0.000 1.860 280 H HN 0.316 nan 8.280 nan 0.000 0.542 281 G N -0.273 108.353 108.800 -0.290 0.000 2.430 281 G HA2 0.481 4.517 3.960 0.127 0.000 0.300 281 G HA3 0.481 4.517 3.960 0.127 0.000 0.300 281 G C -1.512 173.342 174.900 -0.077 0.000 1.330 281 G CA -0.044 45.055 45.100 -0.002 0.000 0.813 281 G HN 0.759 nan 8.290 nan 0.000 0.487 282 T N -1.766 112.768 114.554 -0.033 0.000 3.289 282 T HA 0.487 4.913 4.350 0.127 0.000 0.370 282 T C 0.944 175.595 174.700 -0.081 0.000 1.546 282 T CA 0.706 62.773 62.100 -0.056 0.000 1.144 282 T CB 1.163 70.009 68.868 -0.036 0.000 1.379 282 T HN 0.617 nan 8.240 nan 0.000 0.478 283 T N 3.342 117.811 114.554 -0.142 0.000 2.668 283 T HA 0.096 4.522 4.350 0.127 0.000 0.262 283 T C 1.480 176.098 174.700 -0.136 0.000 1.045 283 T CA 1.442 63.411 62.100 -0.217 0.000 1.152 283 T CB -0.388 68.216 68.868 -0.439 0.000 0.864 283 T HN 0.651 nan 8.240 nan 0.000 0.419 284 F N 1.426 121.354 119.950 -0.037 0.000 2.456 284 F HA 0.225 4.827 4.527 0.126 0.000 0.298 284 F C 1.892 177.648 175.800 -0.073 0.000 1.104 284 F CA -0.536 57.436 58.000 -0.047 0.000 1.435 284 F CB -0.289 38.690 39.000 -0.035 0.000 1.078 284 F HN 0.149 nan 8.300 nan 0.000 0.546 285 G N 0.305 109.153 108.800 0.080 0.000 2.192 285 G HA2 0.305 4.342 3.960 0.127 0.000 0.258 285 G HA3 0.305 4.342 3.960 0.127 0.000 0.258 285 G C 1.024 175.878 174.900 -0.078 0.000 1.185 285 G CA 0.346 45.418 45.100 -0.047 0.000 0.976 285 G HN 0.603 nan 8.290 nan 0.000 0.446 286 G N 1.901 110.655 108.800 -0.076 0.000 2.141 286 G HA2 -0.282 3.754 3.960 0.127 0.000 0.242 286 G HA3 -0.282 3.754 3.960 0.127 0.000 0.242 286 G C 0.420 175.279 174.900 -0.070 0.000 0.982 286 G CA 0.218 45.276 45.100 -0.069 0.000 0.662 286 G HN 1.457 nan 8.290 nan 0.000 0.527 287 N N 0.590 119.264 118.700 -0.043 0.000 2.441 287 N HA 0.420 5.236 4.740 0.127 0.000 0.251 287 N C -0.519 174.948 175.510 -0.072 0.000 1.242 287 N CA -0.711 52.323 53.050 -0.026 0.000 0.898 287 N CB 0.975 39.474 38.487 0.019 0.000 1.100 287 N HN 0.122 nan 8.380 nan 0.000 0.443 288 P HA -0.202 nan 4.420 nan 0.000 0.219 288 P C 1.312 178.569 177.300 -0.071 0.000 1.146 288 P CA 0.709 63.771 63.100 -0.064 0.000 0.808 288 P CB 0.149 31.824 31.700 -0.042 0.000 0.779 289 L N 0.395 121.575 121.223 -0.071 0.000 2.005 289 L HA -0.038 4.378 4.340 0.127 0.000 0.207 289 L C 2.576 179.385 176.870 -0.103 0.000 1.072 289 L CA 2.189 56.983 54.840 -0.077 0.000 0.744 289 L CB -1.569 40.443 42.059 -0.080 0.000 0.895 289 L HN -0.089 nan 8.230 nan 0.000 0.433 290 A N -0.884 121.855 122.820 -0.135 0.000 1.933 290 A HA -0.183 4.213 4.320 0.127 0.000 0.218 290 A C 2.186 179.606 177.584 -0.272 0.000 1.175 290 A CA 1.929 53.857 52.037 -0.182 0.000 0.628 290 A CB -0.506 18.379 19.000 -0.191 0.000 0.814 290 A HN 0.489 nan 8.150 nan 0.000 0.444 291 M N -0.353 119.083 119.600 -0.273 0.000 2.117 291 M HA -0.109 4.447 4.480 0.127 0.000 0.262 291 M C 2.530 178.759 176.300 -0.118 0.000 1.065 291 M CA 1.638 56.745 55.300 -0.322 0.000 1.114 291 M CB -1.551 30.944 32.600 -0.176 0.000 1.361 291 M HN 0.479 nan 8.290 nan 0.000 0.408 292 A N 0.322 123.102 122.820 -0.067 0.000 1.902 292 A HA 0.002 4.398 4.320 0.127 0.000 0.217 292 A C 2.451 180.039 177.584 0.006 0.000 1.181 292 A CA 2.143 54.175 52.037 -0.008 0.000 0.623 292 A CB -0.894 18.096 19.000 -0.017 0.000 0.818 292 A HN 0.482 nan 8.150 nan 0.000 0.443 293 A N -0.503 122.297 122.820 -0.033 0.000 1.902 293 A HA 0.144 4.540 4.320 0.127 0.000 0.217 293 A C 2.415 180.018 177.584 0.032 0.000 1.181 293 A CA 1.887 53.916 52.037 -0.014 0.000 0.623 293 A CB -1.373 17.599 19.000 -0.046 0.000 0.818 293 A HN 0.718 nan 8.150 nan 0.000 0.443 294 G N -0.480 108.322 108.800 0.003 0.000 2.418 294 G HA2 -0.119 3.917 3.960 0.127 0.000 0.217 294 G HA3 -0.119 3.917 3.960 0.127 0.000 0.217 294 G C 1.519 176.641 174.900 0.370 0.000 1.158 294 G CA 1.254 46.463 45.100 0.182 0.000 0.771 294 G HN 0.308 nan 8.290 nan 0.000 0.545 295 V N 1.624 121.743 119.914 0.343 0.000 2.287 295 V HA -0.173 4.023 4.120 0.127 0.000 0.248 295 V C 3.347 179.549 176.094 0.180 0.000 1.053 295 V CA 2.167 64.630 62.300 0.273 0.000 1.027 295 V CB -0.955 30.987 31.823 0.199 0.000 0.646 295 V HN 0.481 nan 8.190 nan 0.000 0.447 296 A N -0.173 122.729 122.820 0.137 0.000 1.902 296 A HA -0.110 4.287 4.320 0.127 0.000 0.217 296 A C 2.420 180.091 177.584 0.145 0.000 1.181 296 A CA 2.131 54.238 52.037 0.116 0.000 0.623 296 A CB -0.787 18.256 19.000 0.072 0.000 0.818 296 A HN 0.581 nan 8.150 nan 0.000 0.443 297 A N -0.007 122.898 122.820 0.142 0.000 1.877 297 A HA -0.089 4.308 4.320 0.127 0.000 0.216 297 A C 2.131 179.833 177.584 0.197 0.000 1.186 297 A CA 1.577 53.705 52.037 0.152 0.000 0.620 297 A CB -0.609 18.471 19.000 0.133 0.000 0.822 297 A HN 0.496 nan 8.150 nan 0.000 0.443 298 I N -1.073 119.616 120.570 0.199 0.000 2.252 298 I HA -0.244 4.002 4.170 0.127 0.000 0.245 298 I C 2.771 178.982 176.117 0.157 0.000 1.102 298 I CA 1.264 62.672 61.300 0.180 0.000 1.385 298 I CB -0.342 37.759 38.000 0.168 0.000 1.064 298 I HN 0.278 nan 8.210 nan 0.000 0.414 299 R N -0.331 120.258 120.500 0.147 0.000 2.096 299 R HA -0.222 4.194 4.340 0.127 0.000 0.235 299 R C 2.371 178.729 176.300 0.097 0.000 1.127 299 R CA 1.721 57.887 56.100 0.111 0.000 0.968 299 R CB -0.496 29.866 30.300 0.104 0.000 0.861 299 R HN 0.342 nan 8.270 nan 0.000 0.440 300 Y N 1.101 121.423 120.300 0.036 0.000 2.163 300 Y HA -0.210 4.416 4.550 0.125 0.000 0.288 300 Y C 2.085 177.981 175.900 -0.007 0.000 1.136 300 Y CA 1.313 59.418 58.100 0.008 0.000 1.147 300 Y CB -0.257 38.208 38.460 0.007 0.000 0.987 300 Y HN -0.024 nan 8.280 nan 0.000 0.509 301 L N 0.493 121.793 121.223 0.129 0.000 2.012 301 L HA -0.222 4.195 4.340 0.127 0.000 0.210 301 L C 2.210 179.059 176.870 -0.034 0.000 1.073 301 L CA 2.081 56.965 54.840 0.073 0.000 0.748 301 L CB -0.674 41.503 42.059 0.196 0.000 0.891 301 L HN 0.186 nan 8.230 nan 0.000 0.431 302 E N -0.473 119.763 120.200 0.060 0.000 2.072 302 E HA -0.240 4.186 4.350 0.127 0.000 0.191 302 E C 2.339 178.879 176.600 -0.099 0.000 0.985 302 E CA 1.133 57.578 56.400 0.076 0.000 0.801 302 E CB -0.327 29.445 29.700 0.121 0.000 0.750 302 E HN 0.510 nan 8.360 nan 0.000 0.452 303 R N 0.750 121.156 120.500 -0.156 0.000 2.081 303 R HA -0.102 4.314 4.340 0.127 0.000 0.235 303 R C 2.140 178.253 176.300 -0.312 0.000 1.131 303 R CA 1.985 57.962 56.100 -0.205 0.000 0.960 303 R CB -0.156 30.020 30.300 -0.207 0.000 0.856 303 R HN 0.223 nan 8.270 nan 0.000 0.436 304 T N -2.661 111.612 114.554 -0.468 0.000 3.107 304 T HA 0.172 4.598 4.350 0.127 0.000 0.249 304 T C 0.244 174.613 174.700 -0.551 0.000 1.096 304 T CA -0.174 61.632 62.100 -0.490 0.000 1.012 304 T CB 0.055 68.556 68.868 -0.613 0.000 0.977 304 T HN 0.209 nan 8.240 nan 0.000 0.527 305 R N -0.092 119.971 120.500 -0.729 0.000 3.301 305 R HA -0.130 4.286 4.340 0.127 0.000 0.249 305 R C 0.822 176.296 176.300 -1.377 0.000 0.964 305 R CA 0.488 55.715 56.100 -1.455 0.000 0.653 305 R CB -2.617 27.108 30.300 -0.959 0.000 1.043 305 R HN 0.370 nan 8.270 nan 0.000 0.454 306 L N -0.246 120.473 121.223 -0.839 0.000 2.129 306 L HA -0.173 4.243 4.340 0.127 0.000 0.212 306 L C 2.025 178.722 176.870 -0.288 0.000 1.087 306 L CA 2.363 56.958 54.840 -0.408 0.000 0.757 306 L CB -0.333 41.649 42.059 -0.129 0.000 0.896 306 L HN 0.676 nan 8.230 nan 0.000 0.434 307 W N -0.965 120.293 121.300 -0.069 0.000 2.387 307 W HA -0.129 4.640 4.660 0.181 0.000 0.272 307 W C 1.786 178.282 176.519 -0.039 0.000 1.224 307 W CA 0.790 58.097 57.345 -0.064 0.000 1.210 307 W CB -1.013 28.381 29.460 -0.110 0.000 1.125 307 W HN 0.063 nan 8.180 nan 0.000 0.572 308 E N 1.368 121.367 120.200 -0.336 0.000 2.204 308 E HA -0.132 4.294 4.350 0.127 0.000 0.194 308 E C 2.105 178.661 176.600 -0.073 0.000 0.989 308 E CA 1.223 57.537 56.400 -0.144 0.000 0.824 308 E CB -0.459 29.077 29.700 -0.273 0.000 0.756 308 E HN 0.539 nan 8.360 nan 0.000 0.477 309 R N 0.354 120.793 120.500 -0.102 0.000 2.092 309 R HA 0.019 4.435 4.340 0.127 0.000 0.231 309 R C 2.269 178.572 176.300 0.005 0.000 1.119 309 R CA 1.073 57.138 56.100 -0.058 0.000 0.970 309 R CB -0.227 30.032 30.300 -0.070 0.000 0.864 309 R HN 0.071 nan 8.270 nan 0.000 0.440 310 A N 1.268 124.114 122.820 0.043 0.000 1.968 310 A HA -0.007 4.390 4.320 0.127 0.000 0.217 310 A C 2.324 179.979 177.584 0.118 0.000 1.169 310 A CA 1.395 53.487 52.037 0.091 0.000 0.638 310 A CB -0.375 18.696 19.000 0.119 0.000 0.812 310 A HN 0.357 nan 8.150 nan 0.000 0.446 311 A N 0.678 123.572 122.820 0.123 0.000 1.969 311 A HA -0.118 4.278 4.320 0.127 0.000 0.218 311 A C 1.916 179.562 177.584 0.103 0.000 1.169 311 A CA 1.627 53.743 52.037 0.132 0.000 0.635 311 A CB -0.426 18.665 19.000 0.152 0.000 0.810 311 A HN 0.775 nan 8.150 nan 0.000 0.445 312 E N -0.349 119.895 120.200 0.073 0.000 2.099 312 E HA 0.073 4.499 4.350 0.127 0.000 0.191 312 E C 1.764 178.428 176.600 0.107 0.000 0.962 312 E CA 0.532 56.969 56.400 0.062 0.000 0.826 312 E CB -0.435 29.266 29.700 0.003 0.000 0.788 312 E HN 0.476 nan 8.360 nan 0.000 0.461 313 L N 1.371 122.655 121.223 0.103 0.000 2.240 313 L HA 0.083 4.499 4.340 0.127 0.000 0.211 313 L C 2.553 179.630 176.870 0.345 0.000 1.106 313 L CA 0.843 55.803 54.840 0.199 0.000 0.793 313 L CB -0.500 41.611 42.059 0.088 0.000 0.927 313 L HN 0.333 nan 8.230 nan 0.000 0.446 314 G N 1.151 110.094 108.800 0.238 0.000 2.453 314 G HA2 -0.189 3.848 3.960 0.127 0.000 0.215 314 G HA3 -0.189 3.848 3.960 0.127 0.000 0.215 314 G C -0.701 174.337 174.900 0.230 0.000 1.201 314 G CA 0.705 45.954 45.100 0.248 0.000 0.784 314 G HN 0.292 nan 8.290 nan 0.000 0.545 315 P HA -0.136 nan 4.420 nan 0.000 0.216 315 P C 1.312 178.695 177.300 0.138 0.000 1.150 315 P CA 1.173 64.348 63.100 0.125 0.000 0.837 315 P CB -0.092 31.676 31.700 0.114 0.000 0.786 316 W N -0.280 121.054 121.300 0.057 0.000 2.379 316 W HA -0.187 4.548 4.660 0.125 0.000 0.307 316 W C 2.017 178.589 176.519 0.088 0.000 1.200 316 W CA 0.954 58.332 57.345 0.054 0.000 1.297 316 W CB -1.168 28.322 29.460 0.049 0.000 1.140 316 W HN -0.157 nan 8.180 nan 0.000 0.507 317 F N 1.242 121.051 119.950 -0.235 0.000 2.126 317 F HA -0.219 4.384 4.527 0.126 0.000 0.299 317 F C 2.268 177.795 175.800 -0.455 0.000 1.096 317 F CA 2.404 60.065 58.000 -0.565 0.000 1.255 317 F CB -0.857 38.056 39.000 -0.145 0.000 0.997 317 F HN -0.119 nan 8.300 nan 0.000 0.479 318 M N -0.194 119.211 119.600 -0.326 0.000 2.229 318 M HA -0.187 4.369 4.480 0.127 0.000 0.264 318 M C 2.267 178.365 176.300 -0.336 0.000 1.063 318 M CA 1.869 56.944 55.300 -0.375 0.000 1.114 318 M CB -0.607 31.900 32.600 -0.155 0.000 1.387 318 M HN 0.307 nan 8.290 nan 0.000 0.420 319 E N 0.690 120.716 120.200 -0.291 0.000 2.072 319 E HA -0.193 4.234 4.350 0.127 0.000 0.191 319 E C 1.846 178.251 176.600 -0.324 0.000 0.985 319 E CA 0.995 57.248 56.400 -0.245 0.000 0.801 319 E CB 0.247 29.843 29.700 -0.173 0.000 0.750 319 E HN 0.249 nan 8.360 nan 0.000 0.452 320 K N 0.629 120.726 120.400 -0.505 0.000 2.057 320 K HA -0.100 4.296 4.320 0.127 0.000 0.206 320 K C 2.336 178.700 176.600 -0.393 0.000 1.050 320 K CA 0.758 56.761 56.287 -0.473 0.000 0.935 320 K CB -0.463 31.626 32.500 -0.686 0.000 0.715 320 K HN 0.285 nan 8.250 nan 0.000 0.439 321 L N 0.396 121.316 121.223 -0.504 0.000 2.017 321 L HA -0.127 4.290 4.340 0.127 0.000 0.208 321 L C 2.769 179.471 176.870 -0.281 0.000 1.073 321 L CA 1.197 55.776 54.840 -0.436 0.000 0.745 321 L CB -0.375 41.319 42.059 -0.608 0.000 0.894 321 L HN 0.180 nan 8.230 nan 0.000 0.432 322 R N 0.284 120.627 120.500 -0.262 0.000 2.152 322 R HA -0.138 4.279 4.340 0.127 0.000 0.232 322 R C 1.952 178.166 176.300 -0.144 0.000 1.117 322 R CA 1.207 57.202 56.100 -0.176 0.000 0.981 322 R CB -0.078 30.129 30.300 -0.155 0.000 0.870 322 R HN 0.351 nan 8.270 nan 0.000 0.451 323 A N 0.390 123.114 122.820 -0.159 0.000 2.218 323 A HA 0.190 4.586 4.320 0.127 0.000 0.209 323 A C 0.751 178.270 177.584 -0.110 0.000 1.168 323 A CA -0.249 51.716 52.037 -0.121 0.000 0.804 323 A CB -0.000 18.928 19.000 -0.119 0.000 0.834 323 A HN 0.199 nan 8.150 nan 0.000 0.482 324 I N 2.289 122.782 120.570 -0.129 0.000 2.668 324 I HA 0.032 4.278 4.170 0.127 0.000 0.285 324 I C -1.614 174.451 176.117 -0.086 0.000 1.168 324 I CA -1.051 60.184 61.300 -0.109 0.000 1.424 324 I CB 0.825 38.750 38.000 -0.124 0.000 1.377 324 I HN 0.167 nan 8.210 nan 0.000 0.560 325 P HA 0.050 nan 4.420 nan 0.000 0.230 325 P C -0.534 176.734 177.300 -0.052 0.000 1.791 325 P CA -0.008 63.060 63.100 -0.054 0.000 1.020 325 P CB 0.254 31.929 31.700 -0.041 0.000 1.977 326 S N 2.807 118.468 115.700 -0.064 0.000 2.594 326 S HA 0.477 5.023 4.470 0.127 0.000 0.296 326 S C -1.679 172.885 174.600 -0.061 0.000 1.124 326 S CA -1.666 56.495 58.200 -0.065 0.000 1.011 326 S CB 1.552 64.696 63.200 -0.093 0.000 1.016 326 S HN 0.056 nan 8.310 nan 0.000 0.485 327 P HA 0.017 nan 4.420 nan 0.000 0.234 327 P C 0.433 177.707 177.300 -0.043 0.000 1.167 327 P CA 0.548 63.625 63.100 -0.038 0.000 0.763 327 P CB 0.088 31.773 31.700 -0.024 0.000 0.835 328 K N -0.335 120.027 120.400 -0.063 0.000 2.432 328 K HA 0.113 4.510 4.320 0.127 0.000 0.196 328 K C 0.998 177.547 176.600 -0.084 0.000 1.038 328 K CA 0.243 56.486 56.287 -0.074 0.000 0.986 328 K CB -0.077 32.348 32.500 -0.126 0.000 0.782 328 K HN 0.264 nan 8.250 nan 0.000 0.485 329 I N 1.203 121.722 120.570 -0.085 0.000 2.352 329 I HA 0.040 4.287 4.170 0.127 0.000 0.290 329 I C 1.616 177.699 176.117 -0.057 0.000 1.036 329 I CA -0.150 61.103 61.300 -0.079 0.000 1.336 329 I CB 1.362 39.308 38.000 -0.089 0.000 1.407 329 I HN 0.128 nan 8.210 nan 0.000 0.497 330 R N 5.321 125.793 120.500 -0.047 0.000 2.087 330 R HA 0.269 4.686 4.340 0.127 0.000 0.216 330 R C 0.793 177.071 176.300 -0.036 0.000 1.114 330 R CA 0.877 56.957 56.100 -0.035 0.000 1.002 330 R CB 0.049 30.334 30.300 -0.025 0.000 0.903 330 R HN 0.794 nan 8.270 nan 0.000 0.445 331 E N -1.451 118.726 120.200 -0.038 0.000 2.396 331 E HA 0.472 4.899 4.350 0.127 0.000 0.280 331 E C -2.044 174.530 176.600 -0.043 0.000 1.065 331 E CA -0.579 55.797 56.400 -0.039 0.000 0.831 331 E CB 2.286 31.971 29.700 -0.026 0.000 1.272 331 E HN 0.027 nan 8.360 nan 0.000 0.443 332 V N 3.312 123.194 119.914 -0.053 0.000 2.487 332 V HA 0.658 4.855 4.120 0.127 0.000 0.298 332 V C -0.244 175.826 176.094 -0.040 0.000 1.028 332 V CA -0.520 61.743 62.300 -0.062 0.000 0.860 332 V CB 1.392 33.140 31.823 -0.125 0.000 0.991 332 V HN 0.712 nan 8.190 nan 0.000 0.427 333 R N 3.026 123.520 120.500 -0.011 0.000 2.846 333 R HA 0.993 5.409 4.340 0.127 0.000 0.263 333 R C -0.060 176.263 176.300 0.039 0.000 1.080 333 R CA -0.415 55.691 56.100 0.011 0.000 0.961 333 R CB 2.146 32.459 30.300 0.022 0.000 1.231 333 R HN 1.182 nan 8.270 nan 0.000 0.465 334 G N -0.238 108.594 108.800 0.054 0.000 2.325 334 G HA2 0.260 4.297 3.960 0.127 0.000 0.285 334 G HA3 0.260 4.297 3.960 0.127 0.000 0.285 334 G C -1.751 173.191 174.900 0.071 0.000 1.303 334 G CA -0.493 44.656 45.100 0.081 0.000 0.970 334 G HN 0.644 nan 8.290 nan 0.000 0.490 335 M N 0.444 120.097 119.600 0.088 0.000 2.284 335 M HA 0.533 5.089 4.480 0.127 0.000 0.281 335 M C 0.756 177.119 176.300 0.105 0.000 1.083 335 M CA 1.164 56.498 55.300 0.056 0.000 0.965 335 M CB 1.535 34.147 32.600 0.022 0.000 1.717 335 M HN 2.824 nan 8.290 nan 0.000 0.479 336 G N 3.008 111.874 108.800 0.109 0.000 2.583 336 G HA2 -0.287 3.749 3.960 0.127 0.000 0.292 336 G HA3 -0.287 3.749 3.960 0.127 0.000 0.292 336 G C -0.108 174.890 174.900 0.162 0.000 1.203 336 G CA 0.292 45.479 45.100 0.144 0.000 0.987 336 G HN 0.721 nan 8.290 nan 0.000 0.554 337 L N 0.496 121.812 121.223 0.156 0.000 2.912 337 L HA 0.493 4.909 4.340 0.127 0.000 0.240 337 L C 0.934 177.917 176.870 0.187 0.000 1.262 337 L CA -0.005 54.935 54.840 0.166 0.000 1.058 337 L CB 0.170 42.291 42.059 0.104 0.000 1.383 337 L HN 0.496 nan 8.230 nan 0.000 0.512 338 M N 1.464 121.175 119.600 0.186 0.000 2.060 338 M HA 0.427 4.984 4.480 0.127 0.000 0.342 338 M C -1.571 174.848 176.300 0.198 0.000 1.031 338 M CA -0.311 55.098 55.300 0.182 0.000 0.981 338 M CB 0.965 33.658 32.600 0.154 0.000 1.376 338 M HN -0.142 nan 8.290 nan 0.000 0.397 339 V N 3.196 123.272 119.914 0.270 0.000 2.604 339 V HA 0.860 5.057 4.120 0.127 0.000 0.305 339 V C 0.227 176.493 176.094 0.287 0.000 1.043 339 V CA -0.740 61.728 62.300 0.280 0.000 0.888 339 V CB 2.004 34.042 31.823 0.359 0.000 0.995 339 V HN 0.861 nan 8.190 nan 0.000 0.429 340 G N 3.096 111.999 108.800 0.172 0.000 2.609 340 G HA2 0.606 4.642 3.960 0.127 0.000 0.308 340 G HA3 0.606 4.642 3.960 0.127 0.000 0.308 340 G C -1.585 173.368 174.900 0.089 0.000 1.369 340 G CA -0.528 44.639 45.100 0.111 0.000 0.958 340 G HN 0.591 nan 8.290 nan 0.000 0.499 341 L N 1.759 123.041 121.223 0.097 0.000 2.283 341 L HA 0.522 4.938 4.340 0.127 0.000 0.281 341 L C 0.155 177.029 176.870 0.006 0.000 1.033 341 L CA -0.801 54.074 54.840 0.060 0.000 0.848 341 L CB 1.091 43.238 42.059 0.148 0.000 1.226 341 L HN 0.579 nan 8.230 nan 0.000 0.429 342 E N 4.850 125.044 120.200 -0.010 0.000 2.229 342 E HA 0.388 4.815 4.350 0.127 0.000 0.283 342 E C -1.083 175.501 176.600 -0.027 0.000 1.030 342 E CA -0.439 55.952 56.400 -0.016 0.000 0.836 342 E CB 0.765 30.456 29.700 -0.014 0.000 1.068 342 E HN 0.698 nan 8.360 nan 0.000 0.401 343 L N 3.829 125.038 121.223 -0.024 0.000 2.365 343 L HA 0.361 4.777 4.340 0.127 0.000 0.267 343 L C 1.065 177.928 176.870 -0.012 0.000 1.033 343 L CA -0.768 54.052 54.840 -0.034 0.000 0.802 343 L CB 1.021 43.057 42.059 -0.037 0.000 1.267 343 L HN 0.535 nan 8.230 nan 0.000 0.457 344 K N 0.191 120.585 120.400 -0.011 0.000 2.444 344 K HA 0.062 4.459 4.320 0.127 0.000 0.193 344 K C -0.215 176.399 176.600 0.024 0.000 1.024 344 K CA 0.173 56.461 56.287 0.002 0.000 1.077 344 K CB 0.229 32.727 32.500 -0.004 0.000 0.833 344 K HN 0.591 nan 8.250 nan 0.000 0.517 345 E N -0.263 119.966 120.200 0.047 0.000 2.460 345 E HA 0.287 4.713 4.350 0.127 0.000 0.277 345 E C -1.257 175.406 176.600 0.105 0.000 1.010 345 E CA -1.154 55.293 56.400 0.079 0.000 0.838 345 E CB 0.870 30.642 29.700 0.119 0.000 1.448 345 E HN -0.225 nan 8.360 nan 0.000 0.462 346 K N -0.053 120.405 120.400 0.096 0.000 2.524 346 K HA 0.118 4.515 4.320 0.127 0.000 0.279 346 K C 0.496 177.193 176.600 0.162 0.000 0.993 346 K CA 0.680 57.017 56.287 0.083 0.000 1.030 346 K CB 0.688 33.207 32.500 0.032 0.000 0.891 346 K HN 0.605 nan 8.250 nan 0.000 0.488 347 A N 2.908 125.805 122.820 0.128 0.000 1.984 347 A HA 0.009 4.406 4.320 0.127 0.000 0.214 347 A C 2.174 179.838 177.584 0.134 0.000 1.173 347 A CA 1.132 53.280 52.037 0.185 0.000 0.673 347 A CB -0.365 18.684 19.000 0.083 0.000 0.830 347 A HN 0.831 nan 8.150 nan 0.000 0.453 348 A N 1.094 123.942 122.820 0.046 0.000 1.896 348 A HA -0.167 4.229 4.320 0.127 0.000 0.220 348 A C 0.234 177.791 177.584 -0.045 0.000 1.206 348 A CA 2.320 54.360 52.037 0.005 0.000 0.647 348 A CB -1.884 17.108 19.000 -0.012 0.000 0.828 348 A HN 0.445 nan 8.150 nan 0.000 0.455 349 P HA -0.147 nan 4.420 nan 0.000 0.216 349 P C 0.892 178.028 177.300 -0.273 0.000 1.150 349 P CA 1.298 64.237 63.100 -0.269 0.000 0.837 349 P CB -0.192 31.242 31.700 -0.443 0.000 0.786 350 Y N -1.329 118.986 120.300 0.025 0.000 2.263 350 Y HA -0.046 4.580 4.550 0.127 0.000 0.292 350 Y C 2.287 178.221 175.900 0.056 0.000 1.130 350 Y CA 0.511 58.637 58.100 0.043 0.000 1.179 350 Y CB -0.860 37.622 38.460 0.036 0.000 0.998 350 Y HN -0.128 nan 8.280 nan 0.000 0.532 351 I N -0.297 120.371 120.570 0.163 0.000 2.286 351 I HA -0.306 3.941 4.170 0.127 0.000 0.248 351 I C 2.558 178.743 176.117 0.113 0.000 1.115 351 I CA 1.076 62.451 61.300 0.125 0.000 1.392 351 I CB -0.473 37.580 38.000 0.088 0.000 1.065 351 I HN 0.217 nan 8.210 nan 0.000 0.418 352 A N 0.954 123.805 122.820 0.051 0.000 1.898 352 A HA -0.173 4.223 4.320 0.127 0.000 0.216 352 A C 2.399 180.022 177.584 0.065 0.000 1.181 352 A CA 1.294 53.343 52.037 0.019 0.000 0.620 352 A CB -0.493 18.479 19.000 -0.047 0.000 0.819 352 A HN 0.299 nan 8.150 nan 0.000 0.442 353 R N -0.565 119.983 120.500 0.080 0.000 2.096 353 R HA -0.019 4.398 4.340 0.127 0.000 0.235 353 R C 2.036 178.458 176.300 0.203 0.000 1.127 353 R CA 1.262 57.433 56.100 0.119 0.000 0.968 353 R CB -0.541 29.844 30.300 0.143 0.000 0.861 353 R HN 0.492 nan 8.270 nan 0.000 0.440 354 L N 0.643 122.010 121.223 0.240 0.000 2.042 354 L HA -0.224 4.192 4.340 0.127 0.000 0.210 354 L C 2.691 179.714 176.870 0.256 0.000 1.076 354 L CA 1.542 56.556 54.840 0.289 0.000 0.749 354 L CB -0.417 41.784 42.059 0.236 0.000 0.893 354 L HN 0.327 nan 8.230 nan 0.000 0.432 355 E N 0.496 120.826 120.200 0.216 0.000 2.028 355 E HA -0.225 4.201 4.350 0.127 0.000 0.191 355 E C 2.155 178.880 176.600 0.207 0.000 0.988 355 E CA 1.196 57.745 56.400 0.248 0.000 0.799 355 E CB 0.131 29.974 29.700 0.237 0.000 0.755 355 E HN 0.394 nan 8.360 nan 0.000 0.447 356 K N 0.120 120.597 120.400 0.129 0.000 2.062 356 K HA -0.098 4.299 4.320 0.127 0.000 0.205 356 K C 2.059 178.650 176.600 -0.016 0.000 1.051 356 K CA 1.535 57.863 56.287 0.067 0.000 0.941 356 K CB 0.029 32.554 32.500 0.042 0.000 0.719 356 K HN 0.180 nan 8.250 nan 0.000 0.440 357 E N -0.710 119.451 120.200 -0.065 0.000 2.400 357 E HA 0.006 4.433 4.350 0.127 0.000 0.195 357 E C 0.922 177.182 176.600 -0.567 0.000 1.012 357 E CA 0.461 56.686 56.400 -0.293 0.000 0.875 357 E CB 0.441 29.935 29.700 -0.343 0.000 0.859 357 E HN 0.380 nan 8.360 nan 0.000 0.498 358 H N -1.163 117.922 119.070 0.025 0.000 3.398 358 H HA 0.249 4.881 4.556 0.127 0.000 0.260 358 H C 0.513 175.822 175.328 -0.032 0.000 1.189 358 H CA 0.655 56.707 56.048 0.007 0.000 1.145 358 H CB 0.970 30.760 29.762 0.046 0.000 1.599 358 H HN 0.045 nan 8.280 nan 0.000 0.615 359 R N 0.831 121.343 120.500 0.020 0.000 3.422 359 R HA -0.124 4.292 4.340 0.127 0.000 0.267 359 R C -0.603 175.778 176.300 0.135 0.000 1.074 359 R CA 0.935 56.961 56.100 -0.124 0.000 0.718 359 R CB -3.397 26.575 30.300 -0.547 0.000 1.157 359 R HN 0.075 nan 8.270 nan 0.000 0.440 360 V N 1.009 121.068 119.914 0.241 0.000 2.448 360 V HA 0.669 4.866 4.120 0.127 0.000 0.295 360 V C 0.409 176.651 176.094 0.247 0.000 1.025 360 V CA -0.806 61.633 62.300 0.231 0.000 0.859 360 V CB 2.013 33.964 31.823 0.214 0.000 0.988 360 V HN 0.472 nan 8.190 nan 0.000 0.431 361 L N 4.951 126.298 121.223 0.207 0.000 2.272 361 L HA 0.888 5.305 4.340 0.127 0.000 0.289 361 L C 0.266 177.216 176.870 0.134 0.000 1.032 361 L CA -0.121 54.804 54.840 0.142 0.000 0.810 361 L CB 1.379 43.467 42.059 0.047 0.000 1.205 361 L HN 0.756 nan 8.230 nan 0.000 0.422 362 A N 4.164 127.045 122.820 0.103 0.000 2.530 362 A HA 0.939 5.336 4.320 0.127 0.000 0.288 362 A C -0.958 176.623 177.584 -0.005 0.000 1.172 362 A CA -0.596 51.449 52.037 0.012 0.000 0.733 362 A CB 1.639 20.569 19.000 -0.116 0.000 1.320 362 A HN 0.592 nan 8.150 nan 0.000 0.419 363 L N -1.109 120.064 121.223 -0.083 0.000 2.267 363 L HA 0.845 5.261 4.340 0.127 0.000 0.264 363 L C 0.671 177.485 176.870 -0.094 0.000 1.021 363 L CA -0.774 54.045 54.840 -0.035 0.000 0.861 363 L CB 1.362 43.420 42.059 -0.002 0.000 1.443 363 L HN 0.971 nan 8.230 nan 0.000 0.475 364 Q N -0.231 119.533 119.800 -0.061 0.000 2.378 364 Q HA 0.832 5.249 4.340 0.127 0.000 0.276 364 Q C -0.691 175.263 176.000 -0.076 0.000 1.083 364 Q CA -0.331 55.434 55.803 -0.063 0.000 0.856 364 Q CB 1.983 30.705 28.738 -0.026 0.000 1.383 364 Q HN 0.797 nan 8.270 nan 0.000 0.458 365 A N -0.043 122.739 122.820 -0.064 0.000 3.474 365 A HA 0.727 5.123 4.320 0.127 0.000 0.251 365 A C 0.458 178.014 177.584 -0.047 0.000 1.062 365 A CA 0.464 52.464 52.037 -0.062 0.000 0.945 365 A CB -0.347 18.623 19.000 -0.050 0.000 1.296 365 A HN 2.545 nan 8.150 nan 0.000 0.592 366 G N 1.379 110.153 108.800 -0.044 0.000 2.587 366 G HA2 0.084 4.121 3.960 0.127 0.000 0.686 366 G HA3 0.084 4.121 3.960 0.127 0.000 0.686 366 G C -1.587 173.301 174.900 -0.021 0.000 1.236 366 G CA -0.133 44.947 45.100 -0.033 0.000 0.820 366 G HN 0.333 nan 8.290 nan 0.000 0.645 367 P HA -0.098 nan 4.420 nan 0.000 0.221 367 P C 1.439 178.746 177.300 0.012 0.000 1.145 367 P CA 2.357 65.457 63.100 -0.001 0.000 0.795 367 P CB -0.034 31.665 31.700 -0.002 0.000 0.775 368 T N -4.234 110.324 114.554 0.007 0.000 3.054 368 T HA 0.256 4.682 4.350 0.127 0.000 0.255 368 T C 0.454 175.159 174.700 0.007 0.000 1.035 368 T CA -0.283 61.828 62.100 0.018 0.000 0.941 368 T CB -0.300 68.576 68.868 0.012 0.000 1.026 368 T HN -0.194 nan 8.240 nan 0.000 0.533 369 V N 2.219 122.128 119.914 -0.008 0.000 2.459 369 V HA 0.495 4.691 4.120 0.127 0.000 0.295 369 V C -0.163 175.897 176.094 -0.057 0.000 1.029 369 V CA -1.175 61.110 62.300 -0.025 0.000 0.874 369 V CB 1.715 33.521 31.823 -0.027 0.000 0.985 369 V HN 0.422 nan 8.190 nan 0.000 0.438 370 I N 5.182 125.697 120.570 -0.091 0.000 2.315 370 I HA 0.466 4.713 4.170 0.127 0.000 0.291 370 I C 0.363 176.256 176.117 -0.372 0.000 1.006 370 I CA -0.229 60.932 61.300 -0.232 0.000 1.265 370 I CB 0.954 38.803 38.000 -0.253 0.000 1.387 370 I HN 0.598 nan 8.210 nan 0.000 0.475 371 R N 6.476 126.751 120.500 -0.376 0.000 2.407 371 R HA 0.575 4.992 4.340 0.127 0.000 0.303 371 R C -1.723 174.333 176.300 -0.407 0.000 0.981 371 R CA -0.396 55.547 56.100 -0.261 0.000 0.905 371 R CB 1.044 31.290 30.300 -0.091 0.000 1.099 371 R HN 0.331 nan 8.270 nan 0.000 0.459 372 F N 4.965 124.995 119.950 0.133 0.000 2.467 372 F HA 0.411 5.013 4.527 0.126 0.000 0.336 372 F C -0.059 175.823 175.800 0.138 0.000 1.123 372 F CA -0.744 57.356 58.000 0.167 0.000 0.964 372 F CB 1.774 40.954 39.000 0.299 0.000 1.136 372 F HN 0.272 nan 8.300 nan 0.000 0.447 373 L N 5.321 126.697 121.223 0.256 0.000 2.725 373 L HA 0.282 4.698 4.340 0.127 0.000 0.270 373 L C -2.493 174.451 176.870 0.123 0.000 1.422 373 L CA -1.573 53.371 54.840 0.174 0.000 0.770 373 L CB 0.765 42.910 42.059 0.143 0.000 1.081 373 L HN 0.294 nan 8.230 nan 0.000 0.527 374 P HA 0.225 nan 4.420 nan 0.000 0.272 374 P C -2.601 174.700 177.300 0.003 0.000 1.230 374 P CA -1.370 61.754 63.100 0.041 0.000 0.788 374 P CB 0.151 31.844 31.700 -0.010 0.000 0.949 375 P HA 0.087 nan 4.420 nan 0.000 0.267 375 P C 1.038 178.321 177.300 -0.028 0.000 1.200 375 P CA 0.280 63.344 63.100 -0.060 0.000 0.772 375 P CB 0.200 31.833 31.700 -0.113 0.000 0.855 376 L N 2.363 123.581 121.223 -0.008 0.000 2.549 376 L HA -0.074 4.342 4.340 0.127 0.000 0.229 376 L C 1.589 178.455 176.870 -0.006 0.000 1.158 376 L CA 0.721 55.565 54.840 0.006 0.000 0.842 376 L CB -0.655 41.423 42.059 0.032 0.000 0.952 376 L HN 0.300 nan 8.230 nan 0.000 0.452 377 V N -3.244 116.664 119.914 -0.010 0.000 3.596 377 V HA 0.181 4.377 4.120 0.127 0.000 0.289 377 V C 1.053 177.132 176.094 -0.026 0.000 1.336 377 V CA -0.462 61.834 62.300 -0.007 0.000 1.137 377 V CB -0.470 31.359 31.823 0.010 0.000 0.966 377 V HN 0.201 nan 8.190 nan 0.000 0.428 378 I N 1.986 122.532 120.570 -0.039 0.000 2.815 378 I HA 0.068 4.314 4.170 0.127 0.000 0.291 378 I C 0.764 176.843 176.117 -0.063 0.000 1.209 378 I CA 0.275 61.543 61.300 -0.052 0.000 1.431 378 I CB 0.574 38.529 38.000 -0.074 0.000 1.351 378 I HN 0.410 nan 8.210 nan 0.000 0.585 379 E N 6.598 126.764 120.200 -0.058 0.000 2.373 379 E HA -0.019 4.408 4.350 0.127 0.000 0.267 379 E C 0.634 177.183 176.600 -0.086 0.000 1.032 379 E CA -0.203 56.156 56.400 -0.068 0.000 0.889 379 E CB 1.185 30.855 29.700 -0.050 0.000 0.984 379 E HN 0.518 nan 8.360 nan 0.000 0.425 380 K N 2.831 123.151 120.400 -0.133 0.000 2.103 380 K HA -0.264 4.132 4.320 0.127 0.000 0.207 380 K C 2.129 178.677 176.600 -0.086 0.000 1.048 380 K CA 1.917 58.080 56.287 -0.207 0.000 0.930 380 K CB 0.005 32.263 32.500 -0.403 0.000 0.716 380 K HN 0.603 nan 8.250 nan 0.000 0.444 381 E N 1.214 121.374 120.200 -0.067 0.000 2.153 381 E HA -0.222 4.205 4.350 0.127 0.000 0.194 381 E C 1.586 178.198 176.600 0.020 0.000 0.988 381 E CA 1.808 58.203 56.400 -0.009 0.000 0.811 381 E CB -0.586 29.101 29.700 -0.022 0.000 0.746 381 E HN 0.434 nan 8.360 nan 0.000 0.466 382 D N -0.244 120.153 120.400 -0.006 0.000 2.162 382 D HA 0.036 4.753 4.640 0.127 0.000 0.203 382 D C 2.060 178.355 176.300 -0.008 0.000 0.967 382 D CA 0.446 54.440 54.000 -0.010 0.000 0.840 382 D CB -0.036 40.744 40.800 -0.034 0.000 0.972 382 D HN 0.417 nan 8.370 nan 0.000 0.482 383 L N 0.863 122.078 121.223 -0.014 0.000 2.141 383 L HA -0.153 4.263 4.340 0.127 0.000 0.209 383 L C 2.778 179.731 176.870 0.138 0.000 1.094 383 L CA 1.578 56.373 54.840 -0.075 0.000 0.763 383 L CB -0.590 41.433 42.059 -0.061 0.000 0.908 383 L HN 0.067 nan 8.230 nan 0.000 0.437 384 E N 0.717 121.077 120.200 0.266 0.000 2.077 384 E HA -0.237 4.190 4.350 0.127 0.000 0.193 384 E C 2.199 178.867 176.600 0.112 0.000 0.989 384 E CA 1.376 57.931 56.400 0.258 0.000 0.800 384 E CB -0.573 29.282 29.700 0.260 0.000 0.746 384 E HN 0.493 nan 8.360 nan 0.000 0.452 385 R N -0.248 120.297 120.500 0.074 0.000 2.120 385 R HA -0.047 4.369 4.340 0.127 0.000 0.234 385 R C 2.542 178.860 176.300 0.029 0.000 1.123 385 R CA 1.285 57.409 56.100 0.041 0.000 0.975 385 R CB -0.473 29.845 30.300 0.030 0.000 0.866 385 R HN 0.377 nan 8.270 nan 0.000 0.446 386 V N 0.470 120.411 119.914 0.045 0.000 2.358 386 V HA -0.197 3.999 4.120 0.127 0.000 0.246 386 V C 2.361 178.482 176.094 0.046 0.000 1.047 386 V CA 1.480 63.819 62.300 0.066 0.000 1.035 386 V CB -0.254 31.609 31.823 0.067 0.000 0.658 386 V HN 0.103 nan 8.190 nan 0.000 0.452 387 V N 0.213 120.158 119.914 0.051 0.000 2.287 387 V HA -0.276 3.920 4.120 0.127 0.000 0.248 387 V C 2.585 178.639 176.094 -0.067 0.000 1.053 387 V CA 2.338 64.611 62.300 -0.045 0.000 1.027 387 V CB -0.658 31.111 31.823 -0.089 0.000 0.646 387 V HN 0.623 nan 8.190 nan 0.000 0.447 388 E N 0.828 121.000 120.200 -0.046 0.000 2.110 388 E HA -0.157 4.269 4.350 0.127 0.000 0.193 388 E C 2.075 178.583 176.600 -0.153 0.000 0.988 388 E CA 1.640 58.000 56.400 -0.067 0.000 0.804 388 E CB -0.476 29.208 29.700 -0.027 0.000 0.745 388 E HN 0.515 nan 8.360 nan 0.000 0.458 389 A N -0.006 122.688 122.820 -0.210 0.000 1.898 389 A HA -0.093 4.303 4.320 0.127 0.000 0.216 389 A C 2.490 179.874 177.584 -0.333 0.000 1.181 389 A CA 1.496 53.219 52.037 -0.525 0.000 0.620 389 A CB -0.666 18.131 19.000 -0.337 0.000 0.819 389 A HN 0.192 nan 8.150 nan 0.000 0.442 390 V N 0.149 119.996 119.914 -0.113 0.000 2.343 390 V HA -0.240 3.956 4.120 0.127 0.000 0.247 390 V C 2.645 178.693 176.094 -0.076 0.000 1.051 390 V CA 2.188 64.467 62.300 -0.035 0.000 1.036 390 V CB -0.804 31.030 31.823 0.017 0.000 0.654 390 V HN 0.651 nan 8.190 nan 0.000 0.451 391 R N 0.256 120.699 120.500 -0.095 0.000 2.083 391 R HA -0.191 4.225 4.340 0.127 0.000 0.237 391 R C 2.326 178.595 176.300 -0.052 0.000 1.137 391 R CA 1.825 57.877 56.100 -0.079 0.000 0.951 391 R CB -0.467 29.790 30.300 -0.071 0.000 0.851 391 R HN 0.480 nan 8.270 nan 0.000 0.434 392 A N 0.760 123.540 122.820 -0.067 0.000 1.865 392 A HA -0.159 4.237 4.320 0.127 0.000 0.217 392 A C 2.282 179.922 177.584 0.092 0.000 1.191 392 A CA 2.029 54.074 52.037 0.013 0.000 0.623 392 A CB -0.954 18.057 19.000 0.018 0.000 0.826 392 A HN 0.383 nan 8.150 nan 0.000 0.444 393 V N -2.155 117.820 119.914 0.101 0.000 2.626 393 V HA -0.105 4.092 4.120 0.127 0.000 0.252 393 V C 2.100 178.319 176.094 0.208 0.000 1.067 393 V CA 1.919 64.350 62.300 0.219 0.000 1.081 393 V CB -0.779 31.216 31.823 0.288 0.000 0.686 393 V HN 0.436 nan 8.190 nan 0.000 0.468 394 L N 0.657 121.890 121.223 0.018 0.000 2.341 394 L HA 0.346 4.762 4.340 0.127 0.000 0.214 394 L C 2.090 178.952 176.870 -0.012 0.000 1.115 394 L CA 0.453 55.218 54.840 -0.124 0.000 0.820 394 L CB -0.656 41.260 42.059 -0.237 0.000 0.944 394 L HN 0.446 nan 8.230 nan 0.000 0.452 395 A N 0.000 122.833 122.820 0.022 0.000 2.254 395 A HA 0.000 4.396 4.320 0.127 0.000 0.244 395 A CA 0.000 52.054 52.037 0.029 0.000 0.836 395 A CB 0.000 19.020 19.000 0.034 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486