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 4gpd_1_2 DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL SCGAQVVAVN DPFIALEYMV YMFKYDSTHG DATA SEQUENCE VFKGEVKMED GALVVDGKKI TVFNEMKPEN IPWSKAGAEY IVESTGVFTT DATA SEQUENCE IEKASAHFKG GAKKVVISAP SADAPMFVCG VNLEKYSKDM TVVSNASCTT DATA SEQUENCE NCLAPVAKVL HENFEIVEGL MTTVHAVTAT QKTVDGPSAK DWRGGRGAAQ DATA SEQUENCE NIIPSSTGAA KAVGKVIPEL DGKLTGMAFR VPTPDVSVVD LTVRLGKECS DATA SEQUENCE YDDIKAAMKT ASEGPLQGFL GYTEDDVVSS DFIGDNRSSI FDAKAGIQLS DATA SEQUENCE KTFVKVVSWY DNEFGYSQRV IDLLKHMQKV DSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 2 K N 1.978 122.384 120.400 0.010 0.000 2.582 2 K HA 0.465 4.786 4.320 0.001 0.000 0.259 2 K C -1.126 175.511 176.600 0.062 0.000 0.973 2 K CA -0.390 55.931 56.287 0.056 0.000 0.880 2 K CB 1.157 33.712 32.500 0.091 0.000 1.310 2 K HN 0.596 nan 8.250 nan 0.000 0.443 3 I N -0.182 120.414 120.570 0.044 0.000 3.814 3 I HA 0.762 4.933 4.170 0.001 0.000 0.268 3 I C 0.174 176.290 176.117 -0.001 0.000 1.133 3 I CA -1.358 59.953 61.300 0.018 0.000 1.236 3 I CB 2.209 40.207 38.000 -0.004 0.000 1.379 3 I HN 0.688 nan 8.210 nan 0.000 0.463 4 G N 1.085 109.866 108.800 -0.032 0.000 2.433 4 G HA2 0.520 4.481 3.960 0.001 0.000 0.306 4 G HA3 0.520 4.481 3.960 0.001 0.000 0.306 4 G C -1.720 173.193 174.900 0.021 0.000 1.627 4 G CA -0.508 44.587 45.100 -0.008 0.000 0.893 4 G HN 0.373 nan 8.290 nan 0.000 0.648 5 I N 1.763 122.452 120.570 0.198 0.000 2.521 5 I HA 0.198 4.368 4.170 0.001 0.000 0.277 5 I C -0.142 176.162 176.117 0.313 0.000 1.054 5 I CA -0.830 60.588 61.300 0.197 0.000 1.117 5 I CB 1.833 39.926 38.000 0.155 0.000 1.217 5 I HN 0.452 nan 8.210 nan 0.000 0.469 6 N N 5.686 124.603 118.700 0.362 0.000 2.406 6 N HA 0.474 5.215 4.740 0.001 0.000 0.265 6 N C 0.344 176.005 175.510 0.252 0.000 1.203 6 N CA 1.231 54.526 53.050 0.408 0.000 0.945 6 N CB 0.501 39.340 38.487 0.587 0.000 1.165 6 N HN 0.869 nan 8.380 nan 0.000 0.485 7 G N 2.834 111.735 108.800 0.168 0.000 2.757 7 G HA2 -0.030 3.930 3.960 0.001 0.000 0.638 7 G HA3 -0.030 3.930 3.960 0.001 0.000 0.638 7 G C -0.696 174.323 174.900 0.199 0.000 1.344 7 G CA -0.288 44.868 45.100 0.094 0.000 0.855 7 G HN 1.361 nan 8.290 nan 0.000 0.537 8 F N -1.132 118.852 119.950 0.057 0.000 3.362 8 F HA 0.577 5.105 4.527 0.001 0.000 0.360 8 F C 0.327 176.146 175.800 0.033 0.000 1.163 8 F CA -0.220 57.799 58.000 0.033 0.000 1.359 8 F CB 0.118 39.112 39.000 -0.010 0.000 1.735 8 F HN 1.400 nan 8.300 nan 0.000 0.763 9 G N 2.988 111.967 108.800 0.299 0.000 3.135 9 G HA2 0.361 4.322 3.960 0.001 0.000 0.159 9 G HA3 0.361 4.322 3.960 0.001 0.000 0.159 9 G C 0.354 175.318 174.900 0.107 0.000 1.244 9 G CA -0.708 44.506 45.100 0.189 0.000 0.965 9 G HN 0.443 nan 8.290 nan 0.000 0.599 10 R N -0.392 120.167 120.500 0.098 0.000 2.171 10 R HA -0.150 4.191 4.340 0.001 0.000 0.232 10 R C 2.549 178.918 176.300 0.115 0.000 1.116 10 R CA 1.766 57.923 56.100 0.096 0.000 0.901 10 R CB -1.369 28.993 30.300 0.103 0.000 0.850 10 R HN 0.467 nan 8.270 nan 0.000 0.431 11 I N -0.492 120.163 120.570 0.141 0.000 2.226 11 I HA -0.077 4.094 4.170 0.001 0.000 0.245 11 I C 2.454 178.652 176.117 0.135 0.000 1.100 11 I CA 1.574 62.974 61.300 0.167 0.000 1.374 11 I CB -1.782 36.343 38.000 0.208 0.000 1.057 11 I HN 0.262 nan 8.210 nan 0.000 0.413 12 G N 0.891 109.778 108.800 0.145 0.000 2.469 12 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 12 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 12 G C 1.892 176.807 174.900 0.025 0.000 1.136 12 G CA 0.939 46.139 45.100 0.166 0.000 0.759 12 G HN 0.349 nan 8.290 nan 0.000 0.562 13 R N -0.401 120.034 120.500 -0.107 0.000 2.072 13 R HA 0.060 4.401 4.340 0.001 0.000 0.221 13 R C 2.456 178.690 176.300 -0.110 0.000 1.166 13 R CA 1.035 56.949 56.100 -0.310 0.000 0.917 13 R CB -0.759 29.349 30.300 -0.320 0.000 0.815 13 R HN 0.190 nan 8.270 nan 0.000 0.444 14 L N 1.184 122.427 121.223 0.033 0.000 2.357 14 L HA -0.138 4.203 4.340 0.001 0.000 0.220 14 L C 2.256 179.174 176.870 0.079 0.000 1.123 14 L CA 1.326 56.246 54.840 0.135 0.000 0.782 14 L CB -1.470 40.743 42.059 0.257 0.000 0.910 14 L HN 0.075 nan 8.230 nan 0.000 0.442 15 V N -0.646 119.287 119.914 0.033 0.000 2.379 15 V HA -0.192 3.929 4.120 0.001 0.000 0.245 15 V C 2.524 178.589 176.094 -0.048 0.000 1.044 15 V CA 0.975 63.278 62.300 0.005 0.000 1.036 15 V CB -0.121 31.726 31.823 0.040 0.000 0.664 15 V HN 0.275 nan 8.190 nan 0.000 0.453 16 L N -0.421 120.729 121.223 -0.123 0.000 1.948 16 L HA -0.166 4.174 4.340 0.001 0.000 0.212 16 L C 2.729 179.502 176.870 -0.162 0.000 1.074 16 L CA 1.772 56.472 54.840 -0.233 0.000 0.753 16 L CB -0.430 41.286 42.059 -0.572 0.000 0.888 16 L HN 0.124 nan 8.230 nan 0.000 0.432 17 R N -0.786 119.634 120.500 -0.132 0.000 2.267 17 R HA -0.279 4.062 4.340 0.001 0.000 0.259 17 R C 1.968 178.275 176.300 0.012 0.000 1.192 17 R CA 1.327 57.460 56.100 0.055 0.000 1.013 17 R CB -0.352 30.030 30.300 0.137 0.000 0.877 17 R HN 0.545 nan 8.270 nan 0.000 0.474 18 A N 0.290 123.101 122.820 -0.015 0.000 1.835 18 A HA 0.021 4.342 4.320 0.001 0.000 0.213 18 A C 2.295 179.852 177.584 -0.046 0.000 1.210 18 A CA 1.108 53.116 52.037 -0.048 0.000 0.605 18 A CB -0.958 18.002 19.000 -0.065 0.000 0.860 18 A HN 0.370 nan 8.150 nan 0.000 0.447 19 A N -0.038 122.756 122.820 -0.044 0.000 1.923 19 A HA -0.274 4.047 4.320 0.001 0.000 0.222 19 A C 2.186 179.768 177.584 -0.005 0.000 1.258 19 A CA 2.086 54.103 52.037 -0.033 0.000 0.670 19 A CB -1.040 17.941 19.000 -0.032 0.000 0.834 19 A HN 0.517 nan 8.150 nan 0.000 0.470 20 L N -0.859 120.382 121.223 0.030 0.000 2.131 20 L HA -0.126 4.215 4.340 0.001 0.000 0.210 20 L C 2.768 179.692 176.870 0.090 0.000 1.092 20 L CA 1.472 56.365 54.840 0.088 0.000 0.759 20 L CB -0.271 41.897 42.059 0.182 0.000 0.903 20 L HN 0.546 nan 8.230 nan 0.000 0.435 21 S N -1.736 114.002 115.700 0.062 0.000 2.527 21 S HA -0.045 4.426 4.470 0.001 0.000 0.222 21 S C 1.533 176.135 174.600 0.003 0.000 0.985 21 S CA 0.087 58.315 58.200 0.047 0.000 0.921 21 S CB -0.093 63.127 63.200 0.033 0.000 0.772 21 S HN 0.415 nan 8.310 nan 0.000 0.529 22 C N -0.353 118.940 119.300 -0.012 0.000 3.138 22 C HA 0.706 5.167 4.460 0.001 0.000 0.102 22 C C 1.899 176.880 174.990 -0.015 0.000 2.453 22 C CA 0.203 59.203 59.018 -0.030 0.000 1.627 22 C CB -0.510 27.198 27.740 -0.054 0.000 2.379 22 C HN 0.536 nan 8.230 nan 0.000 0.271 23 G N -0.534 108.253 108.800 -0.022 0.000 5.580 23 G HA2 0.515 4.476 3.960 0.001 0.000 0.197 23 G HA3 0.515 4.476 3.960 0.001 0.000 0.197 23 G C -0.355 174.528 174.900 -0.028 0.000 0.741 23 G CA 0.719 45.808 45.100 -0.017 0.000 0.692 23 G HN 0.852 nan 8.290 nan 0.000 0.300 24 A N -0.044 122.759 122.820 -0.029 0.000 2.302 24 A HA 0.797 5.118 4.320 0.001 0.000 0.285 24 A C 0.061 177.635 177.584 -0.018 0.000 1.105 24 A CA -0.414 51.599 52.037 -0.040 0.000 0.816 24 A CB 1.126 20.095 19.000 -0.052 0.000 1.067 24 A HN 0.291 nan 8.150 nan 0.000 0.489 25 Q N 0.537 120.325 119.800 -0.020 0.000 2.274 25 Q HA 0.426 4.767 4.340 0.001 0.000 0.256 25 Q C 0.650 176.657 176.000 0.013 0.000 0.927 25 Q CA 0.023 55.826 55.803 0.001 0.000 0.939 25 Q CB 1.339 30.079 28.738 0.003 0.000 1.201 25 Q HN 0.946 nan 8.270 nan 0.000 0.426 26 V N 2.921 122.850 119.914 0.027 0.000 2.154 26 V HA 0.190 4.311 4.120 0.001 0.000 0.140 26 V C 0.911 177.033 176.094 0.047 0.000 0.782 26 V CA 0.947 63.266 62.300 0.032 0.000 1.259 26 V CB -0.732 31.116 31.823 0.041 0.000 0.757 26 V HN 0.806 nan 8.190 nan 0.000 0.439 27 V N -2.269 117.682 119.914 0.061 0.000 5.535 27 V HA 0.490 4.611 4.120 0.001 0.000 0.082 27 V C -0.400 175.777 176.094 0.138 0.000 0.983 27 V CA 0.581 62.944 62.300 0.106 0.000 2.105 27 V CB -0.011 31.874 31.823 0.104 0.000 0.687 27 V HN 2.460 nan 8.190 nan 0.000 0.618 28 A N -0.571 122.366 122.820 0.195 0.000 2.594 28 A HA 0.793 5.113 4.320 0.001 0.000 0.296 28 A C -1.737 176.001 177.584 0.257 0.000 1.056 28 A CA 0.272 52.431 52.037 0.204 0.000 0.693 28 A CB 1.837 21.164 19.000 0.545 0.000 1.278 28 A HN 1.360 nan 8.150 nan 0.000 0.408 29 V N 1.550 121.539 119.914 0.125 0.000 2.914 29 V HA 0.697 4.818 4.120 0.001 0.000 0.314 29 V C -0.439 175.712 176.094 0.094 0.000 1.084 29 V CA -0.244 62.128 62.300 0.120 0.000 0.963 29 V CB 2.193 34.011 31.823 -0.008 0.000 1.025 29 V HN 1.125 nan 8.190 nan 0.000 0.432 30 N N 0.845 119.597 118.700 0.087 0.000 2.732 30 N HA 0.269 5.010 4.740 0.001 0.000 0.247 30 N C -1.964 173.516 175.510 -0.049 0.000 1.305 30 N CA -0.586 52.488 53.050 0.040 0.000 0.762 30 N CB 1.480 39.999 38.487 0.054 0.000 1.361 30 N HN 0.507 nan 8.380 nan 0.000 0.545 31 D N 3.058 123.354 120.400 -0.174 0.000 2.440 31 D HA 0.303 4.944 4.640 0.001 0.000 0.252 31 D C -2.370 173.747 176.300 -0.306 0.000 1.180 31 D CA -1.634 52.224 54.000 -0.237 0.000 0.894 31 D CB 2.252 42.867 40.800 -0.309 0.000 1.111 31 D HN 0.330 nan 8.370 nan 0.000 0.544 32 P HA -0.072 nan 4.420 nan 0.000 0.270 32 P C 0.423 177.311 177.300 -0.687 0.000 1.216 32 P CA 0.229 62.826 63.100 -0.838 0.000 0.788 32 P CB 0.428 31.252 31.700 -1.460 0.000 0.883 33 F N -3.622 116.335 119.950 0.013 0.000 2.656 33 F HA -0.242 4.285 4.527 0.001 0.000 0.381 33 F C 0.835 176.670 175.800 0.059 0.000 0.603 33 F CA 0.158 58.180 58.000 0.038 0.000 1.335 33 F CB -1.484 37.530 39.000 0.022 0.000 1.836 33 F HN 0.298 nan 8.300 nan 0.000 0.290 34 I N 0.107 120.761 120.570 0.141 0.000 2.563 34 I HA 0.760 4.931 4.170 0.001 0.000 0.285 34 I C 0.193 176.353 176.117 0.071 0.000 1.123 34 I CA -0.437 60.929 61.300 0.111 0.000 1.059 34 I CB 1.225 39.189 38.000 -0.060 0.000 1.229 34 I HN 0.091 nan 8.210 nan 0.000 0.442 35 A N 5.108 128.037 122.820 0.183 0.000 2.504 35 A HA 0.091 4.412 4.320 0.001 0.000 0.242 35 A C 0.905 178.553 177.584 0.107 0.000 1.100 35 A CA 0.322 52.441 52.037 0.136 0.000 0.786 35 A CB 0.151 19.258 19.000 0.179 0.000 1.050 35 A HN 0.989 nan 8.150 nan 0.000 0.512 36 L N 0.270 121.540 121.223 0.078 0.000 2.005 36 L HA -0.112 4.229 4.340 0.001 0.000 0.207 36 L C 2.333 179.296 176.870 0.155 0.000 1.072 36 L CA 2.904 57.788 54.840 0.073 0.000 0.744 36 L CB -1.433 40.650 42.059 0.041 0.000 0.895 36 L HN 0.900 nan 8.230 nan 0.000 0.433 37 E N -1.561 118.740 120.200 0.168 0.000 2.160 37 E HA -0.317 4.034 4.350 0.001 0.000 0.195 37 E C 2.088 178.887 176.600 0.332 0.000 0.991 37 E CA 1.812 58.336 56.400 0.206 0.000 0.810 37 E CB -1.138 28.649 29.700 0.145 0.000 0.742 37 E HN 0.579 nan 8.360 nan 0.000 0.466 38 Y N 1.051 121.462 120.300 0.186 0.000 2.337 38 Y HA 0.113 4.664 4.550 0.001 0.000 0.293 38 Y C 1.883 178.000 175.900 0.363 0.000 1.123 38 Y CA 0.755 59.018 58.100 0.271 0.000 1.201 38 Y CB -0.314 38.270 38.460 0.206 0.000 1.011 38 Y HN 0.019 nan 8.280 nan 0.000 0.545 39 M N -0.711 119.107 119.600 0.362 0.000 2.180 39 M HA -0.261 4.220 4.480 0.001 0.000 0.260 39 M C 2.411 178.971 176.300 0.434 0.000 1.071 39 M CA 2.668 58.253 55.300 0.475 0.000 1.096 39 M CB -1.071 31.794 32.600 0.442 0.000 1.276 39 M HN 0.197 nan 8.290 nan 0.000 0.426 40 V N -0.295 119.846 119.914 0.379 0.000 2.233 40 V HA -0.361 3.760 4.120 0.001 0.000 0.252 40 V C 2.127 178.427 176.094 0.344 0.000 1.063 40 V CA 2.654 65.161 62.300 0.345 0.000 1.032 40 V CB -1.218 30.774 31.823 0.281 0.000 0.645 40 V HN 0.613 nan 8.190 nan 0.000 0.446 41 Y N 0.390 120.876 120.300 0.311 0.000 2.207 41 Y HA -0.203 4.348 4.550 0.001 0.000 0.287 41 Y C 2.504 178.618 175.900 0.357 0.000 1.156 41 Y CA 2.660 60.977 58.100 0.362 0.000 1.182 41 Y CB -0.242 38.428 38.460 0.350 0.000 0.979 41 Y HN 0.381 nan 8.280 nan 0.000 0.521 42 M N -1.493 118.174 119.600 0.112 0.000 2.447 42 M HA -0.032 4.449 4.480 0.001 0.000 0.264 42 M C 1.769 178.024 176.300 -0.075 0.000 1.095 42 M CA 1.180 56.440 55.300 -0.066 0.000 1.125 42 M CB -0.137 32.477 32.600 0.023 0.000 1.389 42 M HN 0.446 nan 8.290 nan 0.000 0.459 43 F N 0.946 120.787 119.950 -0.183 0.000 2.262 43 F HA -0.065 4.463 4.527 0.001 0.000 0.292 43 F C 2.280 177.974 175.800 -0.177 0.000 1.081 43 F CA 0.679 58.522 58.000 -0.261 0.000 1.355 43 F CB -0.005 38.852 39.000 -0.238 0.000 1.069 43 F HN -0.015 nan 8.300 nan 0.000 0.506 44 K N -0.196 120.037 120.400 -0.278 0.000 2.459 44 K HA -0.079 4.242 4.320 0.001 0.000 0.193 44 K C -0.981 175.337 176.600 -0.470 0.000 1.030 44 K CA 0.478 56.499 56.287 -0.443 0.000 1.026 44 K CB -0.739 31.584 32.500 -0.295 0.000 0.809 44 K HN 0.263 nan 8.250 nan 0.000 0.504 45 Y N 0.881 121.004 120.300 -0.294 0.000 2.360 45 Y HA 0.391 4.942 4.550 0.001 0.000 0.337 45 Y C -0.996 174.774 175.900 -0.216 0.000 1.039 45 Y CA -1.060 56.887 58.100 -0.255 0.000 1.109 45 Y CB 1.812 40.013 38.460 -0.432 0.000 1.201 45 Y HN 0.068 nan 8.280 nan 0.000 0.458 46 D N 0.119 120.536 120.400 0.028 0.000 2.688 46 D HA 0.250 4.891 4.640 0.001 0.000 0.210 46 D C 0.022 176.294 176.300 -0.046 0.000 1.333 46 D CA -0.103 53.874 54.000 -0.038 0.000 0.920 46 D CB 1.307 42.066 40.800 -0.068 0.000 1.554 46 D HN 0.453 nan 8.370 nan 0.000 0.579 47 S N 0.948 116.618 115.700 -0.051 0.000 2.392 47 S HA -0.273 4.198 4.470 0.001 0.000 0.225 47 S C 2.097 176.621 174.600 -0.127 0.000 1.041 47 S CA 2.084 60.246 58.200 -0.062 0.000 1.100 47 S CB -0.831 62.337 63.200 -0.052 0.000 1.029 47 S HN 0.760 nan 8.310 nan 0.000 0.424 48 T N 0.508 114.931 114.554 -0.218 0.000 2.674 48 T HA -0.124 4.226 4.350 0.001 0.000 0.265 48 T C 1.551 175.919 174.700 -0.554 0.000 1.039 48 T CA 1.484 63.341 62.100 -0.406 0.000 1.150 48 T CB -0.598 67.957 68.868 -0.522 0.000 0.864 48 T HN 0.519 nan 8.240 nan 0.000 0.427 49 H N 1.148 120.105 119.070 -0.188 0.000 2.750 49 H HA 0.389 4.946 4.556 0.001 0.000 0.263 49 H C 1.770 176.995 175.328 -0.173 0.000 0.964 49 H CA -0.042 55.854 56.048 -0.253 0.000 1.205 49 H CB -0.618 28.868 29.762 -0.461 0.000 1.454 49 H HN 0.607 nan 8.280 nan 0.000 0.503 50 G N 2.207 110.976 108.800 -0.051 0.000 3.603 50 G HA2 -0.167 3.794 3.960 0.001 0.000 0.442 50 G HA3 -0.167 3.794 3.960 0.001 0.000 0.442 50 G C 0.539 175.402 174.900 -0.062 0.000 1.051 50 G CA 1.392 46.463 45.100 -0.048 0.000 1.221 50 G HN 0.514 nan 8.290 nan 0.000 0.467 51 V N -1.370 118.478 119.914 -0.109 0.000 3.876 51 V HA -0.076 4.045 4.120 0.001 0.000 0.550 51 V C 0.861 176.885 176.094 -0.117 0.000 0.692 51 V CA 2.203 64.376 62.300 -0.211 0.000 2.121 51 V CB -1.355 30.375 31.823 -0.155 0.000 2.501 51 V HN 2.647 nan 8.190 nan 0.000 0.523 52 F N 0.376 120.132 119.950 -0.323 0.000 1.952 52 F HA 0.528 5.056 4.527 0.001 0.000 0.224 52 F C 1.054 176.734 175.800 -0.199 0.000 1.286 52 F CA 0.988 58.816 58.000 -0.288 0.000 1.192 52 F CB 0.039 38.768 39.000 -0.452 0.000 2.064 52 F HN 1.118 nan 8.300 nan 0.000 0.106 53 K N 0.449 120.510 120.400 -0.565 0.000 1.122 53 K HA 0.094 4.415 4.320 0.001 0.000 0.071 53 K C 0.704 176.948 176.600 -0.593 0.000 2.379 53 K CA 0.497 56.489 56.287 -0.492 0.000 0.982 53 K CB -1.355 30.913 32.500 -0.386 0.000 2.642 53 K HN 0.924 nan 8.250 nan 0.000 0.324 54 G N 2.367 110.505 108.800 -1.103 0.000 2.905 54 G HA2 -0.071 3.890 3.960 0.001 0.000 0.233 54 G HA3 -0.071 3.890 3.960 0.001 0.000 0.233 54 G C -0.086 174.695 174.900 -0.198 0.000 1.243 54 G CA 0.436 45.159 45.100 -0.628 0.000 0.856 54 G HN 0.315 nan 8.290 nan 0.000 0.594 55 E N -0.090 120.063 120.200 -0.078 0.000 2.053 55 E HA 0.099 4.450 4.350 0.001 0.000 0.297 55 E C 0.391 177.024 176.600 0.055 0.000 1.173 55 E CA -0.251 56.142 56.400 -0.011 0.000 1.219 55 E CB -0.105 29.601 29.700 0.010 0.000 1.103 55 E HN 0.269 nan 8.360 nan 0.000 0.476 56 V N 5.177 125.122 119.914 0.052 0.000 2.153 56 V HA 0.289 4.409 4.120 0.001 0.000 0.250 56 V C -0.716 175.456 176.094 0.130 0.000 1.334 56 V CA 0.107 62.486 62.300 0.132 0.000 1.249 56 V CB -0.366 31.521 31.823 0.107 0.000 1.371 56 V HN 0.274 nan 8.190 nan 0.000 0.498 57 K N 3.953 124.429 120.400 0.126 0.000 2.578 57 K HA 0.573 4.894 4.320 0.001 0.000 0.287 57 K C -0.803 175.860 176.600 0.104 0.000 1.010 57 K CA -0.740 55.616 56.287 0.115 0.000 0.889 57 K CB 1.901 34.450 32.500 0.083 0.000 1.514 57 K HN 0.518 nan 8.250 nan 0.000 0.424 58 M N 0.650 120.307 119.600 0.094 0.000 2.267 58 M HA 0.584 5.064 4.480 0.001 0.000 0.303 58 M C -0.179 176.152 176.300 0.052 0.000 1.164 58 M CA -0.061 55.282 55.300 0.072 0.000 1.060 58 M CB 0.654 33.297 32.600 0.071 0.000 1.455 58 M HN 0.502 nan 8.290 nan 0.000 0.483 59 E N -1.180 119.043 120.200 0.038 0.000 2.392 59 E HA 0.114 4.465 4.350 0.001 0.000 0.281 59 E C -1.603 175.008 176.600 0.018 0.000 1.088 59 E CA -0.503 55.914 56.400 0.028 0.000 0.850 59 E CB 0.996 30.713 29.700 0.028 0.000 1.267 59 E HN 0.696 nan 8.360 nan 0.000 0.438 60 D N 2.303 122.712 120.400 0.015 0.000 5.309 60 D HA -0.207 4.434 4.640 0.001 0.000 0.182 60 D C 0.360 176.662 176.300 0.003 0.000 1.247 60 D CA 1.908 55.914 54.000 0.010 0.000 0.736 60 D CB -0.750 40.057 40.800 0.010 0.000 1.212 60 D HN 0.821 nan 8.370 nan 0.000 0.637 61 G N 0.888 109.690 108.800 0.004 0.000 2.450 61 G HA2 -0.044 3.917 3.960 0.001 0.000 0.302 61 G HA3 -0.044 3.917 3.960 0.001 0.000 0.302 61 G C 0.316 175.203 174.900 -0.023 0.000 0.957 61 G CA 0.970 46.068 45.100 -0.003 0.000 1.005 61 G HN 0.874 nan 8.290 nan 0.000 0.514 62 A N -1.336 121.473 122.820 -0.019 0.000 2.568 62 A HA 0.822 5.143 4.320 0.001 0.000 0.291 62 A C -0.831 176.755 177.584 0.004 0.000 1.159 62 A CA -0.644 51.370 52.037 -0.038 0.000 0.679 62 A CB 1.030 19.992 19.000 -0.063 0.000 1.285 62 A HN 1.206 nan 8.150 nan 0.000 0.428 63 L N 1.026 122.251 121.223 0.003 0.000 2.276 63 L HA 0.593 4.933 4.340 0.001 0.000 0.286 63 L C -0.151 176.755 176.870 0.059 0.000 1.061 63 L CA -0.249 54.624 54.840 0.055 0.000 0.807 63 L CB 1.413 43.516 42.059 0.073 0.000 1.177 63 L HN 0.941 nan 8.230 nan 0.000 0.429 64 V N 5.904 125.866 119.914 0.080 0.000 2.357 64 V HA 0.597 4.718 4.120 0.001 0.000 0.284 64 V C -1.095 175.071 176.094 0.121 0.000 1.018 64 V CA -0.506 61.840 62.300 0.078 0.000 0.841 64 V CB 1.726 33.586 31.823 0.061 0.000 0.991 64 V HN 0.547 nan 8.190 nan 0.000 0.437 65 V N 6.024 126.023 119.914 0.142 0.000 2.357 65 V HA 0.567 4.687 4.120 0.001 0.000 0.284 65 V C -0.052 176.147 176.094 0.174 0.000 1.018 65 V CA 0.159 62.596 62.300 0.228 0.000 0.841 65 V CB 0.640 32.657 31.823 0.324 0.000 0.991 65 V HN 1.203 nan 8.190 nan 0.000 0.437 66 D N 4.263 124.734 120.400 0.119 0.000 2.705 66 D HA -0.127 4.514 4.640 0.001 0.000 0.240 66 D C 0.826 177.158 176.300 0.054 0.000 1.137 66 D CA 1.009 55.043 54.000 0.058 0.000 0.677 66 D CB -1.257 39.612 40.800 0.114 0.000 1.049 66 D HN 1.552 nan 8.370 nan 0.000 0.427 67 G N 1.301 110.128 108.800 0.046 0.000 2.357 67 G HA2 -0.190 3.771 3.960 0.001 0.000 0.282 67 G HA3 -0.190 3.771 3.960 0.001 0.000 0.282 67 G C -0.174 174.753 174.900 0.045 0.000 0.910 67 G CA 0.762 45.885 45.100 0.039 0.000 1.267 67 G HN 0.652 nan 8.290 nan 0.000 0.476 68 K N 0.518 120.953 120.400 0.057 0.000 2.690 68 K HA 0.308 4.628 4.320 0.001 0.000 0.264 68 K C -0.495 176.136 176.600 0.052 0.000 1.040 68 K CA -0.997 55.320 56.287 0.052 0.000 0.946 68 K CB 0.858 33.390 32.500 0.053 0.000 1.268 68 K HN 0.237 nan 8.250 nan 0.000 0.473 69 K N 4.715 125.138 120.400 0.038 0.000 2.395 69 K HA 0.101 4.421 4.320 0.001 0.000 0.283 69 K C -0.043 176.569 176.600 0.021 0.000 1.068 69 K CA -0.163 56.139 56.287 0.026 0.000 1.039 69 K CB 0.112 32.623 32.500 0.018 0.000 0.924 69 K HN 0.796 nan 8.250 nan 0.000 0.468 70 I N 2.998 123.576 120.570 0.013 0.000 2.362 70 I HA 0.235 4.405 4.170 0.001 0.000 0.289 70 I C -0.380 175.694 176.117 -0.071 0.000 0.994 70 I CA -0.513 60.785 61.300 -0.004 0.000 1.158 70 I CB 1.753 39.763 38.000 0.017 0.000 1.315 70 I HN 0.382 nan 8.210 nan 0.000 0.451 71 T N 6.453 120.923 114.554 -0.140 0.000 2.900 71 T HA 0.302 4.653 4.350 0.001 0.000 0.307 71 T C -0.109 174.295 174.700 -0.493 0.000 1.065 71 T CA -0.195 61.689 62.100 -0.360 0.000 1.105 71 T CB 1.503 70.023 68.868 -0.581 0.000 0.979 71 T HN 0.606 nan 8.240 nan 0.000 0.544 72 V N 2.301 121.867 119.914 -0.580 0.000 2.709 72 V HA 0.865 4.986 4.120 0.001 0.000 0.308 72 V C -1.661 174.104 176.094 -0.548 0.000 1.062 72 V CA -0.978 61.056 62.300 -0.443 0.000 0.901 72 V CB 1.110 32.805 31.823 -0.212 0.000 1.003 72 V HN 0.755 nan 8.190 nan 0.000 0.425 73 F N 3.682 123.552 119.950 -0.134 0.000 2.620 73 F HA 0.696 5.224 4.527 0.001 0.000 0.320 73 F C -0.045 175.651 175.800 -0.172 0.000 1.069 73 F CA -0.806 57.097 58.000 -0.162 0.000 0.953 73 F CB 1.952 40.818 39.000 -0.224 0.000 1.322 73 F HN 0.666 nan 8.300 nan 0.000 0.479 74 N N 1.178 119.899 118.700 0.034 0.000 2.454 74 N HA 0.322 5.063 4.740 0.001 0.000 0.291 74 N C -1.863 173.598 175.510 -0.081 0.000 1.079 74 N CA -0.140 52.868 53.050 -0.070 0.000 0.893 74 N CB 2.072 40.503 38.487 -0.093 0.000 1.512 74 N HN 0.760 nan 8.380 nan 0.000 0.497 75 E N 2.472 122.601 120.200 -0.118 0.000 2.380 75 E HA 0.147 4.497 4.350 0.001 0.000 0.281 75 E C -1.117 175.416 176.600 -0.112 0.000 0.999 75 E CA -0.510 55.829 56.400 -0.101 0.000 0.800 75 E CB 1.681 31.323 29.700 -0.096 0.000 1.228 75 E HN 0.627 nan 8.360 nan 0.000 0.436 76 M N 3.096 122.648 119.600 -0.079 0.000 3.494 76 M HA 0.241 4.722 4.480 0.001 0.000 0.213 76 M C -1.512 174.825 176.300 0.060 0.000 1.255 76 M CA 0.085 55.355 55.300 -0.050 0.000 1.360 76 M CB -0.286 32.296 32.600 -0.031 0.000 1.138 76 M HN 0.222 nan 8.290 nan 0.000 0.615 77 K N 0.870 121.331 120.400 0.103 0.000 2.510 77 K HA 0.146 4.467 4.320 0.001 0.000 0.327 77 K C -2.706 173.939 176.600 0.074 0.000 1.309 77 K CA -0.489 55.865 56.287 0.111 0.000 1.171 77 K CB 0.331 32.853 32.500 0.037 0.000 1.427 77 K HN -0.034 nan 8.250 nan 0.000 0.446 78 P HA -0.067 nan 4.420 nan 0.000 0.230 78 P C 0.683 178.050 177.300 0.111 0.000 1.168 78 P CA 0.650 63.845 63.100 0.159 0.000 0.793 78 P CB 0.400 32.204 31.700 0.174 0.000 0.851 79 E N -0.269 119.917 120.200 -0.023 0.000 2.515 79 E HA -0.120 4.230 4.350 0.001 0.000 0.201 79 E C 1.099 177.654 176.600 -0.075 0.000 1.071 79 E CA 0.610 56.976 56.400 -0.057 0.000 0.880 79 E CB -1.177 28.443 29.700 -0.134 0.000 0.828 79 E HN 0.357 nan 8.360 nan 0.000 0.540 80 N N 0.157 118.813 118.700 -0.073 0.000 2.463 80 N HA 0.068 4.809 4.740 0.001 0.000 0.183 80 N C 0.482 175.852 175.510 -0.234 0.000 1.064 80 N CA -0.313 52.661 53.050 -0.128 0.000 0.879 80 N CB 0.644 39.073 38.487 -0.097 0.000 1.148 80 N HN 0.138 nan 8.380 nan 0.000 0.451 81 I N 4.060 124.445 120.570 -0.309 0.000 2.683 81 I HA 0.056 4.227 4.170 0.001 0.000 0.286 81 I C -2.208 173.376 176.117 -0.888 0.000 1.175 81 I CA -1.242 59.647 61.300 -0.685 0.000 1.429 81 I CB 0.773 38.332 38.000 -0.735 0.000 1.371 81 I HN -0.043 nan 8.210 nan 0.000 0.569 82 P HA 0.068 nan 4.420 nan 0.000 0.272 82 P C -0.893 175.965 177.300 -0.737 0.000 1.223 82 P CA 0.430 63.050 63.100 -0.799 0.000 0.784 82 P CB 0.295 31.480 31.700 -0.858 0.000 0.923 83 W N -0.899 120.279 121.300 -0.204 0.000 0.835 83 W HA 0.025 4.686 4.660 0.001 0.000 0.145 83 W C 1.179 177.669 176.519 -0.047 0.000 0.644 83 W CA 0.038 57.323 57.345 -0.099 0.000 0.493 83 W CB -0.451 28.939 29.460 -0.118 0.000 0.709 83 W HN 0.130 nan 8.180 nan 0.000 0.404 84 S N 1.503 117.267 115.700 0.107 0.000 2.074 84 S HA 0.002 4.473 4.470 0.001 0.000 0.169 84 S C 0.562 175.194 174.600 0.053 0.000 1.394 84 S CA 0.002 58.234 58.200 0.053 0.000 1.971 84 S CB -0.755 62.444 63.200 -0.003 0.000 0.449 84 S HN 0.132 nan 8.310 nan 0.000 0.364 85 K N 1.343 121.753 120.400 0.017 0.000 2.404 85 K HA 0.243 4.564 4.320 0.001 0.000 0.271 85 K C 0.136 176.778 176.600 0.070 0.000 1.130 85 K CA 0.481 56.791 56.287 0.040 0.000 1.181 85 K CB -0.237 32.275 32.500 0.019 0.000 0.840 85 K HN 0.589 nan 8.250 nan 0.000 0.483 86 A N 3.190 126.094 122.820 0.139 0.000 3.552 86 A HA 0.135 4.456 4.320 0.001 0.000 0.204 86 A C 0.926 178.652 177.584 0.237 0.000 1.316 86 A CA -0.037 52.151 52.037 0.252 0.000 1.186 86 A CB -1.362 17.759 19.000 0.201 0.000 0.829 86 A HN 1.599 nan 8.150 nan 0.000 0.395 87 G N 0.312 109.221 108.800 0.181 0.000 2.247 87 G HA2 0.369 4.330 3.960 0.001 0.000 0.260 87 G HA3 0.369 4.330 3.960 0.001 0.000 0.260 87 G C 0.252 175.252 174.900 0.167 0.000 0.852 87 G CA 1.140 46.327 45.100 0.145 0.000 1.281 87 G HN 2.352 nan 8.290 nan 0.000 0.378 88 A N 1.798 124.731 122.820 0.188 0.000 2.611 88 A HA 0.693 5.014 4.320 0.001 0.000 0.282 88 A C 0.803 178.397 177.584 0.017 0.000 1.114 88 A CA 0.384 52.510 52.037 0.149 0.000 0.800 88 A CB 0.740 19.902 19.000 0.271 0.000 1.325 88 A HN 0.666 nan 8.150 nan 0.000 0.411 89 E N 1.147 121.353 120.200 0.009 0.000 2.170 89 E HA -0.029 4.322 4.350 0.001 0.000 0.191 89 E C -0.670 175.782 176.600 -0.246 0.000 0.981 89 E CA 0.778 57.110 56.400 -0.115 0.000 0.830 89 E CB -0.121 29.519 29.700 -0.100 0.000 0.775 89 E HN 0.660 nan 8.360 nan 0.000 0.470 90 Y N 1.303 121.486 120.300 -0.196 0.000 2.353 90 Y HA 0.353 4.903 4.550 0.001 0.000 0.340 90 Y C 0.059 175.768 175.900 -0.318 0.000 0.972 90 Y CA -1.259 56.716 58.100 -0.209 0.000 1.157 90 Y CB 0.664 39.045 38.460 -0.131 0.000 1.157 90 Y HN -0.095 nan 8.280 nan 0.000 0.495 91 I N 3.182 123.567 120.570 -0.307 0.000 2.488 91 I HA 0.465 4.636 4.170 0.001 0.000 0.299 91 I C -0.152 175.903 176.117 -0.103 0.000 0.984 91 I CA -0.819 60.213 61.300 -0.447 0.000 1.250 91 I CB 1.151 38.707 38.000 -0.740 0.000 1.389 91 I HN 0.234 nan 8.210 nan 0.000 0.488 92 V N 3.392 123.292 119.914 -0.024 0.000 2.667 92 V HA 0.527 4.648 4.120 0.001 0.000 0.308 92 V C -0.555 175.636 176.094 0.163 0.000 1.048 92 V CA -0.587 61.758 62.300 0.074 0.000 0.928 92 V CB 1.990 33.851 31.823 0.064 0.000 1.004 92 V HN 0.771 nan 8.190 nan 0.000 0.444 93 E N 1.717 122.031 120.200 0.189 0.000 2.235 93 E HA 0.432 4.783 4.350 0.001 0.000 0.252 93 E C 0.262 176.976 176.600 0.190 0.000 0.886 93 E CA 0.117 56.660 56.400 0.239 0.000 0.767 93 E CB 1.855 31.711 29.700 0.260 0.000 1.205 93 E HN 0.580 nan 8.360 nan 0.000 0.421 94 S N 2.562 118.369 115.700 0.179 0.000 2.510 94 S HA -0.026 4.445 4.470 0.001 0.000 0.230 94 S C 1.201 175.860 174.600 0.099 0.000 1.066 94 S CA 1.319 59.608 58.200 0.148 0.000 0.941 94 S CB -0.239 63.060 63.200 0.166 0.000 0.829 94 S HN 0.619 nan 8.310 nan 0.000 0.530 95 T N 1.116 115.710 114.554 0.067 0.000 2.094 95 T HA -0.301 4.050 4.350 0.001 0.000 0.168 95 T C 1.612 176.307 174.700 -0.009 0.000 1.703 95 T CA 3.026 65.114 62.100 -0.021 0.000 0.917 95 T CB -1.655 67.071 68.868 -0.238 0.000 0.769 95 T HN 1.435 nan 8.240 nan 0.000 0.444 96 G N -0.965 107.821 108.800 -0.023 0.000 2.697 96 G HA2 -0.189 3.772 3.960 0.001 0.000 0.200 96 G HA3 -0.189 3.772 3.960 0.001 0.000 0.200 96 G C 0.244 175.128 174.900 -0.026 0.000 1.106 96 G CA 0.019 45.119 45.100 0.001 0.000 0.748 96 G HN 1.247 nan 8.290 nan 0.000 0.503 97 V N 1.002 120.826 119.914 -0.149 0.000 2.242 97 V HA 0.649 4.770 4.120 0.001 0.000 0.242 97 V C 0.078 176.178 176.094 0.009 0.000 1.240 97 V CA 0.283 62.511 62.300 -0.121 0.000 1.211 97 V CB -1.112 30.560 31.823 -0.251 0.000 1.338 97 V HN 0.580 nan 8.190 nan 0.000 0.499 98 F N 1.502 121.480 119.950 0.046 0.000 3.038 98 F HA -0.001 4.526 4.527 0.001 0.000 0.472 98 F C 1.007 176.826 175.800 0.032 0.000 0.805 98 F CA -0.320 57.696 58.000 0.027 0.000 1.157 98 F CB -1.222 37.785 39.000 0.011 0.000 2.835 98 F HN 0.333 nan 8.300 nan 0.000 0.445 99 T N 0.011 114.691 114.554 0.211 0.000 3.081 99 T HA 0.118 4.469 4.350 0.001 0.000 0.250 99 T C 0.957 175.716 174.700 0.099 0.000 1.100 99 T CA 1.567 63.748 62.100 0.135 0.000 1.038 99 T CB 0.140 69.068 68.868 0.101 0.000 0.962 99 T HN 0.412 nan 8.240 nan 0.000 0.516 100 T N -1.363 113.242 114.554 0.086 0.000 2.885 100 T HA 0.502 4.853 4.350 0.001 0.000 0.285 100 T C 1.476 176.196 174.700 0.032 0.000 1.019 100 T CA -0.837 61.294 62.100 0.052 0.000 1.010 100 T CB 1.033 69.927 68.868 0.044 0.000 1.022 100 T HN -0.026 nan 8.240 nan 0.000 0.466 101 I N 0.860 121.444 120.570 0.023 0.000 2.182 101 I HA -0.283 3.888 4.170 0.001 0.000 0.248 101 I C 2.675 178.785 176.117 -0.012 0.000 1.073 101 I CA 2.525 63.828 61.300 0.005 0.000 1.335 101 I CB -0.528 37.473 38.000 0.002 0.000 1.031 101 I HN 0.898 nan 8.210 nan 0.000 0.420 102 E N 1.883 122.081 120.200 -0.003 0.000 2.033 102 E HA -0.270 4.081 4.350 0.001 0.000 0.199 102 E C 2.057 178.646 176.600 -0.018 0.000 1.011 102 E CA 2.030 58.429 56.400 -0.002 0.000 0.815 102 E CB -0.330 29.373 29.700 0.006 0.000 0.755 102 E HN 0.310 nan 8.360 nan 0.000 0.451 103 K N -0.421 119.963 120.400 -0.027 0.000 2.097 103 K HA 0.004 4.325 4.320 0.001 0.000 0.205 103 K C 2.045 178.542 176.600 -0.172 0.000 1.050 103 K CA 1.235 57.467 56.287 -0.092 0.000 0.938 103 K CB -0.212 32.293 32.500 0.009 0.000 0.718 103 K HN 0.280 nan 8.250 nan 0.000 0.442 104 A N 0.532 123.307 122.820 -0.075 0.000 1.835 104 A HA -0.096 4.224 4.320 0.001 0.000 0.213 104 A C 2.072 179.624 177.584 -0.054 0.000 1.210 104 A CA 1.529 53.519 52.037 -0.080 0.000 0.605 104 A CB -0.831 18.180 19.000 0.018 0.000 0.860 104 A HN 0.184 nan 8.150 nan 0.000 0.447 105 S N 0.223 115.905 115.700 -0.030 0.000 2.451 105 S HA -0.387 4.084 4.470 0.001 0.000 0.272 105 S C 2.195 176.955 174.600 0.267 0.000 1.136 105 S CA 2.524 60.671 58.200 -0.089 0.000 1.209 105 S CB -1.167 61.937 63.200 -0.160 0.000 1.130 105 S HN 1.294 nan 8.310 nan 0.000 0.440 106 A N 2.781 125.766 122.820 0.274 0.000 1.762 106 A HA -0.428 3.893 4.320 0.001 0.000 0.285 106 A C 1.627 179.405 177.584 0.323 0.000 2.926 106 A CA 2.734 54.888 52.037 0.194 0.000 0.873 106 A CB -1.948 16.927 19.000 -0.209 0.000 0.820 106 A HN 0.660 nan 8.150 nan 0.000 0.524 107 H N -0.541 118.679 119.070 0.249 0.000 1.988 107 H HA -0.324 4.232 4.556 0.001 0.000 0.173 107 H C 1.902 177.435 175.328 0.341 0.000 1.087 107 H CA 2.802 59.029 56.048 0.299 0.000 1.682 107 H CB -1.676 28.259 29.762 0.289 0.000 2.050 107 H HN 0.970 nan 8.280 nan 0.000 0.910 108 F N 1.568 121.644 119.950 0.210 0.000 2.076 108 F HA -0.395 4.133 4.527 0.001 0.000 0.285 108 F C 2.396 178.244 175.800 0.081 0.000 1.083 108 F CA 2.398 60.467 58.000 0.115 0.000 1.294 108 F CB -1.540 37.489 39.000 0.049 0.000 0.947 108 F HN 0.325 nan 8.300 nan 0.000 0.501 109 K N 1.007 120.892 120.400 -0.858 0.000 2.031 109 K HA -0.306 4.015 4.320 0.001 0.000 0.228 109 K C 2.396 178.856 176.600 -0.234 0.000 1.050 109 K CA 2.911 58.812 56.287 -0.643 0.000 0.980 109 K CB -1.498 30.699 32.500 -0.505 0.000 0.738 109 K HN 0.540 nan 8.250 nan 0.000 0.451 110 G N 0.199 108.912 108.800 -0.146 0.000 2.703 110 G HA2 -0.116 3.845 3.960 0.001 0.000 0.222 110 G HA3 -0.116 3.845 3.960 0.001 0.000 0.222 110 G C 0.765 175.638 174.900 -0.045 0.000 1.183 110 G CA 1.514 46.560 45.100 -0.090 0.000 0.775 110 G HN 0.986 nan 8.290 nan 0.000 0.615 111 G N -2.622 106.202 108.800 0.040 0.000 2.462 111 G HA2 0.593 4.554 3.960 0.001 0.000 0.424 111 G HA3 0.593 4.554 3.960 0.001 0.000 0.424 111 G C -0.549 174.478 174.900 0.212 0.000 1.573 111 G CA 0.485 45.639 45.100 0.090 0.000 0.913 111 G HN 1.711 nan 8.290 nan 0.000 0.672 112 A N 1.799 124.738 122.820 0.199 0.000 6.075 112 A HA 0.920 5.241 4.320 0.001 0.000 0.142 112 A C 0.445 178.034 177.584 0.009 0.000 0.950 112 A CA 0.945 53.074 52.037 0.152 0.000 1.278 112 A CB -0.140 18.980 19.000 0.201 0.000 2.412 112 A HN 1.543 nan 8.150 nan 0.000 1.145 113 K N -1.771 118.564 120.400 -0.109 0.000 2.432 113 K HA 0.091 4.412 4.320 0.001 0.000 0.143 113 K C -1.194 175.274 176.600 -0.221 0.000 2.184 113 K CA 0.804 57.008 56.287 -0.138 0.000 1.300 113 K CB 0.304 32.713 32.500 -0.151 0.000 2.435 113 K HN 0.633 nan 8.250 nan 0.000 0.512 114 K N 1.605 121.808 120.400 -0.328 0.000 2.535 114 K HA 0.553 4.874 4.320 0.001 0.000 0.251 114 K C -0.967 175.486 176.600 -0.245 0.000 0.942 114 K CA -0.845 55.225 56.287 -0.361 0.000 0.798 114 K CB 2.914 34.998 32.500 -0.693 0.000 1.267 114 K HN -0.104 nan 8.250 nan 0.000 0.434 115 V N 0.946 120.807 119.914 -0.089 0.000 3.007 115 V HA 0.566 4.687 4.120 0.001 0.000 0.311 115 V C -0.906 175.220 176.094 0.053 0.000 1.120 115 V CA -1.040 61.262 62.300 0.003 0.000 0.980 115 V CB 2.062 33.927 31.823 0.070 0.000 1.033 115 V HN 0.687 nan 8.190 nan 0.000 0.429 116 V N 3.614 123.571 119.914 0.072 0.000 2.709 116 V HA 0.704 4.825 4.120 0.001 0.000 0.308 116 V C -0.874 175.285 176.094 0.109 0.000 1.062 116 V CA -0.585 61.763 62.300 0.079 0.000 0.901 116 V CB 1.867 33.718 31.823 0.046 0.000 1.003 116 V HN 0.774 nan 8.190 nan 0.000 0.425 117 I N 4.981 125.624 120.570 0.122 0.000 2.307 117 I HA 0.398 4.569 4.170 0.001 0.000 0.287 117 I C 1.240 177.454 176.117 0.162 0.000 1.054 117 I CA -0.175 61.210 61.300 0.140 0.000 1.218 117 I CB 1.489 39.565 38.000 0.126 0.000 1.398 117 I HN 0.765 nan 8.210 nan 0.000 0.475 118 S N 3.329 119.142 115.700 0.189 0.000 2.727 118 S HA 0.315 4.785 4.470 0.001 0.000 0.226 118 S C 0.709 175.462 174.600 0.256 0.000 0.963 118 S CA -0.110 58.267 58.200 0.295 0.000 0.950 118 S CB -0.259 63.145 63.200 0.339 0.000 0.779 118 S HN 0.743 nan 8.310 nan 0.000 0.532 119 A N 1.717 124.631 122.820 0.157 0.000 2.312 119 A HA 0.892 5.213 4.320 0.001 0.000 0.310 119 A C -3.023 174.608 177.584 0.078 0.000 1.139 119 A CA -2.360 49.727 52.037 0.084 0.000 0.886 119 A CB 0.560 19.607 19.000 0.078 0.000 1.350 119 A HN 0.324 nan 8.150 nan 0.000 0.479 120 P HA 0.490 nan 4.420 nan 0.000 0.286 120 P C -0.601 176.721 177.300 0.037 0.000 1.261 120 P CA -0.198 62.920 63.100 0.030 0.000 0.821 120 P CB 1.637 33.338 31.700 0.001 0.000 1.013 121 S N 0.248 115.968 115.700 0.033 0.000 2.632 121 S HA 0.664 5.135 4.470 0.001 0.000 0.289 121 S C 0.923 175.535 174.600 0.020 0.000 1.115 121 S CA -0.219 58.004 58.200 0.037 0.000 0.889 121 S CB 1.177 64.408 63.200 0.051 0.000 1.116 121 S HN 0.366 nan 8.310 nan 0.000 0.486 122 A N 1.671 124.504 122.820 0.021 0.000 1.825 122 A HA -0.034 4.287 4.320 0.001 0.000 0.214 122 A C 1.328 178.914 177.584 0.004 0.000 1.206 122 A CA 2.242 54.285 52.037 0.011 0.000 0.609 122 A CB -1.212 17.796 19.000 0.014 0.000 0.851 122 A HN 0.922 nan 8.150 nan 0.000 0.445 123 D N -0.491 119.915 120.400 0.010 0.000 2.324 123 D HA 0.416 5.057 4.640 0.001 0.000 0.212 123 D C 0.972 177.279 176.300 0.012 0.000 0.984 123 D CA 0.434 54.438 54.000 0.007 0.000 0.885 123 D CB -0.243 40.562 40.800 0.008 0.000 0.996 123 D HN 0.468 nan 8.370 nan 0.000 0.505 124 A N 1.198 124.034 122.820 0.026 0.000 2.425 124 A HA 0.384 4.705 4.320 0.001 0.000 0.242 124 A C -2.052 175.554 177.584 0.037 0.000 1.077 124 A CA -1.020 51.046 52.037 0.048 0.000 0.781 124 A CB -0.188 18.853 19.000 0.068 0.000 1.020 124 A HN 0.010 nan 8.150 nan 0.000 0.494 125 P HA 0.103 nan 4.420 nan 0.000 0.273 125 P C -0.318 176.928 177.300 -0.090 0.000 1.248 125 P CA 0.405 63.485 63.100 -0.034 0.000 0.817 125 P CB 0.241 32.041 31.700 0.167 0.000 0.995 126 M N 0.793 120.219 119.600 -0.291 0.000 2.134 126 M HA 0.398 4.879 4.480 0.001 0.000 0.249 126 M C -1.835 174.263 176.300 -0.336 0.000 0.955 126 M CA -0.229 54.972 55.300 -0.165 0.000 1.037 126 M CB 0.315 32.859 32.600 -0.094 0.000 2.110 126 M HN 0.000 nan 8.290 nan 0.000 0.449 127 F N 2.726 122.672 119.950 -0.007 0.000 2.371 127 F HA 0.789 5.317 4.527 0.001 0.000 0.329 127 F C -0.025 175.742 175.800 -0.057 0.000 1.107 127 F CA -0.387 57.586 58.000 -0.044 0.000 1.137 127 F CB 1.628 40.582 39.000 -0.077 0.000 1.214 127 F HN 0.235 nan 8.300 nan 0.000 0.536 128 V N 1.464 121.427 119.914 0.080 0.000 2.932 128 V HA 0.122 4.242 4.120 0.001 0.000 0.307 128 V C 0.106 176.138 176.094 -0.103 0.000 1.147 128 V CA -1.089 61.207 62.300 -0.007 0.000 0.951 128 V CB 1.689 33.496 31.823 -0.026 0.000 1.031 128 V HN 1.049 nan 8.190 nan 0.000 0.426 129 C N 3.013 122.190 119.300 -0.205 0.000 2.807 129 C HA -0.086 4.374 4.460 0.001 0.000 0.290 129 C C 2.724 177.375 174.990 -0.565 0.000 1.210 129 C CA 2.161 60.889 59.018 -0.484 0.000 1.791 129 C CB -1.204 26.039 27.740 -0.829 0.000 2.020 129 C HN 1.250 nan 8.230 nan 0.000 0.432 130 G N 0.117 108.520 108.800 -0.662 0.000 2.878 130 G HA2 -0.411 3.550 3.960 0.001 0.000 0.267 130 G HA3 -0.411 3.550 3.960 0.001 0.000 0.267 130 G C 1.618 176.370 174.900 -0.247 0.000 1.104 130 G CA 3.011 47.859 45.100 -0.420 0.000 0.746 130 G HN 0.888 nan 8.290 nan 0.000 0.696 131 V N 1.228 121.047 119.914 -0.158 0.000 2.283 131 V HA -0.049 4.072 4.120 0.001 0.000 0.239 131 V C 2.281 178.359 176.094 -0.027 0.000 1.035 131 V CA 2.165 64.418 62.300 -0.079 0.000 1.018 131 V CB -1.139 30.645 31.823 -0.064 0.000 0.658 131 V HN 0.773 nan 8.190 nan 0.000 0.459 132 N N 1.608 120.321 118.700 0.022 0.000 1.200 132 N HA -0.414 4.326 4.740 0.001 0.000 0.113 132 N C 1.426 177.176 175.510 0.400 0.000 0.317 132 N CA 4.095 57.335 53.050 0.317 0.000 0.854 132 N CB -1.333 37.350 38.487 0.326 0.000 0.794 132 N HN 0.645 nan 8.380 nan 0.000 1.352 133 L N -1.274 119.981 121.223 0.054 0.000 2.476 133 L HA -0.422 3.919 4.340 0.001 0.000 0.245 133 L C 2.571 179.571 176.870 0.217 0.000 1.272 133 L CA 2.465 57.238 54.840 -0.110 0.000 0.790 133 L CB -1.659 40.229 42.059 -0.285 0.000 1.077 133 L HN 0.592 nan 8.230 nan 0.000 0.406 134 E N 0.693 120.995 120.200 0.170 0.000 2.033 134 E HA -0.275 4.076 4.350 0.001 0.000 0.199 134 E C 1.861 178.584 176.600 0.205 0.000 1.011 134 E CA 2.140 58.637 56.400 0.162 0.000 0.815 134 E CB -0.296 29.459 29.700 0.092 0.000 0.755 134 E HN 0.384 nan 8.360 nan 0.000 0.451 135 K N -0.360 120.184 120.400 0.240 0.000 2.362 135 K HA -0.190 4.131 4.320 0.001 0.000 0.202 135 K C -0.041 176.854 176.600 0.493 0.000 1.045 135 K CA 0.815 57.258 56.287 0.261 0.000 0.936 135 K CB -0.734 31.847 32.500 0.135 0.000 0.747 135 K HN 0.357 nan 8.250 nan 0.000 0.467 136 Y N 0.393 120.973 120.300 0.467 0.000 2.326 136 Y HA 0.426 4.977 4.550 0.001 0.000 0.337 136 Y C -0.606 175.319 175.900 0.041 0.000 1.023 136 Y CA -0.139 58.038 58.100 0.128 0.000 1.143 136 Y CB 1.062 39.047 38.460 -0.791 0.000 1.183 136 Y HN 0.026 nan 8.280 nan 0.000 0.485 137 S N 4.055 119.140 115.700 -1.026 0.000 2.656 137 S HA 0.190 4.661 4.470 0.001 0.000 0.273 137 S C -0.105 173.969 174.600 -0.876 0.000 1.168 137 S CA -1.045 56.581 58.200 -0.956 0.000 0.817 137 S CB 1.455 64.438 63.200 -0.363 0.000 1.146 137 S HN 0.718 nan 8.310 nan 0.000 0.475 138 K N 1.183 121.295 120.400 -0.480 0.000 2.589 138 K HA -0.186 4.134 4.320 0.001 0.000 0.195 138 K C 0.883 177.399 176.600 -0.140 0.000 1.042 138 K CA 1.363 57.510 56.287 -0.233 0.000 0.940 138 K CB -0.374 32.055 32.500 -0.118 0.000 0.776 138 K HN 0.638 nan 8.250 nan 0.000 0.487 139 D N 1.770 122.084 120.400 -0.143 0.000 2.178 139 D HA -0.094 4.547 4.640 0.001 0.000 0.202 139 D C 0.566 176.853 176.300 -0.021 0.000 0.974 139 D CA 0.442 54.402 54.000 -0.066 0.000 0.841 139 D CB 0.116 40.885 40.800 -0.051 0.000 0.953 139 D HN 0.369 nan 8.370 nan 0.000 0.478 140 M N 0.739 120.345 119.600 0.009 0.000 2.146 140 M HA 0.228 4.709 4.480 0.001 0.000 0.357 140 M C 1.193 177.563 176.300 0.117 0.000 1.261 140 M CA -0.224 55.148 55.300 0.119 0.000 1.106 140 M CB 1.373 34.129 32.600 0.260 0.000 1.612 140 M HN -0.251 nan 8.290 nan 0.000 0.470 141 T N -0.449 114.137 114.554 0.054 0.000 3.046 141 T HA 0.080 4.431 4.350 0.001 0.000 0.242 141 T C 0.764 175.467 174.700 0.006 0.000 1.018 141 T CA 0.347 62.445 62.100 -0.003 0.000 1.131 141 T CB 0.320 69.143 68.868 -0.075 0.000 0.904 141 T HN 0.588 nan 8.240 nan 0.000 0.459 142 V N 2.969 122.903 119.914 0.033 0.000 2.572 142 V HA 0.599 4.720 4.120 0.001 0.000 0.274 142 V C 0.020 176.173 176.094 0.099 0.000 1.075 142 V CA -0.886 61.443 62.300 0.049 0.000 1.237 142 V CB 0.144 31.980 31.823 0.022 0.000 1.517 142 V HN 0.463 nan 8.190 nan 0.000 0.616 143 V N 3.974 123.974 119.914 0.143 0.000 2.924 143 V HA 0.736 4.856 4.120 0.001 0.000 0.305 143 V C 0.306 176.507 176.094 0.177 0.000 1.073 143 V CA 1.157 63.594 62.300 0.228 0.000 1.098 143 V CB 1.918 33.911 31.823 0.283 0.000 1.000 143 V HN 1.006 nan 8.190 nan 0.000 0.484 144 S N 3.625 119.448 115.700 0.204 0.000 2.569 144 S HA 0.449 4.920 4.470 0.001 0.000 0.280 144 S C -0.577 174.127 174.600 0.173 0.000 1.111 144 S CA -0.434 57.860 58.200 0.155 0.000 0.887 144 S CB 1.484 64.755 63.200 0.118 0.000 1.095 144 S HN 0.951 nan 8.310 nan 0.000 0.476 145 N N 1.663 120.458 118.700 0.159 0.000 2.806 145 N HA 0.491 5.232 4.740 0.001 0.000 0.315 145 N C 0.190 175.833 175.510 0.220 0.000 1.738 145 N CA -0.256 52.895 53.050 0.168 0.000 0.993 145 N CB 0.275 38.834 38.487 0.120 0.000 1.324 145 N HN 1.038 nan 8.380 nan 0.000 0.493 146 A N 1.145 124.049 122.820 0.139 0.000 2.512 146 A HA -0.150 4.171 4.320 0.001 0.000 0.247 146 A C 1.088 178.759 177.584 0.145 0.000 1.210 146 A CA 0.940 53.031 52.037 0.091 0.000 1.164 146 A CB -0.435 18.585 19.000 0.033 0.000 0.909 146 A HN 0.827 nan 8.150 nan 0.000 0.429 147 S N 1.604 117.300 115.700 -0.007 0.000 2.960 147 S HA -0.043 4.428 4.470 0.001 0.000 0.256 147 S C 1.600 176.138 174.600 -0.103 0.000 1.474 147 S CA 0.453 58.533 58.200 -0.200 0.000 1.020 147 S CB -0.873 62.221 63.200 -0.176 0.000 0.870 147 S HN 2.018 nan 8.310 nan 0.000 0.530 148 C N -1.456 117.707 119.300 -0.229 0.000 2.486 148 C HA 0.100 4.561 4.460 0.001 0.000 0.279 148 C C 2.723 177.436 174.990 -0.462 0.000 1.302 148 C CA 0.666 59.604 59.018 -0.133 0.000 1.720 148 C CB -2.207 25.549 27.740 0.028 0.000 2.030 148 C HN 0.898 nan 8.230 nan 0.000 0.490 149 T N 1.880 116.217 114.554 -0.362 0.000 2.622 149 T HA -0.161 4.190 4.350 0.001 0.000 0.266 149 T C 1.886 176.402 174.700 -0.307 0.000 1.047 149 T CA 2.593 64.442 62.100 -0.419 0.000 1.159 149 T CB -0.968 67.885 68.868 -0.025 0.000 0.863 149 T HN 0.643 nan 8.240 nan 0.000 0.422 150 T N 2.025 116.484 114.554 -0.158 0.000 2.624 150 T HA -0.179 4.172 4.350 0.001 0.000 0.268 150 T C 1.993 176.640 174.700 -0.089 0.000 1.041 150 T CA 1.792 63.837 62.100 -0.092 0.000 1.159 150 T CB -0.727 68.111 68.868 -0.051 0.000 0.863 150 T HN 0.441 nan 8.240 nan 0.000 0.434 151 N N -0.317 118.337 118.700 -0.076 0.000 2.192 151 N HA -0.122 4.619 4.740 0.001 0.000 0.188 151 N C 2.045 177.506 175.510 -0.082 0.000 1.013 151 N CA 1.216 54.257 53.050 -0.014 0.000 0.863 151 N CB -0.267 38.291 38.487 0.118 0.000 0.990 151 N HN 0.417 nan 8.380 nan 0.000 0.430 152 C N -0.341 118.817 119.300 -0.236 0.000 2.457 152 C HA 0.150 4.610 4.460 0.001 0.000 0.278 152 C C 2.196 177.144 174.990 -0.069 0.000 1.309 152 C CA 0.221 59.097 59.018 -0.236 0.000 1.735 152 C CB -1.067 26.359 27.740 -0.523 0.000 1.992 152 C HN 0.485 nan 8.230 nan 0.000 0.493 153 L N 0.166 121.345 121.223 -0.072 0.000 2.357 153 L HA 0.241 4.582 4.340 0.001 0.000 0.211 153 L C 2.729 179.592 176.870 -0.012 0.000 1.075 153 L CA 1.095 55.922 54.840 -0.020 0.000 0.830 153 L CB -0.681 41.362 42.059 -0.026 0.000 0.996 153 L HN 0.376 nan 8.230 nan 0.000 0.467 154 A N 1.918 124.722 122.820 -0.027 0.000 1.877 154 A HA -0.242 4.079 4.320 0.001 0.000 0.218 154 A C -0.297 177.284 177.584 -0.005 0.000 1.301 154 A CA 2.534 54.556 52.037 -0.025 0.000 0.699 154 A CB -2.408 16.567 19.000 -0.040 0.000 0.844 154 A HN 0.358 nan 8.150 nan 0.000 0.464 155 P HA -0.169 nan 4.420 nan 0.000 0.216 155 P C 1.725 179.048 177.300 0.038 0.000 1.167 155 P CA 1.888 65.003 63.100 0.025 0.000 0.914 155 P CB -0.470 31.263 31.700 0.054 0.000 0.793 156 V N -0.391 119.558 119.914 0.058 0.000 2.469 156 V HA -0.274 3.847 4.120 0.001 0.000 0.251 156 V C 2.493 178.628 176.094 0.068 0.000 1.064 156 V CA 2.161 64.508 62.300 0.079 0.000 1.066 156 V CB -1.486 30.406 31.823 0.115 0.000 0.667 156 V HN 0.126 nan 8.190 nan 0.000 0.461 157 A N -0.174 122.675 122.820 0.048 0.000 1.819 157 A HA -0.227 4.094 4.320 0.001 0.000 0.215 157 A C 2.242 179.869 177.584 0.072 0.000 1.226 157 A CA 1.921 53.987 52.037 0.048 0.000 0.608 157 A CB -0.826 18.179 19.000 0.009 0.000 0.877 157 A HN 0.471 nan 8.150 nan 0.000 0.452 158 K N -0.417 120.014 120.400 0.053 0.000 2.148 158 K HA -0.243 4.077 4.320 0.001 0.000 0.213 158 K C 1.767 178.401 176.600 0.057 0.000 1.050 158 K CA 2.393 58.718 56.287 0.064 0.000 0.932 158 K CB -0.514 31.998 32.500 0.021 0.000 0.717 158 K HN 0.260 nan 8.250 nan 0.000 0.462 159 V N 1.412 121.347 119.914 0.036 0.000 2.221 159 V HA -0.260 3.860 4.120 0.001 0.000 0.242 159 V C 2.504 178.627 176.094 0.048 0.000 1.041 159 V CA 1.879 64.185 62.300 0.010 0.000 0.995 159 V CB -0.583 31.229 31.823 -0.018 0.000 0.635 159 V HN 0.342 nan 8.190 nan 0.000 0.448 160 L N -0.469 120.816 121.223 0.103 0.000 1.965 160 L HA -0.337 4.003 4.340 0.001 0.000 0.226 160 L C 2.633 179.632 176.870 0.216 0.000 1.083 160 L CA 2.644 57.607 54.840 0.205 0.000 0.790 160 L CB -0.827 41.328 42.059 0.161 0.000 0.898 160 L HN 0.568 nan 8.230 nan 0.000 0.439 161 H N 0.247 119.364 119.070 0.080 0.000 2.446 161 H HA -0.276 4.281 4.556 0.001 0.000 0.296 161 H C 2.150 177.482 175.328 0.007 0.000 1.047 161 H CA 2.487 58.565 56.048 0.050 0.000 1.156 161 H CB -0.486 29.291 29.762 0.025 0.000 1.405 161 H HN 0.449 nan 8.280 nan 0.000 0.588 162 E N -0.638 119.443 120.200 -0.197 0.000 2.200 162 E HA -0.370 3.981 4.350 0.001 0.000 0.211 162 E C 1.964 178.378 176.600 -0.309 0.000 1.048 162 E CA 1.848 58.058 56.400 -0.317 0.000 0.851 162 E CB -0.457 29.175 29.700 -0.114 0.000 0.747 162 E HN 0.478 nan 8.360 nan 0.000 0.462 163 N N -0.626 117.915 118.700 -0.264 0.000 2.416 163 N HA 0.000 4.741 4.740 0.001 0.000 0.177 163 N C 0.273 175.402 175.510 -0.634 0.000 1.036 163 N CA 0.854 53.640 53.050 -0.441 0.000 0.901 163 N CB 0.253 38.506 38.487 -0.389 0.000 0.976 163 N HN 0.284 nan 8.380 nan 0.000 0.444 164 F N -1.021 118.881 119.950 -0.079 0.000 3.022 164 F HA 0.272 4.800 4.527 0.001 0.000 0.351 164 F C 1.093 176.873 175.800 -0.034 0.000 1.170 164 F CA -0.339 57.636 58.000 -0.042 0.000 1.066 164 F CB 0.574 39.564 39.000 -0.016 0.000 1.297 164 F HN -0.219 nan 8.300 nan 0.000 0.519 165 E N 0.894 121.099 120.200 0.008 0.000 4.308 165 E HA -0.324 4.027 4.350 0.001 0.000 0.178 165 E C 0.115 176.860 176.600 0.242 0.000 1.202 165 E CA 1.857 58.225 56.400 -0.054 0.000 2.440 165 E CB -0.854 28.843 29.700 -0.006 0.000 1.767 165 E HN 0.269 nan 8.360 nan 0.000 0.455 166 I N -0.475 120.232 120.570 0.229 0.000 7.253 166 I HA -0.232 3.939 4.170 0.001 0.000 0.126 166 I C 0.995 177.217 176.117 0.175 0.000 1.837 166 I CA 0.783 62.212 61.300 0.215 0.000 2.037 166 I CB -0.883 37.249 38.000 0.221 0.000 3.621 166 I HN 0.300 nan 8.210 nan 0.000 0.169 167 V N 2.631 122.619 119.914 0.124 0.000 3.085 167 V HA 0.347 4.468 4.120 0.001 0.000 0.245 167 V C 0.710 176.846 176.094 0.070 0.000 1.114 167 V CA 1.950 64.305 62.300 0.092 0.000 1.108 167 V CB 0.548 32.421 31.823 0.084 0.000 0.798 167 V HN 0.819 nan 8.190 nan 0.000 0.471 168 E N -0.521 119.725 120.200 0.077 0.000 2.422 168 E HA 0.637 4.988 4.350 0.001 0.000 0.289 168 E C -0.558 176.089 176.600 0.080 0.000 0.985 168 E CA -0.374 56.065 56.400 0.065 0.000 0.812 168 E CB 1.261 31.000 29.700 0.065 0.000 1.226 168 E HN 0.385 nan 8.360 nan 0.000 0.419 169 G N 1.685 110.517 108.800 0.053 0.000 2.694 169 G HA2 0.699 4.660 3.960 0.001 0.000 0.290 169 G HA3 0.699 4.660 3.960 0.001 0.000 0.290 169 G C -1.413 173.501 174.900 0.024 0.000 1.386 169 G CA -0.722 44.401 45.100 0.040 0.000 0.872 169 G HN 0.348 nan 8.290 nan 0.000 0.475 170 L N 0.254 121.481 121.223 0.008 0.000 2.409 170 L HA 0.784 5.124 4.340 0.001 0.000 0.255 170 L C -0.840 176.016 176.870 -0.024 0.000 1.027 170 L CA -0.944 53.892 54.840 -0.005 0.000 0.834 170 L CB 2.556 44.623 42.059 0.014 0.000 1.426 170 L HN 0.809 nan 8.230 nan 0.000 0.411 171 M N 0.946 120.526 119.600 -0.034 0.000 2.414 171 M HA 0.421 4.902 4.480 0.001 0.000 0.287 171 M C -1.999 174.266 176.300 -0.058 0.000 1.181 171 M CA -0.197 55.080 55.300 -0.038 0.000 0.933 171 M CB 2.483 35.069 32.600 -0.024 0.000 1.732 171 M HN 0.495 nan 8.290 nan 0.000 0.486 172 T N 2.477 117.000 114.554 -0.052 0.000 2.786 172 T HA 0.424 4.775 4.350 0.001 0.000 0.283 172 T C -0.840 173.846 174.700 -0.023 0.000 0.992 172 T CA -0.208 61.846 62.100 -0.076 0.000 0.954 172 T CB 1.488 70.325 68.868 -0.050 0.000 0.934 172 T HN 0.679 nan 8.240 nan 0.000 0.440 173 T N 3.158 117.696 114.554 -0.026 0.000 2.767 173 T HA 0.414 4.765 4.350 0.001 0.000 0.284 173 T C -0.012 174.734 174.700 0.076 0.000 0.973 173 T CA -0.491 61.644 62.100 0.057 0.000 0.996 173 T CB 0.297 69.230 68.868 0.108 0.000 0.927 173 T HN 0.326 nan 8.240 nan 0.000 0.456 174 V N 6.931 126.914 119.914 0.115 0.000 2.174 174 V HA 0.218 4.338 4.120 0.001 0.000 0.259 174 V C 0.471 176.638 176.094 0.122 0.000 1.261 174 V CA -0.722 61.677 62.300 0.165 0.000 1.137 174 V CB -1.091 30.792 31.823 0.100 0.000 1.290 174 V HN 0.848 nan 8.190 nan 0.000 0.486 175 H N 2.558 121.653 119.070 0.042 0.000 2.679 175 H HA 0.610 5.167 4.556 0.001 0.000 0.369 175 H C 0.290 175.627 175.328 0.015 0.000 1.178 175 H CA 0.598 56.645 56.048 -0.001 0.000 1.419 175 H CB 1.243 31.022 29.762 0.028 0.000 1.458 175 H HN 0.657 nan 8.280 nan 0.000 0.605 176 A N 3.903 126.511 122.820 -0.353 0.000 2.311 176 A HA 0.482 4.803 4.320 0.001 0.000 0.306 176 A C -0.189 177.297 177.584 -0.163 0.000 1.189 176 A CA -0.342 51.590 52.037 -0.174 0.000 0.791 176 A CB 0.094 18.985 19.000 -0.182 0.000 1.172 176 A HN 1.023 nan 8.150 nan 0.000 0.481 177 V N 2.440 122.330 119.914 -0.039 0.000 3.016 177 V HA 0.136 4.257 4.120 0.001 0.000 0.221 177 V C 0.300 176.403 176.094 0.014 0.000 2.028 177 V CA 1.570 63.878 62.300 0.012 0.000 1.780 177 V CB -0.562 31.268 31.823 0.012 0.000 0.944 177 V HN 2.006 nan 8.190 nan 0.000 0.524 178 T N 1.364 115.959 114.554 0.068 0.000 2.858 178 T HA 0.863 5.214 4.350 0.001 0.000 0.285 178 T C 1.019 175.756 174.700 0.062 0.000 1.052 178 T CA -0.112 62.039 62.100 0.085 0.000 1.009 178 T CB 1.519 70.470 68.868 0.138 0.000 1.241 178 T HN 2.038 nan 8.240 nan 0.000 0.542 179 A N 0.794 123.653 122.820 0.065 0.000 1.859 179 A HA -0.057 4.264 4.320 0.001 0.000 0.217 179 A C 2.545 180.155 177.584 0.045 0.000 1.198 179 A CA 3.229 55.297 52.037 0.052 0.000 0.629 179 A CB -1.987 17.044 19.000 0.053 0.000 0.830 179 A HN 1.201 nan 8.150 nan 0.000 0.446 180 T N -0.632 113.952 114.554 0.050 0.000 2.529 180 T HA -0.279 4.072 4.350 0.001 0.000 0.261 180 T C 1.178 175.901 174.700 0.038 0.000 1.110 180 T CA 1.766 63.891 62.100 0.042 0.000 1.192 180 T CB -0.738 68.159 68.868 0.048 0.000 0.864 180 T HN 0.555 nan 8.240 nan 0.000 0.407 181 Q N 2.056 121.885 119.800 0.049 0.000 3.876 181 Q HA -0.101 4.240 4.340 0.001 0.000 0.376 181 Q C -0.525 175.494 176.000 0.031 0.000 1.135 181 Q CA -0.128 55.703 55.803 0.046 0.000 1.323 181 Q CB 0.022 28.795 28.738 0.058 0.000 1.018 181 Q HN 0.372 nan 8.270 nan 0.000 0.456 182 K N 1.025 121.439 120.400 0.023 0.000 2.586 182 K HA -0.092 4.229 4.320 0.001 0.000 0.280 182 K C 1.332 177.939 176.600 0.011 0.000 0.972 182 K CA 0.727 57.021 56.287 0.012 0.000 1.040 182 K CB -0.001 32.499 32.500 0.001 0.000 0.870 182 K HN 0.539 nan 8.250 nan 0.000 0.497 183 T N -2.113 112.446 114.554 0.007 0.000 3.113 183 T HA 0.027 4.378 4.350 0.001 0.000 0.263 183 T C 0.864 175.564 174.700 0.001 0.000 1.143 183 T CA 0.065 62.168 62.100 0.005 0.000 1.090 183 T CB 0.074 68.944 68.868 0.004 0.000 0.922 183 T HN 0.321 nan 8.240 nan 0.000 0.521 184 V N 1.269 121.181 119.914 -0.003 0.000 4.595 184 V HA 0.201 4.322 4.120 0.001 0.000 0.378 184 V C -1.441 174.645 176.094 -0.013 0.000 1.195 184 V CA -0.505 61.791 62.300 -0.007 0.000 1.916 184 V CB -0.541 31.277 31.823 -0.008 0.000 0.546 184 V HN 0.571 nan 8.190 nan 0.000 0.480 185 D N 2.107 122.500 120.400 -0.012 0.000 3.856 185 D HA 0.269 4.910 4.640 0.001 0.000 0.276 185 D C 0.492 176.772 176.300 -0.033 0.000 2.073 185 D CA 2.130 56.116 54.000 -0.024 0.000 1.163 185 D CB -1.034 39.748 40.800 -0.029 0.000 0.937 185 D HN 1.855 nan 8.370 nan 0.000 1.140 186 G N -1.800 106.965 108.800 -0.058 0.000 2.434 186 G HA2 0.225 4.186 3.960 0.001 0.000 0.671 186 G HA3 0.225 4.186 3.960 0.001 0.000 0.671 186 G C -2.881 171.959 174.900 -0.101 0.000 1.280 186 G CA -0.503 44.555 45.100 -0.070 0.000 0.975 186 G HN 0.646 nan 8.290 nan 0.000 0.510 187 P HA 0.345 nan 4.420 nan 0.000 0.266 187 P C 0.059 177.311 177.300 -0.080 0.000 1.193 187 P CA 0.591 63.619 63.100 -0.119 0.000 0.770 187 P CB 1.390 33.045 31.700 -0.074 0.000 0.836 188 S N 0.439 116.084 115.700 -0.091 0.000 3.078 188 S HA 0.306 4.777 4.470 0.001 0.000 0.248 188 S C 1.417 176.116 174.600 0.166 0.000 0.857 188 S CA 0.298 58.520 58.200 0.037 0.000 1.139 188 S CB -0.432 62.822 63.200 0.089 0.000 1.186 188 S HN 0.577 nan 8.310 nan 0.000 0.567 189 A N 2.081 124.944 122.820 0.072 0.000 2.040 189 A HA -0.321 3.999 4.320 0.001 0.000 0.232 189 A C 1.981 179.774 177.584 0.348 0.000 1.545 189 A CA 2.288 54.425 52.037 0.168 0.000 0.720 189 A CB -0.329 18.722 19.000 0.085 0.000 0.833 189 A HN 0.423 nan 8.150 nan 0.000 0.533 190 K N -1.392 119.160 120.400 0.253 0.000 2.387 190 K HA 0.065 4.386 4.320 0.001 0.000 0.197 190 K C 0.306 177.037 176.600 0.218 0.000 1.127 190 K CA 0.973 57.377 56.287 0.196 0.000 0.950 190 K CB -0.075 32.485 32.500 0.100 0.000 1.017 190 K HN 0.733 nan 8.250 nan 0.000 0.519 191 D N -0.691 119.851 120.400 0.237 0.000 2.587 191 D HA -0.010 4.631 4.640 0.001 0.000 0.233 191 D C 0.622 177.105 176.300 0.305 0.000 1.213 191 D CA -0.612 53.514 54.000 0.210 0.000 0.827 191 D CB -0.390 40.478 40.800 0.113 0.000 1.006 191 D HN -0.102 nan 8.370 nan 0.000 0.490 192 W N 1.688 122.994 121.300 0.010 0.000 2.000 192 W HA -0.322 4.338 4.660 0.001 0.000 0.349 192 W C 2.014 178.543 176.519 0.016 0.000 1.569 192 W CA 1.663 59.015 57.345 0.012 0.000 1.767 192 W CB -0.906 28.560 29.460 0.011 0.000 0.991 192 W HN 0.225 nan 8.180 nan 0.000 0.478 193 R N -0.201 120.457 120.500 0.263 0.000 2.334 193 R HA 0.239 4.580 4.340 0.001 0.000 0.220 193 R C 1.129 177.497 176.300 0.113 0.000 0.917 193 R CA 0.783 56.980 56.100 0.162 0.000 1.073 193 R CB -0.357 30.032 30.300 0.148 0.000 1.056 193 R HN 0.157 nan 8.270 nan 0.000 0.506 194 G N -1.344 107.520 108.800 0.107 0.000 4.552 194 G HA2 0.165 4.126 3.960 0.001 0.000 0.281 194 G HA3 0.165 4.126 3.960 0.001 0.000 0.281 194 G C 0.376 175.312 174.900 0.060 0.000 1.037 194 G CA -0.051 45.097 45.100 0.080 0.000 0.806 194 G HN 0.270 nan 8.290 nan 0.000 0.495 195 G N -0.109 108.719 108.800 0.046 0.000 2.815 195 G HA2 0.266 4.227 3.960 0.001 0.000 0.215 195 G HA3 0.266 4.227 3.960 0.001 0.000 0.215 195 G C 0.727 175.620 174.900 -0.011 0.000 1.054 195 G CA -0.231 44.871 45.100 0.003 0.000 0.832 195 G HN 0.281 nan 8.290 nan 0.000 0.557 196 R N 0.792 121.299 120.500 0.011 0.000 2.541 196 R HA 0.550 4.891 4.340 0.001 0.000 0.263 196 R C 0.795 177.103 176.300 0.013 0.000 1.112 196 R CA -0.618 55.486 56.100 0.007 0.000 1.170 196 R CB 0.145 30.459 30.300 0.023 0.000 1.167 196 R HN 0.003 nan 8.270 nan 0.000 0.582 197 G N 0.744 109.549 108.800 0.008 0.000 2.272 197 G HA2 0.273 4.234 3.960 0.001 0.000 0.274 197 G HA3 0.273 4.234 3.960 0.001 0.000 0.274 197 G C -0.048 174.863 174.900 0.017 0.000 1.136 197 G CA 0.391 45.497 45.100 0.009 0.000 1.098 197 G HN 0.613 nan 8.290 nan 0.000 0.425 198 A N 2.566 125.399 122.820 0.020 0.000 2.797 198 A HA 0.638 4.959 4.320 0.001 0.000 0.287 198 A C 1.560 179.156 177.584 0.020 0.000 1.369 198 A CA 0.488 52.542 52.037 0.028 0.000 0.968 198 A CB 0.181 19.204 19.000 0.038 0.000 1.069 198 A HN 1.384 nan 8.150 nan 0.000 0.571 199 A N -1.413 121.414 122.820 0.012 0.000 2.671 199 A HA 0.340 4.661 4.320 0.001 0.000 0.265 199 A C 1.137 178.722 177.584 0.002 0.000 1.148 199 A CA 0.191 52.231 52.037 0.006 0.000 0.977 199 A CB 0.272 19.273 19.000 0.002 0.000 1.242 199 A HN 0.412 nan 8.150 nan 0.000 0.591 200 Q N -0.317 119.485 119.800 0.004 0.000 2.422 200 Q HA 0.216 4.557 4.340 0.001 0.000 0.255 200 Q C -0.071 175.928 176.000 -0.002 0.000 0.864 200 Q CA 0.120 55.923 55.803 -0.001 0.000 0.968 200 Q CB 0.512 29.250 28.738 0.000 0.000 1.130 200 Q HN 0.620 nan 8.270 nan 0.000 0.556 201 N N 0.892 119.595 118.700 0.006 0.000 2.456 201 N HA 0.407 5.148 4.740 0.001 0.000 0.296 201 N C -1.080 174.437 175.510 0.012 0.000 1.102 201 N CA -0.364 52.692 53.050 0.009 0.000 0.924 201 N CB 1.684 40.186 38.487 0.025 0.000 1.186 201 N HN -0.032 nan 8.380 nan 0.000 0.492 202 I N 2.493 123.059 120.570 -0.007 0.000 2.297 202 I HA 0.282 4.453 4.170 0.001 0.000 0.291 202 I C -0.335 175.818 176.117 0.060 0.000 1.033 202 I CA -0.135 61.155 61.300 -0.016 0.000 1.253 202 I CB 0.586 38.488 38.000 -0.163 0.000 1.396 202 I HN 0.346 nan 8.210 nan 0.000 0.476 203 I N 8.973 129.626 120.570 0.138 0.000 2.502 203 I HA 0.313 4.484 4.170 0.001 0.000 0.276 203 I C -1.992 174.265 176.117 0.233 0.000 1.057 203 I CA -1.790 59.607 61.300 0.161 0.000 1.163 203 I CB 0.788 38.857 38.000 0.116 0.000 1.288 203 I HN 0.347 nan 8.210 nan 0.000 0.479 204 P HA -0.123 nan 4.420 nan 0.000 0.278 204 P C -0.405 176.927 177.300 0.053 0.000 1.369 204 P CA 0.118 63.321 63.100 0.171 0.000 0.994 204 P CB 0.374 32.150 31.700 0.127 0.000 0.984 205 S N -1.770 113.903 115.700 -0.046 0.000 2.596 205 S HA 0.377 4.848 4.470 0.001 0.000 0.305 205 S C -0.625 173.927 174.600 -0.081 0.000 1.086 205 S CA -0.409 57.767 58.200 -0.040 0.000 0.909 205 S CB -0.325 62.860 63.200 -0.026 0.000 1.106 205 S HN 0.587 nan 8.310 nan 0.000 0.450 206 S N 3.444 119.108 115.700 -0.060 0.000 2.560 206 S HA 0.570 5.040 4.470 0.001 0.000 0.276 206 S C 0.374 174.928 174.600 -0.076 0.000 1.350 206 S CA 0.307 58.467 58.200 -0.066 0.000 1.024 206 S CB 0.966 64.136 63.200 -0.050 0.000 0.864 206 S HN 1.180 nan 8.310 nan 0.000 0.536 207 T N -0.334 114.174 114.554 -0.076 0.000 2.718 207 T HA 0.583 4.933 4.350 0.001 0.000 0.306 207 T C -0.330 174.334 174.700 -0.061 0.000 1.485 207 T CA -0.189 61.866 62.100 -0.075 0.000 0.997 207 T CB 1.116 69.932 68.868 -0.086 0.000 1.504 207 T HN 1.119 nan 8.240 nan 0.000 0.497 208 G N 1.048 109.814 108.800 -0.057 0.000 3.628 208 G HA2 0.547 4.508 3.960 0.001 0.000 0.328 208 G HA3 0.547 4.508 3.960 0.001 0.000 0.328 208 G C 0.898 175.769 174.900 -0.047 0.000 1.200 208 G CA 0.333 45.403 45.100 -0.050 0.000 1.364 208 G HN 0.851 nan 8.290 nan 0.000 0.503 209 A N 1.976 124.769 122.820 -0.045 0.000 1.854 209 A HA 0.322 4.643 4.320 0.001 0.000 0.214 209 A C 2.722 180.281 177.584 -0.042 0.000 1.192 209 A CA 1.943 53.956 52.037 -0.040 0.000 0.611 209 A CB -0.573 18.405 19.000 -0.037 0.000 0.832 209 A HN 0.920 nan 8.150 nan 0.000 0.442 210 A N -0.072 122.723 122.820 -0.041 0.000 1.851 210 A HA -0.136 4.185 4.320 0.001 0.000 0.216 210 A C 1.962 179.519 177.584 -0.044 0.000 1.195 210 A CA 1.856 53.868 52.037 -0.041 0.000 0.622 210 A CB -0.565 18.412 19.000 -0.038 0.000 0.831 210 A HN 0.367 nan 8.150 nan 0.000 0.444 211 K N -0.892 119.483 120.400 -0.042 0.000 2.596 211 K HA -0.261 4.059 4.320 0.001 0.000 0.221 211 K C 1.997 178.569 176.600 -0.046 0.000 0.670 211 K CA 1.353 57.616 56.287 -0.041 0.000 0.849 211 K CB -1.301 31.175 32.500 -0.040 0.000 0.271 211 K HN 0.479 nan 8.250 nan 0.000 1.056 212 A N 0.541 123.334 122.820 -0.045 0.000 2.032 212 A HA -0.131 4.189 4.320 0.001 0.000 0.221 212 A C 2.545 180.093 177.584 -0.060 0.000 1.165 212 A CA 2.116 54.123 52.037 -0.050 0.000 0.645 212 A CB -0.514 18.463 19.000 -0.038 0.000 0.807 212 A HN 0.262 nan 8.150 nan 0.000 0.453 213 V N -0.448 119.432 119.914 -0.057 0.000 2.255 213 V HA -0.110 4.011 4.120 0.001 0.000 0.243 213 V C 2.843 178.894 176.094 -0.072 0.000 1.038 213 V CA 1.824 64.086 62.300 -0.063 0.000 1.008 213 V CB -1.476 30.313 31.823 -0.057 0.000 0.645 213 V HN 0.578 nan 8.190 nan 0.000 0.449 214 G N -0.341 108.418 108.800 -0.067 0.000 2.628 214 G HA2 -0.345 3.616 3.960 0.001 0.000 0.217 214 G HA3 -0.345 3.616 3.960 0.001 0.000 0.217 214 G C 1.559 176.414 174.900 -0.075 0.000 1.240 214 G CA 1.013 46.071 45.100 -0.070 0.000 0.792 214 G HN 0.344 nan 8.290 nan 0.000 0.593 215 K N 0.205 120.562 120.400 -0.072 0.000 2.588 215 K HA -0.016 4.305 4.320 0.001 0.000 0.196 215 K C 1.833 178.367 176.600 -0.110 0.000 1.044 215 K CA 0.896 57.133 56.287 -0.083 0.000 0.934 215 K CB -0.151 32.305 32.500 -0.073 0.000 0.773 215 K HN 0.319 nan 8.250 nan 0.000 0.489 216 V N -0.483 119.368 119.914 -0.105 0.000 3.102 216 V HA 0.198 4.319 4.120 0.001 0.000 0.225 216 V C 0.406 176.439 176.094 -0.101 0.000 1.301 216 V CA -0.074 62.153 62.300 -0.121 0.000 1.308 216 V CB 0.532 32.297 31.823 -0.096 0.000 1.129 216 V HN 0.187 nan 8.190 nan 0.000 0.502 217 I N 2.213 122.731 120.570 -0.087 0.000 2.503 217 I HA 0.415 4.586 4.170 0.001 0.000 0.277 217 I C -1.418 174.644 176.117 -0.090 0.000 1.078 217 I CA -2.095 59.157 61.300 -0.080 0.000 1.184 217 I CB 1.682 39.638 38.000 -0.074 0.000 1.353 217 I HN 0.118 nan 8.210 nan 0.000 0.490 218 P HA -0.304 nan 4.420 nan 0.000 0.216 218 P C 1.026 178.284 177.300 -0.070 0.000 1.151 218 P CA 1.971 65.032 63.100 -0.064 0.000 0.953 218 P CB 0.107 31.781 31.700 -0.043 0.000 0.789 219 E N -1.261 118.899 120.200 -0.066 0.000 2.279 219 E HA -0.212 4.139 4.350 0.001 0.000 0.205 219 E C 1.822 178.336 176.600 -0.143 0.000 1.028 219 E CA 1.027 57.380 56.400 -0.077 0.000 0.830 219 E CB -0.408 29.259 29.700 -0.055 0.000 0.736 219 E HN 0.198 nan 8.360 nan 0.000 0.478 220 L N 0.595 121.708 121.223 -0.183 0.000 2.130 220 L HA -0.043 4.298 4.340 0.001 0.000 0.200 220 L C 1.291 178.105 176.870 -0.092 0.000 1.075 220 L CA 0.831 55.572 54.840 -0.165 0.000 0.768 220 L CB -1.344 40.606 42.059 -0.182 0.000 0.933 220 L HN 0.106 nan 8.230 nan 0.000 0.451 221 D N 1.449 121.800 120.400 -0.081 0.000 5.490 221 D HA -0.091 4.549 4.640 0.001 0.000 0.188 221 D C 1.053 177.325 176.300 -0.047 0.000 1.203 221 D CA 1.132 55.096 54.000 -0.059 0.000 0.820 221 D CB -0.634 40.133 40.800 -0.055 0.000 1.284 221 D HN 0.613 nan 8.370 nan 0.000 0.662 222 G N 1.411 110.185 108.800 -0.044 0.000 4.106 222 G HA2 -0.136 3.825 3.960 0.001 0.000 0.220 222 G HA3 -0.136 3.825 3.960 0.001 0.000 0.220 222 G C 0.862 175.747 174.900 -0.025 0.000 0.853 222 G CA -0.128 44.953 45.100 -0.031 0.000 0.920 222 G HN 0.349 nan 8.290 nan 0.000 0.715 223 K N 0.335 120.716 120.400 -0.031 0.000 2.374 223 K HA 0.518 4.839 4.320 0.001 0.000 0.202 223 K C 0.289 176.879 176.600 -0.017 0.000 1.040 223 K CA 0.067 56.342 56.287 -0.020 0.000 1.085 223 K CB 1.294 33.779 32.500 -0.026 0.000 0.873 223 K HN 0.363 nan 8.250 nan 0.000 0.539 224 L N -0.152 121.056 121.223 -0.025 0.000 2.393 224 L HA 0.510 4.851 4.340 0.001 0.000 0.260 224 L C -0.504 176.351 176.870 -0.025 0.000 1.002 224 L CA -0.619 54.208 54.840 -0.021 0.000 0.818 224 L CB 2.556 44.599 42.059 -0.026 0.000 1.369 224 L HN -0.191 nan 8.230 nan 0.000 0.412 225 T N -0.197 114.342 114.554 -0.024 0.000 2.786 225 T HA 0.788 5.138 4.350 0.001 0.000 0.316 225 T C -0.969 173.709 174.700 -0.036 0.000 1.503 225 T CA 0.034 62.116 62.100 -0.030 0.000 1.019 225 T CB 2.080 70.932 68.868 -0.027 0.000 1.415 225 T HN 0.932 nan 8.240 nan 0.000 0.496 226 G N 0.852 109.623 108.800 -0.048 0.000 2.634 226 G HA2 0.738 4.699 3.960 0.001 0.000 0.309 226 G HA3 0.738 4.699 3.960 0.001 0.000 0.309 226 G C -1.524 173.319 174.900 -0.094 0.000 1.299 226 G CA -0.345 44.716 45.100 -0.065 0.000 0.798 226 G HN 0.981 nan 8.290 nan 0.000 0.490 227 M N -2.008 117.513 119.600 -0.132 0.000 3.008 227 M HA 0.903 5.383 4.480 0.001 0.000 0.271 227 M C -1.041 175.114 176.300 -0.241 0.000 1.265 227 M CA -1.016 54.163 55.300 -0.202 0.000 0.817 227 M CB 1.782 34.227 32.600 -0.259 0.000 1.638 227 M HN 1.710 nan 8.290 nan 0.000 0.479 228 A N 0.454 123.082 122.820 -0.320 0.000 2.572 228 A HA 0.901 5.222 4.320 0.001 0.000 0.295 228 A C -2.112 175.273 177.584 -0.332 0.000 1.072 228 A CA -0.634 51.252 52.037 -0.252 0.000 0.691 228 A CB 1.417 20.359 19.000 -0.097 0.000 1.291 228 A HN 0.778 nan 8.150 nan 0.000 0.404 229 F N 1.475 121.453 119.950 0.046 0.000 2.507 229 F HA 0.472 5.000 4.527 0.001 0.000 0.328 229 F C 0.683 176.528 175.800 0.074 0.000 1.136 229 F CA -0.660 57.367 58.000 0.045 0.000 0.930 229 F CB 2.079 41.096 39.000 0.027 0.000 1.166 229 F HN 0.482 nan 8.300 nan 0.000 0.436 230 R N 3.331 123.993 120.500 0.270 0.000 2.254 230 R HA 0.619 4.959 4.340 0.001 0.000 0.318 230 R C -0.696 175.685 176.300 0.135 0.000 1.031 230 R CA -0.646 55.569 56.100 0.191 0.000 0.905 230 R CB 1.627 32.027 30.300 0.166 0.000 1.050 230 R HN 0.519 nan 8.270 nan 0.000 0.456 231 V N 0.215 120.182 119.914 0.088 0.000 3.046 231 V HA 0.422 4.543 4.120 0.001 0.000 0.316 231 V C -1.987 174.121 176.094 0.023 0.000 1.104 231 V CA -2.418 59.909 62.300 0.044 0.000 1.006 231 V CB 1.868 33.713 31.823 0.037 0.000 1.058 231 V HN 0.382 nan 8.190 nan 0.000 0.440 232 P HA -0.179 nan 4.420 nan 0.000 0.216 232 P C 0.729 178.023 177.300 -0.009 0.000 1.167 232 P CA 2.006 65.106 63.100 0.000 0.000 0.933 232 P CB -0.557 31.140 31.700 -0.004 0.000 0.793 233 T N 1.430 115.978 114.554 -0.010 0.000 2.348 233 T HA -0.125 4.226 4.350 0.001 0.000 0.204 233 T C -1.405 173.272 174.700 -0.040 0.000 0.998 233 T CA 0.514 62.600 62.100 -0.023 0.000 1.318 233 T CB -0.422 68.440 68.868 -0.011 0.000 0.994 233 T HN 0.286 nan 8.240 nan 0.000 0.400 234 P HA 0.063 nan 4.420 nan 0.000 0.221 234 P C 0.690 177.941 177.300 -0.081 0.000 1.155 234 P CA 1.159 64.220 63.100 -0.065 0.000 0.812 234 P CB 0.374 32.029 31.700 -0.075 0.000 0.801 235 D N -2.093 118.260 120.400 -0.079 0.000 2.583 235 D HA 0.094 4.735 4.640 0.001 0.000 0.282 235 D C 0.689 176.964 176.300 -0.041 0.000 1.485 235 D CA 0.055 54.014 54.000 -0.069 0.000 0.834 235 D CB 0.295 41.048 40.800 -0.078 0.000 1.258 235 D HN -0.213 nan 8.370 nan 0.000 0.470 236 V N -0.499 119.395 119.914 -0.035 0.000 5.707 236 V HA 0.692 4.813 4.120 0.001 0.000 0.154 236 V C -0.098 175.934 176.094 -0.104 0.000 1.079 236 V CA -0.036 62.276 62.300 0.021 0.000 1.339 236 V CB 0.914 32.817 31.823 0.133 0.000 2.372 236 V HN 0.135 nan 8.190 nan 0.000 0.319 237 S N -1.215 114.454 115.700 -0.050 0.000 3.208 237 S HA 0.036 4.507 4.470 0.001 0.000 0.204 237 S C -1.459 173.005 174.600 -0.226 0.000 0.467 237 S CA 0.109 58.127 58.200 -0.303 0.000 0.712 237 S CB 0.219 62.947 63.200 -0.787 0.000 0.789 237 S HN 1.088 nan 8.310 nan 0.000 0.704 238 V N 5.976 125.823 119.914 -0.111 0.000 2.487 238 V HA 0.885 5.006 4.120 0.001 0.000 0.298 238 V C -0.208 175.840 176.094 -0.077 0.000 1.028 238 V CA -0.193 62.002 62.300 -0.175 0.000 0.860 238 V CB 1.689 33.196 31.823 -0.526 0.000 0.991 238 V HN 1.061 nan 8.190 nan 0.000 0.427 239 V N 6.506 126.423 119.914 0.005 0.000 2.439 239 V HA 0.581 4.702 4.120 0.001 0.000 0.282 239 V C -0.487 175.570 176.094 -0.062 0.000 1.039 239 V CA -0.165 62.166 62.300 0.053 0.000 0.913 239 V CB 1.615 33.541 31.823 0.171 0.000 0.983 239 V HN 1.017 nan 8.190 nan 0.000 0.460 240 D N 5.391 125.762 120.400 -0.049 0.000 2.256 240 D HA 0.441 5.081 4.640 0.001 0.000 0.240 240 D C -1.194 175.078 176.300 -0.046 0.000 1.062 240 D CA -0.254 53.701 54.000 -0.075 0.000 0.832 240 D CB 1.819 42.574 40.800 -0.075 0.000 1.135 240 D HN 0.584 nan 8.370 nan 0.000 0.484 241 L N 3.110 124.305 121.223 -0.047 0.000 2.439 241 L HA 0.422 4.763 4.340 0.001 0.000 0.270 241 L C -0.936 175.895 176.870 -0.064 0.000 0.972 241 L CA -0.195 54.624 54.840 -0.034 0.000 0.836 241 L CB 2.083 44.145 42.059 0.004 0.000 1.255 241 L HN 0.211 nan 8.230 nan 0.000 0.404 242 T N 4.348 118.846 114.554 -0.094 0.000 2.824 242 T HA 0.705 5.056 4.350 0.001 0.000 0.280 242 T C -0.762 173.877 174.700 -0.102 0.000 0.995 242 T CA -0.432 61.556 62.100 -0.185 0.000 1.009 242 T CB 1.600 70.290 68.868 -0.296 0.000 0.955 242 T HN 0.588 nan 8.240 nan 0.000 0.452 243 V N 1.559 121.408 119.914 -0.107 0.000 2.808 243 V HA 0.690 4.810 4.120 0.001 0.000 0.308 243 V C -0.566 175.586 176.094 0.097 0.000 1.099 243 V CA -1.392 60.920 62.300 0.019 0.000 0.920 243 V CB 1.926 33.774 31.823 0.042 0.000 1.014 243 V HN 0.899 nan 8.190 nan 0.000 0.425 244 R N 4.117 124.741 120.500 0.206 0.000 2.216 244 R HA 0.505 4.846 4.340 0.001 0.000 0.332 244 R C -0.048 176.344 176.300 0.154 0.000 1.056 244 R CA -0.502 55.755 56.100 0.261 0.000 0.901 244 R CB 1.190 31.618 30.300 0.213 0.000 1.039 244 R HN 1.005 nan 8.270 nan 0.000 0.456 245 L N 3.386 124.689 121.223 0.134 0.000 2.071 245 L HA 0.124 4.464 4.340 0.001 0.000 0.201 245 L C 1.459 178.405 176.870 0.127 0.000 1.076 245 L CA 1.837 56.746 54.840 0.116 0.000 0.755 245 L CB -0.299 41.801 42.059 0.069 0.000 0.915 245 L HN 1.082 nan 8.230 nan 0.000 0.445 246 G N -0.720 108.145 108.800 0.108 0.000 2.793 246 G HA2 -0.193 3.768 3.960 0.001 0.000 0.197 246 G HA3 -0.193 3.768 3.960 0.001 0.000 0.197 246 G C -0.050 174.909 174.900 0.097 0.000 2.112 246 G CA -0.465 44.694 45.100 0.098 0.000 1.556 246 G HN 0.116 nan 8.290 nan 0.000 0.534 247 K N 2.703 123.190 120.400 0.145 0.000 2.253 247 K HA 0.579 4.900 4.320 0.001 0.000 0.277 247 K C 0.232 176.926 176.600 0.157 0.000 1.053 247 K CA -0.214 56.168 56.287 0.158 0.000 0.892 247 K CB 1.252 33.880 32.500 0.213 0.000 1.102 247 K HN 0.533 nan 8.250 nan 0.000 0.469 248 E N 1.266 121.526 120.200 0.099 0.000 2.485 248 E HA -0.011 4.340 4.350 0.001 0.000 0.266 248 E C 0.175 176.819 176.600 0.074 0.000 1.090 248 E CA 0.424 56.861 56.400 0.063 0.000 0.987 248 E CB 0.248 29.978 29.700 0.050 0.000 0.974 248 E HN 0.826 nan 8.360 nan 0.000 0.455 249 C N -1.033 118.259 119.300 -0.013 0.000 3.293 249 C HA 0.616 5.076 4.460 0.001 0.000 0.352 249 C C -1.413 173.519 174.990 -0.097 0.000 1.607 249 C CA -0.474 58.508 59.018 -0.060 0.000 1.129 249 C CB 0.577 28.148 27.740 -0.280 0.000 1.854 249 C HN 0.771 nan 8.230 nan 0.000 0.414 250 S N -0.920 114.705 115.700 -0.126 0.000 2.571 250 S HA 0.519 4.990 4.470 0.001 0.000 0.284 250 S C 0.016 174.574 174.600 -0.069 0.000 1.128 250 S CA 0.219 58.395 58.200 -0.041 0.000 0.970 250 S CB 1.164 64.371 63.200 0.012 0.000 1.039 250 S HN 2.070 nan 8.310 nan 0.000 0.485 251 Y N 2.508 122.772 120.300 -0.060 0.000 2.261 251 Y HA -0.464 4.087 4.550 0.001 0.000 0.264 251 Y C 1.971 177.879 175.900 0.013 0.000 1.313 251 Y CA 2.757 60.844 58.100 -0.022 0.000 1.079 251 Y CB -0.320 38.153 38.460 0.021 0.000 0.888 251 Y HN 0.949 nan 8.280 nan 0.000 0.523 252 D N 0.107 120.429 120.400 -0.130 0.000 2.205 252 D HA -0.286 4.355 4.640 0.001 0.000 0.190 252 D C 1.603 177.782 176.300 -0.202 0.000 1.002 252 D CA 2.376 56.286 54.000 -0.151 0.000 0.848 252 D CB -0.598 40.194 40.800 -0.012 0.000 0.975 252 D HN 0.614 nan 8.370 nan 0.000 0.449 253 D N -0.551 119.779 120.400 -0.117 0.000 2.221 253 D HA -0.132 4.509 4.640 0.001 0.000 0.204 253 D C 2.063 178.345 176.300 -0.030 0.000 0.982 253 D CA 0.460 54.476 54.000 0.026 0.000 0.857 253 D CB -0.029 40.932 40.800 0.267 0.000 0.934 253 D HN 0.276 nan 8.370 nan 0.000 0.475 254 I N 1.142 121.537 120.570 -0.291 0.000 2.236 254 I HA -0.298 3.873 4.170 0.001 0.000 0.249 254 I C 2.008 177.915 176.117 -0.351 0.000 1.102 254 I CA 1.398 62.513 61.300 -0.308 0.000 1.365 254 I CB -0.947 36.800 38.000 -0.421 0.000 1.051 254 I HN 0.129 nan 8.210 nan 0.000 0.420 255 K N 1.252 121.459 120.400 -0.321 0.000 1.968 255 K HA -0.018 4.303 4.320 0.001 0.000 0.215 255 K C 2.248 178.735 176.600 -0.188 0.000 1.040 255 K CA 1.460 57.667 56.287 -0.134 0.000 0.959 255 K CB -0.869 31.633 32.500 0.003 0.000 0.740 255 K HN 0.259 nan 8.250 nan 0.000 0.443 256 A N 1.919 124.648 122.820 -0.151 0.000 1.940 256 A HA -0.258 4.063 4.320 0.001 0.000 0.221 256 A C 2.456 179.938 177.584 -0.171 0.000 1.190 256 A CA 2.786 54.722 52.037 -0.169 0.000 0.647 256 A CB -0.947 17.999 19.000 -0.089 0.000 0.821 256 A HN 0.463 nan 8.150 nan 0.000 0.457 257 A N -1.156 121.596 122.820 -0.113 0.000 1.869 257 A HA -0.245 4.076 4.320 0.001 0.000 0.218 257 A C 2.227 179.709 177.584 -0.170 0.000 1.203 257 A CA 2.425 54.407 52.037 -0.093 0.000 0.638 257 A CB -0.530 18.501 19.000 0.051 0.000 0.831 257 A HN 0.522 nan 8.150 nan 0.000 0.450 258 M N -1.212 118.219 119.600 -0.283 0.000 2.319 258 M HA -0.039 4.442 4.480 0.001 0.000 0.265 258 M C 2.052 178.198 176.300 -0.256 0.000 1.068 258 M CA 1.734 56.863 55.300 -0.285 0.000 1.118 258 M CB -0.075 32.219 32.600 -0.511 0.000 1.395 258 M HN 0.513 nan 8.290 nan 0.000 0.435 259 K N -0.997 119.153 120.400 -0.417 0.000 2.021 259 K HA -0.075 4.246 4.320 0.001 0.000 0.205 259 K C 1.711 178.164 176.600 -0.246 0.000 1.047 259 K CA 1.539 57.500 56.287 -0.544 0.000 0.943 259 K CB -0.141 31.900 32.500 -0.765 0.000 0.725 259 K HN 0.134 nan 8.250 nan 0.000 0.439 260 T N 0.899 115.332 114.554 -0.202 0.000 2.802 260 T HA -0.206 4.145 4.350 0.001 0.000 0.269 260 T C 1.629 176.277 174.700 -0.085 0.000 1.062 260 T CA 1.447 63.474 62.100 -0.121 0.000 1.133 260 T CB -0.227 68.579 68.868 -0.104 0.000 0.852 260 T HN 0.439 nan 8.240 nan 0.000 0.485 261 A N 0.797 123.564 122.820 -0.088 0.000 1.861 261 A HA 0.055 4.376 4.320 0.001 0.000 0.212 261 A C 2.484 180.065 177.584 -0.004 0.000 1.199 261 A CA 1.670 53.681 52.037 -0.042 0.000 0.613 261 A CB -1.221 17.753 19.000 -0.043 0.000 0.846 261 A HN 0.469 nan 8.150 nan 0.000 0.446 262 S N 0.445 116.147 115.700 0.003 0.000 2.414 262 S HA -0.318 4.153 4.470 0.001 0.000 0.241 262 S C 1.770 176.392 174.600 0.037 0.000 1.079 262 S CA 2.289 60.521 58.200 0.054 0.000 1.087 262 S CB -0.472 62.782 63.200 0.089 0.000 0.927 262 S HN 0.663 nan 8.310 nan 0.000 0.456 263 E N 0.649 120.851 120.200 0.003 0.000 2.045 263 E HA 0.146 4.497 4.350 0.001 0.000 0.190 263 E C 2.425 179.031 176.600 0.010 0.000 0.968 263 E CA 0.740 57.144 56.400 0.007 0.000 0.813 263 E CB -1.491 28.204 29.700 -0.009 0.000 0.780 263 E HN 0.553 nan 8.360 nan 0.000 0.455 264 G N 2.830 111.628 108.800 -0.004 0.000 2.955 264 G HA2 -0.252 3.709 3.960 0.001 0.000 0.210 264 G HA3 -0.252 3.709 3.960 0.001 0.000 0.210 264 G C -0.858 174.051 174.900 0.016 0.000 1.364 264 G CA 1.598 46.696 45.100 -0.003 0.000 0.788 264 G HN 0.285 nan 8.290 nan 0.000 0.715 265 P HA 0.213 nan 4.420 nan 0.000 0.219 265 P C 1.469 178.814 177.300 0.075 0.000 1.129 265 P CA -0.099 63.022 63.100 0.035 0.000 0.910 265 P CB 0.196 31.900 31.700 0.008 0.000 0.853 266 L N 0.402 121.670 121.223 0.075 0.000 2.711 266 L HA 0.032 4.373 4.340 0.001 0.000 0.242 266 L C 1.936 178.943 176.870 0.228 0.000 1.153 266 L CA 0.879 55.806 54.840 0.146 0.000 0.898 266 L CB -2.152 39.971 42.059 0.106 0.000 1.044 266 L HN 0.035 nan 8.230 nan 0.000 0.437 267 Q N 0.778 120.671 119.800 0.155 0.000 2.431 267 Q HA -0.352 3.989 4.340 0.001 0.000 0.367 267 Q C 1.902 177.930 176.000 0.047 0.000 0.892 267 Q CA 2.974 58.835 55.803 0.098 0.000 0.960 267 Q CB -1.054 27.739 28.738 0.092 0.000 1.038 267 Q HN 0.464 nan 8.270 nan 0.000 0.694 268 G N -1.880 106.875 108.800 -0.074 0.000 2.559 268 G HA2 -0.093 3.868 3.960 0.001 0.000 0.216 268 G HA3 -0.093 3.868 3.960 0.001 0.000 0.216 268 G C 0.818 175.502 174.900 -0.360 0.000 1.126 268 G CA 0.837 45.754 45.100 -0.306 0.000 0.778 268 G HN 0.409 nan 8.290 nan 0.000 0.543 269 F N -0.734 119.219 119.950 0.006 0.000 2.505 269 F HA 0.446 4.973 4.527 0.001 0.000 0.289 269 F C 0.980 176.797 175.800 0.029 0.000 1.101 269 F CA -0.155 57.848 58.000 0.005 0.000 1.446 269 F CB 0.330 39.323 39.000 -0.011 0.000 1.123 269 F HN -0.081 nan 8.300 nan 0.000 0.564 270 L N -0.087 121.262 121.223 0.210 0.000 2.334 270 L HA 0.587 4.927 4.340 0.001 0.000 0.276 270 L C 0.729 177.691 176.870 0.153 0.000 1.014 270 L CA -0.405 54.534 54.840 0.165 0.000 0.815 270 L CB 1.721 43.867 42.059 0.145 0.000 1.268 270 L HN 0.200 nan 8.230 nan 0.000 0.428 271 G N 2.257 111.165 108.800 0.181 0.000 2.651 271 G HA2 0.029 3.989 3.960 0.001 0.000 0.226 271 G HA3 0.029 3.989 3.960 0.001 0.000 0.226 271 G C -0.666 174.430 174.900 0.328 0.000 1.542 271 G CA 0.122 45.346 45.100 0.207 0.000 0.868 271 G HN 0.668 nan 8.290 nan 0.000 0.588 272 Y N -0.035 120.400 120.300 0.225 0.000 2.688 272 Y HA -0.071 4.480 4.550 0.001 0.000 0.027 272 Y C -0.639 175.406 175.900 0.242 0.000 1.920 272 Y CA 0.322 58.595 58.100 0.288 0.000 1.290 272 Y CB -0.989 37.601 38.460 0.218 0.000 1.952 272 Y HN 0.556 nan 8.280 nan 0.000 0.277 273 T N 5.750 120.044 114.554 -0.433 0.000 2.893 273 T HA 0.613 4.964 4.350 0.001 0.000 0.293 273 T C 0.140 174.597 174.700 -0.404 0.000 1.027 273 T CA 0.162 62.111 62.100 -0.253 0.000 0.988 273 T CB 1.301 70.200 68.868 0.051 0.000 1.043 273 T HN 0.643 nan 8.240 nan 0.000 0.461 274 E N 2.233 122.346 120.200 -0.145 0.000 2.641 274 E HA 0.082 4.433 4.350 0.001 0.000 0.224 274 E C -0.017 176.599 176.600 0.026 0.000 0.951 274 E CA -0.197 56.180 56.400 -0.038 0.000 1.102 274 E CB 0.641 30.403 29.700 0.104 0.000 1.091 274 E HN 0.699 nan 8.360 nan 0.000 0.507 275 D N 3.405 123.821 120.400 0.026 0.000 3.168 275 D HA -0.032 4.609 4.640 0.001 0.000 0.255 275 D C 0.174 176.486 176.300 0.019 0.000 1.314 275 D CA -0.033 53.986 54.000 0.031 0.000 0.900 275 D CB 0.076 40.898 40.800 0.038 0.000 1.072 275 D HN 0.049 nan 8.370 nan 0.000 0.487 276 D N 0.065 120.481 120.400 0.027 0.000 3.631 276 D HA -0.411 4.230 4.640 0.001 0.000 0.169 276 D C 1.884 178.204 176.300 0.034 0.000 1.088 276 D CA 2.144 56.167 54.000 0.038 0.000 0.808 276 D CB -0.998 39.817 40.800 0.026 0.000 0.446 276 D HN 0.418 nan 8.370 nan 0.000 0.415 277 V N -2.290 117.642 119.914 0.030 0.000 0.750 277 V HA -0.462 3.658 4.120 0.001 0.000 0.094 277 V C 1.993 178.080 176.094 -0.010 0.000 1.079 277 V CA 4.626 66.932 62.300 0.009 0.000 3.119 277 V CB -2.693 29.113 31.823 -0.028 0.000 0.411 277 V HN 2.310 nan 8.190 nan 0.000 0.336 278 V N -2.291 117.554 119.914 -0.115 0.000 3.789 278 V HA 0.128 4.249 4.120 0.001 0.000 0.471 278 V C 0.109 175.995 176.094 -0.347 0.000 1.698 278 V CA 1.682 63.787 62.300 -0.326 0.000 2.193 278 V CB -1.877 29.814 31.823 -0.220 0.000 2.150 278 V HN 2.997 nan 8.190 nan 0.000 0.522 279 S N -0.760 114.539 115.700 -0.669 0.000 2.872 279 S HA 0.366 4.837 4.470 0.001 0.000 0.289 279 S C -0.074 174.115 174.600 -0.685 0.000 1.245 279 S CA -0.178 57.687 58.200 -0.559 0.000 1.270 279 S CB 0.657 63.749 63.200 -0.180 0.000 1.344 279 S HN 2.011 nan 8.310 nan 0.000 0.438 280 S N 2.225 117.719 115.700 -0.342 0.000 3.237 280 S HA 0.029 4.500 4.470 0.001 0.000 0.255 280 S C 0.586 175.008 174.600 -0.296 0.000 1.127 280 S CA 0.199 58.275 58.200 -0.207 0.000 1.254 280 S CB -1.091 62.073 63.200 -0.059 0.000 1.022 280 S HN 0.426 nan 8.310 nan 0.000 0.477 281 D N 2.396 122.434 120.400 -0.604 0.000 2.084 281 D HA -0.132 4.509 4.640 0.001 0.000 0.231 281 D C 1.335 177.323 176.300 -0.521 0.000 1.023 281 D CA 0.953 54.556 54.000 -0.661 0.000 0.934 281 D CB -0.372 39.910 40.800 -0.864 0.000 1.205 281 D HN 0.412 nan 8.370 nan 0.000 0.485 282 F N 0.453 120.319 119.950 -0.140 0.000 2.266 282 F HA -0.255 4.273 4.527 0.001 0.000 0.278 282 F C 1.144 176.974 175.800 0.051 0.000 0.943 282 F CA 0.192 58.169 58.000 -0.038 0.000 1.315 282 F CB -1.251 37.733 39.000 -0.027 0.000 1.151 282 F HN 0.136 nan 8.300 nan 0.000 0.469 283 I N 1.835 122.455 120.570 0.084 0.000 3.192 283 I HA -0.036 4.135 4.170 0.001 0.000 0.314 283 I C 1.317 177.550 176.117 0.194 0.000 1.243 283 I CA 1.391 62.757 61.300 0.110 0.000 1.404 283 I CB -1.064 36.925 38.000 -0.019 0.000 1.374 283 I HN 0.444 nan 8.210 nan 0.000 0.522 284 G N 6.175 115.171 108.800 0.327 0.000 2.675 284 G HA2 -0.182 3.779 3.960 0.001 0.000 0.196 284 G HA3 -0.182 3.779 3.960 0.001 0.000 0.196 284 G C -0.200 174.893 174.900 0.323 0.000 0.679 284 G CA 0.222 45.545 45.100 0.372 0.000 0.886 284 G HN 0.984 nan 8.290 nan 0.000 0.320 285 D N 2.009 122.646 120.400 0.396 0.000 2.484 285 D HA -0.047 4.594 4.640 0.001 0.000 0.223 285 D C 0.024 176.405 176.300 0.135 0.000 1.350 285 D CA -0.527 53.623 54.000 0.250 0.000 0.940 285 D CB -0.653 40.336 40.800 0.316 0.000 1.525 285 D HN 0.425 nan 8.370 nan 0.000 0.504 286 N N 2.755 121.433 118.700 -0.038 0.000 2.411 286 N HA 0.049 4.790 4.740 0.001 0.000 0.282 286 N C 0.635 176.083 175.510 -0.104 0.000 1.322 286 N CA 0.665 53.572 53.050 -0.239 0.000 0.943 286 N CB 1.072 39.380 38.487 -0.299 0.000 1.266 286 N HN 0.406 nan 8.380 nan 0.000 0.486 287 R N 0.899 121.370 120.500 -0.048 0.000 3.040 287 R HA 0.287 4.628 4.340 0.001 0.000 0.097 287 R C 0.299 176.604 176.300 0.009 0.000 0.899 287 R CA 0.027 56.113 56.100 -0.024 0.000 0.710 287 R CB 0.200 30.528 30.300 0.047 0.000 0.643 287 R HN 0.251 nan 8.270 nan 0.000 0.353 288 S N -2.060 113.690 115.700 0.084 0.000 3.327 288 S HA 0.166 4.637 4.470 0.001 0.000 0.175 288 S C -1.611 173.055 174.600 0.111 0.000 0.888 288 S CA 0.386 58.660 58.200 0.123 0.000 1.332 288 S CB 0.128 63.445 63.200 0.196 0.000 1.191 288 S HN 0.677 nan 8.310 nan 0.000 0.367 289 S N 0.743 116.510 115.700 0.111 0.000 2.658 289 S HA 0.504 4.974 4.470 0.001 0.000 0.312 289 S C -1.594 173.066 174.600 0.101 0.000 1.006 289 S CA -0.485 57.780 58.200 0.109 0.000 0.855 289 S CB 0.517 63.769 63.200 0.086 0.000 1.053 289 S HN 0.827 nan 8.310 nan 0.000 0.455 290 I N 4.100 124.704 120.570 0.057 0.000 2.509 290 I HA 0.821 4.992 4.170 0.001 0.000 0.293 290 I C -1.075 175.145 176.117 0.172 0.000 1.020 290 I CA -1.028 60.322 61.300 0.084 0.000 1.088 290 I CB 1.234 39.201 38.000 -0.056 0.000 1.267 290 I HN 0.755 nan 8.210 nan 0.000 0.430 291 F N 7.854 127.862 119.950 0.096 0.000 2.410 291 F HA 0.399 4.927 4.527 0.001 0.000 0.348 291 F C -0.305 175.502 175.800 0.012 0.000 1.106 291 F CA -0.399 57.652 58.000 0.085 0.000 1.163 291 F CB 0.747 39.840 39.000 0.154 0.000 1.129 291 F HN 0.583 nan 8.300 nan 0.000 0.516 292 D N 5.957 126.095 120.400 -0.437 0.000 2.412 292 D HA 0.283 4.924 4.640 0.001 0.000 0.224 292 D C -0.867 175.020 176.300 -0.688 0.000 1.093 292 D CA -0.482 53.319 54.000 -0.332 0.000 0.850 292 D CB 1.226 42.074 40.800 0.080 0.000 1.046 292 D HN 0.758 nan 8.370 nan 0.000 0.507 293 A N 4.854 127.399 122.820 -0.458 0.000 2.544 293 A HA 0.390 4.710 4.320 0.001 0.000 0.301 293 A C 1.123 178.724 177.584 0.029 0.000 1.368 293 A CA 0.314 52.303 52.037 -0.081 0.000 1.045 293 A CB -0.535 18.537 19.000 0.120 0.000 1.129 293 A HN 0.841 nan 8.150 nan 0.000 0.540 294 K N 0.083 120.499 120.400 0.027 0.000 3.541 294 K HA -0.075 4.246 4.320 0.001 0.000 0.237 294 K C 0.059 176.618 176.600 -0.068 0.000 0.979 294 K CA 0.740 57.032 56.287 0.009 0.000 1.033 294 K CB -1.804 30.730 32.500 0.058 0.000 1.356 294 K HN 1.530 nan 8.250 nan 0.000 0.641 295 A N 1.505 124.271 122.820 -0.090 0.000 2.801 295 A HA 0.692 5.013 4.320 0.001 0.000 0.344 295 A C 0.992 178.486 177.584 -0.150 0.000 1.322 295 A CA 0.417 52.413 52.037 -0.068 0.000 0.913 295 A CB 0.601 19.632 19.000 0.052 0.000 1.140 295 A HN 1.384 nan 8.150 nan 0.000 0.487 296 G N 1.274 109.971 108.800 -0.172 0.000 2.145 296 G HA2 -0.061 3.900 3.960 0.001 0.000 0.145 296 G HA3 -0.061 3.900 3.960 0.001 0.000 0.145 296 G C -0.082 174.685 174.900 -0.223 0.000 1.017 296 G CA -0.014 44.970 45.100 -0.193 0.000 0.682 296 G HN 1.487 nan 8.290 nan 0.000 0.504 297 I N -2.619 117.796 120.570 -0.259 0.000 2.822 297 I HA 0.969 5.140 4.170 0.001 0.000 0.312 297 I C -0.367 175.491 176.117 -0.431 0.000 1.011 297 I CA -1.399 59.680 61.300 -0.369 0.000 1.105 297 I CB 1.784 39.521 38.000 -0.439 0.000 1.291 297 I HN 0.086 nan 8.210 nan 0.000 0.474 298 Q N 2.878 122.381 119.800 -0.496 0.000 2.646 298 Q HA 0.485 4.826 4.340 0.001 0.000 0.260 298 Q C -2.195 173.665 176.000 -0.233 0.000 0.975 298 Q CA -0.436 55.179 55.803 -0.313 0.000 0.936 298 Q CB 2.823 31.445 28.738 -0.194 0.000 1.591 298 Q HN 0.889 nan 8.270 nan 0.000 0.412 299 L N 0.807 121.958 121.223 -0.120 0.000 2.257 299 L HA 0.784 5.125 4.340 0.001 0.000 0.257 299 L C -0.974 175.917 176.870 0.034 0.000 1.033 299 L CA -0.540 54.304 54.840 0.008 0.000 0.835 299 L CB 2.322 44.451 42.059 0.116 0.000 1.398 299 L HN 0.873 nan 8.230 nan 0.000 0.429 300 S N 0.407 116.153 115.700 0.076 0.000 2.508 300 S HA 0.205 4.676 4.470 0.001 0.000 0.182 300 S C -0.286 174.384 174.600 0.116 0.000 0.683 300 S CA -0.474 57.787 58.200 0.102 0.000 0.912 300 S CB 1.300 64.576 63.200 0.127 0.000 1.441 300 S HN 0.793 nan 8.310 nan 0.000 0.414 301 K N 1.158 121.604 120.400 0.076 0.000 8.623 301 K HA -0.313 4.008 4.320 0.001 0.000 0.494 301 K C 0.862 177.496 176.600 0.055 0.000 0.366 301 K CA 3.141 59.464 56.287 0.061 0.000 1.954 301 K CB -1.732 30.805 32.500 0.061 0.000 0.699 301 K HN 1.469 nan 8.250 nan 0.000 0.968 302 T N -4.237 110.371 114.554 0.089 0.000 4.440 302 T HA 0.216 4.567 4.350 0.001 0.000 0.320 302 T C -0.485 174.318 174.700 0.172 0.000 0.880 302 T CA -0.190 61.959 62.100 0.081 0.000 0.813 302 T CB -0.824 68.083 68.868 0.065 0.000 1.037 302 T HN 0.206 nan 8.240 nan 0.000 0.588 303 F N 1.700 121.654 119.950 0.006 0.000 2.426 303 F HA 0.768 5.295 4.527 0.001 0.000 0.348 303 F C -0.734 175.076 175.800 0.017 0.000 1.124 303 F CA -0.858 57.149 58.000 0.012 0.000 1.008 303 F CB 1.415 40.421 39.000 0.009 0.000 1.139 303 F HN 0.128 nan 8.300 nan 0.000 0.452 304 V N 5.866 125.676 119.914 -0.173 0.000 3.181 304 V HA 0.532 4.653 4.120 0.001 0.000 0.308 304 V C -1.562 174.390 176.094 -0.237 0.000 1.214 304 V CA -0.780 61.432 62.300 -0.147 0.000 1.053 304 V CB 2.608 34.430 31.823 -0.001 0.000 1.069 304 V HN 0.735 nan 8.190 nan 0.000 0.441 305 K N 2.054 122.369 120.400 -0.141 0.000 2.443 305 K HA 0.800 5.121 4.320 0.001 0.000 0.252 305 K C -1.612 174.972 176.600 -0.026 0.000 0.933 305 K CA -0.476 55.734 56.287 -0.129 0.000 0.792 305 K CB 2.093 34.491 32.500 -0.169 0.000 1.185 305 K HN 0.729 nan 8.250 nan 0.000 0.425 306 V N -0.167 119.748 119.914 0.002 0.000 3.040 306 V HA 0.729 4.850 4.120 0.001 0.000 0.312 306 V C -1.220 174.838 176.094 -0.061 0.000 1.115 306 V CA -0.866 61.483 62.300 0.081 0.000 0.998 306 V CB 1.963 33.972 31.823 0.310 0.000 1.042 306 V HN 0.435 nan 8.190 nan 0.000 0.433 307 V N 1.928 121.733 119.914 -0.182 0.000 2.482 307 V HA 0.622 4.743 4.120 0.001 0.000 0.295 307 V C -0.134 175.768 176.094 -0.319 0.000 1.026 307 V CA 0.091 62.203 62.300 -0.314 0.000 0.856 307 V CB 1.783 33.352 31.823 -0.423 0.000 1.001 307 V HN 1.066 nan 8.190 nan 0.000 0.424 308 S N 4.379 119.960 115.700 -0.199 0.000 2.473 308 S HA 0.696 5.167 4.470 0.001 0.000 0.307 308 S C -1.207 173.311 174.600 -0.138 0.000 1.094 308 S CA -0.554 57.588 58.200 -0.098 0.000 1.070 308 S CB 1.058 64.312 63.200 0.089 0.000 1.019 308 S HN 0.591 nan 8.310 nan 0.000 0.480 309 W N 3.351 124.572 121.300 -0.131 0.000 2.516 309 W HA 0.574 5.235 4.660 0.001 0.000 0.343 309 W C 0.184 176.681 176.519 -0.036 0.000 1.094 309 W CA -0.917 56.355 57.345 -0.121 0.000 1.250 309 W CB -0.212 29.066 29.460 -0.303 0.000 1.308 309 W HN 0.647 nan 8.180 nan 0.000 0.588 310 Y N -0.201 120.196 120.300 0.162 0.000 2.732 310 Y HA 0.273 4.824 4.550 0.001 0.000 0.208 310 Y C 0.873 176.880 175.900 0.179 0.000 0.957 310 Y CA -0.252 57.930 58.100 0.138 0.000 1.169 310 Y CB -0.798 37.758 38.460 0.160 0.000 1.045 310 Y HN 0.404 nan 8.280 nan 0.000 0.467 311 D N -0.979 119.660 120.400 0.398 0.000 4.371 311 D HA -0.141 4.500 4.640 0.001 0.000 0.100 311 D C 0.724 177.252 176.300 0.379 0.000 0.414 311 D CA 0.587 54.791 54.000 0.340 0.000 0.595 311 D CB -1.688 39.343 40.800 0.385 0.000 1.610 311 D HN 0.491 nan 8.370 nan 0.000 0.104 312 N N 1.138 120.104 118.700 0.442 0.000 2.090 312 N HA -0.419 4.322 4.740 0.001 0.000 0.156 312 N C 1.240 176.955 175.510 0.341 0.000 0.679 312 N CA 2.568 55.893 53.050 0.458 0.000 0.868 312 N CB -0.816 37.860 38.487 0.315 0.000 0.926 312 N HN 0.620 nan 8.380 nan 0.000 1.155 313 E N -0.131 120.238 120.200 0.283 0.000 2.049 313 E HA -0.173 4.178 4.350 0.001 0.000 0.198 313 E C 1.422 178.279 176.600 0.428 0.000 1.007 313 E CA 1.772 58.362 56.400 0.317 0.000 0.809 313 E CB -0.315 29.582 29.700 0.327 0.000 0.749 313 E HN 0.701 nan 8.360 nan 0.000 0.450 314 F N -0.420 119.639 119.950 0.182 0.000 2.817 314 F HA 0.508 5.036 4.527 0.001 0.000 0.319 314 F C 1.127 176.974 175.800 0.078 0.000 1.136 314 F CA -0.009 58.037 58.000 0.075 0.000 1.177 314 F CB 0.199 39.118 39.000 -0.136 0.000 1.088 314 F HN -0.086 nan 8.300 nan 0.000 0.520 315 G N 0.689 109.638 108.800 0.248 0.000 2.404 315 G HA2 -0.264 3.697 3.960 0.001 0.000 0.214 315 G HA3 -0.264 3.697 3.960 0.001 0.000 0.214 315 G C 1.426 176.357 174.900 0.052 0.000 1.189 315 G CA 1.020 46.175 45.100 0.091 0.000 0.789 315 G HN 0.451 nan 8.290 nan 0.000 0.533 316 Y N 2.415 122.765 120.300 0.084 0.000 2.062 316 Y HA -0.307 4.244 4.550 0.001 0.000 0.276 316 Y C 3.159 179.084 175.900 0.042 0.000 1.189 316 Y CA 2.262 60.406 58.100 0.074 0.000 1.130 316 Y CB -0.410 38.120 38.460 0.117 0.000 0.959 316 Y HN 0.243 nan 8.280 nan 0.000 0.499 317 S N -0.272 115.439 115.700 0.018 0.000 2.387 317 S HA -0.304 4.167 4.470 0.001 0.000 0.230 317 S C 1.826 176.316 174.600 -0.183 0.000 1.035 317 S CA 1.401 59.575 58.200 -0.043 0.000 1.014 317 S CB -0.445 62.799 63.200 0.074 0.000 0.836 317 S HN 0.457 nan 8.310 nan 0.000 0.466 318 Q N 1.646 121.303 119.800 -0.237 0.000 2.020 318 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 318 Q C 2.261 178.149 176.000 -0.188 0.000 0.982 318 Q CA 1.452 57.113 55.803 -0.236 0.000 0.838 318 Q CB -0.347 28.233 28.738 -0.264 0.000 0.899 318 Q HN 0.354 nan 8.270 nan 0.000 0.423 319 R N -0.352 120.033 120.500 -0.193 0.000 2.154 319 R HA -0.180 4.161 4.340 0.001 0.000 0.236 319 R C 2.294 178.460 176.300 -0.224 0.000 1.121 319 R CA 1.832 57.827 56.100 -0.174 0.000 0.915 319 R CB -1.709 28.413 30.300 -0.296 0.000 0.856 319 R HN 0.273 nan 8.270 nan 0.000 0.431 320 V N 2.100 121.797 119.914 -0.363 0.000 2.242 320 V HA -0.339 3.782 4.120 0.001 0.000 0.257 320 V C 2.578 178.584 176.094 -0.147 0.000 1.073 320 V CA 2.208 64.373 62.300 -0.225 0.000 1.058 320 V CB -0.694 31.008 31.823 -0.202 0.000 0.664 320 V HN 0.201 nan 8.190 nan 0.000 0.451 321 I N 0.690 121.177 120.570 -0.137 0.000 2.091 321 I HA -0.283 3.888 4.170 0.001 0.000 0.240 321 I C 2.423 178.480 176.117 -0.100 0.000 1.046 321 I CA 2.046 63.279 61.300 -0.112 0.000 1.306 321 I CB -1.486 36.446 38.000 -0.114 0.000 1.018 321 I HN 0.509 nan 8.210 nan 0.000 0.404 322 D N 0.291 120.644 120.400 -0.079 0.000 2.084 322 D HA -0.193 4.448 4.640 0.001 0.000 0.194 322 D C 2.300 178.563 176.300 -0.061 0.000 0.990 322 D CA 0.855 54.840 54.000 -0.026 0.000 0.826 322 D CB -0.506 40.345 40.800 0.086 0.000 0.971 322 D HN 0.209 nan 8.370 nan 0.000 0.453 323 L N 1.614 122.776 121.223 -0.102 0.000 1.956 323 L HA -0.176 4.165 4.340 0.001 0.000 0.216 323 L C 2.410 179.181 176.870 -0.166 0.000 1.073 323 L CA 1.442 56.185 54.840 -0.162 0.000 0.762 323 L CB -1.036 40.933 42.059 -0.149 0.000 0.889 323 L HN 0.111 nan 8.230 nan 0.000 0.433 324 L N -0.285 120.852 121.223 -0.143 0.000 2.197 324 L HA -0.301 4.039 4.340 0.001 0.000 0.215 324 L C 2.513 179.252 176.870 -0.219 0.000 1.095 324 L CA 1.725 56.469 54.840 -0.160 0.000 0.764 324 L CB -0.352 41.632 42.059 -0.125 0.000 0.897 324 L HN 0.457 nan 8.230 nan 0.000 0.436 325 K N -1.695 118.614 120.400 -0.151 0.000 2.074 325 K HA -0.117 4.204 4.320 0.001 0.000 0.214 325 K C 1.825 178.370 176.600 -0.092 0.000 1.029 325 K CA 0.376 56.586 56.287 -0.129 0.000 0.966 325 K CB -0.537 31.919 32.500 -0.074 0.000 0.945 325 K HN 0.157 nan 8.250 nan 0.000 0.453 326 H N 1.343 120.333 119.070 -0.133 0.000 2.211 326 H HA -0.343 4.214 4.556 0.001 0.000 0.256 326 H C 1.952 177.221 175.328 -0.098 0.000 1.157 326 H CA 2.803 58.787 56.048 -0.108 0.000 1.270 326 H CB -0.384 29.301 29.762 -0.128 0.000 1.531 326 H HN 0.217 nan 8.280 nan 0.000 0.580 327 M N 0.033 119.560 119.600 -0.122 0.000 3.023 327 M HA -0.339 4.142 4.480 0.001 0.000 0.274 327 M C 2.559 178.842 176.300 -0.028 0.000 1.053 327 M CA 2.469 57.721 55.300 -0.079 0.000 1.063 327 M CB -0.595 31.914 32.600 -0.152 0.000 1.223 327 M HN 0.279 nan 8.290 nan 0.000 0.530 328 Q N 0.378 120.084 119.800 -0.157 0.000 2.129 328 Q HA -0.284 4.057 4.340 0.001 0.000 0.218 328 Q C 1.937 177.890 176.000 -0.079 0.000 1.040 328 Q CA 2.168 57.868 55.803 -0.171 0.000 0.913 328 Q CB -0.461 28.121 28.738 -0.259 0.000 1.030 328 Q HN 0.241 nan 8.270 nan 0.000 0.419 329 K N -0.417 119.916 120.400 -0.112 0.000 1.985 329 K HA -0.101 4.220 4.320 0.001 0.000 0.210 329 K C 2.015 178.557 176.600 -0.096 0.000 1.047 329 K CA 1.419 57.642 56.287 -0.106 0.000 0.932 329 K CB -0.670 31.755 32.500 -0.124 0.000 0.716 329 K HN 0.187 nan 8.250 nan 0.000 0.439 330 V N 2.685 122.517 119.914 -0.136 0.000 2.215 330 V HA -0.321 3.800 4.120 0.001 0.000 0.246 330 V C 2.083 178.167 176.094 -0.017 0.000 1.047 330 V CA 2.409 64.659 62.300 -0.083 0.000 0.999 330 V CB -0.653 31.132 31.823 -0.062 0.000 0.635 330 V HN 0.391 nan 8.190 nan 0.000 0.450 331 D N 0.142 120.582 120.400 0.066 0.000 2.170 331 D HA -0.121 4.520 4.640 0.001 0.000 0.193 331 D C 1.172 177.516 176.300 0.073 0.000 1.004 331 D CA 1.584 55.647 54.000 0.104 0.000 0.860 331 D CB -0.147 40.799 40.800 0.244 0.000 0.931 331 D HN 0.455 nan 8.370 nan 0.000 0.448 332 S N -0.331 115.402 115.700 0.056 0.000 2.554 332 S HA 0.625 5.096 4.470 0.001 0.000 0.278 332 S C 0.125 174.729 174.600 0.007 0.000 1.242 332 S CA -0.493 57.731 58.200 0.040 0.000 1.051 332 S CB 2.197 65.420 63.200 0.039 0.000 0.986 332 S HN 0.453 nan 8.310 nan 0.000 0.502 333 A N 0.000 122.824 122.820 0.007 0.000 2.254 333 A HA 0.000 4.321 4.320 0.001 0.000 0.244 333 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 333 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486