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 1gqe_1_A DATA FIRST_RESID 4 DATA SEQUENCE INPVNNRIQD LTERSDVLRG YLDYDAKKER LEEVNAELEQ PDVWNEPERA DATA SEQUENCE QALGKERSSL EAVVDTLDQX KQGLEDVSGL LELAVEADDE ETFNEAVAEL DATA SEQUENCE DALEEKLAQL EFRRXFSGEY DSADCYLDIQ AGSGGTEAQD WASXLERXYL DATA SEQUENCE RWAESRGFKT EIIEESEGEV AGIKSVTIKI SGDYAYGWLR TETGVHRLVR DATA SEQUENCE KSPFDSGGRR HTSFSSAFVY PEVDDDIDIE INPADLRIDV YRASGAGGQH DATA SEQUENCE VNRTESAVRI THIPTGIVTQ CQNDRSQHKN KDQAXKQXKA KLYEVEXQKK DATA SEQUENCE NAEKQAXEDN KSDIGWGSQI RSYVLDDSRI KDLRTGVETR NTQAVLDGSL DATA SEQUENCE DQFIEASLKA GL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.135 176.117 0.031 0.000 1.063 4 I CA 0.000 61.313 61.300 0.022 0.000 1.566 4 I CB 0.000 38.010 38.000 0.017 0.000 1.214 5 N N 7.066 125.795 118.700 0.048 0.000 2.497 5 N HA 0.255 4.998 4.740 0.005 0.000 0.268 5 N C -1.859 173.691 175.510 0.066 0.000 1.171 5 N CA -1.308 51.785 53.050 0.070 0.000 0.948 5 N CB 1.845 40.408 38.487 0.127 0.000 1.069 5 N HN 0.262 nan 8.380 nan 0.000 0.460 6 P HA -0.165 nan 4.420 nan 0.000 0.217 6 P C 1.331 178.665 177.300 0.056 0.000 1.148 6 P CA 0.873 64.003 63.100 0.050 0.000 0.834 6 P CB 0.350 32.078 31.700 0.047 0.000 0.783 7 V N -0.082 119.887 119.914 0.092 0.000 2.407 7 V HA -0.233 3.890 4.120 0.005 0.000 0.248 7 V C 2.125 178.231 176.094 0.020 0.000 1.055 7 V CA 1.825 64.164 62.300 0.065 0.000 1.049 7 V CB -1.147 30.731 31.823 0.092 0.000 0.662 7 V HN 0.201 nan 8.190 nan 0.000 0.455 8 N N 0.772 119.489 118.700 0.028 0.000 2.244 8 N HA -0.120 4.623 4.740 0.005 0.000 0.183 8 N C 1.636 177.149 175.510 0.004 0.000 1.016 8 N CA 1.179 54.233 53.050 0.008 0.000 0.866 8 N CB -0.369 38.128 38.487 0.016 0.000 0.980 8 N HN 0.524 nan 8.380 nan 0.000 0.430 9 N N 1.181 119.889 118.700 0.012 0.000 2.188 9 N HA -0.123 4.620 4.740 0.005 0.000 0.184 9 N C 1.823 177.334 175.510 0.002 0.000 1.018 9 N CA 0.525 53.579 53.050 0.006 0.000 0.858 9 N CB -0.209 38.284 38.487 0.010 0.000 0.989 9 N HN 0.370 nan 8.380 nan 0.000 0.426 10 R N 1.141 121.644 120.500 0.004 0.000 2.092 10 R HA 0.068 4.411 4.340 0.005 0.000 0.231 10 R C 2.148 178.443 176.300 -0.009 0.000 1.119 10 R CA 0.786 56.885 56.100 -0.001 0.000 0.970 10 R CB -0.259 30.043 30.300 0.003 0.000 0.864 10 R HN 0.117 nan 8.270 nan 0.000 0.440 11 I N 0.748 121.310 120.570 -0.014 0.000 2.208 11 I HA -0.290 3.883 4.170 0.005 0.000 0.245 11 I C 2.498 178.604 176.117 -0.018 0.000 1.097 11 I CA 1.359 62.646 61.300 -0.021 0.000 1.363 11 I CB -0.297 37.686 38.000 -0.029 0.000 1.051 11 I HN 0.324 nan 8.210 nan 0.000 0.413 12 Q N 1.175 120.966 119.800 -0.014 0.000 2.084 12 Q HA -0.273 4.070 4.340 0.005 0.000 0.202 12 Q C 1.663 177.654 176.000 -0.015 0.000 0.978 12 Q CA 2.236 58.031 55.803 -0.014 0.000 0.844 12 Q CB -0.319 28.412 28.738 -0.010 0.000 0.898 12 Q HN 0.512 nan 8.270 nan 0.000 0.426 13 D N -0.890 119.502 120.400 -0.013 0.000 2.117 13 D HA -0.153 4.490 4.640 0.005 0.000 0.197 13 D C 1.747 178.036 176.300 -0.018 0.000 0.987 13 D CA 1.350 55.341 54.000 -0.015 0.000 0.829 13 D CB -0.131 40.661 40.800 -0.012 0.000 0.961 13 D HN 0.390 nan 8.370 nan 0.000 0.460 14 L N -0.236 120.977 121.223 -0.016 0.000 2.056 14 L HA -0.118 4.226 4.340 0.005 0.000 0.207 14 L C 2.587 179.446 176.870 -0.019 0.000 1.078 14 L CA 1.396 56.226 54.840 -0.016 0.000 0.749 14 L CB -0.846 41.204 42.059 -0.014 0.000 0.901 14 L HN 0.122 nan 8.230 nan 0.000 0.433 15 T N -0.562 113.979 114.554 -0.021 0.000 2.684 15 T HA -0.205 4.148 4.350 0.005 0.000 0.267 15 T C 1.755 176.440 174.700 -0.025 0.000 1.036 15 T CA 1.480 63.566 62.100 -0.025 0.000 1.148 15 T CB -0.173 68.680 68.868 -0.025 0.000 0.863 15 T HN 0.388 nan 8.240 nan 0.000 0.436 16 E N 0.651 120.837 120.200 -0.023 0.000 2.085 16 E HA -0.125 4.228 4.350 0.005 0.000 0.194 16 E C 2.571 179.156 176.600 -0.025 0.000 0.994 16 E CA 0.923 57.309 56.400 -0.023 0.000 0.801 16 E CB -0.108 29.579 29.700 -0.022 0.000 0.743 16 E HN 0.381 nan 8.360 nan 0.000 0.453 17 R N 0.458 120.942 120.500 -0.027 0.000 2.092 17 R HA -0.095 4.248 4.340 0.005 0.000 0.231 17 R C 2.713 178.999 176.300 -0.025 0.000 1.119 17 R CA 1.503 57.584 56.100 -0.033 0.000 0.970 17 R CB -0.192 30.087 30.300 -0.035 0.000 0.864 17 R HN 0.164 nan 8.270 nan 0.000 0.440 18 S N 0.708 116.396 115.700 -0.019 0.000 2.383 18 S HA -0.119 4.355 4.470 0.005 0.000 0.227 18 S C 1.383 175.974 174.600 -0.016 0.000 1.026 18 S CA 1.199 59.391 58.200 -0.013 0.000 0.981 18 S CB -0.103 63.085 63.200 -0.019 0.000 0.818 18 S HN 0.157 nan 8.310 nan 0.000 0.472 19 D N 1.606 121.992 120.400 -0.023 0.000 2.144 19 D HA -0.022 4.621 4.640 0.005 0.000 0.199 19 D C 2.128 178.428 176.300 -0.001 0.000 0.984 19 D CA 0.966 54.952 54.000 -0.023 0.000 0.834 19 D CB -0.493 40.292 40.800 -0.025 0.000 0.955 19 D HN 0.337 nan 8.370 nan 0.000 0.465 20 V N 0.964 120.878 119.914 -0.001 0.000 2.343 20 V HA -0.205 3.918 4.120 0.005 0.000 0.247 20 V C 2.463 178.589 176.094 0.054 0.000 1.051 20 V CA 0.968 63.276 62.300 0.013 0.000 1.036 20 V CB -0.345 31.465 31.823 -0.022 0.000 0.654 20 V HN 0.135 nan 8.190 nan 0.000 0.451 21 L N -0.019 121.229 121.223 0.042 0.000 2.083 21 L HA -0.110 4.233 4.340 0.005 0.000 0.209 21 L C 2.594 179.544 176.870 0.133 0.000 1.083 21 L CA 1.823 56.720 54.840 0.094 0.000 0.752 21 L CB -0.739 41.354 42.059 0.056 0.000 0.899 21 L HN 0.212 nan 8.230 nan 0.000 0.433 22 R N -1.157 119.392 120.500 0.082 0.000 2.105 22 R HA -0.130 4.213 4.340 0.005 0.000 0.239 22 R C 2.130 178.496 176.300 0.111 0.000 1.135 22 R CA 1.240 57.394 56.100 0.089 0.000 0.967 22 R CB -0.836 29.453 30.300 -0.020 0.000 0.861 22 R HN 0.542 nan 8.270 nan 0.000 0.442 23 G N -0.239 108.615 108.800 0.090 0.000 2.395 23 G HA2 -0.293 3.671 3.960 0.005 0.000 0.214 23 G HA3 -0.293 3.671 3.960 0.005 0.000 0.214 23 G C 1.231 176.186 174.900 0.093 0.000 1.177 23 G CA 0.226 45.375 45.100 0.082 0.000 0.794 23 G HN 0.311 nan 8.290 nan 0.000 0.532 24 Y N 1.076 121.385 120.300 0.015 0.000 2.207 24 Y HA 0.033 4.586 4.550 0.005 0.000 0.287 24 Y C 2.102 178.015 175.900 0.022 0.000 1.156 24 Y CA 1.260 59.364 58.100 0.008 0.000 1.182 24 Y CB -0.031 38.422 38.460 -0.012 0.000 0.979 24 Y HN 0.074 nan 8.280 nan 0.000 0.521 25 L N 0.334 121.581 121.223 0.039 0.000 2.629 25 L HA 0.098 4.441 4.340 0.005 0.000 0.230 25 L C -0.357 176.511 176.870 -0.003 0.000 1.151 25 L CA 0.221 55.052 54.840 -0.014 0.000 0.924 25 L CB -0.529 41.602 42.059 0.119 0.000 1.137 25 L HN 0.082 nan 8.230 nan 0.000 0.457 26 D N -0.895 119.506 120.400 0.002 0.000 2.803 26 D HA -0.287 4.356 4.640 0.005 0.000 0.233 26 D C 0.817 177.157 176.300 0.067 0.000 1.182 26 D CA 0.568 54.583 54.000 0.024 0.000 0.726 26 D CB -0.881 39.904 40.800 -0.026 0.000 0.987 26 D HN 0.365 nan 8.370 nan 0.000 0.412 27 Y N 0.826 121.129 120.300 0.006 0.000 2.114 27 Y HA -0.316 4.237 4.550 0.005 0.000 0.282 27 Y C 1.896 177.802 175.900 0.010 0.000 1.165 27 Y CA 2.173 60.282 58.100 0.015 0.000 1.148 27 Y CB 0.124 38.596 38.460 0.019 0.000 0.972 27 Y HN 0.192 nan 8.280 nan 0.000 0.504 28 D N 0.186 120.671 120.400 0.142 0.000 2.104 28 D HA -0.212 4.431 4.640 0.005 0.000 0.194 28 D C 2.309 178.572 176.300 -0.062 0.000 0.994 28 D CA 1.605 55.629 54.000 0.039 0.000 0.830 28 D CB -0.688 40.170 40.800 0.098 0.000 0.959 28 D HN 0.518 nan 8.370 nan 0.000 0.452 29 A N 1.087 123.884 122.820 -0.038 0.000 1.877 29 A HA -0.202 4.121 4.320 0.005 0.000 0.216 29 A C 2.094 179.632 177.584 -0.077 0.000 1.186 29 A CA 1.543 53.553 52.037 -0.046 0.000 0.620 29 A CB -0.412 18.570 19.000 -0.030 0.000 0.822 29 A HN 0.135 nan 8.150 nan 0.000 0.443 30 K N -0.487 119.852 120.400 -0.101 0.000 2.147 30 K HA -0.144 4.179 4.320 0.005 0.000 0.205 30 K C 2.183 178.683 176.600 -0.166 0.000 1.049 30 K CA 1.568 57.789 56.287 -0.111 0.000 0.936 30 K CB -0.109 32.335 32.500 -0.094 0.000 0.722 30 K HN 0.514 nan 8.250 nan 0.000 0.446 31 K N 1.410 121.642 120.400 -0.280 0.000 2.097 31 K HA -0.195 4.128 4.320 0.005 0.000 0.205 31 K C 2.028 178.543 176.600 -0.142 0.000 1.050 31 K CA 1.430 57.547 56.287 -0.283 0.000 0.938 31 K CB 0.114 32.348 32.500 -0.442 0.000 0.718 31 K HN 0.115 nan 8.250 nan 0.000 0.442 32 E N 0.233 120.369 120.200 -0.107 0.000 2.072 32 E HA -0.236 4.117 4.350 0.005 0.000 0.191 32 E C 2.083 178.651 176.600 -0.054 0.000 0.985 32 E CA 0.919 57.282 56.400 -0.062 0.000 0.801 32 E CB 0.010 29.684 29.700 -0.044 0.000 0.750 32 E HN 0.075 nan 8.360 nan 0.000 0.452 33 R N 0.649 121.114 120.500 -0.058 0.000 2.096 33 R HA -0.119 4.224 4.340 0.005 0.000 0.235 33 R C 2.261 178.534 176.300 -0.045 0.000 1.127 33 R CA 1.051 57.123 56.100 -0.046 0.000 0.968 33 R CB -0.853 29.422 30.300 -0.041 0.000 0.861 33 R HN 0.315 nan 8.270 nan 0.000 0.440 34 L N 0.998 122.188 121.223 -0.055 0.000 2.083 34 L HA -0.075 4.268 4.340 0.005 0.000 0.209 34 L C 2.078 178.926 176.870 -0.037 0.000 1.083 34 L CA 2.215 57.028 54.840 -0.045 0.000 0.752 34 L CB -0.732 41.293 42.059 -0.056 0.000 0.899 34 L HN 0.440 nan 8.230 nan 0.000 0.433 35 E N -0.639 119.537 120.200 -0.039 0.000 2.072 35 E HA -0.234 4.119 4.350 0.005 0.000 0.191 35 E C 1.967 178.551 176.600 -0.027 0.000 0.985 35 E CA 1.342 57.725 56.400 -0.029 0.000 0.801 35 E CB -0.069 29.615 29.700 -0.027 0.000 0.750 35 E HN 0.649 nan 8.360 nan 0.000 0.452 36 E N -0.144 120.038 120.200 -0.031 0.000 2.051 36 E HA -0.180 4.173 4.350 0.005 0.000 0.192 36 E C 2.198 178.777 176.600 -0.035 0.000 0.991 36 E CA 1.483 57.864 56.400 -0.031 0.000 0.799 36 E CB 0.054 29.735 29.700 -0.032 0.000 0.748 36 E HN 0.155 nan 8.360 nan 0.000 0.449 37 V N 1.568 121.459 119.914 -0.037 0.000 2.407 37 V HA -0.274 3.850 4.120 0.005 0.000 0.248 37 V C 1.761 177.832 176.094 -0.040 0.000 1.055 37 V CA 1.970 64.244 62.300 -0.043 0.000 1.049 37 V CB -0.653 31.147 31.823 -0.039 0.000 0.662 37 V HN 0.273 nan 8.190 nan 0.000 0.455 38 N N 0.143 118.826 118.700 -0.028 0.000 2.120 38 N HA -0.142 4.601 4.740 0.005 0.000 0.188 38 N C 1.940 177.438 175.510 -0.020 0.000 1.024 38 N CA 1.239 54.278 53.050 -0.019 0.000 0.852 38 N CB -0.306 38.174 38.487 -0.012 0.000 1.003 38 N HN 0.486 nan 8.380 nan 0.000 0.424 39 A N 1.012 123.819 122.820 -0.022 0.000 1.877 39 A HA -0.198 4.125 4.320 0.005 0.000 0.216 39 A C 2.002 179.569 177.584 -0.028 0.000 1.186 39 A CA 1.378 53.403 52.037 -0.021 0.000 0.620 39 A CB -0.518 18.469 19.000 -0.020 0.000 0.822 39 A HN 0.321 nan 8.150 nan 0.000 0.443 40 E N -0.556 119.619 120.200 -0.042 0.000 2.268 40 E HA -0.052 4.301 4.350 0.005 0.000 0.195 40 E C 1.576 178.131 176.600 -0.075 0.000 0.995 40 E CA 0.509 56.874 56.400 -0.059 0.000 0.836 40 E CB -0.108 29.549 29.700 -0.072 0.000 0.763 40 E HN 0.647 nan 8.360 nan 0.000 0.491 41 L N 0.335 121.518 121.223 -0.065 0.000 2.509 41 L HA -0.000 4.343 4.340 0.005 0.000 0.222 41 L C 1.799 178.662 176.870 -0.011 0.000 1.123 41 L CA 0.298 55.098 54.840 -0.066 0.000 0.856 41 L CB -0.029 42.000 42.059 -0.051 0.000 0.985 41 L HN 0.094 nan 8.230 nan 0.000 0.456 42 E N -0.009 120.188 120.200 -0.005 0.000 2.072 42 E HA -0.159 4.194 4.350 0.005 0.000 0.190 42 E C 0.978 177.593 176.600 0.024 0.000 0.982 42 E CA 0.227 56.636 56.400 0.015 0.000 0.803 42 E CB 0.096 29.801 29.700 0.008 0.000 0.755 42 E HN 0.405 nan 8.360 nan 0.000 0.453 43 Q N 1.172 120.978 119.800 0.009 0.000 2.337 43 Q HA -0.016 4.327 4.340 0.005 0.000 0.270 43 Q C -1.880 174.147 176.000 0.045 0.000 1.002 43 Q CA -1.373 54.441 55.803 0.017 0.000 0.888 43 Q CB 0.968 29.706 28.738 -0.001 0.000 1.222 43 Q HN -0.131 nan 8.270 nan 0.000 0.400 44 P HA -0.099 nan 4.420 nan 0.000 0.217 44 P C -0.307 177.068 177.300 0.125 0.000 1.151 44 P CA 1.145 64.309 63.100 0.108 0.000 0.828 44 P CB 0.276 32.022 31.700 0.075 0.000 0.788 45 D N -1.170 119.272 120.400 0.070 0.000 2.392 45 D HA -0.090 4.553 4.640 0.005 0.000 0.228 45 D C 1.707 178.027 176.300 0.035 0.000 1.003 45 D CA 0.266 54.301 54.000 0.059 0.000 0.917 45 D CB -0.694 40.123 40.800 0.029 0.000 0.890 45 D HN -0.038 nan 8.370 nan 0.000 0.532 46 V N -0.671 119.242 119.914 -0.001 0.000 2.407 46 V HA -0.200 3.923 4.120 0.005 0.000 0.248 46 V C 0.964 176.934 176.094 -0.208 0.000 1.055 46 V CA 1.368 63.583 62.300 -0.141 0.000 1.049 46 V CB -0.287 31.387 31.823 -0.248 0.000 0.662 46 V HN 0.380 nan 8.190 nan 0.000 0.455 47 W N 0.461 121.758 121.300 -0.006 0.000 3.204 47 W HA 0.131 4.793 4.660 0.005 0.000 0.249 47 W C 2.084 178.599 176.519 -0.006 0.000 1.322 47 W CA 0.276 57.617 57.345 -0.006 0.000 1.593 47 W CB -0.655 28.802 29.460 -0.005 0.000 1.122 47 W HN 0.294 nan 8.180 nan 0.000 0.710 48 N N 0.752 119.530 118.700 0.129 0.000 2.453 48 N HA -0.105 4.638 4.740 0.005 0.000 0.183 48 N C -0.264 175.281 175.510 0.058 0.000 1.041 48 N CA 0.899 54.000 53.050 0.085 0.000 0.900 48 N CB 0.096 38.610 38.487 0.044 0.000 0.961 48 N HN 0.166 nan 8.380 nan 0.000 0.443 49 E N -0.726 119.491 120.200 0.027 0.000 3.108 49 E HA 0.203 4.556 4.350 0.005 0.000 0.228 49 E C -1.927 174.667 176.600 -0.009 0.000 1.176 49 E CA -1.690 54.710 56.400 0.001 0.000 0.881 49 E CB 1.578 31.254 29.700 -0.040 0.000 1.354 49 E HN -0.002 nan 8.360 nan 0.000 0.400 50 P HA -0.296 nan 4.420 nan 0.000 0.219 50 P C 0.809 178.146 177.300 0.062 0.000 1.161 50 P CA 1.547 64.778 63.100 0.217 0.000 0.909 50 P CB 0.363 32.212 31.700 0.249 0.000 0.793 51 E N -1.163 119.054 120.200 0.029 0.000 2.085 51 E HA -0.262 4.091 4.350 0.005 0.000 0.194 51 E C 2.215 178.770 176.600 -0.074 0.000 0.994 51 E CA 1.088 57.483 56.400 -0.009 0.000 0.801 51 E CB -0.336 29.359 29.700 -0.008 0.000 0.743 51 E HN 0.071 nan 8.360 nan 0.000 0.453 52 R N 1.305 121.740 120.500 -0.108 0.000 2.073 52 R HA -0.094 4.249 4.340 0.005 0.000 0.234 52 R C 2.089 178.237 176.300 -0.253 0.000 1.134 52 R CA 1.774 57.784 56.100 -0.150 0.000 0.952 52 R CB -0.750 29.469 30.300 -0.136 0.000 0.850 52 R HN 0.140 nan 8.270 nan 0.000 0.433 53 A N 0.368 122.927 122.820 -0.435 0.000 1.908 53 A HA -0.242 4.081 4.320 0.005 0.000 0.218 53 A C 2.199 179.440 177.584 -0.572 0.000 1.181 53 A CA 1.719 53.286 52.037 -0.784 0.000 0.627 53 A CB -0.746 17.153 19.000 -1.834 0.000 0.818 53 A HN 0.625 nan 8.150 nan 0.000 0.445 54 Q N -0.653 118.938 119.800 -0.347 0.000 2.050 54 Q HA -0.140 4.203 4.340 0.005 0.000 0.202 54 Q C 2.218 178.167 176.000 -0.084 0.000 0.980 54 Q CA 1.644 57.399 55.803 -0.081 0.000 0.840 54 Q CB -0.348 28.416 28.738 0.042 0.000 0.898 54 Q HN 0.616 nan 8.270 nan 0.000 0.424 55 A N 0.603 123.361 122.820 -0.104 0.000 1.902 55 A HA -0.157 4.166 4.320 0.005 0.000 0.217 55 A C 2.033 179.563 177.584 -0.090 0.000 1.181 55 A CA 1.169 53.155 52.037 -0.084 0.000 0.623 55 A CB -0.665 18.287 19.000 -0.080 0.000 0.818 55 A HN 0.449 nan 8.150 nan 0.000 0.443 56 L N -0.822 120.326 121.223 -0.126 0.000 2.056 56 L HA -0.106 4.237 4.340 0.005 0.000 0.207 56 L C 2.844 179.664 176.870 -0.083 0.000 1.078 56 L CA 1.033 55.805 54.840 -0.113 0.000 0.749 56 L CB -0.781 41.184 42.059 -0.156 0.000 0.901 56 L HN 0.493 nan 8.230 nan 0.000 0.433 57 G N -0.076 108.672 108.800 -0.087 0.000 2.418 57 G HA2 -0.308 3.655 3.960 0.005 0.000 0.217 57 G HA3 -0.308 3.655 3.960 0.005 0.000 0.217 57 G C 1.680 176.573 174.900 -0.011 0.000 1.158 57 G CA 0.891 45.975 45.100 -0.026 0.000 0.771 57 G HN 0.280 nan 8.290 nan 0.000 0.545 58 K N 0.470 120.855 120.400 -0.024 0.000 2.097 58 K HA -0.069 4.254 4.320 0.005 0.000 0.205 58 K C 2.323 178.912 176.600 -0.019 0.000 1.050 58 K CA 1.514 57.786 56.287 -0.025 0.000 0.938 58 K CB -0.176 32.294 32.500 -0.050 0.000 0.718 58 K HN 0.451 nan 8.250 nan 0.000 0.442 59 E N 0.646 120.829 120.200 -0.028 0.000 2.110 59 E HA -0.247 4.106 4.350 0.005 0.000 0.193 59 E C 2.142 178.744 176.600 0.004 0.000 0.988 59 E CA 0.978 57.369 56.400 -0.015 0.000 0.804 59 E CB -0.024 29.658 29.700 -0.029 0.000 0.745 59 E HN 0.244 nan 8.360 nan 0.000 0.458 60 R N 0.251 120.748 120.500 -0.004 0.000 2.081 60 R HA -0.137 4.206 4.340 0.005 0.000 0.235 60 R C 2.504 178.820 176.300 0.027 0.000 1.131 60 R CA 1.726 57.829 56.100 0.005 0.000 0.960 60 R CB -0.463 29.836 30.300 -0.001 0.000 0.856 60 R HN 0.086 nan 8.270 nan 0.000 0.436 61 S N -0.347 115.373 115.700 0.034 0.000 2.368 61 S HA -0.110 4.363 4.470 0.005 0.000 0.225 61 S C 1.903 176.556 174.600 0.087 0.000 1.030 61 S CA 1.768 60.001 58.200 0.055 0.000 0.999 61 S CB -0.189 63.042 63.200 0.053 0.000 0.844 61 S HN 0.489 nan 8.310 nan 0.000 0.459 62 S N 1.347 117.104 115.700 0.096 0.000 2.382 62 S HA 0.053 4.526 4.470 0.005 0.000 0.228 62 S C 1.770 176.460 174.600 0.151 0.000 1.027 62 S CA 1.223 59.523 58.200 0.167 0.000 0.991 62 S CB -0.413 62.887 63.200 0.166 0.000 0.823 62 S HN 0.455 nan 8.310 nan 0.000 0.469 63 L N 1.153 122.430 121.223 0.089 0.000 2.056 63 L HA -0.079 4.264 4.340 0.005 0.000 0.207 63 L C 2.483 179.381 176.870 0.048 0.000 1.078 63 L CA 1.167 56.040 54.840 0.055 0.000 0.749 63 L CB -0.559 41.508 42.059 0.013 0.000 0.901 63 L HN 0.317 nan 8.230 nan 0.000 0.433 64 E N 0.373 120.603 120.200 0.050 0.000 2.153 64 E HA -0.206 4.147 4.350 0.005 0.000 0.194 64 E C 2.278 178.924 176.600 0.075 0.000 0.988 64 E CA 1.028 57.458 56.400 0.049 0.000 0.811 64 E CB -0.180 29.547 29.700 0.045 0.000 0.746 64 E HN 0.489 nan 8.360 nan 0.000 0.466 65 A N 0.783 123.665 122.820 0.102 0.000 2.024 65 A HA -0.141 4.182 4.320 0.005 0.000 0.220 65 A C 2.326 179.988 177.584 0.129 0.000 1.164 65 A CA 1.172 53.285 52.037 0.127 0.000 0.643 65 A CB -0.220 18.888 19.000 0.180 0.000 0.806 65 A HN 0.114 nan 8.150 nan 0.000 0.451 66 V N -1.406 118.581 119.914 0.121 0.000 2.490 66 V HA -0.091 4.032 4.120 0.005 0.000 0.238 66 V C 2.480 178.663 176.094 0.147 0.000 1.056 66 V CA 1.346 63.724 62.300 0.130 0.000 1.075 66 V CB -0.552 31.338 31.823 0.112 0.000 0.746 66 V HN 0.295 nan 8.190 nan 0.000 0.479 67 V N 0.664 120.630 119.914 0.087 0.000 2.261 67 V HA -0.254 3.869 4.120 0.005 0.000 0.246 67 V C 2.294 178.493 176.094 0.174 0.000 1.047 67 V CA 2.379 64.733 62.300 0.090 0.000 1.015 67 V CB -0.732 31.031 31.823 -0.101 0.000 0.642 67 V HN 0.534 nan 8.190 nan 0.000 0.446 68 D N -0.106 120.356 120.400 0.103 0.000 2.117 68 D HA -0.127 4.516 4.640 0.005 0.000 0.197 68 D C 2.309 178.665 176.300 0.094 0.000 0.987 68 D CA 1.824 55.879 54.000 0.092 0.000 0.829 68 D CB -0.553 40.284 40.800 0.062 0.000 0.961 68 D HN 0.389 nan 8.370 nan 0.000 0.460 69 T N 1.030 115.641 114.554 0.096 0.000 2.720 69 T HA -0.082 4.271 4.350 0.005 0.000 0.268 69 T C 2.165 176.915 174.700 0.083 0.000 1.037 69 T CA 0.648 62.797 62.100 0.082 0.000 1.144 69 T CB -0.262 68.659 68.868 0.089 0.000 0.864 69 T HN 0.128 nan 8.240 nan 0.000 0.444 70 L N 0.654 121.950 121.223 0.121 0.000 2.156 70 L HA -0.065 4.278 4.340 0.005 0.000 0.208 70 L C 2.420 179.320 176.870 0.049 0.000 1.095 70 L CA 0.915 55.808 54.840 0.087 0.000 0.770 70 L CB -0.483 41.653 42.059 0.129 0.000 0.914 70 L HN 0.148 nan 8.230 nan 0.000 0.439 71 D N -0.241 120.221 120.400 0.103 0.000 2.117 71 D HA -0.098 4.545 4.640 0.005 0.000 0.198 71 D C 1.271 177.591 176.300 0.033 0.000 0.982 71 D CA 0.801 54.842 54.000 0.068 0.000 0.828 71 D CB -0.058 40.809 40.800 0.112 0.000 0.967 71 D HN 0.387 nan 8.370 nan 0.000 0.464 75 Q N 0.323 120.114 119.800 -0.015 0.000 2.079 75 Q HA 0.003 4.346 4.340 0.005 0.000 0.200 75 Q C 1.689 177.679 176.000 -0.016 0.000 0.974 75 Q CA 2.186 57.982 55.803 -0.013 0.000 0.840 75 Q CB -0.359 28.376 28.738 -0.004 0.000 0.898 75 Q HN 0.458 nan 8.270 nan 0.000 0.430 76 G N 1.140 109.932 108.800 -0.014 0.000 2.459 76 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 76 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 76 G C 1.376 176.260 174.900 -0.027 0.000 1.183 76 G CA 0.890 45.979 45.100 -0.019 0.000 0.776 76 G HN 0.327 nan 8.290 nan 0.000 0.552 77 L N 0.016 121.223 121.223 -0.026 0.000 2.131 77 L HA -0.056 4.287 4.340 0.005 0.000 0.210 77 L C 2.872 179.721 176.870 -0.035 0.000 1.092 77 L CA 1.138 55.959 54.840 -0.032 0.000 0.759 77 L CB -0.374 41.667 42.059 -0.029 0.000 0.903 77 L HN 0.309 nan 8.230 nan 0.000 0.435 78 E N -0.058 120.125 120.200 -0.030 0.000 2.072 78 E HA -0.203 4.150 4.350 0.005 0.000 0.191 78 E C 1.741 178.322 176.600 -0.031 0.000 0.985 78 E CA 1.143 57.526 56.400 -0.028 0.000 0.801 78 E CB 0.023 29.709 29.700 -0.023 0.000 0.750 78 E HN 0.438 nan 8.360 nan 0.000 0.452 79 D N 0.303 120.684 120.400 -0.031 0.000 2.092 79 D HA -0.150 4.494 4.640 0.005 0.000 0.193 79 D C 2.065 178.337 176.300 -0.047 0.000 0.994 79 D CA 0.882 54.862 54.000 -0.033 0.000 0.828 79 D CB -0.361 40.421 40.800 -0.029 0.000 0.963 79 D HN -0.004 nan 8.370 nan 0.000 0.450 80 V N 0.775 120.656 119.914 -0.056 0.000 2.332 80 V HA -0.235 3.888 4.120 0.005 0.000 0.248 80 V C 2.485 178.523 176.094 -0.095 0.000 1.055 80 V CA 1.768 64.018 62.300 -0.083 0.000 1.038 80 V CB -0.512 31.260 31.823 -0.084 0.000 0.651 80 V HN 0.145 nan 8.190 nan 0.000 0.450 81 S N 0.422 116.080 115.700 -0.070 0.000 2.368 81 S HA -0.133 4.341 4.470 0.005 0.000 0.225 81 S C 2.049 176.616 174.600 -0.055 0.000 1.030 81 S CA 1.384 59.547 58.200 -0.062 0.000 0.999 81 S CB -0.636 62.539 63.200 -0.042 0.000 0.844 81 S HN 0.706 nan 8.310 nan 0.000 0.459 82 G N 1.552 110.324 108.800 -0.046 0.000 2.402 82 G HA2 -0.083 3.880 3.960 0.005 0.000 0.216 82 G HA3 -0.083 3.880 3.960 0.005 0.000 0.216 82 G C 1.328 176.203 174.900 -0.041 0.000 1.162 82 G CA 0.436 45.515 45.100 -0.035 0.000 0.777 82 G HN 0.430 nan 8.290 nan 0.000 0.539 83 L N -0.044 121.144 121.223 -0.058 0.000 2.083 83 L HA 0.002 4.345 4.340 0.005 0.000 0.209 83 L C 2.882 179.699 176.870 -0.088 0.000 1.083 83 L CA 0.476 55.277 54.840 -0.064 0.000 0.752 83 L CB -0.370 41.642 42.059 -0.078 0.000 0.899 83 L HN 0.179 nan 8.230 nan 0.000 0.433 84 L N -0.369 120.769 121.223 -0.142 0.000 2.027 84 L HA -0.220 4.123 4.340 0.005 0.000 0.206 84 L C 2.647 179.496 176.870 -0.036 0.000 1.074 84 L CA 1.370 56.092 54.840 -0.197 0.000 0.745 84 L CB -0.468 41.430 42.059 -0.269 0.000 0.898 84 L HN 0.335 nan 8.230 nan 0.000 0.433 85 E N 0.680 120.867 120.200 -0.021 0.000 2.085 85 E HA -0.283 4.070 4.350 0.005 0.000 0.194 85 E C 2.330 178.947 176.600 0.028 0.000 0.994 85 E CA 1.293 57.701 56.400 0.015 0.000 0.801 85 E CB -0.066 29.635 29.700 0.002 0.000 0.743 85 E HN 0.459 nan 8.360 nan 0.000 0.453 86 L N 0.214 121.445 121.223 0.014 0.000 2.017 86 L HA -0.138 4.205 4.340 0.005 0.000 0.208 86 L C 2.485 179.384 176.870 0.047 0.000 1.073 86 L CA 1.652 56.505 54.840 0.022 0.000 0.745 86 L CB -0.420 41.644 42.059 0.008 0.000 0.894 86 L HN 0.232 nan 8.230 nan 0.000 0.432 87 A N -0.532 122.327 122.820 0.066 0.000 1.908 87 A HA -0.180 4.143 4.320 0.005 0.000 0.218 87 A C 2.186 179.871 177.584 0.168 0.000 1.181 87 A CA 2.107 54.224 52.037 0.135 0.000 0.627 87 A CB -1.044 18.081 19.000 0.207 0.000 0.818 87 A HN 0.367 nan 8.150 nan 0.000 0.445 88 V N -0.080 119.947 119.914 0.187 0.000 2.307 88 V HA -0.247 3.876 4.120 0.005 0.000 0.245 88 V C 2.395 178.533 176.094 0.073 0.000 1.045 88 V CA 2.202 64.589 62.300 0.146 0.000 1.024 88 V CB -0.862 31.056 31.823 0.158 0.000 0.651 88 V HN 0.623 nan 8.190 nan 0.000 0.449 89 E N 0.195 120.430 120.200 0.059 0.000 2.153 89 E HA -0.163 4.190 4.350 0.005 0.000 0.194 89 E C 2.086 178.705 176.600 0.031 0.000 0.988 89 E CA 1.317 57.739 56.400 0.036 0.000 0.811 89 E CB -0.219 29.498 29.700 0.028 0.000 0.746 89 E HN 0.595 nan 8.360 nan 0.000 0.466 90 A N 0.869 123.712 122.820 0.037 0.000 2.238 90 A HA -0.037 4.286 4.320 0.005 0.000 0.210 90 A C 0.578 178.179 177.584 0.028 0.000 1.179 90 A CA 0.479 52.534 52.037 0.030 0.000 0.827 90 A CB 0.281 19.299 19.000 0.031 0.000 0.856 90 A HN 0.216 nan 8.150 nan 0.000 0.488 91 D N -0.076 120.345 120.400 0.034 0.000 2.772 91 D HA -0.157 4.486 4.640 0.005 0.000 0.233 91 D C -0.592 175.722 176.300 0.023 0.000 1.143 91 D CA 1.050 55.060 54.000 0.018 0.000 0.700 91 D CB -1.382 39.420 40.800 0.003 0.000 1.076 91 D HN 0.498 nan 8.370 nan 0.000 0.430 92 D N 0.747 121.177 120.400 0.050 0.000 2.456 92 D HA 0.059 4.702 4.640 0.005 0.000 0.219 92 D C 1.325 177.674 176.300 0.083 0.000 1.126 92 D CA -0.282 53.750 54.000 0.054 0.000 0.890 92 D CB 0.654 41.488 40.800 0.056 0.000 1.025 92 D HN 0.263 nan 8.370 nan 0.000 0.511 93 E N 2.788 123.016 120.200 0.045 0.000 2.085 93 E HA -0.201 4.152 4.350 0.005 0.000 0.194 93 E C 1.196 177.856 176.600 0.099 0.000 0.994 93 E CA 1.067 57.493 56.400 0.043 0.000 0.801 93 E CB 0.249 29.945 29.700 -0.007 0.000 0.743 93 E HN 0.680 nan 8.360 nan 0.000 0.453 94 E N 0.477 120.719 120.200 0.071 0.000 2.077 94 E HA -0.111 4.242 4.350 0.005 0.000 0.193 94 E C 2.120 178.769 176.600 0.081 0.000 0.989 94 E CA 1.337 57.777 56.400 0.066 0.000 0.800 94 E CB -0.147 29.577 29.700 0.040 0.000 0.746 94 E HN 0.140 nan 8.360 nan 0.000 0.452 95 T N 0.814 115.418 114.554 0.084 0.000 2.821 95 T HA -0.130 4.223 4.350 0.005 0.000 0.267 95 T C 1.428 176.177 174.700 0.081 0.000 1.046 95 T CA 0.765 62.903 62.100 0.064 0.000 1.139 95 T CB -0.312 68.587 68.868 0.051 0.000 0.871 95 T HN 0.151 nan 8.240 nan 0.000 0.454 96 F N 2.680 122.629 119.950 -0.002 0.000 2.102 96 F HA -0.170 4.360 4.527 0.005 0.000 0.298 96 F C 2.178 177.976 175.800 -0.002 0.000 1.105 96 F CA 1.187 59.186 58.000 -0.002 0.000 1.239 96 F CB -0.180 38.818 39.000 -0.002 0.000 0.991 96 F HN 0.082 nan 8.300 nan 0.000 0.474 97 N N 0.691 119.561 118.700 0.283 0.000 2.120 97 N HA -0.184 4.559 4.740 0.005 0.000 0.188 97 N C 1.654 177.202 175.510 0.064 0.000 1.024 97 N CA 1.767 54.921 53.050 0.174 0.000 0.852 97 N CB -0.589 37.970 38.487 0.120 0.000 1.003 97 N HN 0.506 nan 8.380 nan 0.000 0.424 98 E N 0.864 121.085 120.200 0.035 0.000 2.077 98 E HA -0.082 4.271 4.350 0.005 0.000 0.193 98 E C 1.983 178.561 176.600 -0.036 0.000 0.989 98 E CA 1.117 57.517 56.400 0.001 0.000 0.800 98 E CB -0.124 29.576 29.700 0.000 0.000 0.746 98 E HN 0.357 nan 8.360 nan 0.000 0.452 99 A N 1.128 123.898 122.820 -0.082 0.000 1.902 99 A HA -0.140 4.183 4.320 0.005 0.000 0.217 99 A C 2.514 180.013 177.584 -0.141 0.000 1.181 99 A CA 1.203 53.155 52.037 -0.142 0.000 0.623 99 A CB -0.633 18.214 19.000 -0.255 0.000 0.818 99 A HN 0.124 nan 8.150 nan 0.000 0.443 100 V N -0.244 119.586 119.914 -0.140 0.000 2.515 100 V HA -0.183 3.940 4.120 0.005 0.000 0.250 100 V C 2.963 179.040 176.094 -0.029 0.000 1.058 100 V CA 1.639 63.893 62.300 -0.077 0.000 1.064 100 V CB -1.066 30.761 31.823 0.006 0.000 0.675 100 V HN 0.610 nan 8.190 nan 0.000 0.461 101 A N -0.228 122.582 122.820 -0.017 0.000 1.930 101 A HA -0.207 4.116 4.320 0.005 0.000 0.217 101 A C 2.186 179.758 177.584 -0.019 0.000 1.175 101 A CA 1.666 53.698 52.037 -0.008 0.000 0.627 101 A CB -0.359 18.640 19.000 -0.002 0.000 0.815 101 A HN 0.607 nan 8.150 nan 0.000 0.443 102 E N -0.762 119.419 120.200 -0.031 0.000 2.106 102 E HA -0.159 4.194 4.350 0.005 0.000 0.192 102 E C 1.901 178.482 176.600 -0.032 0.000 0.984 102 E CA 1.041 57.422 56.400 -0.032 0.000 0.806 102 E CB -0.235 29.441 29.700 -0.039 0.000 0.750 102 E HN 0.472 nan 8.360 nan 0.000 0.458 103 L N 1.790 122.988 121.223 -0.042 0.000 2.083 103 L HA -0.182 4.161 4.340 0.005 0.000 0.209 103 L C 1.491 178.349 176.870 -0.020 0.000 1.083 103 L CA 1.855 56.672 54.840 -0.037 0.000 0.752 103 L CB -0.339 41.689 42.059 -0.051 0.000 0.899 103 L HN -0.038 nan 8.230 nan 0.000 0.433 104 D N -0.265 120.127 120.400 -0.014 0.000 2.117 104 D HA -0.148 4.495 4.640 0.005 0.000 0.197 104 D C 2.212 178.509 176.300 -0.006 0.000 0.987 104 D CA 1.545 55.542 54.000 -0.005 0.000 0.829 104 D CB -0.199 40.600 40.800 -0.001 0.000 0.961 104 D HN 0.471 nan 8.370 nan 0.000 0.460 105 A N 0.478 123.291 122.820 -0.011 0.000 1.933 105 A HA -0.112 4.211 4.320 0.005 0.000 0.218 105 A C 2.389 179.968 177.584 -0.009 0.000 1.175 105 A CA 0.875 52.904 52.037 -0.013 0.000 0.628 105 A CB -0.722 18.268 19.000 -0.018 0.000 0.814 105 A HN 0.211 nan 8.150 nan 0.000 0.444 106 L N -0.917 120.301 121.223 -0.009 0.000 2.046 106 L HA -0.200 4.143 4.340 0.005 0.000 0.208 106 L C 2.665 179.538 176.870 0.004 0.000 1.077 106 L CA 1.866 56.704 54.840 -0.004 0.000 0.747 106 L CB -0.476 41.576 42.059 -0.011 0.000 0.896 106 L HN 0.626 nan 8.230 nan 0.000 0.432 107 E N 0.463 120.665 120.200 0.004 0.000 2.110 107 E HA -0.238 4.115 4.350 0.005 0.000 0.193 107 E C 1.948 178.564 176.600 0.028 0.000 0.988 107 E CA 1.217 57.625 56.400 0.013 0.000 0.804 107 E CB 0.092 29.798 29.700 0.010 0.000 0.745 107 E HN 0.476 nan 8.360 nan 0.000 0.458 108 E N 0.542 120.755 120.200 0.022 0.000 2.077 108 E HA -0.205 4.148 4.350 0.005 0.000 0.193 108 E C 2.147 178.770 176.600 0.038 0.000 0.989 108 E CA 1.156 57.573 56.400 0.028 0.000 0.800 108 E CB -0.013 29.688 29.700 0.002 0.000 0.746 108 E HN 0.213 nan 8.360 nan 0.000 0.452 109 K N 0.519 120.934 120.400 0.024 0.000 2.009 109 K HA -0.186 4.137 4.320 0.005 0.000 0.210 109 K C 2.271 178.911 176.600 0.068 0.000 1.049 109 K CA 1.042 57.349 56.287 0.033 0.000 0.929 109 K CB -0.272 32.242 32.500 0.023 0.000 0.714 109 K HN 0.027 nan 8.250 nan 0.000 0.440 110 L N 1.133 122.390 121.223 0.055 0.000 2.017 110 L HA -0.159 4.184 4.340 0.005 0.000 0.208 110 L C 2.219 179.137 176.870 0.080 0.000 1.073 110 L CA 1.976 56.850 54.840 0.057 0.000 0.745 110 L CB -0.736 41.340 42.059 0.029 0.000 0.894 110 L HN 0.154 nan 8.230 nan 0.000 0.432 111 A N -1.026 121.850 122.820 0.095 0.000 1.940 111 A HA -0.308 4.015 4.320 0.005 0.000 0.219 111 A C 2.335 180.112 177.584 0.320 0.000 1.176 111 A CA 1.956 54.079 52.037 0.144 0.000 0.631 111 A CB -0.769 18.327 19.000 0.159 0.000 0.814 111 A HN 0.710 nan 8.150 nan 0.000 0.446 112 Q N -1.007 118.988 119.800 0.324 0.000 2.079 112 Q HA -0.139 4.204 4.340 0.005 0.000 0.200 112 Q C 1.928 178.252 176.000 0.540 0.000 0.974 112 Q CA 1.567 57.664 55.803 0.489 0.000 0.840 112 Q CB -0.228 28.626 28.738 0.193 0.000 0.898 112 Q HN 0.490 nan 8.270 nan 0.000 0.430 113 L N 1.385 122.788 121.223 0.300 0.000 2.201 113 L HA -0.095 4.248 4.340 0.005 0.000 0.212 113 L C 1.625 178.584 176.870 0.149 0.000 1.105 113 L CA 1.693 56.675 54.840 0.236 0.000 0.775 113 L CB -0.233 41.919 42.059 0.155 0.000 0.913 113 L HN 0.240 nan 8.230 nan 0.000 0.440 114 E N -1.309 118.930 120.200 0.066 0.000 2.265 114 E HA -0.211 4.142 4.350 0.005 0.000 0.196 114 E C 1.785 178.196 176.600 -0.314 0.000 0.996 114 E CA 0.881 57.191 56.400 -0.149 0.000 0.832 114 E CB -0.189 29.362 29.700 -0.248 0.000 0.756 114 E HN 0.488 nan 8.360 nan 0.000 0.491 115 F N 0.696 120.582 119.950 -0.108 0.000 2.604 115 F HA -0.037 4.493 4.527 0.004 0.000 0.298 115 F C 2.107 177.472 175.800 -0.725 0.000 1.131 115 F CA 0.421 58.173 58.000 -0.414 0.000 1.457 115 F CB 0.125 38.870 39.000 -0.426 0.000 1.095 115 F HN -0.130 nan 8.300 nan 0.000 0.574 116 R N 0.498 120.873 120.500 -0.208 0.000 2.159 116 R HA -0.106 4.238 4.340 0.005 0.000 0.237 116 R C 1.423 177.644 176.300 -0.131 0.000 1.131 116 R CA 0.484 56.491 56.100 -0.155 0.000 0.982 116 R CB -0.667 29.634 30.300 0.002 0.000 0.868 116 R HN 0.309 nan 8.270 nan 0.000 0.453 120 S N -0.682 115.172 115.700 0.256 0.000 2.517 120 S HA 0.303 4.776 4.470 0.005 0.000 0.214 120 S C 1.108 175.807 174.600 0.166 0.000 0.991 120 S CA 0.233 58.541 58.200 0.180 0.000 0.906 120 S CB 0.265 63.537 63.200 0.121 0.000 0.789 120 S HN 0.645 nan 8.310 nan 0.000 0.513 121 G N 1.636 110.556 108.800 0.200 0.000 2.380 121 G HA2 0.297 4.260 3.960 0.005 0.000 0.242 121 G HA3 0.297 4.260 3.960 0.005 0.000 0.242 121 G C 0.397 175.373 174.900 0.127 0.000 1.298 121 G CA -0.392 44.816 45.100 0.179 0.000 0.878 121 G HN 0.325 nan 8.290 nan 0.000 0.542 122 E N 1.245 121.470 120.200 0.041 0.000 2.130 122 E HA -0.183 4.170 4.350 0.005 0.000 0.196 122 E C 0.782 177.185 176.600 -0.328 0.000 0.998 122 E CA 1.579 57.874 56.400 -0.174 0.000 0.806 122 E CB -0.192 29.328 29.700 -0.299 0.000 0.738 122 E HN 0.699 nan 8.360 nan 0.000 0.459 123 Y N 0.370 120.725 120.300 0.093 0.000 2.636 123 Y HA 0.184 4.737 4.550 0.004 0.000 0.260 123 Y C 0.767 176.716 175.900 0.083 0.000 1.177 123 Y CA -0.526 57.582 58.100 0.013 0.000 1.209 123 Y CB 0.410 38.819 38.460 -0.085 0.000 1.166 123 Y HN -0.076 nan 8.280 nan 0.000 0.531 124 D N -0.282 120.252 120.400 0.224 0.000 2.221 124 D HA -0.167 4.476 4.640 0.005 0.000 0.204 124 D C 2.096 178.254 176.300 -0.237 0.000 0.982 124 D CA 1.774 55.844 54.000 0.116 0.000 0.857 124 D CB -0.065 40.823 40.800 0.146 0.000 0.934 124 D HN 0.377 nan 8.370 nan 0.000 0.475 125 S N -0.444 114.935 115.700 -0.536 0.000 2.522 125 S HA 0.213 4.686 4.470 0.005 0.000 0.227 125 S C 1.094 175.385 174.600 -0.514 0.000 0.986 125 S CA 0.061 57.562 58.200 -1.164 0.000 0.929 125 S CB 0.066 62.643 63.200 -1.039 0.000 0.769 125 S HN 0.209 nan 8.310 nan 0.000 0.529 126 A N 1.815 124.493 122.820 -0.236 0.000 2.346 126 A HA 0.439 4.762 4.320 0.005 0.000 0.252 126 A C 0.200 177.652 177.584 -0.220 0.000 1.089 126 A CA -0.472 51.457 52.037 -0.181 0.000 0.797 126 A CB 0.008 18.932 19.000 -0.126 0.000 1.047 126 A HN 0.344 nan 8.150 nan 0.000 0.494 127 D N -1.156 119.089 120.400 -0.259 0.000 2.393 127 D HA 0.465 5.108 4.640 0.005 0.000 0.246 127 D C 0.314 176.383 176.300 -0.385 0.000 1.275 127 D CA 0.653 54.455 54.000 -0.330 0.000 0.979 127 D CB 0.799 41.396 40.800 -0.337 0.000 1.101 127 D HN 0.885 nan 8.370 nan 0.000 0.505 128 C N -1.580 117.428 119.300 -0.486 0.000 3.336 128 C HA 0.719 5.182 4.460 0.005 0.000 0.339 128 C C -1.510 172.992 174.990 -0.813 0.000 1.468 128 C CA -0.980 57.712 59.018 -0.542 0.000 1.287 128 C CB 0.104 27.735 27.740 -0.183 0.000 1.682 128 C HN 0.520 nan 8.230 nan 0.000 0.451 129 Y N 0.298 120.224 120.300 -0.623 0.000 2.485 129 Y HA 0.767 5.320 4.550 0.004 0.000 0.345 129 Y C -0.297 175.230 175.900 -0.621 0.000 0.998 129 Y CA -0.922 56.742 58.100 -0.727 0.000 1.059 129 Y CB 1.802 39.487 38.460 -1.292 0.000 1.234 129 Y HN 0.785 nan 8.280 nan 0.000 0.461 130 L N 3.339 124.466 121.223 -0.161 0.000 2.372 130 L HA 0.603 4.946 4.340 0.005 0.000 0.274 130 L C -1.583 175.317 176.870 0.049 0.000 0.988 130 L CA -0.573 54.207 54.840 -0.100 0.000 0.833 130 L CB 1.143 43.099 42.059 -0.172 0.000 1.236 130 L HN 0.502 nan 8.230 nan 0.000 0.410 131 D N 5.829 126.336 120.400 0.178 0.000 2.233 131 D HA 0.534 5.177 4.640 0.005 0.000 0.240 131 D C -0.477 175.916 176.300 0.155 0.000 1.074 131 D CA 0.357 54.490 54.000 0.222 0.000 0.838 131 D CB 1.810 42.820 40.800 0.350 0.000 1.124 131 D HN 0.473 nan 8.370 nan 0.000 0.475 132 I N 1.971 122.600 120.570 0.098 0.000 2.433 132 I HA 0.279 4.452 4.170 0.005 0.000 0.292 132 I C -0.376 175.785 176.117 0.074 0.000 1.001 132 I CA -0.852 60.488 61.300 0.066 0.000 1.119 132 I CB 1.882 39.883 38.000 0.001 0.000 1.289 132 I HN 0.069 nan 8.210 nan 0.000 0.438 133 Q N 5.103 124.957 119.800 0.091 0.000 2.321 133 Q HA 0.656 4.999 4.340 0.005 0.000 0.270 133 Q C -1.009 175.035 176.000 0.073 0.000 1.032 133 Q CA -0.500 55.352 55.803 0.083 0.000 0.784 133 Q CB 2.064 30.869 28.738 0.112 0.000 1.264 133 Q HN 0.753 nan 8.270 nan 0.000 0.448 134 A N 2.805 125.659 122.820 0.057 0.000 2.425 134 A HA 0.627 4.950 4.320 0.005 0.000 0.249 134 A C 0.589 178.239 177.584 0.109 0.000 1.084 134 A CA 0.380 52.464 52.037 0.078 0.000 0.781 134 A CB 0.101 19.137 19.000 0.059 0.000 1.019 134 A HN 0.877 nan 8.150 nan 0.000 0.490 135 G N 0.061 108.964 108.800 0.171 0.000 2.516 135 G HA2 0.396 4.359 3.960 0.005 0.000 0.276 135 G HA3 0.396 4.359 3.960 0.005 0.000 0.276 135 G C 0.313 175.295 174.900 0.138 0.000 1.390 135 G CA -0.146 45.062 45.100 0.179 0.000 1.050 135 G HN 0.730 nan 8.290 nan 0.000 0.519 136 S N -0.169 115.610 115.700 0.132 0.000 3.697 136 S HA 0.361 4.834 4.470 0.005 0.000 0.207 136 S C 0.974 175.642 174.600 0.113 0.000 1.459 136 S CA 0.124 58.380 58.200 0.095 0.000 1.122 136 S CB 0.212 63.451 63.200 0.066 0.000 1.311 136 S HN 0.871 nan 8.310 nan 0.000 0.487 137 G N 0.407 109.275 108.800 0.114 0.000 3.969 137 G HA2 0.526 4.489 3.960 0.005 0.000 0.291 137 G HA3 0.526 4.489 3.960 0.005 0.000 0.291 137 G C 0.757 175.684 174.900 0.045 0.000 1.016 137 G CA 0.032 45.193 45.100 0.101 0.000 0.819 137 G HN 0.798 nan 8.290 nan 0.000 0.493 138 G N 0.784 109.598 108.800 0.023 0.000 2.582 138 G HA2 -0.366 3.597 3.960 0.005 0.000 0.288 138 G HA3 -0.366 3.597 3.960 0.005 0.000 0.288 138 G C 1.272 176.124 174.900 -0.080 0.000 1.247 138 G CA 0.822 45.905 45.100 -0.027 0.000 0.972 138 G HN 0.509 nan 8.290 nan 0.000 0.557 139 T N 0.599 115.048 114.554 -0.176 0.000 2.699 139 T HA -0.124 4.229 4.350 0.005 0.000 0.268 139 T C 2.107 176.594 174.700 -0.355 0.000 1.036 139 T CA 2.411 64.291 62.100 -0.367 0.000 1.147 139 T CB -0.318 68.172 68.868 -0.629 0.000 0.862 139 T HN 0.712 nan 8.240 nan 0.000 0.446 140 E N 1.624 121.715 120.200 -0.182 0.000 2.058 140 E HA -0.082 4.271 4.350 0.005 0.000 0.194 140 E C 2.223 178.882 176.600 0.098 0.000 0.997 140 E CA 1.522 57.947 56.400 0.042 0.000 0.801 140 E CB -0.622 29.072 29.700 -0.011 0.000 0.746 140 E HN 0.445 nan 8.360 nan 0.000 0.450 141 A N 0.086 122.954 122.820 0.080 0.000 1.969 141 A HA -0.201 4.122 4.320 0.005 0.000 0.218 141 A C 2.146 179.829 177.584 0.166 0.000 1.169 141 A CA 1.660 53.801 52.037 0.174 0.000 0.635 141 A CB -0.529 18.564 19.000 0.155 0.000 0.810 141 A HN 0.378 nan 8.150 nan 0.000 0.445 142 Q N -0.947 118.890 119.800 0.062 0.000 2.172 142 Q HA -0.163 4.180 4.340 0.005 0.000 0.200 142 Q C 1.717 177.756 176.000 0.065 0.000 0.964 142 Q CA 1.357 57.180 55.803 0.033 0.000 0.855 142 Q CB -0.141 28.578 28.738 -0.032 0.000 0.918 142 Q HN 0.695 nan 8.270 nan 0.000 0.444 143 D N -0.067 120.394 120.400 0.101 0.000 2.117 143 D HA -0.185 4.458 4.640 0.005 0.000 0.198 143 D C 1.304 177.755 176.300 0.252 0.000 0.982 143 D CA 0.866 54.983 54.000 0.195 0.000 0.828 143 D CB -0.175 40.854 40.800 0.381 0.000 0.967 143 D HN 0.414 nan 8.370 nan 0.000 0.464 144 W N 1.118 122.434 121.300 0.026 0.000 2.335 144 W HA -0.256 4.406 4.660 0.003 0.000 0.311 144 W C 1.998 178.500 176.519 -0.028 0.000 1.213 144 W CA 1.352 58.685 57.345 -0.021 0.000 1.274 144 W CB -0.116 29.324 29.460 -0.034 0.000 1.148 144 W HN 0.057 nan 8.180 nan 0.000 0.498 145 A N 0.824 123.600 122.820 -0.074 0.000 1.940 145 A HA -0.179 4.144 4.320 0.005 0.000 0.219 145 A C 1.556 179.047 177.584 -0.156 0.000 1.176 145 A CA 1.675 53.576 52.037 -0.227 0.000 0.631 145 A CB -1.281 17.674 19.000 -0.076 0.000 0.814 145 A HN 0.356 nan 8.150 nan 0.000 0.446 149 E N 1.953 122.113 120.200 -0.067 0.000 2.038 149 E HA -0.207 4.146 4.350 0.005 0.000 0.195 149 E C 1.384 178.020 176.600 0.059 0.000 1.000 149 E CA 1.074 57.502 56.400 0.047 0.000 0.803 149 E CB 0.214 29.927 29.700 0.022 0.000 0.750 149 E HN 0.235 nan 8.360 nan 0.000 0.448 153 L N 0.417 121.804 121.223 0.274 0.000 2.046 153 L HA -0.187 4.156 4.340 0.005 0.000 0.208 153 L C 2.189 179.147 176.870 0.147 0.000 1.077 153 L CA 1.778 56.729 54.840 0.186 0.000 0.747 153 L CB -0.341 41.786 42.059 0.115 0.000 0.896 153 L HN 0.183 nan 8.230 nan 0.000 0.432 154 R N -1.246 119.334 120.500 0.133 0.000 2.075 154 R HA -0.207 4.136 4.340 0.005 0.000 0.232 154 R C 2.082 178.443 176.300 0.101 0.000 1.126 154 R CA 1.760 57.913 56.100 0.088 0.000 0.963 154 R CB -0.469 29.876 30.300 0.075 0.000 0.858 154 R HN 0.408 nan 8.270 nan 0.000 0.435 155 W N 1.567 122.877 121.300 0.017 0.000 2.355 155 W HA -0.157 4.507 4.660 0.007 0.000 0.309 155 W C 2.185 178.697 176.519 -0.011 0.000 1.206 155 W CA 1.682 59.032 57.345 0.009 0.000 1.284 155 W CB -0.417 29.083 29.460 0.066 0.000 1.145 155 W HN 0.075 nan 8.180 nan 0.000 0.502 156 A N 0.347 123.175 122.820 0.014 0.000 1.892 156 A HA -0.326 3.997 4.320 0.005 0.000 0.218 156 A C 2.007 179.383 177.584 -0.346 0.000 1.188 156 A CA 2.249 54.158 52.037 -0.214 0.000 0.631 156 A CB -1.313 17.802 19.000 0.191 0.000 0.822 156 A HN 0.566 nan 8.150 nan 0.000 0.447 157 E N 0.248 120.343 120.200 -0.174 0.000 2.077 157 E HA -0.193 4.160 4.350 0.005 0.000 0.193 157 E C 2.138 178.567 176.600 -0.284 0.000 0.989 157 E CA 1.657 57.955 56.400 -0.171 0.000 0.800 157 E CB -0.172 29.480 29.700 -0.080 0.000 0.746 157 E HN 0.743 nan 8.360 nan 0.000 0.452 158 S N -0.054 115.448 115.700 -0.329 0.000 2.442 158 S HA -0.084 4.389 4.470 0.005 0.000 0.236 158 S C 1.722 176.000 174.600 -0.536 0.000 1.007 158 S CA 0.538 58.527 58.200 -0.352 0.000 0.965 158 S CB -0.106 62.926 63.200 -0.280 0.000 0.773 158 S HN 0.162 nan 8.310 nan 0.000 0.504 159 R N 0.837 120.818 120.500 -0.865 0.000 2.317 159 R HA 0.293 4.636 4.340 0.005 0.000 0.208 159 R C 1.592 177.287 176.300 -1.008 0.000 0.914 159 R CA 0.490 55.894 56.100 -1.160 0.000 1.060 159 R CB -0.825 28.283 30.300 -1.986 0.000 1.015 159 R HN 0.657 nan 8.270 nan 0.000 0.498 160 G N 1.054 109.489 108.800 -0.608 0.000 2.143 160 G HA2 -0.277 3.686 3.960 0.005 0.000 0.248 160 G HA3 -0.277 3.686 3.960 0.005 0.000 0.248 160 G C 0.075 174.897 174.900 -0.130 0.000 0.991 160 G CA -0.152 44.757 45.100 -0.319 0.000 0.689 160 G HN 0.331 nan 8.290 nan 0.000 0.522 161 F N 0.583 120.405 119.950 -0.214 0.000 2.385 161 F HA 0.499 5.029 4.527 0.005 0.000 0.336 161 F C 1.101 176.832 175.800 -0.114 0.000 1.100 161 F CA -0.983 56.922 58.000 -0.159 0.000 1.116 161 F CB 1.093 39.978 39.000 -0.192 0.000 1.166 161 F HN -0.154 nan 8.300 nan 0.000 0.511 162 K N 1.051 121.521 120.400 0.116 0.000 2.098 162 K HA 0.461 4.784 4.320 0.005 0.000 0.261 162 K C -0.271 176.346 176.600 0.028 0.000 0.987 162 K CA -0.611 55.702 56.287 0.042 0.000 0.916 162 K CB 1.645 34.154 32.500 0.015 0.000 1.039 162 K HN 0.676 nan 8.250 nan 0.000 0.455 163 T N -1.264 113.303 114.554 0.021 0.000 2.900 163 T HA 0.456 4.809 4.350 0.005 0.000 0.295 163 T C -0.854 173.853 174.700 0.012 0.000 1.044 163 T CA -1.031 61.081 62.100 0.020 0.000 0.995 163 T CB 1.937 70.834 68.868 0.050 0.000 1.072 163 T HN 0.291 nan 8.240 nan 0.000 0.473 164 E N 1.803 122.009 120.200 0.010 0.000 2.290 164 E HA 0.340 4.693 4.350 0.005 0.000 0.274 164 E C -0.820 175.801 176.600 0.034 0.000 0.889 164 E CA -0.741 55.670 56.400 0.018 0.000 0.760 164 E CB 1.969 31.676 29.700 0.011 0.000 1.206 164 E HN 0.630 nan 8.360 nan 0.000 0.419 165 I N 4.968 125.559 120.570 0.036 0.000 2.363 165 I HA 0.058 4.231 4.170 0.005 0.000 0.292 165 I C 1.572 177.719 176.117 0.050 0.000 1.075 165 I CA -0.098 61.229 61.300 0.045 0.000 1.333 165 I CB 0.027 38.050 38.000 0.039 0.000 1.415 165 I HN 0.517 nan 8.210 nan 0.000 0.502 166 I N 3.443 124.055 120.570 0.069 0.000 2.400 166 I HA 0.049 4.222 4.170 0.005 0.000 0.248 166 I C 1.043 177.202 176.117 0.070 0.000 1.109 166 I CA 1.162 62.506 61.300 0.074 0.000 1.425 166 I CB -0.184 37.880 38.000 0.106 0.000 1.094 166 I HN 0.552 nan 8.210 nan 0.000 0.425 167 E N 1.001 121.250 120.200 0.080 0.000 2.331 167 E HA 0.387 4.740 4.350 0.005 0.000 0.275 167 E C -1.368 175.279 176.600 0.079 0.000 0.895 167 E CA -0.269 56.187 56.400 0.094 0.000 0.753 167 E CB 2.935 32.698 29.700 0.106 0.000 1.216 167 E HN 0.181 nan 8.360 nan 0.000 0.434 168 E N 1.938 122.185 120.200 0.079 0.000 2.343 168 E HA 0.354 4.707 4.350 0.005 0.000 0.286 168 E C -1.781 174.855 176.600 0.060 0.000 0.915 168 E CA -0.334 56.102 56.400 0.060 0.000 0.784 168 E CB 1.397 31.125 29.700 0.047 0.000 1.251 168 E HN 0.281 nan 8.360 nan 0.000 0.407 169 S N 3.295 119.022 115.700 0.045 0.000 2.640 169 S HA 0.267 4.740 4.470 0.005 0.000 0.320 169 S C -0.697 173.917 174.600 0.023 0.000 1.097 169 S CA -0.735 57.487 58.200 0.036 0.000 1.092 169 S CB 1.267 64.480 63.200 0.022 0.000 0.988 169 S HN 0.440 nan 8.310 nan 0.000 0.470 170 E N 1.407 121.619 120.200 0.020 0.000 2.374 170 E HA 0.409 4.762 4.350 0.005 0.000 0.260 170 E C 0.765 177.365 176.600 -0.000 0.000 1.101 170 E CA -0.530 55.877 56.400 0.011 0.000 0.907 170 E CB 0.703 30.410 29.700 0.012 0.000 1.014 170 E HN 0.630 nan 8.360 nan 0.000 0.427 171 G N 0.967 109.761 108.800 -0.011 0.000 2.572 171 G HA2 0.001 3.964 3.960 0.005 0.000 0.261 171 G HA3 0.001 3.964 3.960 0.005 0.000 0.261 171 G C 0.290 175.168 174.900 -0.036 0.000 1.197 171 G CA -0.295 44.786 45.100 -0.030 0.000 0.870 171 G HN 0.464 nan 8.290 nan 0.000 0.548 172 E N -0.251 119.922 120.200 -0.045 0.000 2.077 172 E HA -0.108 4.245 4.350 0.005 0.000 0.193 172 E C 2.482 179.053 176.600 -0.049 0.000 0.989 172 E CA 1.186 57.562 56.400 -0.040 0.000 0.800 172 E CB -0.041 29.635 29.700 -0.040 0.000 0.746 172 E HN 0.244 nan 8.360 nan 0.000 0.452 173 V N -1.064 118.797 119.914 -0.088 0.000 2.788 173 V HA 0.403 4.526 4.120 0.005 0.000 0.241 173 V C 0.594 176.632 176.094 -0.093 0.000 1.083 173 V CA 0.798 63.039 62.300 -0.099 0.000 1.103 173 V CB 0.413 32.137 31.823 -0.165 0.000 0.800 173 V HN 0.261 nan 8.190 nan 0.000 0.476 174 A N -1.791 120.945 122.820 -0.140 0.000 2.586 174 A HA 0.713 5.036 4.320 0.005 0.000 0.290 174 A C 0.303 177.856 177.584 -0.052 0.000 1.086 174 A CA 0.103 52.099 52.037 -0.069 0.000 0.665 174 A CB 0.570 19.537 19.000 -0.055 0.000 1.279 174 A HN 1.361 nan 8.150 nan 0.000 0.423 175 G N -0.850 107.962 108.800 0.019 0.000 2.578 175 G HA2 0.134 4.097 3.960 0.005 0.000 0.275 175 G HA3 0.134 4.097 3.960 0.005 0.000 0.275 175 G C 0.108 175.014 174.900 0.010 0.000 1.271 175 G CA 0.877 45.994 45.100 0.028 0.000 0.941 175 G HN 2.395 nan 8.290 nan 0.000 0.564 176 I N -3.372 117.205 120.570 0.011 0.000 2.934 176 I HA 0.736 4.909 4.170 0.005 0.000 0.306 176 I C 0.690 176.812 176.117 0.008 0.000 1.110 176 I CA -1.234 60.071 61.300 0.009 0.000 1.019 176 I CB 2.121 40.130 38.000 0.014 0.000 1.227 176 I HN 0.549 nan 8.210 nan 0.000 0.434 177 K N 1.527 121.933 120.400 0.009 0.000 2.242 177 K HA 0.203 4.527 4.320 0.005 0.000 0.200 177 K C 0.286 176.899 176.600 0.021 0.000 1.050 177 K CA 0.894 57.188 56.287 0.013 0.000 0.981 177 K CB 0.277 32.781 32.500 0.006 0.000 0.795 177 K HN 0.870 nan 8.250 nan 0.000 0.477 178 S N -0.721 114.993 115.700 0.023 0.000 2.567 178 S HA 0.537 5.010 4.470 0.005 0.000 0.270 178 S C -1.350 173.275 174.600 0.040 0.000 1.152 178 S CA -0.948 57.272 58.200 0.034 0.000 0.835 178 S CB 2.192 65.412 63.200 0.034 0.000 1.115 178 S HN -0.100 nan 8.310 nan 0.000 0.459 179 V N 0.630 120.575 119.914 0.052 0.000 3.077 179 V HA 0.748 4.871 4.120 0.005 0.000 0.299 179 V C -1.539 174.602 176.094 0.078 0.000 1.276 179 V CA -0.043 62.292 62.300 0.059 0.000 0.993 179 V CB 2.270 34.122 31.823 0.048 0.000 1.076 179 V HN 1.214 nan 8.190 nan 0.000 0.434 180 T N 7.193 121.800 114.554 0.088 0.000 2.809 180 T HA 0.669 5.022 4.350 0.005 0.000 0.284 180 T C -0.661 174.100 174.700 0.101 0.000 0.992 180 T CA -0.106 62.062 62.100 0.114 0.000 0.957 180 T CB 0.882 69.828 68.868 0.131 0.000 0.942 180 T HN 0.520 nan 8.240 nan 0.000 0.439 181 I N 2.796 123.417 120.570 0.084 0.000 2.433 181 I HA 0.459 4.632 4.170 0.005 0.000 0.292 181 I C 0.073 176.207 176.117 0.029 0.000 1.001 181 I CA -0.987 60.348 61.300 0.059 0.000 1.119 181 I CB 2.061 40.087 38.000 0.043 0.000 1.289 181 I HN 0.304 nan 8.210 nan 0.000 0.438 182 K N 6.772 127.175 120.400 0.005 0.000 2.234 182 K HA 0.483 4.806 4.320 0.005 0.000 0.277 182 K C -1.044 175.450 176.600 -0.176 0.000 1.038 182 K CA -0.528 55.652 56.287 -0.178 0.000 0.888 182 K CB 0.834 33.245 32.500 -0.148 0.000 1.091 182 K HN 0.452 nan 8.250 nan 0.000 0.467 183 I N 3.471 123.889 120.570 -0.253 0.000 2.330 183 I HA 0.192 4.366 4.170 0.005 0.000 0.289 183 I C -0.468 175.481 176.117 -0.281 0.000 1.001 183 I CA -0.471 60.728 61.300 -0.168 0.000 1.193 183 I CB 1.160 39.108 38.000 -0.086 0.000 1.345 183 I HN 0.511 nan 8.210 nan 0.000 0.461 184 S N 4.259 119.833 115.700 -0.210 0.000 2.473 184 S HA 0.942 5.415 4.470 0.005 0.000 0.307 184 S C 0.286 174.764 174.600 -0.204 0.000 1.094 184 S CA -0.618 57.444 58.200 -0.229 0.000 1.070 184 S CB 2.301 65.413 63.200 -0.146 0.000 1.019 184 S HN 1.023 nan 8.310 nan 0.000 0.480 185 G N 1.510 110.139 108.800 -0.286 0.000 2.315 185 G HA2 0.308 4.271 3.960 0.005 0.000 0.294 185 G HA3 0.308 4.271 3.960 0.005 0.000 0.294 185 G C -2.311 172.510 174.900 -0.131 0.000 1.300 185 G CA -0.979 44.042 45.100 -0.131 0.000 0.843 185 G HN 0.490 nan 8.290 nan 0.000 0.527 186 D N 0.347 120.839 120.400 0.153 0.000 2.412 186 D HA 0.257 4.900 4.640 0.005 0.000 0.257 186 D C 0.189 176.712 176.300 0.371 0.000 1.217 186 D CA 0.954 55.109 54.000 0.260 0.000 0.897 186 D CB -0.031 40.993 40.800 0.374 0.000 1.132 186 D HN 0.493 nan 8.370 nan 0.000 0.493 187 Y N -0.175 120.152 120.300 0.044 0.000 3.491 187 Y HA -0.356 4.196 4.550 0.004 0.000 0.215 187 Y C 1.700 177.560 175.900 -0.066 0.000 1.219 187 Y CA 0.426 58.501 58.100 -0.042 0.000 1.485 187 Y CB -1.666 36.783 38.460 -0.019 0.000 1.450 187 Y HN 0.585 nan 8.280 nan 0.000 0.603 188 A N -0.281 122.379 122.820 -0.268 0.000 1.908 188 A HA -0.253 4.070 4.320 0.005 0.000 0.218 188 A C 1.725 179.246 177.584 -0.106 0.000 1.181 188 A CA 1.972 53.694 52.037 -0.525 0.000 0.627 188 A CB -0.672 17.841 19.000 -0.811 0.000 0.818 188 A HN 0.693 nan 8.150 nan 0.000 0.445 189 Y N 0.859 121.021 120.300 -0.231 0.000 2.181 189 Y HA -0.040 4.513 4.550 0.004 0.000 0.288 189 Y C 2.475 178.303 175.900 -0.120 0.000 1.146 189 Y CA 1.292 59.292 58.100 -0.166 0.000 1.164 189 Y CB -0.910 37.448 38.460 -0.169 0.000 0.982 189 Y HN 0.214 nan 8.280 nan 0.000 0.515 190 G N -1.025 107.561 108.800 -0.357 0.000 2.440 190 G HA2 -0.309 3.654 3.960 0.005 0.000 0.218 190 G HA3 -0.309 3.654 3.960 0.005 0.000 0.218 190 G C 1.375 176.045 174.900 -0.383 0.000 1.154 190 G CA 0.860 45.566 45.100 -0.657 0.000 0.767 190 G HN 0.596 nan 8.290 nan 0.000 0.552 191 W N -0.695 120.536 121.300 -0.114 0.000 2.467 191 W HA 0.264 4.928 4.660 0.007 0.000 0.275 191 W C 2.185 178.842 176.519 0.231 0.000 1.239 191 W CA -0.037 57.480 57.345 0.286 0.000 1.266 191 W CB 0.092 29.911 29.460 0.599 0.000 1.112 191 W HN 0.197 nan 8.180 nan 0.000 0.576 192 L N 0.721 122.115 121.223 0.285 0.000 2.575 192 L HA 0.164 4.507 4.340 0.005 0.000 0.228 192 L C 2.537 179.360 176.870 -0.078 0.000 1.075 192 L CA 0.868 55.766 54.840 0.097 0.000 0.867 192 L CB -0.698 41.445 42.059 0.139 0.000 1.097 192 L HN -0.059 nan 8.230 nan 0.000 0.485 193 R N -0.748 119.610 120.500 -0.238 0.000 2.139 193 R HA -0.154 4.189 4.340 0.005 0.000 0.243 193 R C 1.456 177.691 176.300 -0.110 0.000 1.145 193 R CA 1.841 57.755 56.100 -0.310 0.000 0.976 193 R CB -1.871 27.982 30.300 -0.745 0.000 0.866 193 R HN 0.479 nan 8.270 nan 0.000 0.449 194 T N -1.775 112.751 114.554 -0.046 0.000 3.227 194 T HA 0.086 4.439 4.350 0.005 0.000 0.257 194 T C 1.052 175.796 174.700 0.072 0.000 1.162 194 T CA 0.327 62.444 62.100 0.028 0.000 1.051 194 T CB 0.203 69.100 68.868 0.048 0.000 0.953 194 T HN 0.222 nan 8.240 nan 0.000 0.535 195 E N 1.275 121.516 120.200 0.068 0.000 2.479 195 E HA 0.105 4.458 4.350 0.005 0.000 0.193 195 E C 0.247 176.996 176.600 0.248 0.000 1.049 195 E CA 0.107 56.607 56.400 0.167 0.000 0.870 195 E CB 0.167 29.933 29.700 0.110 0.000 0.944 195 E HN 0.460 nan 8.360 nan 0.000 0.492 196 T N 1.336 115.998 114.554 0.180 0.000 2.853 196 T HA 0.418 4.771 4.350 0.005 0.000 0.298 196 T C 0.429 175.358 174.700 0.382 0.000 0.978 196 T CA 0.737 63.013 62.100 0.294 0.000 1.152 196 T CB 0.927 69.943 68.868 0.247 0.000 0.914 196 T HN 0.337 nan 8.240 nan 0.000 0.539 197 G N 1.702 110.803 108.800 0.502 0.000 2.362 197 G HA2 0.247 4.210 3.960 0.005 0.000 0.288 197 G HA3 0.247 4.210 3.960 0.005 0.000 0.288 197 G C -1.526 173.551 174.900 0.294 0.000 1.305 197 G CA -0.936 44.365 45.100 0.334 0.000 0.910 197 G HN 0.670 nan 8.290 nan 0.000 0.518 198 V N 1.695 121.691 119.914 0.136 0.000 2.439 198 V HA 0.498 4.621 4.120 0.005 0.000 0.282 198 V C -0.247 175.949 176.094 0.170 0.000 1.039 198 V CA -0.586 61.842 62.300 0.213 0.000 0.913 198 V CB 1.291 33.204 31.823 0.149 0.000 0.983 198 V HN 0.653 nan 8.190 nan 0.000 0.460 199 H N 4.954 124.251 119.070 0.378 0.000 2.504 199 H HA 0.418 4.978 4.556 0.007 0.000 0.322 199 H C -0.187 175.540 175.328 0.664 0.000 1.055 199 H CA -0.572 55.791 56.048 0.525 0.000 1.231 199 H CB 1.700 31.707 29.762 0.408 0.000 1.417 199 H HN 0.485 nan 8.280 nan 0.000 0.472 200 R N 3.583 124.435 120.500 0.587 0.000 2.294 200 R HA 0.267 4.610 4.340 0.005 0.000 0.319 200 R C -1.146 175.125 176.300 -0.048 0.000 0.984 200 R CA -0.905 55.311 56.100 0.193 0.000 0.861 200 R CB 0.672 31.050 30.300 0.131 0.000 1.104 200 R HN 0.360 nan 8.270 nan 0.000 0.451 201 L N 5.124 125.978 121.223 -0.615 0.000 2.329 201 L HA 0.496 4.839 4.340 0.005 0.000 0.279 201 L C -1.494 175.045 176.870 -0.552 0.000 1.014 201 L CA -0.489 53.789 54.840 -0.938 0.000 0.814 201 L CB 2.100 42.933 42.059 -2.042 0.000 1.257 201 L HN 0.371 nan 8.230 nan 0.000 0.424 202 V N 5.917 125.620 119.914 -0.351 0.000 2.482 202 V HA 0.757 4.880 4.120 0.005 0.000 0.295 202 V C -0.384 175.615 176.094 -0.157 0.000 1.026 202 V CA -0.521 61.651 62.300 -0.214 0.000 0.856 202 V CB 1.321 33.062 31.823 -0.137 0.000 1.001 202 V HN 0.982 nan 8.190 nan 0.000 0.424 203 R N 2.932 123.363 120.500 -0.115 0.000 2.741 203 R HA 0.600 4.943 4.340 0.005 0.000 0.274 203 R C -1.481 174.812 176.300 -0.012 0.000 1.029 203 R CA -1.244 54.812 56.100 -0.073 0.000 0.880 203 R CB 1.627 31.867 30.300 -0.101 0.000 1.264 203 R HN 0.328 nan 8.270 nan 0.000 0.465 204 K N 1.060 121.456 120.400 -0.007 0.000 2.297 204 K HA 0.176 4.499 4.320 0.005 0.000 0.286 204 K C -0.386 176.227 176.600 0.021 0.000 1.053 204 K CA -0.276 56.032 56.287 0.035 0.000 0.940 204 K CB 1.579 34.081 32.500 0.002 0.000 1.019 204 K HN 0.466 nan 8.250 nan 0.000 0.475 205 S N 3.821 119.579 115.700 0.097 0.000 2.528 205 S HA 0.152 4.625 4.470 0.005 0.000 0.277 205 S C -1.355 173.152 174.600 -0.156 0.000 1.297 205 S CA -1.523 56.636 58.200 -0.068 0.000 1.052 205 S CB 0.557 63.588 63.200 -0.282 0.000 0.917 205 S HN 0.461 nan 8.310 nan 0.000 0.492 206 P HA 0.082 nan 4.420 nan 0.000 0.245 206 P C 0.261 177.234 177.300 -0.545 0.000 1.212 206 P CA 0.512 63.326 63.100 -0.475 0.000 0.774 206 P CB -0.060 31.275 31.700 -0.609 0.000 0.999 207 F N -0.202 119.709 119.950 -0.065 0.000 2.721 207 F HA 0.235 4.765 4.527 0.005 0.000 0.301 207 F C 0.862 176.630 175.800 -0.054 0.000 1.096 207 F CA -0.534 57.430 58.000 -0.061 0.000 1.308 207 F CB -0.280 38.670 39.000 -0.083 0.000 1.086 207 F HN -0.126 nan 8.300 nan 0.000 0.587 208 D N -0.574 119.866 120.400 0.067 0.000 2.232 208 D HA 0.125 4.768 4.640 0.005 0.000 0.242 208 D C 1.306 177.647 176.300 0.068 0.000 1.093 208 D CA 0.086 54.141 54.000 0.092 0.000 0.845 208 D CB 1.691 42.608 40.800 0.195 0.000 1.124 208 D HN -0.103 nan 8.370 nan 0.000 0.467 209 S N 2.394 118.133 115.700 0.066 0.000 2.380 209 S HA -0.055 4.418 4.470 0.005 0.000 0.229 209 S C 1.122 175.743 174.600 0.036 0.000 1.043 209 S CA 1.523 59.749 58.200 0.043 0.000 1.038 209 S CB -0.455 62.769 63.200 0.041 0.000 0.872 209 S HN 0.600 nan 8.310 nan 0.000 0.456 210 G N -1.349 107.481 108.800 0.050 0.000 2.568 210 G HA2 0.516 4.479 3.960 0.005 0.000 0.293 210 G HA3 0.516 4.479 3.960 0.005 0.000 0.293 210 G C 0.280 175.204 174.900 0.040 0.000 1.347 210 G CA -0.195 44.927 45.100 0.037 0.000 1.039 210 G HN 0.426 nan 8.290 nan 0.000 0.523 211 G N -0.492 108.322 108.800 0.023 0.000 4.084 211 G HA2 0.376 4.339 3.960 0.005 0.000 0.293 211 G HA3 0.376 4.339 3.960 0.005 0.000 0.293 211 G C 0.445 175.351 174.900 0.009 0.000 1.303 211 G CA -0.446 44.664 45.100 0.017 0.000 1.289 211 G HN 0.450 nan 8.290 nan 0.000 0.609 212 R N 0.933 121.444 120.500 0.017 0.000 2.490 212 R HA 0.286 4.629 4.340 0.005 0.000 0.280 212 R C 0.563 176.793 176.300 -0.116 0.000 1.077 212 R CA -0.714 55.339 56.100 -0.077 0.000 1.065 212 R CB 0.315 30.528 30.300 -0.145 0.000 1.003 212 R HN 0.241 nan 8.270 nan 0.000 0.470 213 R N 3.392 123.793 120.500 -0.164 0.000 2.442 213 R HA 0.105 4.448 4.340 0.005 0.000 0.291 213 R C -0.763 175.376 176.300 -0.267 0.000 1.069 213 R CA -0.048 55.973 56.100 -0.131 0.000 1.022 213 R CB 0.316 30.557 30.300 -0.098 0.000 0.976 213 R HN 0.675 nan 8.270 nan 0.000 0.443 214 H N 2.161 121.195 119.070 -0.061 0.000 2.538 214 H HA 0.252 4.811 4.556 0.005 0.000 0.353 214 H C -0.690 174.557 175.328 -0.134 0.000 1.109 214 H CA -0.583 55.425 56.048 -0.068 0.000 1.192 214 H CB 2.455 32.192 29.762 -0.042 0.000 1.555 214 H HN 0.515 nan 8.280 nan 0.000 0.518 215 T N 2.525 117.055 114.554 -0.039 0.000 2.770 215 T HA 0.366 4.719 4.350 0.005 0.000 0.283 215 T C -0.106 174.406 174.700 -0.313 0.000 0.988 215 T CA -0.526 61.440 62.100 -0.223 0.000 0.957 215 T CB 0.950 69.697 68.868 -0.201 0.000 0.930 215 T HN 0.433 nan 8.240 nan 0.000 0.443 216 S N 2.110 117.510 115.700 -0.500 0.000 2.600 216 S HA 0.812 5.285 4.470 0.005 0.000 0.300 216 S C -1.235 173.054 174.600 -0.517 0.000 1.087 216 S CA -0.720 57.265 58.200 -0.359 0.000 0.965 216 S CB 0.965 64.078 63.200 -0.144 0.000 1.089 216 S HN 0.531 nan 8.310 nan 0.000 0.496 217 F N 0.804 120.908 119.950 0.257 0.000 2.540 217 F HA 0.652 5.183 4.527 0.007 0.000 0.317 217 F C 0.421 176.436 175.800 0.358 0.000 1.104 217 F CA -0.502 57.697 58.000 0.332 0.000 0.913 217 F CB 2.186 41.293 39.000 0.179 0.000 1.170 217 F HN 0.385 nan 8.300 nan 0.000 0.450 218 S N 0.674 116.684 115.700 0.517 0.000 2.541 218 S HA 0.656 5.129 4.470 0.005 0.000 0.280 218 S C -0.935 173.817 174.600 0.254 0.000 1.112 218 S CA -0.905 57.424 58.200 0.214 0.000 0.925 218 S CB 1.934 65.014 63.200 -0.201 0.000 1.067 218 S HN 0.645 nan 8.310 nan 0.000 0.479 219 S N 1.333 117.161 115.700 0.214 0.000 2.549 219 S HA 0.893 5.367 4.470 0.005 0.000 0.297 219 S C -0.498 174.290 174.600 0.313 0.000 1.115 219 S CA -0.838 57.542 58.200 0.301 0.000 1.059 219 S CB 1.613 64.973 63.200 0.268 0.000 1.046 219 S HN 0.942 nan 8.310 nan 0.000 0.506 220 A N 2.082 125.159 122.820 0.428 0.000 2.356 220 A HA 0.771 5.094 4.320 0.005 0.000 0.310 220 A C -1.357 176.490 177.584 0.437 0.000 1.075 220 A CA -0.617 51.594 52.037 0.291 0.000 0.746 220 A CB 0.769 19.847 19.000 0.130 0.000 1.221 220 A HN 0.966 nan 8.150 nan 0.000 0.443 221 F N 3.323 123.330 119.950 0.095 0.000 2.539 221 F HA 0.591 5.120 4.527 0.004 0.000 0.328 221 F C -1.126 174.710 175.800 0.059 0.000 1.148 221 F CA -0.909 57.039 58.000 -0.087 0.000 0.940 221 F CB 1.855 40.609 39.000 -0.410 0.000 1.194 221 F HN 0.349 nan 8.300 nan 0.000 0.438 222 V N 7.671 127.308 119.914 -0.462 0.000 2.398 222 V HA 0.468 4.591 4.120 0.005 0.000 0.286 222 V C -1.023 174.852 176.094 -0.365 0.000 1.026 222 V CA -0.749 61.362 62.300 -0.316 0.000 0.868 222 V CB 0.995 32.731 31.823 -0.146 0.000 0.982 222 V HN 0.660 nan 8.190 nan 0.000 0.443 223 Y N 4.252 124.298 120.300 -0.423 0.000 2.492 223 Y HA 0.831 5.384 4.550 0.005 0.000 0.346 223 Y C -2.948 172.761 175.900 -0.319 0.000 0.997 223 Y CA -3.087 54.779 58.100 -0.390 0.000 1.025 223 Y CB 2.166 40.357 38.460 -0.447 0.000 1.263 223 Y HN 0.410 nan 8.280 nan 0.000 0.454 224 P HA 0.094 nan 4.420 nan 0.000 0.281 224 P C -0.849 176.220 177.300 -0.384 0.000 1.249 224 P CA -0.321 62.333 63.100 -0.743 0.000 0.810 224 P CB 1.876 32.815 31.700 -1.269 0.000 1.008 225 E N 1.450 121.439 120.200 -0.351 0.000 2.180 225 E HA 0.167 4.520 4.350 0.005 0.000 0.283 225 E C 0.506 176.903 176.600 -0.339 0.000 1.061 225 E CA -0.233 56.048 56.400 -0.197 0.000 0.861 225 E CB -0.068 29.501 29.700 -0.218 0.000 1.056 225 E HN 0.258 nan 8.360 nan 0.000 0.407 226 V N 0.921 120.618 119.914 -0.361 0.000 3.604 226 V HA 0.278 4.401 4.120 0.005 0.000 0.277 226 V C 0.549 176.466 176.094 -0.295 0.000 1.399 226 V CA -0.145 61.827 62.300 -0.547 0.000 1.034 226 V CB -0.229 31.064 31.823 -0.884 0.000 0.824 226 V HN 0.539 nan 8.190 nan 0.000 0.439 227 D N 1.469 121.763 120.400 -0.177 0.000 2.548 227 D HA 0.147 4.790 4.640 0.005 0.000 0.231 227 D C 0.753 177.001 176.300 -0.086 0.000 1.142 227 D CA 2.060 55.996 54.000 -0.107 0.000 0.866 227 D CB 0.412 41.181 40.800 -0.052 0.000 1.190 227 D HN 0.514 nan 8.370 nan 0.000 0.469 228 D N 1.078 121.439 120.400 -0.066 0.000 2.265 228 D HA -0.206 4.437 4.640 0.005 0.000 0.165 228 D C 0.361 176.634 176.300 -0.046 0.000 1.190 228 D CA 1.481 55.453 54.000 -0.047 0.000 1.121 228 D CB -0.988 39.788 40.800 -0.040 0.000 1.158 228 D HN 0.535 nan 8.370 nan 0.000 0.481 229 D N -0.796 119.570 120.400 -0.058 0.000 2.380 229 D HA 0.293 4.936 4.640 0.005 0.000 0.212 229 D C 0.152 176.427 176.300 -0.042 0.000 1.021 229 D CA 0.508 54.501 54.000 -0.012 0.000 0.884 229 D CB 0.702 41.560 40.800 0.098 0.000 1.001 229 D HN 0.255 nan 8.370 nan 0.000 0.506 230 I N 0.980 121.479 120.570 -0.119 0.000 2.448 230 I HA 0.163 4.336 4.170 0.005 0.000 0.281 230 I C -0.144 175.916 176.117 -0.094 0.000 1.027 230 I CA -0.480 60.733 61.300 -0.143 0.000 1.111 230 I CB 1.960 39.770 38.000 -0.317 0.000 1.236 230 I HN -0.109 nan 8.210 nan 0.000 0.452 231 D N 5.472 125.841 120.400 -0.053 0.000 2.317 231 D HA -0.018 4.626 4.640 0.005 0.000 0.211 231 D C 0.732 177.018 176.300 -0.024 0.000 0.966 231 D CA 0.282 54.262 54.000 -0.034 0.000 0.876 231 D CB 0.150 40.938 40.800 -0.020 0.000 0.927 231 D HN 0.373 nan 8.370 nan 0.000 0.519 232 I N 1.890 122.448 120.570 -0.019 0.000 2.845 232 I HA -0.089 4.084 4.170 0.005 0.000 0.290 232 I C 0.689 176.803 176.117 -0.005 0.000 1.202 232 I CA 0.777 62.077 61.300 0.001 0.000 1.406 232 I CB 0.017 38.032 38.000 0.025 0.000 1.383 232 I HN 0.117 nan 8.210 nan 0.000 0.549 233 E N 6.044 126.245 120.200 0.002 0.000 2.243 233 E HA 0.533 4.886 4.350 0.005 0.000 0.260 233 E C -0.634 175.974 176.600 0.014 0.000 0.985 233 E CA -1.050 55.351 56.400 0.002 0.000 0.858 233 E CB 1.853 31.554 29.700 0.002 0.000 1.210 233 E HN 0.325 nan 8.360 nan 0.000 0.411 234 I N 1.809 122.388 120.570 0.016 0.000 2.385 234 I HA 0.132 4.305 4.170 0.005 0.000 0.294 234 I C 0.323 176.466 176.117 0.045 0.000 0.988 234 I CA -0.742 60.581 61.300 0.039 0.000 1.265 234 I CB 0.382 38.407 38.000 0.043 0.000 1.388 234 I HN 0.433 nan 8.210 nan 0.000 0.480 235 N N 7.793 126.526 118.700 0.055 0.000 2.468 235 N HA 0.079 4.822 4.740 0.005 0.000 0.265 235 N C -1.828 173.704 175.510 0.037 0.000 1.199 235 N CA -1.108 51.965 53.050 0.039 0.000 0.928 235 N CB 1.508 40.015 38.487 0.034 0.000 1.059 235 N HN 0.271 nan 8.380 nan 0.000 0.467 236 P HA -0.107 nan 4.420 nan 0.000 0.217 236 P C 0.734 178.043 177.300 0.014 0.000 1.148 236 P CA 1.351 64.464 63.100 0.021 0.000 0.828 236 P CB 0.155 31.864 31.700 0.015 0.000 0.783 237 A N -0.336 122.488 122.820 0.007 0.000 2.019 237 A HA -0.174 4.149 4.320 0.005 0.000 0.219 237 A C 1.629 179.200 177.584 -0.020 0.000 1.164 237 A CA 1.723 53.757 52.037 -0.005 0.000 0.644 237 A CB -1.089 17.906 19.000 -0.007 0.000 0.805 237 A HN 0.092 nan 8.150 nan 0.000 0.449 238 D N -0.651 119.738 120.400 -0.018 0.000 2.328 238 D HA 0.246 4.889 4.640 0.005 0.000 0.226 238 D C 0.010 176.280 176.300 -0.050 0.000 1.066 238 D CA 0.390 54.348 54.000 -0.071 0.000 0.861 238 D CB 0.132 40.888 40.800 -0.074 0.000 0.912 238 D HN 0.374 nan 8.370 nan 0.000 0.521 239 L N -0.022 121.203 121.223 0.004 0.000 2.370 239 L HA 0.496 4.839 4.340 0.005 0.000 0.266 239 L C 0.077 176.953 176.870 0.011 0.000 1.002 239 L CA -0.967 53.889 54.840 0.028 0.000 0.818 239 L CB 2.884 44.977 42.059 0.057 0.000 1.325 239 L HN -0.342 nan 8.230 nan 0.000 0.418 240 R N 2.875 123.382 120.500 0.012 0.000 2.439 240 R HA 0.646 4.989 4.340 0.005 0.000 0.310 240 R C -1.459 174.852 176.300 0.019 0.000 0.955 240 R CA -0.482 55.623 56.100 0.008 0.000 0.853 240 R CB 1.249 31.548 30.300 -0.003 0.000 1.171 240 R HN 0.600 nan 8.270 nan 0.000 0.449 241 I N 4.088 124.673 120.570 0.024 0.000 2.362 241 I HA 0.307 4.481 4.170 0.005 0.000 0.289 241 I C -0.603 175.540 176.117 0.044 0.000 0.994 241 I CA -0.654 60.668 61.300 0.036 0.000 1.158 241 I CB 1.874 39.896 38.000 0.036 0.000 1.315 241 I HN 0.438 nan 8.210 nan 0.000 0.451 242 D N 5.846 126.284 120.400 0.064 0.000 2.498 242 D HA 0.377 5.020 4.640 0.005 0.000 0.247 242 D C -0.621 175.765 176.300 0.144 0.000 1.070 242 D CA -0.311 53.740 54.000 0.084 0.000 0.842 242 D CB 3.317 44.158 40.800 0.068 0.000 1.361 242 D HN 0.054 nan 8.370 nan 0.000 0.484 243 V N 2.788 122.771 119.914 0.113 0.000 2.509 243 V HA 0.397 4.520 4.120 0.005 0.000 0.284 243 V C -0.408 175.783 176.094 0.162 0.000 1.047 243 V CA -0.262 62.094 62.300 0.094 0.000 0.952 243 V CB 0.500 32.341 31.823 0.031 0.000 0.988 243 V HN 0.525 nan 8.190 nan 0.000 0.469 244 Y N 2.303 122.600 120.300 -0.004 0.000 2.655 244 Y HA 0.724 5.277 4.550 0.006 0.000 0.336 244 Y C -0.548 175.347 175.900 -0.009 0.000 1.154 244 Y CA -1.655 56.442 58.100 -0.005 0.000 1.055 244 Y CB 1.416 39.873 38.460 -0.005 0.000 1.295 244 Y HN 0.508 nan 8.280 nan 0.000 0.465 245 R N 2.103 122.658 120.500 0.091 0.000 2.221 245 R HA 0.764 5.107 4.340 0.005 0.000 0.327 245 R C -0.378 175.962 176.300 0.067 0.000 1.033 245 R CA 0.082 56.173 56.100 -0.015 0.000 0.887 245 R CB 0.983 31.300 30.300 0.028 0.000 1.057 245 R HN 1.013 nan 8.270 nan 0.000 0.455 246 A N 2.879 125.647 122.820 -0.087 0.000 3.453 246 A HA 0.532 4.855 4.320 0.005 0.000 0.159 246 A C -0.641 176.958 177.584 0.025 0.000 1.974 246 A CA -0.277 51.776 52.037 0.027 0.000 1.121 246 A CB 0.415 19.373 19.000 -0.069 0.000 1.879 246 A HN 0.645 nan 8.150 nan 0.000 0.752 247 S N -1.572 114.133 115.700 0.007 0.000 2.649 247 S HA 0.589 5.062 4.470 0.005 0.000 0.274 247 S C -0.106 174.484 174.600 -0.018 0.000 1.176 247 S CA -0.209 57.990 58.200 -0.002 0.000 0.988 247 S CB 1.377 64.589 63.200 0.019 0.000 1.071 247 S HN 1.218 nan 8.310 nan 0.000 0.478 248 G N 1.022 109.800 108.800 -0.036 0.000 3.107 248 G HA2 0.710 4.673 3.960 0.005 0.000 0.232 248 G HA3 0.710 4.673 3.960 0.005 0.000 0.232 248 G C -0.605 174.277 174.900 -0.030 0.000 1.339 248 G CA -0.600 44.476 45.100 -0.040 0.000 1.033 248 G HN 0.883 nan 8.290 nan 0.000 0.567 249 A N -0.779 122.024 122.820 -0.029 0.000 3.157 249 A HA 0.572 4.895 4.320 0.005 0.000 0.276 249 A C 1.335 178.906 177.584 -0.021 0.000 1.524 249 A CA 0.844 52.871 52.037 -0.018 0.000 1.236 249 A CB -1.065 17.929 19.000 -0.009 0.000 1.173 249 A HN 2.398 nan 8.150 nan 0.000 0.595 250 G N 0.866 109.650 108.800 -0.026 0.000 2.640 250 G HA2 -0.158 3.805 3.960 0.005 0.000 0.226 250 G HA3 -0.158 3.805 3.960 0.005 0.000 0.226 250 G C 1.036 175.906 174.900 -0.050 0.000 1.222 250 G CA 0.190 45.276 45.100 -0.025 0.000 0.729 250 G HN 1.848 nan 8.290 nan 0.000 0.516 251 G N 0.308 109.064 108.800 -0.074 0.000 2.298 251 G HA2 0.450 4.413 3.960 0.005 0.000 0.263 251 G HA3 0.450 4.413 3.960 0.005 0.000 0.263 251 G C 0.417 175.151 174.900 -0.275 0.000 1.229 251 G CA 0.788 45.784 45.100 -0.173 0.000 0.976 251 G HN 0.674 nan 8.290 nan 0.000 0.459 252 Q N 1.391 121.006 119.800 -0.309 0.000 1.989 252 Q HA 0.060 4.403 4.340 0.005 0.000 0.215 252 Q C 0.871 176.753 176.000 -0.196 0.000 0.809 252 Q CA -0.303 55.358 55.803 -0.237 0.000 1.024 252 Q CB 0.513 29.189 28.738 -0.105 0.000 1.236 252 Q HN 0.962 nan 8.270 nan 0.000 0.429 253 H N -0.153 118.909 119.070 -0.014 0.000 2.524 253 H HA -0.099 4.460 4.556 0.005 0.000 0.301 253 H C 2.007 177.325 175.328 -0.017 0.000 1.033 253 H CA 1.684 57.724 56.048 -0.013 0.000 1.179 253 H CB -1.060 28.695 29.762 -0.012 0.000 1.446 253 H HN 0.039 nan 8.280 nan 0.000 0.617 254 V N -0.945 119.235 119.914 0.444 0.000 3.444 254 V HA -0.025 4.098 4.120 0.005 0.000 0.271 254 V C 0.383 176.493 176.094 0.027 0.000 1.188 254 V CA 1.595 64.022 62.300 0.212 0.000 1.168 254 V CB -0.914 31.059 31.823 0.249 0.000 0.810 254 V HN 0.351 nan 8.190 nan 0.000 0.500 255 N N 1.218 119.855 118.700 -0.105 0.000 2.280 255 N HA 0.095 4.838 4.740 0.005 0.000 0.192 255 N C 1.732 177.183 175.510 -0.098 0.000 1.109 255 N CA 0.614 53.577 53.050 -0.145 0.000 0.855 255 N CB -0.149 38.193 38.487 -0.242 0.000 0.974 255 N HN 0.734 nan 8.380 nan 0.000 0.482 256 R N 0.128 120.594 120.500 -0.058 0.000 2.090 256 R HA -0.019 4.324 4.340 0.005 0.000 0.228 256 R C 1.312 177.597 176.300 -0.024 0.000 1.110 256 R CA 1.824 57.905 56.100 -0.031 0.000 0.973 256 R CB -0.979 29.317 30.300 -0.006 0.000 0.869 256 R HN 0.197 nan 8.270 nan 0.000 0.440 257 T N -2.987 111.552 114.554 -0.024 0.000 3.067 257 T HA 0.094 4.447 4.350 0.005 0.000 0.257 257 T C 0.885 175.548 174.700 -0.062 0.000 1.105 257 T CA 0.518 62.603 62.100 -0.023 0.000 1.104 257 T CB 0.250 69.111 68.868 -0.011 0.000 0.925 257 T HN 0.416 nan 8.240 nan 0.000 0.498 258 E N 1.454 121.607 120.200 -0.079 0.000 4.665 258 E HA -0.361 3.993 4.350 0.005 0.000 0.181 258 E C 0.881 177.398 176.600 -0.140 0.000 1.307 258 E CA 2.436 58.759 56.400 -0.128 0.000 2.299 258 E CB -1.606 27.985 29.700 -0.181 0.000 1.862 258 E HN 0.705 nan 8.360 nan 0.000 0.373 259 S N -2.731 112.875 115.700 -0.157 0.000 2.903 259 S HA -0.094 4.379 4.470 0.005 0.000 0.270 259 S C -0.006 174.464 174.600 -0.216 0.000 1.366 259 S CA 0.781 58.896 58.200 -0.142 0.000 0.991 259 S CB -1.999 61.139 63.200 -0.102 0.000 1.237 259 S HN 1.193 nan 8.310 nan 0.000 0.712 260 A N 0.824 123.404 122.820 -0.399 0.000 2.371 260 A HA 0.691 5.014 4.320 0.005 0.000 0.257 260 A C 0.250 177.579 177.584 -0.425 0.000 1.089 260 A CA -0.092 51.586 52.037 -0.598 0.000 0.794 260 A CB 0.623 18.833 19.000 -1.317 0.000 1.029 260 A HN 0.684 nan 8.150 nan 0.000 0.488 261 V N 2.258 122.104 119.914 -0.113 0.000 2.540 261 V HA 0.566 4.689 4.120 0.005 0.000 0.302 261 V C 0.167 176.449 176.094 0.313 0.000 1.035 261 V CA -0.649 61.721 62.300 0.116 0.000 0.873 261 V CB 1.582 33.435 31.823 0.049 0.000 0.992 261 V HN 0.985 nan 8.190 nan 0.000 0.428 262 R N 4.498 125.181 120.500 0.306 0.000 2.494 262 R HA 0.764 5.107 4.340 0.005 0.000 0.305 262 R C -1.587 174.755 176.300 0.069 0.000 0.959 262 R CA -0.576 55.613 56.100 0.149 0.000 0.864 262 R CB 1.425 31.718 30.300 -0.013 0.000 1.159 262 R HN 0.732 nan 8.270 nan 0.000 0.446 263 I N 3.155 123.746 120.570 0.035 0.000 2.436 263 I HA 0.293 4.466 4.170 0.005 0.000 0.289 263 I C -0.597 175.528 176.117 0.014 0.000 1.010 263 I CA -0.779 60.536 61.300 0.026 0.000 1.098 263 I CB 2.519 40.532 38.000 0.022 0.000 1.266 263 I HN 0.578 nan 8.210 nan 0.000 0.434 264 T N 3.728 118.295 114.554 0.021 0.000 2.807 264 T HA 0.246 4.599 4.350 0.005 0.000 0.279 264 T C -0.504 174.236 174.700 0.066 0.000 0.993 264 T CA -0.395 61.720 62.100 0.025 0.000 0.970 264 T CB 0.931 69.798 68.868 -0.001 0.000 0.950 264 T HN 0.429 nan 8.240 nan 0.000 0.441 265 H N 4.527 123.577 119.070 -0.035 0.000 2.761 265 H HA 0.272 4.831 4.556 0.004 0.000 0.284 265 H C 0.904 176.216 175.328 -0.027 0.000 1.105 265 H CA -0.449 55.581 56.048 -0.030 0.000 1.352 265 H CB 0.411 30.151 29.762 -0.036 0.000 1.423 265 H HN 0.626 nan 8.280 nan 0.000 0.464 266 I N 6.252 126.673 120.570 -0.248 0.000 2.163 266 I HA -0.210 3.964 4.170 0.005 0.000 0.243 266 I C -0.612 175.349 176.117 -0.260 0.000 1.085 266 I CA 0.782 61.957 61.300 -0.209 0.000 1.347 266 I CB -1.235 36.667 38.000 -0.163 0.000 1.044 266 I HN 0.540 nan 8.210 nan 0.000 0.408 267 P HA -0.141 nan 4.420 nan 0.000 0.219 267 P C 1.312 178.552 177.300 -0.100 0.000 1.146 267 P CA 1.758 64.683 63.100 -0.291 0.000 0.808 267 P CB -0.047 31.441 31.700 -0.354 0.000 0.779 268 T N -7.725 106.825 114.554 -0.006 0.000 2.954 268 T HA 0.396 4.749 4.350 0.005 0.000 0.252 268 T C 1.568 176.298 174.700 0.051 0.000 0.983 268 T CA 0.571 62.732 62.100 0.102 0.000 0.941 268 T CB -0.022 68.983 68.868 0.228 0.000 1.141 268 T HN 0.150 nan 8.240 nan 0.000 0.500 269 G N 1.508 110.329 108.800 0.034 0.000 2.176 269 G HA2 -0.217 3.746 3.960 0.005 0.000 0.253 269 G HA3 -0.217 3.746 3.960 0.005 0.000 0.253 269 G C 0.021 174.928 174.900 0.013 0.000 0.979 269 G CA 0.021 45.126 45.100 0.008 0.000 0.641 269 G HN 0.797 nan 8.290 nan 0.000 0.530 270 I N 1.780 122.372 120.570 0.035 0.000 2.692 270 I HA 0.503 4.676 4.170 0.005 0.000 0.284 270 I C 0.651 176.759 176.117 -0.015 0.000 1.159 270 I CA -0.481 60.807 61.300 -0.020 0.000 1.423 270 I CB 1.311 39.272 38.000 -0.066 0.000 1.380 270 I HN 0.900 nan 8.210 nan 0.000 0.580 271 V N 3.949 123.833 119.914 -0.049 0.000 2.789 271 V HA 0.929 5.052 4.120 0.005 0.000 0.311 271 V C -0.404 175.656 176.094 -0.056 0.000 1.073 271 V CA -0.020 62.255 62.300 -0.042 0.000 0.921 271 V CB 1.395 33.192 31.823 -0.044 0.000 1.009 271 V HN 0.969 nan 8.190 nan 0.000 0.426 272 T N 1.627 116.156 114.554 -0.042 0.000 2.893 272 T HA 0.821 5.174 4.350 0.005 0.000 0.291 272 T C -0.815 173.886 174.700 0.002 0.000 1.028 272 T CA -0.651 61.427 62.100 -0.036 0.000 0.995 272 T CB 2.077 70.907 68.868 -0.064 0.000 1.051 272 T HN 0.931 nan 8.240 nan 0.000 0.470 273 Q N 0.124 119.942 119.800 0.030 0.000 2.416 273 Q HA 0.672 5.015 4.340 0.005 0.000 0.281 273 Q C -1.647 174.417 176.000 0.107 0.000 1.067 273 Q CA -1.025 54.841 55.803 0.105 0.000 0.809 273 Q CB 2.729 31.535 28.738 0.114 0.000 1.418 273 Q HN 0.920 nan 8.270 nan 0.000 0.411 274 C N 1.849 121.229 119.300 0.133 0.000 2.642 274 C HA 0.391 4.854 4.460 0.005 0.000 0.344 274 C C -0.159 174.842 174.990 0.019 0.000 1.110 274 C CA -0.095 58.962 59.018 0.065 0.000 1.298 274 C CB 1.249 29.003 27.740 0.024 0.000 1.827 274 C HN 1.074 nan 8.230 nan 0.000 0.467 275 Q N 2.913 122.714 119.800 0.001 0.000 2.113 275 Q HA 0.099 4.442 4.340 0.005 0.000 0.225 275 Q C 0.634 176.601 176.000 -0.056 0.000 0.786 275 Q CA 0.433 56.191 55.803 -0.076 0.000 0.989 275 Q CB -0.324 28.375 28.738 -0.064 0.000 1.174 275 Q HN 0.918 nan 8.270 nan 0.000 0.470 276 N N -0.103 118.583 118.700 -0.025 0.000 2.515 276 N HA -0.048 4.695 4.740 0.005 0.000 0.185 276 N C 0.062 175.550 175.510 -0.036 0.000 1.109 276 N CA 0.043 53.080 53.050 -0.021 0.000 0.903 276 N CB 0.298 38.786 38.487 0.002 0.000 0.969 276 N HN 0.137 nan 8.380 nan 0.000 0.450 277 D N 0.345 120.712 120.400 -0.055 0.000 2.228 277 D HA 0.144 4.787 4.640 0.005 0.000 0.247 277 D C 0.253 176.503 176.300 -0.084 0.000 0.995 277 D CA -0.657 53.302 54.000 -0.068 0.000 0.903 277 D CB 2.191 42.939 40.800 -0.086 0.000 1.205 277 D HN 0.017 nan 8.370 nan 0.000 0.459 278 R N 0.831 121.286 120.500 -0.075 0.000 2.115 278 R HA -0.038 4.306 4.340 0.005 0.000 0.226 278 R C 0.803 177.047 176.300 -0.092 0.000 1.100 278 R CA 0.386 56.447 56.100 -0.065 0.000 0.980 278 R CB 0.019 30.300 30.300 -0.033 0.000 0.875 278 R HN 0.244 nan 8.270 nan 0.000 0.445 279 S N 0.226 115.839 115.700 -0.145 0.000 2.499 279 S HA -0.021 4.452 4.470 0.005 0.000 0.275 279 S C 0.838 175.287 174.600 -0.251 0.000 1.257 279 S CA -0.522 57.538 58.200 -0.233 0.000 1.050 279 S CB 1.601 64.540 63.200 -0.434 0.000 0.937 279 S HN 0.441 nan 8.310 nan 0.000 0.490 280 Q N 3.791 123.491 119.800 -0.166 0.000 2.050 280 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 280 Q C 1.867 177.814 176.000 -0.090 0.000 0.980 280 Q CA 2.062 57.803 55.803 -0.104 0.000 0.840 280 Q CB -0.435 28.280 28.738 -0.038 0.000 0.898 280 Q HN 1.043 nan 8.270 nan 0.000 0.424 281 H N -0.533 118.531 119.070 -0.011 0.000 2.456 281 H HA -0.050 4.509 4.556 0.005 0.000 0.296 281 H C 1.342 176.668 175.328 -0.004 0.000 1.079 281 H CA 1.228 57.273 56.048 -0.005 0.000 1.322 281 H CB 0.001 29.761 29.762 -0.003 0.000 1.388 281 H HN 0.256 nan 8.280 nan 0.000 0.538 282 K N 0.353 120.504 120.400 -0.414 0.000 2.116 282 K HA -0.042 4.281 4.320 0.005 0.000 0.203 282 K C 1.948 178.504 176.600 -0.074 0.000 1.052 282 K CA 0.703 56.884 56.287 -0.177 0.000 0.952 282 K CB 0.137 32.482 32.500 -0.258 0.000 0.729 282 K HN 0.253 nan 8.250 nan 0.000 0.446 283 N N 1.473 120.116 118.700 -0.095 0.000 2.244 283 N HA -0.149 4.594 4.740 0.005 0.000 0.183 283 N C 1.607 177.110 175.510 -0.011 0.000 1.016 283 N CA 1.014 54.034 53.050 -0.051 0.000 0.866 283 N CB 0.018 38.460 38.487 -0.075 0.000 0.980 283 N HN 0.216 nan 8.380 nan 0.000 0.430 284 K N 1.037 121.438 120.400 0.002 0.000 2.026 284 K HA -0.123 4.200 4.320 0.005 0.000 0.208 284 K C 0.953 177.571 176.600 0.029 0.000 1.048 284 K CA 1.360 57.664 56.287 0.028 0.000 0.929 284 K CB 0.068 32.596 32.500 0.047 0.000 0.713 284 K HN -0.042 nan 8.250 nan 0.000 0.439 285 D N 0.492 120.918 120.400 0.043 0.000 2.104 285 D HA -0.205 4.439 4.640 0.005 0.000 0.194 285 D C 2.023 178.336 176.300 0.023 0.000 0.994 285 D CA 1.294 55.319 54.000 0.042 0.000 0.830 285 D CB -0.219 40.622 40.800 0.068 0.000 0.959 285 D HN 0.271 nan 8.370 nan 0.000 0.452 286 Q N 0.987 120.797 119.800 0.018 0.000 2.079 286 Q HA 0.033 4.376 4.340 0.005 0.000 0.200 286 Q C 0.649 176.635 176.000 -0.024 0.000 0.974 286 Q CA 1.051 56.860 55.803 0.011 0.000 0.840 286 Q CB -0.459 28.291 28.738 0.020 0.000 0.898 286 Q HN 0.194 nan 8.270 nan 0.000 0.430 293 A N 2.225 125.030 122.820 -0.026 0.000 1.898 293 A HA -0.098 4.225 4.320 0.005 0.000 0.216 293 A C 1.887 179.503 177.584 0.052 0.000 1.181 293 A CA 1.518 53.577 52.037 0.038 0.000 0.620 293 A CB -0.262 18.836 19.000 0.164 0.000 0.819 293 A HN 0.156 nan 8.150 nan 0.000 0.442 294 K N -0.362 119.995 120.400 -0.072 0.000 2.057 294 K HA 0.002 4.325 4.320 0.005 0.000 0.206 294 K C 1.841 178.379 176.600 -0.102 0.000 1.050 294 K CA 1.229 57.402 56.287 -0.190 0.000 0.935 294 K CB -0.346 31.944 32.500 -0.350 0.000 0.715 294 K HN 0.467 nan 8.250 nan 0.000 0.439 295 L N -0.346 120.807 121.223 -0.117 0.000 2.093 295 L HA -0.190 4.153 4.340 0.005 0.000 0.208 295 L C 2.437 179.294 176.870 -0.022 0.000 1.085 295 L CA 1.073 55.842 54.840 -0.120 0.000 0.755 295 L CB -0.453 41.490 42.059 -0.192 0.000 0.904 295 L HN 0.175 nan 8.230 nan 0.000 0.435 296 Y N 1.340 121.582 120.300 -0.096 0.000 2.200 296 Y HA -0.276 4.279 4.550 0.008 0.000 0.290 296 Y C 2.606 178.483 175.900 -0.038 0.000 1.137 296 Y CA 1.841 59.900 58.100 -0.068 0.000 1.163 296 Y CB -0.095 38.299 38.460 -0.110 0.000 0.988 296 Y HN 0.195 nan 8.280 nan 0.000 0.518 297 E N -0.006 120.198 120.200 0.006 0.000 2.070 297 E HA -0.184 4.169 4.350 0.005 0.000 0.197 297 E C 2.038 178.615 176.600 -0.037 0.000 1.004 297 E CA 2.195 58.587 56.400 -0.013 0.000 0.805 297 E CB -0.790 28.944 29.700 0.056 0.000 0.744 297 E HN 0.303 nan 8.360 nan 0.000 0.451 298 V N 1.114 121.005 119.914 -0.038 0.000 2.358 298 V HA -0.137 3.986 4.120 0.005 0.000 0.246 298 V C 1.340 177.395 176.094 -0.066 0.000 1.047 298 V CA 1.543 63.823 62.300 -0.034 0.000 1.035 298 V CB -0.530 31.267 31.823 -0.043 0.000 0.658 298 V HN 0.258 nan 8.190 nan 0.000 0.452 302 K N 1.589 121.991 120.400 0.003 0.000 2.103 302 K HA -0.135 4.188 4.320 0.005 0.000 0.207 302 K C 1.828 178.429 176.600 0.000 0.000 1.048 302 K CA 1.365 57.656 56.287 0.006 0.000 0.930 302 K CB -0.026 32.474 32.500 -0.000 0.000 0.716 302 K HN -0.117 nan 8.250 nan 0.000 0.444 303 K N 1.557 121.946 120.400 -0.020 0.000 2.063 303 K HA -0.099 4.224 4.320 0.005 0.000 0.208 303 K C 1.340 177.943 176.600 0.005 0.000 1.048 303 K CA 1.607 57.885 56.287 -0.015 0.000 0.928 303 K CB -0.123 32.351 32.500 -0.043 0.000 0.713 303 K HN 0.207 nan 8.250 nan 0.000 0.442 304 N N -0.781 117.926 118.700 0.012 0.000 2.494 304 N HA -0.034 4.709 4.740 0.005 0.000 0.182 304 N C 1.252 176.781 175.510 0.032 0.000 1.076 304 N CA 0.419 53.486 53.050 0.029 0.000 0.908 304 N CB 0.094 38.607 38.487 0.043 0.000 0.967 304 N HN 0.211 nan 8.380 nan 0.000 0.449 305 A N 1.255 124.092 122.820 0.028 0.000 1.970 305 A HA -0.071 4.252 4.320 0.005 0.000 0.216 305 A C 1.895 179.493 177.584 0.023 0.000 1.170 305 A CA 0.949 53.004 52.037 0.029 0.000 0.645 305 A CB -0.048 18.970 19.000 0.029 0.000 0.816 305 A HN 0.239 nan 8.150 nan 0.000 0.447 306 E N -0.085 120.127 120.200 0.019 0.000 2.170 306 E HA -0.067 4.286 4.350 0.005 0.000 0.191 306 E C 1.569 178.180 176.600 0.019 0.000 0.981 306 E CA 0.687 57.098 56.400 0.017 0.000 0.830 306 E CB -0.062 29.647 29.700 0.015 0.000 0.775 306 E HN 0.528 nan 8.360 nan 0.000 0.470 307 K N 0.555 120.968 120.400 0.021 0.000 2.439 307 K HA -0.062 4.261 4.320 0.005 0.000 0.197 307 K C 0.937 177.552 176.600 0.024 0.000 1.041 307 K CA 0.708 57.009 56.287 0.023 0.000 0.970 307 K CB 0.183 32.699 32.500 0.027 0.000 0.773 307 K HN 0.099 nan 8.250 nan 0.000 0.479 308 Q N -0.244 119.570 119.800 0.024 0.000 2.129 308 Q HA 0.269 4.612 4.340 0.005 0.000 0.274 308 Q C -0.620 175.393 176.000 0.021 0.000 0.854 308 Q CA -0.488 55.329 55.803 0.024 0.000 1.123 308 Q CB 1.602 30.357 28.738 0.029 0.000 1.226 308 Q HN 0.135 nan 8.270 nan 0.000 0.454 312 D N 1.474 121.878 120.400 0.006 0.000 2.283 312 D HA 0.241 4.885 4.640 0.005 0.000 0.248 312 D C 0.392 176.694 176.300 0.004 0.000 1.072 312 D CA -0.088 53.915 54.000 0.005 0.000 0.929 312 D CB 0.612 41.415 40.800 0.004 0.000 1.182 312 D HN 0.370 nan 8.370 nan 0.000 0.433 313 N N 0.535 119.237 118.700 0.004 0.000 2.741 313 N HA -0.211 4.532 4.740 0.005 0.000 0.250 313 N C -0.080 175.431 175.510 0.002 0.000 1.115 313 N CA 0.741 53.792 53.050 0.002 0.000 0.724 313 N CB -0.884 37.604 38.487 0.001 0.000 1.090 313 N HN 0.530 nan 8.380 nan 0.000 0.558 314 K N 0.889 121.292 120.400 0.004 0.000 2.249 314 K HA 0.273 4.596 4.320 0.005 0.000 0.280 314 K C -0.140 176.463 176.600 0.005 0.000 1.033 314 K CA -0.201 56.089 56.287 0.005 0.000 0.946 314 K CB 0.652 33.157 32.500 0.008 0.000 1.005 314 K HN -0.035 nan 8.250 nan 0.000 0.469 315 S N 3.199 118.900 115.700 0.003 0.000 2.510 315 S HA -0.041 4.433 4.470 0.005 0.000 0.279 315 S C -0.204 174.401 174.600 0.007 0.000 1.284 315 S CA -0.453 57.747 58.200 0.001 0.000 1.059 315 S CB 0.826 64.023 63.200 -0.005 0.000 0.901 315 S HN 0.733 nan 8.310 nan 0.000 0.491 316 D N 1.508 121.914 120.400 0.010 0.000 2.346 316 D HA 0.013 4.656 4.640 0.005 0.000 0.236 316 D C -0.201 176.114 176.300 0.026 0.000 1.259 316 D CA 0.086 54.099 54.000 0.021 0.000 0.898 316 D CB 0.410 41.225 40.800 0.025 0.000 1.178 316 D HN 0.406 nan 8.370 nan 0.000 0.457 317 I N 1.630 122.226 120.570 0.045 0.000 2.308 317 I HA 0.296 4.470 4.170 0.005 0.000 0.293 317 I C 1.033 177.200 176.117 0.083 0.000 1.078 317 I CA -0.569 60.766 61.300 0.058 0.000 1.292 317 I CB 0.697 38.741 38.000 0.072 0.000 1.423 317 I HN 0.268 nan 8.210 nan 0.000 0.493 318 G N 6.376 115.203 108.800 0.045 0.000 2.444 318 G HA2 0.112 4.075 3.960 0.005 0.000 0.268 318 G HA3 0.112 4.075 3.960 0.005 0.000 0.268 318 G C 0.464 175.407 174.900 0.070 0.000 1.203 318 G CA -0.553 44.557 45.100 0.018 0.000 0.835 318 G HN 0.918 nan 8.290 nan 0.000 0.543 319 W N 1.426 122.748 121.300 0.037 0.000 3.290 319 W HA 0.233 4.895 4.660 0.004 0.000 0.287 319 W C 0.717 177.277 176.519 0.068 0.000 1.288 319 W CA 0.029 57.422 57.345 0.079 0.000 1.725 319 W CB -0.102 29.447 29.460 0.149 0.000 1.103 319 W HN 0.581 nan 8.180 nan 0.000 0.670 320 G N 2.112 110.522 108.800 -0.650 0.000 3.327 320 G HA2 0.083 4.046 3.960 0.005 0.000 0.240 320 G HA3 0.083 4.046 3.960 0.005 0.000 0.240 320 G C 0.419 175.161 174.900 -0.263 0.000 1.222 320 G CA 0.085 44.797 45.100 -0.647 0.000 0.871 320 G HN 0.144 nan 8.290 nan 0.000 0.525 321 S N -0.589 115.040 115.700 -0.119 0.000 2.592 321 S HA 0.313 4.786 4.470 0.005 0.000 0.271 321 S C 0.068 174.656 174.600 -0.020 0.000 1.326 321 S CA -0.569 57.595 58.200 -0.061 0.000 1.024 321 S CB 1.362 64.550 63.200 -0.019 0.000 0.921 321 S HN 0.339 nan 8.310 nan 0.000 0.527 322 Q N 1.042 120.838 119.800 -0.006 0.000 2.286 322 Q HA 0.281 4.624 4.340 0.005 0.000 0.267 322 Q C 0.840 176.840 176.000 0.000 0.000 1.028 322 Q CA -0.061 55.763 55.803 0.036 0.000 0.901 322 Q CB 0.548 29.340 28.738 0.089 0.000 1.183 322 Q HN 0.857 nan 8.270 nan 0.000 0.392 323 I N -0.877 119.658 120.570 -0.059 0.000 4.035 323 I HA 0.327 4.500 4.170 0.005 0.000 0.321 323 I C 0.390 176.421 176.117 -0.144 0.000 1.289 323 I CA -0.022 61.221 61.300 -0.094 0.000 1.236 323 I CB 0.621 38.558 38.000 -0.106 0.000 1.076 323 I HN 0.324 nan 8.210 nan 0.000 0.418 324 R N 0.815 121.220 120.500 -0.158 0.000 2.604 324 R HA 0.496 4.839 4.340 0.005 0.000 0.270 324 R C -1.463 174.797 176.300 -0.065 0.000 1.052 324 R CA -0.407 55.564 56.100 -0.216 0.000 0.902 324 R CB 2.156 32.208 30.300 -0.414 0.000 1.233 324 R HN 0.139 nan 8.270 nan 0.000 0.455 325 S N 3.108 118.707 115.700 -0.167 0.000 2.478 325 S HA 0.478 4.952 4.470 0.005 0.000 0.312 325 S C -1.489 173.033 174.600 -0.130 0.000 1.094 325 S CA -0.456 57.730 58.200 -0.024 0.000 1.081 325 S CB 0.557 63.747 63.200 -0.017 0.000 1.007 325 S HN 0.519 nan 8.310 nan 0.000 0.475 326 Y N 3.784 124.052 120.300 -0.054 0.000 2.721 326 Y HA 0.388 4.940 4.550 0.005 0.000 0.328 326 Y C -0.095 175.719 175.900 -0.143 0.000 1.003 326 Y CA -0.999 57.056 58.100 -0.074 0.000 1.275 326 Y CB 0.993 39.405 38.460 -0.080 0.000 1.097 326 Y HN 0.368 nan 8.280 nan 0.000 0.514 327 V N 5.402 125.329 119.914 0.023 0.000 2.258 327 V HA 0.042 4.165 4.120 0.005 0.000 0.258 327 V C 1.213 177.303 176.094 -0.007 0.000 1.121 327 V CA -0.052 62.237 62.300 -0.019 0.000 0.942 327 V CB -0.079 31.733 31.823 -0.020 0.000 1.170 327 V HN 0.915 nan 8.190 nan 0.000 0.487 328 L N 2.239 123.448 121.223 -0.023 0.000 2.083 328 L HA -0.113 4.230 4.340 0.005 0.000 0.209 328 L C 2.313 179.176 176.870 -0.012 0.000 1.083 328 L CA 1.538 56.372 54.840 -0.009 0.000 0.752 328 L CB -0.350 41.691 42.059 -0.030 0.000 0.899 328 L HN 0.733 nan 8.230 nan 0.000 0.433 329 D N -1.323 119.062 120.400 -0.025 0.000 2.378 329 D HA -0.195 4.449 4.640 0.005 0.000 0.227 329 D C 1.011 177.304 176.300 -0.012 0.000 1.012 329 D CA 0.724 54.713 54.000 -0.019 0.000 0.905 329 D CB -0.047 40.738 40.800 -0.026 0.000 0.895 329 D HN 0.280 nan 8.370 nan 0.000 0.532 330 D N -0.229 120.167 120.400 -0.008 0.000 2.503 330 D HA 0.021 4.664 4.640 0.005 0.000 0.218 330 D C -0.134 176.169 176.300 0.007 0.000 1.183 330 D CA -0.129 53.870 54.000 -0.002 0.000 0.827 330 D CB -0.042 40.756 40.800 -0.004 0.000 1.034 330 D HN -0.091 nan 8.370 nan 0.000 0.510 331 S N 0.335 116.042 115.700 0.012 0.000 3.559 331 S HA -0.279 4.194 4.470 0.005 0.000 0.369 331 S C -0.026 174.592 174.600 0.030 0.000 0.987 331 S CA 0.661 58.876 58.200 0.023 0.000 1.187 331 S CB -1.056 62.155 63.200 0.019 0.000 0.914 331 S HN 0.559 nan 8.310 nan 0.000 0.480 332 R N 0.831 121.350 120.500 0.031 0.000 2.533 332 R HA 0.681 5.024 4.340 0.005 0.000 0.288 332 R C -1.260 175.058 176.300 0.029 0.000 1.039 332 R CA -0.722 55.398 56.100 0.032 0.000 0.909 332 R CB 0.946 31.257 30.300 0.018 0.000 1.195 332 R HN 0.427 nan 8.270 nan 0.000 0.438 333 I N 3.840 124.437 120.570 0.044 0.000 2.447 333 I HA 0.382 4.555 4.170 0.005 0.000 0.287 333 I C -0.709 175.424 176.117 0.027 0.000 1.023 333 I CA -0.654 60.628 61.300 -0.031 0.000 1.083 333 I CB 2.089 40.091 38.000 0.004 0.000 1.245 333 I HN 0.414 nan 8.210 nan 0.000 0.434 334 K N 5.233 125.581 120.400 -0.086 0.000 2.427 334 K HA 0.272 4.595 4.320 0.005 0.000 0.252 334 K C -1.357 175.181 176.600 -0.104 0.000 0.931 334 K CA -0.660 55.628 56.287 0.002 0.000 0.793 334 K CB 2.030 34.536 32.500 0.010 0.000 1.211 334 K HN 0.519 nan 8.250 nan 0.000 0.426 335 D N 4.620 125.016 120.400 -0.006 0.000 2.317 335 D HA 0.077 4.720 4.640 0.005 0.000 0.252 335 D C 0.901 177.193 176.300 -0.013 0.000 1.174 335 D CA -0.250 53.705 54.000 -0.074 0.000 0.866 335 D CB 1.219 42.059 40.800 0.067 0.000 1.127 335 D HN 0.425 nan 8.370 nan 0.000 0.467 336 L N 4.225 125.427 121.223 -0.036 0.000 2.376 336 L HA -0.026 4.317 4.340 0.005 0.000 0.219 336 L C 2.403 179.280 176.870 0.011 0.000 1.133 336 L CA 1.054 55.891 54.840 -0.006 0.000 0.816 336 L CB -0.338 41.717 42.059 -0.006 0.000 0.933 336 L HN 0.367 nan 8.230 nan 0.000 0.449 337 R N -1.203 119.307 120.500 0.017 0.000 2.064 337 R HA 0.024 4.367 4.340 0.005 0.000 0.221 337 R C 2.159 178.485 176.300 0.043 0.000 1.136 337 R CA 1.471 57.589 56.100 0.030 0.000 0.980 337 R CB -0.640 29.681 30.300 0.035 0.000 0.876 337 R HN 0.428 nan 8.270 nan 0.000 0.437 338 T N -3.060 111.531 114.554 0.061 0.000 3.051 338 T HA 0.193 4.546 4.350 0.005 0.000 0.255 338 T C 1.560 176.301 174.700 0.069 0.000 1.085 338 T CA 0.636 62.780 62.100 0.073 0.000 1.109 338 T CB 0.661 69.591 68.868 0.103 0.000 0.921 338 T HN 0.421 nan 8.240 nan 0.000 0.488 339 G N 0.903 109.745 108.800 0.071 0.000 2.179 339 G HA2 -0.250 3.713 3.960 0.005 0.000 0.260 339 G HA3 -0.250 3.713 3.960 0.005 0.000 0.260 339 G C 0.152 175.101 174.900 0.081 0.000 0.977 339 G CA 0.000 45.138 45.100 0.062 0.000 0.641 339 G HN 0.728 nan 8.290 nan 0.000 0.533 340 V N 1.396 121.383 119.914 0.120 0.000 2.599 340 V HA 0.421 4.544 4.120 0.005 0.000 0.300 340 V C 0.611 176.810 176.094 0.176 0.000 1.034 340 V CA 1.111 63.477 62.300 0.110 0.000 1.115 340 V CB 1.485 33.369 31.823 0.101 0.000 0.934 340 V HN 0.536 nan 8.190 nan 0.000 0.485 341 E N 3.249 123.496 120.200 0.079 0.000 2.317 341 E HA 0.646 5.000 4.350 0.005 0.000 0.270 341 E C -1.107 175.507 176.600 0.025 0.000 0.885 341 E CA -0.583 55.876 56.400 0.098 0.000 0.760 341 E CB 2.464 32.201 29.700 0.062 0.000 1.227 341 E HN 0.650 nan 8.360 nan 0.000 0.434 342 T N 1.632 116.222 114.554 0.060 0.000 2.916 342 T HA 0.408 4.761 4.350 0.005 0.000 0.305 342 T C -0.183 174.547 174.700 0.050 0.000 1.119 342 T CA -0.582 61.528 62.100 0.018 0.000 1.008 342 T CB 1.191 70.045 68.868 -0.024 0.000 1.129 342 T HN 0.429 nan 8.240 nan 0.000 0.480 343 R N 2.332 122.851 120.500 0.031 0.000 2.362 343 R HA 0.228 4.571 4.340 0.005 0.000 0.227 343 R C 0.337 176.661 176.300 0.041 0.000 0.905 343 R CA -0.171 55.950 56.100 0.035 0.000 1.067 343 R CB -0.372 29.941 30.300 0.022 0.000 1.078 343 R HN 0.436 nan 8.270 nan 0.000 0.516 344 N N 2.090 120.816 118.700 0.044 0.000 2.767 344 N HA -0.016 4.727 4.740 0.005 0.000 0.238 344 N C 0.828 176.386 175.510 0.079 0.000 1.083 344 N CA 0.142 53.221 53.050 0.049 0.000 0.964 344 N CB 0.856 39.364 38.487 0.036 0.000 1.252 344 N HN 0.132 nan 8.380 nan 0.000 0.512 345 T N -0.192 114.413 114.554 0.085 0.000 2.821 345 T HA -0.182 4.171 4.350 0.005 0.000 0.267 345 T C 1.471 176.243 174.700 0.120 0.000 1.046 345 T CA 1.022 63.195 62.100 0.121 0.000 1.139 345 T CB -0.106 68.827 68.868 0.107 0.000 0.871 345 T HN 0.481 nan 8.240 nan 0.000 0.454 346 Q N 1.118 120.968 119.800 0.084 0.000 2.096 346 Q HA -0.080 4.263 4.340 0.005 0.000 0.204 346 Q C 2.599 178.648 176.000 0.081 0.000 0.982 346 Q CA 1.615 57.463 55.803 0.074 0.000 0.850 346 Q CB -0.583 28.186 28.738 0.051 0.000 0.901 346 Q HN 0.696 nan 8.270 nan 0.000 0.422 347 A N 0.389 123.255 122.820 0.076 0.000 1.908 347 A HA -0.183 4.140 4.320 0.005 0.000 0.218 347 A C 2.207 179.855 177.584 0.106 0.000 1.181 347 A CA 1.940 54.022 52.037 0.075 0.000 0.627 347 A CB -1.141 17.894 19.000 0.058 0.000 0.818 347 A HN 0.464 nan 8.150 nan 0.000 0.445 348 V N -1.677 118.324 119.914 0.146 0.000 2.261 348 V HA -0.212 3.911 4.120 0.005 0.000 0.246 348 V C 2.280 178.474 176.094 0.168 0.000 1.047 348 V CA 1.986 64.410 62.300 0.207 0.000 1.015 348 V CB -1.186 30.830 31.823 0.322 0.000 0.642 348 V HN 0.446 nan 8.190 nan 0.000 0.446 349 L N 0.294 121.613 121.223 0.160 0.000 2.261 349 L HA -0.124 4.219 4.340 0.005 0.000 0.216 349 L C 1.940 178.850 176.870 0.067 0.000 1.114 349 L CA 1.662 56.568 54.840 0.111 0.000 0.777 349 L CB -0.753 41.378 42.059 0.121 0.000 0.910 349 L HN 0.383 nan 8.230 nan 0.000 0.440 350 D N -0.285 120.161 120.400 0.077 0.000 2.328 350 D HA 0.128 4.771 4.640 0.005 0.000 0.226 350 D C 1.476 177.823 176.300 0.078 0.000 1.066 350 D CA 0.908 54.947 54.000 0.064 0.000 0.861 350 D CB 0.730 41.563 40.800 0.056 0.000 0.912 350 D HN 0.370 nan 8.370 nan 0.000 0.521 351 G N -0.053 108.806 108.800 0.098 0.000 2.192 351 G HA2 -0.225 3.738 3.960 0.005 0.000 0.193 351 G HA3 -0.225 3.738 3.960 0.005 0.000 0.193 351 G C 0.394 175.435 174.900 0.235 0.000 0.999 351 G CA -0.224 44.977 45.100 0.167 0.000 0.659 351 G HN 0.186 nan 8.290 nan 0.000 0.503 352 S N 1.128 116.932 115.700 0.173 0.000 3.530 352 S HA 0.457 4.930 4.470 0.005 0.000 0.279 352 S C 1.439 176.155 174.600 0.194 0.000 1.280 352 S CA -0.123 58.179 58.200 0.170 0.000 0.946 352 S CB 0.126 63.387 63.200 0.101 0.000 1.501 352 S HN 0.402 nan 8.310 nan 0.000 0.498 353 L N 0.549 121.909 121.223 0.228 0.000 2.638 353 L HA 0.155 4.498 4.340 0.005 0.000 0.232 353 L C 1.360 178.323 176.870 0.154 0.000 1.099 353 L CA 0.033 54.967 54.840 0.156 0.000 0.883 353 L CB -0.089 41.823 42.059 -0.245 0.000 1.136 353 L HN 0.265 nan 8.230 nan 0.000 0.492 354 D N 1.176 121.706 120.400 0.217 0.000 2.158 354 D HA -0.241 4.402 4.640 0.005 0.000 0.197 354 D C 2.219 178.567 176.300 0.080 0.000 0.995 354 D CA 1.439 55.557 54.000 0.196 0.000 0.846 354 D CB -0.050 40.841 40.800 0.152 0.000 0.941 354 D HN 0.518 nan 8.370 nan 0.000 0.456 355 Q N -0.434 119.338 119.800 -0.046 0.000 2.135 355 Q HA -0.189 4.154 4.340 0.005 0.000 0.204 355 Q C 1.731 177.597 176.000 -0.223 0.000 0.981 355 Q CA 1.246 56.931 55.803 -0.197 0.000 0.856 355 Q CB -0.542 27.958 28.738 -0.398 0.000 0.902 355 Q HN 0.274 nan 8.270 nan 0.000 0.425 356 F N 0.943 120.919 119.950 0.043 0.000 2.220 356 F HA 0.141 4.671 4.527 0.005 0.000 0.290 356 F C 2.222 178.049 175.800 0.045 0.000 1.080 356 F CA 0.226 58.245 58.000 0.032 0.000 1.318 356 F CB -0.267 38.742 39.000 0.015 0.000 1.063 356 F HN -0.064 nan 8.300 nan 0.000 0.498 357 I N 0.189 120.909 120.570 0.251 0.000 2.208 357 I HA -0.277 3.896 4.170 0.005 0.000 0.245 357 I C 2.208 178.400 176.117 0.125 0.000 1.097 357 I CA 1.562 62.977 61.300 0.191 0.000 1.363 357 I CB -0.544 37.605 38.000 0.248 0.000 1.051 357 I HN 0.214 nan 8.210 nan 0.000 0.413 358 E N 0.957 121.212 120.200 0.092 0.000 2.085 358 E HA -0.234 4.119 4.350 0.005 0.000 0.194 358 E C 2.359 179.043 176.600 0.140 0.000 0.994 358 E CA 1.394 57.781 56.400 -0.022 0.000 0.801 358 E CB -0.203 29.524 29.700 0.045 0.000 0.743 358 E HN 0.531 nan 8.360 nan 0.000 0.453 359 A N 0.839 123.737 122.820 0.129 0.000 1.902 359 A HA -0.180 4.143 4.320 0.005 0.000 0.217 359 A C 2.338 179.991 177.584 0.115 0.000 1.181 359 A CA 1.644 53.755 52.037 0.123 0.000 0.623 359 A CB -0.421 18.642 19.000 0.105 0.000 0.818 359 A HN 0.117 nan 8.150 nan 0.000 0.443 360 S N -0.066 115.705 115.700 0.118 0.000 2.356 360 S HA -0.100 4.373 4.470 0.005 0.000 0.223 360 S C 1.842 176.488 174.600 0.076 0.000 1.032 360 S CA 1.498 59.756 58.200 0.096 0.000 1.005 360 S CB -0.473 62.787 63.200 0.101 0.000 0.867 360 S HN 0.508 nan 8.310 nan 0.000 0.449 361 L N 1.084 122.348 121.223 0.069 0.000 2.046 361 L HA -0.119 4.224 4.340 0.005 0.000 0.208 361 L C 2.400 179.310 176.870 0.067 0.000 1.077 361 L CA 1.258 56.127 54.840 0.048 0.000 0.747 361 L CB -0.440 41.609 42.059 -0.017 0.000 0.896 361 L HN 0.236 nan 8.230 nan 0.000 0.432 362 K N 0.019 120.492 120.400 0.123 0.000 2.209 362 K HA -0.102 4.221 4.320 0.005 0.000 0.204 362 K C 1.951 178.575 176.600 0.040 0.000 1.048 362 K CA 1.199 57.532 56.287 0.077 0.000 0.940 362 K CB -0.173 32.390 32.500 0.106 0.000 0.729 362 K HN 0.283 nan 8.250 nan 0.000 0.451 363 A N 0.345 123.197 122.820 0.052 0.000 2.238 363 A HA 0.163 4.486 4.320 0.005 0.000 0.208 363 A C 1.329 178.934 177.584 0.034 0.000 1.177 363 A CA 0.792 52.853 52.037 0.041 0.000 0.804 363 A CB -0.310 18.720 19.000 0.051 0.000 0.823 363 A HN 0.394 nan 8.150 nan 0.000 0.482 364 G N -1.061 107.759 108.800 0.032 0.000 2.147 364 G HA2 -0.215 3.748 3.960 0.005 0.000 0.244 364 G HA3 -0.215 3.748 3.960 0.005 0.000 0.244 364 G C 0.149 175.074 174.900 0.041 0.000 1.005 364 G CA 0.395 45.513 45.100 0.030 0.000 0.713 364 G HN 0.430 nan 8.290 nan 0.000 0.515 365 L N 0.000 121.251 121.223 0.047 0.000 2.949 365 L HA 0.000 4.343 4.340 0.005 0.000 0.249 365 L CA 0.000 54.872 54.840 0.053 0.000 0.813 365 L CB 0.000 42.093 42.059 0.058 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502