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 3ksz_1_R DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASS DATA SEQUENCE TTNSLAPVAK VLNDDFGLVE GLMTTINAYT GDQNTQDAPH RKGDKRRARA DATA SEQUENCE AAENIIPNST GAAKAIGKVI PEIDGKLDGG AQRVPVATGS LTELTVVLEK DATA SEQUENCE QDVTVEQVNE AMKNASNESF GYTEDEIVSS DVVGMTYGSL FDATQTRVMS DATA SEQUENCE VGDRQLVKVA AWYDNEMSYT AQLVRTLAYL AELS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 V N 3.054 122.937 119.914 -0.052 0.000 2.408 3 V HA 0.261 4.372 4.120 -0.015 0.000 0.267 3 V C 0.012 176.062 176.094 -0.073 0.000 1.047 3 V CA -0.440 61.823 62.300 -0.060 0.000 0.937 3 V CB 1.101 32.887 31.823 -0.062 0.000 0.999 3 V HN 0.645 nan 8.190 nan 0.000 0.472 4 K N 4.707 125.060 120.400 -0.078 0.000 2.310 4 K HA 0.406 4.717 4.320 -0.015 0.000 0.290 4 K C -0.605 175.913 176.600 -0.137 0.000 1.077 4 K CA -0.165 56.066 56.287 -0.094 0.000 0.922 4 K CB 1.470 33.921 32.500 -0.081 0.000 1.057 4 K HN 0.409 nan 8.250 nan 0.000 0.479 5 V N 1.930 121.760 119.914 -0.141 0.000 2.581 5 V HA 0.560 4.671 4.120 -0.015 0.000 0.303 5 V C -0.117 175.842 176.094 -0.224 0.000 1.041 5 V CA -0.947 61.249 62.300 -0.174 0.000 0.907 5 V CB 1.738 33.490 31.823 -0.118 0.000 0.994 5 V HN 0.821 nan 8.190 nan 0.000 0.442 6 A N 5.264 127.865 122.820 -0.365 0.000 2.355 6 A HA 0.861 5.172 4.320 -0.015 0.000 0.317 6 A C -0.834 176.590 177.584 -0.266 0.000 1.094 6 A CA -0.564 51.202 52.037 -0.451 0.000 0.764 6 A CB 0.902 19.174 19.000 -1.213 0.000 1.230 6 A HN 0.755 nan 8.150 nan 0.000 0.448 7 I N 2.351 122.899 120.570 -0.036 0.000 2.312 7 I HA 0.183 4.344 4.170 -0.015 0.000 0.290 7 I C -0.212 176.019 176.117 0.191 0.000 1.008 7 I CA -0.507 60.861 61.300 0.112 0.000 1.226 7 I CB 1.398 39.580 38.000 0.303 0.000 1.371 7 I HN 0.642 nan 8.210 nan 0.000 0.468 8 N N 5.032 123.833 118.700 0.168 0.000 2.439 8 N HA 0.508 5.238 4.740 -0.015 0.000 0.249 8 N C -0.123 175.558 175.510 0.284 0.000 1.003 8 N CA 0.301 53.514 53.050 0.271 0.000 0.942 8 N CB 1.065 39.715 38.487 0.271 0.000 1.115 8 N HN 0.822 nan 8.380 nan 0.000 0.505 9 G N 3.084 112.073 108.800 0.317 0.000 2.897 9 G HA2 -0.217 3.733 3.960 -0.015 0.000 0.436 9 G HA3 -0.217 3.733 3.960 -0.015 0.000 0.436 9 G C -0.499 174.613 174.900 0.353 0.000 1.079 9 G CA -0.757 44.531 45.100 0.315 0.000 1.090 9 G HN 0.508 nan 8.290 nan 0.000 0.480 10 F N 3.468 123.506 119.950 0.146 0.000 2.913 10 F HA 0.471 4.987 4.527 -0.018 0.000 0.306 10 F C 1.382 177.232 175.800 0.084 0.000 1.205 10 F CA -0.113 57.952 58.000 0.109 0.000 1.359 10 F CB -0.205 38.846 39.000 0.085 0.000 1.260 10 F HN 0.599 nan 8.300 nan 0.000 0.545 11 G N 0.775 109.636 108.800 0.101 0.000 2.624 11 G HA2 0.079 4.030 3.960 -0.015 0.000 0.217 11 G HA3 0.079 4.030 3.960 -0.015 0.000 0.217 11 G C 1.258 176.123 174.900 -0.058 0.000 1.506 11 G CA -0.310 44.810 45.100 0.033 0.000 1.072 11 G HN 0.121 nan 8.290 nan 0.000 0.568 12 R N -0.759 119.734 120.500 -0.013 0.000 2.082 12 R HA -0.062 4.269 4.340 -0.015 0.000 0.234 12 R C 2.512 178.805 176.300 -0.011 0.000 1.136 12 R CA 0.890 56.976 56.100 -0.024 0.000 0.935 12 R CB -1.084 29.217 30.300 0.002 0.000 0.842 12 R HN 0.403 nan 8.270 nan 0.000 0.430 13 I N 0.241 120.836 120.570 0.042 0.000 2.226 13 I HA -0.122 4.039 4.170 -0.015 0.000 0.245 13 I C 2.448 178.610 176.117 0.076 0.000 1.100 13 I CA 1.521 62.878 61.300 0.095 0.000 1.374 13 I CB -1.915 36.181 38.000 0.160 0.000 1.057 13 I HN 0.233 nan 8.210 nan 0.000 0.413 14 G N 0.989 109.826 108.800 0.062 0.000 2.459 14 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.217 14 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.217 14 G C 1.905 176.763 174.900 -0.071 0.000 1.183 14 G CA 0.479 45.635 45.100 0.092 0.000 0.776 14 G HN 0.322 nan 8.290 nan 0.000 0.552 15 R N -0.226 120.023 120.500 -0.418 0.000 2.092 15 R HA 0.116 4.447 4.340 -0.015 0.000 0.231 15 R C 2.657 178.875 176.300 -0.137 0.000 1.119 15 R CA 0.795 56.506 56.100 -0.649 0.000 0.970 15 R CB -0.422 29.414 30.300 -0.774 0.000 0.864 15 R HN 0.343 nan 8.270 nan 0.000 0.440 16 L N 0.110 121.302 121.223 -0.051 0.000 2.109 16 L HA -0.067 4.264 4.340 -0.015 0.000 0.207 16 L C 2.719 179.640 176.870 0.085 0.000 1.086 16 L CA 0.950 55.813 54.840 0.038 0.000 0.760 16 L CB -0.659 41.422 42.059 0.037 0.000 0.910 16 L HN 0.197 nan 8.230 nan 0.000 0.437 17 A N 0.341 123.215 122.820 0.090 0.000 1.892 17 A HA -0.301 4.010 4.320 -0.015 0.000 0.218 17 A C 2.215 179.879 177.584 0.134 0.000 1.188 17 A CA 1.821 53.916 52.037 0.095 0.000 0.631 17 A CB -0.958 18.106 19.000 0.108 0.000 0.822 17 A HN 0.405 nan 8.150 nan 0.000 0.447 18 F N 0.435 120.435 119.950 0.084 0.000 2.095 18 F HA -0.228 4.292 4.527 -0.011 0.000 0.298 18 F C 2.507 178.383 175.800 0.127 0.000 1.104 18 F CA 2.171 60.260 58.000 0.148 0.000 1.232 18 F CB -0.162 39.015 39.000 0.295 0.000 0.987 18 F HN 0.123 nan 8.300 nan 0.000 0.475 19 R N -0.419 120.288 120.500 0.344 0.000 2.081 19 R HA -0.197 4.134 4.340 -0.015 0.000 0.235 19 R C 2.315 178.696 176.300 0.135 0.000 1.131 19 R CA 1.646 57.943 56.100 0.328 0.000 0.960 19 R CB -0.421 30.059 30.300 0.300 0.000 0.856 19 R HN 0.152 nan 8.270 nan 0.000 0.436 20 R N 1.188 121.728 120.500 0.066 0.000 2.092 20 R HA -0.003 4.327 4.340 -0.015 0.000 0.231 20 R C 1.906 178.181 176.300 -0.041 0.000 1.119 20 R CA 1.244 57.347 56.100 0.004 0.000 0.970 20 R CB -0.396 29.899 30.300 -0.008 0.000 0.864 20 R HN 0.191 nan 8.270 nan 0.000 0.440 21 I N 0.841 121.368 120.570 -0.072 0.000 2.454 21 I HA -0.283 3.878 4.170 -0.015 0.000 0.254 21 I C 1.766 177.802 176.117 -0.135 0.000 1.156 21 I CA 0.928 62.153 61.300 -0.125 0.000 1.433 21 I CB -0.231 37.664 38.000 -0.175 0.000 1.082 21 I HN 0.248 nan 8.210 nan 0.000 0.432 22 Q N 0.660 120.386 119.800 -0.123 0.000 2.124 22 Q HA -0.228 4.103 4.340 -0.015 0.000 0.202 22 Q C 1.821 177.795 176.000 -0.044 0.000 0.977 22 Q CA 1.489 57.254 55.803 -0.064 0.000 0.850 22 Q CB -0.448 28.327 28.738 0.061 0.000 0.901 22 Q HN 0.600 nan 8.270 nan 0.000 0.429 23 E N 0.073 120.248 120.200 -0.042 0.000 2.427 23 E HA 0.015 4.356 4.350 -0.015 0.000 0.196 23 E C -0.229 176.337 176.600 -0.057 0.000 1.028 23 E CA 0.022 56.393 56.400 -0.049 0.000 0.864 23 E CB 0.540 30.211 29.700 -0.049 0.000 0.813 23 E HN -0.033 nan 8.360 nan 0.000 0.514 24 V N 2.288 122.162 119.914 -0.066 0.000 2.334 24 V HA 0.059 4.170 4.120 -0.015 0.000 0.281 24 V C 0.085 176.140 176.094 -0.065 0.000 1.016 24 V CA -0.702 61.556 62.300 -0.069 0.000 0.832 24 V CB 1.425 33.198 31.823 -0.083 0.000 0.999 24 V HN 0.100 nan 8.190 nan 0.000 0.439 25 E N 3.230 123.398 120.200 -0.053 0.000 2.452 25 E HA 0.207 4.548 4.350 -0.015 0.000 0.261 25 E C 1.276 177.847 176.600 -0.049 0.000 0.987 25 E CA 1.198 57.570 56.400 -0.046 0.000 0.926 25 E CB 0.692 30.370 29.700 -0.036 0.000 0.934 25 E HN 1.053 nan 8.360 nan 0.000 0.452 26 G N 3.487 112.259 108.800 -0.047 0.000 2.195 26 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.246 26 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.246 26 G C 0.059 174.926 174.900 -0.056 0.000 0.984 26 G CA 0.276 45.348 45.100 -0.046 0.000 0.633 26 G HN 0.450 nan 8.290 nan 0.000 0.525 27 L N 0.564 121.747 121.223 -0.067 0.000 2.322 27 L HA 0.733 5.064 4.340 -0.015 0.000 0.281 27 L C 0.001 176.815 176.870 -0.093 0.000 1.014 27 L CA -0.680 54.112 54.840 -0.080 0.000 0.815 27 L CB 2.017 44.023 42.059 -0.088 0.000 1.247 27 L HN 0.219 nan 8.230 nan 0.000 0.421 28 E N 2.392 122.537 120.200 -0.092 0.000 2.241 28 E HA 0.343 4.684 4.350 -0.015 0.000 0.263 28 E C -1.451 175.087 176.600 -0.102 0.000 0.882 28 E CA -0.687 55.654 56.400 -0.098 0.000 0.769 28 E CB 2.270 31.928 29.700 -0.069 0.000 1.185 28 E HN 0.283 nan 8.360 nan 0.000 0.415 29 V N 5.674 125.512 119.914 -0.127 0.000 2.427 29 V HA 0.018 4.129 4.120 -0.015 0.000 0.268 29 V C 1.224 177.309 176.094 -0.015 0.000 1.046 29 V CA 0.092 62.357 62.300 -0.060 0.000 0.970 29 V CB 0.810 32.626 31.823 -0.011 0.000 1.001 29 V HN 0.690 nan 8.190 nan 0.000 0.476 30 V N 2.313 122.207 119.914 -0.033 0.000 3.565 30 V HA 0.723 4.834 4.120 -0.015 0.000 0.260 30 V C 0.639 176.733 176.094 0.000 0.000 1.231 30 V CA 0.797 63.083 62.300 -0.022 0.000 1.100 30 V CB 0.214 32.023 31.823 -0.023 0.000 0.807 30 V HN 0.865 nan 8.190 nan 0.000 0.454 31 A N 0.332 123.161 122.820 0.015 0.000 2.594 31 A HA 0.830 5.141 4.320 -0.015 0.000 0.295 31 A C -0.902 176.739 177.584 0.096 0.000 1.071 31 A CA 0.042 52.147 52.037 0.113 0.000 0.685 31 A CB 2.044 21.262 19.000 0.364 0.000 1.285 31 A HN 1.457 nan 8.150 nan 0.000 0.405 32 V N -0.485 119.495 119.914 0.109 0.000 2.876 32 V HA 0.910 5.021 4.120 -0.015 0.000 0.312 32 V C -0.882 175.374 176.094 0.270 0.000 1.085 32 V CA -0.861 61.490 62.300 0.084 0.000 0.945 32 V CB 1.891 33.506 31.823 -0.346 0.000 1.017 32 V HN 1.044 nan 8.190 nan 0.000 0.428 33 N N 2.196 121.084 118.700 0.313 0.000 2.296 33 N HA 0.623 5.354 4.740 -0.015 0.000 0.294 33 N C -1.100 174.561 175.510 0.252 0.000 1.033 33 N CA -0.343 52.900 53.050 0.321 0.000 0.839 33 N CB 2.229 40.930 38.487 0.355 0.000 1.395 33 N HN 1.065 nan 8.380 nan 0.000 0.479 34 D N 1.955 122.478 120.400 0.204 0.000 3.158 34 D HA 0.353 4.984 4.640 -0.015 0.000 0.314 34 D C -0.785 175.600 176.300 0.141 0.000 1.308 34 D CA -0.287 53.829 54.000 0.193 0.000 1.001 34 D CB 0.975 41.904 40.800 0.215 0.000 1.389 34 D HN 0.418 nan 8.370 nan 0.000 0.595 35 L N 1.106 122.401 121.223 0.120 0.000 3.209 35 L HA 0.299 4.630 4.340 -0.015 0.000 0.279 35 L C 0.226 177.134 176.870 0.064 0.000 1.301 35 L CA 0.095 54.983 54.840 0.080 0.000 1.004 35 L CB 1.131 43.227 42.059 0.062 0.000 1.402 35 L HN 0.196 nan 8.230 nan 0.000 0.577 36 T N -1.453 113.141 114.554 0.067 0.000 2.731 36 T HA 0.296 4.637 4.350 -0.015 0.000 0.300 36 T C -1.577 173.148 174.700 0.040 0.000 1.283 36 T CA -0.576 61.555 62.100 0.051 0.000 1.005 36 T CB 1.722 70.626 68.868 0.060 0.000 1.420 36 T HN 0.362 nan 8.240 nan 0.000 0.503 37 D N 0.383 120.799 120.400 0.026 0.000 2.398 37 D HA 0.296 4.927 4.640 -0.015 0.000 0.247 37 D C 0.676 176.988 176.300 0.020 0.000 1.227 37 D CA -0.292 53.718 54.000 0.016 0.000 0.980 37 D CB 0.374 41.178 40.800 0.006 0.000 1.106 37 D HN 0.346 nan 8.370 nan 0.000 0.493 38 D N -0.745 119.665 120.400 0.017 0.000 2.117 38 D HA -0.148 4.483 4.640 -0.015 0.000 0.198 38 D C 1.320 177.624 176.300 0.008 0.000 0.982 38 D CA 1.142 55.164 54.000 0.036 0.000 0.828 38 D CB -0.340 40.488 40.800 0.046 0.000 0.967 38 D HN 0.593 nan 8.370 nan 0.000 0.464 39 D N -0.410 119.993 120.400 0.005 0.000 2.133 39 D HA -0.190 4.441 4.640 -0.015 0.000 0.195 39 D C 1.975 178.279 176.300 0.006 0.000 0.997 39 D CA 1.035 55.035 54.000 0.001 0.000 0.840 39 D CB 0.022 40.818 40.800 -0.007 0.000 0.947 39 D HN -0.029 nan 8.370 nan 0.000 0.452 40 M N -0.231 119.373 119.600 0.006 0.000 2.059 40 M HA -0.068 4.403 4.480 -0.015 0.000 0.259 40 M C 1.857 178.180 176.300 0.039 0.000 1.072 40 M CA 1.480 56.799 55.300 0.032 0.000 1.117 40 M CB -0.479 32.140 32.600 0.031 0.000 1.320 40 M HN 0.125 nan 8.290 nan 0.000 0.408 41 L N -0.387 120.834 121.223 -0.003 0.000 1.990 41 L HA -0.246 4.085 4.340 -0.015 0.000 0.213 41 L C 2.571 179.287 176.870 -0.258 0.000 1.072 41 L CA 1.547 56.365 54.840 -0.038 0.000 0.755 41 L CB -1.400 40.608 42.059 -0.086 0.000 0.889 41 L HN 0.480 nan 8.230 nan 0.000 0.432 42 A N -0.649 121.912 122.820 -0.432 0.000 1.883 42 A HA -0.320 3.991 4.320 -0.015 0.000 0.217 42 A C 2.097 179.542 177.584 -0.233 0.000 1.186 42 A CA 2.128 53.847 52.037 -0.530 0.000 0.624 42 A CB -0.987 17.809 19.000 -0.340 0.000 0.822 42 A HN 0.544 nan 8.150 nan 0.000 0.444 43 H N -0.173 118.818 119.070 -0.131 0.000 2.319 43 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 43 H C 1.688 177.030 175.328 0.023 0.000 1.097 43 H CA 2.124 58.179 56.048 0.013 0.000 1.285 43 H CB -0.244 29.554 29.762 0.061 0.000 1.368 43 H HN 0.371 nan 8.280 nan 0.000 0.495 44 L N -0.345 120.901 121.223 0.039 0.000 2.376 44 L HA -0.079 4.252 4.340 -0.015 0.000 0.219 44 L C 2.140 178.919 176.870 -0.151 0.000 1.133 44 L CA 0.307 55.134 54.840 -0.022 0.000 0.816 44 L CB -0.154 41.915 42.059 0.018 0.000 0.933 44 L HN 0.319 nan 8.230 nan 0.000 0.449 45 L N -0.068 121.009 121.223 -0.244 0.000 2.095 45 L HA -0.114 4.217 4.340 -0.015 0.000 0.204 45 L C 2.441 179.122 176.870 -0.315 0.000 1.080 45 L CA 1.688 56.321 54.840 -0.346 0.000 0.759 45 L CB -0.408 41.351 42.059 -0.499 0.000 0.914 45 L HN 0.030 nan 8.230 nan 0.000 0.439 46 K N -1.340 118.838 120.400 -0.372 0.000 2.026 46 K HA -0.143 4.168 4.320 -0.015 0.000 0.208 46 K C -0.348 175.931 176.600 -0.535 0.000 1.048 46 K CA 1.275 57.281 56.287 -0.469 0.000 0.929 46 K CB -0.128 31.941 32.500 -0.719 0.000 0.713 46 K HN 0.252 nan 8.250 nan 0.000 0.439 47 Y N 0.278 120.459 120.300 -0.198 0.000 2.341 47 Y HA 0.328 4.869 4.550 -0.015 0.000 0.337 47 Y C -0.689 175.144 175.900 -0.112 0.000 1.014 47 Y CA -1.385 56.614 58.100 -0.169 0.000 1.111 47 Y CB 1.660 39.940 38.460 -0.299 0.000 1.194 47 Y HN -0.035 nan 8.280 nan 0.000 0.462 48 D N 1.364 121.819 120.400 0.093 0.000 2.736 48 D HA 0.163 4.794 4.640 -0.015 0.000 0.243 48 D C 0.289 176.615 176.300 0.045 0.000 1.304 48 D CA -0.152 53.873 54.000 0.043 0.000 0.934 48 D CB 2.041 42.852 40.800 0.018 0.000 1.382 48 D HN 0.600 nan 8.370 nan 0.000 0.571 49 T N 2.834 117.409 114.554 0.035 0.000 2.635 49 T HA -0.134 4.207 4.350 -0.015 0.000 0.267 49 T C 1.747 176.455 174.700 0.015 0.000 1.040 49 T CA 1.245 63.362 62.100 0.028 0.000 1.156 49 T CB 0.110 68.994 68.868 0.026 0.000 0.863 49 T HN 0.450 nan 8.240 nan 0.000 0.430 50 M N 0.150 119.751 119.600 0.002 0.000 2.534 50 M HA 0.214 4.685 4.480 -0.015 0.000 0.263 50 M C 1.887 178.182 176.300 -0.007 0.000 1.152 50 M CA 0.829 56.122 55.300 -0.012 0.000 1.145 50 M CB -0.411 32.168 32.600 -0.034 0.000 1.333 50 M HN 0.140 nan 8.290 nan 0.000 0.477 51 Q N 0.358 120.158 119.800 0.001 0.000 2.384 51 Q HA 0.335 4.666 4.340 -0.015 0.000 0.207 51 Q C 0.774 176.781 176.000 0.012 0.000 0.904 51 Q CA 0.574 56.380 55.803 0.005 0.000 0.933 51 Q CB 0.724 29.468 28.738 0.011 0.000 1.077 51 Q HN 0.563 nan 8.270 nan 0.000 0.522 52 G N 1.740 110.552 108.800 0.020 0.000 2.712 52 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.683 52 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.683 52 G C -0.882 174.040 174.900 0.035 0.000 1.320 52 G CA -0.871 44.244 45.100 0.025 0.000 0.847 52 G HN 0.192 nan 8.290 nan 0.000 0.553 53 R N -0.704 119.815 120.500 0.031 0.000 2.623 53 R HA 0.312 4.643 4.340 -0.015 0.000 0.271 53 R C 0.371 176.680 176.300 0.015 0.000 1.043 53 R CA -0.208 55.896 56.100 0.007 0.000 1.083 53 R CB 0.434 30.733 30.300 -0.002 0.000 0.974 53 R HN 0.463 nan 8.270 nan 0.000 0.436 54 F N 1.786 121.649 119.950 -0.144 0.000 2.538 54 F HA -0.079 4.440 4.527 -0.014 0.000 0.371 54 F C 1.805 177.556 175.800 -0.081 0.000 1.087 54 F CA 0.630 58.572 58.000 -0.096 0.000 1.250 54 F CB 1.117 40.054 39.000 -0.104 0.000 1.110 54 F HN 0.633 nan 8.300 nan 0.000 0.570 55 T N 3.588 117.714 114.554 -0.713 0.000 2.701 55 T HA 0.083 4.424 4.350 -0.015 0.000 0.263 55 T C 1.257 175.725 174.700 -0.386 0.000 1.040 55 T CA 1.030 62.845 62.100 -0.474 0.000 1.147 55 T CB -0.960 67.647 68.868 -0.435 0.000 0.865 55 T HN 0.726 nan 8.240 nan 0.000 0.426 56 G N 0.435 108.858 108.800 -0.628 0.000 2.647 56 G HA2 0.288 4.239 3.960 -0.015 0.000 0.271 56 G HA3 0.288 4.239 3.960 -0.015 0.000 0.271 56 G C -0.516 174.514 174.900 0.217 0.000 1.300 56 G CA -0.559 44.505 45.100 -0.060 0.000 0.997 56 G HN 0.603 nan 8.290 nan 0.000 0.533 57 E N -1.426 118.903 120.200 0.215 0.000 2.249 57 E HA 0.436 4.777 4.350 -0.015 0.000 0.280 57 E C -0.948 175.767 176.600 0.192 0.000 1.016 57 E CA -0.399 56.100 56.400 0.165 0.000 0.830 57 E CB 1.482 31.243 29.700 0.102 0.000 1.081 57 E HN 0.084 nan 8.360 nan 0.000 0.395 58 V N 4.004 123.983 119.914 0.109 0.000 2.531 58 V HA 0.372 4.483 4.120 -0.015 0.000 0.301 58 V C -0.441 175.680 176.094 0.045 0.000 1.034 58 V CA -0.702 61.629 62.300 0.051 0.000 0.865 58 V CB 1.721 33.488 31.823 -0.094 0.000 0.995 58 V HN 0.700 nan 8.190 nan 0.000 0.424 59 E N 3.202 123.451 120.200 0.082 0.000 2.292 59 E HA 0.590 4.931 4.350 -0.015 0.000 0.272 59 E C -1.647 175.017 176.600 0.106 0.000 0.881 59 E CA -0.607 55.839 56.400 0.076 0.000 0.754 59 E CB 2.568 32.309 29.700 0.069 0.000 1.201 59 E HN 0.451 nan 8.360 nan 0.000 0.425 60 V N 4.575 124.537 119.914 0.080 0.000 2.555 60 V HA 0.222 4.333 4.120 -0.015 0.000 0.286 60 V C 0.696 176.828 176.094 0.065 0.000 1.044 60 V CA -0.142 62.213 62.300 0.093 0.000 1.026 60 V CB 0.624 32.481 31.823 0.057 0.000 0.981 60 V HN 0.542 nan 8.190 nan 0.000 0.480 61 V N 1.786 121.734 119.914 0.056 0.000 3.221 61 V HA 0.612 4.723 4.120 -0.015 0.000 0.305 61 V C 0.773 176.863 176.094 -0.007 0.000 1.263 61 V CA -0.166 62.142 62.300 0.014 0.000 1.048 61 V CB 1.660 33.481 31.823 -0.003 0.000 1.203 61 V HN 0.609 nan 8.190 nan 0.000 0.476 62 D N 0.393 120.777 120.400 -0.028 0.000 2.162 62 D HA 0.093 4.723 4.640 -0.015 0.000 0.205 62 D C 2.006 178.252 176.300 -0.089 0.000 0.964 62 D CA 1.834 55.806 54.000 -0.045 0.000 0.847 62 D CB -0.434 40.344 40.800 -0.037 0.000 0.988 62 D HN 0.857 nan 8.370 nan 0.000 0.480 63 G N -0.722 108.016 108.800 -0.103 0.000 2.547 63 G HA2 0.016 3.967 3.960 -0.015 0.000 0.221 63 G HA3 0.016 3.967 3.960 -0.015 0.000 0.221 63 G C 1.040 175.792 174.900 -0.247 0.000 1.140 63 G CA 1.667 46.665 45.100 -0.169 0.000 0.760 63 G HN 0.678 nan 8.290 nan 0.000 0.583 64 G N -1.131 107.559 108.800 -0.183 0.000 2.229 64 G HA2 0.438 4.389 3.960 -0.015 0.000 0.089 64 G HA3 0.438 4.389 3.960 -0.015 0.000 0.089 64 G C -0.517 174.385 174.900 0.004 0.000 0.832 64 G CA 0.026 45.020 45.100 -0.177 0.000 1.234 64 G HN 1.010 nan 8.290 nan 0.000 0.466 65 F N -0.756 119.121 119.950 -0.122 0.000 2.711 65 F HA 0.918 5.437 4.527 -0.014 0.000 0.313 65 F C -0.784 174.982 175.800 -0.058 0.000 1.141 65 F CA -1.423 56.522 58.000 -0.092 0.000 0.941 65 F CB 1.790 40.717 39.000 -0.121 0.000 1.349 65 F HN 0.474 nan 8.300 nan 0.000 0.464 66 R N 1.336 121.948 120.500 0.186 0.000 2.480 66 R HA 0.800 5.131 4.340 -0.015 0.000 0.306 66 R C -2.161 174.254 176.300 0.192 0.000 0.958 66 R CA -0.754 55.413 56.100 0.112 0.000 0.861 66 R CB 2.001 32.345 30.300 0.073 0.000 1.171 66 R HN 0.724 nan 8.270 nan 0.000 0.445 67 V N 4.906 124.943 119.914 0.205 0.000 2.407 67 V HA 0.248 4.359 4.120 -0.015 0.000 0.291 67 V C -0.134 176.096 176.094 0.226 0.000 1.018 67 V CA -1.006 61.450 62.300 0.260 0.000 0.842 67 V CB 1.358 33.412 31.823 0.386 0.000 0.996 67 V HN 1.035 nan 8.190 nan 0.000 0.426 68 N N 4.196 123.024 118.700 0.213 0.000 2.699 68 N HA -0.250 4.481 4.740 -0.015 0.000 0.256 68 N C 1.261 176.830 175.510 0.100 0.000 0.993 68 N CA 0.797 53.935 53.050 0.146 0.000 0.759 68 N CB -0.715 37.861 38.487 0.149 0.000 0.906 68 N HN 1.397 nan 8.380 nan 0.000 0.541 69 G N -1.102 107.750 108.800 0.086 0.000 2.347 69 G HA2 -0.388 3.563 3.960 -0.015 0.000 0.247 69 G HA3 -0.388 3.563 3.960 -0.015 0.000 0.247 69 G C 0.181 175.110 174.900 0.048 0.000 1.037 69 G CA 0.539 45.674 45.100 0.057 0.000 0.622 69 G HN 0.355 nan 8.290 nan 0.000 0.521 70 K N 1.845 122.282 120.400 0.062 0.000 2.297 70 K HA 0.277 4.588 4.320 -0.015 0.000 0.286 70 K C 0.392 177.005 176.600 0.022 0.000 1.053 70 K CA -0.288 56.023 56.287 0.040 0.000 0.940 70 K CB 1.151 33.679 32.500 0.046 0.000 1.019 70 K HN 0.576 nan 8.250 nan 0.000 0.475 71 E N 2.219 122.408 120.200 -0.019 0.000 2.366 71 E HA 0.141 4.482 4.350 -0.015 0.000 0.266 71 E C -1.055 175.462 176.600 -0.138 0.000 1.051 71 E CA -0.392 55.962 56.400 -0.076 0.000 0.884 71 E CB 0.928 30.587 29.700 -0.068 0.000 1.006 71 E HN 0.111 nan 8.360 nan 0.000 0.417 72 V N 5.636 125.361 119.914 -0.314 0.000 2.447 72 V HA 0.202 4.313 4.120 -0.015 0.000 0.292 72 V C -0.237 175.540 176.094 -0.529 0.000 1.021 72 V CA -1.043 60.990 62.300 -0.446 0.000 0.850 72 V CB 1.538 32.909 31.823 -0.753 0.000 1.005 72 V HN 0.595 nan 8.190 nan 0.000 0.426 73 K N 2.868 123.096 120.400 -0.286 0.000 2.382 73 K HA 0.461 4.772 4.320 -0.015 0.000 0.275 73 K C 0.350 176.721 176.600 -0.380 0.000 1.009 73 K CA 0.095 56.205 56.287 -0.295 0.000 0.970 73 K CB 1.458 33.929 32.500 -0.048 0.000 0.934 73 K HN 0.858 nan 8.250 nan 0.000 0.479 74 S N 2.057 117.392 115.700 -0.608 0.000 2.541 74 S HA 0.759 5.219 4.470 -0.015 0.000 0.280 74 S C -0.927 173.251 174.600 -0.702 0.000 1.112 74 S CA -0.858 57.087 58.200 -0.425 0.000 0.925 74 S CB 0.796 63.875 63.200 -0.202 0.000 1.067 74 S HN 0.376 nan 8.310 nan 0.000 0.479 75 F N 0.581 120.541 119.950 0.016 0.000 2.640 75 F HA 0.737 5.256 4.527 -0.013 0.000 0.324 75 F C 0.891 176.700 175.800 0.016 0.000 1.077 75 F CA -0.948 57.055 58.000 0.004 0.000 0.965 75 F CB 2.507 41.493 39.000 -0.023 0.000 1.351 75 F HN 0.599 nan 8.300 nan 0.000 0.487 76 S N 0.700 116.522 115.700 0.203 0.000 2.526 76 S HA 0.214 4.675 4.470 -0.015 0.000 0.220 76 S C -1.203 173.448 174.600 0.085 0.000 1.159 76 S CA -0.195 58.071 58.200 0.111 0.000 1.196 76 S CB -0.271 62.968 63.200 0.065 0.000 1.225 76 S HN 0.543 nan 8.310 nan 0.000 0.432 77 E N 1.731 121.981 120.200 0.084 0.000 2.235 77 E HA 0.497 4.838 4.350 -0.015 0.000 0.252 77 E C -2.304 174.310 176.600 0.022 0.000 0.886 77 E CA -1.997 54.417 56.400 0.023 0.000 0.767 77 E CB 1.382 31.059 29.700 -0.038 0.000 1.205 77 E HN 0.036 nan 8.360 nan 0.000 0.421 78 P HA -0.008 nan 4.420 nan 0.000 0.221 78 P C -0.381 176.957 177.300 0.064 0.000 1.150 78 P CA 0.739 63.856 63.100 0.027 0.000 0.800 78 P CB 0.255 31.942 31.700 -0.021 0.000 0.787 79 D N -0.699 119.713 120.400 0.020 0.000 2.412 79 D HA 0.355 4.986 4.640 -0.015 0.000 0.224 79 D C 1.135 177.402 176.300 -0.055 0.000 1.093 79 D CA -0.592 53.424 54.000 0.027 0.000 0.850 79 D CB 0.859 41.650 40.800 -0.014 0.000 1.046 79 D HN -0.132 nan 8.370 nan 0.000 0.507 80 A N 2.982 125.761 122.820 -0.068 0.000 1.978 80 A HA -0.172 4.139 4.320 -0.015 0.000 0.220 80 A C 2.034 179.416 177.584 -0.337 0.000 1.170 80 A CA 1.866 53.702 52.037 -0.334 0.000 0.636 80 A CB -0.617 17.841 19.000 -0.903 0.000 0.810 80 A HN 0.624 nan 8.150 nan 0.000 0.448 81 S N -0.866 114.707 115.700 -0.212 0.000 2.507 81 S HA -0.037 4.424 4.470 -0.015 0.000 0.235 81 S C 1.388 175.870 174.600 -0.198 0.000 0.988 81 S CA 1.060 59.157 58.200 -0.171 0.000 0.944 81 S CB -0.065 63.082 63.200 -0.088 0.000 0.762 81 S HN 0.447 nan 8.310 nan 0.000 0.526 82 K N 0.765 121.027 120.400 -0.231 0.000 2.404 82 K HA 0.374 4.684 4.320 -0.015 0.000 0.194 82 K C 0.262 176.630 176.600 -0.388 0.000 1.023 82 K CA -0.107 56.036 56.287 -0.239 0.000 1.094 82 K CB -0.232 32.167 32.500 -0.168 0.000 0.841 82 K HN 0.441 nan 8.250 nan 0.000 0.523 83 L N 3.274 124.128 121.223 -0.616 0.000 2.426 83 L HA 0.075 4.406 4.340 -0.015 0.000 0.271 83 L C -1.675 174.642 176.870 -0.920 0.000 1.169 83 L CA -1.348 52.848 54.840 -1.073 0.000 0.836 83 L CB 0.296 41.226 42.059 -1.882 0.000 1.112 83 L HN -0.118 nan 8.230 nan 0.000 0.465 84 P HA 0.017 nan 4.420 nan 0.000 0.214 84 P C 0.429 177.703 177.300 -0.044 0.000 1.807 84 P CA 0.017 62.899 63.100 -0.363 0.000 0.921 84 P CB -0.220 31.299 31.700 -0.302 0.000 1.835 85 W N 0.856 122.069 121.300 -0.146 0.000 2.381 85 W HA -0.115 4.535 4.660 -0.016 0.000 0.301 85 W C 2.390 178.875 176.519 -0.057 0.000 1.205 85 W CA 0.240 57.530 57.345 -0.092 0.000 1.285 85 W CB -0.297 29.131 29.460 -0.055 0.000 1.133 85 W HN 0.121 nan 8.180 nan 0.000 0.521 86 K N 1.224 121.734 120.400 0.183 0.000 2.044 86 K HA -0.247 4.064 4.320 -0.015 0.000 0.210 86 K C 0.969 177.612 176.600 0.071 0.000 1.049 86 K CA 2.416 58.760 56.287 0.096 0.000 0.927 86 K CB -0.345 32.186 32.500 0.052 0.000 0.713 86 K HN 0.077 nan 8.250 nan 0.000 0.443 87 D N 0.158 120.596 120.400 0.063 0.000 2.317 87 D HA -0.045 4.585 4.640 -0.015 0.000 0.211 87 D C 1.132 177.472 176.300 0.067 0.000 0.966 87 D CA 0.737 54.767 54.000 0.051 0.000 0.876 87 D CB 0.216 41.038 40.800 0.037 0.000 0.927 87 D HN 0.241 nan 8.370 nan 0.000 0.519 88 L N -0.018 121.264 121.223 0.097 0.000 2.728 88 L HA 0.230 4.561 4.340 -0.015 0.000 0.238 88 L C -0.470 176.430 176.870 0.050 0.000 1.143 88 L CA -0.287 54.609 54.840 0.093 0.000 0.937 88 L CB -0.584 41.567 42.059 0.154 0.000 1.225 88 L HN -0.056 nan 8.230 nan 0.000 0.507 89 N N 1.263 119.990 118.700 0.044 0.000 2.678 89 N HA -0.192 4.539 4.740 -0.015 0.000 0.268 89 N C -0.319 175.178 175.510 -0.022 0.000 1.010 89 N CA 0.125 53.184 53.050 0.015 0.000 0.784 89 N CB -0.885 37.604 38.487 0.004 0.000 0.905 89 N HN 0.150 nan 8.380 nan 0.000 0.552 90 I N 0.719 121.266 120.570 -0.039 0.000 2.598 90 I HA -0.021 4.140 4.170 -0.015 0.000 0.284 90 I C 1.391 177.433 176.117 -0.125 0.000 1.140 90 I CA 0.291 61.498 61.300 -0.155 0.000 1.420 90 I CB 0.621 38.402 38.000 -0.365 0.000 1.387 90 I HN 0.301 nan 8.210 nan 0.000 0.553 91 D N 5.268 125.591 120.400 -0.130 0.000 2.146 91 D HA 0.030 4.661 4.640 -0.015 0.000 0.209 91 D C 0.340 176.568 176.300 -0.120 0.000 0.973 91 D CA 1.357 55.298 54.000 -0.098 0.000 0.860 91 D CB 0.469 41.220 40.800 -0.081 0.000 1.015 91 D HN 0.256 nan 8.370 nan 0.000 0.465 92 V N 1.543 121.359 119.914 -0.163 0.000 2.577 92 V HA 0.245 4.356 4.120 -0.015 0.000 0.303 92 V C -0.116 175.814 176.094 -0.273 0.000 1.042 92 V CA -0.837 61.362 62.300 -0.169 0.000 0.872 92 V CB 2.681 34.440 31.823 -0.108 0.000 0.998 92 V HN -0.210 nan 8.190 nan 0.000 0.423 93 V N 5.940 125.659 119.914 -0.327 0.000 2.461 93 V HA 0.315 4.426 4.120 -0.015 0.000 0.275 93 V C 0.170 176.115 176.094 -0.248 0.000 1.047 93 V CA -0.306 61.734 62.300 -0.434 0.000 0.955 93 V CB 1.466 32.877 31.823 -0.688 0.000 0.988 93 V HN 0.626 nan 8.190 nan 0.000 0.471 94 L N 4.511 125.632 121.223 -0.169 0.000 2.283 94 L HA 0.335 4.666 4.340 -0.015 0.000 0.287 94 L C 0.344 177.204 176.870 -0.016 0.000 1.073 94 L CA -0.292 54.518 54.840 -0.050 0.000 0.822 94 L CB 0.932 42.999 42.059 0.013 0.000 1.186 94 L HN 0.641 nan 8.230 nan 0.000 0.436 95 E N 3.080 123.290 120.200 0.018 0.000 2.001 95 E HA 0.153 4.494 4.350 -0.015 0.000 0.279 95 E C -0.470 176.238 176.600 0.181 0.000 1.045 95 E CA -0.300 56.161 56.400 0.102 0.000 0.833 95 E CB 0.464 30.253 29.700 0.147 0.000 1.077 95 E HN 0.541 nan 8.360 nan 0.000 0.397 96 C N 3.196 122.620 119.300 0.207 0.000 2.976 96 C HA 0.159 4.610 4.460 -0.015 0.000 0.274 96 C C 1.644 176.774 174.990 0.233 0.000 1.487 96 C CA 0.233 59.375 59.018 0.207 0.000 1.789 96 C CB -1.171 26.684 27.740 0.191 0.000 2.771 96 C HN 0.822 nan 8.230 nan 0.000 0.551 97 T N -2.524 112.216 114.554 0.309 0.000 3.043 97 T HA 0.267 4.607 4.350 -0.015 0.000 0.263 97 T C 1.827 176.710 174.700 0.305 0.000 1.094 97 T CA 1.466 63.797 62.100 0.387 0.000 1.127 97 T CB -0.114 69.103 68.868 0.580 0.000 0.905 97 T HN 1.009 nan 8.240 nan 0.000 0.490 98 G N 0.713 109.614 108.800 0.168 0.000 2.179 98 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.260 98 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.260 98 G C 0.394 175.135 174.900 -0.265 0.000 0.977 98 G CA 0.307 45.359 45.100 -0.080 0.000 0.641 98 G HN 0.575 nan 8.290 nan 0.000 0.533 99 F N -0.738 119.286 119.950 0.124 0.000 2.682 99 F HA 0.480 4.998 4.527 -0.015 0.000 0.308 99 F C 0.975 176.613 175.800 -0.270 0.000 1.093 99 F CA -0.284 57.676 58.000 -0.067 0.000 1.244 99 F CB 0.538 39.449 39.000 -0.147 0.000 1.052 99 F HN 0.199 nan 8.300 nan 0.000 0.573 100 Y N -0.513 119.913 120.300 0.210 0.000 2.634 100 Y HA 0.136 4.676 4.550 -0.016 0.000 0.292 100 Y C 1.177 177.153 175.900 0.127 0.000 0.996 100 Y CA -0.747 57.453 58.100 0.166 0.000 1.165 100 Y CB -0.078 38.500 38.460 0.196 0.000 1.194 100 Y HN -0.073 nan 8.280 nan 0.000 0.585 101 T N -2.832 111.822 114.554 0.167 0.000 3.535 101 T HA 0.185 4.526 4.350 -0.015 0.000 0.238 101 T C -0.379 174.382 174.700 0.102 0.000 0.909 101 T CA -0.118 62.056 62.100 0.124 0.000 0.928 101 T CB -0.489 68.418 68.868 0.065 0.000 1.134 101 T HN 0.311 nan 8.240 nan 0.000 0.627 102 D N -0.449 120.028 120.400 0.127 0.000 2.947 102 D HA 0.270 4.901 4.640 -0.015 0.000 0.224 102 D C 0.860 177.231 176.300 0.118 0.000 1.230 102 D CA -0.888 53.172 54.000 0.100 0.000 0.871 102 D CB 1.850 42.695 40.800 0.077 0.000 1.671 102 D HN -0.039 nan 8.370 nan 0.000 0.507 103 K N 1.958 122.415 120.400 0.096 0.000 2.059 103 K HA -0.224 4.087 4.320 -0.015 0.000 0.212 103 K C 0.573 177.232 176.600 0.099 0.000 1.050 103 K CA 1.877 58.221 56.287 0.095 0.000 0.927 103 K CB 0.033 32.577 32.500 0.073 0.000 0.714 103 K HN 0.477 nan 8.250 nan 0.000 0.447 104 D N 0.293 120.744 120.400 0.084 0.000 2.117 104 D HA -0.104 4.527 4.640 -0.015 0.000 0.198 104 D C 1.834 178.193 176.300 0.099 0.000 0.982 104 D CA 1.049 55.095 54.000 0.077 0.000 0.828 104 D CB 0.030 40.865 40.800 0.058 0.000 0.967 104 D HN 0.213 nan 8.370 nan 0.000 0.464 105 K N 0.364 120.838 120.400 0.123 0.000 1.991 105 K HA -0.092 4.219 4.320 -0.015 0.000 0.212 105 K C 2.039 178.803 176.600 0.272 0.000 1.049 105 K CA 1.287 57.687 56.287 0.188 0.000 0.932 105 K CB -0.213 32.387 32.500 0.166 0.000 0.717 105 K HN 0.028 nan 8.250 nan 0.000 0.441 106 A N 0.944 123.926 122.820 0.271 0.000 2.139 106 A HA -0.240 4.071 4.320 -0.015 0.000 0.221 106 A C 1.915 179.595 177.584 0.159 0.000 1.159 106 A CA 1.516 53.699 52.037 0.243 0.000 0.662 106 A CB -0.452 18.699 19.000 0.252 0.000 0.796 106 A HN 0.346 nan 8.150 nan 0.000 0.463 107 Q N -0.441 119.434 119.800 0.125 0.000 2.291 107 Q HA -0.005 4.326 4.340 -0.015 0.000 0.206 107 Q C 2.006 178.043 176.000 0.062 0.000 0.976 107 Q CA 1.319 57.178 55.803 0.094 0.000 0.875 107 Q CB -0.550 28.234 28.738 0.077 0.000 0.927 107 Q HN 0.648 nan 8.270 nan 0.000 0.450 108 A N -0.098 122.732 122.820 0.017 0.000 1.917 108 A HA -0.266 4.045 4.320 -0.015 0.000 0.219 108 A C 1.681 179.213 177.584 -0.087 0.000 1.182 108 A CA 1.832 53.830 52.037 -0.065 0.000 0.633 108 A CB -0.899 18.034 19.000 -0.111 0.000 0.819 108 A HN 0.519 nan 8.150 nan 0.000 0.448 109 H N -0.487 118.616 119.070 0.055 0.000 2.421 109 H HA -0.067 4.479 4.556 -0.016 0.000 0.298 109 H C 2.086 177.521 175.328 0.177 0.000 1.087 109 H CA 1.528 57.677 56.048 0.168 0.000 1.330 109 H CB -0.194 29.676 29.762 0.181 0.000 1.388 109 H HN 0.403 nan 8.280 nan 0.000 0.526 110 I N 0.908 121.604 120.570 0.210 0.000 2.353 110 I HA -0.153 4.008 4.170 -0.015 0.000 0.248 110 I C 2.040 178.220 176.117 0.105 0.000 1.119 110 I CA 0.870 62.256 61.300 0.143 0.000 1.417 110 I CB -0.844 37.216 38.000 0.100 0.000 1.078 110 I HN 0.250 nan 8.210 nan 0.000 0.421 111 E N 1.349 121.593 120.200 0.072 0.000 2.153 111 E HA -0.141 4.200 4.350 -0.015 0.000 0.194 111 E C 2.271 178.887 176.600 0.026 0.000 0.988 111 E CA 1.247 57.669 56.400 0.036 0.000 0.811 111 E CB -0.124 29.584 29.700 0.012 0.000 0.746 111 E HN 0.464 nan 8.360 nan 0.000 0.466 112 A N 0.268 123.107 122.820 0.031 0.000 2.067 112 A HA 0.057 4.368 4.320 -0.015 0.000 0.219 112 A C 1.904 179.543 177.584 0.092 0.000 1.158 112 A CA 1.409 53.441 52.037 -0.009 0.000 0.661 112 A CB -0.208 18.703 19.000 -0.148 0.000 0.801 112 A HN 0.400 nan 8.150 nan 0.000 0.452 113 G N -3.089 105.806 108.800 0.159 0.000 2.273 113 G HA2 0.259 4.210 3.960 -0.015 0.000 0.162 113 G HA3 0.259 4.210 3.960 -0.015 0.000 0.162 113 G C 0.363 175.356 174.900 0.155 0.000 1.006 113 G CA 0.110 45.295 45.100 0.143 0.000 0.704 113 G HN 1.361 nan 8.290 nan 0.000 0.487 114 A N 0.188 123.133 122.820 0.208 0.000 2.366 114 A HA 0.704 5.015 4.320 -0.015 0.000 0.249 114 A C 1.210 178.819 177.584 0.042 0.000 1.084 114 A CA 1.038 53.115 52.037 0.067 0.000 0.794 114 A CB 0.399 19.392 19.000 -0.012 0.000 1.034 114 A HN 0.317 nan 8.150 nan 0.000 0.491 115 K N -0.145 120.251 120.400 -0.008 0.000 2.284 115 K HA 0.113 4.424 4.320 -0.015 0.000 0.198 115 K C -0.044 176.557 176.600 0.002 0.000 1.048 115 K CA 0.923 57.211 56.287 0.001 0.000 0.987 115 K CB 0.184 32.676 32.500 -0.014 0.000 0.800 115 K HN 0.622 nan 8.250 nan 0.000 0.486 116 K N 0.436 120.826 120.400 -0.017 0.000 2.556 116 K HA 0.423 4.734 4.320 -0.015 0.000 0.274 116 K C -1.548 175.038 176.600 -0.024 0.000 0.966 116 K CA -0.758 55.525 56.287 -0.006 0.000 0.865 116 K CB 3.051 35.544 32.500 -0.012 0.000 1.444 116 K HN -0.277 nan 8.250 nan 0.000 0.433 117 V N 2.129 122.048 119.914 0.009 0.000 2.588 117 V HA 0.423 4.534 4.120 -0.015 0.000 0.304 117 V C -1.324 174.786 176.094 0.026 0.000 1.042 117 V CA -0.917 61.384 62.300 0.002 0.000 0.877 117 V CB 1.742 33.612 31.823 0.080 0.000 0.996 117 V HN 0.542 nan 8.190 nan 0.000 0.425 118 L N 6.108 127.337 121.223 0.011 0.000 2.319 118 L HA 0.647 4.978 4.340 -0.015 0.000 0.281 118 L C -0.506 176.409 176.870 0.075 0.000 1.005 118 L CA 0.077 54.944 54.840 0.045 0.000 0.828 118 L CB 1.150 43.225 42.059 0.028 0.000 1.227 118 L HN 0.549 nan 8.230 nan 0.000 0.415 119 I N 3.587 124.224 120.570 0.111 0.000 2.395 119 I HA 0.214 4.375 4.170 -0.015 0.000 0.289 119 I C 0.816 177.040 176.117 0.179 0.000 1.023 119 I CA -0.134 61.254 61.300 0.146 0.000 1.350 119 I CB 1.518 39.611 38.000 0.154 0.000 1.409 119 I HN 0.781 nan 8.210 nan 0.000 0.507 120 S N 5.159 120.983 115.700 0.206 0.000 2.849 120 S HA 0.690 5.151 4.470 -0.015 0.000 0.244 120 S C -0.028 174.720 174.600 0.247 0.000 1.297 120 S CA -0.304 58.085 58.200 0.314 0.000 1.241 120 S CB -0.273 63.115 63.200 0.313 0.000 0.958 120 S HN 0.791 nan 8.310 nan 0.000 0.489 121 A N 0.924 123.863 122.820 0.199 0.000 2.567 121 A HA 0.713 5.024 4.320 -0.015 0.000 0.291 121 A C -3.359 174.286 177.584 0.102 0.000 1.048 121 A CA -1.442 50.648 52.037 0.089 0.000 0.661 121 A CB -0.010 19.012 19.000 0.036 0.000 1.288 121 A HN 0.296 nan 8.150 nan 0.000 0.424 122 P HA 0.400 nan 4.420 nan 0.000 0.266 122 P C -0.460 176.876 177.300 0.060 0.000 1.195 122 P CA 0.607 63.744 63.100 0.061 0.000 0.768 122 P CB 0.795 32.516 31.700 0.035 0.000 0.838 123 A N 1.932 124.791 122.820 0.066 0.000 2.422 123 A HA 0.652 4.963 4.320 -0.015 0.000 0.302 123 A C -0.052 177.566 177.584 0.058 0.000 1.041 123 A CA -0.457 51.622 52.037 0.070 0.000 0.708 123 A CB 0.814 19.869 19.000 0.092 0.000 1.257 123 A HN 0.518 nan 8.150 nan 0.000 0.414 124 T N -0.096 114.489 114.554 0.052 0.000 2.868 124 T HA 0.717 5.058 4.350 -0.015 0.000 0.292 124 T C 0.759 175.488 174.700 0.049 0.000 1.028 124 T CA 0.358 62.484 62.100 0.043 0.000 1.059 124 T CB 1.155 70.044 68.868 0.036 0.000 0.991 124 T HN 2.630 nan 8.240 nan 0.000 0.531 125 G N 0.750 109.574 108.800 0.041 0.000 2.483 125 G HA2 -0.046 3.905 3.960 -0.015 0.000 0.521 125 G HA3 -0.046 3.905 3.960 -0.015 0.000 0.521 125 G C -0.680 174.243 174.900 0.040 0.000 1.278 125 G CA -0.307 44.818 45.100 0.041 0.000 0.965 125 G HN 0.913 nan 8.290 nan 0.000 0.504 126 D N 0.635 121.058 120.400 0.039 0.000 2.801 126 D HA 0.433 5.064 4.640 -0.015 0.000 0.232 126 D C 0.418 176.742 176.300 0.040 0.000 1.128 126 D CA 0.202 54.223 54.000 0.035 0.000 1.003 126 D CB -0.930 39.889 40.800 0.032 0.000 1.110 126 D HN 0.810 nan 8.370 nan 0.000 0.477 127 L N -1.630 119.619 121.223 0.043 0.000 2.359 127 L HA 0.642 4.973 4.340 -0.015 0.000 0.256 127 L C -0.193 176.704 176.870 0.045 0.000 1.026 127 L CA -1.265 53.604 54.840 0.048 0.000 0.828 127 L CB 0.794 42.889 42.059 0.059 0.000 1.406 127 L HN -0.329 nan 8.230 nan 0.000 0.413 128 K N -0.144 120.285 120.400 0.048 0.000 2.185 128 K HA 0.640 4.951 4.320 -0.015 0.000 0.271 128 K C -0.664 175.968 176.600 0.054 0.000 1.013 128 K CA -0.288 56.026 56.287 0.045 0.000 0.943 128 K CB 0.929 33.456 32.500 0.046 0.000 0.998 128 K HN 0.728 nan 8.250 nan 0.000 0.468 129 T N 3.380 117.962 114.554 0.047 0.000 2.786 129 T HA 0.398 4.739 4.350 -0.015 0.000 0.283 129 T C -0.481 174.250 174.700 0.052 0.000 0.992 129 T CA -0.674 61.460 62.100 0.056 0.000 0.954 129 T CB 0.460 69.358 68.868 0.050 0.000 0.934 129 T HN 0.259 nan 8.240 nan 0.000 0.440 130 I N 3.958 124.570 120.570 0.070 0.000 2.362 130 I HA 0.396 4.557 4.170 -0.015 0.000 0.289 130 I C -0.172 175.991 176.117 0.077 0.000 0.994 130 I CA -0.934 60.408 61.300 0.070 0.000 1.158 130 I CB 1.477 39.538 38.000 0.101 0.000 1.315 130 I HN 0.292 nan 8.210 nan 0.000 0.451 131 V N 7.010 126.956 119.914 0.053 0.000 2.347 131 V HA 0.260 4.371 4.120 -0.015 0.000 0.280 131 V C 0.044 176.189 176.094 0.085 0.000 1.021 131 V CA -0.755 61.585 62.300 0.066 0.000 0.847 131 V CB 1.347 33.186 31.823 0.027 0.000 0.990 131 V HN 0.477 nan 8.190 nan 0.000 0.444 132 F N 6.122 126.078 119.950 0.009 0.000 2.608 132 F HA 0.095 4.614 4.527 -0.015 0.000 0.380 132 F C 1.472 177.326 175.800 0.089 0.000 1.083 132 F CA 1.077 59.093 58.000 0.026 0.000 1.266 132 F CB 0.109 39.047 39.000 -0.104 0.000 1.076 132 F HN 0.755 nan 8.300 nan 0.000 0.574 133 N N 2.046 120.609 118.700 -0.227 0.000 2.965 133 N HA -0.216 4.515 4.740 -0.015 0.000 0.232 133 N C 0.823 176.271 175.510 -0.104 0.000 0.913 133 N CA 1.565 54.563 53.050 -0.086 0.000 0.981 133 N CB -1.044 37.513 38.487 0.117 0.000 1.077 133 N HN 0.694 nan 8.380 nan 0.000 0.589 134 T N -0.491 113.991 114.554 -0.120 0.000 3.071 134 T HA 0.083 4.424 4.350 -0.015 0.000 0.239 134 T C 1.164 175.740 174.700 -0.206 0.000 0.997 134 T CA 1.098 63.110 62.100 -0.147 0.000 1.134 134 T CB 0.149 68.950 68.868 -0.112 0.000 0.928 134 T HN 0.460 nan 8.240 nan 0.000 0.453 135 N N 1.073 119.645 118.700 -0.214 0.000 2.301 135 N HA -0.031 4.700 4.740 -0.015 0.000 0.247 135 N C 0.882 176.238 175.510 -0.257 0.000 1.347 135 N CA -0.198 52.714 53.050 -0.230 0.000 0.844 135 N CB -0.779 37.635 38.487 -0.121 0.000 1.332 135 N HN 0.556 nan 8.380 nan 0.000 0.494 136 H N 0.044 118.919 119.070 -0.325 0.000 2.518 136 H HA 0.053 4.600 4.556 -0.015 0.000 0.289 136 H C 0.411 175.571 175.328 -0.279 0.000 1.051 136 H CA 0.650 56.487 56.048 -0.351 0.000 1.280 136 H CB 0.095 29.436 29.762 -0.702 0.000 1.380 136 H HN 0.194 nan 8.280 nan 0.000 0.566 137 Q N 1.005 120.425 119.800 -0.634 0.000 2.437 137 Q HA -0.067 4.264 4.340 -0.015 0.000 0.210 137 Q C 1.476 177.424 176.000 -0.086 0.000 0.972 137 Q CA 0.475 56.092 55.803 -0.310 0.000 0.903 137 Q CB 0.013 28.533 28.738 -0.364 0.000 0.967 137 Q HN 0.716 nan 8.270 nan 0.000 0.486 138 E N 0.436 120.586 120.200 -0.083 0.000 2.338 138 E HA -0.028 4.313 4.350 -0.015 0.000 0.197 138 E C 0.061 176.687 176.600 0.043 0.000 1.007 138 E CA 0.106 56.495 56.400 -0.019 0.000 0.849 138 E CB 0.147 29.833 29.700 -0.023 0.000 0.774 138 E HN 0.284 nan 8.360 nan 0.000 0.506 139 L N 1.787 123.076 121.223 0.110 0.000 2.313 139 L HA 0.047 4.378 4.340 -0.015 0.000 0.282 139 L C 0.608 177.558 176.870 0.133 0.000 1.092 139 L CA -0.428 54.504 54.840 0.154 0.000 0.831 139 L CB 0.781 42.994 42.059 0.257 0.000 1.159 139 L HN 0.048 nan 8.230 nan 0.000 0.442 140 D N 0.420 120.863 120.400 0.071 0.000 2.369 140 D HA 0.122 4.753 4.640 -0.015 0.000 0.211 140 D C 1.258 177.566 176.300 0.013 0.000 1.077 140 D CA 0.469 54.493 54.000 0.040 0.000 0.842 140 D CB 0.761 41.577 40.800 0.026 0.000 0.947 140 D HN 0.667 nan 8.370 nan 0.000 0.509 141 G N 0.327 109.137 108.800 0.017 0.000 2.199 141 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.254 141 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.254 141 G C 1.148 176.049 174.900 0.001 0.000 0.982 141 G CA 0.675 45.770 45.100 -0.007 0.000 0.632 141 G HN 0.757 nan 8.290 nan 0.000 0.529 142 S N -0.242 115.464 115.700 0.011 0.000 2.593 142 S HA 0.374 4.835 4.470 -0.015 0.000 0.217 142 S C 0.564 175.177 174.600 0.020 0.000 0.966 142 S CA 0.754 58.961 58.200 0.012 0.000 0.914 142 S CB 0.370 63.577 63.200 0.012 0.000 0.776 142 S HN 0.501 nan 8.310 nan 0.000 0.523 143 E N 1.392 121.608 120.200 0.028 0.000 2.384 143 E HA 0.284 4.624 4.350 -0.015 0.000 0.266 143 E C 0.900 177.520 176.600 0.034 0.000 1.012 143 E CA 0.213 56.634 56.400 0.036 0.000 0.901 143 E CB 0.992 30.721 29.700 0.048 0.000 0.967 143 E HN 0.218 nan 8.360 nan 0.000 0.435 144 T N 1.199 115.777 114.554 0.039 0.000 3.038 144 T HA 0.159 4.500 4.350 -0.015 0.000 0.244 144 T C 0.005 174.736 174.700 0.051 0.000 1.016 144 T CA 0.101 62.226 62.100 0.041 0.000 1.098 144 T CB 0.472 69.365 68.868 0.041 0.000 0.954 144 T HN 0.173 nan 8.240 nan 0.000 0.469 145 V N 2.433 122.383 119.914 0.060 0.000 2.577 145 V HA 0.705 4.816 4.120 -0.015 0.000 0.303 145 V C -0.884 175.253 176.094 0.072 0.000 1.042 145 V CA -0.891 61.453 62.300 0.073 0.000 0.872 145 V CB 1.857 33.733 31.823 0.088 0.000 0.998 145 V HN 0.111 nan 8.190 nan 0.000 0.423 146 V N 2.345 122.304 119.914 0.076 0.000 2.876 146 V HA 0.632 4.743 4.120 -0.015 0.000 0.312 146 V C -0.077 176.071 176.094 0.091 0.000 1.085 146 V CA -0.578 61.770 62.300 0.079 0.000 0.945 146 V CB 2.314 34.184 31.823 0.080 0.000 1.017 146 V HN 0.863 nan 8.190 nan 0.000 0.428 147 S N 1.732 117.488 115.700 0.093 0.000 2.462 147 S HA 0.537 4.998 4.470 -0.015 0.000 0.294 147 S C 1.045 175.717 174.600 0.119 0.000 1.144 147 S CA 0.176 58.442 58.200 0.110 0.000 1.088 147 S CB 1.345 64.607 63.200 0.103 0.000 1.009 147 S HN 1.145 nan 8.310 nan 0.000 0.484 148 G N 2.749 111.639 108.800 0.149 0.000 3.124 148 G HA2 0.474 4.425 3.960 -0.015 0.000 0.212 148 G HA3 0.474 4.425 3.960 -0.015 0.000 0.212 148 G C 0.806 175.854 174.900 0.247 0.000 1.181 148 G CA 0.410 45.597 45.100 0.145 0.000 0.803 148 G HN 1.589 nan 8.290 nan 0.000 0.529 149 A N -0.572 122.382 122.820 0.224 0.000 6.226 149 A HA 0.076 4.387 4.320 -0.015 0.000 0.254 149 A C 0.892 178.638 177.584 0.269 0.000 2.160 149 A CA 0.863 53.022 52.037 0.204 0.000 0.705 149 A CB -1.619 17.475 19.000 0.156 0.000 1.036 149 A HN 1.969 nan 8.150 nan 0.000 0.366 150 S N -1.330 114.463 115.700 0.156 0.000 2.766 150 S HA 0.724 5.185 4.470 -0.015 0.000 0.307 150 S C 1.318 175.924 174.600 0.011 0.000 1.121 150 S CA 0.622 58.799 58.200 -0.039 0.000 0.980 150 S CB 1.467 64.639 63.200 -0.046 0.000 1.159 150 S HN 2.389 nan 8.310 nan 0.000 0.546 151 S N 0.975 116.572 115.700 -0.171 0.000 2.351 151 S HA -0.160 4.301 4.470 -0.015 0.000 0.220 151 S C 1.822 176.387 174.600 -0.058 0.000 1.035 151 S CA 1.813 60.064 58.200 0.084 0.000 1.031 151 S CB -2.008 61.309 63.200 0.196 0.000 0.928 151 S HN 0.841 nan 8.310 nan 0.000 0.433 152 T N 2.344 116.841 114.554 -0.095 0.000 2.665 152 T HA -0.139 4.202 4.350 -0.015 0.000 0.268 152 T C 2.031 176.597 174.700 -0.223 0.000 1.035 152 T CA 2.038 63.970 62.100 -0.279 0.000 1.151 152 T CB -1.385 67.450 68.868 -0.055 0.000 0.862 152 T HN 0.592 nan 8.240 nan 0.000 0.438 153 T N 2.402 116.906 114.554 -0.084 0.000 2.699 153 T HA -0.134 4.207 4.350 -0.015 0.000 0.268 153 T C 1.948 176.617 174.700 -0.052 0.000 1.036 153 T CA 1.095 63.168 62.100 -0.045 0.000 1.147 153 T CB -0.396 68.480 68.868 0.013 0.000 0.862 153 T HN 0.435 nan 8.240 nan 0.000 0.446 154 N N 0.977 119.669 118.700 -0.013 0.000 2.331 154 N HA -0.062 4.669 4.740 -0.015 0.000 0.180 154 N C 2.126 177.596 175.510 -0.066 0.000 1.019 154 N CA 1.322 54.379 53.050 0.012 0.000 0.881 154 N CB -0.101 38.464 38.487 0.129 0.000 0.972 154 N HN 0.524 nan 8.380 nan 0.000 0.435 155 S N 0.122 115.680 115.700 -0.235 0.000 2.489 155 S HA -0.015 4.446 4.470 -0.015 0.000 0.228 155 S C 1.766 176.277 174.600 -0.149 0.000 0.995 155 S CA 0.240 58.283 58.200 -0.263 0.000 0.934 155 S CB 0.058 62.777 63.200 -0.802 0.000 0.771 155 S HN 0.216 nan 8.310 nan 0.000 0.522 156 L N 0.873 122.003 121.223 -0.155 0.000 2.445 156 L HA 0.587 4.918 4.340 -0.015 0.000 0.207 156 L C 2.488 179.286 176.870 -0.120 0.000 1.053 156 L CA 1.079 55.854 54.840 -0.108 0.000 0.841 156 L CB -0.931 41.071 42.059 -0.095 0.000 1.074 156 L HN 0.187 nan 8.230 nan 0.000 0.479 157 A N 1.558 124.305 122.820 -0.122 0.000 1.884 157 A HA -0.149 4.162 4.320 -0.015 0.000 0.219 157 A C -0.125 177.331 177.584 -0.214 0.000 1.197 157 A CA 2.368 54.328 52.037 -0.129 0.000 0.637 157 A CB -2.342 16.602 19.000 -0.094 0.000 0.827 157 A HN 0.516 nan 8.150 nan 0.000 0.450 158 P HA -0.069 nan 4.420 nan 0.000 0.220 158 P C 1.526 178.407 177.300 -0.698 0.000 1.148 158 P CA 1.386 64.106 63.100 -0.632 0.000 0.803 158 P CB -0.184 30.866 31.700 -1.083 0.000 0.782 159 V N 0.921 120.565 119.914 -0.451 0.000 2.302 159 V HA -0.131 3.980 4.120 -0.015 0.000 0.243 159 V C 2.857 178.925 176.094 -0.043 0.000 1.036 159 V CA 2.049 64.281 62.300 -0.113 0.000 1.020 159 V CB -1.695 30.196 31.823 0.113 0.000 0.657 159 V HN 0.077 nan 8.190 nan 0.000 0.453 160 A N 0.175 122.960 122.820 -0.058 0.000 1.940 160 A HA -0.291 4.019 4.320 -0.015 0.000 0.219 160 A C 2.286 179.849 177.584 -0.034 0.000 1.176 160 A CA 2.358 54.380 52.037 -0.025 0.000 0.631 160 A CB -0.519 18.462 19.000 -0.032 0.000 0.814 160 A HN 0.548 nan 8.150 nan 0.000 0.446 161 K N -0.390 119.960 120.400 -0.083 0.000 2.063 161 K HA -0.104 4.207 4.320 -0.015 0.000 0.208 161 K C 1.708 178.275 176.600 -0.056 0.000 1.048 161 K CA 1.720 57.959 56.287 -0.080 0.000 0.928 161 K CB -0.301 32.129 32.500 -0.117 0.000 0.713 161 K HN 0.196 nan 8.250 nan 0.000 0.442 162 V N 1.355 121.241 119.914 -0.047 0.000 2.358 162 V HA -0.226 3.885 4.120 -0.015 0.000 0.246 162 V C 2.247 178.364 176.094 0.039 0.000 1.047 162 V CA 1.581 63.875 62.300 -0.011 0.000 1.035 162 V CB -0.341 31.504 31.823 0.037 0.000 0.658 162 V HN 0.315 nan 8.190 nan 0.000 0.452 163 L N 0.172 121.464 121.223 0.114 0.000 2.027 163 L HA -0.175 4.156 4.340 -0.015 0.000 0.206 163 L C 2.446 179.417 176.870 0.169 0.000 1.074 163 L CA 2.110 57.103 54.840 0.255 0.000 0.745 163 L CB -0.725 41.447 42.059 0.187 0.000 0.898 163 L HN 0.417 nan 8.230 nan 0.000 0.433 164 N N -0.017 118.721 118.700 0.063 0.000 2.120 164 N HA -0.208 4.523 4.740 -0.015 0.000 0.188 164 N C 1.487 176.985 175.510 -0.019 0.000 1.024 164 N CA 1.572 54.638 53.050 0.026 0.000 0.852 164 N CB -0.005 38.483 38.487 0.001 0.000 1.003 164 N HN 0.174 nan 8.380 nan 0.000 0.424 165 D N -0.191 120.174 120.400 -0.057 0.000 2.117 165 D HA -0.094 4.536 4.640 -0.015 0.000 0.198 165 D C 0.888 177.080 176.300 -0.180 0.000 0.982 165 D CA 1.060 54.998 54.000 -0.102 0.000 0.828 165 D CB -0.254 40.482 40.800 -0.106 0.000 0.967 165 D HN 0.389 nan 8.370 nan 0.000 0.464 166 D N -1.477 118.737 120.400 -0.310 0.000 2.327 166 D HA 0.049 4.680 4.640 -0.015 0.000 0.205 166 D C 1.078 176.870 176.300 -0.848 0.000 0.989 166 D CA 0.374 53.970 54.000 -0.672 0.000 0.873 166 D CB 0.121 40.292 40.800 -1.049 0.000 0.955 166 D HN 0.249 nan 8.370 nan 0.000 0.515 167 F N -0.308 119.634 119.950 -0.012 0.000 2.834 167 F HA 0.374 4.892 4.527 -0.015 0.000 0.332 167 F C 1.008 176.804 175.800 -0.007 0.000 1.056 167 F CA -0.001 57.995 58.000 -0.007 0.000 1.178 167 F CB 0.518 39.517 39.000 -0.002 0.000 1.037 167 F HN -0.122 nan 8.300 nan 0.000 0.580 168 G N 2.317 111.190 108.800 0.121 0.000 3.285 168 G HA2 -0.135 3.816 3.960 -0.015 0.000 0.685 168 G HA3 -0.135 3.816 3.960 -0.015 0.000 0.685 168 G C -1.169 173.785 174.900 0.090 0.000 0.938 168 G CA -0.771 44.373 45.100 0.075 0.000 0.778 168 G HN 0.257 nan 8.290 nan 0.000 0.515 169 L N 4.429 125.687 121.223 0.059 0.000 2.261 169 L HA 0.606 4.937 4.340 -0.015 0.000 0.289 169 L C 1.248 178.136 176.870 0.030 0.000 1.059 169 L CA -0.179 54.691 54.840 0.049 0.000 0.816 169 L CB 1.422 43.504 42.059 0.038 0.000 1.191 169 L HN 0.485 nan 8.230 nan 0.000 0.431 170 V N 3.897 123.828 119.914 0.027 0.000 2.256 170 V HA 0.024 4.135 4.120 -0.015 0.000 0.240 170 V C 0.633 176.733 176.094 0.011 0.000 1.036 170 V CA 1.514 63.825 62.300 0.017 0.000 1.008 170 V CB -0.581 31.251 31.823 0.015 0.000 0.648 170 V HN 0.940 nan 8.190 nan 0.000 0.453 171 E N -1.312 118.894 120.200 0.010 0.000 2.401 171 E HA 0.577 4.918 4.350 -0.015 0.000 0.280 171 E C -0.736 175.867 176.600 0.005 0.000 1.039 171 E CA -0.428 55.975 56.400 0.006 0.000 0.814 171 E CB 1.833 31.535 29.700 0.003 0.000 1.275 171 E HN 0.249 nan 8.360 nan 0.000 0.448 172 G N 1.023 109.825 108.800 0.003 0.000 2.720 172 G HA2 0.561 4.512 3.960 -0.015 0.000 0.295 172 G HA3 0.561 4.512 3.960 -0.015 0.000 0.295 172 G C -1.581 173.318 174.900 -0.002 0.000 1.437 172 G CA -0.859 44.242 45.100 0.002 0.000 0.886 172 G HN 0.365 nan 8.290 nan 0.000 0.509 173 L N 1.356 122.577 121.223 -0.004 0.000 2.346 173 L HA 0.672 5.003 4.340 -0.015 0.000 0.274 173 L C -0.080 176.786 176.870 -0.008 0.000 1.007 173 L CA -0.819 54.018 54.840 -0.006 0.000 0.818 173 L CB 2.356 44.410 42.059 -0.007 0.000 1.284 173 L HN 0.430 nan 8.230 nan 0.000 0.424 174 M N 1.897 121.492 119.600 -0.008 0.000 2.456 174 M HA 0.491 4.962 4.480 -0.015 0.000 0.324 174 M C -1.290 175.005 176.300 -0.010 0.000 1.124 174 M CA -0.151 55.143 55.300 -0.010 0.000 0.959 174 M CB 2.107 34.701 32.600 -0.009 0.000 1.692 174 M HN 0.499 nan 8.290 nan 0.000 0.444 175 T N 2.248 116.794 114.554 -0.014 0.000 2.841 175 T HA 0.346 4.687 4.350 -0.015 0.000 0.285 175 T C -0.887 173.811 174.700 -0.005 0.000 0.991 175 T CA -0.311 61.782 62.100 -0.010 0.000 0.966 175 T CB 1.577 70.434 68.868 -0.018 0.000 0.962 175 T HN 0.696 nan 8.240 nan 0.000 0.438 176 T N 3.734 118.298 114.554 0.017 0.000 2.758 176 T HA 0.590 4.931 4.350 -0.015 0.000 0.285 176 T C -0.351 174.368 174.700 0.032 0.000 0.981 176 T CA -0.582 61.548 62.100 0.051 0.000 0.965 176 T CB -0.152 68.786 68.868 0.117 0.000 0.927 176 T HN 0.384 nan 8.240 nan 0.000 0.448 177 I N 6.393 126.964 120.570 0.002 0.000 2.291 177 I HA 0.371 4.532 4.170 -0.015 0.000 0.290 177 I C 0.486 176.591 176.117 -0.019 0.000 1.050 177 I CA -0.341 60.951 61.300 -0.013 0.000 1.245 177 I CB 0.536 38.514 38.000 -0.037 0.000 1.405 177 I HN 0.445 nan 8.210 nan 0.000 0.478 178 N N 4.351 123.048 118.700 -0.004 0.000 2.314 178 N HA 0.625 5.356 4.740 -0.015 0.000 0.304 178 N C -0.559 174.936 175.510 -0.025 0.000 1.073 178 N CA -0.451 52.584 53.050 -0.025 0.000 0.822 178 N CB 2.421 40.921 38.487 0.023 0.000 1.280 178 N HN 0.574 nan 8.380 nan 0.000 0.489 179 A N 2.017 124.787 122.820 -0.083 0.000 2.425 179 A HA 0.263 4.574 4.320 -0.015 0.000 0.242 179 A C -0.329 177.216 177.584 -0.065 0.000 1.077 179 A CA -0.178 51.790 52.037 -0.116 0.000 0.781 179 A CB -0.272 18.603 19.000 -0.208 0.000 1.020 179 A HN 0.649 nan 8.150 nan 0.000 0.494 180 Y N 0.269 120.566 120.300 -0.005 0.000 2.357 180 Y HA 0.551 5.091 4.550 -0.016 0.000 0.340 180 Y C 0.677 176.580 175.900 0.006 0.000 1.260 180 Y CA -0.221 57.881 58.100 0.002 0.000 1.425 180 Y CB 0.274 38.739 38.460 0.007 0.000 1.326 180 Y HN 0.763 nan 8.280 nan 0.000 0.580 181 T N -1.838 112.829 114.554 0.189 0.000 2.831 181 T HA 0.502 4.843 4.350 -0.015 0.000 0.287 181 T C 1.019 175.810 174.700 0.152 0.000 1.070 181 T CA -0.577 61.585 62.100 0.103 0.000 1.010 181 T CB 1.181 70.077 68.868 0.048 0.000 1.264 181 T HN 0.914 nan 8.240 nan 0.000 0.532 182 G N 0.081 108.942 108.800 0.102 0.000 2.535 182 G HA2 -0.092 3.859 3.960 -0.015 0.000 0.218 182 G HA3 -0.092 3.859 3.960 -0.015 0.000 0.218 182 G C 0.980 175.938 174.900 0.097 0.000 1.122 182 G CA 0.912 46.073 45.100 0.102 0.000 0.769 182 G HN 0.952 nan 8.290 nan 0.000 0.549 183 D N -0.283 120.176 120.400 0.099 0.000 2.328 183 D HA 0.032 4.663 4.640 -0.015 0.000 0.221 183 D C 0.553 176.970 176.300 0.194 0.000 1.072 183 D CA -0.127 53.944 54.000 0.118 0.000 0.850 183 D CB 0.074 40.930 40.800 0.093 0.000 0.922 183 D HN 0.299 nan 8.370 nan 0.000 0.516 184 Q N 0.223 120.115 119.800 0.153 0.000 2.205 184 Q HA 0.312 4.643 4.340 -0.015 0.000 0.249 184 Q C -0.475 175.583 176.000 0.097 0.000 0.948 184 Q CA -0.783 55.102 55.803 0.136 0.000 0.895 184 Q CB 1.164 29.961 28.738 0.097 0.000 1.249 184 Q HN 0.015 nan 8.270 nan 0.000 0.458 185 N N 0.180 118.926 118.700 0.077 0.000 2.518 185 N HA 0.122 4.853 4.740 -0.015 0.000 0.283 185 N C 0.380 175.877 175.510 -0.021 0.000 1.119 185 N CA -0.002 53.072 53.050 0.039 0.000 0.983 185 N CB 1.389 39.907 38.487 0.053 0.000 1.139 185 N HN 0.515 nan 8.380 nan 0.000 0.465 186 T N 0.786 115.326 114.554 -0.024 0.000 2.652 186 T HA -0.092 4.249 4.350 -0.015 0.000 0.267 186 T C 0.545 175.214 174.700 -0.052 0.000 1.039 186 T CA 1.378 63.447 62.100 -0.052 0.000 1.153 186 T CB 0.044 68.898 68.868 -0.023 0.000 0.863 186 T HN 0.403 nan 8.240 nan 0.000 0.428 187 Q N 1.222 121.007 119.800 -0.026 0.000 2.348 187 Q HA 0.294 4.625 4.340 -0.015 0.000 0.271 187 Q C -1.140 174.854 176.000 -0.010 0.000 1.067 187 Q CA -0.688 55.102 55.803 -0.022 0.000 0.839 187 Q CB 1.199 29.929 28.738 -0.014 0.000 1.354 187 Q HN 0.234 nan 8.270 nan 0.000 0.447 188 D N 1.491 121.885 120.400 -0.011 0.000 2.570 188 D HA 0.254 4.885 4.640 -0.015 0.000 0.243 188 D C -0.571 175.735 176.300 0.009 0.000 1.171 188 D CA 0.814 54.814 54.000 -0.001 0.000 0.879 188 D CB 0.243 41.041 40.800 -0.004 0.000 1.143 188 D HN 0.557 nan 8.370 nan 0.000 0.511 189 A N 3.682 126.515 122.820 0.022 0.000 2.608 189 A HA 0.567 4.878 4.320 -0.015 0.000 0.292 189 A C -2.820 174.793 177.584 0.048 0.000 1.066 189 A CA -1.363 50.691 52.037 0.027 0.000 0.676 189 A CB 1.057 20.070 19.000 0.021 0.000 1.277 189 A HN 0.222 nan 8.150 nan 0.000 0.413 190 P HA 0.071 nan 4.420 nan 0.000 0.264 190 P C -0.797 176.555 177.300 0.086 0.000 1.179 190 P CA 0.590 63.725 63.100 0.058 0.000 0.763 190 P CB 0.139 31.859 31.700 0.034 0.000 0.806 191 H N 3.490 122.566 119.070 0.011 0.000 2.457 191 H HA 0.252 4.799 4.556 -0.014 0.000 0.335 191 H C 1.247 176.587 175.328 0.019 0.000 1.115 191 H CA -0.547 55.509 56.048 0.014 0.000 1.219 191 H CB 1.131 30.899 29.762 0.010 0.000 1.471 191 H HN 0.326 nan 8.280 nan 0.000 0.491 192 R N 2.533 122.818 120.500 -0.358 0.000 2.113 192 R HA -0.181 4.150 4.340 -0.015 0.000 0.244 192 R C 1.283 177.582 176.300 -0.002 0.000 1.142 192 R CA 1.971 57.968 56.100 -0.170 0.000 0.953 192 R CB 0.120 30.295 30.300 -0.209 0.000 0.860 192 R HN 0.527 nan 8.270 nan 0.000 0.438 193 K N -0.979 119.510 120.400 0.149 0.000 2.444 193 K HA 0.110 4.421 4.320 -0.015 0.000 0.193 193 K C 0.767 177.499 176.600 0.219 0.000 1.024 193 K CA 0.487 56.909 56.287 0.226 0.000 1.077 193 K CB 0.889 33.543 32.500 0.257 0.000 0.833 193 K HN 0.414 nan 8.250 nan 0.000 0.517 194 G N 2.082 111.038 108.800 0.260 0.000 2.148 194 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.254 194 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.254 194 G C -0.417 174.516 174.900 0.056 0.000 0.981 194 G CA 0.183 45.360 45.100 0.130 0.000 0.670 194 G HN 0.408 nan 8.290 nan 0.000 0.528 195 D N 0.592 120.980 120.400 -0.021 0.000 2.338 195 D HA 0.234 4.865 4.640 -0.015 0.000 0.255 195 D C 1.548 177.757 176.300 -0.152 0.000 1.237 195 D CA -0.193 53.702 54.000 -0.176 0.000 0.883 195 D CB 0.424 40.979 40.800 -0.407 0.000 1.087 195 D HN 0.357 nan 8.370 nan 0.000 0.485 196 K N 2.869 123.225 120.400 -0.073 0.000 2.442 196 K HA -0.053 4.258 4.320 -0.015 0.000 0.198 196 K C 1.518 178.085 176.600 -0.055 0.000 1.042 196 K CA 0.539 56.801 56.287 -0.042 0.000 0.958 196 K CB 0.654 33.141 32.500 -0.023 0.000 0.766 196 K HN 0.349 nan 8.250 nan 0.000 0.474 197 R N 0.019 120.465 120.500 -0.089 0.000 2.142 197 R HA 0.138 4.469 4.340 -0.015 0.000 0.204 197 R C 1.955 178.199 176.300 -0.094 0.000 1.059 197 R CA 0.134 56.190 56.100 -0.074 0.000 1.055 197 R CB 0.141 30.405 30.300 -0.061 0.000 0.976 197 R HN -0.021 nan 8.270 nan 0.000 0.483 198 R N 0.649 121.039 120.500 -0.183 0.000 2.341 198 R HA 0.009 4.340 4.340 -0.015 0.000 0.213 198 R C 1.766 178.027 176.300 -0.064 0.000 1.082 198 R CA 0.853 56.841 56.100 -0.187 0.000 1.017 198 R CB -0.035 30.036 30.300 -0.381 0.000 0.860 198 R HN 0.168 nan 8.270 nan 0.000 0.473 199 A N 0.838 123.626 122.820 -0.053 0.000 2.119 199 A HA -0.013 4.298 4.320 -0.015 0.000 0.217 199 A C 0.702 178.305 177.584 0.032 0.000 1.153 199 A CA 0.580 52.653 52.037 0.061 0.000 0.692 199 A CB 0.082 19.113 19.000 0.051 0.000 0.799 199 A HN 0.003 nan 8.150 nan 0.000 0.458 200 R N -0.467 120.032 120.500 -0.002 0.000 2.528 200 R HA 0.511 4.842 4.340 -0.015 0.000 0.271 200 R C 0.269 176.551 176.300 -0.030 0.000 1.056 200 R CA 0.004 56.095 56.100 -0.015 0.000 1.117 200 R CB 0.086 30.372 30.300 -0.023 0.000 1.085 200 R HN 0.203 nan 8.270 nan 0.000 0.530 201 A N 1.598 124.393 122.820 -0.041 0.000 2.558 201 A HA 0.097 4.408 4.320 -0.015 0.000 0.262 201 A C 1.357 178.869 177.584 -0.121 0.000 1.049 201 A CA 0.886 52.879 52.037 -0.074 0.000 0.804 201 A CB -0.301 18.661 19.000 -0.065 0.000 0.957 201 A HN 0.826 nan 8.150 nan 0.000 0.520 202 A N 3.027 125.729 122.820 -0.197 0.000 1.969 202 A HA 0.243 4.554 4.320 -0.015 0.000 0.218 202 A C 1.935 179.262 177.584 -0.430 0.000 1.169 202 A CA 1.690 53.546 52.037 -0.303 0.000 0.635 202 A CB -0.199 18.551 19.000 -0.417 0.000 0.810 202 A HN 1.790 nan 8.150 nan 0.000 0.445 203 A N -0.982 121.577 122.820 -0.435 0.000 2.460 203 A HA 0.360 4.671 4.320 -0.015 0.000 0.258 203 A C 0.730 178.238 177.584 -0.128 0.000 1.300 203 A CA 0.041 51.873 52.037 -0.341 0.000 0.913 203 A CB 0.120 18.918 19.000 -0.335 0.000 1.031 203 A HN 0.272 nan 8.150 nan 0.000 0.512 204 E N -0.082 120.055 120.200 -0.106 0.000 2.810 204 E HA 0.175 4.516 4.350 -0.015 0.000 0.214 204 E C -1.137 175.443 176.600 -0.034 0.000 0.980 204 E CA -0.011 56.358 56.400 -0.053 0.000 1.159 204 E CB 0.111 29.782 29.700 -0.049 0.000 1.047 204 E HN 0.671 nan 8.360 nan 0.000 0.484 205 N N 0.114 118.796 118.700 -0.031 0.000 2.405 205 N HA 0.377 5.108 4.740 -0.015 0.000 0.274 205 N C -1.021 174.490 175.510 0.001 0.000 1.170 205 N CA -0.567 52.472 53.050 -0.017 0.000 0.848 205 N CB 2.154 40.625 38.487 -0.026 0.000 1.629 205 N HN -0.128 nan 8.380 nan 0.000 0.481 206 I N 2.067 122.640 120.570 0.004 0.000 2.352 206 I HA 0.312 4.473 4.170 -0.015 0.000 0.290 206 I C -0.436 175.683 176.117 0.003 0.000 1.036 206 I CA 0.004 61.310 61.300 0.010 0.000 1.336 206 I CB 0.304 38.309 38.000 0.008 0.000 1.407 206 I HN 0.323 nan 8.210 nan 0.000 0.497 207 I N 8.711 129.284 120.570 0.006 0.000 2.420 207 I HA 0.321 4.481 4.170 -0.015 0.000 0.282 207 I C -2.391 173.724 176.117 -0.003 0.000 1.019 207 I CA -2.033 59.265 61.300 -0.003 0.000 1.130 207 I CB 1.565 39.562 38.000 -0.005 0.000 1.262 207 I HN 0.233 nan 8.210 nan 0.000 0.454 208 P HA 0.177 nan 4.420 nan 0.000 0.271 208 P C -0.848 176.443 177.300 -0.015 0.000 1.216 208 P CA -0.081 63.014 63.100 -0.009 0.000 0.776 208 P CB 0.662 32.356 31.700 -0.011 0.000 0.881 209 N N -0.465 118.228 118.700 -0.011 0.000 2.927 209 N HA 0.244 4.975 4.740 -0.015 0.000 0.248 209 N C -1.014 174.490 175.510 -0.011 0.000 1.443 209 N CA -0.478 52.561 53.050 -0.017 0.000 0.870 209 N CB 1.614 40.090 38.487 -0.020 0.000 1.444 209 N HN 0.378 nan 8.380 nan 0.000 0.519 210 S N -0.341 115.350 115.700 -0.014 0.000 2.617 210 S HA 0.401 4.861 4.470 -0.015 0.000 0.269 210 S C 0.017 174.615 174.600 -0.003 0.000 1.292 210 S CA -0.241 57.953 58.200 -0.009 0.000 1.010 210 S CB 1.741 64.934 63.200 -0.011 0.000 0.944 210 S HN 0.473 nan 8.310 nan 0.000 0.536 211 T N 0.052 114.605 114.554 -0.000 0.000 2.893 211 T HA 0.591 4.932 4.350 -0.015 0.000 0.291 211 T C 1.300 175.999 174.700 -0.000 0.000 1.028 211 T CA -0.097 62.005 62.100 0.003 0.000 0.995 211 T CB 0.967 69.841 68.868 0.010 0.000 1.051 211 T HN 0.768 nan 8.240 nan 0.000 0.470 212 G N 2.264 111.063 108.800 -0.001 0.000 2.433 212 G HA2 -0.026 3.925 3.960 -0.015 0.000 0.216 212 G HA3 -0.026 3.925 3.960 -0.015 0.000 0.216 212 G C 1.831 176.730 174.900 -0.001 0.000 1.186 212 G CA 1.133 46.233 45.100 -0.001 0.000 0.779 212 G HN 1.056 nan 8.290 nan 0.000 0.543 213 A N 1.568 124.386 122.820 -0.005 0.000 1.906 213 A HA -0.109 4.202 4.320 -0.015 0.000 0.222 213 A C 2.869 180.446 177.584 -0.011 0.000 1.282 213 A CA 3.391 55.421 52.037 -0.012 0.000 0.675 213 A CB -1.334 17.650 19.000 -0.026 0.000 0.838 213 A HN 1.394 nan 8.150 nan 0.000 0.469 214 A N -1.818 120.996 122.820 -0.009 0.000 1.971 214 A HA -0.353 3.957 4.320 -0.015 0.000 0.231 214 A C 1.969 179.549 177.584 -0.006 0.000 1.546 214 A CA 2.844 54.877 52.037 -0.007 0.000 0.716 214 A CB -0.380 18.618 19.000 -0.004 0.000 0.839 214 A HN 0.526 nan 8.150 nan 0.000 0.513 215 K N -3.190 117.208 120.400 -0.003 0.000 2.544 215 K HA 0.419 4.730 4.320 -0.015 0.000 0.213 215 K C 1.931 178.532 176.600 0.002 0.000 1.392 215 K CA 0.748 57.034 56.287 -0.001 0.000 0.980 215 K CB -0.490 32.011 32.500 0.001 0.000 1.177 215 K HN 0.424 nan 8.250 nan 0.000 0.570 216 A N 1.787 124.610 122.820 0.005 0.000 1.997 216 A HA -0.202 4.109 4.320 -0.015 0.000 0.221 216 A C 2.073 179.660 177.584 0.004 0.000 1.172 216 A CA 1.508 53.552 52.037 0.011 0.000 0.645 216 A CB -0.564 18.447 19.000 0.018 0.000 0.813 216 A HN 0.211 nan 8.150 nan 0.000 0.454 217 I N 0.079 120.646 120.570 -0.005 0.000 2.335 217 I HA -0.154 4.007 4.170 -0.015 0.000 0.251 217 I C 2.247 178.357 176.117 -0.013 0.000 1.129 217 I CA 1.481 62.773 61.300 -0.013 0.000 1.402 217 I CB -0.534 37.454 38.000 -0.020 0.000 1.069 217 I HN 0.227 nan 8.210 nan 0.000 0.424 218 G N -0.453 108.342 108.800 -0.007 0.000 2.448 218 G HA2 -0.198 3.753 3.960 -0.015 0.000 0.218 218 G HA3 -0.198 3.753 3.960 -0.015 0.000 0.218 218 G C 1.759 176.655 174.900 -0.007 0.000 1.135 218 G CA 0.402 45.497 45.100 -0.008 0.000 0.784 218 G HN 0.359 nan 8.290 nan 0.000 0.543 219 K N -0.210 120.189 120.400 -0.002 0.000 2.228 219 K HA 0.111 4.422 4.320 -0.015 0.000 0.202 219 K C 2.355 178.953 176.600 -0.004 0.000 1.051 219 K CA 0.411 56.699 56.287 0.002 0.000 0.960 219 K CB 0.163 32.670 32.500 0.012 0.000 0.743 219 K HN 0.224 nan 8.250 nan 0.000 0.458 220 V N 1.039 120.947 119.914 -0.009 0.000 2.500 220 V HA -0.004 4.107 4.120 -0.015 0.000 0.243 220 V C 1.040 177.112 176.094 -0.037 0.000 1.039 220 V CA 0.974 63.261 62.300 -0.021 0.000 1.053 220 V CB 0.056 31.868 31.823 -0.019 0.000 0.695 220 V HN 0.162 nan 8.190 nan 0.000 0.463 221 I N 0.706 121.255 120.570 -0.035 0.000 2.621 221 I HA 0.239 4.400 4.170 -0.015 0.000 0.276 221 I C -1.884 174.215 176.117 -0.029 0.000 1.118 221 I CA -1.516 59.759 61.300 -0.041 0.000 1.159 221 I CB 1.493 39.466 38.000 -0.046 0.000 1.357 221 I HN 0.103 nan 8.210 nan 0.000 0.513 222 P HA -0.252 nan 4.420 nan 0.000 0.216 222 P C 1.446 178.735 177.300 -0.018 0.000 1.154 222 P CA 1.346 64.435 63.100 -0.019 0.000 0.865 222 P CB 0.081 31.770 31.700 -0.019 0.000 0.789 223 E N 0.691 120.879 120.200 -0.021 0.000 2.463 223 E HA -0.156 4.184 4.350 -0.015 0.000 0.201 223 E C 1.337 177.929 176.600 -0.014 0.000 1.045 223 E CA 0.970 57.359 56.400 -0.018 0.000 0.872 223 E CB -0.932 28.755 29.700 -0.022 0.000 0.797 223 E HN 0.439 nan 8.360 nan 0.000 0.538 224 I N -1.566 118.995 120.570 -0.015 0.000 3.936 224 I HA 0.314 4.474 4.170 -0.015 0.000 0.330 224 I C -0.065 176.047 176.117 -0.008 0.000 1.509 224 I CA -0.845 60.449 61.300 -0.010 0.000 1.126 224 I CB 0.160 38.154 38.000 -0.010 0.000 1.115 224 I HN -0.326 nan 8.210 nan 0.000 0.424 225 D N 2.584 122.979 120.400 -0.009 0.000 2.533 225 D HA 0.190 4.821 4.640 -0.015 0.000 0.236 225 D C 1.594 177.892 176.300 -0.004 0.000 1.137 225 D CA 1.918 55.914 54.000 -0.006 0.000 0.867 225 D CB 0.916 41.712 40.800 -0.005 0.000 1.170 225 D HN 0.575 nan 8.370 nan 0.000 0.474 226 G N 3.651 112.449 108.800 -0.003 0.000 2.175 226 G HA2 -0.387 3.564 3.960 -0.015 0.000 0.265 226 G HA3 -0.387 3.564 3.960 -0.015 0.000 0.265 226 G C 1.099 175.998 174.900 -0.002 0.000 0.979 226 G CA 0.872 45.971 45.100 -0.002 0.000 0.663 226 G HN 0.610 nan 8.290 nan 0.000 0.533 227 K N -0.845 119.553 120.400 -0.002 0.000 2.400 227 K HA 0.389 4.700 4.320 -0.015 0.000 0.194 227 K C 0.834 177.434 176.600 -0.001 0.000 1.033 227 K CA 0.312 56.598 56.287 -0.000 0.000 1.021 227 K CB 0.293 32.793 32.500 0.001 0.000 0.808 227 K HN 0.410 nan 8.250 nan 0.000 0.505 228 L N 0.446 121.668 121.223 -0.003 0.000 2.362 228 L HA 0.416 4.747 4.340 -0.015 0.000 0.271 228 L C -0.763 176.105 176.870 -0.004 0.000 1.002 228 L CA -0.888 53.950 54.840 -0.004 0.000 0.818 228 L CB 1.807 43.862 42.059 -0.006 0.000 1.298 228 L HN -0.114 nan 8.230 nan 0.000 0.420 229 D N -0.106 120.292 120.400 -0.004 0.000 2.752 229 D HA 0.848 5.479 4.640 -0.015 0.000 0.313 229 D C -0.602 175.695 176.300 -0.005 0.000 1.225 229 D CA 0.398 54.395 54.000 -0.004 0.000 0.976 229 D CB 2.620 43.418 40.800 -0.003 0.000 1.443 229 D HN 0.763 nan 8.370 nan 0.000 0.515 230 G N -1.697 107.101 108.800 -0.004 0.000 2.369 230 G HA2 0.528 4.479 3.960 -0.015 0.000 0.295 230 G HA3 0.528 4.479 3.960 -0.015 0.000 0.295 230 G C -0.656 174.242 174.900 -0.003 0.000 1.298 230 G CA 0.029 45.127 45.100 -0.004 0.000 0.940 230 G HN 0.767 nan 8.290 nan 0.000 0.536 231 G N -1.448 107.351 108.800 -0.001 0.000 2.975 231 G HA2 1.031 4.982 3.960 -0.015 0.000 0.291 231 G HA3 1.031 4.982 3.960 -0.015 0.000 0.291 231 G C -0.471 174.433 174.900 0.008 0.000 1.334 231 G CA 0.459 45.559 45.100 0.001 0.000 0.843 231 G HN 2.060 nan 8.290 nan 0.000 0.548 232 A N -0.747 122.078 122.820 0.010 0.000 2.356 232 A HA 0.782 5.093 4.320 -0.015 0.000 0.323 232 A C -0.907 176.683 177.584 0.011 0.000 1.119 232 A CA -0.556 51.491 52.037 0.018 0.000 0.790 232 A CB 1.734 20.749 19.000 0.025 0.000 1.273 232 A HN 0.342 nan 8.150 nan 0.000 0.452 233 Q N 1.919 121.727 119.800 0.013 0.000 2.363 233 Q HA 0.294 4.625 4.340 -0.015 0.000 0.265 233 Q C -0.876 175.138 176.000 0.024 0.000 1.032 233 Q CA -0.422 55.389 55.803 0.013 0.000 0.746 233 Q CB 1.572 30.314 28.738 0.007 0.000 1.237 233 Q HN 0.634 nan 8.270 nan 0.000 0.475 234 R N 1.370 121.889 120.500 0.032 0.000 2.347 234 R HA 0.379 4.710 4.340 -0.015 0.000 0.304 234 R C 0.401 176.744 176.300 0.072 0.000 1.072 234 R CA -0.180 55.955 56.100 0.057 0.000 0.980 234 R CB 0.570 30.911 30.300 0.068 0.000 0.986 234 R HN 0.442 nan 8.270 nan 0.000 0.448 235 V N 0.488 120.460 119.914 0.096 0.000 3.074 235 V HA 0.523 4.634 4.120 -0.015 0.000 0.314 235 V C -2.439 173.779 176.094 0.207 0.000 1.117 235 V CA -2.700 59.663 62.300 0.105 0.000 1.014 235 V CB 2.366 34.229 31.823 0.067 0.000 1.057 235 V HN 0.442 nan 8.190 nan 0.000 0.438 236 P HA 0.198 nan 4.420 nan 0.000 0.238 236 P C -0.275 177.194 177.300 0.282 0.000 1.714 236 P CA 0.327 63.604 63.100 0.295 0.000 0.908 236 P CB -0.472 31.303 31.700 0.126 0.000 1.893 237 V N -3.499 116.518 119.914 0.171 0.000 2.715 237 V HA 0.772 4.883 4.120 -0.015 0.000 0.310 237 V C 1.065 176.972 176.094 -0.311 0.000 1.054 237 V CA -0.762 61.538 62.300 0.001 0.000 0.928 237 V CB 1.645 33.458 31.823 -0.016 0.000 1.007 237 V HN -0.011 nan 8.190 nan 0.000 0.437 238 A N 2.441 125.051 122.820 -0.349 0.000 2.072 238 A HA 0.441 4.751 4.320 -0.015 0.000 0.216 238 A C 1.111 178.452 177.584 -0.404 0.000 1.156 238 A CA 1.293 52.953 52.037 -0.628 0.000 0.701 238 A CB -0.094 18.730 19.000 -0.294 0.000 0.816 238 A HN 1.107 nan 8.150 nan 0.000 0.458 239 T N -2.464 111.947 114.554 -0.239 0.000 2.786 239 T HA 0.536 4.876 4.350 -0.015 0.000 0.316 239 T C -0.770 173.858 174.700 -0.120 0.000 1.503 239 T CA 0.632 62.632 62.100 -0.167 0.000 1.019 239 T CB 1.286 70.086 68.868 -0.113 0.000 1.415 239 T HN 1.884 nan 8.240 nan 0.000 0.496 240 G N 1.782 110.512 108.800 -0.117 0.000 3.209 240 G HA2 0.289 4.240 3.960 -0.015 0.000 0.686 240 G HA3 0.289 4.240 3.960 -0.015 0.000 0.686 240 G C -0.678 174.148 174.900 -0.124 0.000 1.065 240 G CA -0.139 44.908 45.100 -0.088 0.000 0.812 240 G HN 0.968 nan 8.290 nan 0.000 0.573 241 S N -0.031 115.537 115.700 -0.221 0.000 2.638 241 S HA 0.860 5.321 4.470 -0.015 0.000 0.274 241 S C -1.131 173.351 174.600 -0.197 0.000 1.157 241 S CA -0.736 57.248 58.200 -0.359 0.000 0.826 241 S CB 2.136 64.817 63.200 -0.866 0.000 1.139 241 S HN 1.817 nan 8.310 nan 0.000 0.474 242 L N 1.432 122.569 121.223 -0.143 0.000 2.476 242 L HA 0.619 4.950 4.340 -0.015 0.000 0.269 242 L C -1.110 175.749 176.870 -0.019 0.000 0.965 242 L CA 0.197 54.907 54.840 -0.216 0.000 0.845 242 L CB 1.918 43.586 42.059 -0.652 0.000 1.259 242 L HN 0.678 nan 8.230 nan 0.000 0.403 243 T N 4.023 118.612 114.554 0.058 0.000 2.749 243 T HA 0.437 4.778 4.350 -0.015 0.000 0.287 243 T C -0.533 174.119 174.700 -0.079 0.000 0.970 243 T CA -0.335 61.780 62.100 0.024 0.000 0.980 243 T CB 0.726 69.608 68.868 0.022 0.000 0.924 243 T HN 0.533 nan 8.240 nan 0.000 0.456 244 E N 2.232 122.388 120.200 -0.074 0.000 2.179 244 E HA 0.523 4.864 4.350 -0.015 0.000 0.275 244 E C -1.167 175.407 176.600 -0.043 0.000 0.945 244 E CA -0.875 55.474 56.400 -0.085 0.000 0.792 244 E CB 2.007 31.653 29.700 -0.089 0.000 1.125 244 E HN 0.232 nan 8.360 nan 0.000 0.397 245 L N 2.149 123.355 121.223 -0.029 0.000 2.409 245 L HA 0.411 4.742 4.340 -0.015 0.000 0.272 245 L C -1.194 175.674 176.870 -0.004 0.000 0.980 245 L CA -0.142 54.694 54.840 -0.007 0.000 0.826 245 L CB 2.274 44.343 42.059 0.016 0.000 1.268 245 L HN 0.363 nan 8.230 nan 0.000 0.407 246 T N 4.905 119.455 114.554 -0.007 0.000 2.815 246 T HA 0.716 5.057 4.350 -0.015 0.000 0.289 246 T C -0.762 173.935 174.700 -0.005 0.000 1.000 246 T CA -0.444 61.651 62.100 -0.009 0.000 0.958 246 T CB 1.230 70.089 68.868 -0.014 0.000 0.944 246 T HN 0.594 nan 8.240 nan 0.000 0.442 247 V N 0.626 120.537 119.914 -0.005 0.000 3.078 247 V HA 0.894 5.005 4.120 -0.015 0.000 0.311 247 V C -0.816 175.272 176.094 -0.009 0.000 1.138 247 V CA -1.017 61.281 62.300 -0.002 0.000 1.007 247 V CB 2.004 33.833 31.823 0.008 0.000 1.045 247 V HN 0.532 nan 8.190 nan 0.000 0.432 248 V N 3.988 123.901 119.914 -0.003 0.000 2.398 248 V HA 0.550 4.661 4.120 -0.015 0.000 0.286 248 V C -0.035 176.063 176.094 0.007 0.000 1.026 248 V CA -0.298 62.000 62.300 -0.003 0.000 0.868 248 V CB 1.177 33.000 31.823 -0.000 0.000 0.982 248 V HN 0.796 nan 8.190 nan 0.000 0.443 249 L N 3.116 124.341 121.223 0.004 0.000 2.332 249 L HA 0.536 4.867 4.340 -0.015 0.000 0.269 249 L C 1.239 178.135 176.870 0.043 0.000 1.016 249 L CA -0.515 54.346 54.840 0.034 0.000 0.809 249 L CB 1.535 43.610 42.059 0.027 0.000 1.280 249 L HN 0.530 nan 8.230 nan 0.000 0.447 250 E N 0.202 120.444 120.200 0.070 0.000 2.046 250 E HA -0.039 4.302 4.350 -0.015 0.000 0.190 250 E C -0.035 176.603 176.600 0.064 0.000 0.982 250 E CA 0.950 57.384 56.400 0.058 0.000 0.800 250 E CB 0.256 29.988 29.700 0.053 0.000 0.756 250 E HN 0.354 nan 8.360 nan 0.000 0.449 251 K N 1.594 122.058 120.400 0.106 0.000 2.368 251 K HA 0.077 4.388 4.320 -0.015 0.000 0.282 251 K C -0.076 176.556 176.600 0.054 0.000 1.035 251 K CA 0.047 56.397 56.287 0.104 0.000 0.973 251 K CB 1.003 33.624 32.500 0.201 0.000 0.957 251 K HN -0.040 nan 8.250 nan 0.000 0.474 252 Q N 0.706 120.526 119.800 0.034 0.000 2.293 252 Q HA 0.132 4.463 4.340 -0.015 0.000 0.216 252 Q C -0.830 175.178 176.000 0.013 0.000 1.003 252 Q CA -0.023 55.785 55.803 0.010 0.000 0.995 252 Q CB 0.897 29.639 28.738 0.006 0.000 1.172 252 Q HN 0.568 nan 8.270 nan 0.000 0.518 253 D N -1.586 118.814 120.400 -0.000 0.000 2.870 253 D HA -0.148 4.483 4.640 -0.015 0.000 0.228 253 D C -1.141 175.160 176.300 0.001 0.000 1.147 253 D CA 0.392 54.394 54.000 0.004 0.000 0.757 253 D CB -1.253 39.557 40.800 0.016 0.000 1.091 253 D HN 0.091 nan 8.370 nan 0.000 0.429 254 V N 0.366 120.258 119.914 -0.036 0.000 2.686 254 V HA 0.467 4.578 4.120 -0.015 0.000 0.295 254 V C 1.209 177.260 176.094 -0.072 0.000 1.055 254 V CA 0.532 62.778 62.300 -0.089 0.000 1.050 254 V CB 1.600 33.266 31.823 -0.261 0.000 0.984 254 V HN 0.366 nan 8.190 nan 0.000 0.482 255 T N 1.117 115.642 114.554 -0.049 0.000 2.950 255 T HA 0.449 4.790 4.350 -0.015 0.000 0.288 255 T C 0.933 175.618 174.700 -0.025 0.000 1.035 255 T CA -0.576 61.509 62.100 -0.024 0.000 1.028 255 T CB 1.651 70.525 68.868 0.010 0.000 1.109 255 T HN 0.129 nan 8.240 nan 0.000 0.514 256 V N 1.013 120.927 119.914 -0.000 0.000 2.332 256 V HA -0.124 3.987 4.120 -0.015 0.000 0.248 256 V C 2.831 178.964 176.094 0.065 0.000 1.055 256 V CA 2.443 64.761 62.300 0.030 0.000 1.038 256 V CB -1.021 30.823 31.823 0.036 0.000 0.651 256 V HN 1.022 nan 8.190 nan 0.000 0.450 257 E N 0.129 120.364 120.200 0.058 0.000 2.077 257 E HA -0.226 4.115 4.350 -0.015 0.000 0.193 257 E C 2.259 178.908 176.600 0.081 0.000 0.989 257 E CA 1.555 57.998 56.400 0.071 0.000 0.800 257 E CB -0.231 29.501 29.700 0.053 0.000 0.746 257 E HN 0.696 nan 8.360 nan 0.000 0.452 258 Q N -0.565 119.283 119.800 0.081 0.000 2.046 258 Q HA -0.111 4.220 4.340 -0.015 0.000 0.200 258 Q C 2.300 178.418 176.000 0.197 0.000 0.975 258 Q CA 1.646 57.534 55.803 0.141 0.000 0.836 258 Q CB -0.074 28.776 28.738 0.185 0.000 0.896 258 Q HN 0.185 nan 8.270 nan 0.000 0.428 259 V N 1.911 121.885 119.914 0.100 0.000 2.255 259 V HA -0.304 3.807 4.120 -0.015 0.000 0.247 259 V C 1.849 178.011 176.094 0.114 0.000 1.051 259 V CA 1.970 64.327 62.300 0.096 0.000 1.018 259 V CB -0.723 31.099 31.823 -0.000 0.000 0.641 259 V HN 0.392 nan 8.190 nan 0.000 0.445 260 N N -0.011 118.786 118.700 0.162 0.000 2.043 260 N HA -0.186 4.545 4.740 -0.015 0.000 0.193 260 N C 1.896 177.447 175.510 0.068 0.000 1.037 260 N CA 1.486 54.680 53.050 0.239 0.000 0.851 260 N CB -0.498 38.198 38.487 0.348 0.000 1.027 260 N HN 0.465 nan 8.380 nan 0.000 0.422 261 E N 0.830 121.049 120.200 0.031 0.000 2.130 261 E HA -0.148 4.193 4.350 -0.015 0.000 0.196 261 E C 1.803 178.348 176.600 -0.093 0.000 0.998 261 E CA 1.001 57.361 56.400 -0.066 0.000 0.806 261 E CB -0.188 29.502 29.700 -0.017 0.000 0.738 261 E HN 0.350 nan 8.360 nan 0.000 0.459 262 A N 0.883 123.695 122.820 -0.013 0.000 1.902 262 A HA -0.189 4.122 4.320 -0.015 0.000 0.217 262 A C 2.167 179.701 177.584 -0.083 0.000 1.181 262 A CA 1.555 53.578 52.037 -0.022 0.000 0.623 262 A CB -0.321 18.737 19.000 0.096 0.000 0.818 262 A HN 0.146 nan 8.150 nan 0.000 0.443 263 M N -0.475 119.022 119.600 -0.172 0.000 2.099 263 M HA -0.094 4.377 4.480 -0.015 0.000 0.262 263 M C 2.126 178.238 176.300 -0.314 0.000 1.067 263 M CA 1.972 57.105 55.300 -0.277 0.000 1.124 263 M CB -1.243 30.830 32.600 -0.877 0.000 1.353 263 M HN 0.555 nan 8.290 nan 0.000 0.410 264 K N 0.858 120.962 120.400 -0.494 0.000 2.020 264 K HA -0.185 4.125 4.320 -0.015 0.000 0.212 264 K C 1.558 177.941 176.600 -0.362 0.000 1.050 264 K CA 2.008 57.844 56.287 -0.751 0.000 0.929 264 K CB -0.203 31.625 32.500 -1.119 0.000 0.714 264 K HN 0.407 nan 8.250 nan 0.000 0.443 265 N N -0.481 118.073 118.700 -0.243 0.000 2.430 265 N HA -0.143 4.588 4.740 -0.015 0.000 0.186 265 N C 1.026 176.493 175.510 -0.071 0.000 1.032 265 N CA 0.642 53.611 53.050 -0.136 0.000 0.893 265 N CB 0.013 38.438 38.487 -0.105 0.000 0.957 265 N HN 0.275 nan 8.380 nan 0.000 0.442 266 A N 0.465 123.262 122.820 -0.038 0.000 2.348 266 A HA 0.123 4.434 4.320 -0.015 0.000 0.224 266 A C 0.782 178.461 177.584 0.159 0.000 1.227 266 A CA -0.410 51.678 52.037 0.085 0.000 0.885 266 A CB 0.084 19.192 19.000 0.180 0.000 0.933 266 A HN 0.240 nan 8.150 nan 0.000 0.506 267 S N 1.434 117.132 115.700 -0.004 0.000 2.564 267 S HA 0.406 4.867 4.470 -0.015 0.000 0.278 267 S C 0.050 174.701 174.600 0.085 0.000 1.333 267 S CA 0.016 58.199 58.200 -0.029 0.000 1.048 267 S CB 0.431 63.513 63.200 -0.196 0.000 0.900 267 S HN 0.721 nan 8.310 nan 0.000 0.505 268 N N 0.892 119.695 118.700 0.173 0.000 3.621 268 N HA 0.205 4.936 4.740 -0.015 0.000 0.345 268 N C 0.351 176.038 175.510 0.296 0.000 1.646 268 N CA -0.614 52.555 53.050 0.199 0.000 0.731 268 N CB 0.253 38.856 38.487 0.193 0.000 2.435 268 N HN 0.652 nan 8.380 nan 0.000 0.613 269 E N 0.518 120.886 120.200 0.279 0.000 2.358 269 E HA 0.054 4.395 4.350 -0.015 0.000 0.195 269 E C 0.650 177.481 176.600 0.384 0.000 1.010 269 E CA 0.906 57.487 56.400 0.301 0.000 0.856 269 E CB -0.022 29.766 29.700 0.147 0.000 0.795 269 E HN 0.447 nan 8.360 nan 0.000 0.504 270 S N -0.219 115.708 115.700 0.378 0.000 2.470 270 S HA 0.125 4.586 4.470 -0.015 0.000 0.222 270 S C -0.179 174.702 174.600 0.468 0.000 1.024 270 S CA -0.136 58.291 58.200 0.377 0.000 0.931 270 S CB 0.020 63.414 63.200 0.324 0.000 0.791 270 S HN 0.293 nan 8.310 nan 0.000 0.513 271 F N 2.244 122.316 119.950 0.203 0.000 2.500 271 F HA 0.663 5.181 4.527 -0.015 0.000 0.349 271 F C 0.223 175.960 175.800 -0.105 0.000 1.127 271 F CA -1.694 56.351 58.000 0.075 0.000 0.998 271 F CB 0.445 39.486 39.000 0.068 0.000 1.237 271 F HN 0.000 nan 8.300 nan 0.000 0.439 272 G N 3.762 112.224 108.800 -0.563 0.000 2.502 272 G HA2 0.387 4.338 3.960 -0.015 0.000 0.305 272 G HA3 0.387 4.338 3.960 -0.015 0.000 0.305 272 G C -2.289 172.273 174.900 -0.562 0.000 1.190 272 G CA -0.451 44.001 45.100 -1.081 0.000 0.933 272 G HN 0.613 nan 8.290 nan 0.000 0.503 273 Y N -0.462 119.560 120.300 -0.463 0.000 2.421 273 Y HA 0.620 5.161 4.550 -0.015 0.000 0.339 273 Y C -0.317 175.528 175.900 -0.091 0.000 0.996 273 Y CA -0.698 57.265 58.100 -0.228 0.000 1.046 273 Y CB 2.515 40.842 38.460 -0.221 0.000 1.226 273 Y HN 0.740 nan 8.280 nan 0.000 0.445 274 T N 4.033 118.252 114.554 -0.559 0.000 2.900 274 T HA 0.384 4.725 4.350 -0.015 0.000 0.303 274 T C -0.528 173.905 174.700 -0.445 0.000 1.142 274 T CA -0.459 61.429 62.100 -0.354 0.000 1.007 274 T CB 1.571 70.348 68.868 -0.152 0.000 1.156 274 T HN 0.857 nan 8.240 nan 0.000 0.490 275 E N 1.222 121.296 120.200 -0.210 0.000 2.660 275 E HA 0.177 4.518 4.350 -0.015 0.000 0.216 275 E C -0.890 175.675 176.600 -0.058 0.000 0.986 275 E CA -0.372 55.957 56.400 -0.119 0.000 1.037 275 E CB 0.629 30.319 29.700 -0.017 0.000 1.041 275 E HN 0.485 nan 8.360 nan 0.000 0.480 276 D N 1.879 122.241 120.400 -0.064 0.000 2.256 276 D HA 0.058 4.689 4.640 -0.015 0.000 0.250 276 D C -0.043 176.228 176.300 -0.048 0.000 1.093 276 D CA -0.012 53.959 54.000 -0.048 0.000 0.882 276 D CB 0.984 41.751 40.800 -0.055 0.000 1.185 276 D HN -0.005 nan 8.370 nan 0.000 0.437 277 E N 1.929 122.109 120.200 -0.033 0.000 2.614 277 E HA 0.078 4.419 4.350 -0.015 0.000 0.321 277 E C 0.431 176.999 176.600 -0.054 0.000 1.354 277 E CA -0.105 56.284 56.400 -0.018 0.000 1.469 277 E CB -0.457 29.239 29.700 -0.007 0.000 1.197 277 E HN 0.448 nan 8.360 nan 0.000 0.497 278 I N -1.733 118.766 120.570 -0.118 0.000 3.021 278 I HA 0.371 4.532 4.170 -0.015 0.000 0.303 278 I C 0.418 176.326 176.117 -0.348 0.000 1.044 278 I CA -0.991 60.151 61.300 -0.263 0.000 1.266 278 I CB 0.752 38.506 38.000 -0.410 0.000 1.447 278 I HN -0.093 nan 8.210 nan 0.000 0.593 279 V N 0.179 119.826 119.914 -0.446 0.000 3.155 279 V HA 0.472 4.583 4.120 -0.015 0.000 0.313 279 V C 1.173 176.851 176.094 -0.693 0.000 1.162 279 V CA 0.030 62.062 62.300 -0.448 0.000 1.048 279 V CB 0.905 32.641 31.823 -0.145 0.000 1.092 279 V HN 1.030 nan 8.190 nan 0.000 0.447 280 S N 0.918 116.374 115.700 -0.408 0.000 2.359 280 S HA -0.245 4.216 4.470 -0.015 0.000 0.223 280 S C 1.995 176.465 174.600 -0.216 0.000 1.039 280 S CA 2.194 60.249 58.200 -0.242 0.000 1.042 280 S CB -1.394 61.858 63.200 0.088 0.000 0.915 280 S HN 1.880 nan 8.310 nan 0.000 0.439 281 S N 2.248 117.856 115.700 -0.154 0.000 2.440 281 S HA -0.184 4.277 4.470 -0.015 0.000 0.240 281 S C 1.313 175.827 174.600 -0.143 0.000 1.014 281 S CA 1.329 59.458 58.200 -0.119 0.000 0.980 281 S CB -0.835 62.315 63.200 -0.084 0.000 0.775 281 S HN 0.520 nan 8.310 nan 0.000 0.499 282 D N 1.459 121.728 120.400 -0.219 0.000 2.310 282 D HA -0.031 4.600 4.640 -0.015 0.000 0.212 282 D C 1.889 178.079 176.300 -0.184 0.000 0.965 282 D CA 1.311 55.183 54.000 -0.213 0.000 0.879 282 D CB -0.056 40.575 40.800 -0.283 0.000 0.921 282 D HN 0.647 nan 8.370 nan 0.000 0.510 283 V N -2.353 117.447 119.914 -0.190 0.000 3.621 283 V HA 0.156 4.267 4.120 -0.015 0.000 0.285 283 V C 0.817 176.898 176.094 -0.022 0.000 1.346 283 V CA -0.342 61.910 62.300 -0.081 0.000 1.104 283 V CB -0.053 31.752 31.823 -0.030 0.000 0.913 283 V HN -0.234 nan 8.190 nan 0.000 0.432 284 V N 3.176 123.062 119.914 -0.047 0.000 2.509 284 V HA 0.483 4.594 4.120 -0.015 0.000 0.297 284 V C 1.724 177.809 176.094 -0.016 0.000 1.014 284 V CA 1.542 63.824 62.300 -0.029 0.000 1.127 284 V CB -0.385 31.412 31.823 -0.043 0.000 0.925 284 V HN 0.963 nan 8.190 nan 0.000 0.480 285 G N 3.979 112.780 108.800 0.002 0.000 2.195 285 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.246 285 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.246 285 G C 0.193 175.092 174.900 -0.000 0.000 0.984 285 G CA 0.232 45.332 45.100 0.000 0.000 0.633 285 G HN 0.946 nan 8.290 nan 0.000 0.525 286 M N 0.618 120.229 119.600 0.018 0.000 2.240 286 M HA 0.628 5.099 4.480 -0.015 0.000 0.333 286 M C 1.278 177.590 176.300 0.019 0.000 1.110 286 M CA 1.019 56.328 55.300 0.016 0.000 1.173 286 M CB 1.012 33.663 32.600 0.084 0.000 1.458 286 M HN 0.430 nan 8.290 nan 0.000 0.458 287 T N -1.623 112.889 114.554 -0.070 0.000 3.085 287 T HA 0.291 4.632 4.350 -0.015 0.000 0.264 287 T C -0.100 174.582 174.700 -0.031 0.000 1.019 287 T CA -0.387 61.675 62.100 -0.063 0.000 0.910 287 T CB -0.592 68.205 68.868 -0.118 0.000 1.059 287 T HN 0.670 nan 8.240 nan 0.000 0.542 288 Y N 1.271 121.629 120.300 0.097 0.000 2.497 288 Y HA 0.440 4.981 4.550 -0.015 0.000 0.334 288 Y C 1.946 177.948 175.900 0.170 0.000 1.199 288 Y CA -0.416 57.768 58.100 0.141 0.000 1.425 288 Y CB 0.711 39.273 38.460 0.170 0.000 1.291 288 Y HN 0.203 nan 8.280 nan 0.000 0.562 289 G N 0.853 109.863 108.800 0.350 0.000 2.650 289 G HA2 0.036 3.987 3.960 -0.015 0.000 0.214 289 G HA3 0.036 3.987 3.960 -0.015 0.000 0.214 289 G C 0.080 175.153 174.900 0.289 0.000 1.136 289 G CA 0.655 45.916 45.100 0.267 0.000 0.789 289 G HN 0.449 nan 8.290 nan 0.000 0.536 290 S N -1.474 114.451 115.700 0.374 0.000 2.556 290 S HA 0.452 4.913 4.470 -0.015 0.000 0.280 290 S C -2.282 172.571 174.600 0.423 0.000 1.141 290 S CA -0.643 57.791 58.200 0.390 0.000 0.883 290 S CB 1.325 64.728 63.200 0.337 0.000 1.103 290 S HN 0.356 nan 8.310 nan 0.000 0.453 291 L N 5.056 126.499 121.223 0.366 0.000 2.442 291 L HA 0.622 4.953 4.340 -0.015 0.000 0.261 291 L C -1.039 175.972 176.870 0.235 0.000 1.000 291 L CA -0.386 54.568 54.840 0.189 0.000 0.882 291 L CB 0.755 42.928 42.059 0.191 0.000 1.207 291 L HN 0.707 nan 8.230 nan 0.000 0.443 292 F N 4.017 123.961 119.950 -0.010 0.000 2.571 292 F HA 0.190 4.708 4.527 -0.015 0.000 0.384 292 F C 0.526 176.265 175.800 -0.103 0.000 1.058 292 F CA 0.289 58.288 58.000 -0.003 0.000 1.200 292 F CB 0.368 39.335 39.000 -0.055 0.000 1.077 292 F HN 0.578 nan 8.300 nan 0.000 0.558 293 D N 5.621 125.697 120.400 -0.540 0.000 2.428 293 D HA 0.285 4.916 4.640 -0.015 0.000 0.221 293 D C 0.642 176.551 176.300 -0.651 0.000 1.123 293 D CA 0.014 53.787 54.000 -0.378 0.000 0.869 293 D CB 1.385 42.164 40.800 -0.034 0.000 1.032 293 D HN 0.662 nan 8.370 nan 0.000 0.506 294 A N 2.800 125.357 122.820 -0.439 0.000 2.119 294 A HA -0.102 4.209 4.320 -0.015 0.000 0.217 294 A C 1.960 179.486 177.584 -0.097 0.000 1.153 294 A CA 1.559 53.503 52.037 -0.154 0.000 0.692 294 A CB -0.576 18.452 19.000 0.046 0.000 0.799 294 A HN 0.625 nan 8.150 nan 0.000 0.458 295 T N -2.878 111.609 114.554 -0.111 0.000 3.072 295 T HA -0.077 4.264 4.350 -0.015 0.000 0.266 295 T C 1.440 176.104 174.700 -0.059 0.000 1.127 295 T CA 1.364 63.434 62.100 -0.050 0.000 1.107 295 T CB -0.236 68.619 68.868 -0.022 0.000 0.910 295 T HN 0.589 nan 8.240 nan 0.000 0.513 296 Q N 0.814 120.541 119.800 -0.122 0.000 2.319 296 Q HA 0.154 4.485 4.340 -0.015 0.000 0.202 296 Q C -0.107 175.826 176.000 -0.111 0.000 0.896 296 Q CA -0.073 55.654 55.803 -0.127 0.000 0.942 296 Q CB 0.480 29.104 28.738 -0.189 0.000 1.083 296 Q HN 0.427 nan 8.270 nan 0.000 0.510 297 T N 1.959 116.466 114.554 -0.078 0.000 2.853 297 T HA 0.225 4.565 4.350 -0.015 0.000 0.298 297 T C -0.052 174.648 174.700 0.001 0.000 0.978 297 T CA 0.354 62.454 62.100 0.000 0.000 1.152 297 T CB 0.471 69.406 68.868 0.113 0.000 0.914 297 T HN 0.105 nan 8.240 nan 0.000 0.539 298 R N 1.855 122.353 120.500 -0.005 0.000 2.628 298 R HA 0.633 4.964 4.340 -0.015 0.000 0.288 298 R C -1.436 174.854 176.300 -0.016 0.000 0.980 298 R CA -0.804 55.289 56.100 -0.011 0.000 0.891 298 R CB 2.157 32.445 30.300 -0.020 0.000 1.188 298 R HN 0.366 nan 8.270 nan 0.000 0.450 299 V N 3.727 123.630 119.914 -0.019 0.000 2.487 299 V HA 0.387 4.498 4.120 -0.015 0.000 0.298 299 V C -0.593 175.487 176.094 -0.024 0.000 1.028 299 V CA -0.795 61.487 62.300 -0.031 0.000 0.860 299 V CB 1.665 33.464 31.823 -0.040 0.000 0.991 299 V HN 0.676 nan 8.190 nan 0.000 0.427 300 M N 5.234 124.819 119.600 -0.025 0.000 2.101 300 M HA 0.576 5.047 4.480 -0.015 0.000 0.340 300 M C -0.533 175.756 176.300 -0.019 0.000 1.057 300 M CA 0.053 55.342 55.300 -0.019 0.000 0.984 300 M CB 1.291 33.881 32.600 -0.017 0.000 1.560 300 M HN 0.490 nan 8.290 nan 0.000 0.435 301 S N 4.524 120.215 115.700 -0.015 0.000 2.566 301 S HA 0.716 5.177 4.470 -0.015 0.000 0.324 301 S C -0.914 173.681 174.600 -0.009 0.000 1.081 301 S CA -0.814 57.378 58.200 -0.013 0.000 1.105 301 S CB 0.981 64.174 63.200 -0.012 0.000 0.981 301 S HN 0.571 nan 8.310 nan 0.000 0.464 302 V N 3.375 123.285 119.914 -0.008 0.000 2.350 302 V HA 0.686 4.797 4.120 -0.015 0.000 0.285 302 V C 1.160 177.252 176.094 -0.004 0.000 1.014 302 V CA 0.071 62.368 62.300 -0.006 0.000 0.831 302 V CB 0.300 32.120 31.823 -0.006 0.000 1.000 302 V HN 1.148 nan 8.190 nan 0.000 0.433 303 G N 5.322 114.121 108.800 -0.003 0.000 2.685 303 G HA2 -0.388 3.563 3.960 -0.015 0.000 0.329 303 G HA3 -0.388 3.563 3.960 -0.015 0.000 0.329 303 G C 0.542 175.441 174.900 -0.002 0.000 1.271 303 G CA 1.142 46.241 45.100 -0.002 0.000 1.003 303 G HN 0.725 nan 8.290 nan 0.000 0.549 304 D N 1.264 121.663 120.400 -0.001 0.000 2.219 304 D HA 0.116 4.747 4.640 -0.015 0.000 0.205 304 D C 1.535 177.834 176.300 -0.002 0.000 0.970 304 D CA 1.116 55.116 54.000 -0.000 0.000 0.851 304 D CB 0.024 40.825 40.800 0.001 0.000 0.943 304 D HN 0.496 nan 8.370 nan 0.000 0.488 305 R N 0.533 121.031 120.500 -0.004 0.000 2.562 305 R HA 0.513 4.844 4.340 -0.015 0.000 0.298 305 R C -0.431 175.863 176.300 -0.010 0.000 0.961 305 R CA -0.575 55.521 56.100 -0.006 0.000 0.881 305 R CB 1.781 32.078 30.300 -0.004 0.000 1.159 305 R HN 0.028 nan 8.270 nan 0.000 0.450 306 Q N 2.183 121.975 119.800 -0.014 0.000 2.365 306 Q HA 0.472 4.803 4.340 -0.015 0.000 0.269 306 Q C -1.107 174.878 176.000 -0.025 0.000 1.061 306 Q CA -0.776 55.014 55.803 -0.023 0.000 0.816 306 Q CB 2.796 31.514 28.738 -0.033 0.000 1.325 306 Q HN 0.347 nan 8.270 nan 0.000 0.446 307 L N 2.414 123.621 121.223 -0.026 0.000 2.341 307 L HA 0.616 4.947 4.340 -0.015 0.000 0.278 307 L C -1.051 175.799 176.870 -0.035 0.000 1.005 307 L CA -0.927 53.898 54.840 -0.026 0.000 0.818 307 L CB 1.940 43.987 42.059 -0.019 0.000 1.259 307 L HN 0.358 nan 8.230 nan 0.000 0.418 308 V N 4.140 124.031 119.914 -0.039 0.000 2.495 308 V HA 0.437 4.548 4.120 -0.015 0.000 0.298 308 V C -0.283 175.797 176.094 -0.023 0.000 1.031 308 V CA -0.760 61.513 62.300 -0.045 0.000 0.871 308 V CB 2.067 33.840 31.823 -0.084 0.000 0.988 308 V HN 0.593 nan 8.190 nan 0.000 0.432 309 K N 3.727 124.118 120.400 -0.015 0.000 2.345 309 K HA 0.803 5.114 4.320 -0.015 0.000 0.255 309 K C -1.132 175.471 176.600 0.006 0.000 0.934 309 K CA -0.427 55.854 56.287 -0.010 0.000 0.801 309 K CB 2.094 34.578 32.500 -0.026 0.000 1.137 309 K HN 0.628 nan 8.250 nan 0.000 0.424 310 V N -0.686 119.239 119.914 0.019 0.000 3.141 310 V HA 0.987 5.098 4.120 -0.015 0.000 0.312 310 V C -1.195 174.850 176.094 -0.082 0.000 1.157 310 V CA -1.018 61.294 62.300 0.021 0.000 1.041 310 V CB 1.661 33.648 31.823 0.272 0.000 1.071 310 V HN 0.840 nan 8.190 nan 0.000 0.441 311 A N 0.772 123.448 122.820 -0.239 0.000 2.488 311 A HA 1.014 5.325 4.320 -0.015 0.000 0.298 311 A C -0.485 176.880 177.584 -0.364 0.000 1.044 311 A CA -0.164 51.698 52.037 -0.293 0.000 0.693 311 A CB 1.568 20.342 19.000 -0.377 0.000 1.272 311 A HN 2.459 nan 8.150 nan 0.000 0.402 312 A N 1.110 123.807 122.820 -0.204 0.000 2.356 312 A HA 0.727 5.038 4.320 -0.015 0.000 0.310 312 A C -1.172 176.398 177.584 -0.023 0.000 1.075 312 A CA -0.460 51.556 52.037 -0.035 0.000 0.746 312 A CB 0.526 19.651 19.000 0.209 0.000 1.221 312 A HN 0.849 nan 8.150 nan 0.000 0.443 313 W N 0.902 122.287 121.300 0.141 0.000 2.283 313 W HA 0.575 5.225 4.660 -0.016 0.000 0.341 313 W C -0.259 176.468 176.519 0.346 0.000 1.206 313 W CA 0.563 58.017 57.345 0.180 0.000 1.294 313 W CB 0.840 30.343 29.460 0.072 0.000 1.154 313 W HN 0.682 nan 8.180 nan 0.000 0.613 314 Y N -0.519 119.989 120.300 0.346 0.000 2.436 314 Y HA 0.274 4.815 4.550 -0.015 0.000 0.327 314 Y C -1.098 174.923 175.900 0.202 0.000 1.138 314 Y CA -2.211 56.038 58.100 0.250 0.000 1.042 314 Y CB 0.460 39.039 38.460 0.198 0.000 1.302 314 Y HN 0.311 nan 8.280 nan 0.000 0.439 315 D N 3.154 123.672 120.400 0.198 0.000 2.342 315 D HA 0.043 4.674 4.640 -0.015 0.000 0.260 315 D C 0.704 177.091 176.300 0.145 0.000 1.278 315 D CA 0.416 54.466 54.000 0.084 0.000 0.910 315 D CB 0.355 41.205 40.800 0.084 0.000 1.079 315 D HN 0.851 nan 8.370 nan 0.000 0.496 316 N N 2.862 121.572 118.700 0.017 0.000 2.364 316 N HA -0.188 4.543 4.740 -0.015 0.000 0.183 316 N C 1.006 176.609 175.510 0.155 0.000 1.022 316 N CA 1.038 54.179 53.050 0.152 0.000 0.883 316 N CB 0.102 38.599 38.487 0.016 0.000 0.965 316 N HN 0.487 nan 8.380 nan 0.000 0.438 317 E N -0.203 120.053 120.200 0.093 0.000 2.022 317 E HA -0.040 4.301 4.350 -0.015 0.000 0.190 317 E C 1.684 178.371 176.600 0.146 0.000 0.973 317 E CA 0.955 57.415 56.400 0.100 0.000 0.816 317 E CB -0.127 29.595 29.700 0.038 0.000 0.781 317 E HN 0.232 nan 8.360 nan 0.000 0.456 318 M N 0.803 120.468 119.600 0.108 0.000 2.288 318 M HA -0.011 4.460 4.480 -0.015 0.000 0.266 318 M C 2.092 178.462 176.300 0.117 0.000 1.072 318 M CA 1.302 56.658 55.300 0.093 0.000 1.132 318 M CB 0.093 32.725 32.600 0.053 0.000 1.386 318 M HN -0.103 nan 8.290 nan 0.000 0.432 319 S N -0.676 115.128 115.700 0.173 0.000 2.356 319 S HA -0.183 4.278 4.470 -0.015 0.000 0.223 319 S C 1.792 176.514 174.600 0.203 0.000 1.032 319 S CA 1.520 59.845 58.200 0.210 0.000 1.005 319 S CB -0.690 62.697 63.200 0.311 0.000 0.867 319 S HN 0.656 nan 8.310 nan 0.000 0.449 320 Y N 2.463 122.847 120.300 0.139 0.000 2.200 320 Y HA -0.172 4.368 4.550 -0.015 0.000 0.290 320 Y C 2.594 178.536 175.900 0.071 0.000 1.137 320 Y CA 1.803 59.968 58.100 0.109 0.000 1.163 320 Y CB -0.908 37.622 38.460 0.117 0.000 0.988 320 Y HN 0.173 nan 8.280 nan 0.000 0.518 321 T N 0.614 115.233 114.554 0.109 0.000 2.746 321 T HA -0.220 4.121 4.350 -0.015 0.000 0.267 321 T C 2.111 176.762 174.700 -0.082 0.000 1.039 321 T CA 1.471 63.578 62.100 0.012 0.000 1.142 321 T CB -0.793 68.123 68.868 0.081 0.000 0.866 321 T HN 0.491 nan 8.240 nan 0.000 0.444 322 A N 1.333 124.121 122.820 -0.054 0.000 1.902 322 A HA -0.152 4.159 4.320 -0.015 0.000 0.217 322 A C 2.404 179.890 177.584 -0.162 0.000 1.181 322 A CA 1.218 53.200 52.037 -0.090 0.000 0.623 322 A CB -0.479 18.491 19.000 -0.050 0.000 0.818 322 A HN 0.334 nan 8.150 nan 0.000 0.443 323 Q N -1.058 118.648 119.800 -0.156 0.000 2.046 323 Q HA -0.107 4.224 4.340 -0.015 0.000 0.200 323 Q C 2.154 178.002 176.000 -0.252 0.000 0.975 323 Q CA 1.328 57.026 55.803 -0.174 0.000 0.836 323 Q CB -0.555 28.116 28.738 -0.110 0.000 0.896 323 Q HN 0.591 nan 8.270 nan 0.000 0.428 324 L N 0.298 121.307 121.223 -0.357 0.000 2.046 324 L HA -0.139 4.192 4.340 -0.015 0.000 0.208 324 L C 2.205 178.967 176.870 -0.181 0.000 1.077 324 L CA 1.243 55.902 54.840 -0.302 0.000 0.747 324 L CB -0.418 41.427 42.059 -0.357 0.000 0.896 324 L HN -0.054 nan 8.230 nan 0.000 0.432 325 V N -0.575 119.231 119.914 -0.179 0.000 2.515 325 V HA -0.238 3.873 4.120 -0.015 0.000 0.250 325 V C 2.629 178.583 176.094 -0.233 0.000 1.058 325 V CA 1.769 63.974 62.300 -0.159 0.000 1.064 325 V CB -0.692 31.053 31.823 -0.129 0.000 0.675 325 V HN 0.426 nan 8.190 nan 0.000 0.461 326 R N -0.179 120.087 120.500 -0.390 0.000 2.092 326 R HA -0.105 4.226 4.340 -0.015 0.000 0.231 326 R C 2.419 178.408 176.300 -0.518 0.000 1.119 326 R CA 1.849 57.516 56.100 -0.722 0.000 0.970 326 R CB -0.702 28.702 30.300 -1.493 0.000 0.864 326 R HN 0.462 nan 8.270 nan 0.000 0.440 327 T N 1.534 115.961 114.554 -0.211 0.000 2.777 327 T HA -0.107 4.234 4.350 -0.015 0.000 0.266 327 T C 1.633 176.391 174.700 0.097 0.000 1.040 327 T CA 0.997 63.177 62.100 0.134 0.000 1.141 327 T CB -0.205 68.740 68.868 0.129 0.000 0.868 327 T HN 0.062 nan 8.240 nan 0.000 0.444 328 L N 1.833 123.052 121.223 -0.007 0.000 1.989 328 L HA -0.021 4.310 4.340 -0.015 0.000 0.211 328 L C 2.605 179.475 176.870 0.001 0.000 1.071 328 L CA 2.169 57.003 54.840 -0.010 0.000 0.749 328 L CB -1.214 40.816 42.059 -0.049 0.000 0.890 328 L HN 0.228 nan 8.230 nan 0.000 0.431 329 A N -1.896 120.908 122.820 -0.026 0.000 1.933 329 A HA -0.266 4.045 4.320 -0.015 0.000 0.218 329 A C 2.285 179.902 177.584 0.055 0.000 1.175 329 A CA 1.800 53.827 52.037 -0.017 0.000 0.628 329 A CB -1.092 17.872 19.000 -0.060 0.000 0.814 329 A HN 0.652 nan 8.150 nan 0.000 0.444 330 Y N -0.401 119.904 120.300 0.009 0.000 2.184 330 Y HA -0.065 4.476 4.550 -0.015 0.000 0.290 330 Y C 2.017 177.957 175.900 0.066 0.000 1.129 330 Y CA 1.545 59.695 58.100 0.083 0.000 1.144 330 Y CB -0.290 38.298 38.460 0.213 0.000 0.995 330 Y HN 0.243 nan 8.280 nan 0.000 0.513 331 L N 0.610 121.926 121.223 0.155 0.000 2.079 331 L HA -0.148 4.183 4.340 -0.015 0.000 0.210 331 L C 2.240 179.090 176.870 -0.034 0.000 1.081 331 L CA 2.218 57.092 54.840 0.057 0.000 0.752 331 L CB -1.165 40.949 42.059 0.091 0.000 0.896 331 L HN 0.263 nan 8.230 nan 0.000 0.433 332 A N -1.293 121.505 122.820 -0.037 0.000 2.016 332 A HA -0.106 4.205 4.320 -0.015 0.000 0.217 332 A C 2.118 179.653 177.584 -0.081 0.000 1.162 332 A CA 1.223 53.227 52.037 -0.055 0.000 0.662 332 A CB -0.440 18.531 19.000 -0.049 0.000 0.812 332 A HN 0.590 nan 8.150 nan 0.000 0.450 333 E N -0.294 119.834 120.200 -0.119 0.000 2.358 333 E HA 0.046 4.387 4.350 -0.015 0.000 0.195 333 E C 1.403 177.904 176.600 -0.164 0.000 1.010 333 E CA 0.294 56.613 56.400 -0.135 0.000 0.856 333 E CB -0.072 29.543 29.700 -0.141 0.000 0.795 333 E HN 0.604 nan 8.360 nan 0.000 0.504 334 L N 0.153 121.255 121.223 -0.201 0.000 2.446 334 L HA 0.073 4.404 4.340 -0.015 0.000 0.219 334 L C 0.965 177.780 176.870 -0.091 0.000 1.116 334 L CA 0.042 54.781 54.840 -0.169 0.000 0.844 334 L CB 0.101 42.040 42.059 -0.200 0.000 0.970 334 L HN 0.042 nan 8.230 nan 0.000 0.457 335 S N 0.000 115.656 115.700 -0.073 0.000 2.498 335 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 335 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 335 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517