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 3maj_1_A DATA FIRST_RESID 11 DATA SEQUENCE GTTVLTEAQR IDWXRLIRAE NVGPRTFRSL INHFGSARAA LERLPELARR DATA SEQUENCE GGAARAGRIP SEDEARREIE AGRRIGVELV APGETGYPTR LATIDDAPPL DATA SEQUENCE LGVHALPEAL AVXARPXIAI VGSRNASGAG LKFAGQLAAD LGAAGFVVIS DATA SEQUENCE GLARGIDQAA HRASLSSGTV AVLAGGHDKI YPAEHEDLLL DIIQTRGAAI DATA SEQUENCE SEXPLGHVPR GKDFPRRNRL ISGASVGVAV IEAAYRSGSL ITARRAADQG DATA SEQUENCE REVFAVPGSP LDPRAAGTND LIKQGATLIT SASDIVEAVA SILXXXXXXX DATA SEQUENCE XXXXXXXXXE GEPDTGDRTR ILALLGPSPV GIDDLIRLSG ISPAVVRTIL DATA SEQUENCE LELELAGRLE RHGGSLVSL 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 11 G C 0.000 174.896 174.900 -0.006 0.000 0.946 11 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 12 T N 1.342 115.893 114.554 -0.005 0.000 2.806 12 T HA 0.641 4.991 4.350 0.001 0.000 0.290 12 T C -0.183 174.504 174.700 -0.023 0.000 0.966 12 T CA 0.038 62.130 62.100 -0.012 0.000 1.060 12 T CB 1.262 70.126 68.868 -0.007 0.000 0.927 12 T HN 0.535 nan 8.240 nan 0.000 0.485 13 T N 2.603 117.137 114.554 -0.034 0.000 2.824 13 T HA 0.439 4.789 4.350 0.001 0.000 0.282 13 T C 0.774 175.434 174.700 -0.067 0.000 0.993 13 T CA -0.570 61.498 62.100 -0.053 0.000 0.967 13 T CB 1.705 70.544 68.868 -0.048 0.000 0.960 13 T HN 0.332 nan 8.240 nan 0.000 0.441 14 V N 2.454 122.306 119.914 -0.105 0.000 3.572 14 V HA 0.326 4.447 4.120 0.001 0.000 0.260 14 V C 0.132 176.134 176.094 -0.153 0.000 1.324 14 V CA 0.257 62.488 62.300 -0.115 0.000 1.068 14 V CB 0.136 31.883 31.823 -0.126 0.000 0.837 14 V HN 0.651 nan 8.190 nan 0.000 0.450 15 L N 1.076 122.173 121.223 -0.210 0.000 2.334 15 L HA 0.531 4.871 4.340 0.001 0.000 0.276 15 L C 0.670 177.453 176.870 -0.145 0.000 1.014 15 L CA -0.422 54.274 54.840 -0.239 0.000 0.815 15 L CB 1.948 43.738 42.059 -0.448 0.000 1.268 15 L HN 0.227 nan 8.230 nan 0.000 0.428 16 T N -1.900 112.596 114.554 -0.098 0.000 2.701 16 T HA 0.186 4.536 4.350 0.001 0.000 0.303 16 T C 1.244 175.907 174.700 -0.061 0.000 1.030 16 T CA 0.242 62.306 62.100 -0.060 0.000 1.010 16 T CB 0.960 69.810 68.868 -0.030 0.000 1.007 16 T HN 0.754 nan 8.240 nan 0.000 0.532 17 E N 0.313 120.490 120.200 -0.037 0.000 2.110 17 E HA 0.040 4.391 4.350 0.001 0.000 0.193 17 E C 2.512 179.107 176.600 -0.009 0.000 0.988 17 E CA 1.682 58.066 56.400 -0.026 0.000 0.804 17 E CB -1.305 28.386 29.700 -0.016 0.000 0.745 17 E HN 0.956 nan 8.360 nan 0.000 0.458 18 A N 0.461 123.281 122.820 -0.000 0.000 1.908 18 A HA -0.269 4.051 4.320 0.001 0.000 0.218 18 A C 2.357 179.965 177.584 0.041 0.000 1.181 18 A CA 1.885 53.934 52.037 0.020 0.000 0.627 18 A CB -0.375 18.637 19.000 0.019 0.000 0.818 18 A HN 0.578 nan 8.150 nan 0.000 0.445 19 Q N -1.184 118.628 119.800 0.020 0.000 2.079 19 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 19 Q C 2.410 178.430 176.000 0.032 0.000 0.974 19 Q CA 1.506 57.336 55.803 0.045 0.000 0.840 19 Q CB -0.186 28.525 28.738 -0.044 0.000 0.898 19 Q HN 0.672 nan 8.270 nan 0.000 0.430 20 R N 0.649 121.105 120.500 -0.073 0.000 2.081 20 R HA -0.148 4.192 4.340 0.001 0.000 0.235 20 R C 2.142 178.506 176.300 0.107 0.000 1.131 20 R CA 1.179 57.251 56.100 -0.048 0.000 0.960 20 R CB -0.195 30.059 30.300 -0.077 0.000 0.856 20 R HN 0.234 nan 8.270 nan 0.000 0.436 21 I N 0.983 121.605 120.570 0.085 0.000 2.127 21 I HA -0.312 3.859 4.170 0.001 0.000 0.241 21 I C 1.707 177.918 176.117 0.156 0.000 1.075 21 I CA 1.500 62.861 61.300 0.102 0.000 1.334 21 I CB -0.324 37.715 38.000 0.064 0.000 1.040 21 I HN 0.173 nan 8.210 nan 0.000 0.405 22 D N -0.254 120.256 120.400 0.183 0.000 2.144 22 D HA -0.139 4.501 4.640 0.001 0.000 0.199 22 D C 0.783 177.281 176.300 0.330 0.000 0.984 22 D CA 0.779 54.906 54.000 0.212 0.000 0.834 22 D CB -0.241 40.672 40.800 0.189 0.000 0.955 22 D HN 0.154 nan 8.370 nan 0.000 0.465 26 L N 1.640 122.951 121.223 0.147 0.000 2.044 26 L HA 0.124 4.465 4.340 0.001 0.000 0.205 26 L C 1.952 178.948 176.870 0.210 0.000 1.075 26 L CA 1.613 56.524 54.840 0.118 0.000 0.747 26 L CB -0.263 41.794 42.059 -0.003 0.000 0.903 26 L HN 0.244 nan 8.230 nan 0.000 0.435 27 I N -0.511 120.249 120.570 0.317 0.000 2.493 27 I HA -0.170 4.000 4.170 0.001 0.000 0.254 27 I C 2.200 178.381 176.117 0.106 0.000 1.160 27 I CA 1.266 62.692 61.300 0.211 0.000 1.445 27 I CB -0.494 37.525 38.000 0.032 0.000 1.086 27 I HN 0.228 nan 8.210 nan 0.000 0.433 28 R N 0.684 121.242 120.500 0.096 0.000 2.297 28 R HA 0.321 4.662 4.340 0.001 0.000 0.197 28 R C 0.767 177.099 176.300 0.053 0.000 0.943 28 R CA 0.497 56.634 56.100 0.062 0.000 1.038 28 R CB -0.474 29.862 30.300 0.060 0.000 0.957 28 R HN 0.343 nan 8.270 nan 0.000 0.484 29 A N 1.896 124.752 122.820 0.059 0.000 2.462 29 A HA -0.007 4.313 4.320 0.001 0.000 0.243 29 A C 0.213 177.817 177.584 0.033 0.000 1.076 29 A CA -0.240 51.821 52.037 0.040 0.000 0.773 29 A CB 0.147 19.165 19.000 0.031 0.000 1.010 29 A HN 0.262 nan 8.150 nan 0.000 0.493 30 E N 1.527 121.742 120.200 0.024 0.000 2.502 30 E HA -0.048 4.302 4.350 0.001 0.000 0.261 30 E C -0.021 176.591 176.600 0.019 0.000 0.974 30 E CA 0.481 56.893 56.400 0.020 0.000 0.936 30 E CB 0.035 29.744 29.700 0.015 0.000 0.926 30 E HN 0.692 nan 8.360 nan 0.000 0.459 31 N N 1.468 120.180 118.700 0.020 0.000 2.828 31 N HA -0.171 4.570 4.740 0.001 0.000 0.248 31 N C -1.339 174.186 175.510 0.025 0.000 1.044 31 N CA 0.950 54.011 53.050 0.019 0.000 0.851 31 N CB -1.063 37.432 38.487 0.013 0.000 1.136 31 N HN 0.187 nan 8.380 nan 0.000 0.572 32 V N 0.273 120.209 119.914 0.036 0.000 2.334 32 V HA 0.733 4.853 4.120 0.001 0.000 0.281 32 V C 1.141 177.274 176.094 0.066 0.000 1.016 32 V CA -0.172 62.162 62.300 0.055 0.000 0.832 32 V CB 1.460 33.324 31.823 0.068 0.000 0.999 32 V HN 0.277 nan 8.190 nan 0.000 0.439 33 G N 4.922 113.758 108.800 0.060 0.000 2.753 33 G HA2 0.555 4.516 3.960 0.001 0.000 0.285 33 G HA3 0.555 4.516 3.960 0.001 0.000 0.285 33 G C -2.016 172.925 174.900 0.068 0.000 1.344 33 G CA -1.320 43.808 45.100 0.046 0.000 1.050 33 G HN 0.499 nan 8.290 nan 0.000 0.532 34 P HA -0.037 nan 4.420 nan 0.000 0.217 34 P C 1.883 179.223 177.300 0.066 0.000 1.150 34 P CA 1.007 64.118 63.100 0.019 0.000 0.832 34 P CB 0.194 31.891 31.700 -0.006 0.000 0.787 35 R N -1.045 119.486 120.500 0.051 0.000 2.092 35 R HA -0.036 4.304 4.340 0.001 0.000 0.231 35 R C 2.165 178.498 176.300 0.056 0.000 1.119 35 R CA 1.768 57.896 56.100 0.048 0.000 0.970 35 R CB -1.312 29.005 30.300 0.027 0.000 0.864 35 R HN 0.220 nan 8.270 nan 0.000 0.440 36 T N 1.113 115.704 114.554 0.061 0.000 2.684 36 T HA -0.192 4.159 4.350 0.001 0.000 0.267 36 T C 1.470 176.210 174.700 0.065 0.000 1.036 36 T CA 1.397 63.528 62.100 0.051 0.000 1.148 36 T CB -0.418 68.479 68.868 0.049 0.000 0.863 36 T HN 0.191 nan 8.240 nan 0.000 0.436 37 F N 2.198 122.112 119.950 -0.060 0.000 2.069 37 F HA -0.163 4.364 4.527 0.001 0.000 0.298 37 F C 2.731 178.453 175.800 -0.130 0.000 1.113 37 F CA 1.670 59.602 58.000 -0.114 0.000 1.214 37 F CB -0.140 38.772 39.000 -0.148 0.000 0.978 37 F HN -0.082 nan 8.300 nan 0.000 0.474 38 R N 0.057 120.695 120.500 0.230 0.000 2.094 38 R HA -0.190 4.151 4.340 0.001 0.000 0.239 38 R C 2.247 178.556 176.300 0.015 0.000 1.137 38 R CA 2.218 58.388 56.100 0.115 0.000 0.943 38 R CB -0.644 29.708 30.300 0.087 0.000 0.850 38 R HN 0.301 nan 8.270 nan 0.000 0.433 39 S N 0.830 116.531 115.700 0.003 0.000 2.383 39 S HA -0.077 4.393 4.470 0.001 0.000 0.227 39 S C 1.920 176.497 174.600 -0.038 0.000 1.026 39 S CA 1.114 59.298 58.200 -0.026 0.000 0.981 39 S CB -0.171 63.010 63.200 -0.033 0.000 0.818 39 S HN 0.275 nan 8.310 nan 0.000 0.472 40 L N 1.123 122.319 121.223 -0.045 0.000 2.046 40 L HA -0.108 4.232 4.340 0.001 0.000 0.208 40 L C 2.136 179.000 176.870 -0.010 0.000 1.077 40 L CA 0.856 55.705 54.840 0.016 0.000 0.747 40 L CB -0.516 41.507 42.059 -0.061 0.000 0.896 40 L HN 0.300 nan 8.230 nan 0.000 0.432 41 I N -0.333 120.137 120.570 -0.167 0.000 2.286 41 I HA -0.213 3.958 4.170 0.001 0.000 0.245 41 I C 2.180 178.266 176.117 -0.051 0.000 1.104 41 I CA 1.165 62.376 61.300 -0.147 0.000 1.397 41 I CB -1.478 36.388 38.000 -0.224 0.000 1.072 41 I HN 0.311 nan 8.210 nan 0.000 0.417 42 N N 0.324 119.001 118.700 -0.039 0.000 2.061 42 N HA -0.244 4.496 4.740 0.001 0.000 0.193 42 N C 1.949 177.434 175.510 -0.042 0.000 1.030 42 N CA 1.448 54.484 53.050 -0.023 0.000 0.856 42 N CB -0.614 37.864 38.487 -0.015 0.000 1.023 42 N HN 0.519 nan 8.380 nan 0.000 0.424 43 H N -1.415 117.523 119.070 -0.219 0.000 2.355 43 H HA 0.054 4.611 4.556 0.001 0.000 0.303 43 H C 0.992 176.043 175.328 -0.462 0.000 1.061 43 H CA 0.963 56.763 56.048 -0.414 0.000 1.368 43 H CB 0.080 29.447 29.762 -0.658 0.000 1.412 43 H HN 0.187 nan 8.280 nan 0.000 0.523 44 F N -0.730 119.149 119.950 -0.120 0.000 2.749 44 F HA 0.207 4.735 4.527 0.001 0.000 0.300 44 F C 1.959 177.687 175.800 -0.120 0.000 1.103 44 F CA 0.473 58.372 58.000 -0.168 0.000 1.342 44 F CB 0.993 39.926 39.000 -0.111 0.000 1.098 44 F HN 0.377 nan 8.300 nan 0.000 0.586 45 G N 0.634 109.458 108.800 0.039 0.000 2.253 45 G HA2 -0.271 3.690 3.960 0.001 0.000 0.251 45 G HA3 -0.271 3.690 3.960 0.001 0.000 0.251 45 G C 0.265 175.195 174.900 0.051 0.000 0.998 45 G CA 0.305 45.421 45.100 0.028 0.000 0.621 45 G HN 0.680 nan 8.290 nan 0.000 0.524 46 S N -1.869 113.860 115.700 0.048 0.000 2.567 46 S HA 0.827 5.298 4.470 0.001 0.000 0.270 46 S C 0.821 175.400 174.600 -0.034 0.000 1.152 46 S CA 0.469 58.700 58.200 0.052 0.000 0.835 46 S CB 1.216 64.462 63.200 0.077 0.000 1.115 46 S HN 1.722 nan 8.310 nan 0.000 0.459 47 A N 1.331 124.124 122.820 -0.044 0.000 1.930 47 A HA 0.038 4.359 4.320 0.001 0.000 0.217 47 A C 2.102 179.644 177.584 -0.069 0.000 1.175 47 A CA 1.739 53.678 52.037 -0.163 0.000 0.627 47 A CB -0.866 18.065 19.000 -0.116 0.000 0.815 47 A HN 0.861 nan 8.150 nan 0.000 0.443 48 R N 0.364 120.871 120.500 0.011 0.000 2.083 48 R HA -0.098 4.242 4.340 0.001 0.000 0.237 48 R C 2.132 178.394 176.300 -0.063 0.000 1.137 48 R CA 2.105 58.202 56.100 -0.005 0.000 0.951 48 R CB -0.848 29.466 30.300 0.024 0.000 0.851 48 R HN 0.400 nan 8.270 nan 0.000 0.434 49 A N -0.148 122.632 122.820 -0.067 0.000 1.930 49 A HA 0.039 4.359 4.320 0.001 0.000 0.217 49 A C 2.329 179.728 177.584 -0.309 0.000 1.175 49 A CA 1.577 53.537 52.037 -0.129 0.000 0.627 49 A CB -0.904 18.074 19.000 -0.037 0.000 0.815 49 A HN 0.482 nan 8.150 nan 0.000 0.443 50 A N -0.118 122.551 122.820 -0.252 0.000 1.902 50 A HA -0.030 4.290 4.320 0.001 0.000 0.217 50 A C 2.126 179.523 177.584 -0.313 0.000 1.181 50 A CA 1.443 53.272 52.037 -0.346 0.000 0.623 50 A CB -0.628 18.268 19.000 -0.173 0.000 0.818 50 A HN 0.455 nan 8.150 nan 0.000 0.443 51 L N -0.163 120.939 121.223 -0.202 0.000 2.079 51 L HA -0.225 4.115 4.340 0.001 0.000 0.210 51 L C 2.592 179.374 176.870 -0.147 0.000 1.081 51 L CA 1.565 56.322 54.840 -0.139 0.000 0.752 51 L CB -0.567 41.445 42.059 -0.080 0.000 0.896 51 L HN 0.484 nan 8.230 nan 0.000 0.433 52 E N -0.060 120.032 120.200 -0.179 0.000 2.110 52 E HA -0.176 4.175 4.350 0.001 0.000 0.193 52 E C 2.126 178.608 176.600 -0.197 0.000 0.988 52 E CA 0.775 57.078 56.400 -0.162 0.000 0.804 52 E CB -0.083 29.525 29.700 -0.153 0.000 0.745 52 E HN 0.499 nan 8.360 nan 0.000 0.458 53 R N 0.419 120.725 120.500 -0.324 0.000 2.200 53 R HA 0.033 4.373 4.340 0.001 0.000 0.208 53 R C 2.287 178.480 176.300 -0.179 0.000 1.033 53 R CA 0.127 56.038 56.100 -0.315 0.000 1.000 53 R CB -0.733 29.191 30.300 -0.626 0.000 0.906 53 R HN 0.115 nan 8.270 nan 0.000 0.462 54 L N 1.646 122.772 121.223 -0.162 0.000 2.034 54 L HA -0.184 4.156 4.340 0.001 0.000 0.217 54 L C -0.663 176.175 176.870 -0.052 0.000 1.077 54 L CA 2.385 57.173 54.840 -0.085 0.000 0.769 54 L CB -1.531 40.484 42.059 -0.073 0.000 0.890 54 L HN 0.116 nan 8.230 nan 0.000 0.435 55 P HA -0.172 nan 4.420 nan 0.000 0.214 55 P C 1.449 178.733 177.300 -0.026 0.000 1.162 55 P CA 1.485 64.566 63.100 -0.033 0.000 0.879 55 P CB -0.143 31.537 31.700 -0.033 0.000 0.786 56 E N 0.130 120.311 120.200 -0.032 0.000 2.153 56 E HA -0.151 4.199 4.350 0.001 0.000 0.194 56 E C 1.943 178.542 176.600 -0.002 0.000 0.988 56 E CA 0.984 57.374 56.400 -0.017 0.000 0.811 56 E CB -1.253 28.436 29.700 -0.018 0.000 0.746 56 E HN 0.189 nan 8.360 nan 0.000 0.466 57 L N 1.154 122.377 121.223 -0.000 0.000 1.989 57 L HA -0.202 4.138 4.340 0.001 0.000 0.211 57 L C 2.898 179.776 176.870 0.013 0.000 1.071 57 L CA 1.372 56.227 54.840 0.024 0.000 0.749 57 L CB -0.662 41.422 42.059 0.042 0.000 0.890 57 L HN 0.271 nan 8.230 nan 0.000 0.431 58 A N 0.073 122.895 122.820 0.003 0.000 1.883 58 A HA -0.263 4.058 4.320 0.001 0.000 0.217 58 A C 2.362 179.947 177.584 0.002 0.000 1.186 58 A CA 2.001 54.039 52.037 0.002 0.000 0.624 58 A CB -0.548 18.450 19.000 -0.002 0.000 0.822 58 A HN 0.300 nan 8.150 nan 0.000 0.444 59 R N -0.798 119.702 120.500 -0.000 0.000 2.073 59 R HA -0.056 4.284 4.340 0.001 0.000 0.234 59 R C 2.461 178.763 176.300 0.003 0.000 1.134 59 R CA 1.735 57.835 56.100 0.000 0.000 0.952 59 R CB -0.267 30.032 30.300 -0.002 0.000 0.850 59 R HN 0.527 nan 8.270 nan 0.000 0.433 60 R N -0.716 119.788 120.500 0.006 0.000 2.148 60 R HA -0.041 4.300 4.340 0.001 0.000 0.227 60 R C 2.233 178.536 176.300 0.006 0.000 1.103 60 R CA 1.158 57.263 56.100 0.008 0.000 0.983 60 R CB -0.328 29.981 30.300 0.015 0.000 0.874 60 R HN 0.332 nan 8.270 nan 0.000 0.451 61 G N -0.202 108.601 108.800 0.006 0.000 2.471 61 G HA2 -0.022 3.939 3.960 0.001 0.000 0.219 61 G HA3 -0.022 3.939 3.960 0.001 0.000 0.219 61 G C 0.904 175.804 174.900 0.001 0.000 1.125 61 G CA 0.733 45.835 45.100 0.003 0.000 0.775 61 G HN 0.503 nan 8.290 nan 0.000 0.548 62 G N -1.579 107.222 108.800 0.001 0.000 2.135 62 G HA2 0.225 4.186 3.960 0.001 0.000 0.183 62 G HA3 0.225 4.186 3.960 0.001 0.000 0.183 62 G C 0.326 175.226 174.900 0.000 0.000 1.004 62 G CA 0.191 45.291 45.100 0.000 0.000 0.677 62 G HN 1.235 nan 8.290 nan 0.000 0.512 63 A N -0.149 122.671 122.820 0.001 0.000 2.351 63 A HA 0.900 5.220 4.320 0.001 0.000 0.257 63 A C 1.659 179.243 177.584 0.001 0.000 1.087 63 A CA 0.819 52.856 52.037 0.001 0.000 0.798 63 A CB 0.633 19.634 19.000 0.001 0.000 1.033 63 A HN 1.690 nan 8.150 nan 0.000 0.488 64 A N 1.498 124.319 122.820 0.001 0.000 1.841 64 A HA 0.386 4.706 4.320 0.001 0.000 0.214 64 A C 1.703 179.287 177.584 0.000 0.000 1.195 64 A CA 2.199 54.236 52.037 0.000 0.000 0.611 64 A CB -0.683 18.317 19.000 0.001 0.000 0.835 64 A HN 1.572 nan 8.150 nan 0.000 0.443 65 R N -1.387 119.114 120.500 0.000 0.000 2.923 65 R HA 0.780 5.121 4.340 0.001 0.000 0.252 65 R C 0.234 176.533 176.300 -0.001 0.000 1.130 65 R CA -0.189 55.911 56.100 -0.000 0.000 1.043 65 R CB -0.155 30.146 30.300 0.001 0.000 1.205 65 R HN 1.421 nan 8.270 nan 0.000 0.495 66 A N 0.392 123.211 122.820 -0.002 0.000 2.511 66 A HA 0.523 4.843 4.320 0.001 0.000 0.242 66 A C 0.980 178.563 177.584 -0.001 0.000 1.069 66 A CA 0.352 52.387 52.037 -0.003 0.000 0.763 66 A CB -0.258 18.740 19.000 -0.004 0.000 1.001 66 A HN 1.603 nan 8.150 nan 0.000 0.498 67 G N 1.213 110.012 108.800 -0.002 0.000 2.432 67 G HA2 0.415 4.375 3.960 0.001 0.000 0.257 67 G HA3 0.415 4.375 3.960 0.001 0.000 0.257 67 G C 0.333 175.234 174.900 0.002 0.000 1.238 67 G CA -0.606 44.495 45.100 0.002 0.000 0.838 67 G HN 0.958 nan 8.290 nan 0.000 0.547 68 R N 1.246 121.750 120.500 0.007 0.000 2.522 68 R HA 0.199 4.539 4.340 0.001 0.000 0.284 68 R C -0.422 175.884 176.300 0.010 0.000 1.032 68 R CA 0.229 56.335 56.100 0.009 0.000 1.049 68 R CB 0.081 30.389 30.300 0.013 0.000 0.956 68 R HN 0.414 nan 8.270 nan 0.000 0.422 69 I N 7.147 127.722 120.570 0.009 0.000 2.468 69 I HA 0.293 4.464 4.170 0.001 0.000 0.285 69 I C -2.013 174.113 176.117 0.016 0.000 1.039 69 I CA -2.529 58.777 61.300 0.010 0.000 1.074 69 I CB 1.967 39.967 38.000 -0.001 0.000 1.228 69 I HN 0.523 nan 8.210 nan 0.000 0.436 70 P HA 0.058 nan 4.420 nan 0.000 0.266 70 P C 0.008 177.323 177.300 0.025 0.000 1.195 70 P CA -0.119 62.998 63.100 0.028 0.000 0.768 70 P CB 0.488 32.212 31.700 0.040 0.000 0.838 71 S N 0.732 116.445 115.700 0.022 0.000 2.608 71 S HA 0.037 4.507 4.470 0.001 0.000 0.261 71 S C 1.357 175.973 174.600 0.026 0.000 1.314 71 S CA -0.196 58.015 58.200 0.019 0.000 0.992 71 S CB 0.610 63.820 63.200 0.015 0.000 0.935 71 S HN 0.588 nan 8.310 nan 0.000 0.564 72 E N 0.410 120.624 120.200 0.024 0.000 2.085 72 E HA -0.235 4.115 4.350 0.001 0.000 0.194 72 E C 1.425 178.041 176.600 0.026 0.000 0.994 72 E CA 1.732 58.148 56.400 0.028 0.000 0.801 72 E CB -0.357 29.357 29.700 0.023 0.000 0.743 72 E HN 0.809 nan 8.360 nan 0.000 0.453 73 D N 0.088 120.501 120.400 0.021 0.000 2.117 73 D HA -0.208 4.432 4.640 0.001 0.000 0.197 73 D C 1.856 178.168 176.300 0.021 0.000 0.987 73 D CA 1.402 55.413 54.000 0.018 0.000 0.829 73 D CB -0.120 40.688 40.800 0.014 0.000 0.961 73 D HN 0.367 nan 8.370 nan 0.000 0.460 74 E N -0.367 119.847 120.200 0.023 0.000 2.077 74 E HA -0.184 4.166 4.350 0.001 0.000 0.193 74 E C 1.979 178.598 176.600 0.032 0.000 0.989 74 E CA 1.080 57.495 56.400 0.026 0.000 0.800 74 E CB -0.166 29.549 29.700 0.026 0.000 0.746 74 E HN 0.260 nan 8.360 nan 0.000 0.452 75 A N 1.755 124.599 122.820 0.039 0.000 1.877 75 A HA -0.205 4.115 4.320 0.001 0.000 0.216 75 A C 2.282 179.892 177.584 0.042 0.000 1.186 75 A CA 1.595 53.661 52.037 0.050 0.000 0.620 75 A CB -0.643 18.396 19.000 0.065 0.000 0.822 75 A HN 0.237 nan 8.150 nan 0.000 0.443 76 R N -0.427 120.094 120.500 0.034 0.000 2.073 76 R HA -0.141 4.199 4.340 0.001 0.000 0.234 76 R C 2.424 178.736 176.300 0.020 0.000 1.134 76 R CA 1.670 57.785 56.100 0.026 0.000 0.952 76 R CB -0.257 30.055 30.300 0.020 0.000 0.850 76 R HN 0.547 nan 8.270 nan 0.000 0.433 77 R N 0.150 120.662 120.500 0.019 0.000 2.091 77 R HA -0.189 4.151 4.340 0.001 0.000 0.238 77 R C 2.333 178.642 176.300 0.016 0.000 1.136 77 R CA 1.944 58.053 56.100 0.015 0.000 0.959 77 R CB -0.296 30.014 30.300 0.015 0.000 0.856 77 R HN 0.415 nan 8.270 nan 0.000 0.437 78 E N 1.022 121.236 120.200 0.023 0.000 2.077 78 E HA -0.188 4.163 4.350 0.001 0.000 0.193 78 E C 1.833 178.445 176.600 0.020 0.000 0.989 78 E CA 1.225 57.640 56.400 0.026 0.000 0.800 78 E CB -0.051 29.670 29.700 0.036 0.000 0.746 78 E HN 0.312 nan 8.360 nan 0.000 0.452 79 I N 0.857 121.440 120.570 0.021 0.000 2.252 79 I HA -0.234 3.936 4.170 0.001 0.000 0.245 79 I C 2.324 178.439 176.117 -0.002 0.000 1.102 79 I CA 1.330 62.638 61.300 0.013 0.000 1.385 79 I CB -0.303 37.707 38.000 0.017 0.000 1.064 79 I HN 0.198 nan 8.210 nan 0.000 0.414 80 E N 1.062 121.262 120.200 0.000 0.000 2.051 80 E HA -0.221 4.130 4.350 0.001 0.000 0.192 80 E C 2.375 178.967 176.600 -0.013 0.000 0.991 80 E CA 1.344 57.740 56.400 -0.007 0.000 0.799 80 E CB -0.230 29.469 29.700 -0.002 0.000 0.748 80 E HN 0.506 nan 8.360 nan 0.000 0.449 81 A N 1.356 124.171 122.820 -0.008 0.000 1.908 81 A HA -0.147 4.173 4.320 0.001 0.000 0.218 81 A C 2.443 180.010 177.584 -0.028 0.000 1.181 81 A CA 1.879 53.910 52.037 -0.011 0.000 0.627 81 A CB -1.270 17.731 19.000 0.001 0.000 0.818 81 A HN 0.370 nan 8.150 nan 0.000 0.445 82 G N -0.601 108.180 108.800 -0.032 0.000 2.421 82 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 82 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 82 G C 1.732 176.572 174.900 -0.101 0.000 1.171 82 G CA 0.871 45.929 45.100 -0.068 0.000 0.775 82 G HN 0.562 nan 8.290 nan 0.000 0.543 83 R N 0.025 120.484 120.500 -0.068 0.000 2.117 83 R HA -0.038 4.302 4.340 0.001 0.000 0.243 83 R C 2.678 178.938 176.300 -0.067 0.000 1.143 83 R CA 1.093 57.154 56.100 -0.065 0.000 0.968 83 R CB -0.308 29.968 30.300 -0.039 0.000 0.863 83 R HN 0.287 nan 8.270 nan 0.000 0.444 84 R N 0.827 121.294 120.500 -0.056 0.000 2.241 84 R HA -0.071 4.269 4.340 0.001 0.000 0.224 84 R C 1.828 178.088 176.300 -0.066 0.000 1.101 84 R CA 1.072 57.143 56.100 -0.047 0.000 0.995 84 R CB -0.104 30.177 30.300 -0.032 0.000 0.870 84 R HN 0.393 nan 8.270 nan 0.000 0.463 85 I N -4.705 115.798 120.570 -0.112 0.000 3.936 85 I HA 0.442 4.612 4.170 0.001 0.000 0.330 85 I C 0.598 176.528 176.117 -0.313 0.000 1.509 85 I CA 0.080 61.282 61.300 -0.164 0.000 1.126 85 I CB 1.135 39.042 38.000 -0.155 0.000 1.115 85 I HN 0.070 nan 8.210 nan 0.000 0.424 86 G N 1.330 109.991 108.800 -0.231 0.000 2.141 86 G HA2 -0.190 3.771 3.960 0.001 0.000 0.231 86 G HA3 -0.190 3.771 3.960 0.001 0.000 0.231 86 G C -0.017 174.730 174.900 -0.254 0.000 0.984 86 G CA 0.017 44.996 45.100 -0.203 0.000 0.660 86 G HN 0.293 nan 8.290 nan 0.000 0.525 87 V N 1.160 120.884 119.914 -0.317 0.000 2.407 87 V HA 0.572 4.692 4.120 0.001 0.000 0.278 87 V C 0.012 176.016 176.094 -0.150 0.000 1.037 87 V CA -0.790 61.321 62.300 -0.315 0.000 0.900 87 V CB 1.727 33.284 31.823 -0.443 0.000 0.983 87 V HN 0.256 nan 8.190 nan 0.000 0.459 88 E N 4.128 124.272 120.200 -0.093 0.000 2.191 88 E HA 0.496 4.847 4.350 0.001 0.000 0.278 88 E C -0.854 175.734 176.600 -0.020 0.000 0.972 88 E CA -0.565 55.809 56.400 -0.042 0.000 0.804 88 E CB 2.221 31.911 29.700 -0.018 0.000 1.110 88 E HN 0.496 nan 8.360 nan 0.000 0.394 89 L N 3.182 124.402 121.223 -0.004 0.000 2.257 89 L HA 0.297 4.637 4.340 0.001 0.000 0.290 89 L C -0.047 176.843 176.870 0.034 0.000 1.044 89 L CA -0.800 54.056 54.840 0.027 0.000 0.810 89 L CB 0.968 43.046 42.059 0.031 0.000 1.193 89 L HN 0.239 nan 8.230 nan 0.000 0.425 90 V N 1.021 120.984 119.914 0.082 0.000 2.815 90 V HA 0.983 5.103 4.120 0.001 0.000 0.314 90 V C -0.053 176.163 176.094 0.205 0.000 1.064 90 V CA -0.638 61.727 62.300 0.109 0.000 0.952 90 V CB 1.647 33.551 31.823 0.135 0.000 1.020 90 V HN 0.714 nan 8.190 nan 0.000 0.439 91 A N 3.640 126.479 122.820 0.031 0.000 2.322 91 A HA 0.995 5.316 4.320 0.001 0.000 0.327 91 A C -2.822 174.512 177.584 -0.416 0.000 1.134 91 A CA -2.294 49.661 52.037 -0.136 0.000 0.831 91 A CB 1.077 19.789 19.000 -0.480 0.000 1.288 91 A HN 0.777 nan 8.150 nan 0.000 0.472 92 P HA 0.260 nan 4.420 nan 0.000 0.264 92 P C 0.982 178.109 177.300 -0.289 0.000 1.183 92 P CA 2.173 64.787 63.100 -0.810 0.000 0.763 92 P CB 0.628 32.019 31.700 -0.515 0.000 0.807 93 G N 1.523 110.229 108.800 -0.157 0.000 2.234 93 G HA2 -0.209 3.751 3.960 0.001 0.000 0.235 93 G HA3 -0.209 3.751 3.960 0.001 0.000 0.235 93 G C 0.051 174.932 174.900 -0.031 0.000 0.997 93 G CA -0.264 44.799 45.100 -0.061 0.000 0.623 93 G HN 0.551 nan 8.290 nan 0.000 0.514 94 E N 0.903 121.086 120.200 -0.028 0.000 2.283 94 E HA 0.492 4.843 4.350 0.001 0.000 0.267 94 E C -0.044 176.588 176.600 0.052 0.000 1.045 94 E CA -0.273 56.127 56.400 0.001 0.000 0.884 94 E CB 0.690 30.378 29.700 -0.020 0.000 1.106 94 E HN 0.114 nan 8.360 nan 0.000 0.408 95 T N 1.118 115.691 114.554 0.033 0.000 2.867 95 T HA 0.269 4.619 4.350 0.001 0.000 0.297 95 T C 1.014 175.749 174.700 0.058 0.000 0.989 95 T CA 0.898 63.022 62.100 0.040 0.000 1.159 95 T CB 0.394 69.274 68.868 0.020 0.000 0.928 95 T HN 0.831 nan 8.240 nan 0.000 0.538 96 G N 2.568 111.409 108.800 0.068 0.000 2.218 96 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 96 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 96 G C -0.096 174.855 174.900 0.086 0.000 0.994 96 G CA -0.475 44.662 45.100 0.062 0.000 0.637 96 G HN 0.745 nan 8.290 nan 0.000 0.505 97 Y N 3.760 124.070 120.300 0.016 0.000 2.385 97 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 97 Y C -1.887 174.031 175.900 0.030 0.000 0.965 97 Y CA -2.259 55.855 58.100 0.025 0.000 1.180 97 Y CB 1.683 40.156 38.460 0.021 0.000 1.139 97 Y HN 0.071 nan 8.280 nan 0.000 0.502 98 P HA 0.034 nan 4.420 nan 0.000 0.271 98 P C 0.402 177.829 177.300 0.213 0.000 1.233 98 P CA 0.137 63.298 63.100 0.103 0.000 0.764 98 P CB 1.606 33.312 31.700 0.009 0.000 0.825 99 T N 3.104 117.762 114.554 0.175 0.000 2.699 99 T HA -0.175 4.175 4.350 0.001 0.000 0.268 99 T C 1.744 176.534 174.700 0.149 0.000 1.036 99 T CA 1.389 63.586 62.100 0.161 0.000 1.147 99 T CB -0.215 68.713 68.868 0.101 0.000 0.862 99 T HN 0.478 nan 8.240 nan 0.000 0.446 100 R N 0.236 120.808 120.500 0.121 0.000 2.148 100 R HA 0.037 4.377 4.340 0.001 0.000 0.227 100 R C 2.358 178.727 176.300 0.116 0.000 1.103 100 R CA 0.727 56.889 56.100 0.103 0.000 0.983 100 R CB -0.524 29.829 30.300 0.088 0.000 0.874 100 R HN 0.266 nan 8.270 nan 0.000 0.451 101 L N 0.854 122.161 121.223 0.140 0.000 2.093 101 L HA -0.030 4.310 4.340 0.001 0.000 0.208 101 L C 2.169 179.181 176.870 0.237 0.000 1.085 101 L CA 1.659 56.586 54.840 0.145 0.000 0.755 101 L CB -0.517 41.575 42.059 0.055 0.000 0.904 101 L HN 0.076 nan 8.230 nan 0.000 0.435 102 A N -1.338 121.680 122.820 0.331 0.000 2.070 102 A HA -0.175 4.145 4.320 0.001 0.000 0.220 102 A C 2.192 179.849 177.584 0.122 0.000 1.159 102 A CA 1.828 54.002 52.037 0.228 0.000 0.656 102 A CB -1.158 17.892 19.000 0.083 0.000 0.800 102 A HN 0.626 nan 8.150 nan 0.000 0.453 103 T N -1.523 113.096 114.554 0.108 0.000 3.100 103 T HA 0.293 4.644 4.350 0.001 0.000 0.253 103 T C 0.808 175.547 174.700 0.064 0.000 1.118 103 T CA 0.200 62.345 62.100 0.074 0.000 1.058 103 T CB -0.886 68.021 68.868 0.065 0.000 0.953 103 T HN 0.591 nan 8.240 nan 0.000 0.515 104 I N -0.682 119.931 120.570 0.072 0.000 2.882 104 I HA 0.282 4.452 4.170 0.001 0.000 0.286 104 I C 0.809 176.956 176.117 0.049 0.000 1.139 104 I CA -0.454 60.879 61.300 0.055 0.000 1.379 104 I CB 0.732 38.764 38.000 0.053 0.000 1.410 104 I HN -0.190 nan 8.210 nan 0.000 0.594 105 D N 2.533 122.955 120.400 0.037 0.000 2.218 105 D HA -0.139 4.502 4.640 0.001 0.000 0.204 105 D C 0.226 176.546 176.300 0.033 0.000 0.976 105 D CA 1.618 55.637 54.000 0.031 0.000 0.853 105 D CB -0.073 40.741 40.800 0.023 0.000 0.939 105 D HN 0.810 nan 8.370 nan 0.000 0.481 106 D N -0.516 119.905 120.400 0.034 0.000 2.957 106 D HA 0.320 4.961 4.640 0.001 0.000 0.352 106 D C -0.176 176.144 176.300 0.033 0.000 1.352 106 D CA -0.552 53.465 54.000 0.028 0.000 0.831 106 D CB -0.228 40.584 40.800 0.019 0.000 1.147 106 D HN -0.067 nan 8.370 nan 0.000 0.467 107 A N 1.857 124.709 122.820 0.053 0.000 2.498 107 A HA 0.431 4.751 4.320 0.001 0.000 0.239 107 A C -2.049 175.576 177.584 0.068 0.000 1.068 107 A CA -0.819 51.273 52.037 0.092 0.000 0.766 107 A CB -0.085 18.997 19.000 0.136 0.000 1.003 107 A HN 0.220 nan 8.150 nan 0.000 0.497 108 P HA 0.192 nan 4.420 nan 0.000 0.276 108 P C -2.285 175.068 177.300 0.089 0.000 1.243 108 P CA -1.349 61.778 63.100 0.044 0.000 0.768 108 P CB 0.710 32.432 31.700 0.036 0.000 0.856 109 P HA -0.025 nan 4.420 nan 0.000 0.216 109 P C 0.243 177.650 177.300 0.178 0.000 1.153 109 P CA 1.407 64.357 63.100 -0.249 0.000 0.848 109 P CB 0.255 31.141 31.700 -1.357 0.000 0.787 110 L N -0.756 120.539 121.223 0.120 0.000 2.362 110 L HA 0.456 4.796 4.340 0.001 0.000 0.275 110 L C -0.635 176.327 176.870 0.154 0.000 0.998 110 L CA -1.110 53.848 54.840 0.197 0.000 0.820 110 L CB 2.068 44.221 42.059 0.155 0.000 1.270 110 L HN -0.192 nan 8.230 nan 0.000 0.415 111 L N 2.509 123.836 121.223 0.173 0.000 2.325 111 L HA 0.674 5.015 4.340 0.001 0.000 0.281 111 L C 0.242 177.152 176.870 0.067 0.000 1.004 111 L CA 0.023 54.891 54.840 0.046 0.000 0.823 111 L CB 1.732 43.688 42.059 -0.172 0.000 1.236 111 L HN 0.556 nan 8.230 nan 0.000 0.415 112 G N 4.950 113.812 108.800 0.103 0.000 2.351 112 G HA2 0.506 4.467 3.960 0.001 0.000 0.287 112 G HA3 0.506 4.467 3.960 0.001 0.000 0.287 112 G C -1.010 174.009 174.900 0.199 0.000 1.159 112 G CA -0.253 44.934 45.100 0.145 0.000 0.929 112 G HN 0.475 nan 8.290 nan 0.000 0.435 113 V N 3.651 123.588 119.914 0.040 0.000 2.448 113 V HA 0.322 4.442 4.120 0.001 0.000 0.295 113 V C -0.331 175.760 176.094 -0.004 0.000 1.025 113 V CA -0.868 61.463 62.300 0.052 0.000 0.859 113 V CB 1.570 33.412 31.823 0.032 0.000 0.988 113 V HN 0.874 nan 8.190 nan 0.000 0.431 114 H N 3.984 122.990 119.070 -0.107 0.000 2.595 114 H HA 0.787 5.344 4.556 0.001 0.000 0.313 114 H C -0.390 174.915 175.328 -0.039 0.000 1.023 114 H CA -0.198 55.766 56.048 -0.140 0.000 1.218 114 H CB 1.255 30.901 29.762 -0.192 0.000 1.403 114 H HN 0.871 nan 8.280 nan 0.000 0.477 115 A N 5.003 127.853 122.820 0.051 0.000 2.593 115 A HA 0.375 4.695 4.320 0.001 0.000 0.290 115 A C -1.024 176.554 177.584 -0.009 0.000 1.126 115 A CA -0.853 51.151 52.037 -0.054 0.000 0.695 115 A CB 1.272 20.262 19.000 -0.017 0.000 1.290 115 A HN 0.690 nan 8.150 nan 0.000 0.414 116 L N 1.211 122.412 121.223 -0.037 0.000 2.516 116 L HA 0.092 4.433 4.340 0.001 0.000 0.288 116 L C -0.979 175.896 176.870 0.009 0.000 1.246 116 L CA -1.072 53.764 54.840 -0.007 0.000 0.844 116 L CB 0.238 42.286 42.059 -0.018 0.000 1.106 116 L HN 0.600 nan 8.230 nan 0.000 0.509 117 P HA -0.238 nan 4.420 nan 0.000 0.217 117 P C 0.705 178.008 177.300 0.005 0.000 1.158 117 P CA 1.584 64.691 63.100 0.010 0.000 0.887 117 P CB -0.025 31.679 31.700 0.008 0.000 0.792 118 E N -1.081 119.120 120.200 0.001 0.000 2.444 118 E HA 0.299 4.649 4.350 0.001 0.000 0.191 118 E C 0.928 177.527 176.600 -0.001 0.000 1.041 118 E CA 0.002 56.401 56.400 -0.000 0.000 0.883 118 E CB -0.058 29.641 29.700 -0.002 0.000 1.024 118 E HN 0.095 nan 8.360 nan 0.000 0.470 119 A N 0.802 123.621 122.820 -0.002 0.000 2.465 119 A HA 0.193 4.513 4.320 0.001 0.000 0.255 119 A C 1.525 179.109 177.584 -0.000 0.000 1.274 119 A CA -0.354 51.680 52.037 -0.004 0.000 0.920 119 A CB -0.005 18.988 19.000 -0.012 0.000 1.033 119 A HN 0.218 nan 8.150 nan 0.000 0.516 120 L N -0.483 120.743 121.223 0.005 0.000 2.353 120 L HA -0.035 4.305 4.340 0.001 0.000 0.220 120 L C 2.471 179.349 176.870 0.013 0.000 1.133 120 L CA 1.695 56.541 54.840 0.010 0.000 0.798 120 L CB -0.606 41.461 42.059 0.014 0.000 0.922 120 L HN 0.433 nan 8.230 nan 0.000 0.445 121 A N -1.517 121.309 122.820 0.009 0.000 2.209 121 A HA -0.004 4.317 4.320 0.001 0.000 0.212 121 A C 1.459 179.049 177.584 0.010 0.000 1.158 121 A CA 0.640 52.684 52.037 0.011 0.000 0.742 121 A CB -0.668 18.335 19.000 0.005 0.000 0.790 121 A HN 0.156 nan 8.150 nan 0.000 0.472 125 R N 1.458 121.970 120.500 0.021 0.000 2.531 125 R HA 0.496 4.837 4.340 0.001 0.000 0.273 125 R C -1.967 174.355 176.300 0.036 0.000 1.070 125 R CA -1.235 54.870 56.100 0.007 0.000 1.112 125 R CB 0.397 30.696 30.300 -0.003 0.000 1.049 125 R HN 0.318 nan 8.270 nan 0.000 0.508 129 A N 7.362 130.189 122.820 0.012 0.000 2.401 129 A HA 0.801 5.121 4.320 0.001 0.000 0.259 129 A C -0.288 177.295 177.584 -0.001 0.000 1.103 129 A CA -0.088 51.956 52.037 0.013 0.000 0.789 129 A CB 0.375 19.397 19.000 0.036 0.000 1.035 129 A HN 0.550 nan 8.150 nan 0.000 0.491 130 I N 3.608 124.161 120.570 -0.029 0.000 2.439 130 I HA 0.456 4.626 4.170 0.001 0.000 0.285 130 I C -0.330 175.770 176.117 -0.029 0.000 1.021 130 I CA -0.667 60.617 61.300 -0.026 0.000 1.091 130 I CB 1.701 39.669 38.000 -0.053 0.000 1.242 130 I HN 0.581 nan 8.210 nan 0.000 0.439 131 V N 2.571 122.489 119.914 0.007 0.000 3.141 131 V HA 1.131 5.252 4.120 0.001 0.000 0.312 131 V C -0.136 175.972 176.094 0.023 0.000 1.157 131 V CA -0.418 61.891 62.300 0.015 0.000 1.041 131 V CB 1.697 33.539 31.823 0.032 0.000 1.071 131 V HN 0.929 nan 8.190 nan 0.000 0.441 132 G N -0.329 108.487 108.800 0.026 0.000 2.327 132 G HA2 0.412 4.372 3.960 0.001 0.000 0.291 132 G HA3 0.412 4.372 3.960 0.001 0.000 0.291 132 G C -0.654 174.259 174.900 0.022 0.000 1.290 132 G CA -0.276 44.837 45.100 0.021 0.000 0.857 132 G HN 1.245 nan 8.290 nan 0.000 0.520 133 S N 0.103 115.810 115.700 0.012 0.000 2.642 133 S HA 0.005 4.475 4.470 0.001 0.000 0.308 133 S C 1.734 176.346 174.600 0.020 0.000 1.255 133 S CA 0.463 58.669 58.200 0.010 0.000 1.057 133 S CB 0.820 64.019 63.200 -0.001 0.000 0.785 133 S HN 0.620 nan 8.310 nan 0.000 0.500 134 R N 2.058 122.570 120.500 0.020 0.000 2.075 134 R HA -0.051 4.289 4.340 0.001 0.000 0.232 134 R C 0.710 177.020 176.300 0.017 0.000 1.126 134 R CA 0.935 57.049 56.100 0.024 0.000 0.963 134 R CB -0.149 30.159 30.300 0.012 0.000 0.858 134 R HN 0.488 nan 8.270 nan 0.000 0.435 135 N N 1.062 119.767 118.700 0.007 0.000 2.719 135 N HA 0.149 4.889 4.740 0.001 0.000 0.243 135 N C -1.497 174.014 175.510 0.002 0.000 1.104 135 N CA -0.144 52.908 53.050 0.004 0.000 0.981 135 N CB 0.714 39.200 38.487 -0.002 0.000 1.290 135 N HN 0.147 nan 8.380 nan 0.000 0.513 136 A N 1.733 124.558 122.820 0.008 0.000 2.295 136 A HA 0.597 4.917 4.320 0.001 0.000 0.318 136 A C 0.406 177.993 177.584 0.004 0.000 1.134 136 A CA -0.659 51.382 52.037 0.006 0.000 0.827 136 A CB 0.385 19.395 19.000 0.017 0.000 1.136 136 A HN 0.669 nan 8.150 nan 0.000 0.493 137 S N 0.784 116.484 115.700 -0.001 0.000 2.603 137 S HA 0.412 4.882 4.470 0.001 0.000 0.268 137 S C 1.343 175.949 174.600 0.011 0.000 1.317 137 S CA -0.036 58.164 58.200 -0.000 0.000 1.012 137 S CB 0.956 64.151 63.200 -0.010 0.000 0.926 137 S HN 1.447 nan 8.310 nan 0.000 0.539 138 G N 1.098 109.904 108.800 0.011 0.000 2.469 138 G HA2 -0.123 3.837 3.960 0.001 0.000 0.219 138 G HA3 -0.123 3.837 3.960 0.001 0.000 0.219 138 G C 1.552 176.468 174.900 0.028 0.000 1.150 138 G CA 0.911 46.021 45.100 0.017 0.000 0.763 138 G HN 1.156 nan 8.290 nan 0.000 0.561 139 A N 0.726 123.562 122.820 0.026 0.000 1.930 139 A HA 0.192 4.513 4.320 0.001 0.000 0.217 139 A C 2.711 180.338 177.584 0.072 0.000 1.175 139 A CA 2.036 54.099 52.037 0.043 0.000 0.627 139 A CB -0.997 18.018 19.000 0.025 0.000 0.815 139 A HN 0.546 nan 8.150 nan 0.000 0.443 140 G N -0.050 108.776 108.800 0.043 0.000 2.418 140 G HA2 -0.161 3.799 3.960 0.001 0.000 0.217 140 G HA3 -0.161 3.799 3.960 0.001 0.000 0.217 140 G C 1.551 176.508 174.900 0.096 0.000 1.158 140 G CA 1.037 46.170 45.100 0.055 0.000 0.771 140 G HN 0.429 nan 8.290 nan 0.000 0.545 141 L N 0.040 121.300 121.223 0.062 0.000 2.042 141 L HA -0.087 4.253 4.340 0.001 0.000 0.210 141 L C 2.864 179.768 176.870 0.057 0.000 1.076 141 L CA 1.519 56.390 54.840 0.052 0.000 0.749 141 L CB -0.324 41.755 42.059 0.034 0.000 0.893 141 L HN 0.167 nan 8.230 nan 0.000 0.432 142 K N -0.181 120.258 120.400 0.065 0.000 2.026 142 K HA -0.221 4.100 4.320 0.001 0.000 0.208 142 K C 2.239 178.874 176.600 0.059 0.000 1.048 142 K CA 1.684 58.001 56.287 0.050 0.000 0.929 142 K CB -0.200 32.330 32.500 0.050 0.000 0.713 142 K HN 0.109 nan 8.250 nan 0.000 0.439 143 F N 1.242 121.180 119.950 -0.019 0.000 2.134 143 F HA -0.208 4.319 4.527 0.000 0.000 0.299 143 F C 2.074 177.856 175.800 -0.031 0.000 1.097 143 F CA 1.570 59.556 58.000 -0.024 0.000 1.264 143 F CB -0.252 38.735 39.000 -0.022 0.000 1.001 143 F HN 0.077 nan 8.300 nan 0.000 0.479 144 A N 0.272 123.212 122.820 0.199 0.000 1.908 144 A HA -0.091 4.229 4.320 0.001 0.000 0.218 144 A C 2.469 180.033 177.584 -0.033 0.000 1.181 144 A CA 1.780 53.875 52.037 0.097 0.000 0.627 144 A CB -1.813 17.235 19.000 0.079 0.000 0.818 144 A HN 0.509 nan 8.150 nan 0.000 0.445 145 G N -1.115 107.662 108.800 -0.037 0.000 2.421 145 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 145 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 145 G C 1.640 176.477 174.900 -0.105 0.000 1.171 145 G CA 1.343 46.408 45.100 -0.059 0.000 0.775 145 G HN 0.529 nan 8.290 nan 0.000 0.543 146 Q N -0.189 119.515 119.800 -0.160 0.000 2.084 146 Q HA -0.003 4.337 4.340 0.001 0.000 0.202 146 Q C 2.386 178.226 176.000 -0.267 0.000 0.978 146 Q CA 1.142 56.818 55.803 -0.212 0.000 0.844 146 Q CB -0.537 28.044 28.738 -0.262 0.000 0.898 146 Q HN 0.400 nan 8.270 nan 0.000 0.426 147 L N 0.018 121.013 121.223 -0.380 0.000 2.012 147 L HA -0.099 4.242 4.340 0.001 0.000 0.210 147 L C 2.077 178.841 176.870 -0.176 0.000 1.073 147 L CA 2.292 56.936 54.840 -0.326 0.000 0.748 147 L CB -1.007 40.857 42.059 -0.324 0.000 0.891 147 L HN 0.242 nan 8.230 nan 0.000 0.431 148 A N -0.554 122.189 122.820 -0.129 0.000 1.902 148 A HA -0.127 4.193 4.320 0.001 0.000 0.217 148 A C 2.446 179.993 177.584 -0.061 0.000 1.181 148 A CA 1.901 53.888 52.037 -0.083 0.000 0.623 148 A CB -1.237 17.722 19.000 -0.068 0.000 0.818 148 A HN 0.589 nan 8.150 nan 0.000 0.443 149 A N -0.021 122.757 122.820 -0.069 0.000 1.902 149 A HA -0.177 4.143 4.320 0.001 0.000 0.217 149 A C 1.771 179.328 177.584 -0.045 0.000 1.181 149 A CA 1.928 53.936 52.037 -0.050 0.000 0.623 149 A CB -0.573 18.395 19.000 -0.054 0.000 0.818 149 A HN 0.465 nan 8.150 nan 0.000 0.443 150 D N 0.054 120.409 120.400 -0.074 0.000 2.117 150 D HA -0.088 4.553 4.640 0.001 0.000 0.198 150 D C 1.956 178.244 176.300 -0.019 0.000 0.982 150 D CA 0.960 54.924 54.000 -0.060 0.000 0.828 150 D CB -0.377 40.362 40.800 -0.103 0.000 0.967 150 D HN 0.438 nan 8.370 nan 0.000 0.464 151 L N 0.564 121.768 121.223 -0.032 0.000 2.046 151 L HA -0.068 4.273 4.340 0.001 0.000 0.208 151 L C 2.550 179.522 176.870 0.168 0.000 1.077 151 L CA 1.382 56.248 54.840 0.043 0.000 0.747 151 L CB -0.670 41.333 42.059 -0.093 0.000 0.896 151 L HN 0.093 nan 8.230 nan 0.000 0.432 152 G N -0.467 108.382 108.800 0.081 0.000 2.418 152 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 152 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 152 G C 1.734 176.663 174.900 0.048 0.000 1.158 152 G CA 0.729 45.873 45.100 0.073 0.000 0.771 152 G HN 0.465 nan 8.290 nan 0.000 0.545 153 A N 0.808 123.645 122.820 0.028 0.000 2.070 153 A HA 0.344 4.664 4.320 0.001 0.000 0.220 153 A C 2.594 180.189 177.584 0.019 0.000 1.159 153 A CA 1.969 54.013 52.037 0.012 0.000 0.656 153 A CB -0.401 18.598 19.000 -0.002 0.000 0.800 153 A HN 0.753 nan 8.150 nan 0.000 0.453 154 A N -2.245 120.611 122.820 0.059 0.000 2.169 154 A HA 0.419 4.739 4.320 0.001 0.000 0.212 154 A C 1.751 179.311 177.584 -0.040 0.000 1.153 154 A CA 1.353 53.426 52.037 0.059 0.000 0.756 154 A CB -0.458 18.650 19.000 0.180 0.000 0.813 154 A HN 1.717 nan 8.150 nan 0.000 0.471 155 G N -2.389 106.386 108.800 -0.042 0.000 2.229 155 G HA2 -0.145 3.815 3.960 0.001 0.000 0.189 155 G HA3 -0.145 3.815 3.960 0.001 0.000 0.189 155 G C -0.006 174.763 174.900 -0.218 0.000 1.000 155 G CA -0.216 44.787 45.100 -0.162 0.000 0.663 155 G HN 0.257 nan 8.290 nan 0.000 0.493 156 F N 0.952 120.891 119.950 -0.019 0.000 2.410 156 F HA 0.572 5.099 4.527 0.000 0.000 0.334 156 F C 1.117 176.911 175.800 -0.010 0.000 1.134 156 F CA -0.592 57.400 58.000 -0.014 0.000 1.227 156 F CB 1.299 40.286 39.000 -0.022 0.000 1.194 156 F HN -0.049 nan 8.300 nan 0.000 0.571 157 V N 3.321 123.353 119.914 0.197 0.000 2.607 157 V HA 0.221 4.342 4.120 0.001 0.000 0.289 157 V C -0.151 176.017 176.094 0.124 0.000 1.053 157 V CA -0.712 61.662 62.300 0.123 0.000 0.996 157 V CB 1.413 33.288 31.823 0.088 0.000 0.995 157 V HN 0.438 nan 8.190 nan 0.000 0.476 158 V N 6.419 126.381 119.914 0.081 0.000 2.383 158 V HA 0.436 4.556 4.120 0.001 0.000 0.275 158 V C -0.057 176.068 176.094 0.052 0.000 1.036 158 V CA -0.258 62.065 62.300 0.039 0.000 0.889 158 V CB 1.440 33.262 31.823 -0.001 0.000 0.985 158 V HN 0.714 nan 8.190 nan 0.000 0.459 159 I N 4.331 124.923 120.570 0.037 0.000 2.441 159 I HA 0.739 4.909 4.170 0.001 0.000 0.295 159 I C 0.031 176.158 176.117 0.017 0.000 0.994 159 I CA 0.521 61.860 61.300 0.065 0.000 1.144 159 I CB 1.825 39.864 38.000 0.065 0.000 1.314 159 I HN 0.753 nan 8.210 nan 0.000 0.445 160 S N 3.068 118.814 115.700 0.077 0.000 2.757 160 S HA 0.611 5.081 4.470 0.001 0.000 0.285 160 S C 0.018 174.745 174.600 0.211 0.000 1.196 160 S CA -0.004 58.199 58.200 0.004 0.000 0.856 160 S CB 1.244 64.222 63.200 -0.370 0.000 1.212 160 S HN 0.756 nan 8.310 nan 0.000 0.516 161 G N 0.431 109.365 108.800 0.223 0.000 3.575 161 G HA2 0.448 4.408 3.960 0.001 0.000 0.273 161 G HA3 0.448 4.408 3.960 0.001 0.000 0.273 161 G C 0.298 175.384 174.900 0.311 0.000 1.053 161 G CA 0.141 45.387 45.100 0.245 0.000 0.803 161 G HN 1.041 nan 8.290 nan 0.000 0.528 162 L N -0.911 120.597 121.223 0.474 0.000 4.367 162 L HA -0.192 4.148 4.340 0.001 0.000 0.424 162 L C 1.216 178.327 176.870 0.402 0.000 1.152 162 L CA 0.493 55.540 54.840 0.345 0.000 0.974 162 L CB -1.604 40.560 42.059 0.175 0.000 2.012 162 L HN 0.464 nan 8.230 nan 0.000 0.922 163 A N -0.162 122.850 122.820 0.321 0.000 2.313 163 A HA 0.651 4.971 4.320 0.001 0.000 0.261 163 A C 0.729 178.499 177.584 0.309 0.000 1.090 163 A CA -0.385 51.808 52.037 0.260 0.000 0.807 163 A CB 0.367 19.472 19.000 0.175 0.000 1.055 163 A HN 0.265 nan 8.150 nan 0.000 0.492 164 R N -0.109 120.504 120.500 0.189 0.000 2.811 164 R HA 0.320 4.660 4.340 0.001 0.000 0.265 164 R C 1.305 177.682 176.300 0.128 0.000 1.026 164 R CA 1.230 57.431 56.100 0.167 0.000 1.142 164 R CB -0.814 29.496 30.300 0.018 0.000 1.027 164 R HN 1.778 nan 8.270 nan 0.000 0.465 165 G N 1.773 110.636 108.800 0.105 0.000 2.523 165 G HA2 -0.313 3.647 3.960 0.001 0.000 0.271 165 G HA3 -0.313 3.647 3.960 0.001 0.000 0.271 165 G C 1.037 175.970 174.900 0.055 0.000 1.146 165 G CA -0.027 45.111 45.100 0.063 0.000 0.961 165 G HN 0.443 nan 8.290 nan 0.000 0.549 166 I N 1.835 122.429 120.570 0.040 0.000 2.151 166 I HA -0.124 4.047 4.170 0.001 0.000 0.243 166 I C 2.516 178.632 176.117 -0.001 0.000 1.080 166 I CA 2.750 64.065 61.300 0.025 0.000 1.339 166 I CB -1.635 36.380 38.000 0.024 0.000 1.039 166 I HN 0.513 nan 8.210 nan 0.000 0.409 167 D N 0.792 121.196 120.400 0.007 0.000 2.103 167 D HA -0.242 4.398 4.640 0.001 0.000 0.190 167 D C 2.188 178.448 176.300 -0.067 0.000 0.997 167 D CA 1.824 55.789 54.000 -0.059 0.000 0.833 167 D CB -0.384 40.455 40.800 0.064 0.000 0.961 167 D HN 0.553 nan 8.370 nan 0.000 0.447 168 Q N 0.735 120.568 119.800 0.055 0.000 2.170 168 Q HA 0.010 4.350 4.340 0.001 0.000 0.203 168 Q C 1.971 177.965 176.000 -0.009 0.000 0.976 168 Q CA 1.880 57.689 55.803 0.011 0.000 0.858 168 Q CB -0.637 27.988 28.738 -0.189 0.000 0.907 168 Q HN 0.204 nan 8.270 nan 0.000 0.433 169 A N 1.202 124.016 122.820 -0.010 0.000 1.902 169 A HA 0.053 4.373 4.320 0.001 0.000 0.217 169 A C 2.423 179.990 177.584 -0.029 0.000 1.181 169 A CA 1.830 53.861 52.037 -0.011 0.000 0.623 169 A CB -1.149 17.854 19.000 0.004 0.000 0.818 169 A HN 0.569 nan 8.150 nan 0.000 0.443 170 A N -1.051 121.728 122.820 -0.068 0.000 1.873 170 A HA -0.150 4.170 4.320 0.001 0.000 0.215 170 A C 2.062 179.592 177.584 -0.091 0.000 1.186 170 A CA 1.521 53.495 52.037 -0.105 0.000 0.616 170 A CB -0.906 17.999 19.000 -0.159 0.000 0.823 170 A HN 0.637 nan 8.150 nan 0.000 0.442 171 H N -0.177 118.874 119.070 -0.033 0.000 2.319 171 H HA -0.082 4.475 4.556 0.001 0.000 0.299 171 H C 2.297 177.596 175.328 -0.048 0.000 1.092 171 H CA 1.789 57.812 56.048 -0.041 0.000 1.302 171 H CB -0.315 29.409 29.762 -0.063 0.000 1.373 171 H HN 0.467 nan 8.280 nan 0.000 0.497 172 R N 0.285 120.829 120.500 0.074 0.000 2.105 172 R HA -0.081 4.260 4.340 0.001 0.000 0.239 172 R C 2.282 178.585 176.300 0.005 0.000 1.135 172 R CA 1.157 57.267 56.100 0.016 0.000 0.967 172 R CB -0.135 30.159 30.300 -0.009 0.000 0.861 172 R HN 0.236 nan 8.270 nan 0.000 0.442 173 A N 0.307 123.126 122.820 -0.002 0.000 2.178 173 A HA -0.019 4.301 4.320 0.001 0.000 0.211 173 A C 1.660 179.238 177.584 -0.010 0.000 1.157 173 A CA 0.869 52.897 52.037 -0.015 0.000 0.780 173 A CB 0.167 19.148 19.000 -0.032 0.000 0.828 173 A HN 0.340 nan 8.150 nan 0.000 0.476 174 S N -0.809 114.895 115.700 0.006 0.000 2.568 174 S HA 0.288 4.758 4.470 0.001 0.000 0.232 174 S C 1.356 175.970 174.600 0.024 0.000 0.975 174 S CA -0.159 58.050 58.200 0.014 0.000 0.949 174 S CB -0.506 62.705 63.200 0.019 0.000 0.829 174 S HN 0.379 nan 8.310 nan 0.000 0.479 175 L N 2.231 123.465 121.223 0.018 0.000 1.978 175 L HA -0.199 4.142 4.340 0.001 0.000 0.218 175 L C 3.087 179.959 176.870 0.003 0.000 1.075 175 L CA 2.021 56.866 54.840 0.009 0.000 0.767 175 L CB -1.040 41.017 42.059 -0.003 0.000 0.890 175 L HN 0.640 nan 8.230 nan 0.000 0.434 176 S N -1.195 114.504 115.700 -0.001 0.000 2.428 176 S HA -0.106 4.364 4.470 0.001 0.000 0.230 176 S C 1.926 176.525 174.600 -0.001 0.000 1.014 176 S CA 0.920 59.118 58.200 -0.004 0.000 0.957 176 S CB -0.315 62.881 63.200 -0.007 0.000 0.784 176 S HN 0.539 nan 8.310 nan 0.000 0.499 177 S N 0.451 116.154 115.700 0.005 0.000 2.503 177 S HA 0.533 5.003 4.470 0.001 0.000 0.217 177 S C 1.015 175.624 174.600 0.015 0.000 0.999 177 S CA 0.040 58.245 58.200 0.008 0.000 0.914 177 S CB -0.270 62.938 63.200 0.013 0.000 0.782 177 S HN 1.554 nan 8.310 nan 0.000 0.520 178 G N -0.163 108.649 108.800 0.020 0.000 3.326 178 G HA2 0.260 4.220 3.960 0.001 0.000 0.681 178 G HA3 0.260 4.220 3.960 0.001 0.000 0.681 178 G C -0.779 174.149 174.900 0.047 0.000 1.255 178 G CA -0.385 44.730 45.100 0.025 0.000 0.976 178 G HN 0.478 nan 8.290 nan 0.000 0.563 179 T N 0.156 114.743 114.554 0.054 0.000 2.903 179 T HA 0.754 5.104 4.350 0.001 0.000 0.299 179 T C -0.623 174.131 174.700 0.091 0.000 1.093 179 T CA -0.302 61.861 62.100 0.104 0.000 1.002 179 T CB 1.953 70.930 68.868 0.181 0.000 1.127 179 T HN 1.260 nan 8.240 nan 0.000 0.488 180 V N 2.936 122.927 119.914 0.129 0.000 2.540 180 V HA 0.832 4.952 4.120 0.001 0.000 0.302 180 V C 0.084 176.275 176.094 0.161 0.000 1.035 180 V CA -0.931 61.425 62.300 0.093 0.000 0.873 180 V CB 1.459 33.324 31.823 0.070 0.000 0.992 180 V HN 1.118 nan 8.190 nan 0.000 0.428 181 A N 4.421 127.271 122.820 0.050 0.000 2.288 181 A HA 0.800 5.120 4.320 0.001 0.000 0.320 181 A C -0.634 176.979 177.584 0.048 0.000 1.217 181 A CA -0.508 51.552 52.037 0.039 0.000 0.840 181 A CB 1.232 20.119 19.000 -0.188 0.000 1.179 181 A HN 0.687 nan 8.150 nan 0.000 0.504 182 V N 4.472 124.433 119.914 0.079 0.000 2.364 182 V HA 0.261 4.381 4.120 0.001 0.000 0.272 182 V C 0.057 176.157 176.094 0.010 0.000 1.036 182 V CA -0.153 62.164 62.300 0.028 0.000 0.880 182 V CB 0.638 32.482 31.823 0.035 0.000 0.991 182 V HN 0.732 nan 8.190 nan 0.000 0.460 183 L N 3.838 125.023 121.223 -0.063 0.000 2.334 183 L HA 0.507 4.847 4.340 0.001 0.000 0.277 183 L C 1.421 178.203 176.870 -0.146 0.000 1.075 183 L CA -0.342 54.444 54.840 -0.089 0.000 0.804 183 L CB 1.212 43.167 42.059 -0.172 0.000 1.174 183 L HN 0.699 nan 8.230 nan 0.000 0.438 184 A N 2.281 124.976 122.820 -0.207 0.000 2.072 184 A HA 0.304 4.624 4.320 0.001 0.000 0.216 184 A C 1.010 178.414 177.584 -0.300 0.000 1.156 184 A CA 1.039 52.833 52.037 -0.405 0.000 0.701 184 A CB -0.182 18.168 19.000 -1.084 0.000 0.816 184 A HN 0.864 nan 8.150 nan 0.000 0.458 185 G N -1.602 107.095 108.800 -0.172 0.000 3.257 185 G HA2 0.483 4.444 3.960 0.001 0.000 0.205 185 G HA3 0.483 4.444 3.960 0.001 0.000 0.205 185 G C 0.319 175.184 174.900 -0.058 0.000 1.234 185 G CA -0.145 44.942 45.100 -0.021 0.000 0.918 185 G HN 0.610 nan 8.290 nan 0.000 0.602 186 G N -1.523 107.300 108.800 0.039 0.000 2.554 186 G HA2 0.283 4.244 3.960 0.001 0.000 0.238 186 G HA3 0.283 4.244 3.960 0.001 0.000 0.238 186 G C 0.727 175.611 174.900 -0.026 0.000 1.259 186 G CA -0.120 44.992 45.100 0.020 0.000 0.843 186 G HN 0.540 nan 8.290 nan 0.000 0.582 187 H N 0.605 119.692 119.070 0.028 0.000 2.489 187 H HA -0.121 4.436 4.556 0.001 0.000 0.295 187 H C 1.536 176.888 175.328 0.040 0.000 1.082 187 H CA 1.805 57.874 56.048 0.035 0.000 1.295 187 H CB 0.416 30.180 29.762 0.002 0.000 1.380 187 H HN 0.690 nan 8.280 nan 0.000 0.548 188 D N -0.372 120.104 120.400 0.127 0.000 2.369 188 D HA -0.017 4.623 4.640 0.001 0.000 0.211 188 D C 0.193 176.537 176.300 0.074 0.000 1.077 188 D CA 0.036 54.090 54.000 0.089 0.000 0.842 188 D CB 0.324 41.162 40.800 0.063 0.000 0.947 188 D HN -0.004 nan 8.370 nan 0.000 0.509 189 K N 1.511 121.954 120.400 0.072 0.000 2.606 189 K HA 0.261 4.582 4.320 0.001 0.000 0.196 189 K C -0.319 176.339 176.600 0.096 0.000 1.048 189 K CA -0.671 55.661 56.287 0.074 0.000 1.017 189 K CB 1.238 33.775 32.500 0.062 0.000 1.413 189 K HN 0.068 nan 8.250 nan 0.000 0.568 190 I N 1.731 122.361 120.570 0.101 0.000 2.474 190 I HA 0.178 4.348 4.170 0.001 0.000 0.287 190 I C 0.023 176.245 176.117 0.174 0.000 1.048 190 I CA -0.656 60.713 61.300 0.115 0.000 1.383 190 I CB -0.058 37.994 38.000 0.086 0.000 1.412 190 I HN 0.361 nan 8.210 nan 0.000 0.531 191 Y N 7.979 128.341 120.300 0.104 0.000 2.406 191 Y HA 0.534 5.084 4.550 0.001 0.000 0.340 191 Y C -2.384 173.606 175.900 0.150 0.000 0.975 191 Y CA -2.001 56.183 58.100 0.139 0.000 1.056 191 Y CB 2.054 40.677 38.460 0.272 0.000 1.210 191 Y HN 0.423 nan 8.280 nan 0.000 0.448 192 P HA 0.216 nan 4.420 nan 0.000 0.274 192 P C -0.128 176.889 177.300 -0.471 0.000 1.231 192 P CA 0.077 62.520 63.100 -1.096 0.000 0.790 192 P CB 1.474 32.544 31.700 -1.050 0.000 0.951 193 A N 2.173 124.772 122.820 -0.369 0.000 1.933 193 A HA -0.205 4.115 4.320 0.001 0.000 0.218 193 A C 1.803 179.322 177.584 -0.109 0.000 1.175 193 A CA 1.631 53.589 52.037 -0.132 0.000 0.628 193 A CB -1.148 17.812 19.000 -0.067 0.000 0.814 193 A HN 0.581 nan 8.150 nan 0.000 0.444 194 E N -0.551 119.539 120.200 -0.183 0.000 2.401 194 E HA -0.134 4.216 4.350 0.001 0.000 0.199 194 E C 0.939 177.570 176.600 0.050 0.000 1.023 194 E CA 0.957 57.298 56.400 -0.098 0.000 0.859 194 E CB -0.365 29.243 29.700 -0.153 0.000 0.780 194 E HN 0.871 nan 8.360 nan 0.000 0.523 195 H N -1.102 117.924 119.070 -0.074 0.000 2.520 195 H HA 0.179 4.735 4.556 0.001 0.000 0.284 195 H C 1.082 176.390 175.328 -0.034 0.000 1.037 195 H CA -0.293 55.726 56.048 -0.048 0.000 1.168 195 H CB 0.495 30.231 29.762 -0.044 0.000 1.497 195 H HN 0.147 nan 8.280 nan 0.000 0.547 196 E N 0.910 121.160 120.200 0.083 0.000 2.085 196 E HA -0.179 4.171 4.350 0.001 0.000 0.194 196 E C 1.245 177.867 176.600 0.037 0.000 0.994 196 E CA 1.345 57.777 56.400 0.054 0.000 0.801 196 E CB 0.207 29.931 29.700 0.041 0.000 0.743 196 E HN 0.445 nan 8.360 nan 0.000 0.453 197 D N 0.295 120.716 120.400 0.034 0.000 2.084 197 D HA -0.153 4.487 4.640 0.001 0.000 0.194 197 D C 1.962 178.257 176.300 -0.008 0.000 0.990 197 D CA 0.586 54.594 54.000 0.015 0.000 0.826 197 D CB -0.390 40.420 40.800 0.017 0.000 0.971 197 D HN 0.066 nan 8.370 nan 0.000 0.453 198 L N 0.725 121.936 121.223 -0.020 0.000 2.013 198 L HA -0.172 4.168 4.340 0.001 0.000 0.212 198 L C 2.143 178.959 176.870 -0.090 0.000 1.073 198 L CA 1.477 56.271 54.840 -0.076 0.000 0.753 198 L CB -0.862 41.096 42.059 -0.168 0.000 0.890 198 L HN 0.032 nan 8.230 nan 0.000 0.432 199 L N -0.971 120.211 121.223 -0.068 0.000 2.042 199 L HA -0.199 4.142 4.340 0.001 0.000 0.210 199 L C 2.352 179.181 176.870 -0.068 0.000 1.076 199 L CA 1.952 56.746 54.840 -0.076 0.000 0.749 199 L CB -0.919 41.128 42.059 -0.019 0.000 0.893 199 L HN 0.442 nan 8.230 nan 0.000 0.432 200 L N -0.563 120.638 121.223 -0.036 0.000 2.083 200 L HA -0.209 4.131 4.340 0.001 0.000 0.209 200 L C 2.051 178.889 176.870 -0.053 0.000 1.083 200 L CA 1.859 56.676 54.840 -0.038 0.000 0.752 200 L CB -1.028 41.027 42.059 -0.006 0.000 0.899 200 L HN 0.331 nan 8.230 nan 0.000 0.433 201 D N -0.408 119.962 120.400 -0.049 0.000 2.144 201 D HA -0.167 4.473 4.640 0.001 0.000 0.200 201 D C 2.359 178.623 176.300 -0.059 0.000 0.978 201 D CA 1.621 55.593 54.000 -0.047 0.000 0.833 201 D CB -0.094 40.682 40.800 -0.040 0.000 0.961 201 D HN 0.427 nan 8.370 nan 0.000 0.470 202 I N 0.965 121.487 120.570 -0.080 0.000 2.118 202 I HA -0.272 3.899 4.170 0.001 0.000 0.241 202 I C 2.158 178.221 176.117 -0.090 0.000 1.070 202 I CA 0.713 61.961 61.300 -0.086 0.000 1.327 202 I CB -0.168 37.752 38.000 -0.134 0.000 1.034 202 I HN -0.010 nan 8.210 nan 0.000 0.405 203 I N 0.247 120.742 120.570 -0.125 0.000 2.179 203 I HA -0.260 3.911 4.170 0.001 0.000 0.242 203 I C 2.562 178.618 176.117 -0.103 0.000 1.088 203 I CA 1.546 62.748 61.300 -0.163 0.000 1.357 203 I CB -1.540 36.287 38.000 -0.289 0.000 1.051 203 I HN 0.360 nan 8.210 nan 0.000 0.409 204 Q N 0.331 120.086 119.800 -0.076 0.000 2.226 204 Q HA -0.110 4.230 4.340 0.001 0.000 0.204 204 Q C 1.620 177.597 176.000 -0.037 0.000 0.975 204 Q CA 1.678 57.452 55.803 -0.048 0.000 0.866 204 Q CB -0.377 28.340 28.738 -0.035 0.000 0.915 204 Q HN 0.688 nan 8.270 nan 0.000 0.440 205 T N -2.932 111.599 114.554 -0.039 0.000 3.251 205 T HA 0.332 4.683 4.350 0.001 0.000 0.259 205 T C 0.198 174.883 174.700 -0.025 0.000 0.998 205 T CA -0.421 61.662 62.100 -0.027 0.000 0.905 205 T CB 0.068 68.923 68.868 -0.022 0.000 1.067 205 T HN 0.266 nan 8.240 nan 0.000 0.569 206 R N -0.760 119.720 120.500 -0.033 0.000 3.854 206 R HA -0.118 4.222 4.340 0.001 0.000 0.352 206 R C 0.844 177.129 176.300 -0.025 0.000 1.156 206 R CA 0.331 56.414 56.100 -0.028 0.000 0.917 206 R CB -2.253 28.037 30.300 -0.017 0.000 1.471 206 R HN 0.637 nan 8.270 nan 0.000 0.521 207 G N -0.083 108.696 108.800 -0.034 0.000 2.695 207 G HA2 0.834 4.795 3.960 0.001 0.000 0.213 207 G HA3 0.834 4.795 3.960 0.001 0.000 0.213 207 G C -0.567 174.308 174.900 -0.042 0.000 1.406 207 G CA 0.151 45.236 45.100 -0.024 0.000 1.049 207 G HN 0.403 nan 8.290 nan 0.000 0.573 208 A N -2.432 120.367 122.820 -0.035 0.000 2.604 208 A HA 0.792 5.112 4.320 0.001 0.000 0.295 208 A C -0.731 176.848 177.584 -0.008 0.000 1.067 208 A CA 0.139 52.157 52.037 -0.032 0.000 0.683 208 A CB 1.055 20.057 19.000 0.003 0.000 1.281 208 A HN 1.980 nan 8.150 nan 0.000 0.407 209 A N 0.994 123.839 122.820 0.041 0.000 2.330 209 A HA 0.821 5.141 4.320 0.001 0.000 0.327 209 A C -0.214 177.511 177.584 0.236 0.000 1.155 209 A CA -0.332 51.774 52.037 0.115 0.000 0.803 209 A CB 0.319 19.420 19.000 0.169 0.000 1.208 209 A HN 1.927 nan 8.150 nan 0.000 0.477 210 I N -0.719 119.922 120.570 0.119 0.000 2.689 210 I HA 0.898 5.068 4.170 0.001 0.000 0.299 210 I C -0.519 175.568 176.117 -0.051 0.000 1.059 210 I CA -0.549 60.812 61.300 0.101 0.000 1.055 210 I CB 2.303 40.314 38.000 0.018 0.000 1.243 210 I HN 0.550 nan 8.210 nan 0.000 0.425 211 S N 2.990 118.670 115.700 -0.033 0.000 2.537 211 S HA 0.389 4.859 4.470 0.001 0.000 0.271 211 S C -1.034 173.538 174.600 -0.046 0.000 1.148 211 S CA -0.650 57.464 58.200 -0.145 0.000 0.868 211 S CB 1.644 64.604 63.200 -0.401 0.000 1.115 211 S HN 0.962 nan 8.310 nan 0.000 0.461 215 L N 1.188 122.456 121.223 0.075 0.000 2.514 215 L HA 0.291 4.631 4.340 0.001 0.000 0.280 215 L C 1.583 178.500 176.870 0.078 0.000 1.223 215 L CA 1.730 56.617 54.840 0.078 0.000 0.864 215 L CB -0.127 41.965 42.059 0.056 0.000 1.118 215 L HN 0.995 nan 8.230 nan 0.000 0.494 216 G N 1.701 110.546 108.800 0.074 0.000 2.179 216 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 216 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 216 G C 0.206 175.142 174.900 0.060 0.000 0.977 216 G CA 0.413 45.546 45.100 0.056 0.000 0.641 216 G HN 0.844 nan 8.290 nan 0.000 0.533 217 H N 0.750 119.819 119.070 -0.001 0.000 3.015 217 H HA 0.496 5.052 4.556 0.001 0.000 0.268 217 H C 0.580 175.894 175.328 -0.022 0.000 1.113 217 H CA -0.231 55.807 56.048 -0.016 0.000 1.479 217 H CB 0.478 30.222 29.762 -0.030 0.000 1.493 217 H HN 0.135 nan 8.280 nan 0.000 0.486 218 V N 8.471 128.237 119.914 -0.246 0.000 2.521 218 V HA 0.105 4.226 4.120 0.001 0.000 0.286 218 V C -1.826 174.165 176.094 -0.172 0.000 1.034 218 V CA -1.496 60.722 62.300 -0.137 0.000 1.045 218 V CB 0.628 32.386 31.823 -0.109 0.000 0.974 218 V HN 0.843 nan 8.190 nan 0.000 0.480 219 P HA 0.237 nan 4.420 nan 0.000 0.267 219 P C -0.322 176.962 177.300 -0.026 0.000 1.205 219 P CA 0.124 63.185 63.100 -0.065 0.000 0.765 219 P CB 0.517 32.118 31.700 -0.166 0.000 0.828 220 R N 1.482 121.986 120.500 0.007 0.000 2.758 220 R HA 0.482 4.822 4.340 0.001 0.000 0.265 220 R C 1.947 178.357 176.300 0.184 0.000 1.016 220 R CA -0.620 55.512 56.100 0.053 0.000 1.040 220 R CB 0.454 30.772 30.300 0.030 0.000 1.152 220 R HN 0.475 nan 8.270 nan 0.000 0.503 221 G N 1.487 110.366 108.800 0.132 0.000 2.574 221 G HA2 -0.388 3.572 3.960 0.001 0.000 0.220 221 G HA3 -0.388 3.572 3.960 0.001 0.000 0.220 221 G C 1.075 176.109 174.900 0.223 0.000 1.173 221 G CA 1.554 46.745 45.100 0.151 0.000 0.772 221 G HN 0.684 nan 8.290 nan 0.000 0.585 222 K N 0.036 120.512 120.400 0.127 0.000 2.362 222 K HA 0.010 4.330 4.320 0.001 0.000 0.200 222 K C 1.329 177.974 176.600 0.075 0.000 1.046 222 K CA 1.396 57.739 56.287 0.094 0.000 0.952 222 K CB -0.009 32.524 32.500 0.055 0.000 0.753 222 K HN 0.135 nan 8.250 nan 0.000 0.466 223 D N 0.644 121.068 120.400 0.039 0.000 2.269 223 D HA -0.051 4.589 4.640 0.001 0.000 0.208 223 D C 1.426 177.617 176.300 -0.182 0.000 0.963 223 D CA 0.746 54.679 54.000 -0.111 0.000 0.864 223 D CB -0.124 40.548 40.800 -0.213 0.000 0.936 223 D HN 0.227 nan 8.370 nan 0.000 0.505 224 F N 0.802 120.754 119.950 0.004 0.000 2.113 224 F HA -0.019 4.508 4.527 0.000 0.000 0.297 224 F C -0.401 175.409 175.800 0.016 0.000 1.103 224 F CA 0.726 58.734 58.000 0.014 0.000 1.248 224 F CB -1.634 37.374 39.000 0.012 0.000 0.999 224 F HN 0.037 nan 8.300 nan 0.000 0.475 225 P HA -0.167 nan 4.420 nan 0.000 0.217 225 P C 1.403 178.734 177.300 0.051 0.000 1.150 225 P CA 1.456 64.614 63.100 0.097 0.000 0.832 225 P CB -0.012 31.734 31.700 0.077 0.000 0.787 226 R N 0.463 120.977 120.500 0.023 0.000 2.096 226 R HA -0.117 4.223 4.340 0.001 0.000 0.235 226 R C 2.397 178.686 176.300 -0.017 0.000 1.127 226 R CA 1.332 57.428 56.100 -0.007 0.000 0.968 226 R CB -0.784 29.496 30.300 -0.035 0.000 0.861 226 R HN -0.067 nan 8.270 nan 0.000 0.440 227 R N 0.391 120.874 120.500 -0.029 0.000 2.189 227 R HA -0.033 4.307 4.340 0.001 0.000 0.218 227 R C 0.686 176.992 176.300 0.010 0.000 1.074 227 R CA 1.325 57.406 56.100 -0.032 0.000 0.991 227 R CB -0.539 29.719 30.300 -0.070 0.000 0.883 227 R HN 0.268 nan 8.270 nan 0.000 0.457 228 N N 1.941 120.662 118.700 0.036 0.000 2.289 228 N HA -0.182 4.558 4.740 0.001 0.000 0.184 228 N C 1.830 177.361 175.510 0.034 0.000 1.016 228 N CA 1.512 54.591 53.050 0.049 0.000 0.872 228 N CB -0.425 38.099 38.487 0.062 0.000 0.973 228 N HN 0.499 nan 8.380 nan 0.000 0.433 229 R N 1.012 121.527 120.500 0.024 0.000 2.148 229 R HA 0.003 4.343 4.340 0.001 0.000 0.227 229 R C 1.630 177.941 176.300 0.019 0.000 1.103 229 R CA 0.850 56.962 56.100 0.021 0.000 0.983 229 R CB -0.486 29.823 30.300 0.016 0.000 0.874 229 R HN 0.203 nan 8.270 nan 0.000 0.451 230 L N 0.452 121.681 121.223 0.010 0.000 2.179 230 L HA 0.018 4.358 4.340 0.001 0.000 0.208 230 L C 2.471 179.348 176.870 0.012 0.000 1.096 230 L CA 0.672 55.512 54.840 -0.000 0.000 0.779 230 L CB -0.348 41.698 42.059 -0.023 0.000 0.922 230 L HN 0.114 nan 8.230 nan 0.000 0.443 231 I N 0.228 120.813 120.570 0.025 0.000 2.142 231 I HA -0.287 3.883 4.170 0.001 0.000 0.240 231 I C 2.858 178.998 176.117 0.038 0.000 1.078 231 I CA 1.804 63.127 61.300 0.038 0.000 1.343 231 I CB -0.314 37.717 38.000 0.050 0.000 1.046 231 I HN 0.344 nan 8.210 nan 0.000 0.405 232 S N 0.818 116.540 115.700 0.037 0.000 2.371 232 S HA -0.060 4.410 4.470 0.001 0.000 0.224 232 S C 2.199 176.824 174.600 0.041 0.000 1.029 232 S CA 0.876 59.099 58.200 0.039 0.000 0.978 232 S CB -1.229 61.991 63.200 0.033 0.000 0.833 232 S HN 0.460 nan 8.310 nan 0.000 0.466 233 G N 1.555 110.376 108.800 0.036 0.000 2.442 233 G HA2 0.031 3.991 3.960 0.001 0.000 0.219 233 G HA3 0.031 3.991 3.960 0.001 0.000 0.219 233 G C 1.583 176.512 174.900 0.048 0.000 1.141 233 G CA 0.800 45.925 45.100 0.042 0.000 0.763 233 G HN 0.822 nan 8.290 nan 0.000 0.554 234 A N 0.227 123.070 122.820 0.037 0.000 2.119 234 A HA 0.377 4.697 4.320 0.001 0.000 0.216 234 A C 1.833 179.454 177.584 0.062 0.000 1.152 234 A CA 1.145 53.206 52.037 0.040 0.000 0.708 234 A CB -0.313 18.694 19.000 0.011 0.000 0.805 234 A HN 0.654 nan 8.150 nan 0.000 0.460 235 S N -1.416 114.322 115.700 0.064 0.000 2.652 235 S HA 0.365 4.836 4.470 0.001 0.000 0.270 235 S C 0.520 175.176 174.600 0.093 0.000 1.243 235 S CA 0.110 58.357 58.200 0.079 0.000 0.999 235 S CB 1.521 64.762 63.200 0.069 0.000 0.973 235 S HN 0.540 nan 8.310 nan 0.000 0.544 236 V N 0.932 120.916 119.914 0.116 0.000 3.444 236 V HA 0.560 4.681 4.120 0.001 0.000 0.308 236 V C 0.590 176.770 176.094 0.142 0.000 1.371 236 V CA 0.950 63.327 62.300 0.129 0.000 1.141 236 V CB -0.547 31.377 31.823 0.169 0.000 1.037 236 V HN 1.284 nan 8.190 nan 0.000 0.433 237 G N -0.771 108.113 108.800 0.139 0.000 2.402 237 G HA2 0.425 4.386 3.960 0.001 0.000 0.301 237 G HA3 0.425 4.386 3.960 0.001 0.000 0.301 237 G C -1.841 173.175 174.900 0.193 0.000 1.615 237 G CA -0.276 44.967 45.100 0.239 0.000 0.889 237 G HN 0.119 nan 8.290 nan 0.000 0.647 238 V N 0.946 120.988 119.914 0.213 0.000 2.407 238 V HA 0.762 4.883 4.120 0.001 0.000 0.291 238 V C 0.524 176.757 176.094 0.231 0.000 1.018 238 V CA -0.282 62.108 62.300 0.149 0.000 0.842 238 V CB 1.346 33.212 31.823 0.071 0.000 0.996 238 V HN 1.515 nan 8.190 nan 0.000 0.426 239 A N 5.083 128.010 122.820 0.178 0.000 2.276 239 A HA 0.791 5.111 4.320 0.001 0.000 0.316 239 A C -0.514 177.131 177.584 0.102 0.000 1.229 239 A CA -0.460 51.685 52.037 0.180 0.000 0.851 239 A CB 1.056 20.118 19.000 0.102 0.000 1.165 239 A HN 0.676 nan 8.150 nan 0.000 0.513 240 V N 5.005 124.973 119.914 0.090 0.000 2.370 240 V HA 0.163 4.283 4.120 0.001 0.000 0.279 240 V C 0.726 176.834 176.094 0.023 0.000 1.029 240 V CA -0.406 61.922 62.300 0.046 0.000 0.870 240 V CB 0.980 32.822 31.823 0.031 0.000 0.984 240 V HN 0.851 nan 8.190 nan 0.000 0.451 241 I N 2.309 122.889 120.570 0.016 0.000 2.494 241 I HA 0.245 4.416 4.170 0.001 0.000 0.250 241 I C 0.909 176.982 176.117 -0.074 0.000 1.112 241 I CA 1.000 62.290 61.300 -0.018 0.000 1.438 241 I CB -0.250 37.785 38.000 0.058 0.000 1.111 241 I HN 0.652 nan 8.210 nan 0.000 0.431 242 E N -0.303 119.872 120.200 -0.041 0.000 2.372 242 E HA 0.699 5.049 4.350 0.001 0.000 0.279 242 E C -1.418 175.161 176.600 -0.034 0.000 0.946 242 E CA -0.544 55.824 56.400 -0.054 0.000 0.769 242 E CB 3.176 32.849 29.700 -0.044 0.000 1.230 242 E HN 0.093 nan 8.360 nan 0.000 0.442 243 A N 1.284 124.075 122.820 -0.047 0.000 2.521 243 A HA 0.629 4.950 4.320 0.001 0.000 0.298 243 A C -0.957 176.586 177.584 -0.068 0.000 1.044 243 A CA -0.229 51.789 52.037 -0.032 0.000 0.911 243 A CB 0.818 19.815 19.000 -0.005 0.000 1.376 243 A HN 0.612 nan 8.150 nan 0.000 0.392 244 A N 1.744 124.525 122.820 -0.066 0.000 2.296 244 A HA 0.641 4.961 4.320 0.001 0.000 0.264 244 A C -0.131 177.436 177.584 -0.029 0.000 1.097 244 A CA -0.237 51.730 52.037 -0.117 0.000 0.811 244 A CB -0.139 18.818 19.000 -0.071 0.000 1.072 244 A HN 1.027 nan 8.150 nan 0.000 0.495 245 Y N 0.597 120.892 120.300 -0.008 0.000 2.904 245 Y HA 0.053 4.603 4.550 0.001 0.000 0.336 245 Y C 1.673 177.570 175.900 -0.005 0.000 1.263 245 Y CA 1.420 59.516 58.100 -0.007 0.000 1.547 245 Y CB -0.016 38.440 38.460 -0.007 0.000 1.272 245 Y HN 0.837 nan 8.280 nan 0.000 0.596 246 R N -0.758 119.844 120.500 0.169 0.000 3.840 246 R HA -0.192 4.148 4.340 0.001 0.000 0.464 246 R C 0.284 176.619 176.300 0.060 0.000 0.986 246 R CA 0.694 56.846 56.100 0.085 0.000 1.305 246 R CB -1.794 28.546 30.300 0.066 0.000 1.950 246 R HN 0.487 nan 8.270 nan 0.000 0.526 247 S N 0.341 116.077 115.700 0.061 0.000 2.537 247 S HA 0.252 4.722 4.470 0.001 0.000 0.286 247 S C 1.790 176.414 174.600 0.039 0.000 1.299 247 S CA 0.533 58.755 58.200 0.038 0.000 1.067 247 S CB 1.256 64.473 63.200 0.029 0.000 0.864 247 S HN 0.419 nan 8.310 nan 0.000 0.494 248 G N 3.032 111.851 108.800 0.033 0.000 2.462 248 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 248 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 248 G C 1.651 176.581 174.900 0.050 0.000 1.121 248 G CA 0.944 46.069 45.100 0.042 0.000 0.758 248 G HN 0.971 nan 8.290 nan 0.000 0.559 249 S N 0.590 116.317 115.700 0.045 0.000 2.419 249 S HA -0.009 4.461 4.470 0.001 0.000 0.233 249 S C 2.225 176.849 174.600 0.041 0.000 1.016 249 S CA 0.935 59.162 58.200 0.044 0.000 0.974 249 S CB -0.345 62.876 63.200 0.036 0.000 0.786 249 S HN 0.320 nan 8.310 nan 0.000 0.492 250 L N 0.530 121.778 121.223 0.041 0.000 2.275 250 L HA 0.051 4.391 4.340 0.001 0.000 0.215 250 L C 2.362 179.254 176.870 0.036 0.000 1.119 250 L CA 0.762 55.626 54.840 0.040 0.000 0.790 250 L CB -0.675 41.415 42.059 0.052 0.000 0.919 250 L HN 0.309 nan 8.230 nan 0.000 0.443 251 I N -0.446 120.148 120.570 0.040 0.000 2.179 251 I HA -0.260 3.911 4.170 0.001 0.000 0.242 251 I C 2.504 178.642 176.117 0.036 0.000 1.088 251 I CA 1.506 62.829 61.300 0.038 0.000 1.357 251 I CB -0.630 37.398 38.000 0.046 0.000 1.051 251 I HN 0.201 nan 8.210 nan 0.000 0.409 252 T N 0.921 115.500 114.554 0.042 0.000 2.720 252 T HA -0.222 4.128 4.350 0.001 0.000 0.268 252 T C 2.071 176.788 174.700 0.029 0.000 1.037 252 T CA 1.544 63.667 62.100 0.040 0.000 1.144 252 T CB -0.420 68.476 68.868 0.046 0.000 0.864 252 T HN 0.497 nan 8.240 nan 0.000 0.444 253 A N 1.673 124.509 122.820 0.026 0.000 1.902 253 A HA -0.116 4.204 4.320 0.001 0.000 0.217 253 A C 2.417 180.005 177.584 0.006 0.000 1.181 253 A CA 1.392 53.437 52.037 0.014 0.000 0.623 253 A CB -0.492 18.516 19.000 0.013 0.000 0.818 253 A HN 0.397 nan 8.150 nan 0.000 0.443 254 R N -1.112 119.396 120.500 0.012 0.000 2.075 254 R HA -0.068 4.272 4.340 0.001 0.000 0.232 254 R C 2.395 178.700 176.300 0.008 0.000 1.126 254 R CA 1.147 57.252 56.100 0.008 0.000 0.963 254 R CB -0.258 30.049 30.300 0.011 0.000 0.858 254 R HN 0.314 nan 8.270 nan 0.000 0.435 255 R N 0.506 121.015 120.500 0.014 0.000 2.091 255 R HA -0.068 4.272 4.340 0.001 0.000 0.238 255 R C 2.166 178.473 176.300 0.012 0.000 1.136 255 R CA 1.569 57.678 56.100 0.016 0.000 0.959 255 R CB -0.946 29.367 30.300 0.022 0.000 0.856 255 R HN 0.247 nan 8.270 nan 0.000 0.437 256 A N 1.220 124.046 122.820 0.011 0.000 1.883 256 A HA -0.105 4.215 4.320 0.001 0.000 0.217 256 A C 2.428 180.008 177.584 -0.007 0.000 1.186 256 A CA 2.103 54.143 52.037 0.005 0.000 0.624 256 A CB -0.770 18.231 19.000 0.002 0.000 0.822 256 A HN 0.349 nan 8.150 nan 0.000 0.444 257 A N 0.137 122.948 122.820 -0.015 0.000 1.883 257 A HA -0.232 4.088 4.320 0.001 0.000 0.217 257 A C 1.766 179.344 177.584 -0.010 0.000 1.186 257 A CA 2.005 54.029 52.037 -0.021 0.000 0.624 257 A CB -0.763 18.223 19.000 -0.023 0.000 0.822 257 A HN 0.488 nan 8.150 nan 0.000 0.444 258 D N -0.300 120.099 120.400 -0.003 0.000 2.158 258 D HA -0.179 4.461 4.640 0.001 0.000 0.197 258 D C 2.020 178.324 176.300 0.006 0.000 0.995 258 D CA 1.681 55.682 54.000 0.002 0.000 0.846 258 D CB -0.439 40.365 40.800 0.006 0.000 0.941 258 D HN 0.685 nan 8.370 nan 0.000 0.456 259 Q N -0.856 118.949 119.800 0.009 0.000 2.432 259 Q HA 0.196 4.537 4.340 0.001 0.000 0.205 259 Q C 1.220 177.228 176.000 0.013 0.000 0.945 259 Q CA 0.646 56.459 55.803 0.016 0.000 0.924 259 Q CB 0.552 29.303 28.738 0.023 0.000 1.016 259 Q HN 0.336 nan 8.270 nan 0.000 0.503 260 G N 1.133 109.935 108.800 0.003 0.000 2.141 260 G HA2 -0.218 3.742 3.960 0.001 0.000 0.242 260 G HA3 -0.218 3.742 3.960 0.001 0.000 0.242 260 G C -0.124 174.773 174.900 -0.005 0.000 0.982 260 G CA -0.388 44.711 45.100 -0.002 0.000 0.662 260 G HN 0.035 nan 8.290 nan 0.000 0.527 261 R N 0.740 121.238 120.500 -0.004 0.000 2.539 261 R HA 0.394 4.734 4.340 0.001 0.000 0.275 261 R C 0.546 176.809 176.300 -0.061 0.000 1.077 261 R CA -0.538 55.559 56.100 -0.006 0.000 1.097 261 R CB 0.621 30.930 30.300 0.015 0.000 1.018 261 R HN 0.624 nan 8.270 nan 0.000 0.483 262 E N 1.221 121.365 120.200 -0.094 0.000 2.360 262 E HA 0.137 4.488 4.350 0.001 0.000 0.269 262 E C -0.860 175.491 176.600 -0.416 0.000 1.022 262 E CA -0.327 55.901 56.400 -0.286 0.000 0.887 262 E CB 0.843 30.324 29.700 -0.365 0.000 0.990 262 E HN 0.170 nan 8.360 nan 0.000 0.426 263 V N 5.508 125.136 119.914 -0.477 0.000 2.459 263 V HA 0.368 4.488 4.120 0.001 0.000 0.295 263 V C -0.691 175.071 176.094 -0.554 0.000 1.029 263 V CA -0.570 61.517 62.300 -0.355 0.000 0.874 263 V CB 0.740 32.467 31.823 -0.160 0.000 0.985 263 V HN 0.525 nan 8.190 nan 0.000 0.438 264 F N 2.537 122.481 119.950 -0.011 0.000 2.480 264 F HA 0.853 5.380 4.527 0.000 0.000 0.329 264 F C 0.395 176.188 175.800 -0.013 0.000 1.091 264 F CA -0.595 57.399 58.000 -0.011 0.000 0.972 264 F CB 2.010 41.002 39.000 -0.013 0.000 1.150 264 F HN 0.573 nan 8.300 nan 0.000 0.467 265 A N 1.720 124.625 122.820 0.142 0.000 2.449 265 A HA 0.757 5.077 4.320 0.001 0.000 0.302 265 A C -1.508 176.082 177.584 0.010 0.000 1.048 265 A CA -0.756 51.312 52.037 0.053 0.000 0.708 265 A CB 1.280 20.287 19.000 0.012 0.000 1.274 265 A HN 0.503 nan 8.150 nan 0.000 0.410 266 V N 4.507 124.380 119.914 -0.068 0.000 2.461 266 V HA 0.379 4.499 4.120 0.001 0.000 0.275 266 V C -1.745 174.252 176.094 -0.162 0.000 1.047 266 V CA -1.036 61.148 62.300 -0.193 0.000 0.955 266 V CB 1.138 32.695 31.823 -0.443 0.000 0.988 266 V HN 0.857 nan 8.190 nan 0.000 0.471 267 P HA 0.489 nan 4.420 nan 0.000 0.276 267 P C -0.177 177.051 177.300 -0.121 0.000 1.252 267 P CA -0.016 63.024 63.100 -0.099 0.000 0.802 267 P CB 1.630 33.290 31.700 -0.067 0.000 1.035 268 G N -0.773 107.971 108.800 -0.092 0.000 2.687 268 G HA2 0.408 4.369 3.960 0.001 0.000 0.291 268 G HA3 0.408 4.369 3.960 0.001 0.000 0.291 268 G C -1.059 173.802 174.900 -0.065 0.000 1.420 268 G CA -0.488 44.559 45.100 -0.087 0.000 0.796 268 G HN 0.526 nan 8.290 nan 0.000 0.485 269 S N -0.251 115.414 115.700 -0.057 0.000 2.562 269 S HA 0.285 4.755 4.470 0.001 0.000 0.281 269 S C -0.964 173.607 174.600 -0.049 0.000 1.333 269 S CA -0.566 57.607 58.200 -0.045 0.000 1.052 269 S CB 1.122 64.299 63.200 -0.039 0.000 0.884 269 S HN 0.213 nan 8.310 nan 0.000 0.506 270 P HA -0.069 nan 4.420 nan 0.000 0.218 270 P C 1.061 178.335 177.300 -0.043 0.000 1.146 270 P CA 1.105 64.182 63.100 -0.038 0.000 0.813 270 P CB 0.048 31.734 31.700 -0.022 0.000 0.778 271 L N -1.666 119.534 121.223 -0.038 0.000 2.418 271 L HA 0.026 4.366 4.340 0.001 0.000 0.218 271 L C 0.891 177.731 176.870 -0.050 0.000 1.125 271 L CA 0.367 55.184 54.840 -0.038 0.000 0.835 271 L CB -0.649 41.394 42.059 -0.027 0.000 0.953 271 L HN -0.013 nan 8.230 nan 0.000 0.454 272 D N 1.456 121.820 120.400 -0.060 0.000 2.358 272 D HA 0.041 4.682 4.640 0.001 0.000 0.258 272 D C -1.372 174.870 176.300 -0.097 0.000 1.223 272 D CA -1.945 52.014 54.000 -0.069 0.000 0.886 272 D CB 1.381 42.140 40.800 -0.068 0.000 1.120 272 D HN -0.037 nan 8.370 nan 0.000 0.482 273 P HA -0.074 nan 4.420 nan 0.000 0.223 273 P C 0.847 178.057 177.300 -0.149 0.000 1.151 273 P CA 0.615 63.639 63.100 -0.126 0.000 0.787 273 P CB 0.360 32.009 31.700 -0.085 0.000 0.788 274 R N -0.435 119.999 120.500 -0.109 0.000 2.313 274 R HA 0.250 4.590 4.340 0.001 0.000 0.199 274 R C 1.607 177.838 176.300 -0.115 0.000 0.958 274 R CA 0.548 56.587 56.100 -0.100 0.000 1.047 274 R CB -0.119 30.140 30.300 -0.069 0.000 0.955 274 R HN 0.130 nan 8.270 nan 0.000 0.481 275 A N 0.131 122.871 122.820 -0.134 0.000 2.390 275 A HA 0.330 4.651 4.320 0.001 0.000 0.232 275 A C 1.936 179.423 177.584 -0.161 0.000 1.233 275 A CA 0.391 52.351 52.037 -0.128 0.000 0.907 275 A CB 0.251 19.187 19.000 -0.107 0.000 0.967 275 A HN 0.243 nan 8.150 nan 0.000 0.512 276 A N 0.197 122.856 122.820 -0.268 0.000 1.877 276 A HA 0.107 4.427 4.320 0.001 0.000 0.216 276 A C 2.274 179.683 177.584 -0.292 0.000 1.186 276 A CA 1.998 53.770 52.037 -0.442 0.000 0.620 276 A CB -1.195 17.194 19.000 -1.018 0.000 0.822 276 A HN 0.685 nan 8.150 nan 0.000 0.443 277 G N -0.745 107.926 108.800 -0.214 0.000 2.394 277 G HA2 -0.134 3.827 3.960 0.001 0.000 0.215 277 G HA3 -0.134 3.827 3.960 0.001 0.000 0.215 277 G C 1.737 176.642 174.900 0.010 0.000 1.165 277 G CA 1.992 47.096 45.100 0.007 0.000 0.784 277 G HN 0.627 nan 8.290 nan 0.000 0.535 278 T N 0.108 114.641 114.554 -0.034 0.000 2.777 278 T HA -0.130 4.220 4.350 0.001 0.000 0.266 278 T C 2.176 176.862 174.700 -0.023 0.000 1.040 278 T CA 1.324 63.407 62.100 -0.028 0.000 1.141 278 T CB -0.337 68.499 68.868 -0.053 0.000 0.868 278 T HN 0.135 nan 8.240 nan 0.000 0.444 279 N N 1.734 120.412 118.700 -0.036 0.000 2.166 279 N HA -0.087 4.653 4.740 0.001 0.000 0.186 279 N C 1.697 177.212 175.510 0.008 0.000 1.019 279 N CA 1.548 54.585 53.050 -0.022 0.000 0.856 279 N CB -0.711 37.756 38.487 -0.033 0.000 0.993 279 N HN 0.558 nan 8.380 nan 0.000 0.426 280 D N 0.308 120.731 120.400 0.038 0.000 2.144 280 D HA -0.015 4.626 4.640 0.001 0.000 0.200 280 D C 2.071 178.394 176.300 0.039 0.000 0.978 280 D CA 0.511 54.553 54.000 0.069 0.000 0.833 280 D CB 0.002 40.895 40.800 0.156 0.000 0.961 280 D HN 0.135 nan 8.370 nan 0.000 0.470 281 L N 0.064 121.304 121.223 0.029 0.000 2.013 281 L HA -0.200 4.141 4.340 0.001 0.000 0.212 281 L C 2.457 179.324 176.870 -0.005 0.000 1.073 281 L CA 0.929 55.774 54.840 0.008 0.000 0.753 281 L CB -0.481 41.580 42.059 0.002 0.000 0.890 281 L HN 0.188 nan 8.230 nan 0.000 0.432 282 I N -0.346 120.222 120.570 -0.004 0.000 2.163 282 I HA -0.318 3.852 4.170 0.001 0.000 0.243 282 I C 2.569 178.683 176.117 -0.005 0.000 1.085 282 I CA 1.429 62.724 61.300 -0.008 0.000 1.347 282 I CB -0.390 37.607 38.000 -0.006 0.000 1.044 282 I HN 0.176 nan 8.210 nan 0.000 0.408 283 K N 0.324 120.725 120.400 0.003 0.000 2.113 283 K HA -0.218 4.102 4.320 0.001 0.000 0.208 283 K C 1.900 178.500 176.600 -0.001 0.000 1.047 283 K CA 1.197 57.486 56.287 0.004 0.000 0.928 283 K CB -0.155 32.353 32.500 0.014 0.000 0.716 283 K HN 0.352 nan 8.250 nan 0.000 0.446 284 Q N -0.987 118.812 119.800 -0.002 0.000 2.403 284 Q HA 0.051 4.391 4.340 0.001 0.000 0.203 284 Q C 1.073 177.062 176.000 -0.018 0.000 0.932 284 Q CA 0.859 56.658 55.803 -0.008 0.000 0.945 284 Q CB 1.328 30.063 28.738 -0.005 0.000 1.045 284 Q HN 0.598 nan 8.270 nan 0.000 0.511 285 G N -0.296 108.490 108.800 -0.023 0.000 2.227 285 G HA2 -0.138 3.822 3.960 0.001 0.000 0.168 285 G HA3 -0.138 3.822 3.960 0.001 0.000 0.168 285 G C 0.310 175.175 174.900 -0.058 0.000 1.006 285 G CA -0.160 44.919 45.100 -0.035 0.000 0.684 285 G HN 0.511 nan 8.290 nan 0.000 0.489 286 A N 0.373 123.157 122.820 -0.060 0.000 2.366 286 A HA 0.659 4.980 4.320 0.001 0.000 0.249 286 A C 0.734 178.271 177.584 -0.079 0.000 1.084 286 A CA 1.061 53.039 52.037 -0.099 0.000 0.794 286 A CB 0.257 19.211 19.000 -0.077 0.000 1.034 286 A HN 0.709 nan 8.150 nan 0.000 0.491 287 T N 2.118 116.598 114.554 -0.124 0.000 2.761 287 T HA 0.336 4.686 4.350 0.001 0.000 0.296 287 T C 0.224 174.976 174.700 0.087 0.000 0.934 287 T CA 0.015 62.105 62.100 -0.017 0.000 1.091 287 T CB 0.167 69.020 68.868 -0.025 0.000 0.896 287 T HN 0.511 nan 8.240 nan 0.000 0.515 288 L N 6.270 127.536 121.223 0.072 0.000 2.410 288 L HA 0.505 4.846 4.340 0.001 0.000 0.273 288 L C -0.296 176.638 176.870 0.106 0.000 1.144 288 L CA -0.333 54.547 54.840 0.067 0.000 0.863 288 L CB 0.047 42.125 42.059 0.032 0.000 1.140 288 L HN 0.648 nan 8.230 nan 0.000 0.463 289 I N 1.265 121.896 120.570 0.102 0.000 2.569 289 I HA 0.501 4.671 4.170 0.001 0.000 0.296 289 I C 0.448 176.619 176.117 0.090 0.000 1.028 289 I CA -0.403 60.962 61.300 0.109 0.000 1.082 289 I CB 2.167 40.242 38.000 0.123 0.000 1.264 289 I HN 0.605 nan 8.210 nan 0.000 0.429 290 T N -0.242 114.386 114.554 0.123 0.000 3.043 290 T HA 0.388 4.738 4.350 0.001 0.000 0.272 290 T C 0.410 175.293 174.700 0.306 0.000 0.990 290 T CA 0.377 62.587 62.100 0.183 0.000 0.897 290 T CB -0.356 68.575 68.868 0.104 0.000 1.111 290 T HN 0.986 nan 8.240 nan 0.000 0.529 291 S N -0.738 115.077 115.700 0.191 0.000 2.615 291 S HA 0.709 5.180 4.470 0.001 0.000 0.268 291 S C 1.080 175.656 174.600 -0.039 0.000 1.146 291 S CA -0.345 57.885 58.200 0.051 0.000 0.818 291 S CB 0.844 64.048 63.200 0.007 0.000 1.111 291 S HN 0.347 nan 8.310 nan 0.000 0.465 292 A N 1.685 124.435 122.820 -0.117 0.000 1.978 292 A HA -0.013 4.307 4.320 0.001 0.000 0.220 292 A C 2.314 179.820 177.584 -0.130 0.000 1.170 292 A CA 2.458 54.405 52.037 -0.151 0.000 0.636 292 A CB -1.632 17.283 19.000 -0.142 0.000 0.810 292 A HN 1.738 nan 8.150 nan 0.000 0.448 293 S N 0.292 115.949 115.700 -0.073 0.000 2.399 293 S HA -0.194 4.276 4.470 0.001 0.000 0.231 293 S C 1.356 175.926 174.600 -0.051 0.000 1.022 293 S CA 1.347 59.520 58.200 -0.045 0.000 0.983 293 S CB -0.504 62.686 63.200 -0.018 0.000 0.803 293 S HN 0.579 nan 8.310 nan 0.000 0.480 294 D N 1.777 122.143 120.400 -0.057 0.000 2.144 294 D HA 0.018 4.658 4.640 0.001 0.000 0.199 294 D C 1.943 178.165 176.300 -0.130 0.000 0.984 294 D CA 1.151 55.129 54.000 -0.036 0.000 0.834 294 D CB -0.250 40.555 40.800 0.008 0.000 0.955 294 D HN 0.473 nan 8.370 nan 0.000 0.465 295 I N 0.600 120.961 120.570 -0.348 0.000 2.233 295 I HA -0.191 3.980 4.170 0.001 0.000 0.243 295 I C 2.487 178.412 176.117 -0.321 0.000 1.093 295 I CA 0.473 61.363 61.300 -0.683 0.000 1.380 295 I CB -0.154 37.284 38.000 -0.936 0.000 1.067 295 I HN -0.148 nan 8.210 nan 0.000 0.413 296 V N 0.952 120.754 119.914 -0.186 0.000 2.332 296 V HA -0.288 3.832 4.120 0.001 0.000 0.248 296 V C 2.313 178.434 176.094 0.043 0.000 1.055 296 V CA 1.974 64.271 62.300 -0.005 0.000 1.038 296 V CB -0.764 31.099 31.823 0.067 0.000 0.651 296 V HN 0.438 nan 8.190 nan 0.000 0.450 297 E N 0.287 120.498 120.200 0.019 0.000 2.110 297 E HA -0.162 4.189 4.350 0.001 0.000 0.193 297 E C 2.301 178.946 176.600 0.074 0.000 0.988 297 E CA 1.283 57.711 56.400 0.046 0.000 0.804 297 E CB -0.356 29.366 29.700 0.037 0.000 0.745 297 E HN 0.619 nan 8.360 nan 0.000 0.458 298 A N 0.924 123.800 122.820 0.095 0.000 1.898 298 A HA -0.119 4.201 4.320 0.001 0.000 0.216 298 A C 2.414 180.098 177.584 0.166 0.000 1.181 298 A CA 1.540 53.680 52.037 0.172 0.000 0.620 298 A CB -0.483 18.738 19.000 0.368 0.000 0.819 298 A HN 0.247 nan 8.150 nan 0.000 0.442 299 V N -3.554 116.452 119.914 0.153 0.000 3.608 299 V HA 0.397 4.518 4.120 0.001 0.000 0.269 299 V C 2.189 178.379 176.094 0.160 0.000 1.245 299 V CA 0.847 63.250 62.300 0.171 0.000 1.138 299 V CB -0.861 31.072 31.823 0.184 0.000 0.841 299 V HN 0.477 nan 8.190 nan 0.000 0.451 300 A N 0.911 123.813 122.820 0.136 0.000 1.903 300 A HA -0.286 4.035 4.320 0.001 0.000 0.219 300 A C 2.480 180.113 177.584 0.082 0.000 1.191 300 A CA 2.673 54.773 52.037 0.106 0.000 0.638 300 A CB -1.390 17.657 19.000 0.079 0.000 0.823 300 A HN 0.626 nan 8.150 nan 0.000 0.451 301 S N -0.910 114.836 115.700 0.076 0.000 2.426 301 S HA -0.274 4.197 4.470 0.001 0.000 0.253 301 S C 1.644 176.280 174.600 0.061 0.000 1.104 301 S CA 2.246 60.484 58.200 0.063 0.000 1.158 301 S CB -0.477 62.763 63.200 0.066 0.000 1.043 301 S HN 0.530 nan 8.310 nan 0.000 0.443 302 I N -0.432 120.185 120.570 0.078 0.000 3.904 302 I HA 0.278 4.448 4.170 0.001 0.000 0.235 302 I C 1.336 177.498 176.117 0.075 0.000 1.062 302 I CA 0.346 61.689 61.300 0.072 0.000 1.574 302 I CB -0.865 37.181 38.000 0.078 0.000 1.503 302 I HN 0.328 nan 8.210 nan 0.000 0.463 321 G N 0.912 109.714 108.800 0.002 0.000 3.337 321 G HA2 0.318 4.278 3.960 0.001 0.000 0.246 321 G HA3 0.318 4.278 3.960 0.001 0.000 0.246 321 G C 0.230 175.133 174.900 0.005 0.000 1.131 321 G CA 0.050 45.152 45.100 0.004 0.000 0.773 321 G HN 0.500 nan 8.290 nan 0.000 0.544 322 E N 1.743 121.945 120.200 0.004 0.000 2.257 322 E HA 0.243 4.593 4.350 0.001 0.000 0.278 322 E C -2.269 174.335 176.600 0.007 0.000 1.049 322 E CA -1.509 54.894 56.400 0.005 0.000 0.876 322 E CB 1.074 30.775 29.700 0.003 0.000 1.035 322 E HN 0.109 nan 8.360 nan 0.000 0.419 323 P HA 0.060 nan 4.420 nan 0.000 0.271 323 P C -0.929 176.378 177.300 0.012 0.000 1.216 323 P CA -0.117 62.990 63.100 0.011 0.000 0.771 323 P CB 0.698 32.405 31.700 0.012 0.000 0.864 324 D N 0.441 120.850 120.400 0.015 0.000 2.387 324 D HA 0.162 4.802 4.640 0.001 0.000 0.251 324 D C 0.157 176.469 176.300 0.020 0.000 1.141 324 D CA -0.050 53.959 54.000 0.016 0.000 0.987 324 D CB 0.148 40.959 40.800 0.018 0.000 1.116 324 D HN 0.177 nan 8.370 nan 0.000 0.491 325 T N 0.583 115.150 114.554 0.021 0.000 2.778 325 T HA 0.362 4.713 4.350 0.001 0.000 0.282 325 T C 1.261 175.979 174.700 0.030 0.000 0.983 325 T CA 1.186 63.301 62.100 0.025 0.000 1.193 325 T CB -0.022 68.862 68.868 0.028 0.000 0.938 325 T HN 0.613 nan 8.240 nan 0.000 0.523 326 G N 3.984 112.801 108.800 0.028 0.000 2.254 326 G HA2 -0.254 3.706 3.960 0.001 0.000 0.225 326 G HA3 -0.254 3.706 3.960 0.001 0.000 0.225 326 G C 0.857 175.774 174.900 0.028 0.000 1.003 326 G CA 0.295 45.413 45.100 0.030 0.000 0.622 326 G HN 0.641 nan 8.290 nan 0.000 0.507 327 D N 0.763 121.179 120.400 0.027 0.000 2.092 327 D HA -0.035 4.605 4.640 0.001 0.000 0.193 327 D C 2.568 178.882 176.300 0.023 0.000 0.994 327 D CA 1.415 55.430 54.000 0.026 0.000 0.828 327 D CB -0.279 40.535 40.800 0.023 0.000 0.963 327 D HN 0.573 nan 8.370 nan 0.000 0.450 328 R N 0.059 120.571 120.500 0.020 0.000 2.083 328 R HA -0.096 4.244 4.340 0.001 0.000 0.237 328 R C 2.366 178.677 176.300 0.018 0.000 1.137 328 R CA 1.687 57.798 56.100 0.017 0.000 0.951 328 R CB -0.675 29.634 30.300 0.015 0.000 0.851 328 R HN 0.187 nan 8.270 nan 0.000 0.434 329 T N 0.674 115.239 114.554 0.020 0.000 2.746 329 T HA -0.112 4.238 4.350 0.001 0.000 0.267 329 T C 1.804 176.517 174.700 0.021 0.000 1.039 329 T CA 1.203 63.315 62.100 0.020 0.000 1.142 329 T CB -0.140 68.740 68.868 0.021 0.000 0.866 329 T HN 0.298 nan 8.240 nan 0.000 0.444 330 R N 0.259 120.773 120.500 0.024 0.000 2.092 330 R HA 0.027 4.367 4.340 0.001 0.000 0.231 330 R C 2.339 178.654 176.300 0.025 0.000 1.119 330 R CA 0.884 57.000 56.100 0.026 0.000 0.970 330 R CB -0.335 29.983 30.300 0.031 0.000 0.864 330 R HN 0.311 nan 8.270 nan 0.000 0.440 331 I N 0.778 121.362 120.570 0.024 0.000 2.202 331 I HA -0.223 3.947 4.170 0.001 0.000 0.242 331 I C 2.353 178.483 176.117 0.021 0.000 1.091 331 I CA 0.970 62.284 61.300 0.023 0.000 1.368 331 I CB -0.925 37.087 38.000 0.021 0.000 1.058 331 I HN 0.147 nan 8.210 nan 0.000 0.410 332 L N 1.456 122.690 121.223 0.019 0.000 2.043 332 L HA -0.194 4.146 4.340 0.001 0.000 0.212 332 L C 2.554 179.435 176.870 0.018 0.000 1.075 332 L CA 2.192 57.043 54.840 0.018 0.000 0.752 332 L CB -0.749 41.320 42.059 0.016 0.000 0.891 332 L HN 0.228 nan 8.230 nan 0.000 0.432 333 A N -1.188 121.644 122.820 0.019 0.000 1.969 333 A HA -0.115 4.205 4.320 0.001 0.000 0.218 333 A C 2.155 179.750 177.584 0.019 0.000 1.169 333 A CA 1.617 53.665 52.037 0.018 0.000 0.635 333 A CB -0.709 18.302 19.000 0.019 0.000 0.810 333 A HN 0.485 nan 8.150 nan 0.000 0.445 334 L N -0.577 120.658 121.223 0.021 0.000 2.554 334 L HA 0.155 4.495 4.340 0.001 0.000 0.226 334 L C 0.338 177.222 176.870 0.022 0.000 1.137 334 L CA -0.185 54.668 54.840 0.022 0.000 0.863 334 L CB -0.262 41.812 42.059 0.025 0.000 0.985 334 L HN 0.274 nan 8.230 nan 0.000 0.451 335 L N -0.978 120.258 121.223 0.022 0.000 2.416 335 L HA 0.685 5.025 4.340 0.001 0.000 0.262 335 L C 0.503 177.386 176.870 0.022 0.000 1.093 335 L CA -0.364 54.491 54.840 0.025 0.000 0.801 335 L CB 1.237 43.312 42.059 0.026 0.000 1.191 335 L HN -0.024 nan 8.230 nan 0.000 0.459 336 G N -1.347 107.468 108.800 0.025 0.000 2.489 336 G HA2 0.394 4.354 3.960 0.001 0.000 0.305 336 G HA3 0.394 4.354 3.960 0.001 0.000 0.305 336 G C -2.577 172.340 174.900 0.028 0.000 1.311 336 G CA 0.221 45.333 45.100 0.021 0.000 0.813 336 G HN 0.386 nan 8.290 nan 0.000 0.480 337 P HA 0.521 nan 4.420 nan 0.000 0.230 337 P C 0.750 178.061 177.300 0.018 0.000 1.158 337 P CA 2.480 65.596 63.100 0.026 0.000 0.769 337 P CB -0.298 31.412 31.700 0.016 0.000 0.807 338 S N 0.599 116.302 115.700 0.004 0.000 2.442 338 S HA 0.641 5.111 4.470 0.001 0.000 0.297 338 S C -2.531 172.059 174.600 -0.017 0.000 1.131 338 S CA -1.939 56.248 58.200 -0.022 0.000 1.092 338 S CB 0.275 63.461 63.200 -0.024 0.000 0.998 338 S HN -0.005 nan 8.310 nan 0.000 0.478 339 P HA 0.298 nan 4.420 nan 0.000 0.265 339 P C -0.463 176.835 177.300 -0.003 0.000 1.193 339 P CA -0.153 62.932 63.100 -0.026 0.000 0.765 339 P CB 0.812 32.411 31.700 -0.168 0.000 0.823 340 V N 0.128 120.061 119.914 0.032 0.000 3.040 340 V HA 0.886 5.006 4.120 0.001 0.000 0.312 340 V C 0.230 176.347 176.094 0.038 0.000 1.115 340 V CA -1.061 61.254 62.300 0.025 0.000 0.998 340 V CB 1.682 33.520 31.823 0.026 0.000 1.042 340 V HN 0.607 nan 8.190 nan 0.000 0.433 341 G N 0.687 109.507 108.800 0.033 0.000 2.476 341 G HA2 0.489 4.450 3.960 0.001 0.000 0.269 341 G HA3 0.489 4.450 3.960 0.001 0.000 0.269 341 G C 0.437 175.362 174.900 0.041 0.000 1.195 341 G CA -0.552 44.572 45.100 0.039 0.000 0.843 341 G HN 0.841 nan 8.290 nan 0.000 0.545 342 I N 0.829 121.422 120.570 0.039 0.000 2.264 342 I HA -0.146 4.024 4.170 0.001 0.000 0.248 342 I C 2.141 178.283 176.117 0.041 0.000 1.111 342 I CA 1.042 62.363 61.300 0.035 0.000 1.382 342 I CB -0.158 37.858 38.000 0.027 0.000 1.060 342 I HN 0.348 nan 8.210 nan 0.000 0.418 343 D N 0.971 121.401 120.400 0.050 0.000 2.116 343 D HA -0.206 4.435 4.640 0.001 0.000 0.193 343 D C 1.848 178.201 176.300 0.087 0.000 0.998 343 D CA 1.515 55.558 54.000 0.071 0.000 0.836 343 D CB -0.390 40.463 40.800 0.089 0.000 0.951 343 D HN 0.389 nan 8.370 nan 0.000 0.449 344 D N 0.007 120.451 120.400 0.073 0.000 2.117 344 D HA -0.092 4.549 4.640 0.001 0.000 0.197 344 D C 2.418 178.754 176.300 0.060 0.000 0.987 344 D CA 0.432 54.474 54.000 0.070 0.000 0.829 344 D CB -0.183 40.646 40.800 0.048 0.000 0.961 344 D HN 0.254 nan 8.370 nan 0.000 0.460 345 L N 0.591 121.843 121.223 0.048 0.000 2.046 345 L HA -0.140 4.200 4.340 0.001 0.000 0.208 345 L C 2.602 179.495 176.870 0.037 0.000 1.077 345 L CA 0.686 55.550 54.840 0.039 0.000 0.747 345 L CB -0.320 41.759 42.059 0.033 0.000 0.896 345 L HN -0.013 nan 8.230 nan 0.000 0.432 346 I N -0.455 120.138 120.570 0.038 0.000 2.142 346 I HA -0.315 3.855 4.170 0.001 0.000 0.240 346 I C 2.864 178.995 176.117 0.024 0.000 1.078 346 I CA 1.314 62.629 61.300 0.025 0.000 1.343 346 I CB -0.369 37.642 38.000 0.018 0.000 1.046 346 I HN 0.217 nan 8.210 nan 0.000 0.405 347 R N 1.291 121.832 120.500 0.069 0.000 2.091 347 R HA -0.180 4.160 4.340 0.001 0.000 0.238 347 R C 2.208 178.543 176.300 0.058 0.000 1.136 347 R CA 1.642 57.807 56.100 0.108 0.000 0.959 347 R CB -0.236 30.203 30.300 0.233 0.000 0.856 347 R HN 0.342 nan 8.270 nan 0.000 0.437 348 L N 0.159 121.415 121.223 0.056 0.000 2.341 348 L HA -0.004 4.336 4.340 0.001 0.000 0.214 348 L C 2.206 179.099 176.870 0.039 0.000 1.115 348 L CA 1.060 55.927 54.840 0.046 0.000 0.820 348 L CB 0.089 42.175 42.059 0.045 0.000 0.944 348 L HN 0.352 nan 8.230 nan 0.000 0.452 349 S N -2.014 113.705 115.700 0.032 0.000 2.524 349 S HA 0.215 4.686 4.470 0.001 0.000 0.222 349 S C 1.612 176.233 174.600 0.035 0.000 1.040 349 S CA 0.453 58.674 58.200 0.035 0.000 0.915 349 S CB 0.929 64.148 63.200 0.032 0.000 0.831 349 S HN 0.385 nan 8.310 nan 0.000 0.492 350 G N 1.533 110.338 108.800 0.008 0.000 2.184 350 G HA2 -0.252 3.709 3.960 0.001 0.000 0.264 350 G HA3 -0.252 3.709 3.960 0.001 0.000 0.264 350 G C 0.082 174.995 174.900 0.022 0.000 0.975 350 G CA 0.357 45.457 45.100 -0.000 0.000 0.642 350 G HN 0.607 nan 8.290 nan 0.000 0.536 351 I N 2.417 123.002 120.570 0.024 0.000 2.588 351 I HA 0.289 4.459 4.170 0.001 0.000 0.283 351 I C 1.576 177.701 176.117 0.015 0.000 1.119 351 I CA 0.310 61.625 61.300 0.025 0.000 1.419 351 I CB 1.082 39.097 38.000 0.025 0.000 1.394 351 I HN 0.423 nan 8.210 nan 0.000 0.562 352 S N 6.650 122.360 115.700 0.016 0.000 2.558 352 S HA 0.068 4.538 4.470 0.001 0.000 0.287 352 S C -1.701 172.902 174.600 0.005 0.000 1.321 352 S CA -0.902 57.303 58.200 0.008 0.000 1.048 352 S CB 0.707 63.913 63.200 0.011 0.000 0.844 352 S HN 0.416 nan 8.310 nan 0.000 0.512 353 P HA -0.161 nan 4.420 nan 0.000 0.216 353 P C 1.696 178.998 177.300 0.004 0.000 1.157 353 P CA 2.265 65.365 63.100 0.001 0.000 0.880 353 P CB -0.301 31.396 31.700 -0.005 0.000 0.791 354 A N -0.909 121.912 122.820 0.003 0.000 1.908 354 A HA -0.173 4.147 4.320 0.001 0.000 0.218 354 A C 2.352 179.939 177.584 0.006 0.000 1.181 354 A CA 1.980 54.019 52.037 0.003 0.000 0.627 354 A CB -1.661 17.340 19.000 0.002 0.000 0.818 354 A HN 0.063 nan 8.150 nan 0.000 0.445 355 V N -0.454 119.464 119.914 0.008 0.000 2.379 355 V HA -0.188 3.932 4.120 0.001 0.000 0.245 355 V C 2.569 178.669 176.094 0.011 0.000 1.044 355 V CA 1.778 64.083 62.300 0.010 0.000 1.036 355 V CB -0.640 31.191 31.823 0.012 0.000 0.664 355 V HN 0.375 nan 8.190 nan 0.000 0.453 356 V N 0.081 120.002 119.914 0.012 0.000 2.343 356 V HA -0.275 3.846 4.120 0.001 0.000 0.247 356 V C 2.584 178.685 176.094 0.012 0.000 1.051 356 V CA 2.070 64.378 62.300 0.014 0.000 1.036 356 V CB -0.855 30.977 31.823 0.015 0.000 0.654 356 V HN 0.466 nan 8.190 nan 0.000 0.451 357 R N -0.190 120.316 120.500 0.010 0.000 2.091 357 R HA -0.150 4.190 4.340 0.001 0.000 0.238 357 R C 2.434 178.738 176.300 0.006 0.000 1.136 357 R CA 1.963 58.067 56.100 0.008 0.000 0.959 357 R CB -0.776 29.528 30.300 0.006 0.000 0.856 357 R HN 0.522 nan 8.270 nan 0.000 0.437 358 T N 1.388 115.946 114.554 0.006 0.000 2.708 358 T HA -0.105 4.245 4.350 0.001 0.000 0.266 358 T C 1.925 176.629 174.700 0.006 0.000 1.037 358 T CA 1.232 63.335 62.100 0.005 0.000 1.146 358 T CB -0.153 68.719 68.868 0.006 0.000 0.865 358 T HN 0.149 nan 8.240 nan 0.000 0.435 359 I N 0.700 121.275 120.570 0.008 0.000 2.179 359 I HA -0.134 4.036 4.170 0.001 0.000 0.242 359 I C 2.234 178.356 176.117 0.008 0.000 1.088 359 I CA 1.214 62.520 61.300 0.009 0.000 1.357 359 I CB -0.384 37.624 38.000 0.012 0.000 1.051 359 I HN 0.193 nan 8.210 nan 0.000 0.409 360 L N -0.033 121.195 121.223 0.008 0.000 2.093 360 L HA -0.204 4.136 4.340 0.001 0.000 0.208 360 L C 2.503 179.374 176.870 0.002 0.000 1.085 360 L CA 1.165 56.009 54.840 0.007 0.000 0.755 360 L CB -0.525 41.539 42.059 0.009 0.000 0.904 360 L HN 0.269 nan 8.230 nan 0.000 0.435 361 L N -0.407 120.817 121.223 0.002 0.000 2.046 361 L HA -0.208 4.132 4.340 0.001 0.000 0.208 361 L C 2.560 179.429 176.870 -0.001 0.000 1.077 361 L CA 1.308 56.148 54.840 -0.001 0.000 0.747 361 L CB -0.438 41.621 42.059 -0.000 0.000 0.896 361 L HN 0.277 nan 8.230 nan 0.000 0.432 362 E N 0.076 120.277 120.200 0.001 0.000 2.051 362 E HA -0.227 4.123 4.350 0.001 0.000 0.192 362 E C 2.338 178.939 176.600 0.001 0.000 0.991 362 E CA 1.152 57.553 56.400 0.002 0.000 0.799 362 E CB -0.152 29.550 29.700 0.004 0.000 0.748 362 E HN 0.436 nan 8.360 nan 0.000 0.449 363 L N 0.776 122.000 121.223 0.002 0.000 2.046 363 L HA -0.203 4.137 4.340 0.001 0.000 0.208 363 L C 2.682 179.550 176.870 -0.004 0.000 1.077 363 L CA 1.258 56.099 54.840 0.001 0.000 0.747 363 L CB -0.383 41.678 42.059 0.003 0.000 0.896 363 L HN 0.197 nan 8.230 nan 0.000 0.432 364 E N 0.908 121.104 120.200 -0.007 0.000 2.051 364 E HA -0.223 4.127 4.350 0.001 0.000 0.192 364 E C 1.849 178.441 176.600 -0.012 0.000 0.991 364 E CA 1.413 57.805 56.400 -0.014 0.000 0.799 364 E CB 0.011 29.701 29.700 -0.017 0.000 0.748 364 E HN 0.525 nan 8.360 nan 0.000 0.449 365 L N -2.249 118.969 121.223 -0.008 0.000 2.611 365 L HA 0.444 4.784 4.340 0.001 0.000 0.229 365 L C 1.552 178.419 176.870 -0.005 0.000 1.137 365 L CA 0.597 55.433 54.840 -0.007 0.000 0.901 365 L CB 0.582 42.637 42.059 -0.006 0.000 1.098 365 L HN -0.040 nan 8.230 nan 0.000 0.456 366 A N 0.372 123.189 122.820 -0.004 0.000 2.251 366 A HA 0.530 4.851 4.320 0.001 0.000 0.209 366 A C 1.861 179.443 177.584 -0.004 0.000 1.187 366 A CA 0.446 52.481 52.037 -0.003 0.000 0.823 366 A CB -0.618 18.382 19.000 -0.000 0.000 0.846 366 A HN 0.793 nan 8.150 nan 0.000 0.486 367 G N -0.526 108.270 108.800 -0.007 0.000 2.141 367 G HA2 -0.272 3.689 3.960 0.001 0.000 0.242 367 G HA3 -0.272 3.689 3.960 0.001 0.000 0.242 367 G C 0.802 175.696 174.900 -0.008 0.000 0.982 367 G CA 0.495 45.590 45.100 -0.009 0.000 0.662 367 G HN 0.555 nan 8.290 nan 0.000 0.527 368 R N -1.286 119.210 120.500 -0.007 0.000 2.362 368 R HA 0.469 4.809 4.340 0.001 0.000 0.227 368 R C 0.419 176.716 176.300 -0.005 0.000 0.905 368 R CA 0.012 56.110 56.100 -0.003 0.000 1.067 368 R CB 0.550 30.850 30.300 0.001 0.000 1.078 368 R HN 0.344 nan 8.270 nan 0.000 0.516 369 L N 0.766 121.981 121.223 -0.014 0.000 2.365 369 L HA 0.331 4.671 4.340 0.001 0.000 0.273 369 L C -0.883 175.956 176.870 -0.051 0.000 1.000 369 L CA -0.587 54.240 54.840 -0.021 0.000 0.819 369 L CB 1.946 43.995 42.059 -0.017 0.000 1.284 369 L HN -0.105 nan 8.230 nan 0.000 0.418 370 E N 3.880 124.033 120.200 -0.078 0.000 2.151 370 E HA 0.402 4.752 4.350 0.001 0.000 0.275 370 E C -0.970 175.448 176.600 -0.302 0.000 0.936 370 E CA -0.796 55.489 56.400 -0.192 0.000 0.777 370 E CB 1.127 30.703 29.700 -0.206 0.000 1.108 370 E HN 0.484 nan 8.360 nan 0.000 0.401 371 R N 3.311 123.627 120.500 -0.307 0.000 2.295 371 R HA 0.278 4.618 4.340 0.001 0.000 0.324 371 R C -0.423 175.686 176.300 -0.318 0.000 0.968 371 R CA -0.383 55.581 56.100 -0.226 0.000 0.837 371 R CB 0.591 30.830 30.300 -0.102 0.000 1.133 371 R HN 0.568 nan 8.270 nan 0.000 0.450 372 H N 1.047 120.119 119.070 0.002 0.000 2.748 372 H HA 0.302 4.858 4.556 0.001 0.000 0.315 372 H C 0.292 175.621 175.328 0.002 0.000 1.429 372 H CA -0.688 55.361 56.048 0.001 0.000 1.444 372 H CB 0.944 30.706 29.762 0.000 0.000 1.827 372 H HN 0.773 nan 8.280 nan 0.000 0.754 373 G N -1.134 107.756 108.800 0.150 0.000 2.380 373 G HA2 0.309 4.269 3.960 0.001 0.000 0.242 373 G HA3 0.309 4.269 3.960 0.001 0.000 0.242 373 G C 0.672 175.609 174.900 0.062 0.000 1.298 373 G CA 0.311 45.456 45.100 0.075 0.000 0.878 373 G HN 0.918 nan 8.290 nan 0.000 0.542 374 G N 0.068 108.892 108.800 0.041 0.000 2.298 374 G HA2 0.237 4.197 3.960 0.001 0.000 0.287 374 G HA3 0.237 4.197 3.960 0.001 0.000 0.287 374 G C 0.995 175.917 174.900 0.037 0.000 1.075 374 G CA 1.250 46.370 45.100 0.032 0.000 0.960 374 G HN 2.590 nan 8.290 nan 0.000 0.502 375 S N -2.681 113.042 115.700 0.039 0.000 3.490 375 S HA -0.149 4.322 4.470 0.001 0.000 0.301 375 S C 0.608 175.238 174.600 0.050 0.000 1.233 375 S CA 1.651 59.873 58.200 0.037 0.000 0.914 375 S CB -1.822 61.396 63.200 0.030 0.000 1.047 375 S HN 1.674 nan 8.310 nan 0.000 0.602 376 L N 1.204 122.473 121.223 0.076 0.000 2.309 376 L HA 0.847 5.188 4.340 0.001 0.000 0.282 376 L C 0.487 177.459 176.870 0.170 0.000 1.036 376 L CA -1.145 53.755 54.840 0.101 0.000 0.806 376 L CB 1.872 43.981 42.059 0.082 0.000 1.220 376 L HN 0.563 nan 8.230 nan 0.000 0.429 377 V N -0.543 119.462 119.914 0.152 0.000 2.876 377 V HA 0.790 4.911 4.120 0.001 0.000 0.312 377 V C -0.430 175.765 176.094 0.169 0.000 1.085 377 V CA -0.310 62.076 62.300 0.144 0.000 0.945 377 V CB 1.986 33.843 31.823 0.057 0.000 1.017 377 V HN 0.713 nan 8.190 nan 0.000 0.428 378 S N 1.279 117.075 115.700 0.161 0.000 2.599 378 S HA 0.968 5.438 4.470 0.001 0.000 0.287 378 S C -0.136 174.506 174.600 0.070 0.000 1.105 378 S CA 0.079 58.365 58.200 0.143 0.000 0.899 378 S CB 1.625 64.995 63.200 0.282 0.000 1.100 378 S HN 1.631 nan 8.310 nan 0.000 0.482 379 L N 0.000 121.256 121.223 0.055 0.000 2.949 379 L HA 0.000 4.340 4.340 0.001 0.000 0.249 379 L CA 0.000 54.860 54.840 0.033 0.000 0.813 379 L CB 0.000 42.074 42.059 0.025 0.000 0.961 379 L HN 0.000 nan 8.230 nan 0.000 0.502