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 1gij_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXXXAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EHVHQDLKTF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 E N 0.716 120.903 120.200 -0.021 0.000 2.510 2 E HA -0.034 4.321 4.350 0.008 0.000 0.202 2 E C 0.411 176.966 176.600 -0.075 0.000 1.072 2 E CA 1.317 57.696 56.400 -0.035 0.000 0.883 2 E CB -0.325 29.354 29.700 -0.036 0.000 0.818 2 E HN 0.544 nan 8.360 nan 0.000 0.548 3 N N -0.182 118.457 118.700 -0.102 0.000 2.336 3 N HA 0.104 4.849 4.740 0.008 0.000 0.189 3 N C -0.856 174.224 175.510 -0.718 0.000 1.113 3 N CA 0.324 53.164 53.050 -0.350 0.000 0.858 3 N CB 0.245 38.505 38.487 -0.377 0.000 0.970 3 N HN 0.125 nan 8.380 nan 0.000 0.471 4 F N 0.430 120.324 119.950 -0.095 0.000 2.561 4 F HA 0.366 4.897 4.527 0.007 0.000 0.321 4 F C 0.383 176.130 175.800 -0.089 0.000 1.065 4 F CA -1.040 56.907 58.000 -0.088 0.000 0.934 4 F CB 1.777 40.713 39.000 -0.108 0.000 1.215 4 F HN -0.246 nan 8.300 nan 0.000 0.471 5 Q N 3.445 123.285 119.800 0.066 0.000 2.320 5 Q HA 0.356 4.701 4.340 0.008 0.000 0.268 5 Q C -1.612 174.406 176.000 0.029 0.000 1.023 5 Q CA -0.846 54.964 55.803 0.013 0.000 0.744 5 Q CB 1.374 30.100 28.738 -0.019 0.000 1.246 5 Q HN 0.664 nan 8.270 nan 0.000 0.462 6 K N 2.993 123.384 120.400 -0.015 0.000 2.339 6 K HA 0.075 4.400 4.320 0.008 0.000 0.286 6 K C 0.944 177.548 176.600 0.007 0.000 1.050 6 K CA -0.068 56.204 56.287 -0.025 0.000 0.956 6 K CB 1.645 34.037 32.500 -0.179 0.000 0.990 6 K HN 0.597 nan 8.250 nan 0.000 0.475 7 V N 1.465 121.402 119.914 0.039 0.000 2.599 7 V HA 0.003 4.128 4.120 0.008 0.000 0.245 7 V C 0.252 176.382 176.094 0.061 0.000 1.046 7 V CA 1.138 63.458 62.300 0.033 0.000 1.065 7 V CB -0.418 31.413 31.823 0.013 0.000 0.703 7 V HN 0.970 nan 8.190 nan 0.000 0.464 8 E N -0.367 119.900 120.200 0.112 0.000 2.403 8 E HA 0.293 4.647 4.350 0.008 0.000 0.280 8 E C -1.321 175.414 176.600 0.226 0.000 1.101 8 E CA -0.962 55.524 56.400 0.143 0.000 0.856 8 E CB 1.037 30.784 29.700 0.079 0.000 1.303 8 E HN 0.160 nan 8.360 nan 0.000 0.441 9 K N 1.617 122.126 120.400 0.182 0.000 2.339 9 K HA 0.240 4.564 4.320 0.008 0.000 0.286 9 K C 0.334 176.924 176.600 -0.017 0.000 1.050 9 K CA -0.131 56.173 56.287 0.028 0.000 0.956 9 K CB 0.539 33.011 32.500 -0.046 0.000 0.990 9 K HN 0.562 nan 8.250 nan 0.000 0.475 10 I N 2.296 122.836 120.570 -0.051 0.000 2.585 10 I HA 0.093 4.268 4.170 0.008 0.000 0.254 10 I C 1.018 177.095 176.117 -0.067 0.000 1.129 10 I CA 0.676 61.965 61.300 -0.019 0.000 1.455 10 I CB 0.365 38.380 38.000 0.026 0.000 1.111 10 I HN 0.885 nan 8.210 nan 0.000 0.433 11 G N 0.435 109.159 108.800 -0.126 0.000 2.328 11 G HA2 0.090 4.054 3.960 0.008 0.000 0.299 11 G HA3 0.090 4.054 3.960 0.008 0.000 0.299 11 G C -1.380 173.430 174.900 -0.150 0.000 1.435 11 G CA -0.789 44.238 45.100 -0.122 0.000 0.865 11 G HN -0.051 nan 8.290 nan 0.000 0.601 12 E N -0.506 119.617 120.200 -0.128 0.000 2.301 12 E HA 0.540 4.895 4.350 0.008 0.000 0.275 12 E C 0.503 177.037 176.600 -0.112 0.000 1.030 12 E CA -0.025 56.301 56.400 -0.122 0.000 0.852 12 E CB 2.003 31.638 29.700 -0.108 0.000 1.060 12 E HN 0.717 nan 8.360 nan 0.000 0.401 13 G N 0.548 109.286 108.800 -0.102 0.000 3.016 13 G HA2 0.193 4.158 3.960 0.008 0.000 0.270 13 G HA3 0.193 4.158 3.960 0.008 0.000 0.270 13 G C 0.692 175.508 174.900 -0.141 0.000 1.352 13 G CA -0.284 44.756 45.100 -0.099 0.000 1.060 13 G HN 0.402 nan 8.290 nan 0.000 0.538 14 T N -0.415 114.032 114.554 -0.179 0.000 2.674 14 T HA -0.123 4.232 4.350 0.008 0.000 0.265 14 T C 1.022 175.353 174.700 -0.615 0.000 1.039 14 T CA 1.675 63.527 62.100 -0.412 0.000 1.150 14 T CB -0.315 68.261 68.868 -0.486 0.000 0.864 14 T HN 0.385 nan 8.240 nan 0.000 0.427 15 Y N 1.254 121.542 120.300 -0.020 0.000 2.751 15 Y HA 0.566 5.121 4.550 0.008 0.000 0.289 15 Y C 1.015 176.906 175.900 -0.014 0.000 1.110 15 Y CA -0.525 57.566 58.100 -0.015 0.000 1.251 15 Y CB 0.499 38.954 38.460 -0.009 0.000 1.178 15 Y HN 0.380 nan 8.280 nan 0.000 0.540 16 G N -1.077 107.742 108.800 0.031 0.000 2.352 16 G HA2 0.260 4.225 3.960 0.008 0.000 0.302 16 G HA3 0.260 4.225 3.960 0.008 0.000 0.302 16 G C -1.800 173.091 174.900 -0.015 0.000 1.370 16 G CA -1.111 44.005 45.100 0.027 0.000 0.918 16 G HN -0.094 nan 8.290 nan 0.000 0.610 17 V N -0.408 119.488 119.914 -0.029 0.000 2.686 17 V HA 0.637 4.761 4.120 0.008 0.000 0.295 17 V C 0.493 176.501 176.094 -0.143 0.000 1.057 17 V CA -0.600 61.616 62.300 -0.141 0.000 1.012 17 V CB 1.460 33.140 31.823 -0.239 0.000 1.006 17 V HN 0.779 nan 8.190 nan 0.000 0.477 18 V N 3.891 123.664 119.914 -0.233 0.000 2.495 18 V HA 0.539 4.664 4.120 0.008 0.000 0.298 18 V C -1.043 174.918 176.094 -0.222 0.000 1.031 18 V CA -0.706 61.531 62.300 -0.106 0.000 0.871 18 V CB 1.366 33.164 31.823 -0.042 0.000 0.988 18 V HN 0.741 nan 8.190 nan 0.000 0.432 19 Y N 1.759 122.105 120.300 0.076 0.000 2.524 19 Y HA 0.530 5.084 4.550 0.007 0.000 0.344 19 Y C 0.194 176.141 175.900 0.079 0.000 1.012 19 Y CA -0.947 57.193 58.100 0.066 0.000 1.068 19 Y CB 1.893 40.389 38.460 0.060 0.000 1.249 19 Y HN 0.473 nan 8.280 nan 0.000 0.468 20 K N 1.788 122.329 120.400 0.235 0.000 2.234 20 K HA 0.809 5.133 4.320 0.008 0.000 0.282 20 K C -1.130 175.539 176.600 0.115 0.000 1.039 20 K CA -0.214 56.146 56.287 0.122 0.000 0.928 20 K CB 0.580 33.085 32.500 0.009 0.000 1.039 20 K HN 0.837 nan 8.250 nan 0.000 0.470 21 A N 3.914 126.795 122.820 0.102 0.000 2.594 21 A HA 0.530 4.855 4.320 0.008 0.000 0.291 21 A C -1.479 176.182 177.584 0.128 0.000 1.105 21 A CA -0.901 51.210 52.037 0.124 0.000 0.694 21 A CB 1.513 20.623 19.000 0.184 0.000 1.291 21 A HN 0.822 nan 8.150 nan 0.000 0.410 22 R N 1.083 121.648 120.500 0.109 0.000 2.514 22 R HA 0.387 4.732 4.340 0.008 0.000 0.301 22 R C -1.171 175.143 176.300 0.023 0.000 0.962 22 R CA -0.608 55.528 56.100 0.060 0.000 0.882 22 R CB 1.008 31.310 30.300 0.003 0.000 1.143 22 R HN 0.753 nan 8.270 nan 0.000 0.452 23 N N 4.219 122.895 118.700 -0.039 0.000 2.462 23 N HA 0.047 4.792 4.740 0.008 0.000 0.242 23 N C 0.255 175.597 175.510 -0.280 0.000 1.010 23 N CA -0.248 52.590 53.050 -0.354 0.000 0.939 23 N CB 1.114 39.485 38.487 -0.194 0.000 1.127 23 N HN 0.578 nan 8.380 nan 0.000 0.509 24 K N 2.659 122.869 120.400 -0.318 0.000 2.127 24 K HA -0.198 4.126 4.320 0.008 0.000 0.208 24 K C 1.407 177.909 176.600 -0.164 0.000 1.047 24 K CA 0.904 57.071 56.287 -0.200 0.000 0.927 24 K CB -0.340 32.044 32.500 -0.195 0.000 0.716 24 K HN 0.415 nan 8.250 nan 0.000 0.450 25 L N 1.593 122.693 121.223 -0.204 0.000 2.201 25 L HA -0.100 4.244 4.340 0.008 0.000 0.212 25 L C 2.126 178.941 176.870 -0.092 0.000 1.105 25 L CA 2.225 56.983 54.840 -0.136 0.000 0.775 25 L CB -0.642 41.331 42.059 -0.143 0.000 0.913 25 L HN 0.474 nan 8.230 nan 0.000 0.440 26 T N -6.260 108.239 114.554 -0.091 0.000 2.955 26 T HA 0.349 4.703 4.350 0.008 0.000 0.251 26 T C 1.489 176.168 174.700 -0.035 0.000 1.002 26 T CA 0.446 62.519 62.100 -0.046 0.000 0.970 26 T CB 0.320 69.177 68.868 -0.019 0.000 1.091 26 T HN 0.415 nan 8.240 nan 0.000 0.495 27 G N 1.420 110.190 108.800 -0.050 0.000 2.184 27 G HA2 -0.272 3.693 3.960 0.008 0.000 0.264 27 G HA3 -0.272 3.693 3.960 0.008 0.000 0.264 27 G C -0.074 174.821 174.900 -0.009 0.000 0.975 27 G CA 0.433 45.513 45.100 -0.034 0.000 0.642 27 G HN 0.891 nan 8.290 nan 0.000 0.536 28 E N 0.294 120.498 120.200 0.007 0.000 2.366 28 E HA 0.531 4.886 4.350 0.008 0.000 0.266 28 E C 0.565 177.198 176.600 0.054 0.000 1.051 28 E CA -0.158 56.264 56.400 0.037 0.000 0.884 28 E CB 1.376 31.110 29.700 0.057 0.000 1.006 28 E HN 0.744 nan 8.360 nan 0.000 0.417 29 V N 5.148 125.093 119.914 0.051 0.000 2.546 29 V HA 0.531 4.655 4.120 0.008 0.000 0.284 29 V C -0.549 175.608 176.094 0.104 0.000 1.050 29 V CA -0.214 62.106 62.300 0.032 0.000 0.981 29 V CB 1.207 32.999 31.823 -0.052 0.000 0.990 29 V HN 0.560 nan 8.190 nan 0.000 0.474 30 V N 5.347 125.340 119.914 0.133 0.000 3.159 30 V HA 0.869 4.994 4.120 0.008 0.000 0.308 30 V C -0.178 176.051 176.094 0.225 0.000 1.190 30 V CA -0.211 62.214 62.300 0.208 0.000 1.037 30 V CB 2.461 34.422 31.823 0.231 0.000 1.060 30 V HN 1.207 nan 8.190 nan 0.000 0.437 31 A N 4.311 127.298 122.820 0.279 0.000 2.249 31 A HA 0.727 5.052 4.320 0.008 0.000 0.314 31 A C -0.985 176.757 177.584 0.263 0.000 1.290 31 A CA -0.334 51.873 52.037 0.283 0.000 0.893 31 A CB 0.599 19.756 19.000 0.262 0.000 1.165 31 A HN 0.664 nan 8.150 nan 0.000 0.530 32 L N 3.108 124.460 121.223 0.215 0.000 2.280 32 L HA 0.462 4.806 4.340 0.008 0.000 0.287 32 L C -0.274 176.754 176.870 0.265 0.000 1.023 32 L CA -0.140 54.794 54.840 0.158 0.000 0.819 32 L CB 1.203 43.275 42.059 0.021 0.000 1.212 32 L HN 0.802 nan 8.230 nan 0.000 0.420 33 K N 5.465 126.033 120.400 0.280 0.000 2.293 33 K HA 0.354 4.678 4.320 0.008 0.000 0.267 33 K C -0.682 176.055 176.600 0.228 0.000 1.010 33 K CA -0.562 55.883 56.287 0.264 0.000 0.875 33 K CB 0.940 33.638 32.500 0.330 0.000 1.106 33 K HN 0.519 nan 8.250 nan 0.000 0.450 34 K N 5.240 125.773 120.400 0.221 0.000 2.253 34 K HA 0.296 4.620 4.320 0.008 0.000 0.277 34 K C -0.075 176.527 176.600 0.003 0.000 1.053 34 K CA -0.701 55.639 56.287 0.089 0.000 0.892 34 K CB 0.982 33.602 32.500 0.201 0.000 1.102 34 K HN 0.408 nan 8.250 nan 0.000 0.469 35 I N 4.440 124.958 120.570 -0.085 0.000 2.474 35 I HA 0.127 4.302 4.170 0.008 0.000 0.287 35 I C 1.035 177.126 176.117 -0.043 0.000 1.048 35 I CA 0.063 61.345 61.300 -0.029 0.000 1.383 35 I CB 0.192 38.167 38.000 -0.041 0.000 1.412 35 I HN 0.668 nan 8.210 nan 0.000 0.531 49 I N 1.157 121.658 120.570 -0.115 0.000 2.151 49 I HA -0.210 3.965 4.170 0.008 0.000 0.243 49 I C 2.497 178.580 176.117 -0.057 0.000 1.080 49 I CA 2.109 63.343 61.300 -0.111 0.000 1.339 49 I CB -1.250 36.687 38.000 -0.104 0.000 1.039 49 I HN 0.356 nan 8.210 nan 0.000 0.409 50 R N 0.746 121.222 120.500 -0.041 0.000 2.066 50 R HA -0.101 4.243 4.340 0.008 0.000 0.232 50 R C 2.163 178.450 176.300 -0.021 0.000 1.131 50 R CA 0.855 56.942 56.100 -0.022 0.000 0.955 50 R CB -0.440 29.851 30.300 -0.014 0.000 0.851 50 R HN 0.295 nan 8.270 nan 0.000 0.432 51 E N 0.156 120.340 120.200 -0.028 0.000 2.204 51 E HA -0.116 4.239 4.350 0.008 0.000 0.195 51 E C 1.978 178.568 176.600 -0.017 0.000 0.990 51 E CA 0.907 57.295 56.400 -0.019 0.000 0.821 51 E CB -0.054 29.630 29.700 -0.026 0.000 0.750 51 E HN 0.368 nan 8.360 nan 0.000 0.477 52 I N 0.456 121.007 120.570 -0.032 0.000 2.406 52 I HA -0.172 4.003 4.170 0.008 0.000 0.249 52 I C 2.017 178.118 176.117 -0.026 0.000 1.122 52 I CA 0.531 61.813 61.300 -0.029 0.000 1.431 52 I CB 0.097 38.065 38.000 -0.053 0.000 1.087 52 I HN -0.064 nan 8.210 nan 0.000 0.424 53 S N 0.675 116.361 115.700 -0.024 0.000 2.423 53 S HA -0.041 4.434 4.470 0.008 0.000 0.231 53 S C 1.924 176.519 174.600 -0.008 0.000 1.014 53 S CA 0.880 59.070 58.200 -0.017 0.000 0.965 53 S CB -0.141 63.054 63.200 -0.009 0.000 0.785 53 S HN 0.334 nan 8.310 nan 0.000 0.495 54 L N 1.068 122.289 121.223 -0.004 0.000 2.005 54 L HA -0.064 4.281 4.340 0.008 0.000 0.207 54 L C 2.256 179.125 176.870 -0.001 0.000 1.072 54 L CA 1.126 55.968 54.840 0.004 0.000 0.744 54 L CB -0.673 41.392 42.059 0.010 0.000 0.895 54 L HN 0.305 nan 8.230 nan 0.000 0.433 55 L N 0.199 121.421 121.223 -0.002 0.000 2.129 55 L HA -0.270 4.074 4.340 0.008 0.000 0.212 55 L C 2.639 179.506 176.870 -0.006 0.000 1.087 55 L CA 1.358 56.197 54.840 -0.002 0.000 0.757 55 L CB -0.543 41.533 42.059 0.029 0.000 0.896 55 L HN 0.280 nan 8.230 nan 0.000 0.434 56 K N 0.790 121.181 120.400 -0.016 0.000 2.211 56 K HA -0.215 4.110 4.320 0.008 0.000 0.204 56 K C 1.460 178.055 176.600 -0.009 0.000 1.047 56 K CA 1.422 57.694 56.287 -0.025 0.000 0.935 56 K CB 0.025 32.506 32.500 -0.031 0.000 0.728 56 K HN 0.109 nan 8.250 nan 0.000 0.452 57 E N -0.461 119.738 120.200 -0.002 0.000 2.463 57 E HA 0.114 4.469 4.350 0.008 0.000 0.193 57 E C -0.863 175.744 176.600 0.011 0.000 1.041 57 E CA -0.015 56.390 56.400 0.009 0.000 0.879 57 E CB 0.252 29.964 29.700 0.020 0.000 0.997 57 E HN 0.086 nan 8.360 nan 0.000 0.478 58 L N 1.851 123.072 121.223 -0.004 0.000 2.422 58 L HA 0.267 4.612 4.340 0.008 0.000 0.256 58 L C -1.011 175.892 176.870 0.055 0.000 1.202 58 L CA -0.013 54.833 54.840 0.008 0.000 1.119 58 L CB -0.500 41.523 42.059 -0.059 0.000 1.383 58 L HN -0.071 nan 8.230 nan 0.000 0.411 59 N N 1.945 120.663 118.700 0.029 0.000 2.421 59 N HA 0.559 5.303 4.740 0.008 0.000 0.285 59 N C -1.095 174.243 175.510 -0.287 0.000 1.027 59 N CA -0.622 52.382 53.050 -0.078 0.000 0.918 59 N CB 1.052 39.504 38.487 -0.059 0.000 1.152 59 N HN 0.452 nan 8.380 nan 0.000 0.485 60 H N 0.879 119.715 119.070 -0.391 0.000 3.064 60 H HA 0.282 4.842 4.556 0.008 0.000 0.352 60 H C -2.328 172.826 175.328 -0.291 0.000 1.260 60 H CA -1.496 54.219 56.048 -0.555 0.000 1.160 60 H CB 1.791 31.005 29.762 -0.913 0.000 1.879 60 H HN 0.291 nan 8.280 nan 0.000 0.544 61 P HA -0.041 nan 4.420 nan 0.000 0.219 61 P C -0.260 176.997 177.300 -0.071 0.000 1.146 61 P CA 1.378 64.301 63.100 -0.294 0.000 0.808 61 P CB 0.202 31.692 31.700 -0.349 0.000 0.779 62 N N -1.165 117.635 118.700 0.167 0.000 2.279 62 N HA 0.218 4.963 4.740 0.008 0.000 0.226 62 N C -0.248 175.318 175.510 0.094 0.000 1.126 62 N CA -0.048 53.089 53.050 0.144 0.000 0.846 62 N CB 0.167 38.739 38.487 0.141 0.000 1.050 62 N HN 0.136 nan 8.380 nan 0.000 0.502 63 I N 0.532 121.144 120.570 0.071 0.000 2.466 63 I HA 0.184 4.358 4.170 0.008 0.000 0.289 63 I C -0.274 175.869 176.117 0.043 0.000 1.026 63 I CA -1.119 60.206 61.300 0.042 0.000 1.078 63 I CB 2.263 40.249 38.000 -0.023 0.000 1.249 63 I HN -0.174 nan 8.210 nan 0.000 0.429 64 V N 6.464 126.415 119.914 0.062 0.000 2.617 64 V HA -0.037 4.088 4.120 0.008 0.000 0.304 64 V C 0.406 176.595 176.094 0.157 0.000 1.040 64 V CA 0.255 62.597 62.300 0.071 0.000 1.149 64 V CB 0.849 32.675 31.823 0.005 0.000 0.914 64 V HN 0.713 nan 8.190 nan 0.000 0.487 65 K N 5.847 126.335 120.400 0.147 0.000 2.379 65 K HA 0.274 4.598 4.320 0.008 0.000 0.284 65 K C -0.679 176.054 176.600 0.221 0.000 1.044 65 K CA -0.235 56.138 56.287 0.143 0.000 0.974 65 K CB 0.786 33.330 32.500 0.074 0.000 0.962 65 K HN 0.625 nan 8.250 nan 0.000 0.474 66 L N 6.822 128.120 121.223 0.124 0.000 2.295 66 L HA 0.177 4.522 4.340 0.008 0.000 0.288 66 L C -0.011 176.789 176.870 -0.116 0.000 1.079 66 L CA 0.042 54.802 54.840 -0.134 0.000 0.830 66 L CB 0.354 42.300 42.059 -0.188 0.000 1.200 66 L HN 0.806 nan 8.230 nan 0.000 0.438 67 L N 3.324 124.474 121.223 -0.122 0.000 2.023 67 L HA 0.200 4.545 4.340 0.008 0.000 0.205 67 L C 0.587 177.420 176.870 -0.061 0.000 1.073 67 L CA 1.248 56.058 54.840 -0.050 0.000 0.745 67 L CB -0.536 41.524 42.059 0.002 0.000 0.900 67 L HN 0.665 nan 8.230 nan 0.000 0.435 68 D N -2.372 117.963 120.400 -0.108 0.000 2.602 68 D HA 0.426 5.071 4.640 0.008 0.000 0.236 68 D C -1.345 174.887 176.300 -0.114 0.000 1.209 68 D CA -0.260 53.699 54.000 -0.068 0.000 0.831 68 D CB 3.223 44.028 40.800 0.008 0.000 1.478 68 D HN -0.354 nan 8.370 nan 0.000 0.438 69 V N 2.023 121.903 119.914 -0.056 0.000 2.487 69 V HA 0.492 4.617 4.120 0.008 0.000 0.298 69 V C -0.101 176.017 176.094 0.039 0.000 1.028 69 V CA -0.585 61.693 62.300 -0.037 0.000 0.860 69 V CB 1.651 33.454 31.823 -0.033 0.000 0.991 69 V HN 0.370 nan 8.190 nan 0.000 0.427 70 I N 4.497 125.120 120.570 0.087 0.000 2.420 70 I HA 0.373 4.547 4.170 0.008 0.000 0.282 70 I C -0.192 176.075 176.117 0.250 0.000 1.019 70 I CA -0.281 61.115 61.300 0.160 0.000 1.130 70 I CB 1.010 39.106 38.000 0.160 0.000 1.262 70 I HN 0.691 nan 8.210 nan 0.000 0.454 71 H N 6.030 125.149 119.070 0.082 0.000 2.690 71 H HA 0.480 5.040 4.556 0.008 0.000 0.280 71 H C -1.164 174.211 175.328 0.079 0.000 1.138 71 H CA -0.221 55.863 56.048 0.060 0.000 1.241 71 H CB 0.770 30.546 29.762 0.023 0.000 1.394 71 H HN 0.485 nan 8.280 nan 0.000 0.489 72 T N 3.962 118.613 114.554 0.162 0.000 2.912 72 T HA 0.057 4.412 4.350 0.008 0.000 0.299 72 T C -0.288 174.454 174.700 0.071 0.000 1.052 72 T CA -0.680 61.453 62.100 0.054 0.000 0.996 72 T CB 1.541 70.470 68.868 0.101 0.000 1.070 72 T HN 0.736 nan 8.240 nan 0.000 0.465 73 E N 2.514 122.712 120.200 -0.003 0.000 2.297 73 E HA -0.194 4.161 4.350 0.008 0.000 0.228 73 E C 0.128 176.749 176.600 0.034 0.000 1.213 73 E CA 0.555 56.965 56.400 0.017 0.000 0.712 73 E CB -1.528 28.204 29.700 0.053 0.000 1.202 73 E HN 0.660 nan 8.360 nan 0.000 0.376 74 N N -1.231 117.472 118.700 0.005 0.000 2.725 74 N HA -0.214 4.530 4.740 0.008 0.000 0.249 74 N C -0.639 174.942 175.510 0.119 0.000 1.103 74 N CA 1.452 54.554 53.050 0.086 0.000 0.707 74 N CB -0.249 38.273 38.487 0.058 0.000 1.043 74 N HN 0.263 nan 8.380 nan 0.000 0.553 75 K N 0.189 120.675 120.400 0.145 0.000 2.395 75 K HA 0.554 4.879 4.320 0.008 0.000 0.247 75 K C -0.256 176.354 176.600 0.016 0.000 0.973 75 K CA -0.592 55.710 56.287 0.026 0.000 0.828 75 K CB 2.249 34.762 32.500 0.022 0.000 1.272 75 K HN 0.045 nan 8.250 nan 0.000 0.439 76 L N 2.754 123.819 121.223 -0.264 0.000 2.381 76 L HA 0.464 4.808 4.340 0.008 0.000 0.274 76 L C -1.597 174.999 176.870 -0.457 0.000 0.988 76 L CA -0.771 53.936 54.840 -0.222 0.000 0.824 76 L CB 1.098 43.053 42.059 -0.174 0.000 1.263 76 L HN 0.582 nan 8.230 nan 0.000 0.410 77 Y N 4.351 124.653 120.300 0.004 0.000 2.391 77 Y HA 0.498 5.052 4.550 0.007 0.000 0.341 77 Y C -0.290 175.563 175.900 -0.079 0.000 0.965 77 Y CA -0.695 57.388 58.100 -0.029 0.000 1.067 77 Y CB 2.096 40.510 38.460 -0.077 0.000 1.199 77 Y HN 0.328 nan 8.280 nan 0.000 0.450 78 L N 4.210 125.463 121.223 0.051 0.000 2.307 78 L HA 0.666 5.010 4.340 0.008 0.000 0.284 78 L C -0.857 175.887 176.870 -0.210 0.000 1.023 78 L CA -1.157 53.594 54.840 -0.148 0.000 0.810 78 L CB 1.474 43.432 42.059 -0.169 0.000 1.231 78 L HN 0.346 nan 8.230 nan 0.000 0.423 79 V N 3.531 123.246 119.914 -0.332 0.000 2.347 79 V HA 0.430 4.555 4.120 0.008 0.000 0.280 79 V C -0.315 175.602 176.094 -0.296 0.000 1.021 79 V CA -0.334 61.834 62.300 -0.221 0.000 0.847 79 V CB 1.061 32.786 31.823 -0.163 0.000 0.990 79 V HN 0.389 nan 8.190 nan 0.000 0.444 80 F N 2.070 122.042 119.950 0.038 0.000 2.541 80 F HA 0.498 5.029 4.527 0.008 0.000 0.331 80 F C 0.835 176.679 175.800 0.073 0.000 1.057 80 F CA -1.017 57.013 58.000 0.051 0.000 0.975 80 F CB 1.190 40.220 39.000 0.050 0.000 1.246 80 F HN 0.626 nan 8.300 nan 0.000 0.484 81 E N 0.750 121.120 120.200 0.283 0.000 2.418 81 E HA 0.002 4.357 4.350 0.008 0.000 0.261 81 E C -0.803 175.922 176.600 0.208 0.000 1.070 81 E CA -0.446 56.073 56.400 0.198 0.000 0.931 81 E CB 0.755 30.534 29.700 0.133 0.000 0.954 81 E HN 0.624 nan 8.360 nan 0.000 0.439 82 H N 1.795 120.929 119.070 0.107 0.000 2.467 82 H HA 0.354 4.914 4.556 0.006 0.000 0.331 82 H C -1.333 174.032 175.328 0.061 0.000 1.120 82 H CA -0.776 55.322 56.048 0.082 0.000 1.270 82 H CB 1.400 31.212 29.762 0.083 0.000 1.466 82 H HN 0.314 nan 8.280 nan 0.000 0.504 83 V N 5.156 124.669 119.914 -0.668 0.000 2.540 83 V HA 0.008 4.133 4.120 0.008 0.000 0.302 83 V C 1.162 176.964 176.094 -0.487 0.000 1.035 83 V CA -0.620 61.459 62.300 -0.368 0.000 0.873 83 V CB 1.367 33.064 31.823 -0.210 0.000 0.992 83 V HN 0.930 nan 8.190 nan 0.000 0.428 84 H N 2.864 121.806 119.070 -0.213 0.000 2.272 84 H HA -0.179 4.385 4.556 0.012 0.000 0.289 84 H C 0.995 176.283 175.328 -0.067 0.000 1.100 84 H CA 2.851 58.859 56.048 -0.067 0.000 1.209 84 H CB 0.342 30.090 29.762 -0.024 0.000 1.348 84 H HN 0.672 nan 8.280 nan 0.000 0.481 85 Q N -0.277 119.429 119.800 -0.157 0.000 2.511 85 Q HA 0.188 4.533 4.340 0.008 0.000 0.289 85 Q C -1.555 174.378 176.000 -0.112 0.000 1.021 85 Q CA -0.784 54.929 55.803 -0.151 0.000 0.785 85 Q CB 1.871 30.570 28.738 -0.065 0.000 1.472 85 Q HN 0.523 nan 8.270 nan 0.000 0.411 86 D N 1.561 121.916 120.400 -0.075 0.000 2.272 86 D HA 0.098 4.743 4.640 0.008 0.000 0.247 86 D C 0.664 176.966 176.300 0.003 0.000 0.990 86 D CA -0.498 53.462 54.000 -0.066 0.000 0.931 86 D CB 1.574 42.334 40.800 -0.067 0.000 1.195 86 D HN 0.512 nan 8.370 nan 0.000 0.477 87 L N 1.283 122.500 121.223 -0.010 0.000 2.093 87 L HA -0.139 4.206 4.340 0.008 0.000 0.208 87 L C 2.214 179.156 176.870 0.121 0.000 1.085 87 L CA 1.817 56.704 54.840 0.080 0.000 0.755 87 L CB -0.907 41.151 42.059 -0.001 0.000 0.904 87 L HN 0.458 nan 8.230 nan 0.000 0.435 88 K N -0.804 119.625 120.400 0.048 0.000 2.057 88 K HA -0.131 4.193 4.320 0.008 0.000 0.207 88 K C 1.910 178.555 176.600 0.075 0.000 1.049 88 K CA 2.314 58.632 56.287 0.051 0.000 0.931 88 K CB -0.870 31.637 32.500 0.012 0.000 0.714 88 K HN 0.358 nan 8.250 nan 0.000 0.440 89 T N 0.657 115.260 114.554 0.083 0.000 2.746 89 T HA -0.093 4.262 4.350 0.008 0.000 0.267 89 T C 1.397 176.200 174.700 0.171 0.000 1.039 89 T CA 1.299 63.458 62.100 0.098 0.000 1.142 89 T CB -0.442 68.474 68.868 0.081 0.000 0.866 89 T HN 0.226 nan 8.240 nan 0.000 0.444 90 F N 1.558 121.534 119.950 0.043 0.000 2.134 90 F HA 0.049 4.579 4.527 0.004 0.000 0.299 90 F C 2.167 178.018 175.800 0.086 0.000 1.097 90 F CA 1.033 59.082 58.000 0.082 0.000 1.264 90 F CB -0.540 38.526 39.000 0.109 0.000 1.001 90 F HN 0.090 nan 8.300 nan 0.000 0.479 91 M N -0.245 119.341 119.600 -0.024 0.000 2.132 91 M HA -0.207 4.278 4.480 0.008 0.000 0.263 91 M C 1.799 178.051 176.300 -0.080 0.000 1.065 91 M CA 1.761 57.000 55.300 -0.103 0.000 1.122 91 M CB -0.540 32.067 32.600 0.013 0.000 1.365 91 M HN -0.026 nan 8.290 nan 0.000 0.411 92 D N 0.618 121.010 120.400 -0.012 0.000 2.117 92 D HA -0.112 4.533 4.640 0.008 0.000 0.197 92 D C 1.952 178.237 176.300 -0.025 0.000 0.987 92 D CA 1.708 55.706 54.000 -0.003 0.000 0.829 92 D CB -0.264 40.551 40.800 0.025 0.000 0.961 92 D HN 0.351 nan 8.370 nan 0.000 0.460 93 A N 0.243 123.050 122.820 -0.020 0.000 2.067 93 A HA -0.060 4.265 4.320 0.008 0.000 0.219 93 A C 1.911 179.441 177.584 -0.089 0.000 1.158 93 A CA 1.170 53.197 52.037 -0.016 0.000 0.661 93 A CB -0.034 19.007 19.000 0.068 0.000 0.801 93 A HN 0.168 nan 8.150 nan 0.000 0.452 94 S N -0.428 115.155 115.700 -0.195 0.000 2.575 94 S HA 0.432 4.907 4.470 0.008 0.000 0.237 94 S C 1.378 175.887 174.600 -0.152 0.000 0.975 94 S CA 0.250 58.313 58.200 -0.228 0.000 0.960 94 S CB 0.474 63.426 63.200 -0.414 0.000 0.822 94 S HN 0.678 nan 8.310 nan 0.000 0.472 95 A N 1.242 124.001 122.820 -0.101 0.000 2.209 95 A HA 0.171 4.495 4.320 0.008 0.000 0.212 95 A C 1.734 179.281 177.584 -0.061 0.000 1.158 95 A CA 0.627 52.621 52.037 -0.071 0.000 0.742 95 A CB -0.322 18.651 19.000 -0.045 0.000 0.790 95 A HN 0.443 nan 8.150 nan 0.000 0.472 96 L N -0.672 120.513 121.223 -0.063 0.000 2.307 96 L HA -0.008 4.336 4.340 0.008 0.000 0.211 96 L C 2.459 179.295 176.870 -0.058 0.000 1.099 96 L CA 2.327 57.136 54.840 -0.052 0.000 0.816 96 L CB -0.757 41.276 42.059 -0.044 0.000 0.952 96 L HN 0.662 nan 8.230 nan 0.000 0.455 97 T N -4.248 110.260 114.554 -0.076 0.000 2.958 97 T HA 0.357 4.711 4.350 0.008 0.000 0.256 97 T C 0.913 175.563 174.700 -0.082 0.000 0.983 97 T CA 0.414 62.467 62.100 -0.077 0.000 0.924 97 T CB 0.901 69.713 68.868 -0.093 0.000 1.136 97 T HN 0.322 nan 8.240 nan 0.000 0.506 98 G N 1.669 110.410 108.800 -0.098 0.000 2.722 98 G HA2 -0.084 3.881 3.960 0.008 0.000 0.686 98 G HA3 -0.084 3.881 3.960 0.008 0.000 0.686 98 G C -0.525 174.312 174.900 -0.104 0.000 1.282 98 G CA -0.573 44.473 45.100 -0.090 0.000 0.817 98 G HN 0.674 nan 8.290 nan 0.000 0.605 99 I N 3.118 123.633 120.570 -0.091 0.000 2.618 99 I HA 0.142 4.317 4.170 0.008 0.000 0.284 99 I C -1.265 174.865 176.117 0.022 0.000 1.146 99 I CA -1.276 59.998 61.300 -0.042 0.000 1.425 99 I CB 0.622 38.636 38.000 0.024 0.000 1.383 99 I HN 0.314 nan 8.210 nan 0.000 0.562 100 P HA 0.001 nan 4.420 nan 0.000 0.269 100 P C 0.529 177.859 177.300 0.050 0.000 1.209 100 P CA -0.386 62.743 63.100 0.048 0.000 0.776 100 P CB 0.791 32.538 31.700 0.079 0.000 0.876 101 L N 4.854 126.101 121.223 0.041 0.000 2.042 101 L HA -0.096 4.249 4.340 0.008 0.000 0.210 101 L C -0.855 176.012 176.870 -0.003 0.000 1.076 101 L CA 2.498 57.367 54.840 0.048 0.000 0.749 101 L CB -1.960 40.129 42.059 0.049 0.000 0.893 101 L HN 0.410 nan 8.230 nan 0.000 0.432 102 P HA -0.167 nan 4.420 nan 0.000 0.218 102 P C 1.745 178.987 177.300 -0.096 0.000 1.148 102 P CA 0.995 64.049 63.100 -0.076 0.000 0.822 102 P CB 0.024 31.687 31.700 -0.062 0.000 0.784 103 L N -0.934 120.233 121.223 -0.094 0.000 2.095 103 L HA -0.033 4.312 4.340 0.008 0.000 0.204 103 L C 2.103 178.829 176.870 -0.240 0.000 1.080 103 L CA 1.515 56.211 54.840 -0.241 0.000 0.759 103 L CB -1.119 40.834 42.059 -0.177 0.000 0.914 103 L HN -0.109 nan 8.230 nan 0.000 0.439 104 I N -0.483 120.077 120.570 -0.016 0.000 2.226 104 I HA -0.341 3.834 4.170 0.008 0.000 0.245 104 I C 2.506 178.711 176.117 0.147 0.000 1.100 104 I CA 1.516 62.898 61.300 0.137 0.000 1.374 104 I CB -0.409 37.725 38.000 0.223 0.000 1.057 104 I HN 0.310 nan 8.210 nan 0.000 0.413 105 K N 0.588 121.031 120.400 0.073 0.000 2.057 105 K HA -0.202 4.123 4.320 0.008 0.000 0.207 105 K C 2.378 179.079 176.600 0.169 0.000 1.049 105 K CA 1.724 58.055 56.287 0.073 0.000 0.931 105 K CB -0.071 32.299 32.500 -0.217 0.000 0.714 105 K HN 0.115 nan 8.250 nan 0.000 0.440 106 S N -0.438 115.284 115.700 0.037 0.000 2.348 106 S HA -0.163 4.311 4.470 0.008 0.000 0.221 106 S C 1.907 176.644 174.600 0.228 0.000 1.033 106 S CA 1.067 59.307 58.200 0.066 0.000 1.010 106 S CB -0.400 62.757 63.200 -0.072 0.000 0.891 106 S HN 0.378 nan 8.310 nan 0.000 0.442 107 Y N 1.198 121.558 120.300 0.101 0.000 2.128 107 Y HA -0.054 4.500 4.550 0.006 0.000 0.284 107 Y C 2.378 178.318 175.900 0.067 0.000 1.154 107 Y CA 0.678 58.826 58.100 0.079 0.000 1.149 107 Y CB -1.390 37.127 38.460 0.094 0.000 0.976 107 Y HN 0.274 nan 8.280 nan 0.000 0.505 108 L N -0.786 120.591 121.223 0.256 0.000 2.013 108 L HA -0.257 4.087 4.340 0.008 0.000 0.212 108 L C 2.315 179.223 176.870 0.063 0.000 1.073 108 L CA 1.634 56.561 54.840 0.145 0.000 0.753 108 L CB -1.218 40.913 42.059 0.120 0.000 0.890 108 L HN 0.155 nan 8.230 nan 0.000 0.432 109 F N 0.051 119.903 119.950 -0.163 0.000 2.095 109 F HA -0.276 4.255 4.527 0.007 0.000 0.298 109 F C 2.535 178.183 175.800 -0.253 0.000 1.104 109 F CA 2.038 59.706 58.000 -0.553 0.000 1.232 109 F CB -0.332 38.349 39.000 -0.532 0.000 0.987 109 F HN 0.224 nan 8.300 nan 0.000 0.475 110 Q N -0.565 119.240 119.800 0.009 0.000 2.119 110 Q HA -0.174 4.171 4.340 0.008 0.000 0.201 110 Q C 2.098 178.046 176.000 -0.088 0.000 0.972 110 Q CA 1.130 56.911 55.803 -0.037 0.000 0.847 110 Q CB -0.270 28.519 28.738 0.085 0.000 0.903 110 Q HN 0.318 nan 8.270 nan 0.000 0.433 111 L N 0.327 121.515 121.223 -0.059 0.000 2.046 111 L HA -0.158 4.187 4.340 0.008 0.000 0.208 111 L C 2.084 178.882 176.870 -0.120 0.000 1.077 111 L CA 1.581 56.379 54.840 -0.070 0.000 0.747 111 L CB -0.956 41.077 42.059 -0.043 0.000 0.896 111 L HN 0.261 nan 8.230 nan 0.000 0.432 112 L N -1.212 119.904 121.223 -0.178 0.000 2.046 112 L HA -0.258 4.087 4.340 0.008 0.000 0.208 112 L C 2.635 179.356 176.870 -0.248 0.000 1.077 112 L CA 1.125 55.841 54.840 -0.206 0.000 0.747 112 L CB -0.454 41.447 42.059 -0.264 0.000 0.896 112 L HN 0.352 nan 8.230 nan 0.000 0.432 113 Q N -0.425 119.175 119.800 -0.333 0.000 2.061 113 Q HA -0.195 4.150 4.340 0.008 0.000 0.204 113 Q C 2.288 178.112 176.000 -0.294 0.000 0.984 113 Q CA 1.630 57.271 55.803 -0.271 0.000 0.846 113 Q CB -0.511 28.099 28.738 -0.215 0.000 0.902 113 Q HN 0.638 nan 8.270 nan 0.000 0.421 114 G N 0.610 109.246 108.800 -0.273 0.000 2.408 114 G HA2 -0.177 3.788 3.960 0.008 0.000 0.217 114 G HA3 -0.177 3.788 3.960 0.008 0.000 0.217 114 G C 1.351 176.137 174.900 -0.189 0.000 1.150 114 G CA 0.264 45.152 45.100 -0.353 0.000 0.776 114 G HN 0.104 nan 8.290 nan 0.000 0.542 115 L N 1.179 122.305 121.223 -0.162 0.000 2.056 115 L HA 0.084 4.429 4.340 0.008 0.000 0.207 115 L C 3.270 179.935 176.870 -0.343 0.000 1.078 115 L CA 1.692 56.365 54.840 -0.278 0.000 0.749 115 L CB -1.416 40.459 42.059 -0.306 0.000 0.901 115 L HN 0.324 nan 8.230 nan 0.000 0.433 116 A N -0.707 122.016 122.820 -0.161 0.000 1.940 116 A HA -0.280 4.045 4.320 0.008 0.000 0.219 116 A C 2.249 179.845 177.584 0.020 0.000 1.176 116 A CA 1.621 53.642 52.037 -0.028 0.000 0.631 116 A CB -0.847 18.138 19.000 -0.026 0.000 0.814 116 A HN 0.373 nan 8.150 nan 0.000 0.446 117 F N 0.261 120.107 119.950 -0.173 0.000 2.113 117 F HA -0.199 4.334 4.527 0.009 0.000 0.297 117 F C 2.465 178.264 175.800 -0.002 0.000 1.103 117 F CA 1.706 59.636 58.000 -0.116 0.000 1.248 117 F CB -0.667 38.096 39.000 -0.395 0.000 0.999 117 F HN 0.287 nan 8.300 nan 0.000 0.475 118 C N 0.299 119.527 119.300 -0.121 0.000 2.429 118 C HA -0.188 4.276 4.460 0.008 0.000 0.277 118 C C 2.729 177.766 174.990 0.078 0.000 1.262 118 C CA 1.173 60.110 59.018 -0.134 0.000 1.733 118 C CB -1.576 26.137 27.740 -0.045 0.000 2.010 118 C HN 0.529 nan 8.230 nan 0.000 0.483 119 H N 1.145 120.238 119.070 0.038 0.000 2.387 119 H HA -0.087 4.474 4.556 0.008 0.000 0.299 119 H C 2.553 177.875 175.328 -0.009 0.000 1.090 119 H CA 2.018 58.097 56.048 0.052 0.000 1.332 119 H CB -0.853 28.952 29.762 0.071 0.000 1.386 119 H HN 0.612 nan 8.280 nan 0.000 0.516 120 S N 0.083 115.821 115.700 0.063 0.000 2.474 120 S HA -0.133 4.341 4.470 0.008 0.000 0.235 120 S C 1.286 175.767 174.600 -0.199 0.000 0.997 120 S CA 0.898 59.060 58.200 -0.063 0.000 0.949 120 S CB -0.306 62.842 63.200 -0.087 0.000 0.766 120 S HN 0.467 nan 8.310 nan 0.000 0.517 121 H N 1.061 120.005 119.070 -0.209 0.000 2.517 121 H HA 0.454 5.015 4.556 0.008 0.000 0.282 121 H C 0.262 175.541 175.328 -0.082 0.000 1.023 121 H CA -0.058 55.874 56.048 -0.194 0.000 1.169 121 H CB 0.087 29.656 29.762 -0.322 0.000 1.454 121 H HN 0.310 nan 8.280 nan 0.000 0.556 122 R N -1.329 119.197 120.500 0.043 0.000 3.651 122 R HA -0.120 4.224 4.340 0.008 0.000 0.292 122 R C -1.084 175.283 176.300 0.112 0.000 1.161 122 R CA 0.494 56.630 56.100 0.060 0.000 0.787 122 R CB -2.564 27.750 30.300 0.024 0.000 1.249 122 R HN 0.045 nan 8.270 nan 0.000 0.476 123 V N 1.888 121.904 119.914 0.170 0.000 2.384 123 V HA 0.440 4.565 4.120 0.008 0.000 0.287 123 V C 0.610 176.958 176.094 0.424 0.000 1.020 123 V CA -0.701 61.738 62.300 0.231 0.000 0.850 123 V CB 1.553 33.453 31.823 0.129 0.000 0.987 123 V HN 0.152 nan 8.190 nan 0.000 0.436 124 L N 3.297 124.754 121.223 0.391 0.000 2.352 124 L HA 0.525 4.870 4.340 0.008 0.000 0.269 124 L C 1.050 178.118 176.870 0.329 0.000 1.034 124 L CA -0.660 54.430 54.840 0.417 0.000 0.806 124 L CB 1.309 43.546 42.059 0.297 0.000 1.244 124 L HN 0.726 nan 8.230 nan 0.000 0.447 125 H N 1.073 120.135 119.070 -0.013 0.000 2.320 125 H HA 0.099 4.660 4.556 0.008 0.000 0.309 125 H C 1.013 176.222 175.328 -0.199 0.000 1.057 125 H CA 1.304 56.994 56.048 -0.596 0.000 1.374 125 H CB 0.444 29.615 29.762 -0.984 0.000 1.421 125 H HN 0.642 nan 8.280 nan 0.000 0.532 126 R N -1.642 118.940 120.500 0.137 0.000 3.621 126 R HA -0.184 4.160 4.340 0.008 0.000 0.410 126 R C -0.417 175.948 176.300 0.109 0.000 0.541 126 R CA 1.430 57.586 56.100 0.094 0.000 1.518 126 R CB -1.569 28.781 30.300 0.084 0.000 2.022 126 R HN 0.431 nan 8.270 nan 0.000 0.356 127 D N 0.533 121.108 120.400 0.292 0.000 2.895 127 D HA 0.275 4.919 4.640 0.008 0.000 0.350 127 D C -0.541 175.781 176.300 0.037 0.000 1.389 127 D CA -0.200 53.885 54.000 0.142 0.000 0.812 127 D CB 0.317 41.159 40.800 0.070 0.000 1.164 127 D HN 0.106 nan 8.370 nan 0.000 0.455 128 L N 1.654 122.761 121.223 -0.193 0.000 2.490 128 L HA 0.164 4.509 4.340 0.008 0.000 0.274 128 L C 0.675 177.337 176.870 -0.346 0.000 1.201 128 L CA 0.695 55.246 54.840 -0.481 0.000 0.869 128 L CB 0.313 42.096 42.059 -0.460 0.000 1.123 128 L HN 0.142 nan 8.230 nan 0.000 0.484 129 K N 1.853 121.997 120.400 -0.428 0.000 2.625 129 K HA 0.349 4.673 4.320 0.008 0.000 0.284 129 K C -2.851 173.497 176.600 -0.419 0.000 0.984 129 K CA -1.575 54.347 56.287 -0.608 0.000 0.865 129 K CB 1.297 33.550 32.500 -0.413 0.000 1.468 129 K HN -0.047 nan 8.250 nan 0.000 0.407 130 P HA -0.207 nan 4.420 nan 0.000 0.217 130 P C 1.012 178.229 177.300 -0.138 0.000 1.151 130 P CA 1.547 64.532 63.100 -0.192 0.000 0.849 130 P CB 0.164 31.812 31.700 -0.087 0.000 0.787 131 Q N -0.932 118.787 119.800 -0.135 0.000 2.291 131 Q HA -0.153 4.192 4.340 0.008 0.000 0.206 131 Q C 0.917 176.847 176.000 -0.116 0.000 0.976 131 Q CA 1.439 57.178 55.803 -0.106 0.000 0.875 131 Q CB -0.562 28.115 28.738 -0.102 0.000 0.927 131 Q HN 0.454 nan 8.270 nan 0.000 0.450 132 N N -1.215 117.401 118.700 -0.140 0.000 2.234 132 N HA 0.093 4.838 4.740 0.008 0.000 0.227 132 N C -0.936 174.496 175.510 -0.130 0.000 1.151 132 N CA -0.072 52.904 53.050 -0.123 0.000 0.865 132 N CB 0.463 38.901 38.487 -0.083 0.000 1.066 132 N HN -0.052 nan 8.380 nan 0.000 0.515 133 L N 1.313 122.448 121.223 -0.148 0.000 2.272 133 L HA 0.512 4.856 4.340 0.008 0.000 0.289 133 L C -0.478 176.302 176.870 -0.150 0.000 1.032 133 L CA -0.750 53.998 54.840 -0.152 0.000 0.810 133 L CB 1.170 43.128 42.059 -0.169 0.000 1.205 133 L HN 0.179 nan 8.230 nan 0.000 0.422 134 L N 5.537 126.668 121.223 -0.153 0.000 2.329 134 L HA 0.674 5.019 4.340 0.008 0.000 0.279 134 L C -0.233 176.524 176.870 -0.188 0.000 1.014 134 L CA -0.720 54.026 54.840 -0.157 0.000 0.814 134 L CB 1.810 43.782 42.059 -0.144 0.000 1.257 134 L HN 0.516 nan 8.230 nan 0.000 0.424 135 I N -0.151 120.305 120.570 -0.190 0.000 2.646 135 I HA 0.625 4.800 4.170 0.008 0.000 0.299 135 I C -0.793 175.258 176.117 -0.111 0.000 1.036 135 I CA -0.711 60.461 61.300 -0.214 0.000 1.074 135 I CB 2.043 39.850 38.000 -0.322 0.000 1.258 135 I HN 0.595 nan 8.210 nan 0.000 0.430 136 N N 1.448 120.098 118.700 -0.083 0.000 2.671 136 N HA 0.361 5.106 4.740 0.008 0.000 0.303 136 N C 0.701 176.165 175.510 -0.077 0.000 1.277 136 N CA -0.147 52.878 53.050 -0.043 0.000 0.933 136 N CB 0.509 38.975 38.487 -0.036 0.000 1.190 136 N HN 0.748 nan 8.380 nan 0.000 0.600 137 T N -3.597 110.891 114.554 -0.110 0.000 3.055 137 T HA 0.027 4.382 4.350 0.008 0.000 0.265 137 T C 0.631 175.271 174.700 -0.100 0.000 1.111 137 T CA 0.887 62.904 62.100 -0.139 0.000 1.118 137 T CB -0.424 68.330 68.868 -0.189 0.000 0.909 137 T HN 0.631 nan 8.240 nan 0.000 0.501 138 E N 0.790 120.947 120.200 -0.071 0.000 2.465 138 E HA 0.367 4.721 4.350 0.008 0.000 0.191 138 E C 1.411 177.991 176.600 -0.032 0.000 1.053 138 E CA 0.098 56.467 56.400 -0.053 0.000 0.869 138 E CB 0.004 29.679 29.700 -0.042 0.000 0.977 138 E HN 0.663 nan 8.360 nan 0.000 0.483 139 G N 0.909 109.704 108.800 -0.009 0.000 2.176 139 G HA2 -0.273 3.692 3.960 0.008 0.000 0.232 139 G HA3 -0.273 3.692 3.960 0.008 0.000 0.232 139 G C 0.328 175.326 174.900 0.163 0.000 0.986 139 G CA -0.044 45.093 45.100 0.061 0.000 0.643 139 G HN 0.447 nan 8.290 nan 0.000 0.522 140 A N -0.429 122.438 122.820 0.080 0.000 2.271 140 A HA 0.893 5.218 4.320 0.008 0.000 0.288 140 A C -0.015 177.560 177.584 -0.016 0.000 1.094 140 A CA 0.104 52.173 52.037 0.054 0.000 0.828 140 A CB 1.106 20.105 19.000 -0.002 0.000 1.091 140 A HN 1.486 nan 8.150 nan 0.000 0.493 141 I N -0.420 120.109 120.570 -0.067 0.000 2.769 141 I HA 0.562 4.736 4.170 0.008 0.000 0.298 141 I C -1.220 174.832 176.117 -0.109 0.000 1.128 141 I CA -0.648 60.522 61.300 -0.217 0.000 1.031 141 I CB 1.979 39.702 38.000 -0.462 0.000 1.235 141 I HN 0.691 nan 8.210 nan 0.000 0.423 142 K N 7.034 127.368 120.400 -0.109 0.000 2.464 142 K HA 0.513 4.838 4.320 0.008 0.000 0.253 142 K C -1.551 175.034 176.600 -0.025 0.000 0.933 142 K CA -0.807 55.454 56.287 -0.044 0.000 0.801 142 K CB 2.603 35.084 32.500 -0.031 0.000 1.271 142 K HN 0.485 nan 8.250 nan 0.000 0.430 143 L N 2.238 123.497 121.223 0.058 0.000 2.367 143 L HA 0.436 4.780 4.340 0.008 0.000 0.275 143 L C 0.157 177.155 176.870 0.213 0.000 1.129 143 L CA -0.025 54.913 54.840 0.164 0.000 0.839 143 L CB 0.972 43.285 42.059 0.423 0.000 1.133 143 L HN 0.787 nan 8.230 nan 0.000 0.453 144 A N 1.556 124.473 122.820 0.161 0.000 2.483 144 A HA 0.560 4.884 4.320 0.008 0.000 0.286 144 A C -0.115 177.537 177.584 0.114 0.000 1.207 144 A CA -0.381 51.685 52.037 0.048 0.000 0.764 144 A CB 1.143 20.064 19.000 -0.131 0.000 1.341 144 A HN 0.700 nan 8.150 nan 0.000 0.428 145 D N -1.843 118.509 120.400 -0.079 0.000 2.772 145 D HA -0.162 4.483 4.640 0.008 0.000 0.233 145 D C -0.689 175.521 176.300 -0.150 0.000 1.143 145 D CA 1.015 54.973 54.000 -0.070 0.000 0.700 145 D CB -1.201 39.577 40.800 -0.036 0.000 1.076 145 D HN 0.381 nan 8.370 nan 0.000 0.430 146 F N -0.274 119.559 119.950 -0.195 0.000 2.411 146 F HA 0.544 5.075 4.527 0.007 0.000 0.324 146 F C 1.949 177.682 175.800 -0.111 0.000 1.086 146 F CA 0.129 57.946 58.000 -0.306 0.000 1.028 146 F CB 0.922 39.889 39.000 -0.055 0.000 1.284 146 F HN 0.017 nan 8.300 nan 0.000 0.501 147 G N 2.129 111.246 108.800 0.528 0.000 2.360 147 G HA2 -0.340 3.625 3.960 0.008 0.000 0.302 147 G HA3 -0.340 3.625 3.960 0.008 0.000 0.302 147 G C 0.884 175.867 174.900 0.138 0.000 0.985 147 G CA 1.165 46.447 45.100 0.304 0.000 0.767 147 G HN 0.511 nan 8.290 nan 0.000 0.513 148 L N 0.263 121.549 121.223 0.105 0.000 2.071 148 L HA 0.558 4.902 4.340 0.008 0.000 0.201 148 L C 2.417 179.209 176.870 -0.130 0.000 1.076 148 L CA 2.075 56.932 54.840 0.028 0.000 0.755 148 L CB -1.050 41.101 42.059 0.153 0.000 0.915 148 L HN 1.082 nan 8.230 nan 0.000 0.445 165 T N 5.495 119.921 114.554 -0.213 0.000 2.834 165 T HA 0.315 4.670 4.350 0.008 0.000 0.298 165 T C 0.583 175.191 174.700 -0.152 0.000 0.966 165 T CA 0.151 62.046 62.100 -0.341 0.000 1.141 165 T CB 0.816 69.388 68.868 -0.494 0.000 0.905 165 T HN 0.428 nan 8.240 nan 0.000 0.535 166 L N 2.470 123.642 121.223 -0.085 0.000 2.664 166 L HA 0.281 4.626 4.340 0.008 0.000 0.233 166 L C 1.463 178.440 176.870 0.177 0.000 1.113 166 L CA 0.143 55.018 54.840 0.058 0.000 0.896 166 L CB -0.579 41.516 42.059 0.061 0.000 1.163 166 L HN 0.713 nan 8.230 nan 0.000 0.497 167 W N -0.297 120.918 121.300 -0.142 0.000 2.313 167 W HA -0.217 4.447 4.660 0.007 0.000 0.293 167 W C 1.614 177.891 176.519 -0.404 0.000 1.216 167 W CA 0.806 57.935 57.345 -0.360 0.000 1.223 167 W CB -1.353 27.701 29.460 -0.676 0.000 1.138 167 W HN 0.265 nan 8.180 nan 0.000 0.535 168 Y N -0.549 119.965 120.300 0.356 0.000 2.555 168 Y HA 0.285 4.840 4.550 0.008 0.000 0.259 168 Y C 1.114 177.213 175.900 0.331 0.000 1.179 168 Y CA -0.707 57.592 58.100 0.331 0.000 1.230 168 Y CB -0.438 38.144 38.460 0.203 0.000 1.146 168 Y HN -0.416 nan 8.280 nan 0.000 0.526 169 R N 1.796 122.465 120.500 0.282 0.000 2.401 169 R HA 0.400 4.745 4.340 0.008 0.000 0.299 169 R C 0.330 176.562 176.300 -0.113 0.000 1.064 169 R CA -0.107 56.043 56.100 0.083 0.000 1.000 169 R CB 0.703 31.000 30.300 -0.006 0.000 0.973 169 R HN 0.237 nan 8.270 nan 0.000 0.438 170 A N 5.922 128.544 122.820 -0.331 0.000 2.445 170 A HA 0.206 4.530 4.320 0.008 0.000 0.242 170 A C -1.175 176.020 177.584 -0.648 0.000 1.075 170 A CA -1.147 50.317 52.037 -0.954 0.000 0.777 170 A CB 0.113 18.804 19.000 -0.515 0.000 1.013 170 A HN 0.458 nan 8.150 nan 0.000 0.493 171 P HA -0.218 nan 4.420 nan 0.000 0.218 171 P C 1.098 178.454 177.300 0.094 0.000 1.148 171 P CA 1.615 64.584 63.100 -0.219 0.000 0.822 171 P CB 0.019 31.710 31.700 -0.015 0.000 0.784 172 E N 0.377 120.649 120.200 0.120 0.000 2.204 172 E HA -0.142 4.213 4.350 0.008 0.000 0.195 172 E C 2.012 178.697 176.600 0.142 0.000 0.990 172 E CA 0.984 57.560 56.400 0.294 0.000 0.821 172 E CB -1.133 28.766 29.700 0.332 0.000 0.750 172 E HN 0.316 nan 8.360 nan 0.000 0.477 173 I N 0.233 120.798 120.570 -0.009 0.000 2.333 173 I HA -0.182 3.993 4.170 0.008 0.000 0.246 173 I C 2.133 178.244 176.117 -0.010 0.000 1.106 173 I CA 0.288 61.564 61.300 -0.041 0.000 1.411 173 I CB -0.088 37.788 38.000 -0.206 0.000 1.082 173 I HN 0.031 nan 8.210 nan 0.000 0.420 174 L N 0.302 121.503 121.223 -0.036 0.000 2.083 174 L HA -0.147 4.197 4.340 0.008 0.000 0.209 174 L C 2.093 178.979 176.870 0.026 0.000 1.083 174 L CA 1.791 56.608 54.840 -0.038 0.000 0.752 174 L CB -0.862 41.136 42.059 -0.101 0.000 0.899 174 L HN 0.229 nan 8.230 nan 0.000 0.433 175 L N -0.619 120.662 121.223 0.096 0.000 2.675 175 L HA 0.136 4.481 4.340 0.008 0.000 0.239 175 L C 1.219 178.156 176.870 0.113 0.000 1.151 175 L CA 0.477 55.405 54.840 0.147 0.000 0.905 175 L CB -0.794 41.383 42.059 0.197 0.000 1.057 175 L HN 0.530 nan 8.230 nan 0.000 0.435 176 G N -0.118 108.733 108.800 0.084 0.000 2.160 176 G HA2 -0.316 3.649 3.960 0.008 0.000 0.244 176 G HA3 -0.316 3.649 3.960 0.008 0.000 0.244 176 G C 0.233 175.176 174.900 0.071 0.000 1.022 176 G CA 0.129 45.269 45.100 0.067 0.000 0.741 176 G HN 0.413 nan 8.290 nan 0.000 0.508 177 C N 1.026 120.394 119.300 0.114 0.000 2.585 177 C HA 0.657 5.122 4.460 0.008 0.000 0.406 177 C C 1.828 176.867 174.990 0.081 0.000 1.312 177 C CA 0.169 59.258 59.018 0.118 0.000 1.924 177 C CB 0.391 28.253 27.740 0.202 0.000 2.578 177 C HN 0.570 nan 8.230 nan 0.000 0.580 178 K N 3.486 123.796 120.400 -0.150 0.000 2.354 178 K HA 0.034 4.358 4.320 0.008 0.000 0.194 178 K C -0.356 175.749 176.600 -0.825 0.000 1.045 178 K CA 0.760 56.779 56.287 -0.446 0.000 1.026 178 K CB 0.001 32.108 32.500 -0.656 0.000 0.866 178 K HN 0.778 nan 8.250 nan 0.000 0.530 179 Y N 2.570 122.802 120.300 -0.113 0.000 2.783 179 Y HA 0.209 4.763 4.550 0.008 0.000 0.382 179 Y C -0.088 175.716 175.900 -0.160 0.000 1.076 179 Y CA -1.970 56.011 58.100 -0.199 0.000 1.530 179 Y CB -0.713 37.697 38.460 -0.084 0.000 1.546 179 Y HN 0.019 nan 8.280 nan 0.000 0.537 180 Y N -1.164 119.190 120.300 0.090 0.000 2.330 180 Y HA 0.552 5.106 4.550 0.008 0.000 0.341 180 Y C 0.778 176.730 175.900 0.086 0.000 1.278 180 Y CA -1.026 57.128 58.100 0.091 0.000 1.453 180 Y CB 0.437 38.934 38.460 0.061 0.000 1.342 180 Y HN 0.218 nan 8.280 nan 0.000 0.590 181 S N -0.859 115.006 115.700 0.276 0.000 2.748 181 S HA 0.259 4.734 4.470 0.008 0.000 0.299 181 S C 1.088 175.765 174.600 0.127 0.000 1.119 181 S CA -0.195 58.094 58.200 0.149 0.000 0.997 181 S CB 0.711 63.966 63.200 0.092 0.000 1.223 181 S HN 0.926 nan 8.310 nan 0.000 0.541 182 T N -1.705 112.820 114.554 -0.048 0.000 2.881 182 T HA -0.036 4.318 4.350 0.008 0.000 0.270 182 T C 1.947 176.601 174.700 -0.077 0.000 1.068 182 T CA 1.171 63.087 62.100 -0.306 0.000 1.131 182 T CB -1.149 67.167 68.868 -0.919 0.000 0.871 182 T HN 0.954 nan 8.240 nan 0.000 0.479 183 A N 1.880 124.718 122.820 0.030 0.000 2.076 183 A HA 0.020 4.344 4.320 0.008 0.000 0.220 183 A C 2.665 180.356 177.584 0.179 0.000 1.160 183 A CA 1.705 53.814 52.037 0.121 0.000 0.653 183 A CB -1.161 17.904 19.000 0.108 0.000 0.801 183 A HN 0.850 nan 8.150 nan 0.000 0.455 184 V N -2.301 117.705 119.914 0.154 0.000 2.594 184 V HA -0.194 3.931 4.120 0.008 0.000 0.253 184 V C 1.635 177.854 176.094 0.209 0.000 1.069 184 V CA 2.271 64.651 62.300 0.132 0.000 1.082 184 V CB -0.727 31.084 31.823 -0.019 0.000 0.680 184 V HN 0.394 nan 8.190 nan 0.000 0.469 185 D N 0.586 121.125 120.400 0.232 0.000 2.162 185 D HA 0.002 4.646 4.640 0.008 0.000 0.203 185 D C 2.255 178.688 176.300 0.222 0.000 0.967 185 D CA 1.206 55.342 54.000 0.228 0.000 0.840 185 D CB -0.068 40.925 40.800 0.322 0.000 0.972 185 D HN 0.393 nan 8.370 nan 0.000 0.482 186 I N 0.713 121.439 120.570 0.260 0.000 2.226 186 I HA -0.230 3.945 4.170 0.008 0.000 0.245 186 I C 2.394 178.631 176.117 0.201 0.000 1.100 186 I CA 0.832 62.256 61.300 0.207 0.000 1.374 186 I CB -1.038 37.083 38.000 0.202 0.000 1.057 186 I HN 0.279 nan 8.210 nan 0.000 0.413 187 W N 2.261 123.616 121.300 0.092 0.000 2.333 187 W HA -0.237 4.428 4.660 0.008 0.000 0.316 187 W C 2.610 179.210 176.519 0.135 0.000 1.215 187 W CA 2.003 59.405 57.345 0.096 0.000 1.278 187 W CB -0.541 28.963 29.460 0.073 0.000 1.154 187 W HN 0.093 nan 8.180 nan 0.000 0.486 188 S N 1.410 117.360 115.700 0.417 0.000 2.365 188 S HA -0.257 4.217 4.470 0.008 0.000 0.225 188 S C 1.735 176.424 174.600 0.147 0.000 1.039 188 S CA 1.746 60.143 58.200 0.328 0.000 1.033 188 S CB -1.009 62.325 63.200 0.223 0.000 0.887 188 S HN 0.256 nan 8.310 nan 0.000 0.447 189 L N 2.107 123.382 121.223 0.087 0.000 2.083 189 L HA 0.002 4.346 4.340 0.008 0.000 0.209 189 L C 2.282 179.204 176.870 0.086 0.000 1.083 189 L CA 1.956 56.829 54.840 0.055 0.000 0.752 189 L CB -1.446 40.638 42.059 0.041 0.000 0.899 189 L HN 0.316 nan 8.230 nan 0.000 0.433 190 G N -1.307 107.506 108.800 0.023 0.000 2.446 190 G HA2 -0.300 3.665 3.960 0.008 0.000 0.217 190 G HA3 -0.300 3.665 3.960 0.008 0.000 0.217 190 G C 1.637 176.499 174.900 -0.062 0.000 1.168 190 G CA 1.085 46.167 45.100 -0.029 0.000 0.771 190 G HN 0.532 nan 8.290 nan 0.000 0.551 191 C N 0.255 119.502 119.300 -0.088 0.000 2.429 191 C HA 0.033 4.498 4.460 0.008 0.000 0.277 191 C C 2.859 177.932 174.990 0.138 0.000 1.262 191 C CA 0.547 59.562 59.018 -0.005 0.000 1.733 191 C CB -0.992 26.867 27.740 0.198 0.000 2.010 191 C HN 0.479 nan 8.230 nan 0.000 0.483 192 I N 0.035 120.724 120.570 0.198 0.000 2.252 192 I HA -0.176 3.999 4.170 0.008 0.000 0.245 192 I C 2.446 178.678 176.117 0.191 0.000 1.102 192 I CA 1.334 62.733 61.300 0.166 0.000 1.385 192 I CB -0.588 37.428 38.000 0.027 0.000 1.064 192 I HN 0.232 nan 8.210 nan 0.000 0.414 193 F N 2.354 122.311 119.950 0.010 0.000 2.065 193 F HA -0.301 4.230 4.527 0.007 0.000 0.298 193 F C 2.465 178.249 175.800 -0.025 0.000 1.112 193 F CA 1.505 59.509 58.000 0.008 0.000 1.212 193 F CB -0.995 37.987 39.000 -0.029 0.000 0.975 193 F HN 0.056 nan 8.300 nan 0.000 0.476 194 A N -0.135 122.584 122.820 -0.168 0.000 1.908 194 A HA -0.255 4.070 4.320 0.008 0.000 0.218 194 A C 2.288 179.773 177.584 -0.166 0.000 1.181 194 A CA 1.791 53.638 52.037 -0.316 0.000 0.627 194 A CB -1.098 17.697 19.000 -0.341 0.000 0.818 194 A HN 0.578 nan 8.150 nan 0.000 0.445 195 E N -0.763 119.400 120.200 -0.061 0.000 2.110 195 E HA -0.173 4.182 4.350 0.008 0.000 0.193 195 E C 2.043 178.657 176.600 0.023 0.000 0.988 195 E CA 1.299 57.693 56.400 -0.010 0.000 0.804 195 E CB -0.182 29.578 29.700 0.099 0.000 0.745 195 E HN 0.668 nan 8.360 nan 0.000 0.458 196 M N -0.260 119.387 119.600 0.080 0.000 2.175 196 M HA -0.140 4.344 4.480 0.008 0.000 0.264 196 M C 2.209 178.548 176.300 0.065 0.000 1.063 196 M CA 0.891 56.255 55.300 0.107 0.000 1.119 196 M CB 0.140 32.863 32.600 0.206 0.000 1.377 196 M HN 0.084 nan 8.290 nan 0.000 0.415 197 V N -0.057 119.876 119.914 0.031 0.000 2.323 197 V HA -0.189 3.936 4.120 0.008 0.000 0.244 197 V C 2.479 178.543 176.094 -0.050 0.000 1.041 197 V CA 2.258 64.550 62.300 -0.012 0.000 1.025 197 V CB -0.953 30.811 31.823 -0.098 0.000 0.656 197 V HN 0.614 nan 8.190 nan 0.000 0.451 198 T N -3.162 111.342 114.554 -0.082 0.000 3.065 198 T HA 0.079 4.434 4.350 0.008 0.000 0.252 198 T C 1.022 175.678 174.700 -0.073 0.000 1.099 198 T CA 0.128 62.174 62.100 -0.089 0.000 1.063 198 T CB -0.068 68.723 68.868 -0.128 0.000 0.948 198 T HN 0.467 nan 8.240 nan 0.000 0.506 199 R N -0.122 120.346 120.500 -0.055 0.000 3.776 199 R HA -0.111 4.234 4.340 0.008 0.000 0.312 199 R C -0.066 176.203 176.300 -0.052 0.000 1.181 199 R CA 0.576 56.651 56.100 -0.042 0.000 0.836 199 R CB -1.943 28.330 30.300 -0.046 0.000 1.324 199 R HN 0.519 nan 8.270 nan 0.000 0.501 200 R N 0.012 120.466 120.500 -0.076 0.000 2.584 200 R HA 0.573 4.917 4.340 0.008 0.000 0.276 200 R C -0.964 175.245 176.300 -0.151 0.000 1.046 200 R CA -0.023 56.011 56.100 -0.110 0.000 0.906 200 R CB 1.620 31.839 30.300 -0.136 0.000 1.215 200 R HN 0.180 nan 8.270 nan 0.000 0.449 201 A N 4.299 127.005 122.820 -0.190 0.000 2.520 201 A HA 0.066 4.390 4.320 0.008 0.000 0.245 201 A C 1.203 178.538 177.584 -0.415 0.000 1.072 201 A CA -0.118 51.751 52.037 -0.280 0.000 0.761 201 A CB 0.212 18.885 19.000 -0.546 0.000 1.004 201 A HN 0.922 nan 8.150 nan 0.000 0.499 202 L N 1.255 122.197 121.223 -0.468 0.000 1.994 202 L HA -0.048 4.297 4.340 0.008 0.000 0.208 202 L C -0.066 176.287 176.870 -0.861 0.000 1.071 202 L CA 1.500 55.883 54.840 -0.761 0.000 0.745 202 L CB -0.144 41.289 42.059 -1.043 0.000 0.892 202 L HN 0.763 nan 8.230 nan 0.000 0.431 203 F N -0.108 119.631 119.950 -0.353 0.000 2.809 203 F HA 0.313 4.845 4.527 0.009 0.000 0.369 203 F C -2.166 173.270 175.800 -0.607 0.000 1.225 203 F CA -2.564 55.223 58.000 -0.354 0.000 1.201 203 F CB 0.389 39.286 39.000 -0.170 0.000 1.527 203 F HN -0.074 nan 8.300 nan 0.000 0.565 204 P HA 0.190 nan 4.420 nan 0.000 0.225 204 P C 0.508 177.432 177.300 -0.626 0.000 1.830 204 P CA 0.239 62.428 63.100 -1.518 0.000 1.051 204 P CB 0.585 31.416 31.700 -1.448 0.000 1.929 205 G N 2.230 110.884 108.800 -0.243 0.000 2.539 205 G HA2 0.219 4.183 3.960 0.008 0.000 0.258 205 G HA3 0.219 4.183 3.960 0.008 0.000 0.258 205 G C 0.500 175.523 174.900 0.204 0.000 1.202 205 G CA -0.422 44.681 45.100 0.005 0.000 0.851 205 G HN 0.329 nan 8.290 nan 0.000 0.556 206 D N -2.086 118.373 120.400 0.098 0.000 2.433 206 D HA 0.107 4.752 4.640 0.008 0.000 0.211 206 D C 0.841 177.163 176.300 0.036 0.000 1.114 206 D CA 0.398 54.463 54.000 0.109 0.000 0.837 206 D CB 0.305 41.155 40.800 0.083 0.000 0.984 206 D HN 0.444 nan 8.370 nan 0.000 0.505 207 S N -1.439 114.256 115.700 -0.007 0.000 2.625 207 S HA 0.356 4.831 4.470 0.008 0.000 0.271 207 S C 0.524 175.072 174.600 -0.087 0.000 1.161 207 S CA -0.809 57.363 58.200 -0.046 0.000 0.820 207 S CB 1.970 65.132 63.200 -0.064 0.000 1.137 207 S HN -0.136 nan 8.310 nan 0.000 0.470 208 E N -0.275 119.864 120.200 -0.103 0.000 2.077 208 E HA -0.113 4.242 4.350 0.008 0.000 0.193 208 E C 1.484 177.936 176.600 -0.246 0.000 0.989 208 E CA 1.257 57.574 56.400 -0.139 0.000 0.800 208 E CB -0.214 29.422 29.700 -0.107 0.000 0.746 208 E HN 0.552 nan 8.360 nan 0.000 0.452 209 I N 1.340 121.732 120.570 -0.297 0.000 2.353 209 I HA -0.198 3.977 4.170 0.008 0.000 0.248 209 I C 1.868 177.574 176.117 -0.684 0.000 1.119 209 I CA 1.397 62.365 61.300 -0.553 0.000 1.417 209 I CB -0.114 37.585 38.000 -0.502 0.000 1.078 209 I HN -0.016 nan 8.210 nan 0.000 0.421 210 D N -0.693 119.479 120.400 -0.380 0.000 2.178 210 D HA -0.272 4.373 4.640 0.008 0.000 0.201 210 D C 2.132 178.291 176.300 -0.235 0.000 0.980 210 D CA 1.142 54.993 54.000 -0.248 0.000 0.842 210 D CB -0.015 40.716 40.800 -0.116 0.000 0.948 210 D HN 0.317 nan 8.370 nan 0.000 0.472 211 Q N -0.323 119.340 119.800 -0.227 0.000 2.046 211 Q HA -0.077 4.268 4.340 0.008 0.000 0.200 211 Q C 1.985 177.785 176.000 -0.333 0.000 0.975 211 Q CA 1.077 56.763 55.803 -0.196 0.000 0.836 211 Q CB -0.622 28.046 28.738 -0.118 0.000 0.896 211 Q HN 0.372 nan 8.270 nan 0.000 0.428 212 L N -0.443 120.501 121.223 -0.465 0.000 2.046 212 L HA -0.108 4.237 4.340 0.008 0.000 0.208 212 L C 1.909 178.291 176.870 -0.813 0.000 1.077 212 L CA 1.687 56.093 54.840 -0.724 0.000 0.747 212 L CB -0.732 40.830 42.059 -0.829 0.000 0.896 212 L HN 0.265 nan 8.230 nan 0.000 0.432 213 F N -0.024 119.517 119.950 -0.680 0.000 2.186 213 F HA -0.105 4.426 4.527 0.008 0.000 0.299 213 F C 2.623 178.089 175.800 -0.557 0.000 1.090 213 F CA 0.965 58.635 58.000 -0.550 0.000 1.307 213 F CB -1.030 37.818 39.000 -0.254 0.000 1.019 213 F HN 0.136 nan 8.300 nan 0.000 0.489 214 R N 0.040 120.400 120.500 -0.233 0.000 2.092 214 R HA -0.110 4.234 4.340 0.008 0.000 0.231 214 R C 2.261 178.426 176.300 -0.225 0.000 1.119 214 R CA 1.291 57.272 56.100 -0.198 0.000 0.970 214 R CB -0.468 29.776 30.300 -0.092 0.000 0.864 214 R HN 0.256 nan 8.270 nan 0.000 0.440 215 I N 0.028 120.326 120.570 -0.453 0.000 2.179 215 I HA -0.268 3.907 4.170 0.008 0.000 0.242 215 I C 1.759 177.887 176.117 0.019 0.000 1.088 215 I CA 1.145 62.076 61.300 -0.614 0.000 1.357 215 I CB -0.240 37.439 38.000 -0.536 0.000 1.051 215 I HN 0.033 nan 8.210 nan 0.000 0.409 216 F N 1.234 121.146 119.950 -0.065 0.000 2.134 216 F HA -0.156 4.376 4.527 0.008 0.000 0.299 216 F C 2.631 178.383 175.800 -0.080 0.000 1.097 216 F CA 1.216 59.260 58.000 0.074 0.000 1.264 216 F CB -1.249 37.865 39.000 0.190 0.000 1.001 216 F HN 0.008 nan 8.300 nan 0.000 0.479 217 R N -0.821 119.508 120.500 -0.285 0.000 2.193 217 R HA -0.094 4.251 4.340 0.008 0.000 0.229 217 R C 1.872 178.075 176.300 -0.161 0.000 1.110 217 R CA 1.678 57.459 56.100 -0.532 0.000 0.988 217 R CB -0.428 29.425 30.300 -0.744 0.000 0.871 217 R HN 0.236 nan 8.270 nan 0.000 0.458 218 T N -0.166 114.370 114.554 -0.029 0.000 3.046 218 T HA 0.077 4.431 4.350 0.008 0.000 0.242 218 T C 1.061 175.753 174.700 -0.013 0.000 1.018 218 T CA 0.318 62.416 62.100 -0.004 0.000 1.131 218 T CB 0.229 69.169 68.868 0.121 0.000 0.904 218 T HN -0.034 nan 8.240 nan 0.000 0.459 219 L N 0.957 122.229 121.223 0.081 0.000 2.592 219 L HA 0.453 4.798 4.340 0.008 0.000 0.227 219 L C 1.186 178.217 176.870 0.267 0.000 1.127 219 L CA 0.343 55.235 54.840 0.088 0.000 0.884 219 L CB -0.976 41.097 42.059 0.023 0.000 1.065 219 L HN 0.444 nan 8.230 nan 0.000 0.457 220 G N -0.606 108.355 108.800 0.268 0.000 2.777 220 G HA2 -0.201 3.764 3.960 0.008 0.000 0.686 220 G HA3 -0.201 3.764 3.960 0.008 0.000 0.686 220 G C -0.105 174.926 174.900 0.218 0.000 1.177 220 G CA -0.543 44.714 45.100 0.261 0.000 0.775 220 G HN -0.020 nan 8.290 nan 0.000 0.613 221 T N 5.071 119.669 114.554 0.072 0.000 2.853 221 T HA 0.479 4.834 4.350 0.008 0.000 0.298 221 T C -1.147 173.355 174.700 -0.330 0.000 0.978 221 T CA 0.273 62.160 62.100 -0.356 0.000 1.152 221 T CB 1.134 69.857 68.868 -0.242 0.000 0.914 221 T HN 0.661 nan 8.240 nan 0.000 0.539 222 P HA 0.366 nan 4.420 nan 0.000 0.274 222 P C -0.985 176.214 177.300 -0.169 0.000 1.237 222 P CA -0.465 62.409 63.100 -0.377 0.000 0.793 222 P CB 0.865 32.190 31.700 -0.625 0.000 0.977 223 D N -1.110 119.248 120.400 -0.070 0.000 2.732 223 D HA 0.182 4.827 4.640 0.008 0.000 0.292 223 D C 0.805 177.069 176.300 -0.059 0.000 1.135 223 D CA -0.589 53.367 54.000 -0.072 0.000 1.071 223 D CB 0.084 40.863 40.800 -0.036 0.000 1.457 223 D HN 0.112 nan 8.370 nan 0.000 0.547 224 E N -0.450 119.698 120.200 -0.088 0.000 2.204 224 E HA -0.058 4.296 4.350 0.008 0.000 0.195 224 E C 1.983 178.586 176.600 0.006 0.000 0.990 224 E CA 0.592 56.950 56.400 -0.070 0.000 0.821 224 E CB -0.103 29.543 29.700 -0.091 0.000 0.750 224 E HN 0.351 nan 8.360 nan 0.000 0.477 225 V N 1.162 121.088 119.914 0.019 0.000 2.270 225 V HA -0.197 3.928 4.120 0.008 0.000 0.245 225 V C 2.594 178.738 176.094 0.084 0.000 1.043 225 V CA 1.840 64.166 62.300 0.044 0.000 1.014 225 V CB -0.627 31.220 31.823 0.040 0.000 0.645 225 V HN 0.252 nan 8.190 nan 0.000 0.447 226 V N -4.335 115.650 119.914 0.119 0.000 3.129 226 V HA 0.051 4.176 4.120 0.008 0.000 0.259 226 V C 0.699 176.949 176.094 0.260 0.000 1.116 226 V CA 0.524 62.927 62.300 0.172 0.000 1.127 226 V CB 0.006 31.963 31.823 0.223 0.000 0.742 226 V HN 0.617 nan 8.190 nan 0.000 0.474 227 W N 2.189 123.494 121.300 0.009 0.000 2.073 227 W HA 0.589 5.254 4.660 0.008 0.000 0.295 227 W C -3.326 173.176 176.519 -0.029 0.000 1.005 227 W CA -3.315 54.035 57.345 0.009 0.000 1.451 227 W CB 0.663 30.121 29.460 -0.004 0.000 1.515 227 W HN 0.110 nan 8.180 nan 0.000 0.341 228 P HA 0.191 nan 4.420 nan 0.000 0.262 228 P C 0.915 178.211 177.300 -0.006 0.000 1.182 228 P CA 2.689 65.832 63.100 0.072 0.000 0.761 228 P CB 0.666 32.423 31.700 0.095 0.000 0.795 229 G N 1.871 110.587 108.800 -0.140 0.000 2.199 229 G HA2 -0.313 3.652 3.960 0.008 0.000 0.254 229 G HA3 -0.313 3.652 3.960 0.008 0.000 0.254 229 G C 1.002 175.637 174.900 -0.442 0.000 0.982 229 G CA 0.155 45.132 45.100 -0.206 0.000 0.632 229 G HN 0.516 nan 8.290 nan 0.000 0.529 230 V N 1.805 121.284 119.914 -0.724 0.000 2.407 230 V HA -0.082 4.043 4.120 0.008 0.000 0.248 230 V C 2.970 178.508 176.094 -0.926 0.000 1.055 230 V CA 3.705 65.355 62.300 -1.083 0.000 1.049 230 V CB -0.486 30.569 31.823 -1.281 0.000 0.662 230 V HN 1.089 nan 8.190 nan 0.000 0.455 231 T N -3.598 110.407 114.554 -0.916 0.000 3.163 231 T HA -0.021 4.334 4.350 0.008 0.000 0.260 231 T C 1.519 175.902 174.700 -0.530 0.000 1.156 231 T CA 1.240 62.650 62.100 -1.151 0.000 1.072 231 T CB -0.100 68.323 68.868 -0.741 0.000 0.937 231 T HN 0.394 nan 8.240 nan 0.000 0.528 232 S N 0.776 116.253 115.700 -0.373 0.000 2.557 232 S HA 0.398 4.873 4.470 0.008 0.000 0.223 232 S C 0.530 175.061 174.600 -0.114 0.000 0.969 232 S CA -0.480 57.610 58.200 -0.183 0.000 0.927 232 S CB -0.155 62.961 63.200 -0.140 0.000 0.806 232 S HN 0.422 nan 8.310 nan 0.000 0.489 233 M N 1.926 121.448 119.600 -0.131 0.000 2.243 233 M HA 0.207 4.691 4.480 0.008 0.000 0.341 233 M C -1.718 174.611 176.300 0.048 0.000 1.130 233 M CA -2.108 53.175 55.300 -0.028 0.000 1.162 233 M CB -0.508 32.076 32.600 -0.027 0.000 1.497 233 M HN -0.169 nan 8.290 nan 0.000 0.456 234 P HA -0.141 nan 4.420 nan 0.000 0.216 234 P C 0.166 177.505 177.300 0.065 0.000 1.150 234 P CA 1.415 64.546 63.100 0.050 0.000 0.843 234 P CB 0.235 31.960 31.700 0.042 0.000 0.787 235 D N -3.087 117.372 120.400 0.097 0.000 2.424 235 D HA 0.042 4.687 4.640 0.008 0.000 0.220 235 D C 0.081 176.468 176.300 0.145 0.000 1.150 235 D CA -0.301 53.759 54.000 0.101 0.000 0.831 235 D CB -0.506 40.355 40.800 0.101 0.000 0.981 235 D HN 0.225 nan 8.370 nan 0.000 0.500 236 Y N 2.111 122.431 120.300 0.034 0.000 2.359 236 Y HA 0.170 4.724 4.550 0.008 0.000 0.330 236 Y C -0.034 175.708 175.900 -0.263 0.000 1.143 236 Y CA 0.024 58.132 58.100 0.013 0.000 1.318 236 Y CB 0.534 38.976 38.460 -0.031 0.000 1.234 236 Y HN -0.372 nan 8.280 nan 0.000 0.522 237 K N 7.333 126.849 120.400 -1.474 0.000 2.397 237 K HA 0.276 4.600 4.320 0.008 0.000 0.253 237 K C -2.388 173.461 176.600 -1.250 0.000 0.932 237 K CA -2.038 53.595 56.287 -1.090 0.000 0.795 237 K CB 1.669 33.592 32.500 -0.961 0.000 1.159 237 K HN 0.385 nan 8.250 nan 0.000 0.424 238 P HA -0.130 nan 4.420 nan 0.000 0.222 238 P C 0.796 177.942 177.300 -0.255 0.000 1.147 238 P CA 1.117 64.094 63.100 -0.205 0.000 0.790 238 P CB 0.309 31.968 31.700 -0.068 0.000 0.780 239 S N -2.454 113.053 115.700 -0.322 0.000 2.607 239 S HA 0.027 4.502 4.470 0.008 0.000 0.224 239 S C 0.518 175.057 174.600 -0.102 0.000 0.969 239 S CA -0.198 57.892 58.200 -0.184 0.000 0.927 239 S CB -1.104 62.020 63.200 -0.127 0.000 0.772 239 S HN -0.124 nan 8.310 nan 0.000 0.533 240 F N 3.588 123.457 119.950 -0.135 0.000 2.607 240 F HA 0.337 4.869 4.527 0.008 0.000 0.374 240 F C -1.849 173.783 175.800 -0.281 0.000 1.104 240 F CA -2.599 55.340 58.000 -0.102 0.000 1.296 240 F CB -0.789 38.208 39.000 -0.005 0.000 1.085 240 F HN 0.054 nan 8.300 nan 0.000 0.584 241 P HA 0.094 nan 4.420 nan 0.000 0.270 241 P C -0.995 175.901 177.300 -0.673 0.000 1.223 241 P CA -0.257 62.405 63.100 -0.730 0.000 0.785 241 P CB 0.488 31.291 31.700 -1.495 0.000 0.923 242 K N 1.749 121.808 120.400 -0.570 0.000 2.334 242 K HA 0.276 4.600 4.320 0.008 0.000 0.265 242 K C -0.746 175.675 176.600 -0.299 0.000 1.039 242 K CA -0.310 55.786 56.287 -0.318 0.000 0.920 242 K CB 0.897 33.293 32.500 -0.174 0.000 1.160 242 K HN 0.478 nan 8.250 nan 0.000 0.451 243 W N 1.186 122.453 121.300 -0.054 0.000 2.578 243 W HA 0.466 5.131 4.660 0.009 0.000 0.346 243 W C 0.199 176.716 176.519 -0.003 0.000 1.075 243 W CA -1.020 56.311 57.345 -0.022 0.000 1.233 243 W CB 1.609 31.071 29.460 0.003 0.000 1.358 243 W HN 0.490 nan 8.180 nan 0.000 0.574 244 A N 2.759 125.729 122.820 0.249 0.000 2.302 244 A HA 0.498 4.823 4.320 0.008 0.000 0.285 244 A C 0.090 177.760 177.584 0.143 0.000 1.105 244 A CA -0.612 51.515 52.037 0.151 0.000 0.816 244 A CB 0.550 19.613 19.000 0.105 0.000 1.067 244 A HN 0.668 nan 8.150 nan 0.000 0.489 245 R N 1.294 121.862 120.500 0.113 0.000 2.390 245 R HA 0.230 4.574 4.340 0.008 0.000 0.291 245 R C -0.563 175.753 176.300 0.027 0.000 1.070 245 R CA -0.358 55.790 56.100 0.081 0.000 1.014 245 R CB 0.433 30.795 30.300 0.104 0.000 1.007 245 R HN 0.769 nan 8.270 nan 0.000 0.466 246 Q N 1.945 121.723 119.800 -0.036 0.000 2.212 246 Q HA 0.112 4.457 4.340 0.008 0.000 0.238 246 Q C -0.916 175.029 176.000 -0.092 0.000 0.955 246 Q CA -0.376 55.389 55.803 -0.063 0.000 0.906 246 Q CB 1.226 29.906 28.738 -0.097 0.000 1.215 246 Q HN 0.653 nan 8.270 nan 0.000 0.478 247 D N -0.605 119.767 120.400 -0.048 0.000 2.302 247 D HA 0.096 4.741 4.640 0.008 0.000 0.248 247 D C 0.210 176.495 176.300 -0.025 0.000 1.094 247 D CA -0.080 53.921 54.000 0.002 0.000 0.897 247 D CB 0.458 41.276 40.800 0.030 0.000 1.200 247 D HN 0.323 nan 8.370 nan 0.000 0.429 248 F N 1.145 121.061 119.950 -0.056 0.000 2.365 248 F HA -0.122 4.410 4.527 0.007 0.000 0.300 248 F C 2.630 178.367 175.800 -0.106 0.000 1.090 248 F CA 0.892 58.833 58.000 -0.099 0.000 1.408 248 F CB -0.114 38.813 39.000 -0.121 0.000 1.060 248 F HN 0.429 nan 8.300 nan 0.000 0.534 249 S N -0.375 115.382 115.700 0.095 0.000 2.423 249 S HA -0.212 4.263 4.470 0.008 0.000 0.231 249 S C 1.992 176.585 174.600 -0.012 0.000 1.014 249 S CA 0.992 59.206 58.200 0.024 0.000 0.965 249 S CB -0.412 62.797 63.200 0.015 0.000 0.785 249 S HN 0.450 nan 8.310 nan 0.000 0.495 250 K N 0.754 121.139 120.400 -0.025 0.000 2.186 250 K HA 0.090 4.415 4.320 0.008 0.000 0.202 250 K C 1.821 178.369 176.600 -0.087 0.000 1.052 250 K CA 0.938 57.192 56.287 -0.054 0.000 0.965 250 K CB -0.090 32.375 32.500 -0.058 0.000 0.746 250 K HN 0.345 nan 8.250 nan 0.000 0.457 251 V N 1.064 120.913 119.914 -0.108 0.000 2.323 251 V HA -0.132 3.992 4.120 0.008 0.000 0.244 251 V C 1.541 177.547 176.094 -0.146 0.000 1.041 251 V CA 1.448 63.652 62.300 -0.160 0.000 1.025 251 V CB 0.257 31.934 31.823 -0.244 0.000 0.656 251 V HN 0.293 nan 8.190 nan 0.000 0.451 252 V N -1.528 118.324 119.914 -0.103 0.000 2.802 252 V HA 0.429 4.554 4.120 0.008 0.000 0.350 252 V C -2.341 173.686 176.094 -0.113 0.000 1.233 252 V CA -1.978 60.238 62.300 -0.140 0.000 1.337 252 V CB -0.192 31.507 31.823 -0.206 0.000 1.497 252 V HN 0.318 nan 8.190 nan 0.000 0.616 253 P HA 0.285 nan 4.420 nan 0.000 0.268 253 P C -2.396 174.864 177.300 -0.067 0.000 1.205 253 P CA -0.749 62.312 63.100 -0.065 0.000 0.771 253 P CB 1.062 32.729 31.700 -0.055 0.000 0.858 254 P HA 0.197 nan 4.420 nan 0.000 0.269 254 P C -0.142 177.142 177.300 -0.026 0.000 1.857 254 P CA -0.662 62.418 63.100 -0.034 0.000 1.213 254 P CB 0.127 31.815 31.700 -0.020 0.000 1.702 255 L N 2.516 123.707 121.223 -0.054 0.000 2.578 255 L HA 0.045 4.390 4.340 0.008 0.000 0.279 255 L C 0.436 177.287 176.870 -0.032 0.000 1.227 255 L CA 0.424 55.233 54.840 -0.053 0.000 0.900 255 L CB -0.268 41.686 42.059 -0.175 0.000 1.144 255 L HN 0.125 nan 8.230 nan 0.000 0.496 256 D N 2.575 122.991 120.400 0.027 0.000 2.363 256 D HA -0.024 4.621 4.640 0.008 0.000 0.240 256 D C 0.780 177.074 176.300 -0.010 0.000 1.236 256 D CA -0.097 53.923 54.000 0.033 0.000 0.927 256 D CB 0.374 41.229 40.800 0.091 0.000 1.150 256 D HN 0.622 nan 8.370 nan 0.000 0.458 257 E N -0.272 119.929 120.200 0.001 0.000 2.110 257 E HA -0.214 4.141 4.350 0.008 0.000 0.193 257 E C 1.065 177.655 176.600 -0.016 0.000 0.988 257 E CA 1.092 57.479 56.400 -0.020 0.000 0.804 257 E CB -0.099 29.598 29.700 -0.005 0.000 0.745 257 E HN 0.481 nan 8.360 nan 0.000 0.458 258 D N -0.574 119.858 120.400 0.053 0.000 2.117 258 D HA -0.114 4.530 4.640 0.008 0.000 0.197 258 D C 1.808 178.056 176.300 -0.085 0.000 0.987 258 D CA 1.347 55.425 54.000 0.130 0.000 0.829 258 D CB -0.539 40.423 40.800 0.271 0.000 0.961 258 D HN 0.337 nan 8.370 nan 0.000 0.460 259 G N 0.536 109.154 108.800 -0.304 0.000 2.402 259 G HA2 -0.247 3.717 3.960 0.008 0.000 0.216 259 G HA3 -0.247 3.717 3.960 0.008 0.000 0.216 259 G C 1.751 176.326 174.900 -0.542 0.000 1.162 259 G CA 0.212 44.776 45.100 -0.893 0.000 0.777 259 G HN 0.207 nan 8.290 nan 0.000 0.539 260 R N 0.485 120.768 120.500 -0.362 0.000 2.096 260 R HA -0.063 4.282 4.340 0.008 0.000 0.235 260 R C 3.047 179.081 176.300 -0.444 0.000 1.127 260 R CA 1.509 57.377 56.100 -0.386 0.000 0.968 260 R CB -0.245 29.905 30.300 -0.249 0.000 0.861 260 R HN 0.519 nan 8.270 nan 0.000 0.440 261 S N 0.893 116.426 115.700 -0.278 0.000 2.387 261 S HA -0.108 4.366 4.470 0.008 0.000 0.226 261 S C 2.008 176.492 174.600 -0.192 0.000 1.026 261 S CA 0.757 58.841 58.200 -0.194 0.000 0.972 261 S CB -0.164 63.019 63.200 -0.029 0.000 0.814 261 S HN 0.257 nan 8.310 nan 0.000 0.477 262 L N 1.135 122.178 121.223 -0.300 0.000 2.046 262 L HA 0.143 4.488 4.340 0.008 0.000 0.208 262 L C 2.257 178.940 176.870 -0.313 0.000 1.077 262 L CA 1.741 56.282 54.840 -0.499 0.000 0.747 262 L CB -1.026 40.425 42.059 -1.014 0.000 0.896 262 L HN 0.438 nan 8.230 nan 0.000 0.432 263 L N -0.215 120.809 121.223 -0.330 0.000 2.046 263 L HA -0.178 4.167 4.340 0.008 0.000 0.208 263 L C 2.757 179.335 176.870 -0.487 0.000 1.077 263 L CA 2.233 56.876 54.840 -0.328 0.000 0.747 263 L CB -1.086 40.674 42.059 -0.498 0.000 0.896 263 L HN 0.628 nan 8.230 nan 0.000 0.432 264 S N -1.435 113.789 115.700 -0.794 0.000 2.399 264 S HA -0.261 4.214 4.470 0.008 0.000 0.231 264 S C 1.858 176.056 174.600 -0.669 0.000 1.022 264 S CA 1.325 58.972 58.200 -0.922 0.000 0.983 264 S CB -0.696 61.873 63.200 -1.051 0.000 0.803 264 S HN 0.712 nan 8.310 nan 0.000 0.480 265 Q N 0.117 119.611 119.800 -0.510 0.000 2.297 265 Q HA 0.203 4.547 4.340 0.008 0.000 0.204 265 Q C 2.072 177.940 176.000 -0.221 0.000 0.962 265 Q CA 1.084 56.629 55.803 -0.430 0.000 0.879 265 Q CB -0.277 28.395 28.738 -0.110 0.000 0.947 265 Q HN 0.647 nan 8.270 nan 0.000 0.462 266 M N -0.615 118.877 119.600 -0.180 0.000 2.447 266 M HA -0.028 4.456 4.480 0.008 0.000 0.264 266 M C 0.558 176.802 176.300 -0.093 0.000 1.095 266 M CA 0.589 55.849 55.300 -0.067 0.000 1.125 266 M CB 0.479 33.046 32.600 -0.055 0.000 1.389 266 M HN 0.092 nan 8.290 nan 0.000 0.459 267 L N -0.834 120.266 121.223 -0.206 0.000 2.818 267 L HA 0.231 4.575 4.340 0.008 0.000 0.243 267 L C 0.055 176.945 176.870 0.034 0.000 1.185 267 L CA 0.107 54.795 54.840 -0.253 0.000 0.988 267 L CB -1.245 40.616 42.059 -0.329 0.000 1.292 267 L HN 0.151 nan 8.230 nan 0.000 0.519 268 H N -2.001 117.125 119.070 0.094 0.000 2.928 268 H HA -0.065 4.496 4.556 0.008 0.000 0.338 268 H C 0.613 175.995 175.328 0.091 0.000 1.047 268 H CA 0.124 56.223 56.048 0.085 0.000 1.435 268 H CB 0.959 30.762 29.762 0.069 0.000 1.428 268 H HN 0.045 nan 8.280 nan 0.000 0.590 269 Y N 0.735 121.144 120.300 0.182 0.000 2.114 269 Y HA -0.209 4.346 4.550 0.008 0.000 0.284 269 Y C 1.448 176.828 175.900 -0.867 0.000 1.143 269 Y CA 1.430 59.393 58.100 -0.229 0.000 1.135 269 Y CB -0.132 38.282 38.460 -0.076 0.000 0.980 269 Y HN 0.652 nan 8.280 nan 0.000 0.499 270 D N 1.414 121.513 120.400 -0.501 0.000 2.382 270 D HA -0.014 4.630 4.640 0.008 0.000 0.259 270 D C -1.722 174.425 176.300 -0.255 0.000 1.224 270 D CA -1.696 51.924 54.000 -0.634 0.000 0.894 270 D CB 1.101 41.796 40.800 -0.175 0.000 1.127 270 D HN 0.081 nan 8.370 nan 0.000 0.487 271 P HA -0.149 nan 4.420 nan 0.000 0.218 271 P C 0.451 177.776 177.300 0.041 0.000 1.148 271 P CA 1.095 64.182 63.100 -0.022 0.000 0.822 271 P CB 0.244 31.965 31.700 0.035 0.000 0.784 272 N N -0.370 118.356 118.700 0.043 0.000 2.512 272 N HA -0.051 4.694 4.740 0.008 0.000 0.183 272 N C 1.548 177.091 175.510 0.054 0.000 1.073 272 N CA 0.735 53.820 53.050 0.059 0.000 0.911 272 N CB -0.228 38.300 38.487 0.069 0.000 0.964 272 N HN 0.259 nan 8.380 nan 0.000 0.447 273 K N 0.033 120.457 120.400 0.041 0.000 2.354 273 K HA 0.136 4.460 4.320 0.008 0.000 0.194 273 K C 0.345 177.044 176.600 0.165 0.000 1.045 273 K CA -0.215 56.097 56.287 0.043 0.000 1.026 273 K CB 0.503 32.945 32.500 -0.097 0.000 0.866 273 K HN 0.053 nan 8.250 nan 0.000 0.530 274 R N 2.011 122.615 120.500 0.174 0.000 2.585 274 R HA 0.068 4.412 4.340 0.008 0.000 0.275 274 R C 0.005 176.405 176.300 0.166 0.000 1.018 274 R CA -0.005 56.221 56.100 0.209 0.000 1.072 274 R CB 0.261 30.667 30.300 0.177 0.000 0.953 274 R HN 0.104 nan 8.270 nan 0.000 0.419 275 I N 3.017 123.679 120.570 0.153 0.000 2.752 275 I HA -0.081 4.093 4.170 0.008 0.000 0.287 275 I C 0.432 176.628 176.117 0.131 0.000 1.188 275 I CA 0.516 61.897 61.300 0.135 0.000 1.427 275 I CB 0.762 38.835 38.000 0.122 0.000 1.365 275 I HN 0.774 nan 8.210 nan 0.000 0.585 276 S N 5.732 121.508 115.700 0.127 0.000 2.632 276 S HA 0.424 4.899 4.470 0.008 0.000 0.267 276 S C 1.023 175.707 174.600 0.140 0.000 1.276 276 S CA -0.162 58.120 58.200 0.136 0.000 0.998 276 S CB 1.693 64.961 63.200 0.115 0.000 0.953 276 S HN 0.800 nan 8.310 nan 0.000 0.547 277 A N 1.534 124.454 122.820 0.167 0.000 1.933 277 A HA -0.070 4.254 4.320 0.008 0.000 0.218 277 A C 2.070 179.684 177.584 0.049 0.000 1.175 277 A CA 1.974 54.068 52.037 0.095 0.000 0.628 277 A CB -1.022 18.012 19.000 0.056 0.000 0.814 277 A HN 0.968 nan 8.150 nan 0.000 0.444 278 K N 0.391 120.831 120.400 0.067 0.000 2.057 278 K HA 0.046 4.371 4.320 0.008 0.000 0.207 278 K C 1.873 178.516 176.600 0.071 0.000 1.049 278 K CA 1.799 58.114 56.287 0.048 0.000 0.931 278 K CB -0.544 31.991 32.500 0.058 0.000 0.714 278 K HN 0.268 nan 8.250 nan 0.000 0.440 279 A N 0.551 123.430 122.820 0.097 0.000 1.929 279 A HA 0.103 4.428 4.320 0.008 0.000 0.216 279 A C 2.348 180.034 177.584 0.171 0.000 1.176 279 A CA 1.534 53.645 52.037 0.122 0.000 0.628 279 A CB -0.887 18.185 19.000 0.119 0.000 0.816 279 A HN 0.460 nan 8.150 nan 0.000 0.444 280 A N -0.430 122.492 122.820 0.171 0.000 2.066 280 A HA 0.103 4.428 4.320 0.008 0.000 0.218 280 A C 2.001 179.789 177.584 0.341 0.000 1.157 280 A CA 1.037 53.224 52.037 0.251 0.000 0.670 280 A CB -0.501 18.614 19.000 0.192 0.000 0.804 280 A HN 0.464 nan 8.150 nan 0.000 0.453 281 L N -1.209 120.108 121.223 0.156 0.000 2.201 281 L HA -0.122 4.223 4.340 0.008 0.000 0.212 281 L C 2.483 179.545 176.870 0.320 0.000 1.105 281 L CA 0.976 55.861 54.840 0.076 0.000 0.775 281 L CB -0.193 41.791 42.059 -0.124 0.000 0.913 281 L HN 0.420 nan 8.230 nan 0.000 0.440 282 A N -2.469 120.525 122.820 0.291 0.000 2.379 282 A HA 0.023 4.348 4.320 0.008 0.000 0.236 282 A C 0.684 178.457 177.584 0.314 0.000 1.272 282 A CA -0.286 51.916 52.037 0.274 0.000 0.886 282 A CB -0.544 18.558 19.000 0.170 0.000 0.962 282 A HN 0.263 nan 8.150 nan 0.000 0.504 283 H N 0.760 120.019 119.070 0.315 0.000 2.790 283 H HA 0.120 4.680 4.556 0.008 0.000 0.358 283 H C -1.822 173.623 175.328 0.194 0.000 1.103 283 H CA -1.059 55.124 56.048 0.226 0.000 1.426 283 H CB 1.248 31.138 29.762 0.213 0.000 1.424 283 H HN 0.004 nan 8.280 nan 0.000 0.599 284 P HA -0.149 nan 4.420 nan 0.000 0.221 284 P C 1.324 178.759 177.300 0.226 0.000 1.145 284 P CA 0.713 63.886 63.100 0.123 0.000 0.795 284 P CB -0.171 31.512 31.700 -0.028 0.000 0.775 285 F N -0.518 119.536 119.950 0.172 0.000 2.202 285 F HA -0.149 4.383 4.527 0.009 0.000 0.301 285 F C 1.387 176.964 175.800 -0.373 0.000 1.082 285 F CA 1.345 59.212 58.000 -0.222 0.000 1.313 285 F CB -0.594 38.059 39.000 -0.579 0.000 1.024 285 F HN -0.163 nan 8.300 nan 0.000 0.495 286 F N -0.046 119.959 119.950 0.092 0.000 2.765 286 F HA 0.106 4.637 4.527 0.006 0.000 0.302 286 F C 2.148 177.842 175.800 -0.176 0.000 1.111 286 F CA 0.030 57.954 58.000 -0.127 0.000 1.359 286 F CB -1.037 37.978 39.000 0.026 0.000 1.097 286 F HN 0.008 nan 8.300 nan 0.000 0.577 287 Q N 0.522 120.334 119.800 0.020 0.000 2.112 287 Q HA -0.219 4.126 4.340 0.008 0.000 0.206 287 Q C 0.871 176.828 176.000 -0.072 0.000 0.987 287 Q CA 1.821 57.618 55.803 -0.009 0.000 0.858 287 Q CB -0.242 28.494 28.738 -0.004 0.000 0.905 287 Q HN 0.467 nan 8.270 nan 0.000 0.420 288 D N -0.778 119.549 120.400 -0.121 0.000 2.615 288 D HA 0.079 4.724 4.640 0.008 0.000 0.236 288 D C 0.072 176.266 176.300 -0.176 0.000 1.233 288 D CA -0.228 53.692 54.000 -0.133 0.000 0.829 288 D CB -0.313 40.415 40.800 -0.121 0.000 1.024 288 D HN -0.108 nan 8.370 nan 0.000 0.490 289 V N -0.169 119.612 119.914 -0.220 0.000 2.963 289 V HA 0.559 4.683 4.120 0.008 0.000 0.306 289 V C 0.953 176.917 176.094 -0.217 0.000 1.077 289 V CA -0.169 61.975 62.300 -0.260 0.000 1.124 289 V CB 0.625 32.158 31.823 -0.484 0.000 0.987 289 V HN 0.494 nan 8.190 nan 0.000 0.487 290 T N 0.018 114.471 114.554 -0.169 0.000 2.778 290 T HA 0.553 4.908 4.350 0.008 0.000 0.293 290 T C -0.779 173.862 174.700 -0.099 0.000 1.144 290 T CA -0.971 61.057 62.100 -0.120 0.000 1.010 290 T CB 2.124 70.935 68.868 -0.095 0.000 1.325 290 T HN 0.681 nan 8.240 nan 0.000 0.515 291 K N 2.328 122.685 120.400 -0.071 0.000 2.562 291 K HA 0.389 4.713 4.320 0.008 0.000 0.206 291 K C -2.363 174.197 176.600 -0.067 0.000 1.033 291 K CA -1.823 54.431 56.287 -0.053 0.000 1.029 291 K CB 0.553 33.041 32.500 -0.020 0.000 1.393 291 K HN 0.512 nan 8.250 nan 0.000 0.539 292 P HA 0.032 nan 4.420 nan 0.000 0.274 292 P C -0.582 176.647 177.300 -0.119 0.000 1.256 292 P CA -0.606 62.437 63.100 -0.096 0.000 0.795 292 P CB 1.156 32.798 31.700 -0.096 0.000 1.038 293 V N 1.516 121.358 119.914 -0.121 0.000 2.407 293 V HA 0.419 4.544 4.120 0.008 0.000 0.278 293 V C -2.232 173.703 176.094 -0.266 0.000 1.037 293 V CA -2.128 60.085 62.300 -0.146 0.000 0.900 293 V CB 0.785 32.548 31.823 -0.100 0.000 0.983 293 V HN 0.543 nan 8.190 nan 0.000 0.459 294 P HA 0.332 nan 4.420 nan 0.000 0.274 294 P C -1.378 175.601 177.300 -0.534 0.000 1.246 294 P CA -0.094 62.634 63.100 -0.619 0.000 0.795 294 P CB 0.400 31.840 31.700 -0.433 0.000 1.006 295 H N 0.921 120.051 119.070 0.100 0.000 2.746 295 H HA 0.527 5.084 4.556 0.001 0.000 0.269 295 H C -0.173 175.255 175.328 0.166 0.000 1.248 295 H CA -1.117 54.999 56.048 0.113 0.000 1.258 295 H CB -0.862 28.984 29.762 0.141 0.000 1.441 295 H HN 0.136 nan 8.280 nan 0.000 0.508 296 L N -0.680 120.623 121.223 0.134 0.000 2.346 296 L HA 0.748 5.093 4.340 0.008 0.000 0.276 296 L C 0.029 176.993 176.870 0.158 0.000 1.006 296 L CA -1.399 53.539 54.840 0.163 0.000 0.817 296 L CB 1.570 43.611 42.059 -0.031 0.000 1.272 296 L HN 0.167 nan 8.230 nan 0.000 0.421 297 R N 2.759 123.378 120.500 0.198 0.000 2.500 297 R HA 0.943 5.288 4.340 0.008 0.000 0.275 297 R C -0.941 175.465 176.300 0.177 0.000 1.051 297 R CA -0.388 55.807 56.100 0.160 0.000 1.088 297 R CB 0.760 31.142 30.300 0.137 0.000 1.063 297 R HN 0.857 nan 8.270 nan 0.000 0.511 298 L N 0.000 121.318 121.223 0.158 0.000 2.949 298 L HA 0.000 4.345 4.340 0.008 0.000 0.249 298 L CA 0.000 54.947 54.840 0.178 0.000 0.813 298 L CB 0.000 42.279 42.059 0.367 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502