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 3pnl_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSSLSRTQIV NWLTRCGDIF STESEYLTGL DREIGDADHG LNMNRGFSKV DATA SEQUENCE VEKLPAIADK DIGFILKNTG MTLLSSVGGA SGPLFGTFFI RAAQATQARQ DATA SEQUENCE SLTLEELYQM FRDGADGVIS RGKAEPGDKT MCDVWVPVVE SLRQSSEQNL DATA SEQUENCE SVPVALEAAS SIAESAAQST ITMQARKGRA SYLGERSIGH QDPGATSVMF DATA SEQUENCE MMQMLALAAK E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.909 174.900 0.016 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 1 S N -0.218 115.491 115.700 0.014 0.000 2.488 1 S HA 0.610 5.082 4.470 0.003 0.000 0.278 1 S C 0.606 175.218 174.600 0.020 0.000 1.259 1 S CA 0.523 58.731 58.200 0.014 0.000 1.061 1 S CB -0.122 63.083 63.200 0.008 0.000 0.910 1 S HN 1.796 nan 8.310 nan 0.000 0.491 2 S N 4.540 120.255 115.700 0.024 0.000 2.651 2 S HA 0.725 5.197 4.470 0.003 0.000 0.279 2 S C -1.365 173.257 174.600 0.037 0.000 1.148 2 S CA -0.995 57.226 58.200 0.033 0.000 0.837 2 S CB 1.288 64.510 63.200 0.037 0.000 1.138 2 S HN 0.582 nan 8.310 nan 0.000 0.478 3 L N 2.780 124.033 121.223 0.050 0.000 2.305 3 L HA 0.696 5.038 4.340 0.003 0.000 0.284 3 L C 0.211 177.127 176.870 0.078 0.000 1.013 3 L CA 0.055 54.931 54.840 0.059 0.000 0.819 3 L CB 1.640 43.736 42.059 0.062 0.000 1.227 3 L HN 1.022 nan 8.230 nan 0.000 0.417 4 S N 4.289 120.036 115.700 0.078 0.000 2.645 4 S HA 0.342 4.813 4.470 0.003 0.000 0.266 4 S C 1.216 175.882 174.600 0.109 0.000 1.258 4 S CA 0.033 58.282 58.200 0.082 0.000 0.990 4 S CB 0.997 64.238 63.200 0.069 0.000 0.967 4 S HN 0.842 nan 8.310 nan 0.000 0.556 5 R N 0.217 120.779 120.500 0.102 0.000 2.081 5 R HA -0.119 4.223 4.340 0.003 0.000 0.235 5 R C 2.187 178.565 176.300 0.129 0.000 1.131 5 R CA 2.187 58.360 56.100 0.121 0.000 0.960 5 R CB -1.321 29.038 30.300 0.100 0.000 0.856 5 R HN 0.904 nan 8.270 nan 0.000 0.436 6 T N -1.928 112.688 114.554 0.104 0.000 2.995 6 T HA -0.074 4.277 4.350 0.003 0.000 0.269 6 T C 1.759 176.535 174.700 0.126 0.000 1.091 6 T CA 1.102 63.263 62.100 0.102 0.000 1.128 6 T CB -0.051 68.862 68.868 0.074 0.000 0.891 6 T HN 0.428 nan 8.240 nan 0.000 0.492 7 Q N 0.031 119.910 119.800 0.132 0.000 2.123 7 Q HA 0.162 4.503 4.340 0.003 0.000 0.199 7 Q C 2.201 178.348 176.000 0.244 0.000 0.966 7 Q CA 1.209 57.104 55.803 0.153 0.000 0.845 7 Q CB -0.273 28.534 28.738 0.115 0.000 0.907 7 Q HN 0.549 nan 8.270 nan 0.000 0.439 8 I N -0.512 120.224 120.570 0.276 0.000 2.252 8 I HA -0.269 3.903 4.170 0.003 0.000 0.245 8 I C 2.055 178.401 176.117 0.382 0.000 1.102 8 I CA 0.760 62.322 61.300 0.436 0.000 1.385 8 I CB -0.084 38.157 38.000 0.402 0.000 1.064 8 I HN 0.030 nan 8.210 nan 0.000 0.414 9 V N 0.962 121.018 119.914 0.238 0.000 2.282 9 V HA -0.375 3.746 4.120 0.003 0.000 0.249 9 V C 2.279 178.473 176.094 0.167 0.000 1.057 9 V CA 2.421 64.820 62.300 0.164 0.000 1.032 9 V CB -0.907 30.987 31.823 0.118 0.000 0.645 9 V HN 0.573 nan 8.190 nan 0.000 0.447 10 N N -1.277 117.534 118.700 0.186 0.000 2.166 10 N HA -0.257 4.485 4.740 0.003 0.000 0.186 10 N C 1.871 177.529 175.510 0.247 0.000 1.019 10 N CA 1.939 55.093 53.050 0.174 0.000 0.856 10 N CB -0.205 38.371 38.487 0.148 0.000 0.993 10 N HN 0.667 nan 8.380 nan 0.000 0.426 11 W N 2.236 123.598 121.300 0.105 0.000 2.315 11 W HA -0.144 4.518 4.660 0.003 0.000 0.323 11 W C 2.058 178.653 176.519 0.126 0.000 1.233 11 W CA 1.246 58.666 57.345 0.124 0.000 1.267 11 W CB -0.902 28.670 29.460 0.187 0.000 1.160 11 W HN 0.037 nan 8.180 nan 0.000 0.474 12 L N 0.006 121.200 121.223 -0.049 0.000 2.083 12 L HA -0.246 4.096 4.340 0.003 0.000 0.209 12 L C 2.433 179.277 176.870 -0.043 0.000 1.083 12 L CA 1.924 56.635 54.840 -0.215 0.000 0.752 12 L CB -1.478 40.503 42.059 -0.131 0.000 0.899 12 L HN -0.050 nan 8.230 nan 0.000 0.433 13 T N -0.572 113.996 114.554 0.024 0.000 2.720 13 T HA -0.202 4.150 4.350 0.003 0.000 0.268 13 T C 2.033 176.738 174.700 0.009 0.000 1.037 13 T CA 1.339 63.459 62.100 0.032 0.000 1.144 13 T CB -0.189 68.708 68.868 0.049 0.000 0.864 13 T HN 0.300 nan 8.240 nan 0.000 0.444 14 R N -0.017 120.496 120.500 0.022 0.000 2.115 14 R HA 0.002 4.344 4.340 0.003 0.000 0.230 14 R C 2.720 178.955 176.300 -0.109 0.000 1.111 14 R CA 0.990 57.086 56.100 -0.007 0.000 0.976 14 R CB -0.642 29.698 30.300 0.066 0.000 0.870 14 R HN 0.387 nan 8.270 nan 0.000 0.445 15 C N -0.347 118.845 119.300 -0.180 0.000 2.429 15 C HA -0.044 4.417 4.460 0.003 0.000 0.277 15 C C 2.765 177.603 174.990 -0.254 0.000 1.262 15 C CA 0.982 59.755 59.018 -0.408 0.000 1.733 15 C CB -1.275 25.973 27.740 -0.819 0.000 2.010 15 C HN 0.707 nan 8.230 nan 0.000 0.483 16 G N 1.044 109.811 108.800 -0.055 0.000 2.491 16 G HA2 -0.266 3.695 3.960 0.003 0.000 0.218 16 G HA3 -0.266 3.695 3.960 0.003 0.000 0.218 16 G C 1.122 176.018 174.900 -0.007 0.000 1.180 16 G CA 1.573 46.714 45.100 0.067 0.000 0.774 16 G HN 0.510 nan 8.290 nan 0.000 0.562 17 D N 0.348 120.708 120.400 -0.066 0.000 2.084 17 D HA -0.108 4.534 4.640 0.003 0.000 0.194 17 D C 2.331 178.521 176.300 -0.184 0.000 0.990 17 D CA 0.728 54.670 54.000 -0.096 0.000 0.826 17 D CB -0.416 40.334 40.800 -0.084 0.000 0.971 17 D HN 0.308 nan 8.370 nan 0.000 0.453 18 I N 0.007 120.390 120.570 -0.313 0.000 2.226 18 I HA -0.250 3.922 4.170 0.003 0.000 0.245 18 I C 1.843 177.606 176.117 -0.591 0.000 1.100 18 I CA 1.117 62.093 61.300 -0.540 0.000 1.374 18 I CB -0.144 37.417 38.000 -0.731 0.000 1.057 18 I HN -0.169 nan 8.210 nan 0.000 0.413 19 F N -0.373 119.422 119.950 -0.258 0.000 2.365 19 F HA -0.113 4.416 4.527 0.002 0.000 0.300 19 F C 2.817 178.549 175.800 -0.112 0.000 1.090 19 F CA 1.333 59.226 58.000 -0.179 0.000 1.408 19 F CB -1.061 37.856 39.000 -0.140 0.000 1.060 19 F HN 0.099 nan 8.300 nan 0.000 0.534 20 S N -0.565 115.150 115.700 0.026 0.000 2.345 20 S HA -0.148 4.323 4.470 0.003 0.000 0.219 20 S C 2.190 176.766 174.600 -0.041 0.000 1.031 20 S CA 1.978 60.182 58.200 0.005 0.000 0.984 20 S CB -0.510 62.686 63.200 -0.007 0.000 0.874 20 S HN 0.340 nan 8.310 nan 0.000 0.451 21 T N 1.934 116.421 114.554 -0.112 0.000 2.788 21 T HA 0.003 4.354 4.350 0.003 0.000 0.268 21 T C 1.266 175.893 174.700 -0.121 0.000 1.044 21 T CA 1.159 63.183 62.100 -0.127 0.000 1.139 21 T CB -0.215 68.545 68.868 -0.180 0.000 0.867 21 T HN 0.408 nan 8.240 nan 0.000 0.454 22 E N 0.729 120.820 120.200 -0.181 0.000 2.476 22 E HA 0.233 4.585 4.350 0.003 0.000 0.196 22 E C 1.953 178.617 176.600 0.106 0.000 1.029 22 E CA -0.103 56.244 56.400 -0.089 0.000 0.896 22 E CB 0.076 29.517 29.700 -0.432 0.000 1.012 22 E HN 0.290 nan 8.360 nan 0.000 0.475 23 S N 1.686 117.431 115.700 0.074 0.000 2.368 23 S HA -0.253 4.218 4.470 0.003 0.000 0.226 23 S C 1.746 176.417 174.600 0.119 0.000 1.044 23 S CA 1.705 59.969 58.200 0.107 0.000 1.062 23 S CB 0.096 63.336 63.200 0.067 0.000 0.931 23 S HN 0.319 nan 8.310 nan 0.000 0.440 24 E N -1.203 119.064 120.200 0.112 0.000 2.107 24 E HA -0.116 4.236 4.350 0.003 0.000 0.191 24 E C 1.873 178.572 176.600 0.164 0.000 0.982 24 E CA 1.154 57.622 56.400 0.114 0.000 0.809 24 E CB -0.261 29.493 29.700 0.090 0.000 0.756 24 E HN 0.729 nan 8.360 nan 0.000 0.459 25 Y N 1.377 121.727 120.300 0.082 0.000 2.145 25 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 25 Y C 1.802 177.797 175.900 0.158 0.000 1.145 25 Y CA 1.396 59.565 58.100 0.115 0.000 1.148 25 Y CB -0.255 38.284 38.460 0.133 0.000 0.981 25 Y HN -0.047 nan 8.280 nan 0.000 0.507 26 L N -0.955 120.315 121.223 0.078 0.000 2.056 26 L HA -0.230 4.111 4.340 0.003 0.000 0.207 26 L C 2.346 179.253 176.870 0.062 0.000 1.078 26 L CA 1.782 56.662 54.840 0.067 0.000 0.749 26 L CB -0.959 41.273 42.059 0.289 0.000 0.901 26 L HN 0.192 nan 8.230 nan 0.000 0.433 27 T N -0.281 114.320 114.554 0.078 0.000 2.699 27 T HA -0.181 4.170 4.350 0.003 0.000 0.268 27 T C 1.774 176.488 174.700 0.024 0.000 1.036 27 T CA 1.559 63.696 62.100 0.063 0.000 1.147 27 T CB -0.549 68.358 68.868 0.064 0.000 0.862 27 T HN 0.587 nan 8.240 nan 0.000 0.446 28 G N 1.020 109.822 108.800 0.003 0.000 2.408 28 G HA2 -0.068 3.893 3.960 0.003 0.000 0.217 28 G HA3 -0.068 3.893 3.960 0.003 0.000 0.217 28 G C 1.509 176.378 174.900 -0.051 0.000 1.150 28 G CA 0.298 45.395 45.100 -0.006 0.000 0.776 28 G HN 0.443 nan 8.290 nan 0.000 0.542 29 L N 0.305 121.449 121.223 -0.132 0.000 2.046 29 L HA -0.060 4.282 4.340 0.003 0.000 0.208 29 L C 2.298 179.122 176.870 -0.077 0.000 1.077 29 L CA 1.392 56.154 54.840 -0.130 0.000 0.747 29 L CB -0.303 41.623 42.059 -0.223 0.000 0.896 29 L HN 0.139 nan 8.230 nan 0.000 0.432 30 D N -0.525 119.852 120.400 -0.038 0.000 2.355 30 D HA -0.106 4.536 4.640 0.003 0.000 0.218 30 D C 2.180 178.466 176.300 -0.024 0.000 1.004 30 D CA 0.318 54.306 54.000 -0.020 0.000 0.880 30 D CB 0.210 41.041 40.800 0.051 0.000 0.911 30 D HN 0.072 nan 8.370 nan 0.000 0.528 31 R N 0.097 120.581 120.500 -0.027 0.000 2.075 31 R HA -0.061 4.280 4.340 0.003 0.000 0.226 31 R C 1.727 177.983 176.300 -0.074 0.000 1.114 31 R CA 0.988 57.069 56.100 -0.030 0.000 0.972 31 R CB 0.075 30.369 30.300 -0.011 0.000 0.869 31 R HN -0.050 nan 8.270 nan 0.000 0.437 32 E N 0.477 120.604 120.200 -0.121 0.000 2.110 32 E HA -0.135 4.216 4.350 0.003 0.000 0.193 32 E C 1.140 177.554 176.600 -0.311 0.000 0.988 32 E CA 1.673 57.918 56.400 -0.259 0.000 0.804 32 E CB 0.149 29.608 29.700 -0.401 0.000 0.745 32 E HN 0.643 nan 8.360 nan 0.000 0.458 33 I N -4.711 115.729 120.570 -0.216 0.000 3.621 33 I HA 0.566 4.738 4.170 0.003 0.000 0.325 33 I C 0.558 176.615 176.117 -0.100 0.000 1.554 33 I CA -0.428 60.773 61.300 -0.166 0.000 1.053 33 I CB 1.043 38.951 38.000 -0.154 0.000 1.302 33 I HN 0.015 nan 8.210 nan 0.000 0.518 34 G N 1.785 110.544 108.800 -0.069 0.000 2.588 34 G HA2 0.266 4.227 3.960 0.003 0.000 0.281 34 G HA3 0.266 4.227 3.960 0.003 0.000 0.281 34 G C -1.271 173.627 174.900 -0.002 0.000 1.223 34 G CA 0.311 45.391 45.100 -0.033 0.000 0.871 34 G HN 0.204 nan 8.290 nan 0.000 0.492 35 D N -1.246 119.164 120.400 0.017 0.000 2.501 35 D HA 0.441 5.082 4.640 0.003 0.000 0.224 35 D C 1.155 177.473 176.300 0.031 0.000 1.202 35 D CA 0.784 54.802 54.000 0.029 0.000 0.829 35 D CB 0.445 41.271 40.800 0.043 0.000 1.023 35 D HN 1.708 nan 8.370 nan 0.000 0.499 36 A N 1.507 124.344 122.820 0.028 0.000 2.925 36 A HA -0.208 4.114 4.320 0.003 0.000 0.265 36 A C 1.002 178.617 177.584 0.052 0.000 1.419 36 A CA 1.359 53.417 52.037 0.035 0.000 0.807 36 A CB -2.202 16.812 19.000 0.024 0.000 1.043 36 A HN 0.538 nan 8.150 nan 0.000 0.600 37 D N -2.536 117.908 120.400 0.073 0.000 2.479 37 D HA 0.098 4.739 4.640 0.003 0.000 0.216 37 D C 0.965 177.331 176.300 0.110 0.000 1.110 37 D CA 0.835 54.881 54.000 0.076 0.000 0.841 37 D CB -0.522 40.317 40.800 0.064 0.000 1.040 37 D HN 0.624 nan 8.370 nan 0.000 0.505 38 H N 1.317 120.411 119.070 0.040 0.000 2.319 38 H HA -0.020 4.537 4.556 0.002 0.000 0.299 38 H C 2.156 177.531 175.328 0.077 0.000 1.092 38 H CA 2.904 58.988 56.048 0.061 0.000 1.302 38 H CB -0.510 29.292 29.762 0.067 0.000 1.373 38 H HN 0.213 nan 8.280 nan 0.000 0.497 39 G N 0.321 109.146 108.800 0.042 0.000 2.476 39 G HA2 -0.257 3.704 3.960 0.003 0.000 0.218 39 G HA3 -0.257 3.704 3.960 0.003 0.000 0.218 39 G C 1.796 176.688 174.900 -0.013 0.000 1.164 39 G CA 1.165 46.281 45.100 0.027 0.000 0.768 39 G HN 0.439 nan 8.290 nan 0.000 0.560 40 L N 0.134 121.358 121.223 0.001 0.000 2.093 40 L HA -0.059 4.282 4.340 0.003 0.000 0.208 40 L C 2.678 179.529 176.870 -0.032 0.000 1.085 40 L CA 1.163 56.003 54.840 -0.001 0.000 0.755 40 L CB -0.515 41.553 42.059 0.014 0.000 0.904 40 L HN 0.286 nan 8.230 nan 0.000 0.435 41 N N -0.597 118.069 118.700 -0.058 0.000 2.106 41 N HA -0.162 4.579 4.740 0.003 0.000 0.188 41 N C 1.884 177.304 175.510 -0.149 0.000 1.029 41 N CA 1.048 54.053 53.050 -0.074 0.000 0.848 41 N CB -0.052 38.418 38.487 -0.028 0.000 1.007 41 N HN 0.207 nan 8.380 nan 0.000 0.423 42 M N 0.786 120.218 119.600 -0.280 0.000 2.156 42 M HA -0.059 4.422 4.480 0.003 0.000 0.264 42 M C 1.797 177.980 176.300 -0.195 0.000 1.067 42 M CA 1.120 56.160 55.300 -0.433 0.000 1.131 42 M CB -1.426 30.682 32.600 -0.820 0.000 1.368 42 M HN 0.127 nan 8.290 nan 0.000 0.416 43 N N 0.789 119.460 118.700 -0.049 0.000 2.043 43 N HA -0.170 4.571 4.740 0.003 0.000 0.193 43 N C 1.796 177.318 175.510 0.020 0.000 1.037 43 N CA 1.573 54.655 53.050 0.054 0.000 0.851 43 N CB -0.228 38.293 38.487 0.057 0.000 1.027 43 N HN 0.286 nan 8.380 nan 0.000 0.422 44 R N -0.431 120.057 120.500 -0.020 0.000 2.083 44 R HA -0.091 4.251 4.340 0.003 0.000 0.237 44 R C 2.173 178.435 176.300 -0.064 0.000 1.137 44 R CA 1.799 57.880 56.100 -0.032 0.000 0.951 44 R CB -0.851 29.429 30.300 -0.034 0.000 0.851 44 R HN 0.347 nan 8.270 nan 0.000 0.434 45 G N -0.237 108.497 108.800 -0.110 0.000 2.459 45 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 45 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 45 G C 1.230 175.962 174.900 -0.279 0.000 1.183 45 G CA 0.788 45.761 45.100 -0.213 0.000 0.776 45 G HN 0.324 nan 8.290 nan 0.000 0.552 46 F N 0.737 120.579 119.950 -0.180 0.000 2.367 46 F HA 0.072 4.601 4.527 0.002 0.000 0.298 46 F C 3.037 178.786 175.800 -0.083 0.000 1.094 46 F CA 1.056 58.972 58.000 -0.140 0.000 1.409 46 F CB -0.013 38.945 39.000 -0.069 0.000 1.064 46 F HN 0.205 nan 8.300 nan 0.000 0.528 47 S N 0.286 116.042 115.700 0.092 0.000 2.365 47 S HA -0.291 4.180 4.470 0.003 0.000 0.225 47 S C 2.247 176.840 174.600 -0.012 0.000 1.039 47 S CA 1.852 60.076 58.200 0.040 0.000 1.033 47 S CB -0.313 62.903 63.200 0.027 0.000 0.887 47 S HN 0.397 nan 8.310 nan 0.000 0.447 48 K N 0.097 120.463 120.400 -0.056 0.000 2.097 48 K HA -0.015 4.307 4.320 0.003 0.000 0.205 48 K C 1.978 178.516 176.600 -0.104 0.000 1.050 48 K CA 1.286 57.526 56.287 -0.078 0.000 0.938 48 K CB -0.255 32.187 32.500 -0.097 0.000 0.718 48 K HN 0.293 nan 8.250 nan 0.000 0.442 49 V N 0.754 120.569 119.914 -0.165 0.000 2.255 49 V HA -0.254 3.868 4.120 0.003 0.000 0.247 49 V C 2.248 178.289 176.094 -0.089 0.000 1.051 49 V CA 1.722 63.904 62.300 -0.197 0.000 1.018 49 V CB -0.227 31.378 31.823 -0.363 0.000 0.641 49 V HN 0.178 nan 8.190 nan 0.000 0.445 50 V N -0.462 119.437 119.914 -0.025 0.000 2.626 50 V HA -0.229 3.893 4.120 0.003 0.000 0.252 50 V C 2.346 178.438 176.094 -0.002 0.000 1.067 50 V CA 1.807 64.112 62.300 0.009 0.000 1.081 50 V CB -0.571 31.280 31.823 0.047 0.000 0.686 50 V HN 0.629 nan 8.190 nan 0.000 0.468 51 E N -0.260 119.932 120.200 -0.013 0.000 2.106 51 E HA -0.162 4.189 4.350 0.003 0.000 0.192 51 E C 2.123 178.714 176.600 -0.014 0.000 0.984 51 E CA 0.849 57.242 56.400 -0.012 0.000 0.806 51 E CB -0.040 29.649 29.700 -0.017 0.000 0.750 51 E HN 0.516 nan 8.360 nan 0.000 0.458 52 K N 0.224 120.608 120.400 -0.026 0.000 2.418 52 K HA -0.034 4.287 4.320 0.003 0.000 0.195 52 K C 1.818 178.417 176.600 -0.001 0.000 1.035 52 K CA 0.103 56.379 56.287 -0.019 0.000 1.003 52 K CB 0.185 32.661 32.500 -0.039 0.000 0.793 52 K HN 0.058 nan 8.250 nan 0.000 0.494 53 L N 1.876 123.097 121.223 -0.003 0.000 2.044 53 L HA -0.019 4.322 4.340 0.003 0.000 0.205 53 L C -1.206 175.680 176.870 0.027 0.000 1.075 53 L CA 1.502 56.349 54.840 0.012 0.000 0.747 53 L CB -0.937 41.126 42.059 0.007 0.000 0.903 53 L HN -0.035 nan 8.230 nan 0.000 0.435 54 P HA -0.160 nan 4.420 nan 0.000 0.216 54 P C 1.450 178.762 177.300 0.020 0.000 1.150 54 P CA 1.900 65.013 63.100 0.021 0.000 0.843 54 P CB -0.194 31.515 31.700 0.015 0.000 0.787 55 A N -0.430 122.402 122.820 0.020 0.000 2.125 55 A HA -0.113 4.209 4.320 0.003 0.000 0.219 55 A C 1.821 179.420 177.584 0.026 0.000 1.156 55 A CA 1.399 53.447 52.037 0.020 0.000 0.671 55 A CB -1.280 17.733 19.000 0.022 0.000 0.794 55 A HN 0.414 nan 8.150 nan 0.000 0.459 56 I N -5.605 114.994 120.570 0.047 0.000 4.050 56 I HA 0.499 4.671 4.170 0.003 0.000 0.327 56 I C 1.535 177.687 176.117 0.057 0.000 1.473 56 I CA 0.413 61.752 61.300 0.065 0.000 1.124 56 I CB 0.137 38.256 38.000 0.198 0.000 1.129 56 I HN 0.024 nan 8.210 nan 0.000 0.428 57 A N 2.264 125.110 122.820 0.044 0.000 2.131 57 A HA -0.211 4.110 4.320 0.003 0.000 0.220 57 A C 1.806 179.413 177.584 0.038 0.000 1.158 57 A CA 1.968 54.035 52.037 0.050 0.000 0.665 57 A CB -0.581 18.444 19.000 0.042 0.000 0.795 57 A HN 0.746 nan 8.150 nan 0.000 0.460 58 D N -1.281 119.125 120.400 0.009 0.000 2.363 58 D HA 0.040 4.682 4.640 0.003 0.000 0.214 58 D C 0.198 176.475 176.300 -0.039 0.000 1.093 58 D CA -0.047 53.948 54.000 -0.009 0.000 0.837 58 D CB 0.123 40.910 40.800 -0.023 0.000 0.948 58 D HN 0.178 nan 8.370 nan 0.000 0.507 59 K N 1.579 121.948 120.400 -0.052 0.000 2.209 59 K HA 0.157 4.478 4.320 0.003 0.000 0.238 59 K C 0.667 177.272 176.600 0.009 0.000 1.028 59 K CA -0.521 55.692 56.287 -0.123 0.000 0.935 59 K CB 0.726 33.002 32.500 -0.374 0.000 1.162 59 K HN 0.191 nan 8.250 nan 0.000 0.485 60 D N -0.097 120.324 120.400 0.036 0.000 2.339 60 D HA 0.040 4.682 4.640 0.003 0.000 0.245 60 D C 1.325 177.723 176.300 0.163 0.000 1.115 60 D CA -0.327 53.731 54.000 0.096 0.000 0.917 60 D CB 0.986 41.837 40.800 0.086 0.000 1.192 60 D HN 0.350 nan 8.370 nan 0.000 0.428 61 I N 1.300 121.953 120.570 0.138 0.000 2.145 61 I HA -0.283 3.889 4.170 0.003 0.000 0.244 61 I C 2.633 178.844 176.117 0.156 0.000 1.075 61 I CA 2.023 63.417 61.300 0.156 0.000 1.332 61 I CB -0.600 37.487 38.000 0.144 0.000 1.033 61 I HN 0.691 nan 8.210 nan 0.000 0.410 62 G N 0.266 109.145 108.800 0.131 0.000 2.440 62 G HA2 -0.325 3.637 3.960 0.003 0.000 0.218 62 G HA3 -0.325 3.637 3.960 0.003 0.000 0.218 62 G C 1.623 176.583 174.900 0.101 0.000 1.154 62 G CA 0.709 45.868 45.100 0.099 0.000 0.767 62 G HN 0.348 nan 8.290 nan 0.000 0.552 63 F N 1.179 121.144 119.950 0.025 0.000 2.102 63 F HA -0.025 4.503 4.527 0.003 0.000 0.298 63 F C 2.535 178.341 175.800 0.010 0.000 1.105 63 F CA 1.377 59.385 58.000 0.013 0.000 1.239 63 F CB -0.081 38.926 39.000 0.011 0.000 0.991 63 F HN 0.095 nan 8.300 nan 0.000 0.474 64 I N -0.240 120.472 120.570 0.236 0.000 2.252 64 I HA -0.314 3.857 4.170 0.003 0.000 0.245 64 I C 2.315 178.429 176.117 -0.004 0.000 1.102 64 I CA 1.140 62.521 61.300 0.134 0.000 1.385 64 I CB -0.495 37.609 38.000 0.173 0.000 1.064 64 I HN 0.189 nan 8.210 nan 0.000 0.414 65 L N 0.571 121.826 121.223 0.053 0.000 2.093 65 L HA -0.205 4.137 4.340 0.003 0.000 0.208 65 L C 2.602 179.475 176.870 0.005 0.000 1.085 65 L CA 1.240 56.138 54.840 0.097 0.000 0.755 65 L CB -0.469 41.712 42.059 0.203 0.000 0.904 65 L HN 0.203 nan 8.230 nan 0.000 0.435 66 K N 0.575 120.928 120.400 -0.078 0.000 2.057 66 K HA -0.151 4.170 4.320 0.003 0.000 0.206 66 K C 1.717 178.189 176.600 -0.213 0.000 1.050 66 K CA 1.632 57.839 56.287 -0.134 0.000 0.935 66 K CB -0.144 32.251 32.500 -0.174 0.000 0.715 66 K HN 0.069 nan 8.250 nan 0.000 0.439 67 N N -0.271 118.231 118.700 -0.331 0.000 2.069 67 N HA -0.115 4.627 4.740 0.003 0.000 0.191 67 N C 1.397 176.756 175.510 -0.253 0.000 1.031 67 N CA 2.010 54.872 53.050 -0.312 0.000 0.852 67 N CB -0.522 37.752 38.487 -0.355 0.000 1.018 67 N HN 0.272 nan 8.380 nan 0.000 0.423 68 T N -0.743 113.640 114.554 -0.286 0.000 2.665 68 T HA -0.146 4.205 4.350 0.003 0.000 0.268 68 T C 1.878 176.317 174.700 -0.435 0.000 1.035 68 T CA 1.537 63.372 62.100 -0.441 0.000 1.151 68 T CB -0.985 67.481 68.868 -0.671 0.000 0.862 68 T HN 0.449 nan 8.240 nan 0.000 0.438 69 G N 0.726 109.379 108.800 -0.245 0.000 2.418 69 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 69 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 69 G C 1.579 176.436 174.900 -0.073 0.000 1.158 69 G CA 0.735 45.818 45.100 -0.028 0.000 0.771 69 G HN 0.407 nan 8.290 nan 0.000 0.545 70 M N 0.316 119.848 119.600 -0.113 0.000 2.175 70 M HA -0.034 4.448 4.480 0.003 0.000 0.264 70 M C 2.795 179.022 176.300 -0.122 0.000 1.063 70 M CA 1.476 56.713 55.300 -0.105 0.000 1.119 70 M CB -0.235 32.294 32.600 -0.119 0.000 1.377 70 M HN 0.168 nan 8.290 nan 0.000 0.415 71 T N 1.152 115.603 114.554 -0.170 0.000 2.674 71 T HA -0.124 4.228 4.350 0.003 0.000 0.265 71 T C 1.768 176.350 174.700 -0.196 0.000 1.039 71 T CA 1.230 63.220 62.100 -0.182 0.000 1.150 71 T CB -0.466 68.268 68.868 -0.224 0.000 0.864 71 T HN 0.306 nan 8.240 nan 0.000 0.427 72 L N 0.670 121.734 121.223 -0.265 0.000 2.021 72 L HA -0.138 4.204 4.340 0.003 0.000 0.215 72 L C 2.598 179.407 176.870 -0.101 0.000 1.074 72 L CA 1.248 55.947 54.840 -0.235 0.000 0.760 72 L CB -0.670 41.236 42.059 -0.255 0.000 0.889 72 L HN 0.266 nan 8.230 nan 0.000 0.433 73 L N -0.033 121.153 121.223 -0.062 0.000 2.083 73 L HA -0.186 4.156 4.340 0.003 0.000 0.209 73 L C 2.576 179.426 176.870 -0.034 0.000 1.083 73 L CA 1.991 56.817 54.840 -0.023 0.000 0.752 73 L CB -0.231 41.817 42.059 -0.018 0.000 0.899 73 L HN 0.463 nan 8.230 nan 0.000 0.433 74 S N -2.908 112.758 115.700 -0.056 0.000 2.650 74 S HA -0.045 4.426 4.470 0.003 0.000 0.219 74 S C 1.413 175.984 174.600 -0.049 0.000 0.960 74 S CA 0.576 58.747 58.200 -0.049 0.000 0.925 74 S CB 0.328 63.494 63.200 -0.057 0.000 0.775 74 S HN 0.552 nan 8.310 nan 0.000 0.525 75 S N -0.598 115.068 115.700 -0.056 0.000 3.364 75 S HA 0.130 4.601 4.470 0.003 0.000 0.257 75 S C 1.320 175.890 174.600 -0.051 0.000 1.098 75 S CA 0.627 58.790 58.200 -0.061 0.000 0.888 75 S CB -0.553 62.592 63.200 -0.091 0.000 0.925 75 S HN 0.215 nan 8.310 nan 0.000 0.442 76 V N 2.641 122.523 119.914 -0.054 0.000 2.358 76 V HA 0.229 4.351 4.120 0.003 0.000 0.246 76 V C 1.999 178.099 176.094 0.010 0.000 1.047 76 V CA 1.433 63.715 62.300 -0.030 0.000 1.035 76 V CB -1.848 29.970 31.823 -0.007 0.000 0.658 76 V HN 1.028 nan 8.190 nan 0.000 0.452 77 G N -0.883 107.928 108.800 0.018 0.000 2.749 77 G HA2 0.222 4.183 3.960 0.003 0.000 0.242 77 G HA3 0.222 4.183 3.960 0.003 0.000 0.242 77 G C 0.602 175.533 174.900 0.053 0.000 1.364 77 G CA -0.322 44.795 45.100 0.029 0.000 0.888 77 G HN 1.752 nan 8.290 nan 0.000 0.566 78 G N -1.610 107.219 108.800 0.049 0.000 2.598 78 G HA2 0.191 4.152 3.960 0.003 0.000 0.269 78 G HA3 0.191 4.152 3.960 0.003 0.000 0.269 78 G C 1.527 176.463 174.900 0.060 0.000 1.289 78 G CA 2.283 47.419 45.100 0.059 0.000 0.926 78 G HN 2.518 nan 8.290 nan 0.000 0.567 79 A N -1.063 121.793 122.820 0.061 0.000 1.970 79 A HA 0.265 4.587 4.320 0.003 0.000 0.216 79 A C 2.726 180.338 177.584 0.046 0.000 1.170 79 A CA 2.904 54.963 52.037 0.036 0.000 0.645 79 A CB -0.669 18.334 19.000 0.005 0.000 0.816 79 A HN 2.067 nan 8.150 nan 0.000 0.447 80 S N -0.469 115.300 115.700 0.115 0.000 2.461 80 S HA 0.091 4.563 4.470 0.003 0.000 0.228 80 S C 1.907 176.648 174.600 0.235 0.000 1.005 80 S CA 0.906 59.214 58.200 0.180 0.000 0.942 80 S CB -0.706 62.782 63.200 0.480 0.000 0.776 80 S HN 0.579 nan 8.310 nan 0.000 0.514 81 G N 3.055 111.953 108.800 0.164 0.000 2.453 81 G HA2 -0.063 3.898 3.960 0.003 0.000 0.215 81 G HA3 -0.063 3.898 3.960 0.003 0.000 0.215 81 G C -0.724 174.245 174.900 0.116 0.000 1.201 81 G CA 0.827 46.007 45.100 0.133 0.000 0.784 81 G HN 0.513 nan 8.290 nan 0.000 0.545 82 P HA 0.017 nan 4.420 nan 0.000 0.218 82 P C 1.994 179.325 177.300 0.051 0.000 1.149 82 P CA 0.622 63.752 63.100 0.050 0.000 0.817 82 P CB -0.038 31.677 31.700 0.025 0.000 0.785 83 L N -2.547 118.693 121.223 0.029 0.000 2.005 83 L HA -0.107 4.234 4.340 0.003 0.000 0.207 83 L C 2.329 179.219 176.870 0.033 0.000 1.072 83 L CA 1.524 56.344 54.840 -0.034 0.000 0.744 83 L CB -0.940 41.030 42.059 -0.149 0.000 0.895 83 L HN -0.078 nan 8.230 nan 0.000 0.433 84 F N -0.064 120.010 119.950 0.207 0.000 2.259 84 F HA -0.072 4.456 4.527 0.002 0.000 0.298 84 F C 2.491 178.487 175.800 0.326 0.000 1.088 84 F CA 0.749 58.929 58.000 0.301 0.000 1.358 84 F CB -0.652 38.540 39.000 0.321 0.000 1.040 84 F HN 0.057 nan 8.300 nan 0.000 0.505 85 G N -0.381 108.631 108.800 0.353 0.000 2.459 85 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 85 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 85 G C 1.703 176.710 174.900 0.179 0.000 1.183 85 G CA 1.541 46.776 45.100 0.225 0.000 0.776 85 G HN 0.228 nan 8.290 nan 0.000 0.552 86 T N 0.726 115.345 114.554 0.108 0.000 2.720 86 T HA -0.149 4.202 4.350 0.003 0.000 0.268 86 T C 1.899 176.575 174.700 -0.040 0.000 1.037 86 T CA 1.264 63.375 62.100 0.018 0.000 1.144 86 T CB -0.326 68.535 68.868 -0.013 0.000 0.864 86 T HN 0.264 nan 8.240 nan 0.000 0.444 87 F N 1.066 120.933 119.950 -0.138 0.000 2.063 87 F HA -0.183 4.346 4.527 0.003 0.000 0.298 87 F C 1.768 177.370 175.800 -0.330 0.000 1.109 87 F CA 1.526 59.322 58.000 -0.340 0.000 1.212 87 F CB -0.552 38.168 39.000 -0.467 0.000 0.973 87 F HN 0.151 nan 8.300 nan 0.000 0.480 88 F N 0.147 120.113 119.950 0.026 0.000 2.186 88 F HA -0.119 4.409 4.527 0.002 0.000 0.299 88 F C 2.261 177.954 175.800 -0.177 0.000 1.090 88 F CA 1.295 59.254 58.000 -0.068 0.000 1.307 88 F CB -0.486 38.556 39.000 0.069 0.000 1.019 88 F HN -0.046 nan 8.300 nan 0.000 0.489 89 I N -0.333 120.249 120.570 0.020 0.000 2.202 89 I HA -0.257 3.914 4.170 0.003 0.000 0.242 89 I C 2.345 178.382 176.117 -0.135 0.000 1.091 89 I CA 1.002 62.271 61.300 -0.052 0.000 1.368 89 I CB -0.311 37.664 38.000 -0.040 0.000 1.058 89 I HN 0.005 nan 8.210 nan 0.000 0.410 90 R N 0.922 121.293 120.500 -0.215 0.000 2.115 90 R HA -0.001 4.340 4.340 0.003 0.000 0.230 90 R C 2.275 178.379 176.300 -0.328 0.000 1.111 90 R CA 1.343 57.290 56.100 -0.255 0.000 0.976 90 R CB -0.973 29.157 30.300 -0.285 0.000 0.870 90 R HN 0.358 nan 8.270 nan 0.000 0.445 91 A N 1.350 123.875 122.820 -0.492 0.000 1.933 91 A HA -0.020 4.301 4.320 0.003 0.000 0.218 91 A C 2.352 179.803 177.584 -0.222 0.000 1.175 91 A CA 1.656 53.398 52.037 -0.493 0.000 0.628 91 A CB -0.426 18.107 19.000 -0.779 0.000 0.814 91 A HN 0.321 nan 8.150 nan 0.000 0.444 92 A N 0.220 122.957 122.820 -0.138 0.000 1.968 92 A HA -0.148 4.173 4.320 0.003 0.000 0.217 92 A C 2.139 179.690 177.584 -0.055 0.000 1.169 92 A CA 1.464 53.470 52.037 -0.052 0.000 0.638 92 A CB -0.507 18.474 19.000 -0.030 0.000 0.812 92 A HN 0.774 nan 8.150 nan 0.000 0.446 93 Q N -1.016 118.732 119.800 -0.086 0.000 2.432 93 Q HA 0.238 4.579 4.340 0.003 0.000 0.205 93 Q C 1.780 177.739 176.000 -0.069 0.000 0.945 93 Q CA 0.895 56.658 55.803 -0.067 0.000 0.924 93 Q CB -0.275 28.422 28.738 -0.070 0.000 1.016 93 Q HN 0.468 nan 8.270 nan 0.000 0.503 94 A N 1.305 124.068 122.820 -0.095 0.000 1.897 94 A HA -0.059 4.262 4.320 0.003 0.000 0.215 94 A C 2.130 179.689 177.584 -0.042 0.000 1.181 94 A CA 1.612 53.599 52.037 -0.084 0.000 0.620 94 A CB -0.634 18.291 19.000 -0.126 0.000 0.821 94 A HN 0.364 nan 8.150 nan 0.000 0.443 95 T N -1.190 113.346 114.554 -0.031 0.000 2.673 95 T HA 0.154 4.506 4.350 0.003 0.000 0.248 95 T C 0.720 175.432 174.700 0.021 0.000 1.080 95 T CA 1.130 63.236 62.100 0.010 0.000 1.203 95 T CB -0.208 68.680 68.868 0.033 0.000 0.893 95 T HN 0.644 nan 8.240 nan 0.000 0.404 96 Q N -0.916 118.899 119.800 0.026 0.000 0.810 96 Q HA -0.189 4.153 4.340 0.003 0.000 0.292 96 Q C 0.401 176.436 176.000 0.058 0.000 1.066 96 Q CA 0.320 56.145 55.803 0.037 0.000 0.535 96 Q CB -1.411 27.340 28.738 0.022 0.000 4.988 96 Q HN 0.571 nan 8.270 nan 0.000 0.378 97 A N 1.413 124.265 122.820 0.055 0.000 2.626 97 A HA 0.055 4.376 4.320 0.003 0.000 0.238 97 A C 0.067 177.682 177.584 0.053 0.000 1.641 97 A CA 0.425 52.497 52.037 0.059 0.000 1.449 97 A CB -0.530 18.497 19.000 0.045 0.000 0.888 97 A HN 0.209 nan 8.150 nan 0.000 0.628 98 R N -0.701 119.836 120.500 0.061 0.000 2.577 98 R HA 0.287 4.628 4.340 0.003 0.000 0.269 98 R C 0.384 176.723 176.300 0.065 0.000 1.084 98 R CA -0.233 55.903 56.100 0.060 0.000 1.163 98 R CB 0.531 30.871 30.300 0.066 0.000 1.100 98 R HN 0.470 nan 8.270 nan 0.000 0.547 99 Q N -0.530 119.305 119.800 0.059 0.000 2.245 99 Q HA 0.125 4.466 4.340 0.003 0.000 0.250 99 Q C -0.579 175.460 176.000 0.065 0.000 0.830 99 Q CA 0.175 56.013 55.803 0.058 0.000 0.950 99 Q CB 0.821 29.585 28.738 0.043 0.000 1.124 99 Q HN 0.730 nan 8.270 nan 0.000 0.502 100 S N -1.669 114.070 115.700 0.064 0.000 2.615 100 S HA 0.744 5.216 4.470 0.003 0.000 0.269 100 S C -1.372 173.270 174.600 0.069 0.000 1.161 100 S CA -0.962 57.279 58.200 0.069 0.000 0.817 100 S CB 0.888 64.122 63.200 0.056 0.000 1.131 100 S HN 0.050 nan 8.310 nan 0.000 0.467 101 L N 1.699 122.966 121.223 0.073 0.000 2.436 101 L HA 0.643 4.985 4.340 0.003 0.000 0.268 101 L C 0.276 177.186 176.870 0.066 0.000 0.974 101 L CA -0.774 54.111 54.840 0.075 0.000 0.826 101 L CB 2.571 44.688 42.059 0.098 0.000 1.291 101 L HN 1.032 nan 8.230 nan 0.000 0.406 102 T N -1.308 113.283 114.554 0.062 0.000 2.849 102 T HA 0.210 4.561 4.350 0.003 0.000 0.284 102 T C 1.035 175.774 174.700 0.065 0.000 1.004 102 T CA -0.658 61.475 62.100 0.054 0.000 1.021 102 T CB 1.235 70.133 68.868 0.050 0.000 1.013 102 T HN 0.437 nan 8.240 nan 0.000 0.527 103 L N 1.004 122.258 121.223 0.052 0.000 1.997 103 L HA -0.098 4.243 4.340 0.003 0.000 0.216 103 L C 2.684 179.617 176.870 0.105 0.000 1.074 103 L CA 2.560 57.434 54.840 0.057 0.000 0.763 103 L CB -1.556 40.520 42.059 0.027 0.000 0.890 103 L HN 1.036 nan 8.230 nan 0.000 0.434 104 E N -0.296 119.965 120.200 0.101 0.000 2.097 104 E HA -0.266 4.086 4.350 0.003 0.000 0.196 104 E C 1.972 178.680 176.600 0.180 0.000 1.000 104 E CA 2.085 58.577 56.400 0.153 0.000 0.804 104 E CB -0.254 29.510 29.700 0.107 0.000 0.740 104 E HN 0.684 nan 8.360 nan 0.000 0.454 105 E N 0.064 120.336 120.200 0.119 0.000 2.152 105 E HA -0.107 4.245 4.350 0.003 0.000 0.192 105 E C 2.252 178.921 176.600 0.116 0.000 0.983 105 E CA 0.765 57.221 56.400 0.094 0.000 0.818 105 E CB -0.098 29.646 29.700 0.074 0.000 0.758 105 E HN 0.323 nan 8.360 nan 0.000 0.467 106 L N 0.427 121.743 121.223 0.156 0.000 1.989 106 L HA -0.242 4.100 4.340 0.003 0.000 0.211 106 L C 2.609 179.658 176.870 0.297 0.000 1.071 106 L CA 1.538 56.515 54.840 0.228 0.000 0.749 106 L CB -0.495 41.656 42.059 0.153 0.000 0.890 106 L HN 0.232 nan 8.230 nan 0.000 0.431 107 Y N 0.883 121.254 120.300 0.117 0.000 2.069 107 Y HA -0.379 4.172 4.550 0.002 0.000 0.278 107 Y C 2.609 178.590 175.900 0.136 0.000 1.175 107 Y CA 2.026 60.193 58.100 0.113 0.000 1.134 107 Y CB -0.646 37.847 38.460 0.056 0.000 0.965 107 Y HN 0.217 nan 8.280 nan 0.000 0.498 108 Q N -0.317 119.304 119.800 -0.297 0.000 2.096 108 Q HA -0.245 4.097 4.340 0.003 0.000 0.204 108 Q C 2.568 178.421 176.000 -0.245 0.000 0.982 108 Q CA 2.078 57.637 55.803 -0.408 0.000 0.850 108 Q CB -0.301 28.338 28.738 -0.166 0.000 0.901 108 Q HN 0.714 nan 8.270 nan 0.000 0.422 109 M N -0.354 119.191 119.600 -0.092 0.000 2.080 109 M HA -0.211 4.270 4.480 0.003 0.000 0.260 109 M C 1.384 177.538 176.300 -0.242 0.000 1.068 109 M CA 1.738 56.960 55.300 -0.131 0.000 1.109 109 M CB -0.054 32.536 32.600 -0.017 0.000 1.342 109 M HN 0.167 nan 8.290 nan 0.000 0.405 110 F N -0.096 119.787 119.950 -0.110 0.000 2.259 110 F HA -0.063 4.466 4.527 0.002 0.000 0.298 110 F C 2.737 178.490 175.800 -0.079 0.000 1.088 110 F CA 1.391 59.396 58.000 0.008 0.000 1.358 110 F CB -0.435 38.684 39.000 0.198 0.000 1.040 110 F HN 0.192 nan 8.300 nan 0.000 0.505 111 R N 0.578 121.050 120.500 -0.047 0.000 2.081 111 R HA -0.169 4.173 4.340 0.003 0.000 0.235 111 R C 1.526 177.715 176.300 -0.185 0.000 1.131 111 R CA 2.144 58.151 56.100 -0.154 0.000 0.960 111 R CB -0.385 29.640 30.300 -0.458 0.000 0.856 111 R HN 0.154 nan 8.270 nan 0.000 0.436 112 D N -0.561 119.685 120.400 -0.256 0.000 2.103 112 D HA -0.033 4.609 4.640 0.003 0.000 0.199 112 D C 1.761 177.848 176.300 -0.356 0.000 0.978 112 D CA 1.419 55.261 54.000 -0.263 0.000 0.829 112 D CB -0.657 39.991 40.800 -0.252 0.000 0.981 112 D HN 0.441 nan 8.370 nan 0.000 0.464 113 G N 1.054 109.495 108.800 -0.598 0.000 2.599 113 G HA2 -0.316 3.645 3.960 0.003 0.000 0.219 113 G HA3 -0.316 3.645 3.960 0.003 0.000 0.219 113 G C 1.700 176.318 174.900 -0.471 0.000 1.193 113 G CA 1.820 46.341 45.100 -0.965 0.000 0.778 113 G HN 0.413 nan 8.290 nan 0.000 0.589 114 A N 0.459 123.099 122.820 -0.299 0.000 1.930 114 A HA -0.023 4.299 4.320 0.003 0.000 0.217 114 A C 2.120 179.615 177.584 -0.148 0.000 1.175 114 A CA 2.103 53.993 52.037 -0.245 0.000 0.627 114 A CB -0.386 18.594 19.000 -0.033 0.000 0.815 114 A HN 0.303 nan 8.150 nan 0.000 0.443 115 D N -0.153 120.168 120.400 -0.133 0.000 2.117 115 D HA -0.084 4.558 4.640 0.003 0.000 0.197 115 D C 2.121 178.361 176.300 -0.101 0.000 0.987 115 D CA 1.430 55.375 54.000 -0.092 0.000 0.829 115 D CB -0.723 40.022 40.800 -0.091 0.000 0.961 115 D HN 0.408 nan 8.370 nan 0.000 0.460 116 G N 0.968 109.682 108.800 -0.144 0.000 2.491 116 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 116 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 116 G C 1.795 176.636 174.900 -0.099 0.000 1.180 116 G CA 1.429 46.453 45.100 -0.127 0.000 0.774 116 G HN 0.353 nan 8.290 nan 0.000 0.562 117 V N 0.552 120.393 119.914 -0.121 0.000 2.490 117 V HA -0.091 4.031 4.120 0.003 0.000 0.250 117 V C 2.645 178.715 176.094 -0.040 0.000 1.061 117 V CA 1.925 64.175 62.300 -0.082 0.000 1.064 117 V CB -0.330 31.434 31.823 -0.100 0.000 0.670 117 V HN 0.429 nan 8.190 nan 0.000 0.461 118 I N 1.684 122.234 120.570 -0.033 0.000 2.315 118 I HA -0.163 4.009 4.170 0.003 0.000 0.248 118 I C 2.766 178.874 176.117 -0.015 0.000 1.117 118 I CA 1.865 63.161 61.300 -0.007 0.000 1.404 118 I CB -0.426 37.578 38.000 0.006 0.000 1.071 118 I HN 0.585 nan 8.210 nan 0.000 0.419 119 S N 0.345 116.028 115.700 -0.028 0.000 2.425 119 S HA 0.007 4.479 4.470 0.003 0.000 0.225 119 S C 2.176 176.763 174.600 -0.022 0.000 1.024 119 S CA 0.057 58.243 58.200 -0.024 0.000 0.951 119 S CB -0.153 63.030 63.200 -0.029 0.000 0.796 119 S HN 0.261 nan 8.310 nan 0.000 0.498 120 R N 1.262 121.747 120.500 -0.026 0.000 2.070 120 R HA 0.033 4.375 4.340 0.003 0.000 0.233 120 R C 2.514 178.804 176.300 -0.016 0.000 1.137 120 R CA 1.689 57.776 56.100 -0.021 0.000 0.945 120 R CB -1.291 28.994 30.300 -0.025 0.000 0.845 120 R HN 0.599 nan 8.270 nan 0.000 0.430 121 G N -0.124 108.665 108.800 -0.017 0.000 2.744 121 G HA2 -0.084 3.878 3.960 0.003 0.000 0.211 121 G HA3 -0.084 3.878 3.960 0.003 0.000 0.211 121 G C 0.270 175.165 174.900 -0.009 0.000 1.146 121 G CA -0.002 45.089 45.100 -0.015 0.000 0.787 121 G HN 0.145 nan 8.290 nan 0.000 0.534 122 K N -1.022 119.374 120.400 -0.006 0.000 3.209 122 K HA -0.155 4.166 4.320 0.003 0.000 0.289 122 K C 0.591 177.192 176.600 0.002 0.000 1.191 122 K CA 0.645 56.931 56.287 -0.002 0.000 0.851 122 K CB -2.134 30.365 32.500 -0.002 0.000 1.242 122 K HN 0.624 nan 8.250 nan 0.000 0.480 123 A N 1.001 123.824 122.820 0.005 0.000 2.425 123 A HA 0.388 4.710 4.320 0.003 0.000 0.249 123 A C 0.360 177.955 177.584 0.017 0.000 1.084 123 A CA -0.119 51.923 52.037 0.007 0.000 0.781 123 A CB 0.289 19.294 19.000 0.008 0.000 1.019 123 A HN 0.246 nan 8.150 nan 0.000 0.490 124 E N 2.009 122.216 120.200 0.013 0.000 2.232 124 E HA 0.411 4.763 4.350 0.003 0.000 0.264 124 E C -2.704 173.908 176.600 0.019 0.000 0.973 124 E CA -2.261 54.150 56.400 0.018 0.000 0.849 124 E CB 0.385 30.092 29.700 0.012 0.000 1.198 124 E HN 0.358 nan 8.360 nan 0.000 0.407 125 P HA -0.006 nan 4.420 nan 0.000 0.264 125 P C 0.583 177.889 177.300 0.010 0.000 1.193 125 P CA 1.075 64.188 63.100 0.021 0.000 0.763 125 P CB 0.271 31.985 31.700 0.024 0.000 0.810 126 G N 3.039 111.842 108.800 0.004 0.000 2.175 126 G HA2 -0.238 3.724 3.960 0.003 0.000 0.244 126 G HA3 -0.238 3.724 3.960 0.003 0.000 0.244 126 G C 0.831 175.726 174.900 -0.008 0.000 0.982 126 G CA 0.101 45.199 45.100 -0.003 0.000 0.641 126 G HN 0.443 nan 8.290 nan 0.000 0.527 127 D N 0.502 120.897 120.400 -0.008 0.000 2.350 127 D HA 0.080 4.722 4.640 0.003 0.000 0.216 127 D C 1.329 177.611 176.300 -0.030 0.000 0.968 127 D CA 1.240 55.229 54.000 -0.018 0.000 0.894 127 D CB -0.071 40.720 40.800 -0.016 0.000 0.909 127 D HN 0.705 nan 8.370 nan 0.000 0.520 128 K N 0.155 120.538 120.400 -0.029 0.000 3.335 128 K HA -0.161 4.160 4.320 0.003 0.000 0.271 128 K C -0.674 175.891 176.600 -0.058 0.000 1.105 128 K CA 0.647 56.910 56.287 -0.040 0.000 0.799 128 K CB -1.664 30.812 32.500 -0.040 0.000 1.309 128 K HN 0.387 nan 8.250 nan 0.000 0.469 129 T N -2.908 111.615 114.554 -0.052 0.000 2.742 129 T HA 0.520 4.871 4.350 0.003 0.000 0.282 129 T C 1.509 176.169 174.700 -0.067 0.000 1.025 129 T CA -0.362 61.699 62.100 -0.065 0.000 1.020 129 T CB 1.020 69.860 68.868 -0.047 0.000 1.317 129 T HN 0.267 nan 8.240 nan 0.000 0.538 130 M N -0.104 119.446 119.600 -0.083 0.000 2.267 130 M HA 0.024 4.506 4.480 0.003 0.000 0.263 130 M C 1.921 178.188 176.300 -0.056 0.000 1.063 130 M CA 1.556 56.778 55.300 -0.131 0.000 1.090 130 M CB -1.410 31.100 32.600 -0.150 0.000 1.392 130 M HN 0.547 nan 8.290 nan 0.000 0.422 131 C N 1.629 120.990 119.300 0.102 0.000 2.437 131 C HA -0.075 4.387 4.460 0.003 0.000 0.283 131 C C 1.976 177.033 174.990 0.111 0.000 1.424 131 C CA 0.665 59.804 59.018 0.201 0.000 1.782 131 C CB -1.301 26.529 27.740 0.149 0.000 1.833 131 C HN 0.594 nan 8.230 nan 0.000 0.532 132 D N 0.344 120.759 120.400 0.025 0.000 2.363 132 D HA -0.018 4.623 4.640 0.003 0.000 0.220 132 D C 1.827 178.117 176.300 -0.016 0.000 0.994 132 D CA 0.855 54.859 54.000 0.007 0.000 0.890 132 D CB 0.313 41.103 40.800 -0.017 0.000 0.906 132 D HN 0.379 nan 8.370 nan 0.000 0.530 133 V N -1.148 118.728 119.914 -0.063 0.000 2.806 133 V HA -0.015 4.107 4.120 0.003 0.000 0.239 133 V C 1.923 178.001 176.094 -0.027 0.000 1.113 133 V CA 0.100 62.330 62.300 -0.117 0.000 1.137 133 V CB -0.425 31.240 31.823 -0.262 0.000 0.865 133 V HN 0.178 nan 8.190 nan 0.000 0.482 134 W N 0.451 121.784 121.300 0.055 0.000 2.302 134 W HA -0.230 4.431 4.660 0.002 0.000 0.320 134 W C 2.391 178.975 176.519 0.108 0.000 1.241 134 W CA 1.466 58.870 57.345 0.098 0.000 1.264 134 W CB -0.594 28.921 29.460 0.093 0.000 1.154 134 W HN 0.020 nan 8.180 nan 0.000 0.483 135 V N 0.593 120.701 119.914 0.324 0.000 2.261 135 V HA -0.236 3.885 4.120 0.003 0.000 0.246 135 V C -0.521 175.672 176.094 0.166 0.000 1.047 135 V CA 1.980 64.410 62.300 0.218 0.000 1.015 135 V CB -2.140 29.773 31.823 0.149 0.000 0.642 135 V HN 0.002 nan 8.190 nan 0.000 0.446 136 P HA -0.117 nan 4.420 nan 0.000 0.216 136 P C 1.913 179.266 177.300 0.089 0.000 1.150 136 P CA 1.219 64.366 63.100 0.078 0.000 0.837 136 P CB -0.065 31.658 31.700 0.039 0.000 0.786 137 V N -0.553 119.435 119.914 0.124 0.000 2.343 137 V HA -0.189 3.933 4.120 0.003 0.000 0.247 137 V C 2.415 178.604 176.094 0.158 0.000 1.051 137 V CA 1.671 64.043 62.300 0.119 0.000 1.036 137 V CB -1.034 30.893 31.823 0.173 0.000 0.654 137 V HN -0.028 nan 8.190 nan 0.000 0.451 138 V N 0.188 120.257 119.914 0.259 0.000 2.490 138 V HA -0.219 3.903 4.120 0.003 0.000 0.250 138 V C 2.497 178.746 176.094 0.257 0.000 1.061 138 V CA 2.172 64.657 62.300 0.308 0.000 1.064 138 V CB -0.485 31.529 31.823 0.320 0.000 0.670 138 V HN 0.683 nan 8.190 nan 0.000 0.461 139 E N -0.019 120.276 120.200 0.160 0.000 2.158 139 E HA -0.134 4.217 4.350 0.003 0.000 0.191 139 E C 2.308 178.920 176.600 0.020 0.000 0.982 139 E CA 1.407 57.859 56.400 0.086 0.000 0.823 139 E CB -0.357 29.384 29.700 0.069 0.000 0.766 139 E HN 0.445 nan 8.360 nan 0.000 0.468 140 S N -0.194 115.522 115.700 0.027 0.000 2.343 140 S HA -0.122 4.350 4.470 0.003 0.000 0.219 140 S C 1.926 176.504 174.600 -0.037 0.000 1.033 140 S CA 1.426 59.618 58.200 -0.014 0.000 1.014 140 S CB -0.511 62.678 63.200 -0.019 0.000 0.915 140 S HN 0.408 nan 8.310 nan 0.000 0.435 141 L N 1.201 122.421 121.223 -0.005 0.000 2.051 141 L HA -0.182 4.160 4.340 0.003 0.000 0.214 141 L C 2.975 179.765 176.870 -0.133 0.000 1.076 141 L CA 1.914 56.753 54.840 -0.001 0.000 0.758 141 L CB -0.614 41.515 42.059 0.116 0.000 0.890 141 L HN 0.373 nan 8.230 nan 0.000 0.433 142 R N -0.029 120.301 120.500 -0.283 0.000 2.080 142 R HA -0.217 4.124 4.340 0.003 0.000 0.236 142 R C 2.375 178.466 176.300 -0.348 0.000 1.137 142 R CA 1.927 57.611 56.100 -0.692 0.000 0.943 142 R CB -0.202 29.765 30.300 -0.556 0.000 0.846 142 R HN 0.428 nan 8.270 nan 0.000 0.431 143 Q N -0.418 119.269 119.800 -0.188 0.000 2.061 143 Q HA -0.136 4.206 4.340 0.003 0.000 0.204 143 Q C 2.187 178.123 176.000 -0.106 0.000 0.984 143 Q CA 2.176 57.906 55.803 -0.121 0.000 0.846 143 Q CB 0.017 28.710 28.738 -0.075 0.000 0.902 143 Q HN 0.303 nan 8.270 nan 0.000 0.421 144 S N 0.045 115.687 115.700 -0.096 0.000 2.383 144 S HA -0.180 4.292 4.470 0.003 0.000 0.229 144 S C 1.958 176.513 174.600 -0.074 0.000 1.030 144 S CA 1.218 59.374 58.200 -0.073 0.000 1.002 144 S CB -0.285 62.877 63.200 -0.062 0.000 0.829 144 S HN 0.299 nan 8.310 nan 0.000 0.467 145 S N 0.848 116.483 115.700 -0.108 0.000 2.355 145 S HA -0.089 4.382 4.470 0.003 0.000 0.222 145 S C 1.840 176.391 174.600 -0.082 0.000 1.031 145 S CA 0.971 59.116 58.200 -0.092 0.000 0.993 145 S CB -0.279 62.839 63.200 -0.136 0.000 0.859 145 S HN 0.520 nan 8.310 nan 0.000 0.453 146 E N 0.438 120.573 120.200 -0.108 0.000 2.097 146 E HA -0.186 4.165 4.350 0.003 0.000 0.196 146 E C 1.894 178.463 176.600 -0.051 0.000 1.000 146 E CA 1.249 57.603 56.400 -0.076 0.000 0.804 146 E CB -0.095 29.558 29.700 -0.079 0.000 0.740 146 E HN 0.632 nan 8.360 nan 0.000 0.454 147 Q N 0.058 119.828 119.800 -0.051 0.000 2.365 147 Q HA 0.046 4.388 4.340 0.003 0.000 0.203 147 Q C -0.293 175.690 176.000 -0.029 0.000 0.929 147 Q CA -0.157 55.624 55.803 -0.037 0.000 0.948 147 Q CB 0.349 29.064 28.738 -0.037 0.000 1.043 147 Q HN 0.225 nan 8.270 nan 0.000 0.505 148 N N 0.920 119.603 118.700 -0.028 0.000 2.721 148 N HA -0.186 4.556 4.740 0.003 0.000 0.249 148 N C -0.505 174.995 175.510 -0.017 0.000 1.072 148 N CA 0.754 53.793 53.050 -0.019 0.000 0.710 148 N CB -1.631 36.848 38.487 -0.013 0.000 0.993 148 N HN 0.354 nan 8.380 nan 0.000 0.547 149 L N 0.362 121.571 121.223 -0.023 0.000 2.476 149 L HA 0.114 4.456 4.340 0.003 0.000 0.264 149 L C 1.565 178.426 176.870 -0.016 0.000 1.224 149 L CA -0.190 54.637 54.840 -0.022 0.000 0.821 149 L CB 0.315 42.356 42.059 -0.029 0.000 1.101 149 L HN 0.287 nan 8.230 nan 0.000 0.488 150 S N 0.326 116.017 115.700 -0.015 0.000 2.584 150 S HA 0.087 4.558 4.470 0.003 0.000 0.270 150 S C 1.010 175.601 174.600 -0.016 0.000 1.346 150 S CA -0.867 57.327 58.200 -0.011 0.000 1.018 150 S CB 1.335 64.529 63.200 -0.009 0.000 0.899 150 S HN 0.349 nan 8.310 nan 0.000 0.542 151 V N 2.605 122.513 119.914 -0.010 0.000 2.343 151 V HA -0.041 4.080 4.120 0.003 0.000 0.247 151 V C -0.731 175.344 176.094 -0.031 0.000 1.051 151 V CA 1.693 63.984 62.300 -0.016 0.000 1.036 151 V CB -1.712 30.110 31.823 -0.001 0.000 0.654 151 V HN 0.747 nan 8.190 nan 0.000 0.451 152 P HA -0.103 nan 4.420 nan 0.000 0.217 152 P C 1.934 179.212 177.300 -0.037 0.000 1.151 152 P CA 1.509 64.592 63.100 -0.029 0.000 0.828 152 P CB -0.102 31.588 31.700 -0.016 0.000 0.788 153 V N -1.784 118.111 119.914 -0.032 0.000 2.788 153 V HA 0.052 4.173 4.120 0.003 0.000 0.251 153 V C 2.029 178.096 176.094 -0.045 0.000 1.068 153 V CA 1.577 63.856 62.300 -0.034 0.000 1.090 153 V CB -1.422 30.385 31.823 -0.026 0.000 0.710 153 V HN 0.010 nan 8.190 nan 0.000 0.467 154 A N 0.875 123.666 122.820 -0.049 0.000 1.883 154 A HA -0.090 4.232 4.320 0.003 0.000 0.217 154 A C 2.187 179.718 177.584 -0.088 0.000 1.186 154 A CA 2.345 54.345 52.037 -0.062 0.000 0.624 154 A CB -0.687 18.278 19.000 -0.057 0.000 0.822 154 A HN 0.613 nan 8.150 nan 0.000 0.444 155 L N -1.313 119.850 121.223 -0.100 0.000 2.156 155 L HA -0.102 4.239 4.340 0.003 0.000 0.208 155 L C 2.541 179.349 176.870 -0.102 0.000 1.095 155 L CA 1.275 56.034 54.840 -0.136 0.000 0.770 155 L CB -0.426 41.542 42.059 -0.151 0.000 0.914 155 L HN 0.500 nan 8.230 nan 0.000 0.439 156 E N 0.405 120.561 120.200 -0.072 0.000 2.077 156 E HA -0.236 4.116 4.350 0.003 0.000 0.193 156 E C 2.228 178.795 176.600 -0.054 0.000 0.989 156 E CA 1.245 57.612 56.400 -0.054 0.000 0.800 156 E CB 0.028 29.703 29.700 -0.041 0.000 0.746 156 E HN 0.482 nan 8.360 nan 0.000 0.452 157 A N 0.691 123.478 122.820 -0.056 0.000 1.970 157 A HA 0.039 4.361 4.320 0.003 0.000 0.216 157 A C 2.281 179.830 177.584 -0.058 0.000 1.170 157 A CA 1.276 53.283 52.037 -0.051 0.000 0.645 157 A CB -0.418 18.555 19.000 -0.046 0.000 0.816 157 A HN 0.347 nan 8.150 nan 0.000 0.447 158 A N -0.514 122.258 122.820 -0.079 0.000 1.902 158 A HA -0.110 4.212 4.320 0.003 0.000 0.217 158 A C 2.475 180.011 177.584 -0.080 0.000 1.181 158 A CA 2.140 54.123 52.037 -0.090 0.000 0.623 158 A CB -0.909 17.998 19.000 -0.155 0.000 0.818 158 A HN 0.576 nan 8.150 nan 0.000 0.443 159 S N -0.679 114.973 115.700 -0.081 0.000 2.368 159 S HA -0.151 4.321 4.470 0.003 0.000 0.225 159 S C 2.338 176.908 174.600 -0.051 0.000 1.030 159 S CA 2.035 60.198 58.200 -0.062 0.000 0.999 159 S CB -0.441 62.728 63.200 -0.052 0.000 0.844 159 S HN 0.644 nan 8.310 nan 0.000 0.459 160 S N 0.020 115.693 115.700 -0.046 0.000 2.387 160 S HA 0.017 4.488 4.470 0.003 0.000 0.226 160 S C 1.771 176.348 174.600 -0.040 0.000 1.026 160 S CA 0.985 59.162 58.200 -0.039 0.000 0.972 160 S CB -0.509 62.671 63.200 -0.033 0.000 0.814 160 S HN 0.505 nan 8.310 nan 0.000 0.477 161 I N 2.167 122.713 120.570 -0.040 0.000 2.179 161 I HA -0.103 4.068 4.170 0.003 0.000 0.242 161 I C 2.716 178.807 176.117 -0.044 0.000 1.088 161 I CA 1.257 62.536 61.300 -0.035 0.000 1.357 161 I CB -0.644 37.340 38.000 -0.027 0.000 1.051 161 I HN 0.379 nan 8.210 nan 0.000 0.409 162 A N -0.244 122.542 122.820 -0.056 0.000 1.948 162 A HA -0.306 4.016 4.320 0.003 0.000 0.220 162 A C 2.228 179.757 177.584 -0.092 0.000 1.177 162 A CA 2.176 54.163 52.037 -0.084 0.000 0.636 162 A CB -0.736 18.204 19.000 -0.100 0.000 0.815 162 A HN 0.515 nan 8.150 nan 0.000 0.449 163 E N -0.474 119.681 120.200 -0.075 0.000 2.051 163 E HA -0.111 4.240 4.350 0.003 0.000 0.192 163 E C 2.339 178.902 176.600 -0.061 0.000 0.991 163 E CA 1.405 57.761 56.400 -0.073 0.000 0.799 163 E CB -0.128 29.541 29.700 -0.052 0.000 0.748 163 E HN 0.594 nan 8.360 nan 0.000 0.449 164 S N 0.354 116.025 115.700 -0.047 0.000 2.402 164 S HA -0.097 4.374 4.470 0.003 0.000 0.229 164 S C 1.993 176.569 174.600 -0.040 0.000 1.021 164 S CA 0.796 58.974 58.200 -0.038 0.000 0.974 164 S CB -0.054 63.128 63.200 -0.029 0.000 0.800 164 S HN 0.361 nan 8.310 nan 0.000 0.484 165 A N 1.682 124.473 122.820 -0.047 0.000 1.898 165 A HA 0.199 4.520 4.320 0.003 0.000 0.216 165 A C 2.341 179.888 177.584 -0.062 0.000 1.181 165 A CA 1.535 53.544 52.037 -0.047 0.000 0.620 165 A CB -1.088 17.884 19.000 -0.046 0.000 0.819 165 A HN 0.487 nan 8.150 nan 0.000 0.442 166 A N -0.873 121.896 122.820 -0.085 0.000 1.851 166 A HA -0.259 4.062 4.320 0.003 0.000 0.216 166 A C 2.203 179.748 177.584 -0.064 0.000 1.195 166 A CA 1.841 53.821 52.037 -0.096 0.000 0.622 166 A CB -0.797 18.120 19.000 -0.137 0.000 0.831 166 A HN 0.570 nan 8.150 nan 0.000 0.444 167 Q N 0.355 120.124 119.800 -0.052 0.000 2.173 167 Q HA -0.242 4.099 4.340 0.003 0.000 0.208 167 Q C 2.234 178.217 176.000 -0.030 0.000 0.989 167 Q CA 2.509 58.292 55.803 -0.032 0.000 0.872 167 Q CB -0.294 28.428 28.738 -0.026 0.000 0.909 167 Q HN 0.796 nan 8.270 nan 0.000 0.420 168 S N -0.636 115.045 115.700 -0.032 0.000 2.469 168 S HA -0.130 4.342 4.470 0.003 0.000 0.238 168 S C 1.857 176.442 174.600 -0.025 0.000 0.998 168 S CA 1.538 59.722 58.200 -0.026 0.000 0.957 168 S CB -0.712 62.474 63.200 -0.023 0.000 0.764 168 S HN 0.577 nan 8.310 nan 0.000 0.514 169 T N 0.103 114.638 114.554 -0.031 0.000 3.023 169 T HA 0.179 4.531 4.350 0.003 0.000 0.266 169 T C 1.693 176.381 174.700 -0.021 0.000 1.093 169 T CA 0.635 62.717 62.100 -0.029 0.000 1.129 169 T CB -0.812 68.032 68.868 -0.041 0.000 0.899 169 T HN 0.444 nan 8.240 nan 0.000 0.491 170 I N 1.462 122.019 120.570 -0.021 0.000 2.236 170 I HA -0.190 3.982 4.170 0.003 0.000 0.249 170 I C 2.752 178.854 176.117 -0.024 0.000 1.102 170 I CA 1.500 62.788 61.300 -0.021 0.000 1.365 170 I CB -0.486 37.495 38.000 -0.031 0.000 1.051 170 I HN 0.304 nan 8.210 nan 0.000 0.420 171 T N 0.577 115.117 114.554 -0.022 0.000 3.057 171 T HA 0.196 4.548 4.350 0.003 0.000 0.254 171 T C 0.808 175.501 174.700 -0.013 0.000 1.094 171 T CA 0.011 62.098 62.100 -0.021 0.000 1.088 171 T CB 0.052 68.908 68.868 -0.020 0.000 0.934 171 T HN 0.078 nan 8.240 nan 0.000 0.497 172 M N 2.031 121.624 119.600 -0.011 0.000 2.233 172 M HA 0.288 4.770 4.480 0.003 0.000 0.350 172 M C 0.188 176.486 176.300 -0.003 0.000 1.176 172 M CA -0.117 55.178 55.300 -0.008 0.000 1.150 172 M CB 0.521 33.113 32.600 -0.013 0.000 1.530 172 M HN -0.004 nan 8.290 nan 0.000 0.459 173 Q N 1.958 121.757 119.800 -0.002 0.000 2.296 173 Q HA 0.454 4.796 4.340 0.003 0.000 0.262 173 Q C -0.651 175.342 176.000 -0.012 0.000 0.981 173 Q CA -0.479 55.324 55.803 -0.000 0.000 0.905 173 Q CB 1.104 29.843 28.738 0.003 0.000 1.186 173 Q HN 0.811 nan 8.270 nan 0.000 0.399 174 A N 4.386 127.193 122.820 -0.022 0.000 2.462 174 A HA 0.147 4.468 4.320 0.003 0.000 0.243 174 A C 0.198 177.755 177.584 -0.045 0.000 1.076 174 A CA 0.018 52.028 52.037 -0.046 0.000 0.773 174 A CB 0.389 19.343 19.000 -0.076 0.000 1.010 174 A HN 1.046 nan 8.150 nan 0.000 0.493 175 R N 0.122 120.594 120.500 -0.047 0.000 2.487 175 R HA 0.165 4.507 4.340 0.003 0.000 0.272 175 R C -0.308 175.962 176.300 -0.050 0.000 0.928 175 R CA 0.128 56.207 56.100 -0.036 0.000 1.077 175 R CB 0.513 30.802 30.300 -0.019 0.000 1.265 175 R HN 0.583 nan 8.270 nan 0.000 0.537 176 K N 0.034 120.388 120.400 -0.077 0.000 2.480 176 K HA 0.519 4.840 4.320 0.003 0.000 0.258 176 K C -0.019 176.489 176.600 -0.155 0.000 0.990 176 K CA -0.140 56.092 56.287 -0.092 0.000 0.857 176 K CB 2.158 34.622 32.500 -0.061 0.000 1.384 176 K HN 0.163 nan 8.250 nan 0.000 0.446 177 G N 0.890 109.585 108.800 -0.175 0.000 2.782 177 G HA2 -0.300 3.662 3.960 0.003 0.000 0.228 177 G HA3 -0.300 3.662 3.960 0.003 0.000 0.228 177 G C 0.575 175.193 174.900 -0.471 0.000 1.372 177 G CA 0.441 45.404 45.100 -0.228 0.000 0.862 177 G HN 0.694 nan 8.290 nan 0.000 0.547 178 R N -0.035 120.213 120.500 -0.420 0.000 2.096 178 R HA 0.055 4.396 4.340 0.003 0.000 0.235 178 R C 3.091 179.053 176.300 -0.563 0.000 1.127 178 R CA 2.472 58.224 56.100 -0.581 0.000 0.968 178 R CB -0.617 29.595 30.300 -0.147 0.000 0.861 178 R HN 1.140 nan 8.270 nan 0.000 0.440 179 A N 0.371 123.000 122.820 -0.318 0.000 2.019 179 A HA -0.158 4.163 4.320 0.003 0.000 0.219 179 A C 2.036 179.502 177.584 -0.197 0.000 1.164 179 A CA 1.713 53.630 52.037 -0.200 0.000 0.644 179 A CB -0.550 18.369 19.000 -0.135 0.000 0.805 179 A HN 0.594 nan 8.150 nan 0.000 0.449 180 S N -1.140 114.381 115.700 -0.297 0.000 2.474 180 S HA -0.155 4.316 4.470 0.003 0.000 0.235 180 S C 1.593 176.150 174.600 -0.070 0.000 0.997 180 S CA 1.044 59.136 58.200 -0.181 0.000 0.949 180 S CB -0.942 62.155 63.200 -0.171 0.000 0.766 180 S HN 0.713 nan 8.310 nan 0.000 0.517 181 Y N 1.366 121.659 120.300 -0.012 0.000 2.516 181 Y HA 0.258 4.810 4.550 0.002 0.000 0.291 181 Y C 1.948 177.842 175.900 -0.010 0.000 1.131 181 Y CA -0.006 58.088 58.100 -0.010 0.000 1.281 181 Y CB -0.266 38.187 38.460 -0.011 0.000 1.013 181 Y HN 0.257 nan 8.280 nan 0.000 0.554 182 L N -0.537 120.742 121.223 0.093 0.000 2.558 182 L HA 0.220 4.561 4.340 0.003 0.000 0.225 182 L C 1.677 178.572 176.870 0.041 0.000 1.128 182 L CA 0.443 55.316 54.840 0.054 0.000 0.868 182 L CB -1.099 40.969 42.059 0.015 0.000 1.006 182 L HN 0.421 nan 8.230 nan 0.000 0.454 183 G N 1.549 110.373 108.800 0.039 0.000 2.583 183 G HA2 -0.379 3.582 3.960 0.003 0.000 0.292 183 G HA3 -0.379 3.582 3.960 0.003 0.000 0.292 183 G C 0.641 175.557 174.900 0.025 0.000 1.203 183 G CA 0.560 45.679 45.100 0.031 0.000 0.987 183 G HN 0.400 nan 8.290 nan 0.000 0.554 184 E N 0.986 121.202 120.200 0.027 0.000 2.418 184 E HA -0.026 4.326 4.350 0.003 0.000 0.197 184 E C 2.629 179.255 176.600 0.043 0.000 1.026 184 E CA 0.577 56.994 56.400 0.029 0.000 0.862 184 E CB -0.060 29.654 29.700 0.023 0.000 0.799 184 E HN 0.492 nan 8.360 nan 0.000 0.518 185 R N 0.387 120.915 120.500 0.047 0.000 2.235 185 R HA -0.057 4.284 4.340 0.003 0.000 0.213 185 R C 2.449 178.809 176.300 0.099 0.000 1.059 185 R CA 1.206 57.346 56.100 0.067 0.000 0.997 185 R CB -0.144 30.179 30.300 0.040 0.000 0.884 185 R HN 0.096 nan 8.270 nan 0.000 0.462 186 S N 0.689 116.429 115.700 0.066 0.000 2.481 186 S HA 0.015 4.487 4.470 0.003 0.000 0.231 186 S C 1.012 175.696 174.600 0.139 0.000 0.996 186 S CA 0.124 58.370 58.200 0.078 0.000 0.942 186 S CB -0.264 62.941 63.200 0.009 0.000 0.768 186 S HN 0.120 nan 8.310 nan 0.000 0.520 187 I N 2.318 122.946 120.570 0.097 0.000 2.618 187 I HA 0.394 4.566 4.170 0.003 0.000 0.284 187 I C 1.525 177.648 176.117 0.009 0.000 1.146 187 I CA 0.877 62.206 61.300 0.049 0.000 1.425 187 I CB 0.347 38.359 38.000 0.019 0.000 1.383 187 I HN 0.463 nan 8.210 nan 0.000 0.562 188 G N 4.454 113.203 108.800 -0.086 0.000 2.179 188 G HA2 -0.164 3.798 3.960 0.003 0.000 0.220 188 G HA3 -0.164 3.798 3.960 0.003 0.000 0.220 188 G C -0.008 174.579 174.900 -0.523 0.000 0.990 188 G CA -0.632 44.296 45.100 -0.287 0.000 0.646 188 G HN 0.695 nan 8.290 nan 0.000 0.517 189 H N -0.109 118.952 119.070 -0.015 0.000 2.759 189 H HA 0.454 5.012 4.556 0.004 0.000 0.354 189 H C -0.255 175.053 175.328 -0.034 0.000 1.074 189 H CA -0.566 55.469 56.048 -0.022 0.000 1.226 189 H CB 1.678 31.424 29.762 -0.026 0.000 1.648 189 H HN 0.354 nan 8.280 nan 0.000 0.529 190 Q N 1.980 121.823 119.800 0.071 0.000 2.304 190 Q HA 0.046 4.387 4.340 0.003 0.000 0.260 190 Q C -0.542 175.445 176.000 -0.022 0.000 0.965 190 Q CA -0.430 55.378 55.803 0.009 0.000 0.898 190 Q CB 0.730 29.469 28.738 0.003 0.000 1.196 190 Q HN 0.521 nan 8.270 nan 0.000 0.402 191 D N 4.899 125.271 120.400 -0.045 0.000 2.450 191 D HA 0.015 4.657 4.640 0.003 0.000 0.247 191 D C -1.838 174.401 176.300 -0.102 0.000 1.162 191 D CA -1.391 52.561 54.000 -0.080 0.000 0.879 191 D CB 1.194 41.942 40.800 -0.088 0.000 1.163 191 D HN 0.371 nan 8.370 nan 0.000 0.472 192 P HA -0.043 nan 4.420 nan 0.000 0.215 192 P C 1.339 178.571 177.300 -0.114 0.000 1.157 192 P CA 1.221 64.254 63.100 -0.111 0.000 0.863 192 P CB 0.039 31.635 31.700 -0.173 0.000 0.787 193 G N 0.090 108.711 108.800 -0.298 0.000 2.422 193 G HA2 -0.245 3.716 3.960 0.003 0.000 0.218 193 G HA3 -0.245 3.716 3.960 0.003 0.000 0.218 193 G C 1.680 176.602 174.900 0.036 0.000 1.146 193 G CA 0.974 46.013 45.100 -0.103 0.000 0.769 193 G HN 0.332 nan 8.290 nan 0.000 0.547 194 A N 0.284 123.057 122.820 -0.079 0.000 1.972 194 A HA 0.000 4.322 4.320 0.003 0.000 0.219 194 A C 2.518 180.017 177.584 -0.140 0.000 1.169 194 A CA 2.370 54.330 52.037 -0.127 0.000 0.635 194 A CB -0.802 18.123 19.000 -0.124 0.000 0.810 194 A HN 0.298 nan 8.150 nan 0.000 0.446 195 T N -0.073 114.409 114.554 -0.120 0.000 2.777 195 T HA -0.100 4.251 4.350 0.003 0.000 0.266 195 T C 2.247 176.780 174.700 -0.278 0.000 1.040 195 T CA 1.602 63.543 62.100 -0.264 0.000 1.141 195 T CB -0.300 68.448 68.868 -0.201 0.000 0.868 195 T HN 0.480 nan 8.240 nan 0.000 0.444 196 S N 0.985 116.782 115.700 0.162 0.000 2.370 196 S HA -0.105 4.367 4.470 0.003 0.000 0.226 196 S C 2.347 177.127 174.600 0.300 0.000 1.033 196 S CA 0.980 59.484 58.200 0.506 0.000 1.011 196 S CB -0.548 63.066 63.200 0.690 0.000 0.852 196 S HN 0.302 nan 8.310 nan 0.000 0.457 197 V N 2.368 122.339 119.914 0.094 0.000 2.287 197 V HA -0.245 3.877 4.120 0.003 0.000 0.248 197 V C 2.305 178.296 176.094 -0.172 0.000 1.053 197 V CA 2.105 64.278 62.300 -0.212 0.000 1.027 197 V CB -0.700 30.663 31.823 -0.765 0.000 0.646 197 V HN 0.521 nan 8.190 nan 0.000 0.447 198 M N -0.486 118.990 119.600 -0.208 0.000 2.073 198 M HA -0.246 4.236 4.480 0.003 0.000 0.258 198 M C 2.197 178.440 176.300 -0.094 0.000 1.070 198 M CA 2.363 57.543 55.300 -0.200 0.000 1.103 198 M CB -0.322 32.094 32.600 -0.307 0.000 1.321 198 M HN 0.305 nan 8.290 nan 0.000 0.405 199 F N 0.666 120.585 119.950 -0.052 0.000 2.095 199 F HA -0.245 4.283 4.527 0.002 0.000 0.298 199 F C 2.385 178.119 175.800 -0.109 0.000 1.104 199 F CA 1.665 59.571 58.000 -0.157 0.000 1.232 199 F CB -1.167 37.593 39.000 -0.400 0.000 0.987 199 F HN 0.217 nan 8.300 nan 0.000 0.475 200 M N -1.259 118.459 119.600 0.195 0.000 2.108 200 M HA -0.270 4.212 4.480 0.003 0.000 0.261 200 M C 2.125 178.692 176.300 0.445 0.000 1.066 200 M CA 1.471 56.990 55.300 0.366 0.000 1.107 200 M CB -0.415 32.462 32.600 0.462 0.000 1.356 200 M HN 0.070 nan 8.290 nan 0.000 0.406 201 M N -0.271 119.456 119.600 0.211 0.000 2.200 201 M HA -0.131 4.351 4.480 0.003 0.000 0.265 201 M C 1.991 178.313 176.300 0.038 0.000 1.066 201 M CA 1.668 57.017 55.300 0.081 0.000 1.127 201 M CB -1.276 31.317 32.600 -0.011 0.000 1.379 201 M HN 0.333 nan 8.290 nan 0.000 0.420 202 Q N -0.639 119.200 119.800 0.066 0.000 2.124 202 Q HA -0.087 4.254 4.340 0.003 0.000 0.202 202 Q C 1.936 177.975 176.000 0.064 0.000 0.977 202 Q CA 1.057 56.891 55.803 0.051 0.000 0.850 202 Q CB -0.080 28.706 28.738 0.079 0.000 0.901 202 Q HN 0.404 nan 8.270 nan 0.000 0.429 203 M N -0.125 119.556 119.600 0.134 0.000 2.419 203 M HA -0.047 4.435 4.480 0.003 0.000 0.264 203 M C 1.979 178.402 176.300 0.206 0.000 1.082 203 M CA 0.929 56.343 55.300 0.190 0.000 1.119 203 M CB -0.546 32.202 32.600 0.246 0.000 1.398 203 M HN 0.284 nan 8.290 nan 0.000 0.453 204 L N -0.042 121.189 121.223 0.012 0.000 2.068 204 L HA -0.087 4.254 4.340 0.003 0.000 0.204 204 L C 2.547 179.325 176.870 -0.153 0.000 1.076 204 L CA 1.024 55.656 54.840 -0.346 0.000 0.753 204 L CB -0.377 41.274 42.059 -0.680 0.000 0.910 204 L HN 0.248 nan 8.230 nan 0.000 0.439 205 A N 0.072 122.833 122.820 -0.099 0.000 1.873 205 A HA -0.273 4.049 4.320 0.003 0.000 0.218 205 A C 2.053 179.622 177.584 -0.024 0.000 1.193 205 A CA 1.761 53.760 52.037 -0.063 0.000 0.629 205 A CB -0.853 18.117 19.000 -0.049 0.000 0.826 205 A HN 0.356 nan 8.150 nan 0.000 0.447 206 L N -0.396 120.829 121.223 0.003 0.000 1.990 206 L HA -0.212 4.129 4.340 0.003 0.000 0.213 206 L C 3.029 179.922 176.870 0.038 0.000 1.072 206 L CA 2.155 57.009 54.840 0.023 0.000 0.755 206 L CB -1.257 40.823 42.059 0.035 0.000 0.889 206 L HN 0.437 nan 8.230 nan 0.000 0.432 207 A N -1.195 121.664 122.820 0.066 0.000 1.978 207 A HA -0.131 4.191 4.320 0.003 0.000 0.220 207 A C 2.344 179.962 177.584 0.056 0.000 1.170 207 A CA 1.831 53.925 52.037 0.094 0.000 0.636 207 A CB -0.744 18.367 19.000 0.185 0.000 0.810 207 A HN 0.430 nan 8.150 nan 0.000 0.448 208 A N -1.084 121.745 122.820 0.015 0.000 2.132 208 A HA 0.162 4.484 4.320 0.003 0.000 0.213 208 A C 1.206 178.794 177.584 0.006 0.000 1.154 208 A CA 0.140 52.180 52.037 0.004 0.000 0.753 208 A CB -0.089 18.893 19.000 -0.030 0.000 0.826 208 A HN 0.409 nan 8.150 nan 0.000 0.469 209 K N 1.167 121.571 120.400 0.006 0.000 2.382 209 K HA 0.267 4.588 4.320 0.003 0.000 0.275 209 K C -0.330 176.279 176.600 0.014 0.000 1.009 209 K CA 0.539 56.830 56.287 0.006 0.000 0.970 209 K CB 0.302 32.805 32.500 0.005 0.000 0.934 209 K HN 0.441 nan 8.250 nan 0.000 0.479 210 E N 0.000 120.207 120.200 0.011 0.000 2.725 210 E HA 0.000 4.352 4.350 0.003 0.000 0.291 210 E CA 0.000 56.409 56.400 0.015 0.000 0.976 210 E CB 0.000 29.712 29.700 0.020 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440