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 1i1n_1_A DATA FIRST_RESID 2 DATA SEQUENCE WKSGGASHSE LIHNLRKNGI IKTDKVFEVM LATDRSHYAK CNPYMDSPQS DATA SEQUENCE IGFQATISAP HMHAYALELL FDQLHEGAKA LDVGSGSGIL TACFARMVGC DATA SEQUENCE TGKVIGIDHI KELVDDSVNN VRKDDPTLLS SGRVQLVVGD GRMGYAEEAP DATA SEQUENCE YDAIHVGAAA PVVPQALIDQ LKPGGRLILP VGPAGGNQML EQYDKLQDGS DATA SEQUENCE IKMKPLMGVI YVPLTDKEKQ WSRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.521 176.519 0.004 0.000 1.175 2 W CA 0.000 57.346 57.345 0.001 0.000 1.226 2 W CB 0.000 29.461 29.460 0.001 0.000 1.126 3 K N 1.333 121.954 120.400 0.368 0.000 2.426 3 K HA 0.445 4.816 4.320 0.083 0.000 0.254 3 K C 0.156 176.568 176.600 -0.313 0.000 0.936 3 K CA 0.356 56.687 56.287 0.072 0.000 0.801 3 K CB 2.164 34.676 32.500 0.020 0.000 1.139 3 K HN 0.498 nan 8.250 nan 0.000 0.424 4 S N 2.046 117.632 115.700 -0.190 0.000 2.891 4 S HA 0.222 4.742 4.470 0.083 0.000 0.247 4 S C 1.017 175.561 174.600 -0.093 0.000 1.063 4 S CA 0.025 58.059 58.200 -0.278 0.000 0.857 4 S CB -0.275 62.813 63.200 -0.187 0.000 0.800 4 S HN 0.597 nan 8.310 nan 0.000 0.540 5 G N 0.758 109.560 108.800 0.003 0.000 2.594 5 G HA2 0.518 4.528 3.960 0.083 0.000 0.243 5 G HA3 0.518 4.528 3.960 0.083 0.000 0.243 5 G C 0.079 174.993 174.900 0.024 0.000 1.229 5 G CA 0.056 45.178 45.100 0.036 0.000 0.843 5 G HN 0.779 nan 8.290 nan 0.000 0.578 6 G N -1.786 107.045 108.800 0.052 0.000 2.798 6 G HA2 0.620 4.630 3.960 0.083 0.000 0.286 6 G HA3 0.620 4.630 3.960 0.083 0.000 0.286 6 G C 0.329 175.274 174.900 0.076 0.000 1.389 6 G CA 0.301 45.416 45.100 0.025 0.000 0.894 6 G HN 1.141 nan 8.290 nan 0.000 0.488 7 A N -0.878 121.959 122.820 0.028 0.000 2.275 7 A HA 0.585 4.955 4.320 0.083 0.000 0.212 7 A C 1.116 178.719 177.584 0.030 0.000 1.201 7 A CA 1.222 53.301 52.037 0.069 0.000 0.843 7 A CB -0.416 18.602 19.000 0.030 0.000 0.873 7 A HN 1.711 nan 8.150 nan 0.000 0.492 8 S N -3.102 112.472 115.700 -0.210 0.000 2.638 8 S HA 0.432 4.952 4.470 0.083 0.000 0.274 8 S C 0.325 174.289 174.600 -1.060 0.000 1.157 8 S CA -0.099 57.720 58.200 -0.636 0.000 0.826 8 S CB 0.631 63.646 63.200 -0.309 0.000 1.139 8 S HN 0.290 nan 8.310 nan 0.000 0.474 9 H N 1.342 119.525 119.070 -1.477 0.000 2.353 9 H HA 0.026 4.631 4.556 0.082 0.000 0.300 9 H C 2.240 177.385 175.328 -0.305 0.000 1.090 9 H CA 2.662 58.232 56.048 -0.797 0.000 1.327 9 H CB -0.343 29.202 29.762 -0.362 0.000 1.383 9 H HN 0.598 nan 8.280 nan 0.000 0.508 10 S N -0.510 115.046 115.700 -0.240 0.000 2.370 10 S HA -0.234 4.286 4.470 0.083 0.000 0.226 10 S C 2.172 176.760 174.600 -0.020 0.000 1.033 10 S CA 1.717 59.870 58.200 -0.079 0.000 1.011 10 S CB -0.368 62.807 63.200 -0.042 0.000 0.852 10 S HN 0.691 nan 8.310 nan 0.000 0.457 11 E N 0.024 120.141 120.200 -0.138 0.000 2.058 11 E HA -0.190 4.210 4.350 0.083 0.000 0.194 11 E C 2.133 178.696 176.600 -0.063 0.000 0.997 11 E CA 1.467 57.810 56.400 -0.095 0.000 0.801 11 E CB -0.372 29.262 29.700 -0.110 0.000 0.746 11 E HN 0.485 nan 8.360 nan 0.000 0.450 12 L N 1.011 122.158 121.223 -0.127 0.000 1.990 12 L HA -0.214 4.176 4.340 0.083 0.000 0.213 12 L C 2.188 178.988 176.870 -0.117 0.000 1.072 12 L CA 1.724 56.502 54.840 -0.104 0.000 0.755 12 L CB -0.513 41.498 42.059 -0.080 0.000 0.889 12 L HN 0.269 nan 8.230 nan 0.000 0.432 13 I N -0.628 119.817 120.570 -0.207 0.000 2.286 13 I HA -0.264 3.956 4.170 0.083 0.000 0.248 13 I C 2.538 178.670 176.117 0.024 0.000 1.115 13 I CA 1.428 62.619 61.300 -0.181 0.000 1.392 13 I CB -1.736 36.015 38.000 -0.415 0.000 1.065 13 I HN 0.409 nan 8.210 nan 0.000 0.418 14 H N 0.974 120.068 119.070 0.041 0.000 2.389 14 H HA -0.065 4.543 4.556 0.086 0.000 0.299 14 H C 2.054 177.381 175.328 -0.002 0.000 1.081 14 H CA 1.380 57.504 56.048 0.127 0.000 1.345 14 H CB -0.095 29.705 29.762 0.063 0.000 1.393 14 H HN 0.279 nan 8.280 nan 0.000 0.520 15 N N 0.203 118.927 118.700 0.039 0.000 2.120 15 N HA -0.105 4.685 4.740 0.083 0.000 0.188 15 N C 1.878 177.296 175.510 -0.153 0.000 1.024 15 N CA 0.709 53.701 53.050 -0.098 0.000 0.852 15 N CB -0.304 38.091 38.487 -0.153 0.000 1.003 15 N HN 0.318 nan 8.380 nan 0.000 0.424 16 L N 0.510 121.673 121.223 -0.100 0.000 2.083 16 L HA -0.108 4.282 4.340 0.083 0.000 0.209 16 L C 2.594 179.434 176.870 -0.049 0.000 1.083 16 L CA 1.009 55.794 54.840 -0.091 0.000 0.752 16 L CB -0.252 41.778 42.059 -0.049 0.000 0.899 16 L HN 0.171 nan 8.230 nan 0.000 0.433 17 R N 1.207 121.702 120.500 -0.008 0.000 2.073 17 R HA -0.176 4.214 4.340 0.083 0.000 0.229 17 R C 2.408 178.659 176.300 -0.082 0.000 1.120 17 R CA 1.585 57.658 56.100 -0.044 0.000 0.967 17 R CB -0.031 30.176 30.300 -0.154 0.000 0.862 17 R HN 0.391 nan 8.270 nan 0.000 0.436 18 K N -0.504 119.844 120.400 -0.087 0.000 2.209 18 K HA -0.060 4.310 4.320 0.083 0.000 0.204 18 K C 1.002 177.547 176.600 -0.092 0.000 1.048 18 K CA 1.571 57.806 56.287 -0.087 0.000 0.940 18 K CB -0.106 32.345 32.500 -0.081 0.000 0.729 18 K HN 0.110 nan 8.250 nan 0.000 0.451 19 N N 0.558 119.174 118.700 -0.139 0.000 2.383 19 N HA 0.042 4.832 4.740 0.083 0.000 0.192 19 N C 0.646 176.160 175.510 0.007 0.000 1.141 19 N CA 0.945 53.920 53.050 -0.125 0.000 0.851 19 N CB 0.915 39.183 38.487 -0.365 0.000 0.976 19 N HN 0.590 nan 8.380 nan 0.000 0.465 20 G N 0.807 109.608 108.800 0.002 0.000 2.148 20 G HA2 -0.246 3.764 3.960 0.083 0.000 0.254 20 G HA3 -0.246 3.764 3.960 0.083 0.000 0.254 20 G C 0.911 175.864 174.900 0.088 0.000 0.981 20 G CA 0.127 45.254 45.100 0.044 0.000 0.670 20 G HN 0.273 nan 8.290 nan 0.000 0.528 21 I N 0.210 120.822 120.570 0.071 0.000 2.333 21 I HA 0.186 4.406 4.170 0.083 0.000 0.246 21 I C 1.764 177.942 176.117 0.101 0.000 1.106 21 I CA 0.777 62.139 61.300 0.103 0.000 1.411 21 I CB -0.571 37.426 38.000 -0.005 0.000 1.082 21 I HN 0.245 nan 8.210 nan 0.000 0.420 22 I N 1.323 121.935 120.570 0.070 0.000 2.331 22 I HA 0.102 4.322 4.170 0.083 0.000 0.292 22 I C 1.148 177.308 176.117 0.072 0.000 0.998 22 I CA -0.030 61.330 61.300 0.099 0.000 1.267 22 I CB 1.345 39.432 38.000 0.145 0.000 1.386 22 I HN 0.019 nan 8.210 nan 0.000 0.476 23 K N 2.731 123.180 120.400 0.081 0.000 2.365 23 K HA 0.113 4.483 4.320 0.083 0.000 0.195 23 K C 0.498 177.103 176.600 0.008 0.000 1.079 23 K CA 0.387 56.693 56.287 0.031 0.000 0.979 23 K CB 0.588 33.103 32.500 0.025 0.000 0.929 23 K HN 0.738 nan 8.250 nan 0.000 0.523 24 T N -1.189 113.400 114.554 0.059 0.000 2.918 24 T HA 0.221 4.621 4.350 0.083 0.000 0.286 24 T C 0.400 175.193 174.700 0.155 0.000 1.026 24 T CA -0.868 61.275 62.100 0.071 0.000 1.031 24 T CB 1.843 70.762 68.868 0.085 0.000 1.046 24 T HN -0.178 nan 8.240 nan 0.000 0.479 25 D N 0.613 121.093 120.400 0.134 0.000 2.117 25 D HA -0.101 4.589 4.640 0.083 0.000 0.197 25 D C 1.803 178.247 176.300 0.240 0.000 0.987 25 D CA 1.184 55.283 54.000 0.165 0.000 0.829 25 D CB -0.007 40.858 40.800 0.108 0.000 0.961 25 D HN 0.729 nan 8.370 nan 0.000 0.460 26 K N 0.948 121.503 120.400 0.259 0.000 2.026 26 K HA -0.118 4.252 4.320 0.083 0.000 0.208 26 K C 2.038 178.741 176.600 0.171 0.000 1.048 26 K CA 0.946 57.355 56.287 0.203 0.000 0.929 26 K CB -0.008 32.609 32.500 0.194 0.000 0.713 26 K HN -0.089 nan 8.250 nan 0.000 0.439 27 V N 1.135 121.195 119.914 0.245 0.000 2.427 27 V HA -0.207 3.963 4.120 0.083 0.000 0.248 27 V C 2.040 178.222 176.094 0.147 0.000 1.051 27 V CA 1.712 64.122 62.300 0.183 0.000 1.048 27 V CB -0.622 31.342 31.823 0.235 0.000 0.666 27 V HN 0.343 nan 8.190 nan 0.000 0.456 28 F N 1.403 121.376 119.950 0.038 0.000 2.102 28 F HA -0.162 4.412 4.527 0.080 0.000 0.298 28 F C 2.465 178.253 175.800 -0.020 0.000 1.105 28 F CA 1.902 59.890 58.000 -0.021 0.000 1.239 28 F CB -0.185 38.784 39.000 -0.052 0.000 0.991 28 F HN 0.124 nan 8.300 nan 0.000 0.474 29 E N 0.171 120.373 120.200 0.002 0.000 2.072 29 E HA -0.141 4.259 4.350 0.083 0.000 0.191 29 E C 2.580 179.121 176.600 -0.099 0.000 0.985 29 E CA 1.354 57.702 56.400 -0.086 0.000 0.801 29 E CB -0.935 28.793 29.700 0.047 0.000 0.750 29 E HN 0.350 nan 8.360 nan 0.000 0.452 30 V N 1.360 121.249 119.914 -0.041 0.000 2.295 30 V HA -0.263 3.907 4.120 0.083 0.000 0.246 30 V C 2.444 178.509 176.094 -0.047 0.000 1.049 30 V CA 1.768 64.049 62.300 -0.032 0.000 1.024 30 V CB -0.451 31.368 31.823 -0.007 0.000 0.648 30 V HN 0.251 nan 8.190 nan 0.000 0.447 31 M N -1.084 118.474 119.600 -0.070 0.000 2.175 31 M HA -0.143 4.387 4.480 0.083 0.000 0.264 31 M C 2.169 178.471 176.300 0.005 0.000 1.063 31 M CA 1.605 56.878 55.300 -0.045 0.000 1.119 31 M CB -0.415 32.143 32.600 -0.070 0.000 1.377 31 M HN 0.325 nan 8.290 nan 0.000 0.415 32 L N 0.544 121.643 121.223 -0.205 0.000 2.131 32 L HA -0.044 4.346 4.340 0.083 0.000 0.210 32 L C 2.325 179.227 176.870 0.054 0.000 1.092 32 L CA 1.702 56.439 54.840 -0.172 0.000 0.759 32 L CB -0.557 41.215 42.059 -0.478 0.000 0.903 32 L HN 0.195 nan 8.230 nan 0.000 0.435 33 A N -2.355 120.463 122.820 -0.004 0.000 2.238 33 A HA 0.110 4.480 4.320 0.083 0.000 0.208 33 A C 0.942 178.540 177.584 0.024 0.000 1.177 33 A CA 0.800 52.845 52.037 0.013 0.000 0.804 33 A CB -0.563 18.433 19.000 -0.006 0.000 0.823 33 A HN 0.384 nan 8.150 nan 0.000 0.482 34 T N 1.405 115.978 114.554 0.032 0.000 3.253 34 T HA 0.160 4.560 4.350 0.083 0.000 0.391 34 T C -0.765 173.846 174.700 -0.149 0.000 1.527 34 T CA -0.531 61.572 62.100 0.006 0.000 1.268 34 T CB 0.350 69.183 68.868 -0.057 0.000 1.126 34 T HN 0.292 nan 8.240 nan 0.000 0.620 35 D N 1.859 122.103 120.400 -0.260 0.000 2.434 35 D HA 0.037 4.727 4.640 0.083 0.000 0.252 35 D C 1.202 177.382 176.300 -0.199 0.000 1.185 35 D CA 0.001 53.595 54.000 -0.677 0.000 0.886 35 D CB 0.800 41.378 40.800 -0.369 0.000 1.148 35 D HN 0.355 nan 8.370 nan 0.000 0.483 36 R N 1.499 121.929 120.500 -0.116 0.000 2.237 36 R HA -0.111 4.279 4.340 0.083 0.000 0.219 36 R C 2.191 178.482 176.300 -0.015 0.000 1.080 36 R CA 0.972 57.141 56.100 0.116 0.000 0.995 36 R CB 0.015 30.426 30.300 0.184 0.000 0.875 36 R HN 0.463 nan 8.270 nan 0.000 0.462 37 S N 0.065 115.657 115.700 -0.179 0.000 2.442 37 S HA -0.156 4.364 4.470 0.083 0.000 0.236 37 S C 1.440 175.868 174.600 -0.287 0.000 1.007 37 S CA 0.894 58.915 58.200 -0.298 0.000 0.965 37 S CB -0.286 62.736 63.200 -0.297 0.000 0.773 37 S HN 0.408 nan 8.310 nan 0.000 0.504 38 H N -0.566 118.420 119.070 -0.139 0.000 2.535 38 H HA 0.175 4.781 4.556 0.082 0.000 0.273 38 H C 0.609 175.588 175.328 -0.582 0.000 0.983 38 H CA 0.958 56.775 56.048 -0.385 0.000 1.238 38 H CB -0.109 29.312 29.762 -0.569 0.000 1.412 38 H HN 0.638 nan 8.280 nan 0.000 0.562 39 Y N -0.631 119.671 120.300 0.003 0.000 2.426 39 Y HA 0.518 5.121 4.550 0.088 0.000 0.249 39 Y C 0.900 176.774 175.900 -0.042 0.000 1.103 39 Y CA -0.035 58.052 58.100 -0.022 0.000 1.256 39 Y CB 1.089 39.530 38.460 -0.031 0.000 1.208 39 Y HN 0.010 nan 8.280 nan 0.000 0.519 40 A N 0.318 123.165 122.820 0.046 0.000 2.357 40 A HA 0.442 4.812 4.320 0.083 0.000 0.295 40 A C 0.433 177.971 177.584 -0.076 0.000 1.121 40 A CA -0.705 51.324 52.037 -0.015 0.000 0.742 40 A CB 1.134 20.117 19.000 -0.029 0.000 1.181 40 A HN 0.250 nan 8.150 nan 0.000 0.454 41 K N 0.550 120.911 120.400 -0.064 0.000 2.097 41 K HA -0.029 4.341 4.320 0.083 0.000 0.205 41 K C 0.051 176.598 176.600 -0.089 0.000 1.050 41 K CA 1.185 57.427 56.287 -0.076 0.000 0.938 41 K CB -0.089 32.376 32.500 -0.059 0.000 0.718 41 K HN 0.734 nan 8.250 nan 0.000 0.442 42 C N 1.427 120.677 119.300 -0.083 0.000 2.507 42 C HA 0.301 4.811 4.460 0.083 0.000 0.319 42 C C -0.263 174.668 174.990 -0.098 0.000 1.208 42 C CA -1.385 57.583 59.018 -0.083 0.000 1.619 42 C CB 1.000 28.706 27.740 -0.057 0.000 2.230 42 C HN 0.529 nan 8.230 nan 0.000 0.492 43 N N 1.802 120.439 118.700 -0.106 0.000 2.686 43 N HA -0.143 4.647 4.740 0.083 0.000 0.261 43 N C -1.612 173.804 175.510 -0.158 0.000 1.001 43 N CA 0.619 53.607 53.050 -0.103 0.000 0.764 43 N CB -0.643 37.816 38.487 -0.046 0.000 0.898 43 N HN 0.673 nan 8.380 nan 0.000 0.544 44 P HA -0.136 nan 4.420 nan 0.000 0.222 44 P C 0.546 177.657 177.300 -0.316 0.000 1.147 44 P CA 1.383 64.237 63.100 -0.411 0.000 0.790 44 P CB 0.000 31.287 31.700 -0.689 0.000 0.780 45 Y N -1.463 118.861 120.300 0.039 0.000 2.524 45 Y HA 0.398 4.997 4.550 0.082 0.000 0.266 45 Y C 1.468 177.379 175.900 0.018 0.000 1.180 45 Y CA -0.969 57.155 58.100 0.041 0.000 1.244 45 Y CB -0.833 37.649 38.460 0.037 0.000 1.125 45 Y HN -0.054 nan 8.280 nan 0.000 0.524 46 M N 0.994 120.653 119.600 0.097 0.000 2.211 46 M HA 0.109 4.639 4.480 0.083 0.000 0.356 46 M C -0.191 176.145 176.300 0.060 0.000 1.216 46 M CA -0.164 55.177 55.300 0.070 0.000 1.134 46 M CB 0.698 33.319 32.600 0.035 0.000 1.564 46 M HN 0.052 nan 8.290 nan 0.000 0.463 47 D N 3.294 123.738 120.400 0.073 0.000 2.845 47 D HA 0.211 4.901 4.640 0.083 0.000 0.235 47 D C -1.281 175.082 176.300 0.104 0.000 1.158 47 D CA 0.065 54.116 54.000 0.085 0.000 0.990 47 D CB 0.064 40.936 40.800 0.120 0.000 1.094 47 D HN 0.563 nan 8.370 nan 0.000 0.486 48 S N 0.141 115.856 115.700 0.024 0.000 2.587 48 S HA 0.635 5.155 4.470 0.083 0.000 0.269 48 S C -3.053 171.512 174.600 -0.058 0.000 1.154 48 S CA -1.523 56.682 58.200 0.008 0.000 0.824 48 S CB 1.526 64.751 63.200 0.043 0.000 1.118 48 S HN -0.079 nan 8.310 nan 0.000 0.462 49 P HA 0.391 nan 4.420 nan 0.000 0.271 49 P C -1.067 176.209 177.300 -0.041 0.000 1.218 49 P CA -0.131 62.921 63.100 -0.079 0.000 0.780 49 P CB 0.343 31.998 31.700 -0.074 0.000 0.901 50 Q N 0.446 120.226 119.800 -0.035 0.000 2.375 50 Q HA 0.350 4.740 4.340 0.083 0.000 0.271 50 Q C -0.340 175.649 176.000 -0.018 0.000 1.074 50 Q CA -0.672 55.116 55.803 -0.025 0.000 0.808 50 Q CB 2.008 30.729 28.738 -0.030 0.000 1.327 50 Q HN 0.333 nan 8.270 nan 0.000 0.441 51 S N 1.482 117.170 115.700 -0.021 0.000 2.562 51 S HA 0.286 4.806 4.470 0.083 0.000 0.281 51 S C 0.842 175.426 174.600 -0.028 0.000 1.333 51 S CA -0.279 57.907 58.200 -0.024 0.000 1.052 51 S CB -0.009 63.169 63.200 -0.036 0.000 0.884 51 S HN 0.588 nan 8.310 nan 0.000 0.506 52 I N 1.712 122.271 120.570 -0.019 0.000 3.947 52 I HA 0.581 4.801 4.170 0.083 0.000 0.327 52 I C 0.692 176.797 176.117 -0.020 0.000 1.519 52 I CA -0.330 60.969 61.300 -0.003 0.000 1.122 52 I CB -0.415 37.608 38.000 0.037 0.000 1.146 52 I HN 0.857 nan 8.210 nan 0.000 0.442 53 G N 1.549 110.270 108.800 -0.131 0.000 2.795 53 G HA2 -0.224 3.786 3.960 0.083 0.000 0.664 53 G HA3 -0.224 3.786 3.960 0.083 0.000 0.664 53 G C -0.150 174.519 174.900 -0.386 0.000 1.381 53 G CA -0.316 44.537 45.100 -0.412 0.000 0.853 53 G HN 0.508 nan 8.290 nan 0.000 0.545 54 F N -1.078 118.457 119.950 -0.692 0.000 3.084 54 F HA -0.260 4.316 4.527 0.083 0.000 0.286 54 F C 1.658 177.318 175.800 -0.233 0.000 0.855 54 F CA 1.892 59.296 58.000 -0.993 0.000 1.091 54 F CB -2.059 36.376 39.000 -0.942 0.000 1.177 54 F HN 1.107 nan 8.300 nan 0.000 0.542 55 Q N -3.193 116.620 119.800 0.021 0.000 2.494 55 Q HA -0.200 4.190 4.340 0.083 0.000 0.266 55 Q C 0.406 176.466 176.000 0.101 0.000 1.053 55 Q CA 0.950 56.825 55.803 0.121 0.000 1.029 55 Q CB -1.584 27.290 28.738 0.227 0.000 1.423 55 Q HN 0.861 nan 8.270 nan 0.000 0.516 56 A N 0.392 123.253 122.820 0.068 0.000 2.350 56 A HA 0.888 5.258 4.320 0.083 0.000 0.318 56 A C 0.235 177.845 177.584 0.043 0.000 1.132 56 A CA 0.301 52.382 52.037 0.073 0.000 0.811 56 A CB 1.653 20.703 19.000 0.084 0.000 1.313 56 A HN 0.294 nan 8.150 nan 0.000 0.454 57 T N -1.417 113.161 114.554 0.041 0.000 2.916 57 T HA 0.551 4.951 4.350 0.083 0.000 0.305 57 T C -0.504 174.210 174.700 0.024 0.000 1.119 57 T CA -0.349 61.763 62.100 0.020 0.000 1.008 57 T CB 0.884 69.754 68.868 0.004 0.000 1.129 57 T HN 0.992 nan 8.240 nan 0.000 0.480 58 I N 2.626 123.208 120.570 0.020 0.000 2.471 58 I HA 0.367 4.587 4.170 0.083 0.000 0.286 58 I C 0.452 176.555 176.117 -0.023 0.000 1.079 58 I CA -0.178 61.148 61.300 0.044 0.000 1.398 58 I CB 0.775 38.813 38.000 0.064 0.000 1.403 58 I HN 0.817 nan 8.210 nan 0.000 0.530 59 S N 5.734 121.398 115.700 -0.059 0.000 2.580 59 S HA 0.308 4.829 4.470 0.083 0.000 0.266 59 S C 0.333 174.642 174.600 -0.485 0.000 1.354 59 S CA -0.400 57.620 58.200 -0.299 0.000 1.008 59 S CB 0.914 63.884 63.200 -0.384 0.000 0.898 59 S HN 0.815 nan 8.310 nan 0.000 0.555 60 A N 2.352 124.860 122.820 -0.521 0.000 2.445 60 A HA 0.322 4.692 4.320 0.083 0.000 0.242 60 A C -1.409 175.741 177.584 -0.723 0.000 1.075 60 A CA -1.132 50.575 52.037 -0.550 0.000 0.777 60 A CB -0.539 18.044 19.000 -0.694 0.000 1.013 60 A HN 0.548 nan 8.150 nan 0.000 0.493 61 P HA -0.256 nan 4.420 nan 0.000 0.216 61 P C 1.184 178.298 177.300 -0.311 0.000 1.154 61 P CA 2.076 65.028 63.100 -0.247 0.000 0.865 61 P CB -0.240 31.420 31.700 -0.067 0.000 0.789 62 H N -2.164 116.739 119.070 -0.278 0.000 2.456 62 H HA -0.013 4.590 4.556 0.080 0.000 0.296 62 H C 1.485 176.412 175.328 -0.668 0.000 1.079 62 H CA 1.105 56.866 56.048 -0.479 0.000 1.322 62 H CB -0.948 28.550 29.762 -0.440 0.000 1.388 62 H HN 0.087 nan 8.280 nan 0.000 0.538 63 M N 1.206 120.429 119.600 -0.629 0.000 2.254 63 M HA -0.048 4.482 4.480 0.083 0.000 0.265 63 M C 1.866 178.127 176.300 -0.066 0.000 1.066 63 M CA 1.086 56.240 55.300 -0.244 0.000 1.123 63 M CB -1.079 31.311 32.600 -0.349 0.000 1.388 63 M HN 0.484 nan 8.290 nan 0.000 0.425 64 H N -0.229 118.755 119.070 -0.143 0.000 2.363 64 H HA 0.043 4.646 4.556 0.078 0.000 0.301 64 H C 2.136 177.441 175.328 -0.038 0.000 1.074 64 H CA 1.028 57.012 56.048 -0.106 0.000 1.354 64 H CB 0.169 29.841 29.762 -0.150 0.000 1.397 64 H HN 0.419 nan 8.280 nan 0.000 0.516 65 A N 0.919 123.760 122.820 0.035 0.000 1.877 65 A HA -0.210 4.160 4.320 0.083 0.000 0.216 65 A C 1.775 179.449 177.584 0.150 0.000 1.186 65 A CA 1.442 53.503 52.037 0.040 0.000 0.620 65 A CB -0.838 18.126 19.000 -0.060 0.000 0.822 65 A HN 0.364 nan 8.150 nan 0.000 0.443 66 Y N -0.014 120.382 120.300 0.161 0.000 2.128 66 Y HA -0.133 4.465 4.550 0.081 0.000 0.284 66 Y C 2.982 178.997 175.900 0.192 0.000 1.154 66 Y CA 0.401 58.604 58.100 0.171 0.000 1.149 66 Y CB -1.247 37.323 38.460 0.184 0.000 0.976 66 Y HN 0.329 nan 8.280 nan 0.000 0.505 67 A N 0.058 123.104 122.820 0.378 0.000 1.902 67 A HA -0.151 4.219 4.320 0.083 0.000 0.217 67 A C 2.364 180.118 177.584 0.283 0.000 1.181 67 A CA 1.670 53.913 52.037 0.342 0.000 0.623 67 A CB -1.151 18.005 19.000 0.259 0.000 0.818 67 A HN 0.458 nan 8.150 nan 0.000 0.443 68 L N -0.644 120.732 121.223 0.255 0.000 2.056 68 L HA -0.156 4.234 4.340 0.083 0.000 0.207 68 L C 2.614 179.623 176.870 0.230 0.000 1.078 68 L CA 1.217 56.188 54.840 0.219 0.000 0.749 68 L CB -0.502 41.671 42.059 0.189 0.000 0.901 68 L HN 0.352 nan 8.230 nan 0.000 0.433 69 E N 0.185 120.540 120.200 0.258 0.000 2.107 69 E HA -0.136 4.264 4.350 0.083 0.000 0.191 69 E C 2.352 179.094 176.600 0.237 0.000 0.982 69 E CA 0.982 57.544 56.400 0.270 0.000 0.809 69 E CB -0.150 29.685 29.700 0.226 0.000 0.756 69 E HN 0.497 nan 8.360 nan 0.000 0.459 70 L N 0.138 121.489 121.223 0.214 0.000 2.201 70 L HA -0.083 4.307 4.340 0.083 0.000 0.212 70 L C 2.026 178.989 176.870 0.154 0.000 1.105 70 L CA 0.690 55.633 54.840 0.172 0.000 0.775 70 L CB -0.087 42.080 42.059 0.179 0.000 0.913 70 L HN 0.041 nan 8.230 nan 0.000 0.440 71 L N -1.914 119.394 121.223 0.141 0.000 2.769 71 L HA 0.031 4.421 4.340 0.083 0.000 0.240 71 L C 1.777 178.683 176.870 0.059 0.000 1.163 71 L CA -0.359 54.514 54.840 0.055 0.000 0.962 71 L CB -0.054 41.960 42.059 -0.075 0.000 1.258 71 L HN 0.079 nan 8.230 nan 0.000 0.513 72 F N 1.836 121.790 119.950 0.007 0.000 2.045 72 F HA -0.365 4.199 4.527 0.061 0.000 0.297 72 F C 2.100 177.916 175.800 0.026 0.000 1.114 72 F CA 2.221 60.230 58.000 0.015 0.000 1.207 72 F CB 0.069 39.093 39.000 0.039 0.000 0.964 72 F HN 0.241 nan 8.300 nan 0.000 0.486 73 D N -0.638 119.985 120.400 0.371 0.000 2.219 73 D HA -0.142 4.548 4.640 0.083 0.000 0.205 73 D C 2.119 178.557 176.300 0.230 0.000 0.970 73 D CA 1.098 55.270 54.000 0.287 0.000 0.851 73 D CB -0.334 40.611 40.800 0.241 0.000 0.943 73 D HN 0.421 nan 8.370 nan 0.000 0.488 74 Q N -0.043 119.827 119.800 0.116 0.000 2.311 74 Q HA 0.130 4.520 4.340 0.083 0.000 0.203 74 Q C 1.155 177.013 176.000 -0.237 0.000 0.954 74 Q CA 0.311 56.141 55.803 0.045 0.000 0.885 74 Q CB 0.076 28.814 28.738 -0.002 0.000 0.963 74 Q HN 0.249 nan 8.270 nan 0.000 0.471 75 L N 2.625 123.690 121.223 -0.263 0.000 2.998 75 L HA 0.144 4.534 4.340 0.083 0.000 0.234 75 L C 0.147 176.805 176.870 -0.354 0.000 1.350 75 L CA -0.578 54.028 54.840 -0.390 0.000 1.202 75 L CB -0.670 41.147 42.059 -0.403 0.000 1.583 75 L HN 0.344 nan 8.230 nan 0.000 0.456 76 H N -1.458 117.519 119.070 -0.155 0.000 2.505 76 H HA 0.259 4.861 4.556 0.077 0.000 0.358 76 H C -0.191 175.082 175.328 -0.091 0.000 1.304 76 H CA -1.002 54.968 56.048 -0.130 0.000 1.393 76 H CB 0.855 30.575 29.762 -0.070 0.000 1.591 76 H HN 0.003 nan 8.280 nan 0.000 0.595 77 E N 0.033 120.290 120.200 0.095 0.000 2.558 77 E HA 0.126 4.526 4.350 0.083 0.000 0.255 77 E C 1.075 177.736 176.600 0.102 0.000 0.968 77 E CA 1.469 57.900 56.400 0.052 0.000 0.939 77 E CB -0.451 29.278 29.700 0.049 0.000 0.921 77 E HN 0.926 nan 8.360 nan 0.000 0.477 78 G N 2.540 111.354 108.800 0.024 0.000 2.176 78 G HA2 -0.276 3.734 3.960 0.083 0.000 0.253 78 G HA3 -0.276 3.734 3.960 0.083 0.000 0.253 78 G C 0.500 175.398 174.900 -0.003 0.000 0.979 78 G CA 0.228 45.348 45.100 0.033 0.000 0.641 78 G HN 0.970 nan 8.290 nan 0.000 0.530 79 A N -0.211 122.519 122.820 -0.151 0.000 2.386 79 A HA 0.627 4.997 4.320 0.083 0.000 0.246 79 A C 0.551 178.067 177.584 -0.114 0.000 1.089 79 A CA 1.090 52.961 52.037 -0.276 0.000 0.790 79 A CB 0.423 18.976 19.000 -0.746 0.000 1.042 79 A HN 0.830 nan 8.150 nan 0.000 0.497 80 K N 0.061 120.432 120.400 -0.048 0.000 2.323 80 K HA 0.627 4.997 4.320 0.083 0.000 0.259 80 K C -0.768 175.933 176.600 0.169 0.000 0.947 80 K CA -0.260 56.069 56.287 0.071 0.000 0.819 80 K CB 1.452 33.985 32.500 0.055 0.000 1.109 80 K HN 0.915 nan 8.250 nan 0.000 0.429 81 A N 3.693 126.628 122.820 0.192 0.000 2.454 81 A HA 0.699 5.069 4.320 0.083 0.000 0.302 81 A C -1.942 175.669 177.584 0.045 0.000 1.079 81 A CA -0.813 51.288 52.037 0.106 0.000 0.731 81 A CB 1.465 20.428 19.000 -0.061 0.000 1.299 81 A HN 0.623 nan 8.150 nan 0.000 0.413 82 L N 1.077 122.181 121.223 -0.199 0.000 2.381 82 L HA 0.681 5.072 4.340 0.083 0.000 0.274 82 L C -1.371 175.485 176.870 -0.023 0.000 0.988 82 L CA -0.153 54.469 54.840 -0.362 0.000 0.824 82 L CB 1.914 43.358 42.059 -1.026 0.000 1.263 82 L HN 0.672 nan 8.230 nan 0.000 0.410 83 D N 4.037 124.440 120.400 0.005 0.000 2.460 83 D HA 0.340 5.030 4.640 0.083 0.000 0.232 83 D C -1.060 175.222 176.300 -0.030 0.000 1.079 83 D CA -0.169 53.860 54.000 0.049 0.000 0.864 83 D CB 1.200 41.918 40.800 -0.136 0.000 1.048 83 D HN 0.286 nan 8.370 nan 0.000 0.523 84 V N 3.348 123.248 119.914 -0.023 0.000 2.488 84 V HA 0.550 4.720 4.120 0.083 0.000 0.277 84 V C 1.346 177.396 176.094 -0.072 0.000 1.046 84 V CA 0.206 62.458 62.300 -0.080 0.000 0.986 84 V CB 0.931 32.689 31.823 -0.109 0.000 0.989 84 V HN 0.882 nan 8.190 nan 0.000 0.475 85 G N 4.224 112.968 108.800 -0.093 0.000 2.341 85 G HA2 -0.229 3.781 3.960 0.083 0.000 0.278 85 G HA3 -0.229 3.781 3.960 0.083 0.000 0.278 85 G C 0.789 175.668 174.900 -0.035 0.000 1.111 85 G CA 0.344 45.396 45.100 -0.080 0.000 0.982 85 G HN 1.156 nan 8.290 nan 0.000 0.502 86 S N -0.713 114.950 115.700 -0.062 0.000 2.442 86 S HA 0.226 4.746 4.470 0.083 0.000 0.236 86 S C 2.834 177.398 174.600 -0.060 0.000 1.007 86 S CA 1.343 59.495 58.200 -0.079 0.000 0.965 86 S CB -0.323 62.813 63.200 -0.107 0.000 0.773 86 S HN 2.513 nan 8.310 nan 0.000 0.504 87 G N 2.272 111.051 108.800 -0.035 0.000 2.692 87 G HA2 -0.488 3.522 3.960 0.083 0.000 0.339 87 G HA3 -0.488 3.522 3.960 0.083 0.000 0.339 87 G C 1.332 176.228 174.900 -0.007 0.000 1.226 87 G CA 2.292 47.385 45.100 -0.012 0.000 0.979 87 G HN 1.425 nan 8.290 nan 0.000 0.549 88 S N 0.734 116.447 115.700 0.021 0.000 2.447 88 S HA 0.298 4.818 4.470 0.083 0.000 0.233 88 S C 2.518 177.198 174.600 0.133 0.000 1.006 88 S CA 1.716 59.968 58.200 0.087 0.000 0.957 88 S CB -0.182 63.099 63.200 0.134 0.000 0.773 88 S HN 2.835 nan 8.310 nan 0.000 0.507 89 G N 0.991 109.782 108.800 -0.014 0.000 2.176 89 G HA2 -0.284 3.726 3.960 0.083 0.000 0.253 89 G HA3 -0.284 3.726 3.960 0.083 0.000 0.253 89 G C 0.536 175.267 174.900 -0.283 0.000 0.979 89 G CA 0.280 45.343 45.100 -0.061 0.000 0.641 89 G HN 0.582 nan 8.290 nan 0.000 0.530 90 I N -0.253 119.971 120.570 -0.577 0.000 2.226 90 I HA -0.078 4.142 4.170 0.083 0.000 0.245 90 I C 2.464 178.076 176.117 -0.841 0.000 1.100 90 I CA 2.008 62.605 61.300 -1.171 0.000 1.374 90 I CB -0.019 37.320 38.000 -1.102 0.000 1.057 90 I HN 0.299 nan 8.210 nan 0.000 0.413 91 L N 0.251 121.002 121.223 -0.787 0.000 2.217 91 L HA -0.125 4.265 4.340 0.083 0.000 0.211 91 L C 2.331 178.676 176.870 -0.876 0.000 1.107 91 L CA 1.873 56.185 54.840 -0.880 0.000 0.783 91 L CB -0.707 40.792 42.059 -0.932 0.000 0.919 91 L HN 0.207 nan 8.230 nan 0.000 0.442 92 T N -0.492 113.699 114.554 -0.604 0.000 2.746 92 T HA -0.140 4.260 4.350 0.083 0.000 0.267 92 T C 1.925 176.484 174.700 -0.236 0.000 1.039 92 T CA 1.262 63.129 62.100 -0.389 0.000 1.142 92 T CB -0.459 68.274 68.868 -0.225 0.000 0.866 92 T HN 0.474 nan 8.240 nan 0.000 0.444 93 A N 0.665 123.334 122.820 -0.250 0.000 1.898 93 A HA -0.102 4.268 4.320 0.083 0.000 0.216 93 A C 2.709 180.216 177.584 -0.129 0.000 1.181 93 A CA 1.381 53.333 52.037 -0.143 0.000 0.620 93 A CB -1.340 17.590 19.000 -0.117 0.000 0.819 93 A HN 0.621 nan 8.150 nan 0.000 0.442 94 C N -1.375 117.792 119.300 -0.221 0.000 2.413 94 C HA -0.101 4.409 4.460 0.083 0.000 0.276 94 C C 2.427 177.463 174.990 0.077 0.000 1.236 94 C CA 0.782 59.734 59.018 -0.110 0.000 1.735 94 C CB -1.632 25.999 27.740 -0.182 0.000 2.031 94 C HN 0.618 nan 8.230 nan 0.000 0.474 95 F N 1.723 121.583 119.950 -0.150 0.000 2.126 95 F HA -0.107 4.473 4.527 0.088 0.000 0.299 95 F C 2.554 178.293 175.800 -0.101 0.000 1.096 95 F CA 1.131 59.057 58.000 -0.123 0.000 1.255 95 F CB -1.600 37.330 39.000 -0.117 0.000 0.997 95 F HN 0.217 nan 8.300 nan 0.000 0.479 96 A N 0.143 123.028 122.820 0.109 0.000 1.902 96 A HA -0.199 4.171 4.320 0.083 0.000 0.217 96 A C 2.401 179.991 177.584 0.010 0.000 1.181 96 A CA 1.486 53.547 52.037 0.039 0.000 0.623 96 A CB -0.641 18.368 19.000 0.015 0.000 0.818 96 A HN 0.308 nan 8.150 nan 0.000 0.443 97 R N -1.256 119.247 120.500 0.005 0.000 2.115 97 R HA -0.024 4.366 4.340 0.083 0.000 0.230 97 R C 2.143 178.427 176.300 -0.026 0.000 1.111 97 R CA 1.310 57.404 56.100 -0.010 0.000 0.976 97 R CB -0.299 29.993 30.300 -0.013 0.000 0.870 97 R HN 0.441 nan 8.270 nan 0.000 0.445 98 M N 0.472 120.054 119.600 -0.030 0.000 2.099 98 M HA -0.101 4.429 4.480 0.083 0.000 0.262 98 M C 2.353 178.582 176.300 -0.119 0.000 1.067 98 M CA 1.449 56.692 55.300 -0.094 0.000 1.124 98 M CB -0.678 31.845 32.600 -0.128 0.000 1.353 98 M HN 0.106 nan 8.290 nan 0.000 0.410 99 V N -1.767 118.086 119.914 -0.103 0.000 3.510 99 V HA 0.349 4.519 4.120 0.083 0.000 0.270 99 V C 1.065 177.126 176.094 -0.056 0.000 1.201 99 V CA 0.360 62.594 62.300 -0.109 0.000 1.166 99 V CB -1.821 29.931 31.823 -0.119 0.000 0.825 99 V HN 0.594 nan 8.190 nan 0.000 0.484 100 G N -0.516 108.261 108.800 -0.039 0.000 2.752 100 G HA2 -0.271 3.739 3.960 0.083 0.000 0.234 100 G HA3 -0.271 3.739 3.960 0.083 0.000 0.234 100 G C 0.534 175.428 174.900 -0.010 0.000 1.367 100 G CA -0.183 44.906 45.100 -0.020 0.000 0.879 100 G HN 0.581 nan 8.290 nan 0.000 0.563 101 C N -0.354 118.943 119.300 -0.004 0.000 2.411 101 C HA 0.016 4.526 4.460 0.083 0.000 0.279 101 C C 3.115 178.106 174.990 0.002 0.000 1.288 101 C CA 2.501 61.518 59.018 -0.001 0.000 1.764 101 C CB -1.593 26.147 27.740 0.001 0.000 1.974 101 C HN 1.264 nan 8.230 nan 0.000 0.498 102 T N -2.003 112.552 114.554 0.003 0.000 3.107 102 T HA 0.309 4.709 4.350 0.083 0.000 0.249 102 T C 0.770 175.474 174.700 0.006 0.000 1.096 102 T CA 0.631 62.736 62.100 0.007 0.000 1.012 102 T CB 0.008 68.884 68.868 0.012 0.000 0.977 102 T HN 0.472 nan 8.240 nan 0.000 0.527 103 G N 0.506 109.304 108.800 -0.003 0.000 2.488 103 G HA2 0.656 4.666 3.960 0.083 0.000 0.318 103 G HA3 0.656 4.666 3.960 0.083 0.000 0.318 103 G C -1.118 173.784 174.900 0.005 0.000 1.188 103 G CA -0.972 44.121 45.100 -0.011 0.000 0.944 103 G HN 0.369 nan 8.290 nan 0.000 0.495 104 K N -0.894 119.516 120.400 0.018 0.000 2.464 104 K HA 0.585 4.955 4.320 0.083 0.000 0.253 104 K C -1.620 175.027 176.600 0.078 0.000 0.933 104 K CA -0.752 55.562 56.287 0.046 0.000 0.801 104 K CB 3.002 35.535 32.500 0.056 0.000 1.271 104 K HN 0.347 nan 8.250 nan 0.000 0.430 105 V N 3.666 123.630 119.914 0.084 0.000 2.789 105 V HA 0.583 4.753 4.120 0.083 0.000 0.311 105 V C -1.722 174.419 176.094 0.077 0.000 1.073 105 V CA -0.811 61.555 62.300 0.110 0.000 0.921 105 V CB 1.701 33.600 31.823 0.126 0.000 1.009 105 V HN 0.592 nan 8.190 nan 0.000 0.426 106 I N 5.304 125.915 120.570 0.069 0.000 2.436 106 I HA 0.744 4.964 4.170 0.083 0.000 0.289 106 I C 0.582 176.640 176.117 -0.099 0.000 1.010 106 I CA 0.017 61.302 61.300 -0.024 0.000 1.098 106 I CB 1.837 39.842 38.000 0.009 0.000 1.266 106 I HN 0.739 nan 8.210 nan 0.000 0.434 107 G N 6.329 115.047 108.800 -0.137 0.000 2.416 107 G HA2 0.746 4.756 3.960 0.083 0.000 0.324 107 G HA3 0.746 4.756 3.960 0.083 0.000 0.324 107 G C -1.240 173.551 174.900 -0.181 0.000 1.194 107 G CA -0.462 44.552 45.100 -0.143 0.000 0.922 107 G HN 0.594 nan 8.290 nan 0.000 0.467 108 I N 1.411 121.883 120.570 -0.163 0.000 2.582 108 I HA 0.551 4.771 4.170 0.083 0.000 0.292 108 I C -1.761 174.290 176.117 -0.110 0.000 1.066 108 I CA -0.879 60.325 61.300 -0.160 0.000 1.053 108 I CB 2.352 40.250 38.000 -0.171 0.000 1.241 108 I HN 0.382 nan 8.210 nan 0.000 0.421 109 D N 4.581 124.932 120.400 -0.082 0.000 2.756 109 D HA 0.226 4.916 4.640 0.083 0.000 0.226 109 D C -0.178 176.146 176.300 0.040 0.000 1.186 109 D CA -0.313 53.659 54.000 -0.046 0.000 0.845 109 D CB 1.559 42.334 40.800 -0.041 0.000 1.610 109 D HN 0.802 nan 8.370 nan 0.000 0.465 110 H N 0.945 119.984 119.070 -0.053 0.000 2.539 110 H HA 0.241 4.849 4.556 0.087 0.000 0.267 110 H C 0.365 175.658 175.328 -0.058 0.000 0.982 110 H CA -0.256 55.770 56.048 -0.036 0.000 1.146 110 H CB 0.527 30.288 29.762 -0.003 0.000 1.382 110 H HN 0.063 nan 8.280 nan 0.000 0.577 111 I N 3.114 123.713 120.570 0.048 0.000 2.306 111 I HA 0.040 4.260 4.170 0.083 0.000 0.288 111 I C 1.306 177.273 176.117 -0.250 0.000 1.036 111 I CA -0.240 60.939 61.300 -0.202 0.000 1.221 111 I CB 1.370 39.145 38.000 -0.374 0.000 1.385 111 I HN 0.302 nan 8.210 nan 0.000 0.472 112 K N 5.009 125.290 120.400 -0.198 0.000 2.044 112 K HA -0.228 4.142 4.320 0.083 0.000 0.210 112 K C 1.229 177.681 176.600 -0.247 0.000 1.049 112 K CA 2.075 58.261 56.287 -0.167 0.000 0.927 112 K CB 0.382 32.821 32.500 -0.102 0.000 0.713 112 K HN 0.504 nan 8.250 nan 0.000 0.443 113 E N 0.777 120.735 120.200 -0.403 0.000 2.118 113 E HA -0.162 4.238 4.350 0.083 0.000 0.195 113 E C 1.967 178.294 176.600 -0.455 0.000 0.992 113 E CA 1.247 57.375 56.400 -0.453 0.000 0.804 113 E CB -0.069 29.235 29.700 -0.660 0.000 0.741 113 E HN 0.316 nan 8.360 nan 0.000 0.458 114 L N -0.085 120.782 121.223 -0.593 0.000 2.056 114 L HA -0.141 4.249 4.340 0.083 0.000 0.207 114 L C 2.232 178.995 176.870 -0.177 0.000 1.078 114 L CA 0.638 55.278 54.840 -0.334 0.000 0.749 114 L CB -0.308 41.575 42.059 -0.294 0.000 0.901 114 L HN 0.096 nan 8.230 nan 0.000 0.433 115 V N -0.225 119.586 119.914 -0.171 0.000 2.295 115 V HA -0.291 3.879 4.120 0.083 0.000 0.246 115 V C 2.117 178.154 176.094 -0.096 0.000 1.049 115 V CA 1.860 64.092 62.300 -0.113 0.000 1.024 115 V CB -0.521 31.240 31.823 -0.103 0.000 0.648 115 V HN 0.431 nan 8.190 nan 0.000 0.447 116 D N 0.078 120.414 120.400 -0.107 0.000 2.123 116 D HA -0.167 4.523 4.640 0.083 0.000 0.196 116 D C 1.927 178.186 176.300 -0.068 0.000 0.992 116 D CA 1.479 55.432 54.000 -0.079 0.000 0.833 116 D CB -0.354 40.400 40.800 -0.077 0.000 0.954 116 D HN 0.418 nan 8.370 nan 0.000 0.455 117 D N 0.098 120.454 120.400 -0.073 0.000 2.117 117 D HA -0.118 4.572 4.640 0.083 0.000 0.197 117 D C 2.236 178.508 176.300 -0.047 0.000 0.987 117 D CA 1.448 55.419 54.000 -0.049 0.000 0.829 117 D CB -0.396 40.389 40.800 -0.025 0.000 0.961 117 D HN 0.214 nan 8.370 nan 0.000 0.460 118 S N 0.122 115.799 115.700 -0.038 0.000 2.399 118 S HA -0.121 4.399 4.470 0.083 0.000 0.231 118 S C 2.229 176.816 174.600 -0.022 0.000 1.022 118 S CA 0.899 59.096 58.200 -0.005 0.000 0.983 118 S CB -0.664 62.533 63.200 -0.005 0.000 0.803 118 S HN 0.087 nan 8.310 nan 0.000 0.480 119 V N 3.177 123.064 119.914 -0.045 0.000 2.358 119 V HA -0.153 4.017 4.120 0.083 0.000 0.246 119 V C 2.563 178.616 176.094 -0.067 0.000 1.047 119 V CA 1.966 64.237 62.300 -0.049 0.000 1.035 119 V CB -0.966 30.828 31.823 -0.049 0.000 0.658 119 V HN 0.521 nan 8.190 nan 0.000 0.452 120 N N 0.702 119.357 118.700 -0.074 0.000 2.188 120 N HA -0.124 4.666 4.740 0.083 0.000 0.184 120 N C 1.650 177.073 175.510 -0.144 0.000 1.018 120 N CA 1.267 54.262 53.050 -0.092 0.000 0.858 120 N CB -0.500 37.941 38.487 -0.075 0.000 0.989 120 N HN 0.487 nan 8.380 nan 0.000 0.426 121 N N 0.809 119.405 118.700 -0.173 0.000 2.084 121 N HA -0.080 4.710 4.740 0.083 0.000 0.190 121 N C 1.919 177.170 175.510 -0.431 0.000 1.030 121 N CA 0.640 53.475 53.050 -0.358 0.000 0.849 121 N CB -0.652 37.595 38.487 -0.401 0.000 1.012 121 N HN 0.025 nan 8.380 nan 0.000 0.423 122 V N 1.482 121.285 119.914 -0.184 0.000 2.407 122 V HA -0.163 4.007 4.120 0.083 0.000 0.248 122 V C 2.517 178.524 176.094 -0.147 0.000 1.055 122 V CA 1.361 63.614 62.300 -0.079 0.000 1.049 122 V CB -0.458 31.377 31.823 0.019 0.000 0.662 122 V HN 0.303 nan 8.190 nan 0.000 0.455 123 R N 0.239 120.654 120.500 -0.142 0.000 2.096 123 R HA -0.183 4.207 4.340 0.083 0.000 0.235 123 R C 2.298 178.486 176.300 -0.187 0.000 1.127 123 R CA 1.606 57.627 56.100 -0.132 0.000 0.968 123 R CB -0.106 30.135 30.300 -0.099 0.000 0.861 123 R HN 0.436 nan 8.270 nan 0.000 0.440 124 K N -0.019 120.228 120.400 -0.255 0.000 2.155 124 K HA -0.121 4.249 4.320 0.083 0.000 0.203 124 K C 1.662 177.889 176.600 -0.621 0.000 1.052 124 K CA 1.309 57.403 56.287 -0.321 0.000 0.948 124 K CB -0.059 32.292 32.500 -0.247 0.000 0.728 124 K HN 0.178 nan 8.250 nan 0.000 0.448 125 D N 0.839 120.824 120.400 -0.692 0.000 2.084 125 D HA -0.127 4.564 4.640 0.083 0.000 0.199 125 D C -0.164 175.938 176.300 -0.329 0.000 0.981 125 D CA 1.282 54.847 54.000 -0.724 0.000 0.841 125 D CB 0.231 40.856 40.800 -0.292 0.000 0.997 125 D HN -0.038 nan 8.370 nan 0.000 0.454 126 D N -1.294 118.991 120.400 -0.191 0.000 2.354 126 D HA 0.142 4.832 4.640 0.083 0.000 0.230 126 D C -2.163 174.085 176.300 -0.087 0.000 1.361 126 D CA -1.294 52.639 54.000 -0.110 0.000 0.992 126 D CB 1.871 42.633 40.800 -0.064 0.000 1.409 126 D HN -0.049 nan 8.370 nan 0.000 0.573 127 P HA -0.148 nan 4.420 nan 0.000 0.221 127 P C 1.172 178.446 177.300 -0.044 0.000 1.145 127 P CA 1.135 64.196 63.100 -0.065 0.000 0.795 127 P CB -0.040 31.624 31.700 -0.060 0.000 0.775 128 T N -3.160 111.371 114.554 -0.038 0.000 3.072 128 T HA 0.000 4.400 4.350 0.083 0.000 0.266 128 T C 1.947 176.634 174.700 -0.021 0.000 1.127 128 T CA 0.349 62.434 62.100 -0.026 0.000 1.107 128 T CB -1.106 67.749 68.868 -0.021 0.000 0.910 128 T HN 0.042 nan 8.240 nan 0.000 0.513 129 L N -0.265 120.943 121.223 -0.025 0.000 2.201 129 L HA 0.102 4.492 4.340 0.083 0.000 0.212 129 L C 2.497 179.358 176.870 -0.015 0.000 1.105 129 L CA 0.993 55.822 54.840 -0.017 0.000 0.775 129 L CB -0.368 41.681 42.059 -0.016 0.000 0.913 129 L HN 0.312 nan 8.230 nan 0.000 0.440 130 L N -1.277 119.934 121.223 -0.021 0.000 2.168 130 L HA -0.058 4.332 4.340 0.083 0.000 0.203 130 L C 2.738 179.599 176.870 -0.014 0.000 1.078 130 L CA 1.018 55.847 54.840 -0.019 0.000 0.780 130 L CB -0.424 41.619 42.059 -0.027 0.000 0.939 130 L HN 0.258 nan 8.230 nan 0.000 0.451 131 S N -0.778 114.912 115.700 -0.016 0.000 2.474 131 S HA -0.122 4.398 4.470 0.083 0.000 0.235 131 S C 1.960 176.556 174.600 -0.007 0.000 0.997 131 S CA 0.962 59.154 58.200 -0.012 0.000 0.949 131 S CB -0.425 62.766 63.200 -0.015 0.000 0.766 131 S HN 0.484 nan 8.310 nan 0.000 0.517 132 S N 0.208 115.904 115.700 -0.007 0.000 2.528 132 S HA 0.439 4.959 4.470 0.083 0.000 0.219 132 S C 1.704 176.305 174.600 0.002 0.000 0.985 132 S CA 0.487 58.686 58.200 -0.003 0.000 0.914 132 S CB -0.575 62.623 63.200 -0.004 0.000 0.776 132 S HN 1.433 nan 8.310 nan 0.000 0.526 133 G N 1.775 110.577 108.800 0.003 0.000 2.179 133 G HA2 -0.311 3.699 3.960 0.083 0.000 0.260 133 G HA3 -0.311 3.699 3.960 0.083 0.000 0.260 133 G C 0.940 175.848 174.900 0.014 0.000 0.977 133 G CA 0.353 45.459 45.100 0.010 0.000 0.641 133 G HN 0.525 nan 8.290 nan 0.000 0.533 134 R N -0.743 119.763 120.500 0.009 0.000 2.115 134 R HA 0.209 4.599 4.340 0.083 0.000 0.230 134 R C 0.819 177.128 176.300 0.016 0.000 1.111 134 R CA 1.430 57.537 56.100 0.012 0.000 0.976 134 R CB 0.121 30.425 30.300 0.006 0.000 0.870 134 R HN 0.361 nan 8.270 nan 0.000 0.445 135 V N 1.171 121.088 119.914 0.006 0.000 2.495 135 V HA 0.249 4.419 4.120 0.083 0.000 0.298 135 V C -0.580 175.510 176.094 -0.008 0.000 1.031 135 V CA -0.683 61.616 62.300 -0.001 0.000 0.871 135 V CB 1.762 33.578 31.823 -0.011 0.000 0.988 135 V HN 0.144 nan 8.190 nan 0.000 0.432 136 Q N 4.261 124.051 119.800 -0.016 0.000 2.356 136 Q HA 0.722 5.112 4.340 0.083 0.000 0.270 136 Q C -1.580 174.371 176.000 -0.081 0.000 1.058 136 Q CA -0.632 55.150 55.803 -0.035 0.000 0.802 136 Q CB 3.024 31.753 28.738 -0.016 0.000 1.303 136 Q HN 0.600 nan 8.270 nan 0.000 0.444 137 L N 2.842 124.011 121.223 -0.090 0.000 2.372 137 L HA 0.654 5.044 4.340 0.083 0.000 0.274 137 L C -0.660 176.132 176.870 -0.130 0.000 0.988 137 L CA -0.932 53.840 54.840 -0.114 0.000 0.833 137 L CB 1.772 43.783 42.059 -0.080 0.000 1.236 137 L HN 0.410 nan 8.230 nan 0.000 0.410 138 V N 1.244 121.044 119.914 -0.189 0.000 3.001 138 V HA 0.699 4.869 4.120 0.083 0.000 0.314 138 V C -0.448 175.572 176.094 -0.124 0.000 1.099 138 V CA -0.792 61.404 62.300 -0.173 0.000 0.989 138 V CB 2.277 33.916 31.823 -0.307 0.000 1.040 138 V HN 0.307 nan 8.190 nan 0.000 0.434 139 V N 2.409 122.285 119.914 -0.063 0.000 2.394 139 V HA 0.973 5.143 4.120 0.083 0.000 0.282 139 V C 0.786 176.889 176.094 0.014 0.000 1.031 139 V CA 0.866 63.150 62.300 -0.027 0.000 0.881 139 V CB 0.449 32.260 31.823 -0.021 0.000 0.982 139 V HN 1.614 nan 8.190 nan 0.000 0.451 140 G N 3.031 111.852 108.800 0.035 0.000 2.322 140 G HA2 0.291 4.301 3.960 0.083 0.000 0.295 140 G HA3 0.291 4.301 3.960 0.083 0.000 0.295 140 G C -1.876 173.069 174.900 0.074 0.000 1.369 140 G CA -0.735 44.406 45.100 0.069 0.000 0.821 140 G HN 0.510 nan 8.290 nan 0.000 0.536 141 D N 0.228 120.674 120.400 0.077 0.000 2.352 141 D HA 0.406 5.096 4.640 0.083 0.000 0.245 141 D C 1.614 177.921 176.300 0.012 0.000 1.224 141 D CA 0.526 54.558 54.000 0.054 0.000 0.879 141 D CB 0.954 41.793 40.800 0.065 0.000 1.057 141 D HN 0.607 nan 8.370 nan 0.000 0.491 142 G N 3.826 112.597 108.800 -0.049 0.000 2.535 142 G HA2 -0.230 3.780 3.960 0.083 0.000 0.218 142 G HA3 -0.230 3.780 3.960 0.083 0.000 0.218 142 G C 1.471 176.343 174.900 -0.047 0.000 1.122 142 G CA 0.119 45.186 45.100 -0.056 0.000 0.769 142 G HN 0.490 nan 8.290 nan 0.000 0.549 143 R N -0.642 119.832 120.500 -0.043 0.000 2.237 143 R HA 0.125 4.515 4.340 0.083 0.000 0.219 143 R C 1.526 177.817 176.300 -0.017 0.000 1.080 143 R CA 0.561 56.638 56.100 -0.038 0.000 0.995 143 R CB -0.033 30.250 30.300 -0.028 0.000 0.875 143 R HN 0.267 nan 8.270 nan 0.000 0.462 144 M N -0.226 119.378 119.600 0.007 0.000 2.383 144 M HA 0.212 4.742 4.480 0.083 0.000 0.247 144 M C 0.915 177.245 176.300 0.049 0.000 1.117 144 M CA 0.142 55.456 55.300 0.024 0.000 0.995 144 M CB 0.067 32.688 32.600 0.035 0.000 1.480 144 M HN 0.261 nan 8.290 nan 0.000 0.485 145 G N 1.439 110.266 108.800 0.045 0.000 2.566 145 G HA2 -0.326 3.684 3.960 0.083 0.000 0.280 145 G HA3 -0.326 3.684 3.960 0.083 0.000 0.280 145 G C -0.667 174.356 174.900 0.205 0.000 1.225 145 G CA 0.119 45.269 45.100 0.084 0.000 0.966 145 G HN 0.517 nan 8.290 nan 0.000 0.560 146 Y N 0.684 121.044 120.300 0.099 0.000 2.489 146 Y HA 0.587 5.185 4.550 0.081 0.000 0.339 146 Y C 1.194 177.208 175.900 0.190 0.000 1.135 146 Y CA 0.540 58.717 58.100 0.129 0.000 1.321 146 Y CB 0.423 38.962 38.460 0.131 0.000 1.098 146 Y HN 1.087 nan 8.280 nan 0.000 0.590 147 A N 2.007 124.778 122.820 -0.082 0.000 1.978 147 A HA -0.175 4.195 4.320 0.083 0.000 0.220 147 A C 1.825 179.260 177.584 -0.248 0.000 1.170 147 A CA 2.120 54.087 52.037 -0.116 0.000 0.636 147 A CB -0.097 18.847 19.000 -0.093 0.000 0.810 147 A HN 0.712 nan 8.150 nan 0.000 0.448 148 E N 0.277 120.165 120.200 -0.520 0.000 2.130 148 E HA -0.160 4.240 4.350 0.083 0.000 0.196 148 E C 1.483 177.932 176.600 -0.253 0.000 0.998 148 E CA 1.510 57.636 56.400 -0.457 0.000 0.806 148 E CB -0.059 29.215 29.700 -0.710 0.000 0.738 148 E HN 0.639 nan 8.360 nan 0.000 0.459 149 E N -0.747 119.354 120.200 -0.166 0.000 2.538 149 E HA 0.287 4.687 4.350 0.083 0.000 0.207 149 E C -0.084 176.283 176.600 -0.389 0.000 1.002 149 E CA 0.005 56.377 56.400 -0.047 0.000 0.952 149 E CB 0.745 30.612 29.700 0.278 0.000 1.031 149 E HN 0.133 nan 8.360 nan 0.000 0.476 150 A N 3.171 125.736 122.820 -0.425 0.000 2.346 150 A HA 0.387 4.757 4.320 0.083 0.000 0.252 150 A C -1.961 175.386 177.584 -0.396 0.000 1.089 150 A CA -0.854 50.783 52.037 -0.666 0.000 0.797 150 A CB -0.220 18.655 19.000 -0.209 0.000 1.047 150 A HN -0.081 nan 8.150 nan 0.000 0.494 151 P HA 0.436 nan 4.420 nan 0.000 0.278 151 P C -1.484 175.531 177.300 -0.475 0.000 1.258 151 P CA 0.022 62.931 63.100 -0.319 0.000 0.811 151 P CB 0.489 32.121 31.700 -0.113 0.000 1.063 152 Y N -1.026 119.285 120.300 0.019 0.000 2.468 152 Y HA 0.222 4.821 4.550 0.081 0.000 0.342 152 Y C 1.595 177.497 175.900 0.004 0.000 1.021 152 Y CA -0.347 57.760 58.100 0.012 0.000 1.079 152 Y CB 1.367 39.841 38.460 0.022 0.000 1.226 152 Y HN 0.299 nan 8.280 nan 0.000 0.460 153 D N 1.309 121.791 120.400 0.138 0.000 2.194 153 D HA 0.113 4.803 4.640 0.083 0.000 0.204 153 D C 0.084 176.411 176.300 0.045 0.000 0.964 153 D CA 0.920 54.962 54.000 0.070 0.000 0.846 153 D CB 0.450 41.241 40.800 -0.014 0.000 0.962 153 D HN 0.474 nan 8.370 nan 0.000 0.490 154 A N 0.708 123.541 122.820 0.022 0.000 2.398 154 A HA 0.646 5.017 4.320 0.083 0.000 0.301 154 A C -0.949 176.622 177.584 -0.022 0.000 1.041 154 A CA -0.513 51.496 52.037 -0.047 0.000 0.711 154 A CB 1.556 20.415 19.000 -0.235 0.000 1.240 154 A HN 0.027 nan 8.150 nan 0.000 0.420 155 I N 3.271 123.850 120.570 0.014 0.000 2.499 155 I HA 0.348 4.568 4.170 0.083 0.000 0.288 155 I C -0.765 175.420 176.117 0.113 0.000 1.048 155 I CA -0.450 60.856 61.300 0.011 0.000 1.062 155 I CB 2.058 40.039 38.000 -0.032 0.000 1.238 155 I HN 0.838 nan 8.210 nan 0.000 0.426 156 H N 6.478 125.609 119.070 0.102 0.000 2.538 156 H HA 0.636 5.231 4.556 0.066 0.000 0.353 156 H C -1.954 173.404 175.328 0.050 0.000 1.109 156 H CA -0.579 55.558 56.048 0.148 0.000 1.192 156 H CB 2.349 32.338 29.762 0.377 0.000 1.555 156 H HN 0.310 nan 8.280 nan 0.000 0.518 157 V N 4.248 123.744 119.914 -0.697 0.000 2.407 157 V HA 0.278 4.448 4.120 0.083 0.000 0.291 157 V C 1.016 176.699 176.094 -0.685 0.000 1.018 157 V CA -0.232 61.763 62.300 -0.509 0.000 0.842 157 V CB 1.491 33.127 31.823 -0.312 0.000 0.996 157 V HN 0.980 nan 8.190 nan 0.000 0.426 158 G N 3.124 111.742 108.800 -0.304 0.000 3.496 158 G HA2 0.581 4.591 3.960 0.083 0.000 0.273 158 G HA3 0.581 4.591 3.960 0.083 0.000 0.273 158 G C 0.224 175.203 174.900 0.132 0.000 1.279 158 G CA 0.629 45.778 45.100 0.081 0.000 1.041 158 G HN 1.006 nan 8.290 nan 0.000 0.539 159 A N -0.536 122.225 122.820 -0.098 0.000 2.520 159 A HA 0.818 5.188 4.320 0.083 0.000 0.298 159 A C -0.279 177.209 177.584 -0.160 0.000 1.051 159 A CA -0.231 51.785 52.037 -0.035 0.000 0.690 159 A CB 1.166 20.144 19.000 -0.036 0.000 1.281 159 A HN 0.983 nan 8.150 nan 0.000 0.402 160 A N 0.980 123.754 122.820 -0.077 0.000 2.362 160 A HA 0.655 5.025 4.320 0.083 0.000 0.276 160 A C 0.504 178.054 177.584 -0.058 0.000 1.153 160 A CA 0.389 52.370 52.037 -0.094 0.000 0.813 160 A CB -0.081 18.916 19.000 -0.004 0.000 1.081 160 A HN 2.240 nan 8.150 nan 0.000 0.507 161 A N 4.830 127.605 122.820 -0.075 0.000 2.305 161 A HA 0.725 5.095 4.320 0.083 0.000 0.322 161 A C -1.272 176.298 177.584 -0.024 0.000 1.187 161 A CA -1.712 50.295 52.037 -0.050 0.000 0.825 161 A CB 0.645 19.603 19.000 -0.071 0.000 1.164 161 A HN 0.610 nan 8.150 nan 0.000 0.498 162 P HA -0.064 nan 4.420 nan 0.000 0.217 162 P C 0.370 177.672 177.300 0.003 0.000 1.150 162 P CA 1.819 64.921 63.100 0.004 0.000 0.832 162 P CB -0.269 31.436 31.700 0.009 0.000 0.787 163 V N -3.857 116.053 119.914 -0.006 0.000 2.760 163 V HA 0.419 4.589 4.120 0.083 0.000 0.309 163 V C -0.181 175.895 176.094 -0.030 0.000 1.077 163 V CA -1.457 60.840 62.300 -0.005 0.000 0.910 163 V CB 1.901 33.723 31.823 -0.001 0.000 1.008 163 V HN -0.288 nan 8.190 nan 0.000 0.424 164 V N 5.537 125.429 119.914 -0.036 0.000 2.509 164 V HA 0.167 4.338 4.120 0.083 0.000 0.297 164 V C -1.515 174.507 176.094 -0.119 0.000 1.014 164 V CA -0.348 61.886 62.300 -0.111 0.000 1.127 164 V CB 0.302 32.009 31.823 -0.193 0.000 0.925 164 V HN 0.947 nan 8.190 nan 0.000 0.480 165 P HA 0.097 nan 4.420 nan 0.000 0.276 165 P C 0.264 177.497 177.300 -0.111 0.000 1.264 165 P CA -0.186 62.858 63.100 -0.094 0.000 0.769 165 P CB 1.248 32.898 31.700 -0.084 0.000 0.840 166 Q N 4.829 124.582 119.800 -0.079 0.000 2.181 166 Q HA -0.194 4.196 4.340 0.083 0.000 0.205 166 Q C 2.065 178.032 176.000 -0.055 0.000 0.980 166 Q CA 2.331 58.092 55.803 -0.070 0.000 0.862 166 Q CB -0.997 27.719 28.738 -0.037 0.000 0.905 166 Q HN 0.565 nan 8.270 nan 0.000 0.429 167 A N 0.084 122.881 122.820 -0.038 0.000 1.940 167 A HA -0.175 4.195 4.320 0.083 0.000 0.219 167 A C 2.063 179.642 177.584 -0.008 0.000 1.176 167 A CA 1.567 53.596 52.037 -0.014 0.000 0.631 167 A CB -0.769 18.230 19.000 -0.002 0.000 0.814 167 A HN 0.473 nan 8.150 nan 0.000 0.446 168 L N -0.805 120.393 121.223 -0.041 0.000 2.093 168 L HA -0.157 4.233 4.340 0.083 0.000 0.208 168 L C 2.472 179.320 176.870 -0.036 0.000 1.085 168 L CA 1.180 55.996 54.840 -0.040 0.000 0.755 168 L CB -0.559 41.443 42.059 -0.096 0.000 0.904 168 L HN 0.379 nan 8.230 nan 0.000 0.435 169 I N -0.044 120.474 120.570 -0.086 0.000 2.252 169 I HA -0.273 3.947 4.170 0.083 0.000 0.245 169 I C 1.980 178.097 176.117 -0.001 0.000 1.102 169 I CA 1.148 62.409 61.300 -0.064 0.000 1.385 169 I CB -0.389 37.549 38.000 -0.103 0.000 1.064 169 I HN 0.262 nan 8.210 nan 0.000 0.414 170 D N 0.556 120.956 120.400 -0.001 0.000 2.263 170 D HA -0.177 4.513 4.640 0.083 0.000 0.208 170 D C 1.784 178.104 176.300 0.033 0.000 0.971 170 D CA 1.084 55.093 54.000 0.014 0.000 0.867 170 D CB -0.179 40.625 40.800 0.007 0.000 0.929 170 D HN 0.478 nan 8.370 nan 0.000 0.492 171 Q N -0.220 119.619 119.800 0.064 0.000 2.280 171 Q HA 0.202 4.592 4.340 0.083 0.000 0.202 171 Q C 0.182 176.270 176.000 0.147 0.000 0.903 171 Q CA -0.131 55.741 55.803 0.115 0.000 0.948 171 Q CB 0.653 29.526 28.738 0.224 0.000 1.058 171 Q HN 0.232 nan 8.270 nan 0.000 0.493 172 L N 1.173 122.456 121.223 0.101 0.000 2.350 172 L HA 0.253 4.643 4.340 0.083 0.000 0.275 172 L C 0.229 177.137 176.870 0.063 0.000 1.099 172 L CA -0.277 54.625 54.840 0.103 0.000 0.808 172 L CB 0.917 43.028 42.059 0.086 0.000 1.149 172 L HN -0.036 nan 8.230 nan 0.000 0.442 173 K N 2.791 123.228 120.400 0.062 0.000 2.090 173 K HA 0.360 4.730 4.320 0.083 0.000 0.250 173 K C -2.369 174.258 176.600 0.046 0.000 1.004 173 K CA -1.662 54.648 56.287 0.038 0.000 0.919 173 K CB 0.503 33.026 32.500 0.038 0.000 1.045 173 K HN 0.244 nan 8.250 nan 0.000 0.471 174 P HA -0.018 nan 4.420 nan 0.000 0.268 174 P C 0.362 177.689 177.300 0.045 0.000 1.204 174 P CA 0.780 63.902 63.100 0.036 0.000 0.768 174 P CB 0.620 32.334 31.700 0.024 0.000 0.842 175 G N 1.706 110.535 108.800 0.049 0.000 2.199 175 G HA2 -0.176 3.834 3.960 0.083 0.000 0.254 175 G HA3 -0.176 3.834 3.960 0.083 0.000 0.254 175 G C 0.654 175.599 174.900 0.074 0.000 0.982 175 G CA -0.129 45.005 45.100 0.056 0.000 0.632 175 G HN 0.883 nan 8.290 nan 0.000 0.529 176 G N -0.554 108.292 108.800 0.076 0.000 2.572 176 G HA2 0.565 4.575 3.960 0.083 0.000 0.261 176 G HA3 0.565 4.575 3.960 0.083 0.000 0.261 176 G C -0.077 174.874 174.900 0.084 0.000 1.197 176 G CA 0.260 45.410 45.100 0.084 0.000 0.870 176 G HN 0.709 nan 8.290 nan 0.000 0.548 177 R N 0.306 120.854 120.500 0.081 0.000 2.621 177 R HA 0.518 4.908 4.340 0.083 0.000 0.284 177 R C -1.791 174.564 176.300 0.091 0.000 0.998 177 R CA -0.827 55.327 56.100 0.090 0.000 0.895 177 R CB 1.611 31.959 30.300 0.080 0.000 1.195 177 R HN 0.446 nan 8.270 nan 0.000 0.450 178 L N 5.407 126.703 121.223 0.121 0.000 2.333 178 L HA 0.572 4.962 4.340 0.083 0.000 0.280 178 L C -1.499 175.453 176.870 0.137 0.000 1.004 178 L CA -0.514 54.386 54.840 0.102 0.000 0.820 178 L CB 1.618 43.713 42.059 0.060 0.000 1.247 178 L HN 0.549 nan 8.230 nan 0.000 0.416 179 I N 7.092 127.721 120.570 0.098 0.000 2.389 179 I HA 0.532 4.752 4.170 0.083 0.000 0.288 179 I C -0.577 175.524 176.117 -0.027 0.000 0.999 179 I CA -0.449 60.907 61.300 0.094 0.000 1.129 179 I CB 1.405 39.504 38.000 0.165 0.000 1.288 179 I HN 0.766 nan 8.210 nan 0.000 0.444 180 L N 6.284 127.483 121.223 -0.040 0.000 2.556 180 L HA 0.755 5.145 4.340 0.083 0.000 0.257 180 L C -3.177 173.587 176.870 -0.178 0.000 0.955 180 L CA -1.747 52.986 54.840 -0.179 0.000 0.850 180 L CB 2.862 44.824 42.059 -0.161 0.000 1.398 180 L HN 0.125 nan 8.230 nan 0.000 0.412 181 P HA 0.387 nan 4.420 nan 0.000 0.285 181 P C -1.139 176.077 177.300 -0.140 0.000 1.259 181 P CA -0.331 62.593 63.100 -0.293 0.000 0.794 181 P CB 1.701 33.031 31.700 -0.617 0.000 0.940 182 V N 3.399 123.283 119.914 -0.050 0.000 2.487 182 V HA 0.912 5.082 4.120 0.083 0.000 0.298 182 V C 0.463 176.560 176.094 0.006 0.000 1.028 182 V CA -0.033 62.260 62.300 -0.012 0.000 0.860 182 V CB 1.225 33.066 31.823 0.030 0.000 0.991 182 V HN 0.925 nan 8.190 nan 0.000 0.427 183 G N 5.670 114.475 108.800 0.008 0.000 2.336 183 G HA2 0.357 4.367 3.960 0.083 0.000 0.300 183 G HA3 0.357 4.367 3.960 0.083 0.000 0.300 183 G C -3.504 171.410 174.900 0.023 0.000 1.375 183 G CA -0.666 44.446 45.100 0.021 0.000 0.885 183 G HN 0.530 nan 8.290 nan 0.000 0.599 184 P HA 0.483 nan 4.420 nan 0.000 0.274 184 P C 0.206 177.530 177.300 0.040 0.000 1.246 184 P CA 0.246 63.364 63.100 0.031 0.000 0.795 184 P CB 1.088 32.806 31.700 0.029 0.000 1.006 185 A N 1.104 123.949 122.820 0.042 0.000 2.524 185 A HA 0.421 4.791 4.320 0.083 0.000 0.250 185 A C 1.555 179.169 177.584 0.051 0.000 1.078 185 A CA 0.645 52.713 52.037 0.052 0.000 0.761 185 A CB -1.546 17.486 19.000 0.053 0.000 1.012 185 A HN 0.869 nan 8.150 nan 0.000 0.500 186 G N 1.805 110.640 108.800 0.059 0.000 2.228 186 G HA2 -0.122 3.888 3.960 0.083 0.000 0.270 186 G HA3 -0.122 3.888 3.960 0.083 0.000 0.270 186 G C 0.979 175.908 174.900 0.048 0.000 0.976 186 G CA 1.024 46.156 45.100 0.053 0.000 0.636 186 G HN 1.836 nan 8.290 nan 0.000 0.542 187 G N -0.594 108.234 108.800 0.047 0.000 2.532 187 G HA2 0.485 4.495 3.960 0.083 0.000 0.291 187 G HA3 0.485 4.495 3.960 0.083 0.000 0.291 187 G C -0.020 174.908 174.900 0.046 0.000 1.349 187 G CA -0.414 44.710 45.100 0.041 0.000 1.038 187 G HN 0.279 nan 8.290 nan 0.000 0.518 188 N N 1.046 119.770 118.700 0.039 0.000 2.452 188 N HA 0.095 4.885 4.740 0.083 0.000 0.266 188 N C -0.211 175.327 175.510 0.046 0.000 1.209 188 N CA 0.509 53.584 53.050 0.042 0.000 0.929 188 N CB 0.957 39.462 38.487 0.032 0.000 1.063 188 N HN 0.428 nan 8.380 nan 0.000 0.472 189 Q N 1.108 120.945 119.800 0.062 0.000 2.348 189 Q HA 0.582 4.972 4.340 0.083 0.000 0.271 189 Q C -0.683 175.355 176.000 0.064 0.000 1.067 189 Q CA -0.823 55.018 55.803 0.063 0.000 0.839 189 Q CB 2.369 31.161 28.738 0.091 0.000 1.354 189 Q HN 0.389 nan 8.270 nan 0.000 0.447 190 M N 2.274 121.901 119.600 0.044 0.000 2.253 190 M HA 0.362 4.892 4.480 0.083 0.000 0.314 190 M C -1.966 174.351 176.300 0.029 0.000 1.019 190 M CA -0.990 54.333 55.300 0.039 0.000 0.932 190 M CB 1.520 34.135 32.600 0.025 0.000 1.606 190 M HN 0.612 nan 8.290 nan 0.000 0.430 191 L N 4.966 126.215 121.223 0.044 0.000 2.360 191 L HA 0.428 4.818 4.340 0.083 0.000 0.276 191 L C -0.683 176.202 176.870 0.025 0.000 1.121 191 L CA 0.916 55.775 54.840 0.033 0.000 0.845 191 L CB 0.203 42.314 42.059 0.087 0.000 1.143 191 L HN 0.757 nan 8.230 nan 0.000 0.452 192 E N 3.694 123.915 120.200 0.035 0.000 2.277 192 E HA 0.364 4.764 4.350 0.083 0.000 0.266 192 E C -1.403 175.240 176.600 0.072 0.000 0.901 192 E CA -0.807 55.613 56.400 0.034 0.000 0.782 192 E CB 2.105 31.844 29.700 0.066 0.000 1.228 192 E HN 0.567 nan 8.360 nan 0.000 0.424 193 Q N 2.407 122.198 119.800 -0.016 0.000 2.333 193 Q HA 0.299 4.689 4.340 0.083 0.000 0.268 193 Q C -1.801 174.159 176.000 -0.068 0.000 1.007 193 Q CA -0.612 55.210 55.803 0.032 0.000 0.810 193 Q CB 0.895 29.642 28.738 0.015 0.000 1.264 193 Q HN 0.497 nan 8.270 nan 0.000 0.452 194 Y N 2.194 122.501 120.300 0.013 0.000 2.335 194 Y HA 0.368 4.953 4.550 0.059 0.000 0.338 194 Y C -0.396 175.517 175.900 0.022 0.000 0.977 194 Y CA -0.638 57.470 58.100 0.014 0.000 1.114 194 Y CB 1.636 40.102 38.460 0.009 0.000 1.182 194 Y HN 0.533 nan 8.280 nan 0.000 0.463 195 D N 3.106 123.579 120.400 0.121 0.000 2.362 195 D HA 0.207 4.897 4.640 0.083 0.000 0.247 195 D C -0.889 175.465 176.300 0.090 0.000 1.050 195 D CA -0.766 53.289 54.000 0.091 0.000 0.839 195 D CB 2.444 43.274 40.800 0.050 0.000 1.283 195 D HN 0.389 nan 8.370 nan 0.000 0.477 196 K N 3.167 123.616 120.400 0.082 0.000 2.263 196 K HA 0.359 4.730 4.320 0.083 0.000 0.272 196 K C -0.111 176.519 176.600 0.051 0.000 1.033 196 K CA -0.553 55.775 56.287 0.069 0.000 0.884 196 K CB 0.793 33.334 32.500 0.067 0.000 1.107 196 K HN 0.351 nan 8.250 nan 0.000 0.460 197 L N 3.139 124.387 121.223 0.041 0.000 2.475 197 L HA 0.086 4.476 4.340 0.083 0.000 0.253 197 L C 1.857 178.743 176.870 0.027 0.000 1.198 197 L CA -0.081 54.777 54.840 0.031 0.000 0.814 197 L CB 0.498 42.571 42.059 0.024 0.000 1.134 197 L HN 0.800 nan 8.230 nan 0.000 0.478 198 Q N 0.660 120.472 119.800 0.021 0.000 2.135 198 Q HA -0.236 4.154 4.340 0.083 0.000 0.204 198 Q C 1.206 177.215 176.000 0.015 0.000 0.981 198 Q CA 2.105 57.918 55.803 0.017 0.000 0.856 198 Q CB 0.071 28.816 28.738 0.012 0.000 0.902 198 Q HN 0.801 nan 8.270 nan 0.000 0.425 199 D N -1.987 118.422 120.400 0.015 0.000 2.363 199 D HA 0.039 4.729 4.640 0.083 0.000 0.226 199 D C 1.124 177.433 176.300 0.016 0.000 1.020 199 D CA 0.907 54.915 54.000 0.013 0.000 0.892 199 D CB 0.028 40.835 40.800 0.011 0.000 0.900 199 D HN 0.456 nan 8.370 nan 0.000 0.531 200 G N 0.047 108.859 108.800 0.020 0.000 2.217 200 G HA2 -0.292 3.718 3.960 0.083 0.000 0.246 200 G HA3 -0.292 3.718 3.960 0.083 0.000 0.246 200 G C 0.466 175.384 174.900 0.029 0.000 0.990 200 G CA 0.390 45.504 45.100 0.023 0.000 0.627 200 G HN 0.838 nan 8.290 nan 0.000 0.522 201 S N 0.642 116.358 115.700 0.028 0.000 2.600 201 S HA 0.696 5.216 4.470 0.083 0.000 0.265 201 S C 0.245 174.872 174.600 0.045 0.000 1.325 201 S CA -0.378 57.841 58.200 0.032 0.000 1.002 201 S CB 1.483 64.698 63.200 0.025 0.000 0.921 201 S HN 0.545 nan 8.310 nan 0.000 0.554 202 I N 1.438 122.041 120.570 0.055 0.000 2.433 202 I HA 0.476 4.696 4.170 0.083 0.000 0.292 202 I C 0.130 176.283 176.117 0.059 0.000 1.001 202 I CA -0.575 60.775 61.300 0.083 0.000 1.119 202 I CB 1.463 39.542 38.000 0.131 0.000 1.289 202 I HN 0.762 nan 8.210 nan 0.000 0.438 203 K N 6.082 126.505 120.400 0.038 0.000 2.316 203 K HA 0.666 5.036 4.320 0.083 0.000 0.251 203 K C -0.787 175.740 176.600 -0.121 0.000 0.934 203 K CA -0.855 55.416 56.287 -0.025 0.000 0.802 203 K CB 3.019 35.506 32.500 -0.021 0.000 1.171 203 K HN 0.412 nan 8.250 nan 0.000 0.426 204 M N 3.024 122.488 119.600 -0.227 0.000 2.518 204 M HA 0.397 4.927 4.480 0.083 0.000 0.300 204 M C -2.031 174.090 176.300 -0.299 0.000 1.175 204 M CA -0.444 54.564 55.300 -0.486 0.000 0.890 204 M CB 1.975 34.066 32.600 -0.848 0.000 1.710 204 M HN 0.733 nan 8.290 nan 0.000 0.453 205 K N 4.023 124.252 120.400 -0.284 0.000 2.557 205 K HA 0.708 5.078 4.320 0.083 0.000 0.257 205 K C -3.243 173.281 176.600 -0.126 0.000 0.933 205 K CA -1.365 54.828 56.287 -0.157 0.000 0.820 205 K CB 2.382 34.824 32.500 -0.098 0.000 1.330 205 K HN 0.327 nan 8.250 nan 0.000 0.432 206 P HA 0.146 nan 4.420 nan 0.000 0.278 206 P C -0.103 177.178 177.300 -0.032 0.000 1.238 206 P CA -0.647 62.424 63.100 -0.048 0.000 0.794 206 P CB 1.386 33.067 31.700 -0.032 0.000 0.955 207 L N 1.626 122.839 121.223 -0.016 0.000 2.349 207 L HA 0.318 4.708 4.340 0.083 0.000 0.200 207 L C 1.224 178.082 176.870 -0.020 0.000 1.064 207 L CA 0.782 55.613 54.840 -0.015 0.000 0.821 207 L CB -0.140 41.917 42.059 -0.002 0.000 1.027 207 L HN 0.464 nan 8.230 nan 0.000 0.476 208 M N -2.083 117.512 119.600 -0.007 0.000 2.755 208 M HA 0.453 4.983 4.480 0.083 0.000 0.276 208 M C -0.719 175.593 176.300 0.021 0.000 1.129 208 M CA -0.704 54.591 55.300 -0.009 0.000 0.832 208 M CB 1.138 33.713 32.600 -0.042 0.000 1.700 208 M HN -0.102 nan 8.290 nan 0.000 0.518 209 G N 1.265 110.080 108.800 0.024 0.000 2.441 209 G HA2 0.542 4.552 3.960 0.083 0.000 0.243 209 G HA3 0.542 4.552 3.960 0.083 0.000 0.243 209 G C -0.233 174.715 174.900 0.080 0.000 1.281 209 G CA 0.046 45.175 45.100 0.047 0.000 0.854 209 G HN 1.351 nan 8.290 nan 0.000 0.560 210 V N -0.145 119.845 119.914 0.127 0.000 3.181 210 V HA 0.786 4.957 4.120 0.083 0.000 0.307 210 V C -0.604 175.614 176.094 0.206 0.000 1.310 210 V CA -1.366 61.052 62.300 0.197 0.000 1.067 210 V CB 1.964 34.014 31.823 0.379 0.000 1.081 210 V HN 0.641 nan 8.190 nan 0.000 0.453 211 I N 1.307 121.993 120.570 0.193 0.000 2.500 211 I HA 0.641 4.861 4.170 0.083 0.000 0.286 211 I C -1.548 174.629 176.117 0.100 0.000 1.063 211 I CA -0.162 61.229 61.300 0.151 0.000 1.062 211 I CB 1.800 39.842 38.000 0.070 0.000 1.223 211 I HN 0.660 nan 8.210 nan 0.000 0.435 212 Y N 4.114 124.443 120.300 0.047 0.000 2.634 212 Y HA 0.573 5.172 4.550 0.082 0.000 0.340 212 Y C 0.155 176.075 175.900 0.035 0.000 1.058 212 Y CA -0.986 57.138 58.100 0.040 0.000 1.081 212 Y CB 1.699 40.179 38.460 0.033 0.000 1.295 212 Y HN 0.296 nan 8.280 nan 0.000 0.487 213 V N -0.451 119.595 119.914 0.219 0.000 3.003 213 V HA 0.501 4.671 4.120 0.083 0.000 0.305 213 V C -2.739 173.432 176.094 0.129 0.000 1.078 213 V CA -2.354 60.030 62.300 0.140 0.000 1.083 213 V CB 0.423 32.316 31.823 0.116 0.000 1.039 213 V HN 0.516 nan 8.190 nan 0.000 0.481 214 P HA 0.316 nan 4.420 nan 0.000 0.276 214 P C -0.794 176.534 177.300 0.046 0.000 1.230 214 P CA -0.265 62.877 63.100 0.070 0.000 0.776 214 P CB 0.597 32.343 31.700 0.076 0.000 0.888 215 L N 3.994 125.219 121.223 0.003 0.000 2.270 215 L HA 0.500 4.890 4.340 0.083 0.000 0.286 215 L C 0.189 177.055 176.870 -0.006 0.000 1.059 215 L CA 0.761 55.574 54.840 -0.045 0.000 0.839 215 L CB -0.158 41.852 42.059 -0.081 0.000 1.221 215 L HN 0.368 nan 8.230 nan 0.000 0.431 216 T N 1.819 116.396 114.554 0.039 0.000 2.618 216 T HA 0.378 4.778 4.350 0.083 0.000 0.286 216 T C -1.130 173.673 174.700 0.172 0.000 1.027 216 T CA -0.725 61.430 62.100 0.092 0.000 1.063 216 T CB 0.926 69.856 68.868 0.105 0.000 1.440 216 T HN 0.445 nan 8.240 nan 0.000 0.505 217 D N 2.224 122.714 120.400 0.150 0.000 2.382 217 D HA 0.153 4.843 4.640 0.083 0.000 0.245 217 D C 0.977 177.379 176.300 0.171 0.000 1.120 217 D CA -0.299 53.793 54.000 0.154 0.000 0.890 217 D CB 1.351 42.204 40.800 0.088 0.000 1.201 217 D HN 0.435 nan 8.370 nan 0.000 0.433 218 K N 2.308 122.771 120.400 0.106 0.000 2.044 218 K HA -0.210 4.161 4.320 0.083 0.000 0.210 218 K C 1.154 177.716 176.600 -0.062 0.000 1.049 218 K CA 1.447 57.614 56.287 -0.200 0.000 0.927 218 K CB 0.112 32.495 32.500 -0.194 0.000 0.713 218 K HN 0.354 nan 8.250 nan 0.000 0.443 219 E N 0.810 121.011 120.200 0.002 0.000 2.204 219 E HA -0.153 4.248 4.350 0.083 0.000 0.195 219 E C 1.969 178.587 176.600 0.030 0.000 0.990 219 E CA 1.012 57.420 56.400 0.013 0.000 0.821 219 E CB -0.042 29.666 29.700 0.014 0.000 0.750 219 E HN 0.412 nan 8.360 nan 0.000 0.477 220 K N 0.358 120.791 120.400 0.055 0.000 2.217 220 K HA -0.098 4.272 4.320 0.083 0.000 0.202 220 K C 2.204 178.863 176.600 0.099 0.000 1.051 220 K CA 0.765 57.093 56.287 0.068 0.000 0.952 220 K CB 0.078 32.624 32.500 0.077 0.000 0.736 220 K HN 0.094 nan 8.250 nan 0.000 0.453 221 Q N -0.764 119.115 119.800 0.132 0.000 2.200 221 Q HA -0.049 4.341 4.340 0.083 0.000 0.197 221 Q C -0.258 175.934 176.000 0.320 0.000 0.953 221 Q CA 0.344 56.269 55.803 0.204 0.000 0.851 221 Q CB 0.602 29.477 28.738 0.229 0.000 0.938 221 Q HN 0.280 nan 8.270 nan 0.000 0.488 222 W N 1.330 122.627 121.300 -0.004 0.000 2.884 222 W HA 0.289 5.000 4.660 0.084 0.000 0.336 222 W C -0.918 175.603 176.519 0.003 0.000 1.038 222 W CA -0.336 57.023 57.345 0.024 0.000 1.247 222 W CB 1.778 31.279 29.460 0.069 0.000 1.351 222 W HN 0.104 nan 8.180 nan 0.000 0.446 223 S N 3.535 118.995 115.700 -0.399 0.000 2.741 223 S HA 0.233 4.753 4.470 0.083 0.000 0.247 223 S C 0.040 174.410 174.600 -0.383 0.000 1.050 223 S CA -0.477 57.559 58.200 -0.274 0.000 1.025 223 S CB 0.157 63.277 63.200 -0.134 0.000 0.897 223 S HN 0.532 nan 8.310 nan 0.000 0.508 224 R N 2.731 122.741 120.500 -0.815 0.000 2.370 224 R HA 0.162 4.552 4.340 0.083 0.000 0.309 224 R C 0.682 176.794 176.300 -0.314 0.000 1.059 224 R CA -0.591 55.112 56.100 -0.661 0.000 0.981 224 R CB 0.291 30.056 30.300 -0.891 0.000 0.972 224 R HN 0.621 nan 8.270 nan 0.000 0.437 225 W N 0.000 121.226 121.300 -0.123 0.000 2.388 225 W HA 0.000 4.710 4.660 0.084 0.000 0.303 225 W CA 0.000 57.316 57.345 -0.048 0.000 1.226 225 W CB 0.000 29.433 29.460 -0.045 0.000 1.126 225 W HN 0.000 nan 8.180 nan 0.000 0.535