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 3is8_1_L DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.533 176.600 -0.112 0.000 0.988 2 K CA 0.000 56.206 56.287 -0.134 0.000 0.838 2 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 3 G N 1.246 109.974 108.800 -0.121 0.000 2.667 3 G HA2 0.123 4.083 3.960 0.001 0.000 0.250 3 G HA3 0.123 4.083 3.960 0.001 0.000 0.250 3 G C -0.194 174.673 174.900 -0.054 0.000 1.212 3 G CA -0.130 44.923 45.100 -0.079 0.000 0.874 3 G HN 0.703 nan 8.290 nan 0.000 0.561 4 D N -0.180 120.197 120.400 -0.039 0.000 2.425 4 D HA -0.018 4.623 4.640 0.001 0.000 0.247 4 D C 1.302 177.576 176.300 -0.043 0.000 1.147 4 D CA -0.126 53.855 54.000 -0.030 0.000 0.879 4 D CB 0.935 41.728 40.800 -0.011 0.000 1.179 4 D HN 0.456 nan 8.370 nan 0.000 0.456 5 K N 3.304 123.678 120.400 -0.043 0.000 2.103 5 K HA -0.174 4.147 4.320 0.001 0.000 0.207 5 K C 1.529 178.078 176.600 -0.086 0.000 1.048 5 K CA 1.052 57.306 56.287 -0.056 0.000 0.930 5 K CB 0.252 32.725 32.500 -0.045 0.000 0.716 5 K HN 0.281 nan 8.250 nan 0.000 0.444 6 K N 0.308 120.642 120.400 -0.109 0.000 2.103 6 K HA -0.056 4.264 4.320 0.001 0.000 0.204 6 K C 2.142 178.593 176.600 -0.249 0.000 1.052 6 K CA 0.831 56.980 56.287 -0.230 0.000 0.945 6 K CB -0.346 31.962 32.500 -0.321 0.000 0.722 6 K HN 0.049 nan 8.250 nan 0.000 0.443 7 V N 2.000 121.816 119.914 -0.162 0.000 2.295 7 V HA -0.223 3.897 4.120 0.001 0.000 0.246 7 V C 2.390 178.473 176.094 -0.019 0.000 1.049 7 V CA 1.526 63.789 62.300 -0.061 0.000 1.024 7 V CB -0.433 31.374 31.823 -0.027 0.000 0.648 7 V HN 0.165 nan 8.190 nan 0.000 0.447 8 I N -0.049 120.496 120.570 -0.042 0.000 2.286 8 I HA -0.308 3.862 4.170 0.001 0.000 0.248 8 I C 2.680 178.774 176.117 -0.039 0.000 1.115 8 I CA 1.958 63.239 61.300 -0.031 0.000 1.392 8 I CB -0.335 37.641 38.000 -0.040 0.000 1.065 8 I HN 0.439 nan 8.210 nan 0.000 0.418 9 Q N 0.143 119.895 119.800 -0.080 0.000 2.123 9 Q HA -0.228 4.112 4.340 0.001 0.000 0.199 9 Q C 2.224 178.153 176.000 -0.119 0.000 0.966 9 Q CA 1.273 57.009 55.803 -0.112 0.000 0.845 9 Q CB -0.110 28.533 28.738 -0.159 0.000 0.907 9 Q HN 0.545 nan 8.270 nan 0.000 0.439 10 H N 0.800 119.803 119.070 -0.112 0.000 2.352 10 H HA -0.115 4.442 4.556 0.001 0.000 0.299 10 H C 2.251 177.549 175.328 -0.050 0.000 1.097 10 H CA 1.669 57.666 56.048 -0.085 0.000 1.311 10 H CB -0.080 29.616 29.762 -0.110 0.000 1.377 10 H HN 0.303 nan 8.280 nan 0.000 0.504 11 L N 0.370 121.644 121.223 0.084 0.000 2.046 11 L HA -0.187 4.153 4.340 0.001 0.000 0.208 11 L C 2.405 179.289 176.870 0.023 0.000 1.077 11 L CA 0.862 55.728 54.840 0.043 0.000 0.747 11 L CB -0.377 41.700 42.059 0.030 0.000 0.896 11 L HN 0.216 nan 8.230 nan 0.000 0.432 12 N N 0.339 119.041 118.700 0.004 0.000 2.166 12 N HA -0.202 4.539 4.740 0.001 0.000 0.186 12 N C 1.811 177.316 175.510 -0.008 0.000 1.019 12 N CA 1.196 54.241 53.050 -0.008 0.000 0.856 12 N CB -0.041 38.431 38.487 -0.024 0.000 0.993 12 N HN 0.313 nan 8.380 nan 0.000 0.426 13 K N 0.651 121.045 120.400 -0.010 0.000 2.057 13 K HA -0.039 4.282 4.320 0.001 0.000 0.206 13 K C 1.783 178.394 176.600 0.018 0.000 1.050 13 K CA 0.749 57.033 56.287 -0.004 0.000 0.935 13 K CB 0.078 32.570 32.500 -0.013 0.000 0.715 13 K HN -0.015 nan 8.250 nan 0.000 0.439 14 I N 1.616 122.207 120.570 0.035 0.000 2.226 14 I HA -0.246 3.924 4.170 0.001 0.000 0.245 14 I C 2.354 178.486 176.117 0.025 0.000 1.100 14 I CA 0.826 62.147 61.300 0.034 0.000 1.374 14 I CB -1.322 36.697 38.000 0.032 0.000 1.057 14 I HN 0.274 nan 8.210 nan 0.000 0.413 15 L N 1.888 123.122 121.223 0.019 0.000 2.012 15 L HA -0.109 4.232 4.340 0.001 0.000 0.210 15 L C 2.446 179.318 176.870 0.002 0.000 1.073 15 L CA 2.347 57.196 54.840 0.014 0.000 0.748 15 L CB -1.444 40.620 42.059 0.008 0.000 0.891 15 L HN 0.235 nan 8.230 nan 0.000 0.431 16 G N -0.882 107.916 108.800 -0.003 0.000 2.440 16 G HA2 -0.353 3.608 3.960 0.001 0.000 0.218 16 G HA3 -0.353 3.608 3.960 0.001 0.000 0.218 16 G C 1.419 176.311 174.900 -0.014 0.000 1.154 16 G CA 1.131 46.224 45.100 -0.013 0.000 0.767 16 G HN 0.629 nan 8.290 nan 0.000 0.552 17 N N 0.179 118.878 118.700 -0.001 0.000 2.120 17 N HA -0.088 4.652 4.740 0.001 0.000 0.188 17 N C 2.075 177.577 175.510 -0.012 0.000 1.024 17 N CA 0.949 53.999 53.050 -0.001 0.000 0.852 17 N CB -0.053 38.448 38.487 0.022 0.000 1.003 17 N HN 0.171 nan 8.380 nan 0.000 0.424 18 E N 1.229 121.434 120.200 0.007 0.000 2.085 18 E HA -0.155 4.195 4.350 0.001 0.000 0.194 18 E C 2.138 178.707 176.600 -0.052 0.000 0.994 18 E CA 0.802 57.205 56.400 0.005 0.000 0.801 18 E CB -0.367 29.358 29.700 0.042 0.000 0.743 18 E HN 0.456 nan 8.360 nan 0.000 0.453 19 L N 0.306 121.501 121.223 -0.047 0.000 2.131 19 L HA -0.132 4.209 4.340 0.001 0.000 0.210 19 L C 2.503 179.319 176.870 -0.092 0.000 1.092 19 L CA 0.691 55.493 54.840 -0.064 0.000 0.759 19 L CB -0.339 41.691 42.059 -0.048 0.000 0.903 19 L HN 0.086 nan 8.230 nan 0.000 0.435 20 I N -0.245 120.269 120.570 -0.093 0.000 2.202 20 I HA -0.233 3.937 4.170 0.001 0.000 0.242 20 I C 2.801 178.792 176.117 -0.211 0.000 1.091 20 I CA 1.093 62.324 61.300 -0.115 0.000 1.368 20 I CB -0.421 37.530 38.000 -0.082 0.000 1.058 20 I HN 0.165 nan 8.210 nan 0.000 0.410 21 A N 1.138 123.791 122.820 -0.278 0.000 1.902 21 A HA -0.174 4.146 4.320 0.001 0.000 0.217 21 A C 2.312 179.507 177.584 -0.649 0.000 1.181 21 A CA 1.431 53.082 52.037 -0.643 0.000 0.623 21 A CB -0.858 17.845 19.000 -0.495 0.000 0.818 21 A HN 0.361 nan 8.150 nan 0.000 0.443 22 I N 0.077 120.475 120.570 -0.286 0.000 2.118 22 I HA -0.345 3.826 4.170 0.001 0.000 0.241 22 I C 2.169 178.249 176.117 -0.063 0.000 1.070 22 I CA 1.800 63.020 61.300 -0.133 0.000 1.327 22 I CB -0.517 37.423 38.000 -0.100 0.000 1.034 22 I HN 0.326 nan 8.210 nan 0.000 0.405 23 N N 0.176 118.817 118.700 -0.099 0.000 2.171 23 N HA -0.185 4.556 4.740 0.001 0.000 0.184 23 N C 1.730 177.216 175.510 -0.041 0.000 1.021 23 N CA 0.885 53.910 53.050 -0.042 0.000 0.854 23 N CB -0.335 38.110 38.487 -0.070 0.000 0.994 23 N HN 0.410 nan 8.380 nan 0.000 0.426 24 Q N -0.478 119.233 119.800 -0.148 0.000 2.020 24 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 24 Q C 1.277 177.235 176.000 -0.069 0.000 0.982 24 Q CA 1.308 56.989 55.803 -0.204 0.000 0.838 24 Q CB -0.104 28.512 28.738 -0.203 0.000 0.899 24 Q HN 0.337 nan 8.270 nan 0.000 0.423 25 Y N -0.478 119.819 120.300 -0.005 0.000 2.181 25 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 25 Y C 2.041 178.008 175.900 0.111 0.000 1.146 25 Y CA 0.617 58.788 58.100 0.117 0.000 1.164 25 Y CB -1.131 37.431 38.460 0.170 0.000 0.982 25 Y HN 0.215 nan 8.280 nan 0.000 0.515 26 F N -0.131 119.910 119.950 0.152 0.000 2.102 26 F HA -0.217 4.310 4.527 0.001 0.000 0.298 26 F C 2.309 178.156 175.800 0.078 0.000 1.105 26 F CA 1.151 59.223 58.000 0.119 0.000 1.239 26 F CB -0.456 38.578 39.000 0.058 0.000 0.991 26 F HN 0.046 nan 8.300 nan 0.000 0.474 27 L N 0.014 121.324 121.223 0.145 0.000 2.027 27 L HA -0.219 4.121 4.340 0.001 0.000 0.206 27 L C 2.297 179.133 176.870 -0.057 0.000 1.074 27 L CA 2.097 56.948 54.840 0.018 0.000 0.745 27 L CB -1.285 40.747 42.059 -0.045 0.000 0.898 27 L HN 0.231 nan 8.230 nan 0.000 0.433 28 H N -1.709 117.310 119.070 -0.084 0.000 2.390 28 H HA -0.178 4.378 4.556 0.001 0.000 0.298 28 H C 2.458 177.658 175.328 -0.213 0.000 1.106 28 H CA 1.218 57.077 56.048 -0.315 0.000 1.297 28 H CB -0.011 29.563 29.762 -0.312 0.000 1.375 28 H HN 0.482 nan 8.280 nan 0.000 0.509 29 S N 0.343 116.121 115.700 0.130 0.000 2.359 29 S HA -0.177 4.293 4.470 0.001 0.000 0.224 29 S C 2.161 176.774 174.600 0.021 0.000 1.035 29 S CA 1.207 59.511 58.200 0.174 0.000 1.018 29 S CB 0.056 63.272 63.200 0.027 0.000 0.876 29 S HN 0.212 nan 8.310 nan 0.000 0.448 30 R N 0.629 121.046 120.500 -0.138 0.000 2.148 30 R HA 0.255 4.596 4.340 0.001 0.000 0.223 30 R C 2.302 178.483 176.300 -0.197 0.000 1.088 30 R CA 1.194 57.203 56.100 -0.152 0.000 0.985 30 R CB -0.776 29.449 30.300 -0.125 0.000 0.880 30 R HN 0.516 nan 8.270 nan 0.000 0.451 31 M N -1.622 117.795 119.600 -0.305 0.000 2.099 31 M HA -0.169 4.311 4.480 0.001 0.000 0.262 31 M C 1.489 177.356 176.300 -0.720 0.000 1.067 31 M CA 1.346 56.248 55.300 -0.664 0.000 1.124 31 M CB -0.259 31.846 32.600 -0.827 0.000 1.353 31 M HN 0.148 nan 8.290 nan 0.000 0.410 32 W N 1.229 122.351 121.300 -0.297 0.000 2.363 32 W HA -0.116 4.544 4.660 0.001 0.000 0.296 32 W C 2.003 178.517 176.519 -0.007 0.000 1.212 32 W CA 1.270 58.602 57.345 -0.022 0.000 1.260 32 W CB -1.360 28.152 29.460 0.087 0.000 1.131 32 W HN 0.425 nan 8.180 nan 0.000 0.530 33 N N 0.233 119.017 118.700 0.140 0.000 2.058 33 N HA -0.218 4.522 4.740 0.001 0.000 0.191 33 N C 1.326 176.859 175.510 0.039 0.000 1.037 33 N CA 1.670 54.764 53.050 0.072 0.000 0.848 33 N CB -0.598 37.889 38.487 0.001 0.000 1.021 33 N HN -0.005 nan 8.380 nan 0.000 0.422 34 D N 0.165 120.523 120.400 -0.070 0.000 2.158 34 D HA -0.187 4.453 4.640 0.001 0.000 0.197 34 D C 1.086 177.428 176.300 0.071 0.000 0.995 34 D CA 1.051 55.005 54.000 -0.075 0.000 0.846 34 D CB 0.037 40.693 40.800 -0.240 0.000 0.941 34 D HN 0.338 nan 8.370 nan 0.000 0.456 35 W N 0.003 121.359 121.300 0.093 0.000 3.180 35 W HA 0.359 5.019 4.660 0.000 0.000 0.254 35 W C 1.676 178.247 176.519 0.086 0.000 1.318 35 W CA 0.975 58.376 57.345 0.094 0.000 1.608 35 W CB -0.632 28.906 29.460 0.130 0.000 1.124 35 W HN 0.247 nan 8.180 nan 0.000 0.694 36 G N 0.625 109.590 108.800 0.274 0.000 2.136 36 G HA2 -0.295 3.666 3.960 0.001 0.000 0.242 36 G HA3 -0.295 3.666 3.960 0.001 0.000 0.242 36 G C 0.028 175.023 174.900 0.157 0.000 0.989 36 G CA -0.197 45.011 45.100 0.180 0.000 0.682 36 G HN 0.199 nan 8.290 nan 0.000 0.522 37 L N 0.763 122.123 121.223 0.229 0.000 2.556 37 L HA 0.320 4.661 4.340 0.001 0.000 0.245 37 L C 1.776 178.715 176.870 0.115 0.000 1.174 37 L CA -0.673 54.260 54.840 0.155 0.000 1.117 37 L CB 0.338 42.530 42.059 0.222 0.000 1.409 37 L HN 0.097 nan 8.230 nan 0.000 0.411 38 K N 0.419 120.870 120.400 0.085 0.000 2.217 38 K HA -0.083 4.237 4.320 0.001 0.000 0.202 38 K C 1.841 178.474 176.600 0.056 0.000 1.051 38 K CA 0.642 56.975 56.287 0.076 0.000 0.952 38 K CB 0.172 32.713 32.500 0.068 0.000 0.736 38 K HN 0.366 nan 8.250 nan 0.000 0.453 39 R N 1.315 121.840 120.500 0.041 0.000 2.075 39 R HA 0.020 4.360 4.340 0.001 0.000 0.232 39 R C 2.373 178.704 176.300 0.050 0.000 1.126 39 R CA 0.708 56.842 56.100 0.057 0.000 0.963 39 R CB -0.219 30.109 30.300 0.047 0.000 0.858 39 R HN 0.068 nan 8.270 nan 0.000 0.435 40 L N -0.646 120.522 121.223 -0.092 0.000 2.042 40 L HA -0.139 4.202 4.340 0.001 0.000 0.210 40 L C 2.465 179.288 176.870 -0.080 0.000 1.076 40 L CA 1.621 56.237 54.840 -0.373 0.000 0.749 40 L CB -0.666 40.729 42.059 -1.106 0.000 0.893 40 L HN 0.445 nan 8.230 nan 0.000 0.432 41 G N -0.924 107.933 108.800 0.096 0.000 2.418 41 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 41 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 41 G C 1.722 176.727 174.900 0.176 0.000 1.158 41 G CA 0.793 46.037 45.100 0.240 0.000 0.771 41 G HN 0.487 nan 8.290 nan 0.000 0.545 42 A N -0.142 122.747 122.820 0.115 0.000 1.873 42 A HA -0.071 4.249 4.320 0.001 0.000 0.215 42 A C 2.156 179.834 177.584 0.157 0.000 1.186 42 A CA 1.763 53.868 52.037 0.114 0.000 0.616 42 A CB -0.859 18.172 19.000 0.053 0.000 0.823 42 A HN 0.436 nan 8.150 nan 0.000 0.442 43 H N -0.324 118.773 119.070 0.046 0.000 2.319 43 H HA -0.164 4.393 4.556 0.001 0.000 0.299 43 H C 2.112 177.456 175.328 0.027 0.000 1.092 43 H CA 2.184 58.223 56.048 -0.015 0.000 1.302 43 H CB -0.035 29.665 29.762 -0.103 0.000 1.373 43 H HN 0.606 nan 8.280 nan 0.000 0.497 44 E N -0.067 120.296 120.200 0.272 0.000 2.110 44 E HA -0.200 4.151 4.350 0.001 0.000 0.193 44 E C 2.200 178.925 176.600 0.207 0.000 0.988 44 E CA 1.136 57.710 56.400 0.291 0.000 0.804 44 E CB -0.581 29.443 29.700 0.540 0.000 0.745 44 E HN 0.491 nan 8.360 nan 0.000 0.458 45 Y N 0.183 120.522 120.300 0.064 0.000 2.165 45 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 45 Y C 2.315 178.234 175.900 0.031 0.000 1.155 45 Y CA 2.551 60.653 58.100 0.003 0.000 1.164 45 Y CB -0.763 37.671 38.460 -0.043 0.000 0.978 45 Y HN 0.340 nan 8.280 nan 0.000 0.513 46 H N 0.141 119.128 119.070 -0.139 0.000 2.319 46 H HA -0.141 4.415 4.556 0.001 0.000 0.299 46 H C 1.986 177.137 175.328 -0.295 0.000 1.092 46 H CA 2.369 58.252 56.048 -0.275 0.000 1.302 46 H CB -0.140 29.409 29.762 -0.355 0.000 1.373 46 H HN 0.407 nan 8.280 nan 0.000 0.497 47 E N -0.137 119.876 120.200 -0.312 0.000 2.077 47 E HA -0.178 4.173 4.350 0.001 0.000 0.193 47 E C 2.467 179.002 176.600 -0.108 0.000 0.989 47 E CA 1.054 57.235 56.400 -0.365 0.000 0.800 47 E CB -0.531 28.876 29.700 -0.489 0.000 0.746 47 E HN 0.422 nan 8.360 nan 0.000 0.452 48 S N 0.653 116.371 115.700 0.032 0.000 2.359 48 S HA -0.136 4.335 4.470 0.001 0.000 0.224 48 S C 2.007 176.538 174.600 -0.116 0.000 1.035 48 S CA 0.818 59.073 58.200 0.092 0.000 1.018 48 S CB -0.079 63.236 63.200 0.191 0.000 0.876 48 S HN 0.126 nan 8.310 nan 0.000 0.448 49 I N 1.914 122.302 120.570 -0.304 0.000 2.226 49 I HA -0.136 4.034 4.170 0.001 0.000 0.245 49 I C 1.990 177.906 176.117 -0.335 0.000 1.100 49 I CA 1.384 62.483 61.300 -0.335 0.000 1.374 49 I CB -1.542 36.206 38.000 -0.420 0.000 1.057 49 I HN 0.295 nan 8.210 nan 0.000 0.413 50 D N 1.008 121.140 120.400 -0.446 0.000 2.133 50 D HA -0.193 4.448 4.640 0.001 0.000 0.195 50 D C 2.098 178.012 176.300 -0.644 0.000 0.997 50 D CA 1.168 54.853 54.000 -0.526 0.000 0.840 50 D CB -0.137 40.337 40.800 -0.542 0.000 0.947 50 D HN 0.371 nan 8.370 nan 0.000 0.452 51 E N 0.039 120.006 120.200 -0.388 0.000 2.107 51 E HA -0.071 4.279 4.350 0.001 0.000 0.191 51 E C 2.292 178.788 176.600 -0.174 0.000 0.982 51 E CA 0.351 56.595 56.400 -0.260 0.000 0.809 51 E CB -0.323 29.336 29.700 -0.068 0.000 0.756 51 E HN 0.431 nan 8.360 nan 0.000 0.459 52 M N 0.777 120.279 119.600 -0.163 0.000 2.106 52 M HA -0.202 4.279 4.480 0.001 0.000 0.259 52 M C 2.152 178.393 176.300 -0.098 0.000 1.068 52 M CA 1.682 56.914 55.300 -0.114 0.000 1.100 52 M CB -0.362 32.169 32.600 -0.114 0.000 1.351 52 M HN -0.028 nan 8.290 nan 0.000 0.404 53 K N -0.836 119.473 120.400 -0.151 0.000 2.103 53 K HA -0.101 4.219 4.320 0.001 0.000 0.204 53 K C 1.660 178.270 176.600 0.017 0.000 1.052 53 K CA 1.194 57.429 56.287 -0.086 0.000 0.945 53 K CB -0.330 32.104 32.500 -0.111 0.000 0.722 53 K HN 0.543 nan 8.250 nan 0.000 0.443 54 H N 0.247 119.301 119.070 -0.026 0.000 2.352 54 H HA -0.109 4.447 4.556 0.000 0.000 0.299 54 H C 2.235 177.557 175.328 -0.010 0.000 1.097 54 H CA 0.734 56.776 56.048 -0.011 0.000 1.311 54 H CB -0.009 29.753 29.762 -0.000 0.000 1.377 54 H HN 0.271 nan 8.280 nan 0.000 0.504 55 A N 1.146 124.027 122.820 0.102 0.000 1.865 55 A HA -0.277 4.043 4.320 0.001 0.000 0.217 55 A C 2.077 179.680 177.584 0.031 0.000 1.191 55 A CA 2.039 54.103 52.037 0.045 0.000 0.623 55 A CB -0.598 18.405 19.000 0.005 0.000 0.826 55 A HN 0.428 nan 8.150 nan 0.000 0.444 56 D N -0.490 119.920 120.400 0.018 0.000 2.116 56 D HA -0.183 4.458 4.640 0.001 0.000 0.193 56 D C 1.918 178.232 176.300 0.023 0.000 0.998 56 D CA 1.833 55.840 54.000 0.011 0.000 0.836 56 D CB -0.232 40.568 40.800 -0.001 0.000 0.951 56 D HN 0.482 nan 8.370 nan 0.000 0.449 57 K N -0.506 119.916 120.400 0.037 0.000 2.057 57 K HA -0.087 4.234 4.320 0.001 0.000 0.207 57 K C 2.389 179.012 176.600 0.038 0.000 1.049 57 K CA 0.787 57.096 56.287 0.037 0.000 0.931 57 K CB -0.141 32.390 32.500 0.051 0.000 0.714 57 K HN 0.239 nan 8.250 nan 0.000 0.440 58 L N 0.595 121.844 121.223 0.042 0.000 2.046 58 L HA -0.192 4.148 4.340 0.001 0.000 0.208 58 L C 2.301 179.192 176.870 0.036 0.000 1.077 58 L CA 1.098 55.960 54.840 0.037 0.000 0.747 58 L CB -0.399 41.681 42.059 0.035 0.000 0.896 58 L HN 0.160 nan 8.230 nan 0.000 0.432 59 I N -0.215 120.373 120.570 0.030 0.000 2.179 59 I HA -0.295 3.876 4.170 0.001 0.000 0.242 59 I C 2.495 178.635 176.117 0.039 0.000 1.088 59 I CA 1.448 62.764 61.300 0.026 0.000 1.357 59 I CB -0.296 37.713 38.000 0.015 0.000 1.051 59 I HN 0.266 nan 8.210 nan 0.000 0.409 60 E N 0.226 120.450 120.200 0.040 0.000 2.058 60 E HA -0.292 4.059 4.350 0.001 0.000 0.194 60 E C 2.232 178.888 176.600 0.093 0.000 0.997 60 E CA 1.225 57.656 56.400 0.052 0.000 0.801 60 E CB -0.146 29.571 29.700 0.028 0.000 0.746 60 E HN 0.262 nan 8.360 nan 0.000 0.450 61 R N 1.299 121.851 120.500 0.087 0.000 2.070 61 R HA -0.109 4.231 4.340 0.001 0.000 0.233 61 R C 2.149 178.533 176.300 0.141 0.000 1.137 61 R CA 1.288 57.471 56.100 0.138 0.000 0.945 61 R CB -0.585 29.772 30.300 0.095 0.000 0.845 61 R HN 0.127 nan 8.270 nan 0.000 0.430 62 I N 0.313 120.929 120.570 0.078 0.000 2.185 62 I HA -0.327 3.844 4.170 0.001 0.000 0.246 62 I C 1.825 177.968 176.117 0.043 0.000 1.088 62 I CA 0.982 62.309 61.300 0.045 0.000 1.347 62 I CB -0.362 37.653 38.000 0.025 0.000 1.041 62 I HN 0.209 nan 8.210 nan 0.000 0.415 63 L N -0.138 121.125 121.223 0.066 0.000 2.027 63 L HA -0.206 4.135 4.340 0.001 0.000 0.206 63 L C 2.324 179.248 176.870 0.089 0.000 1.074 63 L CA 1.790 56.667 54.840 0.061 0.000 0.745 63 L CB -1.298 40.800 42.059 0.065 0.000 0.898 63 L HN 0.228 nan 8.230 nan 0.000 0.433 64 F N 0.160 120.110 119.950 0.001 0.000 2.161 64 F HA -0.192 4.335 4.527 0.001 0.000 0.300 64 F C 1.952 177.753 175.800 0.002 0.000 1.089 64 F CA 1.410 59.411 58.000 0.003 0.000 1.282 64 F CB -0.321 38.683 39.000 0.005 0.000 1.010 64 F HN 0.021 nan 8.300 nan 0.000 0.485 65 L N 0.222 121.333 121.223 -0.187 0.000 2.610 65 L HA 0.013 4.353 4.340 0.001 0.000 0.232 65 L C 0.578 177.341 176.870 -0.179 0.000 1.149 65 L CA 0.675 55.351 54.840 -0.273 0.000 0.872 65 L CB -0.800 41.192 42.059 -0.112 0.000 0.992 65 L HN 0.160 nan 8.230 nan 0.000 0.447 66 E N -0.369 119.757 120.200 -0.125 0.000 2.957 66 E HA -0.148 4.202 4.350 0.001 0.000 0.287 66 E C 0.598 177.165 176.600 -0.056 0.000 0.976 66 E CA 0.607 56.958 56.400 -0.082 0.000 0.907 66 E CB -1.206 28.435 29.700 -0.099 0.000 1.456 66 E HN 0.574 nan 8.360 nan 0.000 0.421 67 G N -0.388 108.387 108.800 -0.042 0.000 2.522 67 G HA2 0.620 4.581 3.960 0.001 0.000 0.304 67 G HA3 0.620 4.581 3.960 0.001 0.000 0.304 67 G C -0.391 174.498 174.900 -0.019 0.000 1.210 67 G CA -0.807 44.274 45.100 -0.030 0.000 0.960 67 G HN 0.079 nan 8.290 nan 0.000 0.497 68 L N 1.472 122.683 121.223 -0.019 0.000 2.276 68 L HA 0.296 4.636 4.340 0.001 0.000 0.286 68 L C -2.173 174.689 176.870 -0.013 0.000 1.024 68 L CA -1.655 53.176 54.840 -0.015 0.000 0.826 68 L CB 1.928 43.977 42.059 -0.018 0.000 1.211 68 L HN 0.257 nan 8.230 nan 0.000 0.422 69 P HA 0.045 nan 4.420 nan 0.000 0.271 69 P C -0.725 176.568 177.300 -0.011 0.000 1.220 69 P CA -0.242 62.855 63.100 -0.006 0.000 0.768 69 P CB 0.492 32.192 31.700 -0.000 0.000 0.848 70 N N 3.265 121.956 118.700 -0.014 0.000 2.462 70 N HA 0.145 4.885 4.740 0.001 0.000 0.242 70 N C -0.327 175.172 175.510 -0.018 0.000 1.010 70 N CA -0.136 52.903 53.050 -0.018 0.000 0.939 70 N CB 0.020 38.495 38.487 -0.021 0.000 1.127 70 N HN 0.175 nan 8.380 nan 0.000 0.509 71 L N 2.872 124.084 121.223 -0.019 0.000 2.857 71 L HA 0.264 4.605 4.340 0.001 0.000 0.249 71 L C 1.695 178.550 176.870 -0.025 0.000 1.172 71 L CA 0.136 54.963 54.840 -0.023 0.000 0.980 71 L CB 0.403 42.448 42.059 -0.023 0.000 1.299 71 L HN 0.499 nan 8.230 nan 0.000 0.535 72 Q N -0.238 119.548 119.800 -0.023 0.000 2.297 72 Q HA 0.078 4.418 4.340 0.001 0.000 0.203 72 Q C -0.179 175.807 176.000 -0.024 0.000 0.931 72 Q CA 0.846 56.635 55.803 -0.023 0.000 0.885 72 Q CB 0.565 29.290 28.738 -0.021 0.000 0.991 72 Q HN 0.217 nan 8.270 nan 0.000 0.498 73 D N 0.817 121.202 120.400 -0.024 0.000 2.274 73 D HA 0.261 4.902 4.640 0.001 0.000 0.239 73 D C -1.146 175.138 176.300 -0.026 0.000 1.104 73 D CA -0.233 53.753 54.000 -0.024 0.000 0.840 73 D CB 1.437 42.223 40.800 -0.023 0.000 1.100 73 D HN 0.111 nan 8.370 nan 0.000 0.477 74 L N 2.883 124.090 121.223 -0.027 0.000 2.345 74 L HA 0.495 4.836 4.340 0.001 0.000 0.274 74 L C 0.595 177.448 176.870 -0.028 0.000 0.999 74 L CA -0.403 54.418 54.840 -0.031 0.000 0.849 74 L CB 1.285 43.323 42.059 -0.035 0.000 1.220 74 L HN 0.382 nan 8.230 nan 0.000 0.422 75 G N 2.621 111.404 108.800 -0.027 0.000 2.590 75 G HA2 0.107 4.067 3.960 0.001 0.000 0.276 75 G HA3 0.107 4.067 3.960 0.001 0.000 0.276 75 G C -0.579 174.306 174.900 -0.024 0.000 1.337 75 G CA -0.532 44.555 45.100 -0.023 0.000 1.030 75 G HN 0.633 nan 8.290 nan 0.000 0.534 76 K N -0.219 120.170 120.400 -0.017 0.000 2.316 76 K HA 0.270 4.591 4.320 0.001 0.000 0.289 76 K C -0.330 176.260 176.600 -0.017 0.000 1.070 76 K CA -0.486 55.793 56.287 -0.013 0.000 0.928 76 K CB 0.152 32.649 32.500 -0.004 0.000 1.039 76 K HN 0.051 nan 8.250 nan 0.000 0.480 77 L N 5.627 126.835 121.223 -0.026 0.000 2.410 77 L HA 0.195 4.535 4.340 0.001 0.000 0.273 77 L C -0.111 176.755 176.870 -0.006 0.000 1.152 77 L CA 0.361 55.179 54.840 -0.035 0.000 0.855 77 L CB 0.133 42.159 42.059 -0.054 0.000 1.129 77 L HN 0.566 nan 8.230 nan 0.000 0.463 78 L N 5.260 126.493 121.223 0.016 0.000 2.287 78 L HA 0.393 4.733 4.340 0.001 0.000 0.280 78 L C -0.408 176.533 176.870 0.117 0.000 1.055 78 L CA -0.350 54.528 54.840 0.064 0.000 0.863 78 L CB 0.426 42.538 42.059 0.088 0.000 1.245 78 L HN 0.335 nan 8.230 nan 0.000 0.432 79 I N 2.550 123.187 120.570 0.113 0.000 2.321 79 I HA 0.389 4.559 4.170 0.001 0.000 0.291 79 I C 0.971 177.221 176.117 0.222 0.000 0.998 79 I CA -0.050 61.377 61.300 0.213 0.000 1.227 79 I CB 1.257 39.306 38.000 0.081 0.000 1.368 79 I HN 0.490 nan 8.210 nan 0.000 0.466 80 G N 4.582 113.541 108.800 0.264 0.000 2.547 80 G HA2 0.419 4.379 3.960 0.001 0.000 0.291 80 G HA3 0.419 4.379 3.960 0.001 0.000 0.291 80 G C 0.351 175.284 174.900 0.054 0.000 1.211 80 G CA -0.219 44.914 45.100 0.055 0.000 0.950 80 G HN 0.707 nan 8.290 nan 0.000 0.504 81 E N -1.015 119.223 120.200 0.063 0.000 2.434 81 E HA 0.069 4.419 4.350 0.001 0.000 0.207 81 E C 0.095 176.791 176.600 0.160 0.000 0.929 81 E CA 0.053 56.525 56.400 0.120 0.000 1.001 81 E CB 0.515 30.263 29.700 0.081 0.000 1.016 81 E HN 0.615 nan 8.360 nan 0.000 0.502 82 N N -1.069 117.679 118.700 0.081 0.000 2.831 82 N HA 0.009 4.750 4.740 0.001 0.000 0.276 82 N C 0.549 176.123 175.510 0.107 0.000 1.416 82 N CA -0.252 52.825 53.050 0.045 0.000 0.799 82 N CB 0.664 39.124 38.487 -0.045 0.000 1.554 82 N HN -0.193 nan 8.380 nan 0.000 0.541 83 T N -1.888 112.788 114.554 0.204 0.000 2.857 83 T HA -0.141 4.210 4.350 0.001 0.000 0.266 83 T C 1.381 176.225 174.700 0.240 0.000 1.048 83 T CA 1.623 63.982 62.100 0.432 0.000 1.139 83 T CB -0.387 68.914 68.868 0.723 0.000 0.874 83 T HN 0.532 nan 8.240 nan 0.000 0.455 84 Q N 0.277 120.137 119.800 0.100 0.000 2.096 84 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 84 Q C 2.400 178.411 176.000 0.019 0.000 0.982 84 Q CA 1.910 57.725 55.803 0.022 0.000 0.850 84 Q CB -0.068 28.662 28.738 -0.014 0.000 0.901 84 Q HN 0.690 nan 8.270 nan 0.000 0.422 85 E N -0.480 119.731 120.200 0.019 0.000 2.106 85 E HA -0.166 4.185 4.350 0.001 0.000 0.192 85 E C 1.946 178.531 176.600 -0.025 0.000 0.984 85 E CA 0.985 57.387 56.400 0.004 0.000 0.806 85 E CB 0.024 29.728 29.700 0.008 0.000 0.750 85 E HN 0.422 nan 8.360 nan 0.000 0.458 86 M N 0.272 119.810 119.600 -0.104 0.000 2.099 86 M HA -0.159 4.321 4.480 0.001 0.000 0.262 86 M C 2.257 178.514 176.300 -0.072 0.000 1.067 86 M CA 1.324 56.386 55.300 -0.396 0.000 1.124 86 M CB -0.205 31.886 32.600 -0.849 0.000 1.353 86 M HN 0.089 nan 8.290 nan 0.000 0.410 87 L N -0.405 120.881 121.223 0.106 0.000 2.083 87 L HA -0.228 4.112 4.340 0.001 0.000 0.209 87 L C 2.653 179.548 176.870 0.042 0.000 1.083 87 L CA 1.145 56.052 54.840 0.111 0.000 0.752 87 L CB -0.642 41.436 42.059 0.032 0.000 0.899 87 L HN 0.308 nan 8.230 nan 0.000 0.433 88 Q N -0.503 119.311 119.800 0.023 0.000 2.123 88 Q HA -0.153 4.188 4.340 0.001 0.000 0.199 88 Q C 2.337 178.367 176.000 0.050 0.000 0.966 88 Q CA 1.797 57.608 55.803 0.014 0.000 0.845 88 Q CB -0.447 28.293 28.738 0.003 0.000 0.907 88 Q HN 0.467 nan 8.270 nan 0.000 0.439 89 C N 0.956 120.306 119.300 0.084 0.000 2.413 89 C HA -0.133 4.327 4.460 0.001 0.000 0.276 89 C C 1.996 177.101 174.990 0.192 0.000 1.248 89 C CA 1.048 60.151 59.018 0.142 0.000 1.742 89 C CB -0.908 26.961 27.740 0.214 0.000 2.017 89 C HN 0.583 nan 8.230 nan 0.000 0.481 90 D N 0.352 120.888 120.400 0.227 0.000 2.144 90 D HA -0.081 4.559 4.640 0.001 0.000 0.200 90 D C 1.887 178.245 176.300 0.096 0.000 0.978 90 D CA 0.724 54.880 54.000 0.260 0.000 0.833 90 D CB -0.534 40.368 40.800 0.171 0.000 0.961 90 D HN 0.334 nan 8.370 nan 0.000 0.470 91 L N 1.216 122.455 121.223 0.026 0.000 2.027 91 L HA -0.087 4.253 4.340 0.001 0.000 0.206 91 L C 1.494 178.375 176.870 0.019 0.000 1.074 91 L CA 1.607 56.435 54.840 -0.020 0.000 0.745 91 L CB -0.708 41.332 42.059 -0.032 0.000 0.898 91 L HN -0.124 nan 8.230 nan 0.000 0.433 92 N N -0.259 118.465 118.700 0.040 0.000 2.104 92 N HA -0.215 4.525 4.740 0.001 0.000 0.190 92 N C 1.822 177.367 175.510 0.059 0.000 1.024 92 N CA 1.690 54.766 53.050 0.044 0.000 0.853 92 N CB -0.577 37.938 38.487 0.046 0.000 1.008 92 N HN 0.318 nan 8.380 nan 0.000 0.424 93 L N 1.887 123.164 121.223 0.090 0.000 2.046 93 L HA -0.091 4.250 4.340 0.001 0.000 0.208 93 L C 2.024 178.951 176.870 0.096 0.000 1.077 93 L CA 1.639 56.536 54.840 0.095 0.000 0.747 93 L CB -0.436 41.701 42.059 0.129 0.000 0.896 93 L HN 0.062 nan 8.230 nan 0.000 0.432 94 E N -0.308 119.954 120.200 0.104 0.000 2.085 94 E HA -0.233 4.117 4.350 0.001 0.000 0.194 94 E C 2.314 178.952 176.600 0.065 0.000 0.994 94 E CA 1.534 57.989 56.400 0.092 0.000 0.801 94 E CB -0.443 29.273 29.700 0.026 0.000 0.743 94 E HN 0.513 nan 8.360 nan 0.000 0.453 95 L N 0.868 122.118 121.223 0.045 0.000 2.046 95 L HA -0.207 4.133 4.340 0.001 0.000 0.208 95 L C 2.569 179.463 176.870 0.040 0.000 1.077 95 L CA 1.197 56.059 54.840 0.037 0.000 0.747 95 L CB -0.410 41.665 42.059 0.027 0.000 0.896 95 L HN 0.053 nan 8.230 nan 0.000 0.432 96 K N 0.836 121.261 120.400 0.043 0.000 2.026 96 K HA -0.146 4.175 4.320 0.001 0.000 0.208 96 K C 2.008 178.634 176.600 0.044 0.000 1.048 96 K CA 1.785 58.096 56.287 0.040 0.000 0.929 96 K CB -0.493 32.029 32.500 0.037 0.000 0.713 96 K HN 0.204 nan 8.250 nan 0.000 0.439 97 A N -0.443 122.409 122.820 0.054 0.000 1.933 97 A HA -0.158 4.162 4.320 0.001 0.000 0.218 97 A C 2.391 180.006 177.584 0.052 0.000 1.175 97 A CA 2.372 54.443 52.037 0.058 0.000 0.628 97 A CB -1.232 17.818 19.000 0.083 0.000 0.814 97 A HN 0.533 nan 8.150 nan 0.000 0.444 98 T N -1.087 113.498 114.554 0.052 0.000 2.896 98 T HA -0.088 4.262 4.350 0.001 0.000 0.263 98 T C 1.981 176.702 174.700 0.034 0.000 1.050 98 T CA 1.678 63.804 62.100 0.042 0.000 1.140 98 T CB -0.275 68.620 68.868 0.045 0.000 0.877 98 T HN 0.592 nan 8.240 nan 0.000 0.457 99 K N 0.416 120.838 120.400 0.036 0.000 2.032 99 K HA -0.175 4.145 4.320 0.001 0.000 0.209 99 K C 1.779 178.403 176.600 0.040 0.000 1.048 99 K CA 2.157 58.465 56.287 0.034 0.000 0.927 99 K CB -0.295 32.225 32.500 0.033 0.000 0.712 99 K HN 0.267 nan 8.250 nan 0.000 0.441 100 D N 0.800 121.229 120.400 0.048 0.000 2.149 100 D HA -0.153 4.487 4.640 0.001 0.000 0.198 100 D C 1.924 178.257 176.300 0.054 0.000 0.990 100 D CA 0.714 54.752 54.000 0.065 0.000 0.839 100 D CB -0.088 40.750 40.800 0.064 0.000 0.948 100 D HN 0.159 nan 8.370 nan 0.000 0.460 101 L N 0.891 122.133 121.223 0.031 0.000 2.083 101 L HA -0.074 4.267 4.340 0.001 0.000 0.209 101 L C 2.333 179.196 176.870 -0.012 0.000 1.083 101 L CA 1.332 56.175 54.840 0.006 0.000 0.752 101 L CB -0.704 41.357 42.059 0.003 0.000 0.899 101 L HN -0.018 nan 8.230 nan 0.000 0.433 102 R N -0.543 119.957 120.500 0.001 0.000 2.081 102 R HA -0.150 4.190 4.340 0.001 0.000 0.235 102 R C 2.032 178.317 176.300 -0.025 0.000 1.131 102 R CA 1.373 57.469 56.100 -0.006 0.000 0.960 102 R CB -0.125 30.180 30.300 0.009 0.000 0.856 102 R HN 0.501 nan 8.270 nan 0.000 0.436 103 E N 0.236 120.427 120.200 -0.015 0.000 2.152 103 E HA -0.090 4.260 4.350 0.001 0.000 0.192 103 E C 1.969 178.431 176.600 -0.231 0.000 0.983 103 E CA 0.854 57.238 56.400 -0.027 0.000 0.818 103 E CB -0.004 29.754 29.700 0.096 0.000 0.758 103 E HN 0.326 nan 8.360 nan 0.000 0.467 104 A N 1.171 123.819 122.820 -0.287 0.000 1.930 104 A HA -0.140 4.180 4.320 0.001 0.000 0.217 104 A C 2.140 179.556 177.584 -0.279 0.000 1.175 104 A CA 0.961 52.680 52.037 -0.530 0.000 0.627 104 A CB -0.436 18.462 19.000 -0.169 0.000 0.815 104 A HN 0.119 nan 8.150 nan 0.000 0.443 105 I N -0.663 119.826 120.570 -0.134 0.000 2.353 105 I HA -0.172 3.998 4.170 0.001 0.000 0.248 105 I C 2.323 178.406 176.117 -0.057 0.000 1.119 105 I CA 0.696 61.955 61.300 -0.068 0.000 1.417 105 I CB -0.206 37.775 38.000 -0.031 0.000 1.078 105 I HN 0.138 nan 8.210 nan 0.000 0.421 106 V N 0.478 120.352 119.914 -0.066 0.000 2.250 106 V HA -0.408 3.712 4.120 0.001 0.000 0.250 106 V C 2.431 178.470 176.094 -0.091 0.000 1.060 106 V CA 2.519 64.781 62.300 -0.064 0.000 1.030 106 V CB -0.919 30.869 31.823 -0.059 0.000 0.643 106 V HN 0.478 nan 8.190 nan 0.000 0.445 107 H N -1.405 117.559 119.070 -0.177 0.000 2.353 107 H HA -0.192 4.364 4.556 0.001 0.000 0.300 107 H C 2.330 177.575 175.328 -0.138 0.000 1.090 107 H CA 2.270 58.224 56.048 -0.156 0.000 1.327 107 H CB -0.150 29.473 29.762 -0.232 0.000 1.383 107 H HN 0.472 nan 8.280 nan 0.000 0.508 108 C N 0.142 119.447 119.300 0.009 0.000 2.429 108 C HA -0.113 4.348 4.460 0.001 0.000 0.277 108 C C 2.634 177.550 174.990 -0.123 0.000 1.262 108 C CA 1.330 60.320 59.018 -0.047 0.000 1.733 108 C CB -0.582 27.129 27.740 -0.048 0.000 2.010 108 C HN 0.672 nan 8.230 nan 0.000 0.483 109 E N 1.109 121.263 120.200 -0.076 0.000 2.051 109 E HA -0.245 4.106 4.350 0.001 0.000 0.192 109 E C 2.257 178.811 176.600 -0.076 0.000 0.991 109 E CA 1.728 58.106 56.400 -0.037 0.000 0.799 109 E CB -0.576 29.151 29.700 0.044 0.000 0.748 109 E HN 0.707 nan 8.360 nan 0.000 0.449 110 Q N 0.175 119.897 119.800 -0.131 0.000 2.135 110 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 110 Q C 1.685 177.472 176.000 -0.355 0.000 0.981 110 Q CA 2.181 57.861 55.803 -0.206 0.000 0.856 110 Q CB -0.030 28.551 28.738 -0.263 0.000 0.902 110 Q HN 0.370 nan 8.270 nan 0.000 0.425 111 V N -3.383 116.349 119.914 -0.302 0.000 3.444 111 V HA 0.180 4.301 4.120 0.001 0.000 0.308 111 V C -0.456 175.414 176.094 -0.373 0.000 1.371 111 V CA 0.088 62.171 62.300 -0.362 0.000 1.141 111 V CB -0.522 31.223 31.823 -0.129 0.000 1.037 111 V HN 0.446 nan 8.190 nan 0.000 0.433 112 H N -0.476 118.384 119.070 -0.350 0.000 2.936 112 H HA -0.145 4.412 4.556 0.000 0.000 0.276 112 H C 0.305 175.180 175.328 -0.754 0.000 1.216 112 H CA 1.176 56.796 56.048 -0.713 0.000 1.132 112 H CB -2.019 27.625 29.762 -0.197 0.000 1.303 112 H HN 0.757 nan 8.280 nan 0.000 0.370 113 D N 0.266 120.411 120.400 -0.425 0.000 2.563 113 D HA 0.123 4.763 4.640 0.001 0.000 0.222 113 D C 0.890 177.068 176.300 -0.203 0.000 1.145 113 D CA -0.327 53.544 54.000 -0.214 0.000 1.001 113 D CB -0.454 40.297 40.800 -0.081 0.000 1.049 113 D HN 0.223 nan 8.370 nan 0.000 0.515 114 Y N 0.990 121.338 120.300 0.079 0.000 2.314 114 Y HA -0.113 4.438 4.550 0.000 0.000 0.293 114 Y C 2.328 178.255 175.900 0.045 0.000 1.129 114 Y CA 0.334 58.468 58.100 0.056 0.000 1.201 114 Y CB -0.288 38.200 38.460 0.046 0.000 0.999 114 Y HN 0.203 nan 8.280 nan 0.000 0.541 115 V N -1.264 118.756 119.914 0.177 0.000 2.307 115 V HA -0.252 3.869 4.120 0.001 0.000 0.245 115 V C 2.282 178.425 176.094 0.081 0.000 1.045 115 V CA 2.047 64.416 62.300 0.115 0.000 1.024 115 V CB -0.956 30.932 31.823 0.108 0.000 0.651 115 V HN 0.300 nan 8.190 nan 0.000 0.449 116 S N -0.379 115.365 115.700 0.072 0.000 2.370 116 S HA -0.262 4.209 4.470 0.001 0.000 0.226 116 S C 2.114 176.734 174.600 0.033 0.000 1.033 116 S CA 2.002 60.231 58.200 0.049 0.000 1.011 116 S CB -0.444 62.777 63.200 0.036 0.000 0.852 116 S HN 0.564 nan 8.310 nan 0.000 0.457 117 R N 1.121 121.643 120.500 0.036 0.000 2.096 117 R HA -0.183 4.157 4.340 0.001 0.000 0.240 117 R C 1.756 178.084 176.300 0.046 0.000 1.139 117 R CA 2.073 58.197 56.100 0.040 0.000 0.952 117 R CB -0.451 29.893 30.300 0.074 0.000 0.854 117 R HN 0.271 nan 8.270 nan 0.000 0.436 118 D N 0.119 120.557 120.400 0.064 0.000 2.117 118 D HA -0.152 4.489 4.640 0.001 0.000 0.197 118 D C 1.887 178.201 176.300 0.024 0.000 0.987 118 D CA 0.925 54.954 54.000 0.047 0.000 0.829 118 D CB -0.006 40.826 40.800 0.053 0.000 0.961 118 D HN 0.208 nan 8.370 nan 0.000 0.460 119 L N 0.128 121.363 121.223 0.021 0.000 2.012 119 L HA -0.177 4.163 4.340 0.001 0.000 0.210 119 L C 2.112 178.972 176.870 -0.018 0.000 1.073 119 L CA 1.126 55.969 54.840 0.005 0.000 0.748 119 L CB -0.233 41.835 42.059 0.014 0.000 0.891 119 L HN 0.178 nan 8.230 nan 0.000 0.431 120 L N -0.534 120.681 121.223 -0.014 0.000 2.083 120 L HA -0.262 4.078 4.340 0.001 0.000 0.209 120 L C 2.836 179.686 176.870 -0.034 0.000 1.083 120 L CA 1.221 56.043 54.840 -0.031 0.000 0.752 120 L CB -0.652 41.394 42.059 -0.022 0.000 0.899 120 L HN 0.092 nan 8.230 nan 0.000 0.433 121 K N -0.788 119.605 120.400 -0.012 0.000 2.097 121 K HA -0.144 4.177 4.320 0.001 0.000 0.205 121 K C 1.656 178.248 176.600 -0.014 0.000 1.050 121 K CA 1.331 57.615 56.287 -0.005 0.000 0.938 121 K CB -0.604 31.904 32.500 0.013 0.000 0.718 121 K HN 0.454 nan 8.250 nan 0.000 0.442 122 D N 0.369 120.757 120.400 -0.019 0.000 2.117 122 D HA -0.007 4.633 4.640 0.001 0.000 0.198 122 D C 1.890 178.148 176.300 -0.070 0.000 0.982 122 D CA 1.130 55.117 54.000 -0.021 0.000 0.828 122 D CB -0.223 40.573 40.800 -0.006 0.000 0.967 122 D HN 0.269 nan 8.370 nan 0.000 0.464 123 I N 0.489 120.970 120.570 -0.148 0.000 2.315 123 I HA -0.222 3.948 4.170 0.001 0.000 0.248 123 I C 2.350 178.349 176.117 -0.197 0.000 1.117 123 I CA 0.425 61.512 61.300 -0.355 0.000 1.404 123 I CB -0.057 37.702 38.000 -0.401 0.000 1.071 123 I HN -0.015 nan 8.210 nan 0.000 0.419 124 L N 0.931 122.102 121.223 -0.087 0.000 2.056 124 L HA -0.215 4.126 4.340 0.001 0.000 0.207 124 L C 2.455 179.332 176.870 0.012 0.000 1.078 124 L CA 1.872 56.697 54.840 -0.025 0.000 0.749 124 L CB -0.638 41.416 42.059 -0.008 0.000 0.901 124 L HN 0.251 nan 8.230 nan 0.000 0.433 125 E N -1.113 119.095 120.200 0.013 0.000 2.085 125 E HA -0.278 4.072 4.350 0.001 0.000 0.194 125 E C 2.220 178.863 176.600 0.070 0.000 0.994 125 E CA 1.382 57.807 56.400 0.041 0.000 0.801 125 E CB -0.204 29.517 29.700 0.036 0.000 0.743 125 E HN 0.598 nan 8.360 nan 0.000 0.453 126 S N 0.081 115.824 115.700 0.071 0.000 2.383 126 S HA -0.144 4.326 4.470 0.001 0.000 0.227 126 S C 1.720 176.434 174.600 0.191 0.000 1.026 126 S CA 1.203 59.488 58.200 0.142 0.000 0.981 126 S CB -0.210 63.123 63.200 0.222 0.000 0.818 126 S HN 0.291 nan 8.310 nan 0.000 0.472 127 E N 1.225 121.521 120.200 0.160 0.000 2.150 127 E HA -0.081 4.269 4.350 0.001 0.000 0.193 127 E C 2.004 178.712 176.600 0.180 0.000 0.985 127 E CA 0.909 57.432 56.400 0.206 0.000 0.814 127 E CB -0.427 29.361 29.700 0.146 0.000 0.752 127 E HN 0.731 nan 8.360 nan 0.000 0.466 128 E N 0.875 121.152 120.200 0.128 0.000 2.150 128 E HA -0.137 4.213 4.350 0.001 0.000 0.193 128 E C 1.890 178.573 176.600 0.139 0.000 0.985 128 E CA 0.576 57.043 56.400 0.111 0.000 0.814 128 E CB 0.011 29.758 29.700 0.077 0.000 0.752 128 E HN 0.372 nan 8.360 nan 0.000 0.466 129 E N -0.121 120.175 120.200 0.161 0.000 2.106 129 E HA -0.190 4.161 4.350 0.001 0.000 0.192 129 E C 1.970 178.740 176.600 0.283 0.000 0.984 129 E CA 0.752 57.264 56.400 0.188 0.000 0.806 129 E CB -0.135 29.663 29.700 0.163 0.000 0.750 129 E HN 0.410 nan 8.360 nan 0.000 0.458 130 H N 0.329 119.505 119.070 0.176 0.000 2.357 130 H HA -0.057 4.500 4.556 0.000 0.000 0.301 130 H C 2.186 177.642 175.328 0.213 0.000 1.082 130 H CA 0.861 57.040 56.048 0.218 0.000 1.342 130 H CB 0.174 30.054 29.762 0.197 0.000 1.389 130 H HN 0.083 nan 8.280 nan 0.000 0.511 131 I N 0.622 121.305 120.570 0.188 0.000 2.226 131 I HA -0.264 3.907 4.170 0.001 0.000 0.245 131 I C 2.317 178.482 176.117 0.080 0.000 1.100 131 I CA 1.495 62.836 61.300 0.069 0.000 1.374 131 I CB -0.198 37.837 38.000 0.058 0.000 1.057 131 I HN 0.356 nan 8.210 nan 0.000 0.413 132 D N 0.134 120.610 120.400 0.127 0.000 2.097 132 D HA -0.277 4.363 4.640 0.001 0.000 0.195 132 D C 2.104 178.472 176.300 0.113 0.000 0.989 132 D CA 1.384 55.446 54.000 0.104 0.000 0.827 132 D CB -0.218 40.654 40.800 0.120 0.000 0.966 132 D HN 0.390 nan 8.370 nan 0.000 0.456 133 Y N 0.519 120.874 120.300 0.091 0.000 2.128 133 Y HA -0.190 4.361 4.550 0.001 0.000 0.284 133 Y C 1.930 177.837 175.900 0.011 0.000 1.154 133 Y CA 1.325 59.465 58.100 0.066 0.000 1.149 133 Y CB -0.562 37.989 38.460 0.151 0.000 0.976 133 Y HN -0.010 nan 8.280 nan 0.000 0.505 134 L N 0.981 122.087 121.223 -0.195 0.000 2.017 134 L HA -0.183 4.157 4.340 0.001 0.000 0.208 134 L C 2.389 179.098 176.870 -0.269 0.000 1.073 134 L CA 1.957 56.605 54.840 -0.320 0.000 0.745 134 L CB -1.401 40.573 42.059 -0.142 0.000 0.894 134 L HN 0.370 nan 8.230 nan 0.000 0.432 135 E N -1.409 118.700 120.200 -0.152 0.000 2.106 135 E HA -0.172 4.179 4.350 0.001 0.000 0.192 135 E C 1.927 178.437 176.600 -0.151 0.000 0.984 135 E CA 1.567 57.893 56.400 -0.123 0.000 0.806 135 E CB -0.039 29.623 29.700 -0.063 0.000 0.750 135 E HN 0.478 nan 8.360 nan 0.000 0.458 136 T N 1.244 115.704 114.554 -0.157 0.000 2.821 136 T HA -0.140 4.210 4.350 0.001 0.000 0.267 136 T C 1.729 176.300 174.700 -0.216 0.000 1.046 136 T CA 0.903 62.920 62.100 -0.138 0.000 1.139 136 T CB -0.055 68.772 68.868 -0.067 0.000 0.871 136 T HN 0.065 nan 8.240 nan 0.000 0.454 137 Q N 0.636 120.215 119.800 -0.369 0.000 2.046 137 Q HA 0.064 4.405 4.340 0.001 0.000 0.200 137 Q C 2.390 178.077 176.000 -0.523 0.000 0.975 137 Q CA 0.816 56.337 55.803 -0.470 0.000 0.836 137 Q CB -0.857 27.524 28.738 -0.595 0.000 0.896 137 Q HN 0.334 nan 8.270 nan 0.000 0.428 138 L N 0.407 121.406 121.223 -0.374 0.000 2.042 138 L HA -0.089 4.251 4.340 0.001 0.000 0.210 138 L C 2.282 179.012 176.870 -0.234 0.000 1.076 138 L CA 2.142 56.811 54.840 -0.286 0.000 0.749 138 L CB -1.700 40.246 42.059 -0.188 0.000 0.893 138 L HN 0.321 nan 8.230 nan 0.000 0.432 139 G N -1.275 107.414 108.800 -0.185 0.000 2.432 139 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 139 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 139 G C 1.759 176.582 174.900 -0.128 0.000 1.135 139 G CA 0.528 45.552 45.100 -0.126 0.000 0.767 139 G HN 0.360 nan 8.290 nan 0.000 0.550 140 L N -0.033 121.089 121.223 -0.168 0.000 2.156 140 L HA 0.098 4.438 4.340 0.001 0.000 0.208 140 L C 2.767 179.557 176.870 -0.132 0.000 1.095 140 L CA 0.334 55.114 54.840 -0.101 0.000 0.770 140 L CB -0.229 41.826 42.059 -0.007 0.000 0.914 140 L HN 0.186 nan 8.230 nan 0.000 0.439 141 I N -0.645 119.731 120.570 -0.322 0.000 2.208 141 I HA -0.300 3.870 4.170 0.001 0.000 0.245 141 I C 2.611 178.662 176.117 -0.110 0.000 1.097 141 I CA 0.981 62.129 61.300 -0.255 0.000 1.363 141 I CB -0.263 37.522 38.000 -0.358 0.000 1.051 141 I HN 0.334 nan 8.210 nan 0.000 0.413 142 Q N 0.901 120.636 119.800 -0.108 0.000 2.135 142 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 142 Q C 2.124 178.101 176.000 -0.038 0.000 0.981 142 Q CA 1.573 57.338 55.803 -0.064 0.000 0.856 142 Q CB -0.284 28.416 28.738 -0.063 0.000 0.902 142 Q HN 0.544 nan 8.270 nan 0.000 0.425 143 K N -0.128 120.252 120.400 -0.033 0.000 2.098 143 K HA -0.010 4.310 4.320 0.001 0.000 0.203 143 K C 1.952 178.555 176.600 0.006 0.000 1.051 143 K CA 1.266 57.546 56.287 -0.011 0.000 0.957 143 K CB 0.278 32.774 32.500 -0.007 0.000 0.738 143 K HN 0.202 nan 8.250 nan 0.000 0.447 144 V N -2.612 117.316 119.914 0.023 0.000 3.643 144 V HA 0.371 4.491 4.120 0.001 0.000 0.280 144 V C 0.442 176.561 176.094 0.041 0.000 1.351 144 V CA 0.174 62.498 62.300 0.041 0.000 1.073 144 V CB -0.236 31.633 31.823 0.076 0.000 0.863 144 V HN 0.332 nan 8.190 nan 0.000 0.436 145 G N 0.399 109.216 108.800 0.028 0.000 2.705 145 G HA2 -0.130 3.830 3.960 0.001 0.000 0.686 145 G HA3 -0.130 3.830 3.960 0.001 0.000 0.686 145 G C -0.314 174.617 174.900 0.052 0.000 1.285 145 G CA -0.076 45.037 45.100 0.022 0.000 0.800 145 G HN 0.763 nan 8.290 nan 0.000 0.611 146 L N 0.726 121.968 121.223 0.032 0.000 2.012 146 L HA 0.031 4.372 4.340 0.001 0.000 0.210 146 L C 2.596 179.519 176.870 0.088 0.000 1.073 146 L CA 3.120 57.992 54.840 0.055 0.000 0.748 146 L CB -0.656 41.412 42.059 0.015 0.000 0.891 146 L HN 0.826 nan 8.230 nan 0.000 0.431 147 E N -0.607 119.620 120.200 0.046 0.000 2.051 147 E HA -0.234 4.116 4.350 0.001 0.000 0.192 147 E C 1.953 178.574 176.600 0.035 0.000 0.991 147 E CA 1.334 57.752 56.400 0.030 0.000 0.799 147 E CB -0.253 29.451 29.700 0.008 0.000 0.748 147 E HN 0.526 nan 8.360 nan 0.000 0.449 148 N N 0.388 119.114 118.700 0.043 0.000 2.104 148 N HA -0.197 4.543 4.740 0.001 0.000 0.190 148 N C 1.613 177.158 175.510 0.059 0.000 1.024 148 N CA 1.038 54.109 53.050 0.035 0.000 0.853 148 N CB -0.511 37.999 38.487 0.038 0.000 1.008 148 N HN 0.252 nan 8.380 nan 0.000 0.424 149 Y N 1.302 121.610 120.300 0.013 0.000 2.181 149 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 149 Y C 2.055 178.026 175.900 0.119 0.000 1.146 149 Y CA 1.331 59.468 58.100 0.061 0.000 1.164 149 Y CB -0.294 38.173 38.460 0.012 0.000 0.982 149 Y HN -0.007 nan 8.280 nan 0.000 0.515 150 L N 0.022 121.299 121.223 0.091 0.000 2.056 150 L HA -0.228 4.112 4.340 0.001 0.000 0.207 150 L C 2.651 179.480 176.870 -0.069 0.000 1.078 150 L CA 1.732 56.576 54.840 0.006 0.000 0.749 150 L CB -0.869 41.224 42.059 0.056 0.000 0.901 150 L HN 0.279 nan 8.230 nan 0.000 0.433 151 Q N 0.317 120.076 119.800 -0.069 0.000 2.096 151 Q HA -0.249 4.091 4.340 0.001 0.000 0.208 151 Q C 2.156 178.042 176.000 -0.190 0.000 0.993 151 Q CA 2.345 58.077 55.803 -0.117 0.000 0.862 151 Q CB -0.039 28.651 28.738 -0.081 0.000 0.915 151 Q HN 0.406 nan 8.270 nan 0.000 0.416 152 S N -0.590 114.974 115.700 -0.227 0.000 2.507 152 S HA -0.083 4.387 4.470 0.001 0.000 0.235 152 S C 0.202 174.421 174.600 -0.636 0.000 0.988 152 S CA 0.715 58.684 58.200 -0.386 0.000 0.944 152 S CB -0.095 62.849 63.200 -0.426 0.000 0.762 152 S HN 0.484 nan 8.310 nan 0.000 0.526 153 H N -0.791 118.081 119.070 -0.331 0.000 2.469 153 H HA 0.421 4.977 4.556 0.000 0.000 0.286 153 H C 1.253 176.457 175.328 -0.206 0.000 1.106 153 H CA -0.146 55.721 56.048 -0.301 0.000 1.055 153 H CB 0.095 29.588 29.762 -0.448 0.000 1.618 153 H HN 0.215 nan 8.280 nan 0.000 0.559 154 M N -0.528 118.968 119.600 -0.173 0.000 2.191 154 M HA 0.051 4.532 4.480 0.001 0.000 0.262 154 M C 0.035 176.258 176.300 -0.128 0.000 1.083 154 M CA 1.328 56.507 55.300 -0.202 0.000 1.154 154 M CB 0.390 32.734 32.600 -0.427 0.000 1.344 154 M HN 0.350 nan 8.290 nan 0.000 0.431 155 H N 0.429 119.471 119.070 -0.047 0.000 2.458 155 H HA 0.251 4.807 4.556 0.001 0.000 0.330 155 H C -0.588 174.710 175.328 -0.050 0.000 1.111 155 H CA -0.923 55.101 56.048 -0.040 0.000 1.245 155 H CB 1.049 30.785 29.762 -0.044 0.000 1.456 155 H HN 0.233 nan 8.280 nan 0.000 0.488 156 E N 0.000 120.258 120.200 0.097 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.420 56.400 0.034 0.000 0.976 156 E CB 0.000 29.713 29.700 0.021 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440