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 2p9j_1_G DATA FIRST_RESID 1 DATA SEQUENCE ALRDRVKKLK LLIXDIDGVL TDGKLYYXXX XXTIKVFNVL DGIGIKLLQK DATA SEQUENCE XGITLAVISG RDSXXLITRL KELGVEEIYT GXXXKLEIYE KIKEKYSLKD DATA SEQUENCE EEIGFIGDDV VDIEVXKKVG FPVAVRNAVE EVRKVAVYIT QRNGGEGALR DATA SEQUENCE EVAELIHFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.078 52.037 0.068 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 L N 0.123 121.410 121.223 0.107 0.000 2.043 2 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 2 L C 2.678 179.578 176.870 0.051 0.000 1.075 2 L CA 1.964 56.883 54.840 0.131 0.000 0.752 2 L CB -0.353 41.785 42.059 0.132 0.000 0.891 2 L HN 0.861 nan 8.230 nan 0.000 0.432 3 R N -0.262 120.253 120.500 0.026 0.000 2.115 3 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 3 R C 1.839 178.120 176.300 -0.031 0.000 1.111 3 R CA 1.340 57.430 56.100 -0.017 0.000 0.976 3 R CB -0.272 30.023 30.300 -0.010 0.000 0.870 3 R HN 0.429 nan 8.270 nan 0.000 0.445 4 D N 0.171 120.569 120.400 -0.003 0.000 2.123 4 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 4 D C 1.876 178.171 176.300 -0.009 0.000 0.976 4 D CA 1.164 55.162 54.000 -0.003 0.000 0.831 4 D CB -0.111 40.700 40.800 0.018 0.000 0.974 4 D HN 0.224 nan 8.370 nan 0.000 0.469 5 R N 0.411 120.917 120.500 0.011 0.000 2.093 5 R HA 0.049 4.388 4.340 -0.000 0.000 0.224 5 R C 2.326 178.553 176.300 -0.122 0.000 1.101 5 R CA 0.360 56.474 56.100 0.023 0.000 0.979 5 R CB -0.276 30.125 30.300 0.168 0.000 0.877 5 R HN 0.053 nan 8.270 nan 0.000 0.441 6 V N 1.795 121.560 119.914 -0.248 0.000 2.626 6 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 6 V C 2.250 178.208 176.094 -0.227 0.000 1.067 6 V CA 1.613 63.665 62.300 -0.412 0.000 1.081 6 V CB -0.336 31.247 31.823 -0.401 0.000 0.686 6 V HN 0.198 nan 8.190 nan 0.000 0.468 7 K N 0.904 121.221 120.400 -0.138 0.000 2.148 7 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 7 K C 1.959 178.516 176.600 -0.072 0.000 1.050 7 K CA 1.515 57.745 56.287 -0.094 0.000 0.942 7 K CB -0.144 32.317 32.500 -0.066 0.000 0.724 7 K HN 0.375 nan 8.250 nan 0.000 0.446 8 K N -0.108 120.257 120.400 -0.059 0.000 2.361 8 K HA 0.034 4.353 4.320 -0.000 0.000 0.196 8 K C -0.079 176.502 176.600 -0.033 0.000 1.039 8 K CA -0.218 56.051 56.287 -0.030 0.000 1.001 8 K CB -0.028 32.470 32.500 -0.002 0.000 0.795 8 K HN 0.039 nan 8.250 nan 0.000 0.495 9 L N 2.231 123.412 121.223 -0.071 0.000 2.584 9 L HA -0.096 4.243 4.340 -0.000 0.000 0.272 9 L C 0.581 177.423 176.870 -0.046 0.000 1.195 9 L CA 1.162 55.962 54.840 -0.067 0.000 0.920 9 L CB 0.244 42.202 42.059 -0.169 0.000 1.173 9 L HN 0.018 nan 8.230 nan 0.000 0.489 10 K N 4.370 124.759 120.400 -0.018 0.000 2.511 10 K HA 0.298 4.618 4.320 -0.000 0.000 0.206 10 K C -0.608 175.968 176.600 -0.041 0.000 1.333 10 K CA -0.225 56.048 56.287 -0.022 0.000 0.957 10 K CB 0.807 33.303 32.500 -0.006 0.000 1.172 10 K HN 0.472 nan 8.250 nan 0.000 0.547 11 L N 1.889 123.096 121.223 -0.027 0.000 2.438 11 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 11 L C -1.969 174.908 176.870 0.011 0.000 0.972 11 L CA -0.991 53.814 54.840 -0.059 0.000 0.831 11 L CB 1.824 43.811 42.059 -0.119 0.000 1.273 11 L HN -0.107 nan 8.230 nan 0.000 0.405 12 L N 5.982 127.203 121.223 -0.004 0.000 2.325 12 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 12 L C -0.680 176.168 176.870 -0.037 0.000 1.004 12 L CA -0.011 54.846 54.840 0.030 0.000 0.823 12 L CB 1.324 43.414 42.059 0.053 0.000 1.236 12 L HN 0.497 nan 8.230 nan 0.000 0.415 16 I N 0.043 120.606 120.570 -0.012 0.000 4.701 16 I HA -0.344 3.826 4.170 -0.000 0.000 0.046 16 I C -0.212 175.915 176.117 0.016 0.000 0.626 16 I CA 1.810 63.114 61.300 0.005 0.000 0.723 16 I CB -0.933 37.075 38.000 0.013 0.000 0.675 16 I HN 0.029 nan 8.210 nan 0.000 0.157 17 D N 2.275 122.688 120.400 0.022 0.000 2.349 17 D HA 0.365 5.005 4.640 -0.000 0.000 0.266 17 D C 1.162 177.476 176.300 0.024 0.000 1.293 17 D CA 1.724 55.738 54.000 0.025 0.000 0.926 17 D CB 0.557 41.374 40.800 0.028 0.000 1.090 17 D HN 0.785 nan 8.370 nan 0.000 0.502 18 G N 1.461 110.274 108.800 0.022 0.000 2.179 18 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 18 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 18 G C 0.946 175.856 174.900 0.017 0.000 0.977 18 G CA 0.378 45.489 45.100 0.019 0.000 0.641 18 G HN 0.472 nan 8.290 nan 0.000 0.533 19 V N -0.835 119.089 119.914 0.016 0.000 2.950 19 V HA 0.334 4.453 4.120 -0.000 0.000 0.231 19 V C 2.101 178.201 176.094 0.011 0.000 1.205 19 V CA 1.323 63.629 62.300 0.010 0.000 1.239 19 V CB 0.017 31.840 31.823 0.000 0.000 1.050 19 V HN 0.161 nan 8.190 nan 0.000 0.498 20 L N -0.127 121.103 121.223 0.010 0.000 2.567 20 L HA 0.308 4.648 4.340 -0.000 0.000 0.225 20 L C 0.582 177.465 176.870 0.022 0.000 1.119 20 L CA 1.325 56.173 54.840 0.013 0.000 0.871 20 L CB -0.121 41.943 42.059 0.008 0.000 1.036 20 L HN 0.316 nan 8.230 nan 0.000 0.459 21 T N -1.439 113.130 114.554 0.026 0.000 2.916 21 T HA 0.213 4.563 4.350 -0.000 0.000 0.305 21 T C 0.269 174.990 174.700 0.036 0.000 1.119 21 T CA -0.525 61.597 62.100 0.037 0.000 1.008 21 T CB 2.102 70.992 68.868 0.037 0.000 1.129 21 T HN 0.112 nan 8.240 nan 0.000 0.480 22 D N 0.232 120.660 120.400 0.047 0.000 2.349 22 D HA 0.193 4.833 4.640 -0.000 0.000 0.215 22 D C 1.508 177.825 176.300 0.028 0.000 1.016 22 D CA 0.818 54.841 54.000 0.039 0.000 0.870 22 D CB -0.044 40.786 40.800 0.050 0.000 0.917 22 D HN 0.941 nan 8.370 nan 0.000 0.524 23 G N 0.407 109.227 108.800 0.032 0.000 2.234 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.235 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.235 23 G C 0.172 175.077 174.900 0.009 0.000 0.997 23 G CA -0.035 45.076 45.100 0.019 0.000 0.623 23 G HN 0.413 nan 8.290 nan 0.000 0.514 24 K N 1.063 121.466 120.400 0.006 0.000 2.416 24 K HA 0.412 4.731 4.320 -0.000 0.000 0.283 24 K C -0.209 176.369 176.600 -0.037 0.000 1.037 24 K CA -0.187 56.050 56.287 -0.085 0.000 0.995 24 K CB 1.012 33.413 32.500 -0.166 0.000 0.938 24 K HN 0.147 nan 8.250 nan 0.000 0.475 25 L N 5.498 126.676 121.223 -0.075 0.000 2.287 25 L HA 0.331 4.671 4.340 -0.000 0.000 0.287 25 L C -1.271 175.630 176.870 0.052 0.000 1.022 25 L CA -0.583 54.295 54.840 0.064 0.000 0.814 25 L CB 0.554 42.656 42.059 0.071 0.000 1.217 25 L HN 0.578 nan 8.230 nan 0.000 0.420 26 Y N 6.449 126.846 120.300 0.162 0.000 2.335 26 Y HA 0.448 4.997 4.550 -0.001 0.000 0.339 26 Y C -0.064 175.961 175.900 0.209 0.000 0.987 26 Y CA -0.370 57.806 58.100 0.126 0.000 1.140 26 Y CB 0.971 39.463 38.460 0.053 0.000 1.173 26 Y HN 0.576 nan 8.280 nan 0.000 0.486 34 I N 0.225 120.873 120.570 0.131 0.000 3.889 34 I HA 0.452 4.622 4.170 -0.000 0.000 0.332 34 I C 0.559 176.709 176.117 0.054 0.000 1.493 34 I CA -0.798 60.544 61.300 0.070 0.000 1.158 34 I CB -0.259 37.765 38.000 0.041 0.000 1.117 34 I HN 0.233 nan 8.210 nan 0.000 0.411 35 K N 1.750 122.228 120.400 0.129 0.000 2.237 35 K HA 0.704 5.024 4.320 -0.000 0.000 0.270 35 K C -0.248 176.385 176.600 0.054 0.000 1.015 35 K CA -0.222 56.160 56.287 0.158 0.000 0.949 35 K CB 1.449 34.107 32.500 0.262 0.000 0.976 35 K HN 0.227 nan 8.250 nan 0.000 0.472 36 V N -2.486 117.440 119.914 0.021 0.000 3.301 36 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 36 V C -0.752 175.343 176.094 0.002 0.000 1.549 36 V CA -1.200 61.099 62.300 -0.002 0.000 1.061 36 V CB 1.414 33.215 31.823 -0.035 0.000 1.154 36 V HN 0.697 nan 8.190 nan 0.000 0.466 37 F N -1.391 118.561 119.950 0.002 0.000 2.814 37 F HA 0.654 5.181 4.527 -0.000 0.000 0.353 37 F C 0.243 176.045 175.800 0.003 0.000 1.177 37 F CA -1.030 56.978 58.000 0.013 0.000 1.036 37 F CB 1.933 40.946 39.000 0.022 0.000 1.455 37 F HN 0.918 nan 8.300 nan 0.000 0.520 38 N N 0.495 119.201 118.700 0.009 0.000 2.479 38 N HA 0.269 5.009 4.740 -0.000 0.000 0.285 38 N C 0.342 175.854 175.510 0.003 0.000 1.075 38 N CA 0.158 53.211 53.050 0.006 0.000 0.967 38 N CB 1.905 40.399 38.487 0.012 0.000 1.137 38 N HN 0.533 nan 8.380 nan 0.000 0.472 39 V N 5.077 124.990 119.914 -0.001 0.000 2.992 39 V HA 0.018 4.138 4.120 -0.000 0.000 0.250 39 V C 2.172 178.265 176.094 -0.001 0.000 1.090 39 V CA 0.754 63.053 62.300 -0.002 0.000 1.101 39 V CB -0.227 31.593 31.823 -0.006 0.000 0.743 39 V HN 0.633 nan 8.190 nan 0.000 0.468 40 L N 0.002 121.225 121.223 0.001 0.000 2.043 40 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 40 L C 2.352 179.225 176.870 0.005 0.000 1.075 40 L CA 2.109 56.951 54.840 0.003 0.000 0.752 40 L CB -0.809 41.254 42.059 0.006 0.000 0.891 40 L HN 0.345 nan 8.230 nan 0.000 0.432 41 D N 0.011 120.415 120.400 0.008 0.000 2.144 41 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 41 D C 2.133 178.437 176.300 0.006 0.000 0.978 41 D CA 1.446 55.452 54.000 0.010 0.000 0.833 41 D CB -0.310 40.496 40.800 0.011 0.000 0.961 41 D HN 0.372 nan 8.370 nan 0.000 0.470 42 G N 0.691 109.494 108.800 0.004 0.000 2.422 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 42 G C 1.701 176.601 174.900 -0.000 0.000 1.146 42 G CA 0.312 45.413 45.100 0.001 0.000 0.769 42 G HN 0.218 nan 8.290 nan 0.000 0.547 43 I N 1.389 121.958 120.570 -0.002 0.000 2.500 43 I HA 0.089 4.258 4.170 -0.000 0.000 0.252 43 I C 2.958 179.071 176.117 -0.006 0.000 1.142 43 I CA 1.070 62.366 61.300 -0.006 0.000 1.451 43 I CB -0.336 37.658 38.000 -0.011 0.000 1.093 43 I HN 0.162 nan 8.210 nan 0.000 0.430 44 G N 0.599 109.399 108.800 0.001 0.000 2.440 44 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.218 44 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.218 44 G C 1.769 176.675 174.900 0.009 0.000 1.154 44 G CA 0.771 45.876 45.100 0.008 0.000 0.767 44 G HN 0.338 nan 8.290 nan 0.000 0.552 45 I N 0.247 120.820 120.570 0.007 0.000 2.179 45 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 45 I C 2.845 178.965 176.117 0.004 0.000 1.088 45 I CA 1.224 62.527 61.300 0.005 0.000 1.357 45 I CB -0.131 37.870 38.000 0.003 0.000 1.051 45 I HN 0.117 nan 8.210 nan 0.000 0.409 46 K N 0.258 120.659 120.400 0.002 0.000 2.044 46 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 46 K C 2.075 178.676 176.600 0.003 0.000 1.049 46 K CA 1.465 57.753 56.287 0.001 0.000 0.927 46 K CB -0.393 32.105 32.500 -0.003 0.000 0.713 46 K HN 0.119 nan 8.250 nan 0.000 0.443 47 L N 1.336 122.559 121.223 -0.000 0.000 2.079 47 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 47 L C 1.877 178.759 176.870 0.021 0.000 1.081 47 L CA 1.506 56.348 54.840 0.004 0.000 0.752 47 L CB -0.222 41.830 42.059 -0.012 0.000 0.896 47 L HN 0.147 nan 8.230 nan 0.000 0.433 48 L N -1.505 119.728 121.223 0.017 0.000 2.072 48 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 48 L C 2.539 179.414 176.870 0.009 0.000 1.079 48 L CA 1.092 55.941 54.840 0.016 0.000 0.752 48 L CB -0.469 41.598 42.059 0.013 0.000 0.906 48 L HN 0.304 nan 8.230 nan 0.000 0.436 49 Q N -0.101 119.704 119.800 0.008 0.000 2.167 49 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 49 Q C 1.120 177.126 176.000 0.011 0.000 0.970 49 Q CA 0.943 56.750 55.803 0.007 0.000 0.855 49 Q CB 0.047 28.789 28.738 0.007 0.000 0.911 49 Q HN 0.314 nan 8.270 nan 0.000 0.438 53 I N 2.516 123.079 120.570 -0.012 0.000 2.331 53 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 53 I C 0.343 176.438 176.117 -0.037 0.000 0.998 53 I CA -0.435 60.850 61.300 -0.026 0.000 1.267 53 I CB 1.584 39.570 38.000 -0.023 0.000 1.386 53 I HN -0.078 nan 8.210 nan 0.000 0.476 54 T N 7.385 121.894 114.554 -0.074 0.000 2.884 54 T HA 0.425 4.775 4.350 -0.000 0.000 0.298 54 T C -0.033 174.597 174.700 -0.115 0.000 0.998 54 T CA -0.260 61.767 62.100 -0.121 0.000 1.124 54 T CB 0.549 69.240 68.868 -0.294 0.000 0.931 54 T HN 0.285 nan 8.240 nan 0.000 0.531 55 L N 2.287 123.461 121.223 -0.080 0.000 2.329 55 L HA 0.780 5.120 4.340 -0.000 0.000 0.279 55 L C 0.160 177.004 176.870 -0.044 0.000 1.014 55 L CA -0.925 53.883 54.840 -0.054 0.000 0.814 55 L CB 1.514 43.557 42.059 -0.026 0.000 1.257 55 L HN 0.741 nan 8.230 nan 0.000 0.424 56 A N 2.627 125.426 122.820 -0.036 0.000 2.479 56 A HA 0.878 5.198 4.320 -0.000 0.000 0.296 56 A C -1.469 176.116 177.584 0.002 0.000 1.121 56 A CA -0.647 51.400 52.037 0.016 0.000 0.743 56 A CB 2.398 21.425 19.000 0.046 0.000 1.323 56 A HN 0.461 nan 8.150 nan 0.000 0.415 57 V N 1.365 121.318 119.914 0.066 0.000 2.668 57 V HA 0.660 4.779 4.120 -0.000 0.000 0.304 57 V C -1.707 174.472 176.094 0.140 0.000 1.071 57 V CA -0.435 61.889 62.300 0.041 0.000 0.894 57 V CB 1.407 33.242 31.823 0.020 0.000 1.008 57 V HN 0.714 nan 8.190 nan 0.000 0.425 58 I N 6.036 126.669 120.570 0.104 0.000 2.502 58 I HA 0.398 4.568 4.170 -0.000 0.000 0.276 58 I C 0.117 176.318 176.117 0.139 0.000 1.057 58 I CA -0.053 61.352 61.300 0.175 0.000 1.163 58 I CB 1.542 39.673 38.000 0.217 0.000 1.288 58 I HN 0.597 nan 8.210 nan 0.000 0.479 59 S N 2.866 118.638 115.700 0.120 0.000 2.525 59 S HA 0.523 4.993 4.470 -0.000 0.000 0.290 59 S C 1.211 175.863 174.600 0.087 0.000 1.152 59 S CA -0.250 58.003 58.200 0.088 0.000 1.072 59 S CB 1.644 64.882 63.200 0.063 0.000 1.027 59 S HN 0.732 nan 8.310 nan 0.000 0.500 60 G N 3.212 112.054 108.800 0.071 0.000 2.408 60 G HA2 0.011 3.971 3.960 -0.000 0.000 0.215 60 G HA3 0.011 3.971 3.960 -0.000 0.000 0.215 60 G C 0.646 175.574 174.900 0.046 0.000 1.156 60 G CA 0.143 45.278 45.100 0.057 0.000 0.793 60 G HN 0.621 nan 8.290 nan 0.000 0.535 61 R N 0.909 121.433 120.500 0.039 0.000 2.308 61 R HA 0.183 4.523 4.340 -0.000 0.000 0.305 61 R C -1.204 175.115 176.300 0.031 0.000 1.053 61 R CA -0.450 55.667 56.100 0.029 0.000 0.957 61 R CB 0.678 30.991 30.300 0.022 0.000 1.022 61 R HN -0.042 nan 8.270 nan 0.000 0.461 62 D N 2.477 122.893 120.400 0.026 0.000 2.522 62 D HA 0.062 4.702 4.640 -0.000 0.000 0.218 62 D C -0.228 176.081 176.300 0.015 0.000 1.149 62 D CA 0.067 54.081 54.000 0.024 0.000 0.981 62 D CB 0.368 41.182 40.800 0.023 0.000 1.041 62 D HN 0.466 nan 8.370 nan 0.000 0.518 67 I N -0.718 119.857 120.570 0.008 0.000 2.676 67 I HA -0.141 4.028 4.170 -0.000 0.000 0.259 67 I C 1.926 178.044 176.117 0.002 0.000 1.194 67 I CA 1.393 62.696 61.300 0.004 0.000 1.473 67 I CB -0.491 37.509 38.000 0.000 0.000 1.096 67 I HN 0.172 nan 8.210 nan 0.000 0.443 68 T N 0.768 115.323 114.554 0.003 0.000 2.746 68 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 68 T C 2.038 176.739 174.700 0.003 0.000 1.039 68 T CA 1.334 63.435 62.100 0.002 0.000 1.142 68 T CB -0.290 68.580 68.868 0.003 0.000 0.866 68 T HN 0.353 nan 8.240 nan 0.000 0.444 69 R N 0.270 120.773 120.500 0.005 0.000 2.096 69 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 69 R C 2.071 178.373 176.300 0.004 0.000 1.127 69 R CA 1.104 57.207 56.100 0.005 0.000 0.968 69 R CB -0.314 29.991 30.300 0.008 0.000 0.861 69 R HN 0.243 nan 8.270 nan 0.000 0.440 70 L N 1.287 122.512 121.223 0.004 0.000 2.005 70 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 70 L C 2.344 179.215 176.870 0.001 0.000 1.072 70 L CA 1.703 56.544 54.840 0.002 0.000 0.744 70 L CB -0.561 41.499 42.059 0.002 0.000 0.895 70 L HN 0.026 nan 8.230 nan 0.000 0.433 71 K N -0.206 120.194 120.400 -0.000 0.000 2.034 71 K HA -0.288 4.032 4.320 -0.000 0.000 0.214 71 K C 2.047 178.647 176.600 0.000 0.000 1.051 71 K CA 1.858 58.144 56.287 -0.002 0.000 0.931 71 K CB -0.427 32.071 32.500 -0.004 0.000 0.715 71 K HN 0.447 nan 8.250 nan 0.000 0.446 72 E N 0.771 120.971 120.200 0.001 0.000 2.153 72 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 72 E C 1.959 178.560 176.600 0.002 0.000 0.988 72 E CA 0.699 57.099 56.400 0.001 0.000 0.811 72 E CB 0.061 29.762 29.700 0.001 0.000 0.746 72 E HN 0.241 nan 8.360 nan 0.000 0.466 73 L N -1.037 120.187 121.223 0.002 0.000 2.492 73 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 73 L C 1.338 178.210 176.870 0.003 0.000 1.132 73 L CA 0.567 55.408 54.840 0.002 0.000 0.850 73 L CB 0.389 42.449 42.059 0.002 0.000 0.966 73 L HN 0.396 nan 8.230 nan 0.000 0.454 74 G N -0.135 108.667 108.800 0.004 0.000 2.135 74 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.183 74 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.183 74 G C 0.077 174.982 174.900 0.008 0.000 1.004 74 G CA -0.281 44.823 45.100 0.006 0.000 0.677 74 G HN 0.010 nan 8.290 nan 0.000 0.512 75 V N 0.684 120.601 119.914 0.006 0.000 2.585 75 V HA 0.211 4.331 4.120 -0.000 0.000 0.296 75 V C 1.583 177.685 176.094 0.014 0.000 1.035 75 V CA 1.128 63.432 62.300 0.006 0.000 1.084 75 V CB 1.190 33.014 31.823 0.003 0.000 0.953 75 V HN 0.551 nan 8.190 nan 0.000 0.483 76 E N 2.782 122.996 120.200 0.024 0.000 2.012 76 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 76 E C 0.358 176.992 176.600 0.056 0.000 0.977 76 E CA 0.533 56.964 56.400 0.052 0.000 0.832 76 E CB 0.089 29.840 29.700 0.086 0.000 0.790 76 E HN 0.663 nan 8.360 nan 0.000 0.466 77 E N 0.905 121.157 120.200 0.087 0.000 2.259 77 E HA 0.241 4.591 4.350 -0.000 0.000 0.281 77 E C -0.543 176.083 176.600 0.043 0.000 1.037 77 E CA 0.193 56.652 56.400 0.097 0.000 0.854 77 E CB 0.977 30.831 29.700 0.257 0.000 1.051 77 E HN 0.194 nan 8.360 nan 0.000 0.409 78 I N 3.659 124.166 120.570 -0.106 0.000 2.468 78 I HA 0.234 4.403 4.170 -0.000 0.000 0.285 78 I C -1.049 174.927 176.117 -0.235 0.000 1.039 78 I CA -0.705 60.548 61.300 -0.079 0.000 1.074 78 I CB 0.958 38.922 38.000 -0.059 0.000 1.228 78 I HN 0.328 nan 8.210 nan 0.000 0.436 79 Y N 3.937 124.263 120.300 0.045 0.000 2.350 79 Y HA 0.637 5.186 4.550 -0.000 0.000 0.338 79 Y C 0.304 176.230 175.900 0.044 0.000 0.961 79 Y CA -0.701 57.429 58.100 0.049 0.000 1.100 79 Y CB 2.348 40.849 38.460 0.067 0.000 1.179 79 Y HN 0.510 nan 8.280 nan 0.000 0.454 80 T N -0.007 114.642 114.554 0.157 0.000 2.903 80 T HA 0.865 5.215 4.350 -0.000 0.000 0.299 80 T C 0.021 174.775 174.700 0.090 0.000 1.093 80 T CA -0.422 61.739 62.100 0.102 0.000 1.002 80 T CB 1.730 70.631 68.868 0.055 0.000 1.127 80 T HN 1.345 nan 8.240 nan 0.000 0.488 86 L N 3.719 124.947 121.223 0.009 0.000 2.056 86 L HA -0.091 4.248 4.340 -0.000 0.000 0.207 86 L C 2.037 178.962 176.870 0.091 0.000 1.078 86 L CA 2.161 57.038 54.840 0.061 0.000 0.749 86 L CB -0.276 41.797 42.059 0.024 0.000 0.901 86 L HN 0.779 nan 8.230 nan 0.000 0.433 87 E N -0.842 119.376 120.200 0.031 0.000 2.077 87 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 87 E C 2.131 178.708 176.600 -0.039 0.000 0.989 87 E CA 1.700 58.103 56.400 0.004 0.000 0.800 87 E CB -0.630 29.070 29.700 -0.001 0.000 0.746 87 E HN 0.473 nan 8.360 nan 0.000 0.452 88 I N 0.893 121.418 120.570 -0.076 0.000 2.202 88 I HA -0.241 3.928 4.170 -0.000 0.000 0.242 88 I C 2.567 178.564 176.117 -0.201 0.000 1.091 88 I CA 1.388 62.535 61.300 -0.254 0.000 1.368 88 I CB -0.622 37.191 38.000 -0.312 0.000 1.058 88 I HN 0.154 nan 8.210 nan 0.000 0.410 89 Y N 1.701 121.924 120.300 -0.128 0.000 2.165 89 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 89 Y C 2.412 178.299 175.900 -0.021 0.000 1.155 89 Y CA 1.668 59.744 58.100 -0.040 0.000 1.164 89 Y CB -0.076 38.383 38.460 -0.002 0.000 0.978 89 Y HN 0.134 nan 8.280 nan 0.000 0.513 90 E N 0.062 120.145 120.200 -0.195 0.000 2.204 90 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 90 E C 2.223 178.721 176.600 -0.170 0.000 0.989 90 E CA 1.111 57.369 56.400 -0.235 0.000 0.824 90 E CB -0.115 29.543 29.700 -0.071 0.000 0.756 90 E HN 0.384 nan 8.360 nan 0.000 0.477 91 K N 0.449 120.773 120.400 -0.127 0.000 2.057 91 K HA -0.054 4.265 4.320 -0.000 0.000 0.206 91 K C 2.300 178.893 176.600 -0.012 0.000 1.050 91 K CA 0.832 57.082 56.287 -0.061 0.000 0.935 91 K CB -0.480 31.983 32.500 -0.062 0.000 0.715 91 K HN 0.223 nan 8.250 nan 0.000 0.439 92 I N 0.518 121.070 120.570 -0.030 0.000 2.353 92 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 92 I C 2.610 178.783 176.117 0.093 0.000 1.119 92 I CA 1.317 62.688 61.300 0.119 0.000 1.417 92 I CB -0.188 37.875 38.000 0.106 0.000 1.078 92 I HN 0.168 nan 8.210 nan 0.000 0.421 93 K N 0.768 121.086 120.400 -0.137 0.000 2.097 93 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 93 K C 2.121 178.700 176.600 -0.034 0.000 1.049 93 K CA 1.547 57.746 56.287 -0.147 0.000 0.933 93 K CB 0.016 32.295 32.500 -0.368 0.000 0.717 93 K HN 0.265 nan 8.250 nan 0.000 0.442 94 E N 0.138 120.314 120.200 -0.041 0.000 2.112 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 94 E C 1.860 178.449 176.600 -0.017 0.000 0.979 94 E CA 0.681 57.068 56.400 -0.023 0.000 0.814 94 E CB 0.173 29.855 29.700 -0.031 0.000 0.762 94 E HN 0.168 nan 8.360 nan 0.000 0.460 95 K N -0.247 120.143 120.400 -0.017 0.000 2.063 95 K HA -0.177 4.142 4.320 -0.000 0.000 0.208 95 K C 1.150 177.605 176.600 -0.243 0.000 1.048 95 K CA 1.446 57.655 56.287 -0.129 0.000 0.928 95 K CB -0.044 32.370 32.500 -0.143 0.000 0.713 95 K HN 0.178 nan 8.250 nan 0.000 0.442 96 Y N 0.227 120.525 120.300 -0.003 0.000 2.457 96 Y HA 0.208 4.758 4.550 -0.000 0.000 0.263 96 Y C 0.333 176.231 175.900 -0.004 0.000 1.164 96 Y CA -0.112 57.989 58.100 0.002 0.000 1.274 96 Y CB 0.714 39.181 38.460 0.011 0.000 1.097 96 Y HN -0.109 nan 8.280 nan 0.000 0.523 97 S N 1.388 117.140 115.700 0.087 0.000 3.524 97 S HA -0.179 4.291 4.470 -0.000 0.000 0.377 97 S C -0.417 174.219 174.600 0.061 0.000 0.949 97 S CA 0.342 58.572 58.200 0.048 0.000 1.264 97 S CB -1.653 61.564 63.200 0.027 0.000 0.918 97 S HN 0.321 nan 8.310 nan 0.000 0.517 98 L N 0.367 121.627 121.223 0.061 0.000 2.341 98 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 98 L C 0.489 177.380 176.870 0.034 0.000 1.009 98 L CA -0.976 53.895 54.840 0.053 0.000 0.819 98 L CB 1.412 43.510 42.059 0.065 0.000 1.323 98 L HN 0.071 nan 8.230 nan 0.000 0.425 99 K N 0.342 120.768 120.400 0.043 0.000 2.090 99 K HA 0.139 4.458 4.320 -0.000 0.000 0.250 99 K C 0.155 176.807 176.600 0.086 0.000 1.004 99 K CA -0.786 55.531 56.287 0.051 0.000 0.919 99 K CB 0.843 33.372 32.500 0.047 0.000 1.045 99 K HN 0.474 nan 8.250 nan 0.000 0.471 100 D N 1.976 122.445 120.400 0.115 0.000 2.149 100 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 100 D C 1.563 177.951 176.300 0.146 0.000 1.001 100 D CA 1.828 55.936 54.000 0.180 0.000 0.849 100 D CB 0.052 40.946 40.800 0.157 0.000 0.939 100 D HN 0.673 nan 8.370 nan 0.000 0.449 101 E N 0.761 121.021 120.200 0.102 0.000 2.265 101 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 101 E C 1.293 177.944 176.600 0.085 0.000 0.996 101 E CA 1.004 57.456 56.400 0.086 0.000 0.832 101 E CB -0.329 29.407 29.700 0.060 0.000 0.756 101 E HN 0.341 nan 8.360 nan 0.000 0.491 102 E N 0.450 120.699 120.200 0.082 0.000 2.479 102 E HA 0.196 4.545 4.350 -0.000 0.000 0.193 102 E C 0.060 176.711 176.600 0.085 0.000 1.049 102 E CA -0.081 56.357 56.400 0.063 0.000 0.870 102 E CB 0.338 30.066 29.700 0.047 0.000 0.944 102 E HN 0.334 nan 8.360 nan 0.000 0.492 103 I N 0.455 121.109 120.570 0.140 0.000 2.493 103 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 103 I C 0.448 176.703 176.117 0.229 0.000 0.998 103 I CA -0.927 60.484 61.300 0.185 0.000 1.137 103 I CB 1.961 40.129 38.000 0.279 0.000 1.310 103 I HN -0.125 nan 8.210 nan 0.000 0.445 104 G N 3.744 112.691 108.800 0.244 0.000 2.537 104 G HA2 0.741 4.701 3.960 -0.000 0.000 0.308 104 G HA3 0.741 4.701 3.960 -0.000 0.000 0.308 104 G C -1.891 173.169 174.900 0.266 0.000 1.237 104 G CA -0.346 44.940 45.100 0.309 0.000 0.968 104 G HN 0.373 nan 8.290 nan 0.000 0.481 105 F N 1.177 121.156 119.950 0.049 0.000 2.787 105 F HA 0.467 4.993 4.527 -0.000 0.000 0.340 105 F C -0.806 174.971 175.800 -0.038 0.000 1.232 105 F CA -1.126 56.875 58.000 0.001 0.000 1.051 105 F CB 1.586 40.555 39.000 -0.051 0.000 1.330 105 F HN 0.431 nan 8.300 nan 0.000 0.522 106 I N 6.147 126.657 120.570 -0.099 0.000 2.312 106 I HA 0.741 4.910 4.170 -0.000 0.000 0.291 106 I C -0.072 176.067 176.117 0.036 0.000 1.031 106 I CA 0.251 61.544 61.300 -0.011 0.000 1.293 106 I CB 0.208 38.188 38.000 -0.034 0.000 1.403 106 I HN 0.669 nan 8.210 nan 0.000 0.484 107 G N 4.632 113.555 108.800 0.204 0.000 2.658 107 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 107 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 107 G C -0.712 174.251 174.900 0.106 0.000 1.320 107 G CA -0.218 45.034 45.100 0.254 0.000 0.933 107 G HN 0.646 nan 8.290 nan 0.000 0.476 108 D N -1.168 119.284 120.400 0.087 0.000 2.480 108 D HA 0.100 4.740 4.640 -0.000 0.000 0.276 108 D C -0.734 175.583 176.300 0.028 0.000 1.294 108 D CA -0.118 53.904 54.000 0.038 0.000 0.829 108 D CB 0.539 41.354 40.800 0.025 0.000 1.242 108 D HN 0.266 nan 8.370 nan 0.000 0.513 109 D N -0.215 120.210 120.400 0.041 0.000 2.252 109 D HA 0.213 4.852 4.640 -0.000 0.000 0.245 109 D C 0.914 177.210 176.300 -0.006 0.000 1.009 109 D CA -0.762 53.251 54.000 0.022 0.000 0.870 109 D CB 2.952 43.775 40.800 0.039 0.000 1.251 109 D HN -0.222 nan 8.370 nan 0.000 0.460 110 V N 2.989 122.893 119.914 -0.016 0.000 2.626 110 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 110 V C 1.528 177.593 176.094 -0.049 0.000 1.067 110 V CA 1.476 63.755 62.300 -0.034 0.000 1.081 110 V CB -0.011 31.796 31.823 -0.026 0.000 0.686 110 V HN 0.574 nan 8.190 nan 0.000 0.468 111 V N 0.007 119.899 119.914 -0.037 0.000 3.141 111 V HA -0.151 3.969 4.120 -0.000 0.000 0.265 111 V C 2.155 178.191 176.094 -0.097 0.000 1.126 111 V CA 1.806 64.077 62.300 -0.048 0.000 1.141 111 V CB -0.650 31.163 31.823 -0.017 0.000 0.743 111 V HN 0.681 nan 8.190 nan 0.000 0.492 112 D N -0.286 120.044 120.400 -0.116 0.000 2.277 112 D HA 0.089 4.728 4.640 -0.000 0.000 0.208 112 D C 2.110 178.185 176.300 -0.375 0.000 0.962 112 D CA 0.616 54.446 54.000 -0.284 0.000 0.865 112 D CB 0.045 40.748 40.800 -0.161 0.000 0.939 112 D HN 0.513 nan 8.370 nan 0.000 0.510 113 I N 1.094 121.532 120.570 -0.219 0.000 2.151 113 I HA -0.242 3.927 4.170 -0.000 0.000 0.243 113 I C 2.620 178.603 176.117 -0.224 0.000 1.080 113 I CA 1.243 62.428 61.300 -0.192 0.000 1.339 113 I CB -0.208 37.721 38.000 -0.117 0.000 1.039 113 I HN 0.102 nan 8.210 nan 0.000 0.409 114 E N 0.350 120.422 120.200 -0.212 0.000 2.106 114 E HA -0.034 4.315 4.350 -0.000 0.000 0.192 114 E C 1.167 177.601 176.600 -0.275 0.000 0.984 114 E CA 0.520 56.805 56.400 -0.192 0.000 0.806 114 E CB -0.460 29.160 29.700 -0.134 0.000 0.750 114 E HN 0.245 nan 8.360 nan 0.000 0.458 118 K N 1.573 121.889 120.400 -0.140 0.000 2.067 118 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 118 K C 1.122 177.709 176.600 -0.021 0.000 1.048 118 K CA 0.959 57.198 56.287 -0.080 0.000 0.954 118 K CB 0.217 32.650 32.500 -0.111 0.000 0.737 118 K HN 0.050 nan 8.250 nan 0.000 0.444 119 V N -0.828 119.048 119.914 -0.063 0.000 3.096 119 V HA 0.168 4.288 4.120 -0.000 0.000 0.306 119 V C 1.176 177.323 176.094 0.089 0.000 1.088 119 V CA 0.247 62.581 62.300 0.057 0.000 1.129 119 V CB 1.172 33.044 31.823 0.082 0.000 1.014 119 V HN 0.315 nan 8.190 nan 0.000 0.486 120 G N 1.492 110.377 108.800 0.142 0.000 2.551 120 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.216 120 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.216 120 G C 0.386 175.437 174.900 0.252 0.000 1.137 120 G CA 0.362 45.556 45.100 0.156 0.000 0.798 120 G HN 0.761 nan 8.290 nan 0.000 0.536 121 F N 2.817 122.806 119.950 0.065 0.000 2.523 121 F HA 0.430 4.957 4.527 -0.000 0.000 0.322 121 F C -2.397 173.462 175.800 0.099 0.000 1.361 121 F CA -3.649 54.395 58.000 0.072 0.000 1.151 121 F CB 1.673 40.708 39.000 0.058 0.000 1.391 121 F HN -0.116 nan 8.300 nan 0.000 0.566 122 P HA 0.222 nan 4.420 nan 0.000 0.282 122 P C -0.894 176.264 177.300 -0.238 0.000 1.262 122 P CA 0.086 63.123 63.100 -0.106 0.000 0.773 122 P CB 2.060 33.723 31.700 -0.061 0.000 0.879 123 V N 3.232 123.042 119.914 -0.173 0.000 2.555 123 V HA 0.703 4.822 4.120 -0.000 0.000 0.302 123 V C 0.321 176.390 176.094 -0.042 0.000 1.038 123 V CA -0.830 61.379 62.300 -0.152 0.000 0.887 123 V CB 1.688 33.417 31.823 -0.156 0.000 0.991 123 V HN 0.716 nan 8.190 nan 0.000 0.434 124 A N 3.637 126.416 122.820 -0.067 0.000 2.337 124 A HA 0.874 5.194 4.320 -0.000 0.000 0.329 124 A C -0.195 177.350 177.584 -0.065 0.000 1.146 124 A CA -0.565 51.443 52.037 -0.049 0.000 0.800 124 A CB 1.685 20.648 19.000 -0.063 0.000 1.220 124 A HN 1.367 nan 8.150 nan 0.000 0.472 125 V N 0.497 120.390 119.914 -0.036 0.000 3.185 125 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 125 V C 1.509 177.568 176.094 -0.058 0.000 1.090 125 V CA 0.009 62.286 62.300 -0.039 0.000 1.107 125 V CB 0.487 32.303 31.823 -0.012 0.000 1.061 125 V HN 1.034 nan 8.190 nan 0.000 0.480 126 R N 2.720 123.185 120.500 -0.058 0.000 2.091 126 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 126 R C 1.543 177.815 176.300 -0.046 0.000 1.136 126 R CA 2.402 58.463 56.100 -0.064 0.000 0.959 126 R CB -1.082 29.186 30.300 -0.054 0.000 0.856 126 R HN 1.027 nan 8.270 nan 0.000 0.437 127 N N -0.366 118.316 118.700 -0.031 0.000 2.276 127 N HA 0.176 4.915 4.740 -0.000 0.000 0.212 127 N C -0.474 175.024 175.510 -0.020 0.000 1.127 127 N CA 0.339 53.375 53.050 -0.023 0.000 0.834 127 N CB -0.067 38.411 38.487 -0.015 0.000 1.014 127 N HN 0.248 nan 8.380 nan 0.000 0.491 128 A N 0.195 123.001 122.820 -0.023 0.000 2.466 128 A HA 0.304 4.624 4.320 -0.000 0.000 0.238 128 A C 0.365 177.935 177.584 -0.023 0.000 1.074 128 A CA -0.523 51.503 52.037 -0.019 0.000 0.774 128 A CB 0.272 19.259 19.000 -0.020 0.000 1.015 128 A HN 0.214 nan 8.150 nan 0.000 0.498 129 V N 1.079 120.982 119.914 -0.019 0.000 2.763 129 V HA 0.016 4.136 4.120 -0.000 0.000 0.306 129 V C 1.572 177.650 176.094 -0.027 0.000 1.059 129 V CA 1.006 63.294 62.300 -0.021 0.000 1.138 129 V CB 0.817 32.629 31.823 -0.018 0.000 0.940 129 V HN 1.167 nan 8.190 nan 0.000 0.489 130 E N 3.866 124.050 120.200 -0.027 0.000 2.097 130 E HA -0.241 4.108 4.350 -0.000 0.000 0.196 130 E C 1.729 178.310 176.600 -0.032 0.000 1.000 130 E CA 2.194 58.576 56.400 -0.030 0.000 0.804 130 E CB -0.164 29.520 29.700 -0.026 0.000 0.740 130 E HN 0.862 nan 8.360 nan 0.000 0.454 131 E N -0.426 119.756 120.200 -0.030 0.000 2.114 131 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 131 E C 1.997 178.573 176.600 -0.041 0.000 1.008 131 E CA 1.520 57.900 56.400 -0.033 0.000 0.810 131 E CB -0.358 29.324 29.700 -0.031 0.000 0.739 131 E HN 0.252 nan 8.360 nan 0.000 0.456 132 V N 0.168 120.058 119.914 -0.039 0.000 2.379 132 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 132 V C 2.241 178.307 176.094 -0.047 0.000 1.044 132 V CA 1.785 64.058 62.300 -0.044 0.000 1.036 132 V CB -0.383 31.421 31.823 -0.031 0.000 0.664 132 V HN 0.208 nan 8.190 nan 0.000 0.453 133 R N 1.051 121.524 120.500 -0.046 0.000 2.152 133 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 133 R C 2.120 178.388 176.300 -0.054 0.000 1.117 133 R CA 1.354 57.421 56.100 -0.056 0.000 0.981 133 R CB -0.270 29.996 30.300 -0.057 0.000 0.870 133 R HN 0.642 nan 8.270 nan 0.000 0.451 134 K N -0.077 120.296 120.400 -0.046 0.000 2.426 134 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 134 K C 1.362 177.938 176.600 -0.040 0.000 1.028 134 K CA 0.497 56.760 56.287 -0.040 0.000 1.047 134 K CB 0.429 32.909 32.500 -0.033 0.000 0.821 134 K HN -0.037 nan 8.250 nan 0.000 0.513 135 V N 1.419 121.303 119.914 -0.049 0.000 3.506 135 V HA 0.136 4.256 4.120 -0.000 0.000 0.263 135 V C 0.941 177.001 176.094 -0.057 0.000 1.203 135 V CA 0.400 62.667 62.300 -0.056 0.000 1.133 135 V CB 0.191 31.970 31.823 -0.073 0.000 0.802 135 V HN 0.398 nan 8.190 nan 0.000 0.459 136 A N -0.282 122.504 122.820 -0.058 0.000 2.327 136 A HA 0.449 4.769 4.320 -0.000 0.000 0.283 136 A C 1.067 178.622 177.584 -0.048 0.000 1.127 136 A CA 0.171 52.167 52.037 -0.068 0.000 0.810 136 A CB 1.348 20.297 19.000 -0.084 0.000 1.066 136 A HN 0.039 nan 8.150 nan 0.000 0.492 137 V N 1.728 121.613 119.914 -0.050 0.000 2.788 137 V HA 0.100 4.220 4.120 -0.000 0.000 0.251 137 V C -0.045 176.100 176.094 0.085 0.000 1.068 137 V CA 1.461 63.772 62.300 0.018 0.000 1.090 137 V CB -0.617 31.241 31.823 0.058 0.000 0.710 137 V HN 0.760 nan 8.190 nan 0.000 0.467 138 Y N 0.016 120.220 120.300 -0.159 0.000 2.386 138 Y HA 0.610 5.160 4.550 -0.000 0.000 0.334 138 Y C -0.596 175.240 175.900 -0.107 0.000 1.002 138 Y CA -1.664 56.368 58.100 -0.113 0.000 1.068 138 Y CB 1.504 39.889 38.460 -0.124 0.000 1.203 138 Y HN 0.032 nan 8.280 nan 0.000 0.443 139 I N 5.874 126.051 120.570 -0.655 0.000 2.354 139 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 139 I C 0.211 175.843 176.117 -0.807 0.000 0.989 139 I CA -0.846 60.139 61.300 -0.525 0.000 1.188 139 I CB 1.854 39.679 38.000 -0.293 0.000 1.342 139 I HN 0.707 nan 8.210 nan 0.000 0.457 140 T N 1.340 115.612 114.554 -0.469 0.000 2.860 140 T HA 0.098 4.448 4.350 -0.000 0.000 0.299 140 T C 0.562 175.156 174.700 -0.178 0.000 1.045 140 T CA -0.343 61.589 62.100 -0.279 0.000 1.071 140 T CB 1.724 70.574 68.868 -0.031 0.000 0.985 140 T HN 0.549 nan 8.240 nan 0.000 0.537 141 Q N 0.219 119.972 119.800 -0.078 0.000 2.269 141 Q HA 0.204 4.543 4.340 -0.000 0.000 0.201 141 Q C 0.752 176.738 176.000 -0.023 0.000 0.946 141 Q CA 0.930 56.706 55.803 -0.045 0.000 0.877 141 Q CB 0.157 28.890 28.738 -0.007 0.000 0.963 141 Q HN 0.623 nan 8.270 nan 0.000 0.472 142 R N 0.155 120.651 120.500 -0.006 0.000 2.459 142 R HA 0.225 4.565 4.340 -0.000 0.000 0.281 142 R C 0.416 176.712 176.300 -0.007 0.000 1.050 142 R CA -0.283 55.818 56.100 0.001 0.000 1.055 142 R CB 0.510 30.821 30.300 0.017 0.000 1.045 142 R HN 0.109 nan 8.270 nan 0.000 0.495 143 N N 0.794 119.492 118.700 -0.003 0.000 2.467 143 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 143 N C 0.081 175.592 175.510 0.003 0.000 1.106 143 N CA 0.789 53.837 53.050 -0.004 0.000 0.892 143 N CB 0.401 38.887 38.487 -0.001 0.000 0.969 143 N HN 0.859 nan 8.380 nan 0.000 0.454 144 G N -0.823 107.983 108.800 0.009 0.000 3.409 144 G HA2 0.186 4.146 3.960 -0.000 0.000 0.686 144 G HA3 0.186 4.146 3.960 -0.000 0.000 0.686 144 G C 0.688 175.599 174.900 0.020 0.000 1.017 144 G CA -0.050 45.059 45.100 0.014 0.000 0.854 144 G HN 0.551 nan 8.290 nan 0.000 0.508 145 G N 1.194 110.008 108.800 0.023 0.000 2.284 145 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.230 145 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.230 145 G C 0.941 175.857 174.900 0.026 0.000 1.021 145 G CA 1.073 46.190 45.100 0.030 0.000 0.619 145 G HN 1.131 nan 8.290 nan 0.000 0.510 146 E N 0.607 120.820 120.200 0.022 0.000 2.478 146 E HA 0.374 4.724 4.350 -0.000 0.000 0.194 146 E C 1.549 178.160 176.600 0.017 0.000 1.045 146 E CA 0.540 56.951 56.400 0.018 0.000 0.868 146 E CB 0.066 29.774 29.700 0.015 0.000 0.885 146 E HN 1.488 nan 8.360 nan 0.000 0.505 147 G N 0.673 109.485 108.800 0.020 0.000 2.245 147 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.130 147 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.130 147 G C 0.715 175.634 174.900 0.030 0.000 1.040 147 G CA 0.042 45.155 45.100 0.021 0.000 0.713 147 G HN 0.285 nan 8.290 nan 0.000 0.488 148 A N -0.062 122.777 122.820 0.032 0.000 1.902 148 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 148 A C 2.341 179.962 177.584 0.062 0.000 1.181 148 A CA 1.855 53.921 52.037 0.048 0.000 0.623 148 A CB -0.236 18.786 19.000 0.036 0.000 0.818 148 A HN 1.035 nan 8.150 nan 0.000 0.443 149 L N -0.600 120.650 121.223 0.044 0.000 2.083 149 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 149 L C 2.563 179.462 176.870 0.047 0.000 1.083 149 L CA 2.359 57.225 54.840 0.044 0.000 0.752 149 L CB -0.735 41.338 42.059 0.024 0.000 0.899 149 L HN 0.517 nan 8.230 nan 0.000 0.433 150 R N 0.545 121.068 120.500 0.037 0.000 2.066 150 R HA -0.227 4.112 4.340 -0.000 0.000 0.232 150 R C 2.229 178.555 176.300 0.043 0.000 1.131 150 R CA 1.989 58.107 56.100 0.030 0.000 0.955 150 R CB -0.411 29.900 30.300 0.018 0.000 0.851 150 R HN 0.490 nan 8.270 nan 0.000 0.432 151 E N -0.440 119.797 120.200 0.061 0.000 2.058 151 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 151 E C 1.741 178.405 176.600 0.106 0.000 0.997 151 E CA 1.914 58.367 56.400 0.087 0.000 0.801 151 E CB -0.049 29.722 29.700 0.119 0.000 0.746 151 E HN 0.225 nan 8.360 nan 0.000 0.450 152 V N 1.353 121.347 119.914 0.133 0.000 2.255 152 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 152 V C 2.539 178.697 176.094 0.107 0.000 1.051 152 V CA 2.027 64.419 62.300 0.153 0.000 1.018 152 V CB -0.951 30.985 31.823 0.189 0.000 0.641 152 V HN 0.514 nan 8.190 nan 0.000 0.445 153 A N -1.103 121.766 122.820 0.082 0.000 2.024 153 A HA -0.262 4.057 4.320 -0.000 0.000 0.220 153 A C 2.222 179.849 177.584 0.072 0.000 1.164 153 A CA 2.052 54.126 52.037 0.062 0.000 0.643 153 A CB -0.434 18.591 19.000 0.042 0.000 0.806 153 A HN 0.642 nan 8.150 nan 0.000 0.451 154 E N -1.280 118.958 120.200 0.063 0.000 2.250 154 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 154 E C 1.803 178.471 176.600 0.113 0.000 0.986 154 E CA 0.353 56.797 56.400 0.073 0.000 0.849 154 E CB -0.010 29.707 29.700 0.028 0.000 0.797 154 E HN 0.509 nan 8.360 nan 0.000 0.482 155 L N 0.774 122.029 121.223 0.053 0.000 2.072 155 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 155 L C 1.917 178.817 176.870 0.049 0.000 1.079 155 L CA 1.331 56.179 54.840 0.014 0.000 0.752 155 L CB -0.117 41.847 42.059 -0.157 0.000 0.906 155 L HN 0.123 nan 8.230 nan 0.000 0.436 156 I N -0.883 119.691 120.570 0.007 0.000 2.208 156 I HA -0.367 3.803 4.170 -0.000 0.000 0.245 156 I C 2.506 178.629 176.117 0.010 0.000 1.097 156 I CA 1.780 63.045 61.300 -0.059 0.000 1.363 156 I CB -0.454 37.495 38.000 -0.085 0.000 1.051 156 I HN 0.445 nan 8.210 nan 0.000 0.413 157 H N 0.318 119.391 119.070 0.005 0.000 2.357 157 H HA -0.250 4.306 4.556 -0.000 0.000 0.301 157 H C 2.067 177.420 175.328 0.041 0.000 1.082 157 H CA 1.895 57.954 56.048 0.017 0.000 1.342 157 H CB -0.188 29.597 29.762 0.037 0.000 1.389 157 H HN 0.280 nan 8.280 nan 0.000 0.511 158 F N 0.309 120.301 119.950 0.069 0.000 2.102 158 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 158 F C 0.740 176.499 175.800 -0.069 0.000 1.105 158 F CA 0.445 58.454 58.000 0.015 0.000 1.239 158 F CB -0.221 38.805 39.000 0.044 0.000 0.991 158 F HN 0.098 nan 8.300 nan 0.000 0.474 159 L N 0.000 121.252 121.223 0.049 0.000 2.949 159 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 159 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 159 L CB 0.000 42.063 42.059 0.006 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502