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 2grf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALVTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 V N 2.276 122.172 119.914 -0.030 0.000 2.427 3 V HA -0.035 4.029 4.120 -0.092 0.000 0.248 3 V C 2.015 178.029 176.094 -0.134 0.000 1.051 3 V CA 2.123 64.347 62.300 -0.126 0.000 1.048 3 V CB -0.871 30.826 31.823 -0.210 0.000 0.666 3 V HN 0.612 nan 8.190 nan 0.000 0.456 4 Y N 0.910 121.171 120.300 -0.066 0.000 2.181 4 Y HA -0.195 4.300 4.550 -0.091 0.000 0.288 4 Y C 2.520 178.384 175.900 -0.060 0.000 1.146 4 Y CA 1.718 59.781 58.100 -0.061 0.000 1.164 4 Y CB -0.372 38.060 38.460 -0.047 0.000 0.982 4 Y HN 0.326 nan 8.280 nan 0.000 0.515 5 D N -0.626 119.837 120.400 0.106 0.000 2.144 5 D HA -0.142 4.443 4.640 -0.092 0.000 0.200 5 D C 2.227 178.526 176.300 -0.002 0.000 0.978 5 D CA 1.320 55.344 54.000 0.041 0.000 0.833 5 D CB -0.415 40.399 40.800 0.023 0.000 0.961 5 D HN 0.358 nan 8.370 nan 0.000 0.470 6 A N 1.126 123.927 122.820 -0.031 0.000 1.929 6 A HA 0.049 4.314 4.320 -0.092 0.000 0.216 6 A C 2.295 179.829 177.584 -0.084 0.000 1.176 6 A CA 1.673 53.671 52.037 -0.064 0.000 0.628 6 A CB -0.486 18.459 19.000 -0.092 0.000 0.816 6 A HN 0.217 nan 8.150 nan 0.000 0.444 7 A N -0.225 122.539 122.820 -0.093 0.000 2.067 7 A HA 0.236 4.501 4.320 -0.092 0.000 0.219 7 A C 2.302 179.848 177.584 -0.062 0.000 1.158 7 A CA 1.621 53.593 52.037 -0.109 0.000 0.661 7 A CB -0.693 18.227 19.000 -0.134 0.000 0.801 7 A HN 0.971 nan 8.150 nan 0.000 0.452 8 A N -1.139 121.664 122.820 -0.027 0.000 2.067 8 A HA -0.097 4.167 4.320 -0.092 0.000 0.219 8 A C 1.940 179.503 177.584 -0.036 0.000 1.158 8 A CA 1.223 53.249 52.037 -0.018 0.000 0.661 8 A CB -0.275 18.724 19.000 -0.001 0.000 0.801 8 A HN 0.457 nan 8.150 nan 0.000 0.452 9 Q N -0.336 119.435 119.800 -0.048 0.000 2.436 9 Q HA 0.078 4.363 4.340 -0.092 0.000 0.209 9 Q C 0.252 176.212 176.000 -0.068 0.000 0.965 9 Q CA 0.432 56.203 55.803 -0.052 0.000 0.910 9 Q CB -0.278 28.428 28.738 -0.052 0.000 0.980 9 Q HN 0.633 nan 8.270 nan 0.000 0.491 10 L N 3.019 124.193 121.223 -0.082 0.000 2.384 10 L HA 0.077 4.361 4.340 -0.092 0.000 0.258 10 L C 0.785 177.607 176.870 -0.080 0.000 1.266 10 L CA -0.372 54.407 54.840 -0.101 0.000 1.162 10 L CB -0.567 41.415 42.059 -0.129 0.000 1.375 10 L HN 0.045 nan 8.230 nan 0.000 0.420 11 T N -1.937 112.576 114.554 -0.070 0.000 2.726 11 T HA 0.275 4.569 4.350 -0.092 0.000 0.294 11 T C 1.486 176.151 174.700 -0.058 0.000 1.013 11 T CA -0.052 62.015 62.100 -0.055 0.000 0.996 11 T CB 1.499 70.338 68.868 -0.047 0.000 1.016 11 T HN 0.410 nan 8.240 nan 0.000 0.529 12 A N 0.575 123.369 122.820 -0.044 0.000 1.908 12 A HA -0.104 4.161 4.320 -0.092 0.000 0.218 12 A C 2.054 179.613 177.584 -0.042 0.000 1.181 12 A CA 1.781 53.795 52.037 -0.039 0.000 0.627 12 A CB -1.016 17.968 19.000 -0.027 0.000 0.818 12 A HN 0.893 nan 8.150 nan 0.000 0.445 13 D N -0.438 119.935 120.400 -0.045 0.000 2.149 13 D HA -0.061 4.524 4.640 -0.092 0.000 0.201 13 D C 2.092 178.349 176.300 -0.070 0.000 0.972 13 D CA 1.248 55.218 54.000 -0.050 0.000 0.835 13 D CB -0.383 40.387 40.800 -0.051 0.000 0.966 13 D HN 0.230 nan 8.370 nan 0.000 0.476 14 V N 1.415 121.279 119.914 -0.083 0.000 2.295 14 V HA -0.225 3.839 4.120 -0.092 0.000 0.246 14 V C 2.301 178.317 176.094 -0.131 0.000 1.049 14 V CA 1.543 63.776 62.300 -0.111 0.000 1.024 14 V CB -0.341 31.414 31.823 -0.114 0.000 0.648 14 V HN 0.178 nan 8.190 nan 0.000 0.447 15 K N 0.108 120.438 120.400 -0.116 0.000 2.209 15 K HA -0.214 4.051 4.320 -0.092 0.000 0.204 15 K C 2.189 178.742 176.600 -0.078 0.000 1.048 15 K CA 1.264 57.477 56.287 -0.122 0.000 0.940 15 K CB -0.156 32.285 32.500 -0.098 0.000 0.729 15 K HN 0.249 nan 8.250 nan 0.000 0.451 16 K N 1.768 122.142 120.400 -0.044 0.000 2.057 16 K HA -0.124 4.140 4.320 -0.092 0.000 0.206 16 K C 1.385 178.015 176.600 0.051 0.000 1.050 16 K CA 1.673 57.962 56.287 0.004 0.000 0.935 16 K CB -0.090 32.415 32.500 0.008 0.000 0.715 16 K HN 0.005 nan 8.250 nan 0.000 0.439 17 D N 0.253 120.669 120.400 0.027 0.000 2.183 17 D HA -0.088 4.496 4.640 -0.092 0.000 0.203 17 D C 1.925 178.342 176.300 0.195 0.000 0.969 17 D CA 0.866 54.953 54.000 0.144 0.000 0.842 17 D CB 0.031 40.767 40.800 -0.108 0.000 0.957 17 D HN 0.210 nan 8.370 nan 0.000 0.484 18 L N 0.447 121.642 121.223 -0.047 0.000 2.056 18 L HA -0.115 4.170 4.340 -0.092 0.000 0.207 18 L C 2.628 179.498 176.870 0.000 0.000 1.078 18 L CA 1.074 55.770 54.840 -0.239 0.000 0.749 18 L CB -0.190 41.552 42.059 -0.529 0.000 0.901 18 L HN -0.082 nan 8.230 nan 0.000 0.433 19 R N -0.221 120.293 120.500 0.024 0.000 2.075 19 R HA -0.138 4.147 4.340 -0.092 0.000 0.232 19 R C 1.892 178.291 176.300 0.164 0.000 1.126 19 R CA 1.403 57.567 56.100 0.107 0.000 0.963 19 R CB -0.273 30.063 30.300 0.060 0.000 0.858 19 R HN 0.351 nan 8.270 nan 0.000 0.435 20 D N -0.042 120.451 120.400 0.156 0.000 2.117 20 D HA -0.107 4.478 4.640 -0.092 0.000 0.198 20 D C 2.038 178.359 176.300 0.035 0.000 0.982 20 D CA 1.754 55.846 54.000 0.154 0.000 0.828 20 D CB -0.175 40.776 40.800 0.252 0.000 0.967 20 D HN 0.201 nan 8.370 nan 0.000 0.464 21 S N -0.408 115.234 115.700 -0.098 0.000 2.406 21 S HA -0.128 4.287 4.470 -0.092 0.000 0.228 21 S C 1.996 176.480 174.600 -0.193 0.000 1.020 21 S CA 0.208 58.002 58.200 -0.678 0.000 0.965 21 S CB -0.854 61.987 63.200 -0.597 0.000 0.798 21 S HN 0.494 nan 8.310 nan 0.000 0.488 22 W N 2.835 124.142 121.300 0.011 0.000 2.425 22 W HA 0.034 4.637 4.660 -0.095 0.000 0.277 22 W C 1.988 178.508 176.519 0.002 0.000 1.231 22 W CA 1.250 58.647 57.345 0.086 0.000 1.248 22 W CB -0.147 29.416 29.460 0.172 0.000 1.117 22 W HN 0.384 nan 8.180 nan 0.000 0.568 23 K N 0.408 120.805 120.400 -0.005 0.000 2.211 23 K HA -0.178 4.086 4.320 -0.092 0.000 0.204 23 K C 1.576 178.079 176.600 -0.162 0.000 1.047 23 K CA 1.609 57.849 56.287 -0.077 0.000 0.935 23 K CB -0.040 32.478 32.500 0.031 0.000 0.728 23 K HN 0.068 nan 8.250 nan 0.000 0.452 24 V N 0.669 120.497 119.914 -0.145 0.000 2.521 24 V HA -0.117 3.948 4.120 -0.092 0.000 0.239 24 V C 2.143 178.095 176.094 -0.238 0.000 1.053 24 V CA 0.565 62.803 62.300 -0.103 0.000 1.073 24 V CB -0.124 31.775 31.823 0.126 0.000 0.746 24 V HN 0.217 nan 8.190 nan 0.000 0.476 25 I N 1.726 122.101 120.570 -0.324 0.000 2.226 25 I HA -0.144 3.970 4.170 -0.092 0.000 0.245 25 I C 2.453 178.140 176.117 -0.717 0.000 1.100 25 I CA 2.177 63.225 61.300 -0.419 0.000 1.374 25 I CB -1.747 36.033 38.000 -0.367 0.000 1.057 25 I HN 0.427 nan 8.210 nan 0.000 0.413 26 G N 0.272 108.303 108.800 -1.282 0.000 2.848 26 G HA2 -0.101 3.804 3.960 -0.092 0.000 0.208 26 G HA3 -0.101 3.804 3.960 -0.092 0.000 0.208 26 G C 1.612 176.076 174.900 -0.727 0.000 1.152 26 G CA 0.793 44.951 45.100 -1.570 0.000 0.789 26 G HN 0.536 nan 8.290 nan 0.000 0.531 27 S N -0.825 114.581 115.700 -0.490 0.000 2.489 27 S HA 0.018 4.433 4.470 -0.092 0.000 0.228 27 S C 0.642 175.114 174.600 -0.212 0.000 0.995 27 S CA 0.686 58.720 58.200 -0.277 0.000 0.934 27 S CB 0.303 63.387 63.200 -0.194 0.000 0.771 27 S HN 0.165 nan 8.310 nan 0.000 0.522 28 D N 0.554 120.809 120.400 -0.242 0.000 2.468 28 D HA 0.354 4.938 4.640 -0.092 0.000 0.272 28 D C 0.545 176.730 176.300 -0.192 0.000 1.221 28 D CA -0.416 53.482 54.000 -0.170 0.000 0.860 28 D CB 0.723 41.443 40.800 -0.132 0.000 1.190 28 D HN 0.064 nan 8.370 nan 0.000 0.509 29 K N 1.073 121.357 120.400 -0.194 0.000 2.097 29 K HA -0.130 4.134 4.320 -0.092 0.000 0.205 29 K C 1.726 178.265 176.600 -0.101 0.000 1.050 29 K CA 0.786 56.962 56.287 -0.186 0.000 0.938 29 K CB 0.389 32.750 32.500 -0.232 0.000 0.718 29 K HN 0.196 nan 8.250 nan 0.000 0.442 30 K N 0.674 121.038 120.400 -0.060 0.000 2.025 30 K HA -0.106 4.159 4.320 -0.092 0.000 0.207 30 K C 2.215 178.786 176.600 -0.049 0.000 1.049 30 K CA 1.500 57.769 56.287 -0.031 0.000 0.933 30 K CB -0.254 32.241 32.500 -0.008 0.000 0.714 30 K HN 0.183 nan 8.250 nan 0.000 0.438 31 G N 0.985 109.747 108.800 -0.063 0.000 2.421 31 G HA2 -0.238 3.667 3.960 -0.092 0.000 0.216 31 G HA3 -0.238 3.667 3.960 -0.092 0.000 0.216 31 G C 1.313 176.164 174.900 -0.082 0.000 1.171 31 G CA 0.790 45.851 45.100 -0.065 0.000 0.775 31 G HN 0.302 nan 8.290 nan 0.000 0.543 32 N N 1.082 119.716 118.700 -0.110 0.000 2.354 32 N HA -0.044 4.641 4.740 -0.092 0.000 0.179 32 N C 2.327 177.766 175.510 -0.118 0.000 1.021 32 N CA 1.037 54.011 53.050 -0.126 0.000 0.887 32 N CB -0.462 37.922 38.487 -0.171 0.000 0.974 32 N HN 0.319 nan 8.380 nan 0.000 0.437 33 G N 1.053 109.791 108.800 -0.104 0.000 2.421 33 G HA2 -0.161 3.743 3.960 -0.092 0.000 0.216 33 G HA3 -0.161 3.743 3.960 -0.092 0.000 0.216 33 G C 1.682 176.525 174.900 -0.095 0.000 1.171 33 G CA 0.604 45.648 45.100 -0.092 0.000 0.775 33 G HN 0.164 nan 8.290 nan 0.000 0.543 34 V N 1.576 121.446 119.914 -0.074 0.000 2.427 34 V HA -0.104 3.961 4.120 -0.092 0.000 0.248 34 V C 3.312 179.352 176.094 -0.090 0.000 1.051 34 V CA 1.886 64.146 62.300 -0.066 0.000 1.048 34 V CB -0.763 31.038 31.823 -0.036 0.000 0.666 34 V HN 0.473 nan 8.190 nan 0.000 0.456 35 A N -0.368 122.398 122.820 -0.090 0.000 1.933 35 A HA -0.163 4.101 4.320 -0.092 0.000 0.218 35 A C 2.247 179.757 177.584 -0.124 0.000 1.175 35 A CA 1.755 53.736 52.037 -0.094 0.000 0.628 35 A CB -0.477 18.470 19.000 -0.088 0.000 0.814 35 A HN 0.486 nan 8.150 nan 0.000 0.444 36 L N -0.660 120.478 121.223 -0.142 0.000 1.994 36 L HA -0.169 4.115 4.340 -0.092 0.000 0.208 36 L C 2.610 179.338 176.870 -0.237 0.000 1.071 36 L CA 1.408 56.146 54.840 -0.170 0.000 0.745 36 L CB -0.515 41.449 42.059 -0.157 0.000 0.892 36 L HN 0.271 nan 8.230 nan 0.000 0.431 37 V N -0.207 119.538 119.914 -0.281 0.000 2.295 37 V HA -0.301 3.763 4.120 -0.092 0.000 0.246 37 V C 2.728 178.407 176.094 -0.690 0.000 1.049 37 V CA 2.370 64.357 62.300 -0.521 0.000 1.024 37 V CB -1.167 30.411 31.823 -0.409 0.000 0.648 37 V HN 0.697 nan 8.190 nan 0.000 0.447 38 T N -2.744 111.610 114.554 -0.333 0.000 2.788 38 T HA -0.215 4.080 4.350 -0.092 0.000 0.268 38 T C 1.765 176.392 174.700 -0.120 0.000 1.044 38 T CA 2.032 64.041 62.100 -0.152 0.000 1.139 38 T CB -0.744 68.101 68.868 -0.037 0.000 0.867 38 T HN 0.447 nan 8.240 nan 0.000 0.454 39 T N 2.059 116.525 114.554 -0.147 0.000 2.821 39 T HA 0.085 4.380 4.350 -0.092 0.000 0.267 39 T C 1.755 176.397 174.700 -0.097 0.000 1.046 39 T CA 1.040 63.084 62.100 -0.093 0.000 1.139 39 T CB -0.465 68.347 68.868 -0.093 0.000 0.871 39 T HN 0.253 nan 8.240 nan 0.000 0.454 40 L N 0.707 121.805 121.223 -0.207 0.000 2.017 40 L HA 0.009 4.293 4.340 -0.092 0.000 0.208 40 L C 1.822 178.686 176.870 -0.010 0.000 1.073 40 L CA 1.844 56.581 54.840 -0.172 0.000 0.745 40 L CB -0.870 40.993 42.059 -0.327 0.000 0.894 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 F N 0.069 120.004 119.950 -0.025 0.000 2.234 41 F HA -0.018 4.540 4.527 0.050 0.000 0.299 41 F C 2.542 178.344 175.800 0.003 0.000 1.087 41 F CA 0.679 58.675 58.000 -0.007 0.000 1.340 41 F CB -1.726 37.252 39.000 -0.037 0.000 1.031 41 F HN 0.216 nan 8.300 nan 0.000 0.500 42 A N 0.000 122.921 122.820 0.167 0.000 1.873 42 A HA -0.133 4.131 4.320 -0.092 0.000 0.215 42 A C 1.980 179.608 177.584 0.072 0.000 1.186 42 A CA 1.887 53.982 52.037 0.096 0.000 0.616 42 A CB -0.678 18.354 19.000 0.052 0.000 0.823 42 A HN 0.242 nan 8.150 nan 0.000 0.442 43 D N -0.344 120.091 120.400 0.057 0.000 2.213 43 D HA -0.004 4.581 4.640 -0.092 0.000 0.205 43 D C -0.221 176.118 176.300 0.067 0.000 0.961 43 D CA 0.831 54.859 54.000 0.047 0.000 0.853 43 D CB -0.229 40.586 40.800 0.025 0.000 0.967 43 D HN 0.450 nan 8.370 nan 0.000 0.496 44 N N 0.662 119.421 118.700 0.098 0.000 2.841 44 N HA 0.073 4.758 4.740 -0.092 0.000 0.257 44 N C 0.906 176.517 175.510 0.169 0.000 1.396 44 N CA -0.138 52.985 53.050 0.121 0.000 0.823 44 N CB 1.175 39.738 38.487 0.125 0.000 1.162 44 N HN 0.027 nan 8.380 nan 0.000 0.503 45 Q N 0.722 120.599 119.800 0.129 0.000 2.197 45 Q HA -0.279 4.005 4.340 -0.092 0.000 0.207 45 Q C 1.291 177.354 176.000 0.105 0.000 0.984 45 Q CA 1.407 57.278 55.803 0.113 0.000 0.869 45 Q CB -0.162 28.613 28.738 0.061 0.000 0.906 45 Q HN 0.533 nan 8.270 nan 0.000 0.426 46 E N 1.832 122.098 120.200 0.110 0.000 2.265 46 E HA -0.192 4.103 4.350 -0.092 0.000 0.196 46 E C 1.770 178.466 176.600 0.159 0.000 0.996 46 E CA 1.762 58.218 56.400 0.095 0.000 0.832 46 E CB -0.623 29.129 29.700 0.087 0.000 0.756 46 E HN 0.597 nan 8.360 nan 0.000 0.491 47 T N -0.675 114.053 114.554 0.290 0.000 3.051 47 T HA 0.036 4.331 4.350 -0.092 0.000 0.269 47 T C 2.059 177.098 174.700 0.565 0.000 1.127 47 T CA 0.572 62.981 62.100 0.515 0.000 1.107 47 T CB -0.533 68.666 68.868 0.551 0.000 0.898 47 T HN 0.174 nan 8.240 nan 0.000 0.517 48 I N 1.569 122.289 120.570 0.250 0.000 2.614 48 I HA 0.010 4.124 4.170 -0.092 0.000 0.258 48 I C 2.875 179.020 176.117 0.048 0.000 1.189 48 I CA 0.964 62.256 61.300 -0.013 0.000 1.462 48 I CB -0.729 37.118 38.000 -0.255 0.000 1.092 48 I HN 0.426 nan 8.210 nan 0.000 0.442 49 G N 0.162 108.950 108.800 -0.021 0.000 2.498 49 G HA2 -0.246 3.658 3.960 -0.092 0.000 0.219 49 G HA3 -0.246 3.658 3.960 -0.092 0.000 0.219 49 G C 1.258 176.012 174.900 -0.243 0.000 1.119 49 G CA 0.525 45.522 45.100 -0.172 0.000 0.766 49 G HN 0.371 nan 8.290 nan 0.000 0.552 50 Y N -1.131 119.122 120.300 -0.078 0.000 2.523 50 Y HA 0.321 4.825 4.550 -0.077 0.000 0.279 50 Y C 0.837 176.406 175.900 -0.551 0.000 1.139 50 Y CA -0.212 57.688 58.100 -0.334 0.000 1.296 50 Y CB 0.226 38.390 38.460 -0.492 0.000 1.045 50 Y HN 0.165 nan 8.280 nan 0.000 0.538 51 F N -0.504 119.485 119.950 0.064 0.000 2.908 51 F HA 0.301 4.730 4.527 -0.164 0.000 0.328 51 F C 1.575 177.332 175.800 -0.072 0.000 1.211 51 F CA -0.706 57.286 58.000 -0.013 0.000 1.291 51 F CB 0.067 39.062 39.000 -0.009 0.000 0.962 51 F HN -0.172 nan 8.300 nan 0.000 0.505 52 K N 0.985 121.404 120.400 0.033 0.000 2.211 52 K HA -0.180 4.084 4.320 -0.092 0.000 0.204 52 K C 2.341 178.950 176.600 0.014 0.000 1.047 52 K CA 1.221 57.507 56.287 -0.001 0.000 0.935 52 K CB 0.059 32.539 32.500 -0.032 0.000 0.728 52 K HN 0.303 nan 8.250 nan 0.000 0.452 53 R N 0.655 121.171 120.500 0.027 0.000 2.148 53 R HA -0.054 4.231 4.340 -0.092 0.000 0.227 53 R C 1.944 178.272 176.300 0.048 0.000 1.103 53 R CA 0.920 57.038 56.100 0.029 0.000 0.983 53 R CB -0.104 30.210 30.300 0.024 0.000 0.874 53 R HN 0.252 nan 8.270 nan 0.000 0.451 54 L N 0.072 121.342 121.223 0.079 0.000 2.465 54 L HA 0.057 4.341 4.340 -0.092 0.000 0.224 54 L C 1.454 178.347 176.870 0.039 0.000 1.145 54 L CA 0.606 55.492 54.840 0.076 0.000 0.834 54 L CB -0.724 41.398 42.059 0.106 0.000 0.944 54 L HN 0.550 nan 8.230 nan 0.000 0.451 55 G N 0.644 109.456 108.800 0.019 0.000 2.512 55 G HA2 -0.343 3.562 3.960 -0.092 0.000 0.254 55 G HA3 -0.343 3.562 3.960 -0.092 0.000 0.254 55 G C -0.188 174.702 174.900 -0.017 0.000 1.199 55 G CA 0.083 45.184 45.100 0.002 0.000 0.941 55 G HN 0.287 nan 8.290 nan 0.000 0.569 56 D N 1.575 121.969 120.400 -0.011 0.000 2.441 56 D HA 0.315 4.899 4.640 -0.092 0.000 0.243 56 D C 2.018 178.309 176.300 -0.015 0.000 1.257 56 D CA 0.636 54.624 54.000 -0.019 0.000 1.027 56 D CB 0.377 41.172 40.800 -0.008 0.000 1.084 56 D HN 1.133 nan 8.370 nan 0.000 0.514 57 V N 1.717 121.603 119.914 -0.046 0.000 3.078 57 V HA -0.150 3.915 4.120 -0.092 0.000 0.265 57 V C 1.901 178.007 176.094 0.021 0.000 1.122 57 V CA 1.482 63.768 62.300 -0.023 0.000 1.141 57 V CB -0.924 30.794 31.823 -0.176 0.000 0.735 57 V HN 0.472 nan 8.190 nan 0.000 0.498 58 S N -0.118 115.581 115.700 -0.000 0.000 2.481 58 S HA -0.179 4.236 4.470 -0.092 0.000 0.231 58 S C 1.848 176.462 174.600 0.024 0.000 0.996 58 S CA 1.263 59.472 58.200 0.016 0.000 0.942 58 S CB -0.539 62.662 63.200 0.002 0.000 0.768 58 S HN 0.727 nan 8.310 nan 0.000 0.520 59 Q N 1.080 120.893 119.800 0.022 0.000 2.297 59 Q HA 0.205 4.490 4.340 -0.092 0.000 0.204 59 Q C 1.734 177.751 176.000 0.029 0.000 0.962 59 Q CA 0.377 56.193 55.803 0.022 0.000 0.879 59 Q CB -0.553 28.196 28.738 0.020 0.000 0.947 59 Q HN 0.754 nan 8.270 nan 0.000 0.462 60 G N 1.313 110.140 108.800 0.044 0.000 2.591 60 G HA2 -0.482 3.422 3.960 -0.092 0.000 0.298 60 G HA3 -0.482 3.422 3.960 -0.092 0.000 0.298 60 G C 0.651 175.573 174.900 0.037 0.000 1.195 60 G CA 0.609 45.737 45.100 0.047 0.000 0.989 60 G HN 0.349 nan 8.290 nan 0.000 0.551 61 M N 1.187 120.800 119.600 0.022 0.000 2.108 61 M HA 0.063 4.488 4.480 -0.092 0.000 0.257 61 M C 2.761 179.074 176.300 0.022 0.000 1.071 61 M CA 3.256 58.567 55.300 0.018 0.000 1.093 61 M CB -0.853 31.750 32.600 0.006 0.000 1.345 61 M HN 1.468 nan 8.290 nan 0.000 0.403 62 A N -0.479 122.353 122.820 0.020 0.000 2.125 62 A HA -0.137 4.127 4.320 -0.092 0.000 0.219 62 A C 1.263 178.862 177.584 0.024 0.000 1.156 62 A CA 1.136 53.184 52.037 0.019 0.000 0.671 62 A CB -1.303 17.706 19.000 0.015 0.000 0.794 62 A HN 0.752 nan 8.150 nan 0.000 0.459 63 N N 0.378 119.097 118.700 0.032 0.000 2.402 63 N HA 0.062 4.747 4.740 -0.092 0.000 0.252 63 N C -0.009 175.528 175.510 0.046 0.000 1.118 63 N CA -0.302 52.771 53.050 0.038 0.000 0.945 63 N CB 0.442 38.956 38.487 0.045 0.000 1.147 63 N HN 0.151 nan 8.380 nan 0.000 0.495 64 D N 3.281 123.706 120.400 0.041 0.000 2.133 64 D HA -0.201 4.383 4.640 -0.092 0.000 0.195 64 D C 1.186 177.524 176.300 0.063 0.000 0.997 64 D CA 1.511 55.538 54.000 0.046 0.000 0.840 64 D CB 0.226 41.048 40.800 0.037 0.000 0.947 64 D HN 0.633 nan 8.370 nan 0.000 0.452 65 K N 0.294 120.734 120.400 0.067 0.000 2.057 65 K HA -0.053 4.212 4.320 -0.092 0.000 0.206 65 K C 2.324 179.000 176.600 0.127 0.000 1.050 65 K CA 0.336 56.676 56.287 0.089 0.000 0.935 65 K CB -0.173 32.374 32.500 0.077 0.000 0.715 65 K HN 0.108 nan 8.250 nan 0.000 0.439 66 L N 1.039 122.330 121.223 0.114 0.000 2.093 66 L HA -0.144 4.140 4.340 -0.092 0.000 0.208 66 L C 2.659 179.610 176.870 0.136 0.000 1.085 66 L CA 1.108 56.033 54.840 0.142 0.000 0.755 66 L CB -0.096 42.034 42.059 0.118 0.000 0.904 66 L HN 0.079 nan 8.230 nan 0.000 0.435 67 R N -0.504 120.052 120.500 0.093 0.000 2.075 67 R HA -0.120 4.164 4.340 -0.092 0.000 0.232 67 R C 2.140 178.489 176.300 0.082 0.000 1.126 67 R CA 1.354 57.495 56.100 0.069 0.000 0.963 67 R CB -0.553 29.777 30.300 0.049 0.000 0.858 67 R HN 0.492 nan 8.270 nan 0.000 0.435 68 G N -0.583 108.277 108.800 0.100 0.000 2.422 68 G HA2 -0.338 3.567 3.960 -0.092 0.000 0.218 68 G HA3 -0.338 3.567 3.960 -0.092 0.000 0.218 68 G C 1.242 176.224 174.900 0.137 0.000 1.146 68 G CA 1.283 46.446 45.100 0.105 0.000 0.769 68 G HN 0.497 nan 8.290 nan 0.000 0.547 69 H N 0.917 120.040 119.070 0.088 0.000 2.333 69 H HA 0.036 4.543 4.556 -0.081 0.000 0.302 69 H C 2.742 178.129 175.328 0.099 0.000 1.075 69 H CA 1.890 58.005 56.048 0.111 0.000 1.348 69 H CB -0.163 29.681 29.762 0.136 0.000 1.393 69 H HN 0.252 nan 8.280 nan 0.000 0.509 70 S N 0.201 115.874 115.700 -0.044 0.000 2.359 70 S HA -0.153 4.262 4.470 -0.092 0.000 0.224 70 S C 2.297 176.853 174.600 -0.073 0.000 1.035 70 S CA 1.548 59.681 58.200 -0.112 0.000 1.018 70 S CB -0.313 62.871 63.200 -0.028 0.000 0.876 70 S HN 0.417 nan 8.310 nan 0.000 0.448 71 I N 1.324 121.901 120.570 0.010 0.000 2.179 71 I HA -0.187 3.927 4.170 -0.092 0.000 0.242 71 I C 2.514 178.741 176.117 0.184 0.000 1.088 71 I CA 1.252 62.605 61.300 0.087 0.000 1.357 71 I CB -0.947 37.133 38.000 0.133 0.000 1.051 71 I HN 0.269 nan 8.210 nan 0.000 0.409 72 T N 1.507 116.146 114.554 0.141 0.000 2.759 72 T HA -0.191 4.103 4.350 -0.092 0.000 0.269 72 T C 1.956 176.740 174.700 0.141 0.000 1.042 72 T CA 1.253 63.462 62.100 0.182 0.000 1.140 72 T CB -0.379 68.546 68.868 0.096 0.000 0.864 72 T HN 0.343 nan 8.240 nan 0.000 0.455 73 L N 0.442 121.649 121.223 -0.026 0.000 2.042 73 L HA -0.107 4.178 4.340 -0.092 0.000 0.210 73 L C 2.223 179.117 176.870 0.040 0.000 1.076 73 L CA 1.403 56.230 54.840 -0.020 0.000 0.749 73 L CB -0.357 41.600 42.059 -0.169 0.000 0.893 73 L HN 0.177 nan 8.230 nan 0.000 0.432 74 M N -1.212 118.404 119.600 0.026 0.000 2.279 74 M HA -0.197 4.227 4.480 -0.092 0.000 0.264 74 M C 2.029 178.308 176.300 -0.035 0.000 1.062 74 M CA 1.553 56.876 55.300 0.039 0.000 1.099 74 M CB -1.171 31.401 32.600 -0.046 0.000 1.394 74 M HN 0.322 nan 8.290 nan 0.000 0.426 75 Y N 0.013 120.348 120.300 0.058 0.000 2.561 75 Y HA 0.070 4.563 4.550 -0.094 0.000 0.291 75 Y C 2.431 178.258 175.900 -0.121 0.000 1.141 75 Y CA 0.883 58.993 58.100 0.016 0.000 1.303 75 Y CB -0.641 37.831 38.460 0.020 0.000 1.015 75 Y HN 0.246 nan 8.280 nan 0.000 0.547 76 A N -0.292 122.485 122.820 -0.072 0.000 1.930 76 A HA -0.041 4.223 4.320 -0.092 0.000 0.215 76 A C 2.086 179.108 177.584 -0.938 0.000 1.176 76 A CA 0.959 52.766 52.037 -0.384 0.000 0.632 76 A CB -0.747 18.191 19.000 -0.104 0.000 0.819 76 A HN 0.426 nan 8.150 nan 0.000 0.445 77 L N -0.904 119.977 121.223 -0.569 0.000 2.093 77 L HA -0.191 4.094 4.340 -0.092 0.000 0.208 77 L C 2.805 179.199 176.870 -0.793 0.000 1.085 77 L CA 1.578 56.058 54.840 -0.600 0.000 0.755 77 L CB -0.449 41.380 42.059 -0.384 0.000 0.904 77 L HN 0.461 nan 8.230 nan 0.000 0.435 78 Q N 0.696 120.153 119.800 -0.571 0.000 2.135 78 Q HA -0.239 4.046 4.340 -0.092 0.000 0.204 78 Q C 1.988 177.826 176.000 -0.271 0.000 0.981 78 Q CA 1.813 57.414 55.803 -0.336 0.000 0.856 78 Q CB -0.284 28.499 28.738 0.076 0.000 0.902 78 Q HN 0.336 nan 8.270 nan 0.000 0.425 79 N N -0.632 117.896 118.700 -0.287 0.000 2.058 79 N HA -0.144 4.540 4.740 -0.092 0.000 0.191 79 N C 1.377 176.807 175.510 -0.134 0.000 1.037 79 N CA 1.545 54.473 53.050 -0.204 0.000 0.848 79 N CB -0.305 38.023 38.487 -0.264 0.000 1.021 79 N HN 0.254 nan 8.380 nan 0.000 0.422 80 F N 1.491 121.300 119.950 -0.235 0.000 2.095 80 F HA -0.078 4.392 4.527 -0.095 0.000 0.298 80 F C 2.392 178.007 175.800 -0.308 0.000 1.104 80 F CA 0.315 58.149 58.000 -0.277 0.000 1.232 80 F CB -0.954 37.844 39.000 -0.336 0.000 0.987 80 F HN 0.033 nan 8.300 nan 0.000 0.475 81 I N 0.302 120.730 120.570 -0.237 0.000 2.208 81 I HA -0.259 3.856 4.170 -0.092 0.000 0.245 81 I C 1.879 177.899 176.117 -0.162 0.000 1.097 81 I CA 1.502 62.614 61.300 -0.313 0.000 1.363 81 I CB -1.244 36.397 38.000 -0.599 0.000 1.051 81 I HN 0.110 nan 8.210 nan 0.000 0.413 82 D N 0.410 120.741 120.400 -0.114 0.000 2.219 82 D HA -0.125 4.460 4.640 -0.092 0.000 0.205 82 D C 1.879 178.160 176.300 -0.032 0.000 0.970 82 D CA 0.776 54.750 54.000 -0.043 0.000 0.851 82 D CB -0.043 40.750 40.800 -0.012 0.000 0.943 82 D HN 0.381 nan 8.370 nan 0.000 0.488 83 Q N -0.076 119.703 119.800 -0.035 0.000 2.280 83 Q HA 0.173 4.457 4.340 -0.092 0.000 0.201 83 Q C 2.164 178.132 176.000 -0.054 0.000 0.890 83 Q CA -0.148 55.638 55.803 -0.028 0.000 0.947 83 Q CB 0.337 29.071 28.738 -0.007 0.000 1.081 83 Q HN 0.370 nan 8.270 nan 0.000 0.502 84 L N 0.613 121.791 121.223 -0.076 0.000 2.127 84 L HA -0.200 4.084 4.340 -0.092 0.000 0.211 84 L C 1.148 177.976 176.870 -0.069 0.000 1.089 84 L CA 1.173 55.956 54.840 -0.096 0.000 0.757 84 L CB -0.138 41.850 42.059 -0.118 0.000 0.899 84 L HN 0.107 nan 8.230 nan 0.000 0.434 85 D N -0.721 119.652 120.400 -0.046 0.000 2.349 85 D HA -0.029 4.555 4.640 -0.092 0.000 0.224 85 D C 0.584 176.872 176.300 -0.020 0.000 1.029 85 D CA 0.530 54.512 54.000 -0.030 0.000 0.879 85 D CB 0.007 40.796 40.800 -0.019 0.000 0.906 85 D HN 0.151 nan 8.370 nan 0.000 0.528 86 N N 0.505 119.192 118.700 -0.021 0.000 2.682 86 N HA 0.135 4.819 4.740 -0.092 0.000 0.252 86 N C -2.165 173.339 175.510 -0.011 0.000 1.081 86 N CA -1.757 51.289 53.050 -0.007 0.000 0.844 86 N CB 1.935 40.422 38.487 -0.000 0.000 1.167 86 N HN -0.276 nan 8.380 nan 0.000 0.523 87 P HA -0.155 nan 4.420 nan 0.000 0.218 87 P C 0.653 177.951 177.300 -0.004 0.000 1.152 87 P CA 1.241 64.342 63.100 0.002 0.000 0.857 87 P CB 0.482 32.235 31.700 0.089 0.000 0.787 88 D N -0.879 119.569 120.400 0.080 0.000 2.117 88 D HA -0.143 4.441 4.640 -0.092 0.000 0.197 88 D C 1.490 177.787 176.300 -0.004 0.000 0.987 88 D CA 1.168 55.225 54.000 0.096 0.000 0.829 88 D CB -0.626 40.244 40.800 0.116 0.000 0.961 88 D HN 0.213 nan 8.370 nan 0.000 0.460 89 D N 0.387 120.782 120.400 -0.008 0.000 2.149 89 D HA -0.092 4.493 4.640 -0.092 0.000 0.201 89 D C 2.231 178.505 176.300 -0.042 0.000 0.972 89 D CA 0.155 54.147 54.000 -0.014 0.000 0.835 89 D CB -0.248 40.552 40.800 -0.000 0.000 0.966 89 D HN 0.120 nan 8.370 nan 0.000 0.476 90 L N 0.841 122.017 121.223 -0.079 0.000 2.046 90 L HA -0.146 4.138 4.340 -0.092 0.000 0.208 90 L C 2.204 178.957 176.870 -0.196 0.000 1.077 90 L CA 1.347 56.112 54.840 -0.124 0.000 0.747 90 L CB -0.458 41.504 42.059 -0.162 0.000 0.896 90 L HN -0.147 nan 8.230 nan 0.000 0.432 91 V N -0.251 119.500 119.914 -0.271 0.000 2.295 91 V HA -0.347 3.718 4.120 -0.092 0.000 0.246 91 V C 2.875 178.843 176.094 -0.210 0.000 1.049 91 V CA 1.731 63.808 62.300 -0.371 0.000 1.024 91 V CB -1.067 30.308 31.823 -0.747 0.000 0.648 91 V HN 0.857 nan 8.190 nan 0.000 0.447 92 C N -1.142 118.086 119.300 -0.121 0.000 2.435 92 C HA -0.027 4.378 4.460 -0.092 0.000 0.279 92 C C 2.510 177.502 174.990 0.004 0.000 1.321 92 C CA 0.446 59.440 59.018 -0.040 0.000 1.752 92 C CB -1.322 26.415 27.740 -0.005 0.000 1.959 92 C HN 0.316 nan 8.230 nan 0.000 0.500 93 V N 1.176 121.101 119.914 0.018 0.000 2.548 93 V HA -0.102 3.962 4.120 -0.092 0.000 0.249 93 V C 2.811 179.013 176.094 0.179 0.000 1.055 93 V CA 1.961 64.329 62.300 0.114 0.000 1.065 93 V CB -0.339 31.574 31.823 0.151 0.000 0.681 93 V HN 0.550 nan 8.190 nan 0.000 0.462 94 V N -0.148 119.766 119.914 -0.000 0.000 2.379 94 V HA -0.198 3.866 4.120 -0.092 0.000 0.245 94 V C 2.350 178.459 176.094 0.026 0.000 1.044 94 V CA 1.797 64.026 62.300 -0.119 0.000 1.036 94 V CB -0.540 31.046 31.823 -0.394 0.000 0.664 94 V HN 0.609 nan 8.190 nan 0.000 0.453 95 E N 0.281 120.475 120.200 -0.010 0.000 2.106 95 E HA -0.263 4.031 4.350 -0.092 0.000 0.192 95 E C 2.185 178.830 176.600 0.076 0.000 0.984 95 E CA 1.281 57.689 56.400 0.012 0.000 0.806 95 E CB -0.124 29.563 29.700 -0.021 0.000 0.750 95 E HN 0.446 nan 8.360 nan 0.000 0.458 96 K N 1.256 121.719 120.400 0.105 0.000 2.057 96 K HA -0.186 4.079 4.320 -0.092 0.000 0.207 96 K C 1.778 178.484 176.600 0.177 0.000 1.049 96 K CA 1.165 57.523 56.287 0.118 0.000 0.931 96 K CB -0.521 32.049 32.500 0.117 0.000 0.714 96 K HN 0.114 nan 8.250 nan 0.000 0.440 97 F N 0.671 120.682 119.950 0.101 0.000 2.186 97 F HA 0.028 4.499 4.527 -0.093 0.000 0.299 97 F C 1.814 177.703 175.800 0.148 0.000 1.090 97 F CA 1.465 59.561 58.000 0.159 0.000 1.307 97 F CB -0.549 38.613 39.000 0.269 0.000 1.019 97 F HN 0.091 nan 8.300 nan 0.000 0.489 98 A N -0.112 122.854 122.820 0.243 0.000 2.066 98 A HA -0.027 4.238 4.320 -0.092 0.000 0.218 98 A C 2.257 179.860 177.584 0.033 0.000 1.157 98 A CA 1.363 53.453 52.037 0.088 0.000 0.670 98 A CB -1.313 17.718 19.000 0.050 0.000 0.804 98 A HN 0.284 nan 8.150 nan 0.000 0.453 99 V N 1.285 121.216 119.914 0.029 0.000 2.231 99 V HA -0.347 3.717 4.120 -0.092 0.000 0.250 99 V C 2.275 178.357 176.094 -0.021 0.000 1.058 99 V CA 2.383 64.687 62.300 0.006 0.000 1.022 99 V CB -0.908 30.921 31.823 0.009 0.000 0.640 99 V HN 0.592 nan 8.190 nan 0.000 0.445 100 N N -0.779 117.888 118.700 -0.056 0.000 2.244 100 N HA -0.127 4.558 4.740 -0.092 0.000 0.183 100 N C 1.711 177.105 175.510 -0.193 0.000 1.016 100 N CA 1.316 54.288 53.050 -0.130 0.000 0.866 100 N CB -0.416 37.956 38.487 -0.191 0.000 0.980 100 N HN 0.654 nan 8.380 nan 0.000 0.430 101 H N 0.220 119.191 119.070 -0.165 0.000 2.470 101 H HA 0.202 4.701 4.556 -0.095 0.000 0.289 101 H C 1.985 177.268 175.328 -0.075 0.000 1.033 101 H CA 0.571 56.545 56.048 -0.123 0.000 1.331 101 H CB 0.072 29.757 29.762 -0.129 0.000 1.414 101 H HN 0.159 nan 8.280 nan 0.000 0.545 102 I N -0.279 120.314 120.570 0.039 0.000 2.353 102 I HA -0.216 3.898 4.170 -0.092 0.000 0.248 102 I C 1.898 178.017 176.117 0.003 0.000 1.119 102 I CA 1.221 62.532 61.300 0.019 0.000 1.417 102 I CB -0.176 37.829 38.000 0.008 0.000 1.078 102 I HN 0.236 nan 8.210 nan 0.000 0.421 103 T N 0.609 115.153 114.554 -0.018 0.000 2.833 103 T HA -0.123 4.171 4.350 -0.092 0.000 0.269 103 T C 1.789 176.476 174.700 -0.021 0.000 1.054 103 T CA 1.093 63.179 62.100 -0.023 0.000 1.135 103 T CB -0.212 68.633 68.868 -0.039 0.000 0.869 103 T HN 0.317 nan 8.240 nan 0.000 0.466 104 R N 0.885 121.361 120.500 -0.041 0.000 2.323 104 R HA 0.140 4.424 4.340 -0.092 0.000 0.198 104 R C 0.286 176.615 176.300 0.049 0.000 0.988 104 R CA 0.175 56.261 56.100 -0.024 0.000 1.041 104 R CB -0.051 30.185 30.300 -0.108 0.000 0.926 104 R HN 0.346 nan 8.270 nan 0.000 0.476 105 K N 0.567 120.993 120.400 0.042 0.000 3.125 105 K HA -0.154 4.110 4.320 -0.092 0.000 0.268 105 K C -0.731 175.925 176.600 0.094 0.000 1.078 105 K CA 0.513 56.845 56.287 0.075 0.000 0.775 105 K CB -1.487 31.072 32.500 0.098 0.000 1.253 105 K HN 0.263 nan 8.250 nan 0.000 0.486 106 I N 2.085 122.677 120.570 0.036 0.000 2.287 106 I HA 0.034 4.149 4.170 -0.092 0.000 0.290 106 I C 1.101 177.261 176.117 0.072 0.000 1.069 106 I CA -0.467 60.834 61.300 0.003 0.000 1.237 106 I CB 0.910 38.899 38.000 -0.019 0.000 1.418 106 I HN 0.236 nan 8.210 nan 0.000 0.481 107 S N 4.694 120.446 115.700 0.087 0.000 2.596 107 S HA 0.271 4.685 4.470 -0.092 0.000 0.260 107 S C 1.396 176.061 174.600 0.108 0.000 1.336 107 S CA -0.102 58.149 58.200 0.084 0.000 0.993 107 S CB 1.471 64.722 63.200 0.086 0.000 0.923 107 S HN 0.674 nan 8.310 nan 0.000 0.567 108 A N 1.386 124.253 122.820 0.078 0.000 1.933 108 A HA 0.175 4.440 4.320 -0.092 0.000 0.218 108 A C 2.379 180.048 177.584 0.141 0.000 1.175 108 A CA 1.666 53.757 52.037 0.090 0.000 0.628 108 A CB -1.636 17.386 19.000 0.037 0.000 0.814 108 A HN 1.305 nan 8.150 nan 0.000 0.444 109 A N -0.329 122.558 122.820 0.111 0.000 1.898 109 A HA -0.120 4.145 4.320 -0.092 0.000 0.216 109 A C 1.975 179.635 177.584 0.128 0.000 1.181 109 A CA 2.045 54.146 52.037 0.107 0.000 0.620 109 A CB -0.462 18.588 19.000 0.085 0.000 0.819 109 A HN 0.494 nan 8.150 nan 0.000 0.442 110 E N -0.742 119.542 120.200 0.141 0.000 2.077 110 E HA -0.171 4.124 4.350 -0.092 0.000 0.193 110 E C 1.624 178.311 176.600 0.144 0.000 0.989 110 E CA 1.361 57.845 56.400 0.141 0.000 0.800 110 E CB -0.477 29.301 29.700 0.130 0.000 0.746 110 E HN 0.548 nan 8.360 nan 0.000 0.452 111 F N 0.111 120.085 119.950 0.039 0.000 2.171 111 F HA 0.009 4.483 4.527 -0.090 0.000 0.300 111 F C 2.036 177.869 175.800 0.056 0.000 1.090 111 F CA 1.701 59.731 58.000 0.050 0.000 1.293 111 F CB -0.474 38.551 39.000 0.042 0.000 1.013 111 F HN 0.153 nan 8.300 nan 0.000 0.486 112 G N -0.129 108.796 108.800 0.209 0.000 2.535 112 G HA2 -0.252 3.653 3.960 -0.092 0.000 0.218 112 G HA3 -0.252 3.653 3.960 -0.092 0.000 0.218 112 G C 1.594 176.516 174.900 0.037 0.000 1.122 112 G CA 0.452 45.626 45.100 0.125 0.000 0.769 112 G HN 0.335 nan 8.290 nan 0.000 0.549 113 K N -0.509 119.901 120.400 0.015 0.000 2.515 113 K HA 0.057 4.322 4.320 -0.092 0.000 0.196 113 K C 1.829 178.403 176.600 -0.043 0.000 1.038 113 K CA 0.102 56.393 56.287 0.007 0.000 0.967 113 K CB 0.014 32.538 32.500 0.041 0.000 0.780 113 K HN 0.338 nan 8.250 nan 0.000 0.483 114 I N 1.449 121.948 120.570 -0.119 0.000 3.111 114 I HA -0.129 3.986 4.170 -0.092 0.000 0.272 114 I C 1.063 177.130 176.117 -0.084 0.000 1.268 114 I CA 0.945 62.152 61.300 -0.155 0.000 1.467 114 I CB -0.243 37.571 38.000 -0.309 0.000 1.087 114 I HN 0.132 nan 8.210 nan 0.000 0.467 115 N N 0.059 118.740 118.700 -0.031 0.000 2.120 115 N HA -0.140 4.545 4.740 -0.092 0.000 0.188 115 N C 1.946 177.454 175.510 -0.004 0.000 1.024 115 N CA 1.109 54.164 53.050 0.009 0.000 0.852 115 N CB -0.391 38.121 38.487 0.041 0.000 1.003 115 N HN 0.491 nan 8.380 nan 0.000 0.424 116 G N 1.730 110.525 108.800 -0.009 0.000 2.480 116 G HA2 -0.169 3.736 3.960 -0.092 0.000 0.216 116 G HA3 -0.169 3.736 3.960 -0.092 0.000 0.216 116 G C -0.818 174.062 174.900 -0.033 0.000 1.200 116 G CA 0.659 45.754 45.100 -0.010 0.000 0.782 116 G HN 0.272 nan 8.290 nan 0.000 0.554 117 P HA -0.063 nan 4.420 nan 0.000 0.216 117 P C 1.941 179.177 177.300 -0.106 0.000 1.153 117 P CA 0.804 63.853 63.100 -0.086 0.000 0.858 117 P CB -0.059 31.572 31.700 -0.115 0.000 0.789 118 I N -0.503 119.997 120.570 -0.118 0.000 2.226 118 I HA -0.268 3.847 4.170 -0.092 0.000 0.245 118 I C 2.470 178.499 176.117 -0.146 0.000 1.100 118 I CA 1.513 62.705 61.300 -0.181 0.000 1.374 118 I CB -0.475 37.419 38.000 -0.177 0.000 1.057 118 I HN -0.042 nan 8.210 nan 0.000 0.413 119 K N 1.498 121.861 120.400 -0.062 0.000 2.057 119 K HA -0.207 4.057 4.320 -0.092 0.000 0.207 119 K C 2.093 178.683 176.600 -0.017 0.000 1.049 119 K CA 1.500 57.778 56.287 -0.014 0.000 0.931 119 K CB 0.058 32.570 32.500 0.019 0.000 0.714 119 K HN 0.217 nan 8.250 nan 0.000 0.440 120 K N 0.085 120.464 120.400 -0.035 0.000 2.057 120 K HA -0.068 4.196 4.320 -0.092 0.000 0.206 120 K C 2.026 178.599 176.600 -0.045 0.000 1.050 120 K CA 1.269 57.537 56.287 -0.031 0.000 0.935 120 K CB 0.019 32.498 32.500 -0.035 0.000 0.715 120 K HN -0.011 nan 8.250 nan 0.000 0.439 121 V N 2.067 121.933 119.914 -0.081 0.000 2.343 121 V HA -0.225 3.840 4.120 -0.092 0.000 0.247 121 V C 2.233 178.285 176.094 -0.070 0.000 1.051 121 V CA 1.519 63.761 62.300 -0.096 0.000 1.036 121 V CB -0.416 31.316 31.823 -0.151 0.000 0.654 121 V HN 0.266 nan 8.190 nan 0.000 0.451 122 L N 0.098 121.274 121.223 -0.077 0.000 2.046 122 L HA -0.149 4.136 4.340 -0.092 0.000 0.208 122 L C 2.711 179.660 176.870 0.131 0.000 1.077 122 L CA 1.573 56.427 54.840 0.022 0.000 0.747 122 L CB -0.752 41.303 42.059 -0.008 0.000 0.896 122 L HN 0.362 nan 8.230 nan 0.000 0.432 123 A N -0.005 122.851 122.820 0.060 0.000 1.972 123 A HA -0.199 4.065 4.320 -0.092 0.000 0.219 123 A C 2.484 180.069 177.584 0.001 0.000 1.169 123 A CA 1.780 53.842 52.037 0.041 0.000 0.635 123 A CB -0.611 18.405 19.000 0.026 0.000 0.810 123 A HN 0.533 nan 8.150 nan 0.000 0.446 124 S N -0.809 114.887 115.700 -0.007 0.000 2.447 124 S HA -0.049 4.366 4.470 -0.092 0.000 0.233 124 S C 1.330 175.907 174.600 -0.038 0.000 1.006 124 S CA 1.154 59.338 58.200 -0.027 0.000 0.957 124 S CB -0.062 63.118 63.200 -0.034 0.000 0.773 124 S HN 0.392 nan 8.310 nan 0.000 0.507 125 K N 1.350 121.742 120.400 -0.013 0.000 2.372 125 K HA 0.275 4.540 4.320 -0.092 0.000 0.200 125 K C -0.098 176.345 176.600 -0.261 0.000 1.022 125 K CA -0.115 56.142 56.287 -0.052 0.000 1.125 125 K CB -0.270 32.303 32.500 0.122 0.000 0.855 125 K HN 0.368 nan 8.250 nan 0.000 0.524 126 N N 0.453 119.032 118.700 -0.201 0.000 2.861 126 N HA -0.166 4.518 4.740 -0.092 0.000 0.247 126 N C -1.228 174.028 175.510 -0.423 0.000 1.117 126 N CA 0.489 53.373 53.050 -0.277 0.000 0.703 126 N CB -1.704 36.602 38.487 -0.301 0.000 1.052 126 N HN 0.083 nan 8.380 nan 0.000 0.555 127 F N 1.174 121.076 119.950 -0.081 0.000 2.361 127 F HA 0.509 4.980 4.527 -0.093 0.000 0.364 127 F C 1.699 177.570 175.800 0.118 0.000 1.117 127 F CA -0.317 57.629 58.000 -0.090 0.000 1.071 127 F CB 1.045 39.882 39.000 -0.271 0.000 1.188 127 F HN 0.025 nan 8.300 nan 0.000 0.464 128 G N 2.094 111.115 108.800 0.368 0.000 2.590 128 G HA2 -0.040 3.865 3.960 -0.092 0.000 0.276 128 G HA3 -0.040 3.865 3.960 -0.092 0.000 0.276 128 G C 0.762 175.830 174.900 0.280 0.000 1.337 128 G CA -0.392 44.870 45.100 0.268 0.000 1.030 128 G HN 0.584 nan 8.290 nan 0.000 0.534 129 D N -0.740 119.760 120.400 0.166 0.000 2.221 129 D HA -0.125 4.459 4.640 -0.092 0.000 0.204 129 D C 2.050 178.419 176.300 0.115 0.000 0.982 129 D CA 1.017 55.093 54.000 0.127 0.000 0.857 129 D CB -0.004 40.843 40.800 0.078 0.000 0.934 129 D HN 0.526 nan 8.370 nan 0.000 0.475 130 K N 0.007 120.456 120.400 0.081 0.000 2.044 130 K HA -0.205 4.059 4.320 -0.092 0.000 0.210 130 K C 1.972 178.517 176.600 -0.091 0.000 1.049 130 K CA 1.245 57.496 56.287 -0.061 0.000 0.927 130 K CB -0.122 32.266 32.500 -0.187 0.000 0.713 130 K HN 0.156 nan 8.250 nan 0.000 0.443 131 Y N -0.177 120.226 120.300 0.172 0.000 2.337 131 Y HA 0.017 4.511 4.550 -0.093 0.000 0.293 131 Y C 2.272 178.343 175.900 0.286 0.000 1.123 131 Y CA 0.825 59.062 58.100 0.228 0.000 1.201 131 Y CB -0.264 38.354 38.460 0.263 0.000 1.011 131 Y HN 0.170 nan 8.280 nan 0.000 0.545 132 A N 0.545 123.566 122.820 0.336 0.000 1.933 132 A HA -0.186 4.078 4.320 -0.092 0.000 0.218 132 A C 2.009 179.721 177.584 0.213 0.000 1.175 132 A CA 1.821 54.007 52.037 0.248 0.000 0.628 132 A CB -0.563 18.531 19.000 0.158 0.000 0.814 132 A HN 0.423 nan 8.150 nan 0.000 0.444 133 N N 0.489 119.275 118.700 0.143 0.000 2.188 133 N HA -0.074 4.611 4.740 -0.092 0.000 0.184 133 N C 1.916 177.468 175.510 0.070 0.000 1.018 133 N CA 1.374 54.475 53.050 0.085 0.000 0.858 133 N CB -0.508 38.002 38.487 0.039 0.000 0.989 133 N HN 0.469 nan 8.380 nan 0.000 0.426 134 A N 0.487 123.348 122.820 0.067 0.000 1.877 134 A HA -0.128 4.137 4.320 -0.092 0.000 0.216 134 A C 1.998 179.548 177.584 -0.057 0.000 1.186 134 A CA 1.089 53.109 52.037 -0.029 0.000 0.620 134 A CB -1.078 17.882 19.000 -0.066 0.000 0.822 134 A HN 0.359 nan 8.150 nan 0.000 0.443 135 W N -0.378 120.930 121.300 0.013 0.000 2.402 135 W HA 0.070 4.675 4.660 -0.091 0.000 0.286 135 W C 2.677 179.194 176.519 -0.003 0.000 1.221 135 W CA 1.197 58.545 57.345 0.005 0.000 1.257 135 W CB -0.130 29.344 29.460 0.024 0.000 1.120 135 W HN 0.387 nan 8.180 nan 0.000 0.551 136 A N 0.259 123.203 122.820 0.206 0.000 2.019 136 A HA -0.188 4.077 4.320 -0.092 0.000 0.219 136 A C 1.873 179.491 177.584 0.057 0.000 1.164 136 A CA 1.567 53.679 52.037 0.124 0.000 0.644 136 A CB -0.478 18.579 19.000 0.095 0.000 0.805 136 A HN 0.308 nan 8.150 nan 0.000 0.449 137 K N -1.029 119.377 120.400 0.010 0.000 2.155 137 K HA 0.003 4.267 4.320 -0.092 0.000 0.203 137 K C 1.842 178.388 176.600 -0.091 0.000 1.052 137 K CA 1.019 57.279 56.287 -0.045 0.000 0.948 137 K CB -0.238 32.220 32.500 -0.070 0.000 0.728 137 K HN 0.387 nan 8.250 nan 0.000 0.448 138 L N 0.953 122.103 121.223 -0.121 0.000 2.056 138 L HA -0.117 4.168 4.340 -0.092 0.000 0.207 138 L C 1.935 178.722 176.870 -0.139 0.000 1.078 138 L CA 1.455 56.177 54.840 -0.196 0.000 0.749 138 L CB -0.279 41.608 42.059 -0.287 0.000 0.901 138 L HN -0.132 nan 8.230 nan 0.000 0.433 139 V N 0.244 120.162 119.914 0.007 0.000 2.490 139 V HA -0.278 3.787 4.120 -0.092 0.000 0.250 139 V C 2.783 178.892 176.094 0.025 0.000 1.061 139 V CA 1.468 63.826 62.300 0.098 0.000 1.064 139 V CB -1.378 30.565 31.823 0.200 0.000 0.670 139 V HN 0.603 nan 8.190 nan 0.000 0.461 140 A N -0.223 122.588 122.820 -0.014 0.000 1.972 140 A HA -0.127 4.138 4.320 -0.092 0.000 0.219 140 A C 2.351 179.873 177.584 -0.104 0.000 1.169 140 A CA 1.828 53.843 52.037 -0.036 0.000 0.635 140 A CB -0.494 18.487 19.000 -0.031 0.000 0.810 140 A HN 0.373 nan 8.150 nan 0.000 0.446 141 V N -0.488 119.327 119.914 -0.166 0.000 2.427 141 V HA -0.197 3.868 4.120 -0.092 0.000 0.248 141 V C 2.510 178.434 176.094 -0.284 0.000 1.051 141 V CA 1.903 64.064 62.300 -0.232 0.000 1.048 141 V CB -0.694 30.945 31.823 -0.308 0.000 0.666 141 V HN 0.375 nan 8.190 nan 0.000 0.456 142 V N -0.441 119.268 119.914 -0.341 0.000 2.453 142 V HA -0.260 3.804 4.120 -0.092 0.000 0.247 142 V C 2.431 178.307 176.094 -0.364 0.000 1.048 142 V CA 1.722 63.762 62.300 -0.433 0.000 1.049 142 V CB -0.726 30.750 31.823 -0.579 0.000 0.672 142 V HN 0.555 nan 8.190 nan 0.000 0.457 143 Q N 0.102 119.756 119.800 -0.243 0.000 2.170 143 Q HA -0.160 4.125 4.340 -0.092 0.000 0.203 143 Q C 2.333 178.263 176.000 -0.115 0.000 0.976 143 Q CA 1.654 57.370 55.803 -0.146 0.000 0.858 143 Q CB -0.388 28.340 28.738 -0.017 0.000 0.907 143 Q HN 0.674 nan 8.270 nan 0.000 0.433 144 A N 0.553 123.302 122.820 -0.119 0.000 2.121 144 A HA 0.024 4.289 4.320 -0.092 0.000 0.218 144 A C 2.022 179.550 177.584 -0.094 0.000 1.154 144 A CA 1.304 53.286 52.037 -0.090 0.000 0.679 144 A CB -0.255 18.689 19.000 -0.092 0.000 0.795 144 A HN 0.357 nan 8.150 nan 0.000 0.458 145 A N -1.069 121.674 122.820 -0.129 0.000 2.267 145 A HA 0.525 4.789 4.320 -0.092 0.000 0.213 145 A C 0.925 178.459 177.584 -0.083 0.000 1.192 145 A CA -0.122 51.852 52.037 -0.105 0.000 0.851 145 A CB -0.103 18.823 19.000 -0.124 0.000 0.881 145 A HN 0.406 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.164 121.223 -0.099 0.000 2.949 146 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 146 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 146 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502