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 3fmt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTIEVDDEL YSYIASHTKH IGESRSDILR RMLKFXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXK PVKTIKDKVR AMRELLLSDE YAEQKRAVNR FMLLLSTLYS DATA SEQUENCE LDAQAFAEAT ESLHGRTRVY FAADEQTLLK NGNQTKPKHV PGTPYWVITN DATA SEQUENCE TNTGRKCSMI EHIMQSMQFP AELIEKVCGT I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.222 121.622 120.400 0.001 0.000 2.295 2 K HA 0.856 5.177 4.320 0.002 0.000 0.239 2 K C -0.506 176.092 176.600 -0.004 0.000 0.991 2 K CA -0.616 55.670 56.287 -0.002 0.000 0.845 2 K CB 2.248 34.746 32.500 -0.002 0.000 1.197 2 K HN 0.644 nan 8.250 nan 0.000 0.441 3 T N 2.084 116.635 114.554 -0.005 0.000 2.824 3 T HA 0.555 4.906 4.350 0.002 0.000 0.282 3 T C -0.006 174.690 174.700 -0.007 0.000 0.993 3 T CA -0.719 61.378 62.100 -0.005 0.000 0.967 3 T CB 0.653 69.517 68.868 -0.006 0.000 0.960 3 T HN 0.549 nan 8.240 nan 0.000 0.441 4 I N -0.407 120.160 120.570 -0.005 0.000 2.740 4 I HA 0.722 4.894 4.170 0.002 0.000 0.303 4 I C -0.744 175.372 176.117 -0.001 0.000 1.044 4 I CA -1.041 60.256 61.300 -0.005 0.000 1.064 4 I CB 2.410 40.406 38.000 -0.007 0.000 1.249 4 I HN 0.424 nan 8.210 nan 0.000 0.433 5 E N 4.420 124.617 120.200 -0.005 0.000 2.145 5 E HA 0.474 4.826 4.350 0.002 0.000 0.270 5 E C -0.828 175.773 176.600 0.002 0.000 0.906 5 E CA -0.820 55.575 56.400 -0.008 0.000 0.761 5 E CB 2.630 32.318 29.700 -0.019 0.000 1.116 5 E HN 0.604 nan 8.360 nan 0.000 0.408 6 V N -0.097 119.827 119.914 0.016 0.000 2.732 6 V HA 0.403 4.524 4.120 0.002 0.000 0.310 6 V C -0.117 175.994 176.094 0.028 0.000 1.053 6 V CA -1.143 61.179 62.300 0.037 0.000 0.957 6 V CB 1.504 33.381 31.823 0.089 0.000 1.018 6 V HN 0.654 nan 8.190 nan 0.000 0.452 7 D N 1.447 121.865 120.400 0.030 0.000 2.363 7 D HA 0.093 4.734 4.640 0.002 0.000 0.240 7 D C 0.526 176.858 176.300 0.053 0.000 1.236 7 D CA -0.120 53.893 54.000 0.022 0.000 0.927 7 D CB 0.403 41.212 40.800 0.015 0.000 1.150 7 D HN 0.513 nan 8.370 nan 0.000 0.458 8 D N -0.617 119.804 120.400 0.035 0.000 2.123 8 D HA -0.182 4.459 4.640 0.002 0.000 0.196 8 D C 1.560 177.939 176.300 0.132 0.000 0.992 8 D CA 1.183 55.222 54.000 0.065 0.000 0.833 8 D CB -0.170 40.648 40.800 0.031 0.000 0.954 8 D HN 0.732 nan 8.370 nan 0.000 0.455 9 E N 0.056 120.309 120.200 0.087 0.000 2.028 9 E HA -0.155 4.196 4.350 0.002 0.000 0.191 9 E C 2.131 178.798 176.600 0.112 0.000 0.988 9 E CA 0.392 56.842 56.400 0.084 0.000 0.799 9 E CB -0.127 29.593 29.700 0.034 0.000 0.755 9 E HN 0.073 nan 8.360 nan 0.000 0.447 10 L N 0.693 121.970 121.223 0.090 0.000 2.187 10 L HA -0.189 4.152 4.340 0.002 0.000 0.213 10 L C 2.067 179.043 176.870 0.177 0.000 1.100 10 L CA 1.674 56.575 54.840 0.102 0.000 0.765 10 L CB -0.648 41.446 42.059 0.059 0.000 0.904 10 L HN 0.303 nan 8.230 nan 0.000 0.437 11 Y N -0.737 119.597 120.300 0.057 0.000 2.153 11 Y HA -0.207 4.344 4.550 0.002 0.000 0.289 11 Y C 2.592 178.530 175.900 0.064 0.000 1.127 11 Y CA 1.854 59.983 58.100 0.047 0.000 1.131 11 Y CB -0.261 38.214 38.460 0.024 0.000 0.995 11 Y HN 0.189 nan 8.280 nan 0.000 0.505 12 S N -0.166 115.590 115.700 0.094 0.000 2.400 12 S HA -0.250 4.222 4.470 0.002 0.000 0.232 12 S C 1.626 176.232 174.600 0.010 0.000 1.025 12 S CA 1.490 59.693 58.200 0.006 0.000 0.993 12 S CB -0.787 62.475 63.200 0.104 0.000 0.808 12 S HN 0.648 nan 8.310 nan 0.000 0.478 13 Y N 2.232 122.506 120.300 -0.043 0.000 2.089 13 Y HA -0.128 4.424 4.550 0.002 0.000 0.282 13 Y C 1.959 177.836 175.900 -0.039 0.000 1.139 13 Y CA 1.232 59.323 58.100 -0.015 0.000 1.123 13 Y CB -0.581 37.864 38.460 -0.025 0.000 0.980 13 Y HN 0.168 nan 8.280 nan 0.000 0.493 14 I N 0.093 120.609 120.570 -0.090 0.000 2.194 14 I HA -0.385 3.787 4.170 0.002 0.000 0.246 14 I C 2.637 178.621 176.117 -0.223 0.000 1.093 14 I CA 1.365 62.540 61.300 -0.209 0.000 1.355 14 I CB -0.916 37.000 38.000 -0.141 0.000 1.046 14 I HN 0.336 nan 8.210 nan 0.000 0.413 15 A N 0.812 123.453 122.820 -0.299 0.000 1.940 15 A HA -0.240 4.081 4.320 0.002 0.000 0.219 15 A C 2.472 179.956 177.584 -0.167 0.000 1.176 15 A CA 2.252 54.116 52.037 -0.289 0.000 0.631 15 A CB -0.784 17.976 19.000 -0.400 0.000 0.814 15 A HN 0.556 nan 8.150 nan 0.000 0.446 16 S N -1.313 114.309 115.700 -0.131 0.000 2.481 16 S HA -0.123 4.348 4.470 0.002 0.000 0.231 16 S C 1.382 175.898 174.600 -0.140 0.000 0.996 16 S CA 1.154 59.288 58.200 -0.109 0.000 0.942 16 S CB -0.645 62.507 63.200 -0.081 0.000 0.768 16 S HN 0.646 nan 8.310 nan 0.000 0.520 17 H N 1.528 120.433 119.070 -0.276 0.000 2.543 17 H HA 0.324 4.881 4.556 0.002 0.000 0.269 17 H C 0.024 175.243 175.328 -0.181 0.000 1.005 17 H CA 0.267 56.172 56.048 -0.239 0.000 1.146 17 H CB -0.393 29.200 29.762 -0.281 0.000 1.353 17 H HN 0.303 nan 8.280 nan 0.000 0.595 18 T N 0.650 115.146 114.554 -0.098 0.000 2.817 18 T HA 0.009 4.360 4.350 0.002 0.000 0.295 18 T C 1.230 175.850 174.700 -0.134 0.000 0.958 18 T CA 0.206 62.227 62.100 -0.132 0.000 1.157 18 T CB 1.038 69.827 68.868 -0.131 0.000 0.898 18 T HN 0.401 nan 8.240 nan 0.000 0.536 19 K N 1.758 122.055 120.400 -0.171 0.000 2.102 19 K HA 0.075 4.396 4.320 0.002 0.000 0.208 19 K C 0.980 177.545 176.600 -0.059 0.000 1.027 19 K CA 0.439 56.668 56.287 -0.096 0.000 0.958 19 K CB 0.181 32.670 32.500 -0.017 0.000 0.819 19 K HN 0.776 nan 8.250 nan 0.000 0.453 20 H N -0.578 118.448 119.070 -0.073 0.000 2.710 20 H HA 0.254 4.812 4.556 0.002 0.000 0.361 20 H C -0.107 175.075 175.328 -0.244 0.000 1.175 20 H CA -0.969 54.990 56.048 -0.149 0.000 1.206 20 H CB 1.029 30.686 29.762 -0.175 0.000 1.750 20 H HN -0.106 nan 8.280 nan 0.000 0.553 21 I N 1.122 121.582 120.570 -0.182 0.000 2.775 21 I HA -0.052 4.119 4.170 0.002 0.000 0.290 21 I C 1.590 177.606 176.117 -0.168 0.000 1.203 21 I CA 2.156 63.357 61.300 -0.165 0.000 1.433 21 I CB 0.264 38.204 38.000 -0.101 0.000 1.354 21 I HN 1.139 nan 8.210 nan 0.000 0.579 22 G N 5.037 113.780 108.800 -0.094 0.000 2.176 22 G HA2 -0.231 3.730 3.960 0.002 0.000 0.253 22 G HA3 -0.231 3.730 3.960 0.002 0.000 0.253 22 G C 0.196 175.078 174.900 -0.030 0.000 0.979 22 G CA 0.278 45.354 45.100 -0.041 0.000 0.641 22 G HN 0.757 nan 8.290 nan 0.000 0.530 23 E N 0.976 121.119 120.200 -0.095 0.000 2.373 23 E HA 0.587 4.938 4.350 0.002 0.000 0.263 23 E C 0.628 177.191 176.600 -0.062 0.000 1.073 23 E CA -0.068 56.280 56.400 -0.087 0.000 0.894 23 E CB 1.052 30.603 29.700 -0.248 0.000 1.008 23 E HN 0.606 nan 8.360 nan 0.000 0.420 24 S N 1.974 117.661 115.700 -0.022 0.000 2.672 24 S HA 0.266 4.737 4.470 0.002 0.000 0.276 24 S C 1.036 175.620 174.600 -0.026 0.000 1.207 24 S CA -0.997 57.196 58.200 -0.012 0.000 1.002 24 S CB 1.571 64.780 63.200 0.015 0.000 0.998 24 S HN 0.526 nan 8.310 nan 0.000 0.542 25 R N 1.357 121.845 120.500 -0.019 0.000 2.117 25 R HA -0.073 4.268 4.340 0.002 0.000 0.243 25 R C 2.373 178.657 176.300 -0.027 0.000 1.143 25 R CA 1.700 57.783 56.100 -0.028 0.000 0.968 25 R CB -2.003 28.296 30.300 -0.001 0.000 0.863 25 R HN 0.750 nan 8.270 nan 0.000 0.444 26 S N 1.671 117.364 115.700 -0.012 0.000 2.353 26 S HA -0.153 4.318 4.470 0.002 0.000 0.222 26 S C 1.428 176.034 174.600 0.010 0.000 1.035 26 S CA 1.579 59.772 58.200 -0.011 0.000 1.025 26 S CB -0.321 62.886 63.200 0.010 0.000 0.902 26 S HN 0.290 nan 8.310 nan 0.000 0.440 27 D N 1.642 122.057 120.400 0.026 0.000 2.103 27 D HA -0.102 4.539 4.640 0.002 0.000 0.190 27 D C 1.954 178.265 176.300 0.018 0.000 0.997 27 D CA 1.140 55.165 54.000 0.042 0.000 0.833 27 D CB -0.567 40.250 40.800 0.028 0.000 0.961 27 D HN 0.348 nan 8.370 nan 0.000 0.447 28 I N 0.646 121.199 120.570 -0.028 0.000 2.151 28 I HA -0.267 3.904 4.170 0.002 0.000 0.243 28 I C 2.631 178.731 176.117 -0.029 0.000 1.080 28 I CA 0.797 62.073 61.300 -0.041 0.000 1.339 28 I CB -0.310 37.645 38.000 -0.075 0.000 1.039 28 I HN 0.022 nan 8.210 nan 0.000 0.409 29 L N 0.317 121.517 121.223 -0.038 0.000 1.994 29 L HA -0.203 4.138 4.340 0.002 0.000 0.208 29 L C 2.887 179.750 176.870 -0.012 0.000 1.071 29 L CA 1.528 56.338 54.840 -0.049 0.000 0.745 29 L CB -0.516 41.499 42.059 -0.073 0.000 0.892 29 L HN 0.199 nan 8.230 nan 0.000 0.431 30 R N -0.439 120.076 120.500 0.025 0.000 2.127 30 R HA -0.229 4.112 4.340 0.002 0.000 0.238 30 R C 2.327 178.730 176.300 0.172 0.000 1.134 30 R CA 1.534 57.733 56.100 0.165 0.000 0.975 30 R CB -0.417 30.078 30.300 0.325 0.000 0.865 30 R HN 0.333 nan 8.270 nan 0.000 0.447 31 R N 0.981 121.545 120.500 0.107 0.000 2.075 31 R HA -0.054 4.288 4.340 0.002 0.000 0.232 31 R C 1.916 178.264 176.300 0.079 0.000 1.126 31 R CA 1.420 57.575 56.100 0.092 0.000 0.963 31 R CB -0.040 30.303 30.300 0.073 0.000 0.858 31 R HN 0.150 nan 8.270 nan 0.000 0.435 32 M N 0.180 119.807 119.600 0.045 0.000 2.619 32 M HA 0.008 4.489 4.480 0.002 0.000 0.251 32 M C 1.124 177.448 176.300 0.039 0.000 1.106 32 M CA 0.876 56.187 55.300 0.019 0.000 1.086 32 M CB 0.432 32.976 32.600 -0.094 0.000 1.465 32 M HN 0.214 nan 8.290 nan 0.000 0.506 33 L N -1.020 120.244 121.223 0.069 0.000 2.781 33 L HA 0.171 4.512 4.340 0.002 0.000 0.245 33 L C 0.553 177.496 176.870 0.121 0.000 1.118 33 L CA 0.004 54.896 54.840 0.086 0.000 0.918 33 L CB 0.283 42.391 42.059 0.080 0.000 1.246 33 L HN 0.176 nan 8.230 nan 0.000 0.526 34 K N -0.518 119.957 120.400 0.124 0.000 3.391 34 K HA -0.247 4.074 4.320 0.002 0.000 0.307 34 K C 0.224 176.904 176.600 0.134 0.000 1.304 34 K CA 0.641 56.991 56.287 0.105 0.000 0.904 34 K CB -1.745 30.799 32.500 0.074 0.000 1.293 34 K HN 0.263 nan 8.250 nan 0.000 0.470 61 P HA 0.156 nan 4.420 nan 0.000 0.268 61 P C -1.062 176.216 177.300 -0.037 0.000 1.204 61 P CA -0.409 62.673 63.100 -0.030 0.000 0.768 61 P CB 0.855 32.541 31.700 -0.024 0.000 0.842 62 V N 2.341 122.231 119.914 -0.041 0.000 3.040 62 V HA 0.316 4.438 4.120 0.002 0.000 0.312 62 V C -0.138 175.928 176.094 -0.046 0.000 1.115 62 V CA -1.146 61.125 62.300 -0.049 0.000 0.998 62 V CB 2.468 34.255 31.823 -0.060 0.000 1.042 62 V HN 0.557 nan 8.190 nan 0.000 0.433 63 K N 1.939 122.311 120.400 -0.046 0.000 2.276 63 K HA 0.321 4.643 4.320 0.002 0.000 0.259 63 K C 0.247 176.815 176.600 -0.053 0.000 1.001 63 K CA 0.177 56.440 56.287 -0.041 0.000 0.927 63 K CB 0.436 32.918 32.500 -0.030 0.000 0.969 63 K HN 0.907 nan 8.250 nan 0.000 0.490 64 T N -1.454 113.071 114.554 -0.047 0.000 2.813 64 T HA 0.076 4.428 4.350 0.002 0.000 0.297 64 T C 1.599 176.253 174.700 -0.076 0.000 1.036 64 T CA -0.750 61.316 62.100 -0.057 0.000 1.044 64 T CB 0.411 69.254 68.868 -0.042 0.000 0.993 64 T HN 0.342 nan 8.240 nan 0.000 0.535 65 I N 0.965 121.476 120.570 -0.098 0.000 2.264 65 I HA -0.126 4.045 4.170 0.002 0.000 0.248 65 I C 2.504 178.575 176.117 -0.076 0.000 1.111 65 I CA 1.644 62.862 61.300 -0.136 0.000 1.382 65 I CB -1.043 36.873 38.000 -0.140 0.000 1.060 65 I HN 0.799 nan 8.210 nan 0.000 0.418 66 K N 0.430 120.805 120.400 -0.043 0.000 2.057 66 K HA -0.185 4.136 4.320 0.002 0.000 0.207 66 K C 1.723 178.324 176.600 0.002 0.000 1.049 66 K CA 1.456 57.735 56.287 -0.013 0.000 0.931 66 K CB -0.119 32.373 32.500 -0.014 0.000 0.714 66 K HN 0.269 nan 8.250 nan 0.000 0.440 67 D N 0.862 121.257 120.400 -0.008 0.000 2.117 67 D HA -0.126 4.515 4.640 0.002 0.000 0.197 67 D C 1.719 178.034 176.300 0.026 0.000 0.987 67 D CA 1.215 55.217 54.000 0.002 0.000 0.829 67 D CB 0.016 40.810 40.800 -0.009 0.000 0.961 67 D HN 0.172 nan 8.370 nan 0.000 0.460 68 K N 0.361 120.776 120.400 0.025 0.000 2.026 68 K HA -0.077 4.244 4.320 0.002 0.000 0.208 68 K C 2.215 178.955 176.600 0.233 0.000 1.048 68 K CA 0.696 57.047 56.287 0.106 0.000 0.929 68 K CB -0.178 32.315 32.500 -0.013 0.000 0.713 68 K HN -0.014 nan 8.250 nan 0.000 0.439 69 V N 1.478 121.503 119.914 0.186 0.000 2.407 69 V HA -0.251 3.871 4.120 0.002 0.000 0.248 69 V C 2.433 178.583 176.094 0.095 0.000 1.055 69 V CA 1.705 64.126 62.300 0.201 0.000 1.049 69 V CB -0.525 31.377 31.823 0.131 0.000 0.662 69 V HN 0.326 nan 8.190 nan 0.000 0.455 70 R N 0.343 120.878 120.500 0.057 0.000 2.070 70 R HA -0.182 4.159 4.340 0.002 0.000 0.233 70 R C 2.348 178.657 176.300 0.015 0.000 1.137 70 R CA 1.787 57.902 56.100 0.026 0.000 0.945 70 R CB -0.523 29.786 30.300 0.016 0.000 0.845 70 R HN 0.465 nan 8.270 nan 0.000 0.430 71 A N 0.903 123.739 122.820 0.027 0.000 1.940 71 A HA -0.193 4.129 4.320 0.002 0.000 0.219 71 A C 2.173 179.742 177.584 -0.024 0.000 1.176 71 A CA 1.635 53.677 52.037 0.009 0.000 0.631 71 A CB -0.386 18.630 19.000 0.026 0.000 0.814 71 A HN 0.315 nan 8.150 nan 0.000 0.446 72 M N -0.927 118.659 119.600 -0.023 0.000 2.200 72 M HA -0.043 4.438 4.480 0.002 0.000 0.265 72 M C 2.204 178.429 176.300 -0.124 0.000 1.066 72 M CA 1.338 56.570 55.300 -0.112 0.000 1.127 72 M CB -1.121 31.372 32.600 -0.179 0.000 1.379 72 M HN 0.422 nan 8.290 nan 0.000 0.420 73 R N 0.151 120.610 120.500 -0.068 0.000 2.066 73 R HA -0.114 4.228 4.340 0.002 0.000 0.232 73 R C 2.106 178.366 176.300 -0.066 0.000 1.131 73 R CA 1.231 57.293 56.100 -0.064 0.000 0.955 73 R CB -0.266 30.018 30.300 -0.027 0.000 0.851 73 R HN 0.501 nan 8.270 nan 0.000 0.432 74 E N 0.660 120.832 120.200 -0.047 0.000 2.097 74 E HA -0.244 4.107 4.350 0.002 0.000 0.196 74 E C 1.971 178.535 176.600 -0.061 0.000 1.000 74 E CA 1.184 57.561 56.400 -0.038 0.000 0.804 74 E CB -0.178 29.509 29.700 -0.023 0.000 0.740 74 E HN 0.115 nan 8.360 nan 0.000 0.454 75 L N 1.172 122.333 121.223 -0.103 0.000 2.017 75 L HA -0.171 4.170 4.340 0.002 0.000 0.208 75 L C 2.138 178.850 176.870 -0.262 0.000 1.073 75 L CA 1.559 56.304 54.840 -0.159 0.000 0.745 75 L CB -0.493 41.438 42.059 -0.214 0.000 0.894 75 L HN 0.116 nan 8.230 nan 0.000 0.432 76 L N -1.132 119.896 121.223 -0.325 0.000 2.127 76 L HA -0.239 4.103 4.340 0.002 0.000 0.211 76 L C 2.353 179.182 176.870 -0.068 0.000 1.089 76 L CA 1.216 55.855 54.840 -0.335 0.000 0.757 76 L CB -0.432 41.494 42.059 -0.220 0.000 0.899 76 L HN 0.355 nan 8.230 nan 0.000 0.434 77 L N -1.012 120.187 121.223 -0.041 0.000 2.477 77 L HA 0.046 4.388 4.340 0.002 0.000 0.220 77 L C 1.567 178.460 176.870 0.037 0.000 1.106 77 L CA -0.264 54.584 54.840 0.013 0.000 0.851 77 L CB -0.196 41.863 42.059 0.000 0.000 0.994 77 L HN 0.260 nan 8.230 nan 0.000 0.462 78 S N -0.583 115.136 115.700 0.031 0.000 2.566 78 S HA -0.079 4.392 4.470 0.002 0.000 0.280 78 S C 0.794 175.444 174.600 0.084 0.000 1.343 78 S CA -0.411 57.819 58.200 0.049 0.000 1.036 78 S CB 0.918 64.144 63.200 0.044 0.000 0.866 78 S HN 0.110 nan 8.310 nan 0.000 0.526 79 D N 1.032 121.467 120.400 0.059 0.000 2.097 79 D HA -0.097 4.544 4.640 0.002 0.000 0.197 79 D C 1.838 178.176 176.300 0.063 0.000 0.984 79 D CA 1.634 55.666 54.000 0.053 0.000 0.826 79 D CB -0.509 40.310 40.800 0.032 0.000 0.973 79 D HN 0.908 nan 8.370 nan 0.000 0.460 80 E N -0.718 119.522 120.200 0.068 0.000 2.114 80 E HA -0.269 4.082 4.350 0.002 0.000 0.199 80 E C 1.951 178.610 176.600 0.099 0.000 1.008 80 E CA 0.997 57.439 56.400 0.069 0.000 0.810 80 E CB -0.160 29.580 29.700 0.068 0.000 0.739 80 E HN 0.329 nan 8.360 nan 0.000 0.456 81 Y N 0.119 120.418 120.300 -0.002 0.000 2.263 81 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 81 Y C 2.031 177.933 175.900 0.003 0.000 1.130 81 Y CA 1.329 59.429 58.100 -0.000 0.000 1.179 81 Y CB -0.388 38.071 38.460 -0.003 0.000 0.998 81 Y HN 0.148 nan 8.280 nan 0.000 0.532 82 A N -0.003 122.848 122.820 0.051 0.000 1.969 82 A HA -0.165 4.156 4.320 0.002 0.000 0.218 82 A C 2.033 179.580 177.584 -0.062 0.000 1.169 82 A CA 1.706 53.729 52.037 -0.023 0.000 0.635 82 A CB -0.584 18.432 19.000 0.027 0.000 0.810 82 A HN 0.588 nan 8.150 nan 0.000 0.445 83 E N 0.245 120.424 120.200 -0.035 0.000 2.204 83 E HA -0.111 4.241 4.350 0.002 0.000 0.195 83 E C 0.083 176.646 176.600 -0.063 0.000 0.990 83 E CA 0.295 56.674 56.400 -0.035 0.000 0.821 83 E CB -0.066 29.627 29.700 -0.012 0.000 0.750 83 E HN 0.553 nan 8.360 nan 0.000 0.477 84 Q N 1.252 120.988 119.800 -0.107 0.000 2.255 84 Q HA -0.028 4.313 4.340 0.002 0.000 0.280 84 Q C 0.601 176.526 176.000 -0.126 0.000 1.068 84 Q CA 0.677 56.404 55.803 -0.126 0.000 0.911 84 Q CB 0.793 29.410 28.738 -0.201 0.000 1.157 84 Q HN 0.199 nan 8.270 nan 0.000 0.380 85 K N 2.177 122.529 120.400 -0.079 0.000 2.031 85 K HA -0.034 4.288 4.320 0.002 0.000 0.205 85 K C 0.497 177.058 176.600 -0.066 0.000 1.049 85 K CA 1.067 57.317 56.287 -0.063 0.000 0.939 85 K CB 0.267 32.743 32.500 -0.040 0.000 0.717 85 K HN 0.402 nan 8.250 nan 0.000 0.438 86 R N -1.196 119.268 120.500 -0.059 0.000 2.888 86 R HA 0.388 4.730 4.340 0.002 0.000 0.266 86 R C 0.702 176.976 176.300 -0.044 0.000 1.020 86 R CA -0.262 55.809 56.100 -0.048 0.000 0.963 86 R CB 1.241 31.521 30.300 -0.033 0.000 1.197 86 R HN -0.005 nan 8.270 nan 0.000 0.481 87 A N 0.905 123.704 122.820 -0.034 0.000 1.859 87 A HA -0.208 4.113 4.320 0.002 0.000 0.218 87 A C 1.986 179.592 177.584 0.036 0.000 1.209 87 A CA 2.323 54.354 52.037 -0.011 0.000 0.639 87 A CB -0.991 17.991 19.000 -0.030 0.000 0.835 87 A HN 0.467 nan 8.150 nan 0.000 0.450 88 V N 1.016 120.937 119.914 0.012 0.000 2.363 88 V HA -0.347 3.774 4.120 0.002 0.000 0.254 88 V C 2.141 178.314 176.094 0.131 0.000 1.074 88 V CA 2.818 65.159 62.300 0.067 0.000 1.069 88 V CB -0.889 30.944 31.823 0.016 0.000 0.659 88 V HN 0.666 nan 8.190 nan 0.000 0.455 89 N N -0.127 118.605 118.700 0.054 0.000 2.171 89 N HA -0.102 4.640 4.740 0.002 0.000 0.184 89 N C 1.931 177.462 175.510 0.035 0.000 1.021 89 N CA 1.546 54.613 53.050 0.030 0.000 0.854 89 N CB -0.408 38.067 38.487 -0.020 0.000 0.994 89 N HN 0.532 nan 8.380 nan 0.000 0.426 90 R N 0.158 120.659 120.500 0.002 0.000 2.073 90 R HA -0.072 4.269 4.340 0.002 0.000 0.234 90 R C 2.076 178.506 176.300 0.217 0.000 1.134 90 R CA 0.913 57.031 56.100 0.030 0.000 0.952 90 R CB -0.561 29.680 30.300 -0.098 0.000 0.850 90 R HN 0.138 nan 8.270 nan 0.000 0.433 91 F N 1.618 121.603 119.950 0.059 0.000 2.063 91 F HA -0.342 4.185 4.527 0.000 0.000 0.298 91 F C 2.226 178.075 175.800 0.081 0.000 1.109 91 F CA 1.748 59.791 58.000 0.070 0.000 1.212 91 F CB -0.163 38.855 39.000 0.030 0.000 0.973 91 F HN -0.074 nan 8.300 nan 0.000 0.480 92 M N -0.614 119.021 119.600 0.059 0.000 2.086 92 M HA -0.168 4.314 4.480 0.002 0.000 0.261 92 M C 2.305 178.570 176.300 -0.059 0.000 1.067 92 M CA 1.334 56.597 55.300 -0.062 0.000 1.116 92 M CB -1.642 30.967 32.600 0.014 0.000 1.348 92 M HN 0.345 nan 8.290 nan 0.000 0.407 93 L N 0.639 121.876 121.223 0.023 0.000 2.127 93 L HA -0.126 4.215 4.340 0.002 0.000 0.211 93 L C 2.196 179.086 176.870 0.033 0.000 1.089 93 L CA 1.516 56.386 54.840 0.050 0.000 0.757 93 L CB -0.801 41.338 42.059 0.134 0.000 0.899 93 L HN 0.220 nan 8.230 nan 0.000 0.434 94 L N -1.664 119.581 121.223 0.036 0.000 2.046 94 L HA -0.240 4.101 4.340 0.002 0.000 0.208 94 L C 2.428 179.265 176.870 -0.055 0.000 1.077 94 L CA 1.249 56.077 54.840 -0.020 0.000 0.747 94 L CB -0.409 41.646 42.059 -0.006 0.000 0.896 94 L HN 0.293 nan 8.230 nan 0.000 0.432 95 L N -1.375 119.788 121.223 -0.101 0.000 2.027 95 L HA -0.182 4.159 4.340 0.002 0.000 0.206 95 L C 2.722 179.532 176.870 -0.099 0.000 1.074 95 L CA 1.052 55.879 54.840 -0.022 0.000 0.745 95 L CB -0.612 41.427 42.059 -0.034 0.000 0.898 95 L HN 0.140 nan 8.230 nan 0.000 0.433 96 S N -0.528 115.106 115.700 -0.111 0.000 2.372 96 S HA -0.233 4.238 4.470 0.002 0.000 0.227 96 S C 2.010 176.576 174.600 -0.057 0.000 1.044 96 S CA 2.122 60.258 58.200 -0.108 0.000 1.050 96 S CB -0.454 62.701 63.200 -0.075 0.000 0.901 96 S HN 0.470 nan 8.310 nan 0.000 0.447 97 T N 2.690 117.220 114.554 -0.040 0.000 2.737 97 T HA 0.054 4.406 4.350 0.002 0.000 0.265 97 T C 1.803 176.496 174.700 -0.012 0.000 1.038 97 T CA 0.945 63.030 62.100 -0.025 0.000 1.144 97 T CB -0.446 68.399 68.868 -0.039 0.000 0.866 97 T HN 0.232 nan 8.240 nan 0.000 0.434 98 L N -0.246 120.977 121.223 -0.001 0.000 2.012 98 L HA -0.149 4.192 4.340 0.002 0.000 0.210 98 L C 2.399 179.294 176.870 0.041 0.000 1.073 98 L CA 1.777 56.671 54.840 0.090 0.000 0.748 98 L CB -0.615 41.576 42.059 0.220 0.000 0.891 98 L HN 0.296 nan 8.230 nan 0.000 0.431 99 Y N 0.701 120.779 120.300 -0.371 0.000 2.224 99 Y HA -0.308 4.242 4.550 0.001 0.000 0.289 99 Y C 2.933 178.710 175.900 -0.204 0.000 1.146 99 Y CA 1.697 59.454 58.100 -0.571 0.000 1.182 99 Y CB -0.151 37.748 38.460 -0.935 0.000 0.983 99 Y HN 0.258 nan 8.280 nan 0.000 0.524 100 S N -0.316 115.343 115.700 -0.068 0.000 2.447 100 S HA -0.142 4.329 4.470 0.002 0.000 0.233 100 S C 1.784 176.322 174.600 -0.104 0.000 1.006 100 S CA 1.287 59.446 58.200 -0.068 0.000 0.957 100 S CB -0.776 62.429 63.200 0.009 0.000 0.773 100 S HN 0.557 nan 8.310 nan 0.000 0.507 101 L N 0.342 121.526 121.223 -0.065 0.000 2.131 101 L HA 0.255 4.596 4.340 0.002 0.000 0.206 101 L C 0.471 177.303 176.870 -0.063 0.000 1.087 101 L CA 0.822 55.651 54.840 -0.019 0.000 0.767 101 L CB -0.130 41.982 42.059 0.088 0.000 0.917 101 L HN 0.333 nan 8.230 nan 0.000 0.441 102 D N -1.135 119.203 120.400 -0.103 0.000 2.351 102 D HA 0.253 4.894 4.640 0.002 0.000 0.235 102 D C 0.457 176.650 176.300 -0.177 0.000 1.331 102 D CA 0.146 54.076 54.000 -0.116 0.000 0.959 102 D CB 1.336 42.102 40.800 -0.056 0.000 1.432 102 D HN 0.013 nan 8.370 nan 0.000 0.544 103 A N 3.118 125.724 122.820 -0.356 0.000 1.883 103 A HA -0.225 4.097 4.320 0.002 0.000 0.217 103 A C 1.911 179.471 177.584 -0.039 0.000 1.186 103 A CA 1.359 53.102 52.037 -0.490 0.000 0.624 103 A CB -0.202 18.488 19.000 -0.517 0.000 0.822 103 A HN 0.556 nan 8.150 nan 0.000 0.444 104 Q N -0.452 119.336 119.800 -0.021 0.000 2.014 104 Q HA -0.211 4.130 4.340 0.002 0.000 0.207 104 Q C 2.511 178.544 176.000 0.054 0.000 0.993 104 Q CA 1.909 57.734 55.803 0.037 0.000 0.850 104 Q CB -0.973 27.765 28.738 0.001 0.000 0.916 104 Q HN 0.656 nan 8.270 nan 0.000 0.417 105 A N 0.518 123.353 122.820 0.025 0.000 1.883 105 A HA -0.203 4.118 4.320 0.002 0.000 0.217 105 A C 2.030 179.641 177.584 0.046 0.000 1.186 105 A CA 1.518 53.564 52.037 0.016 0.000 0.624 105 A CB -1.046 17.950 19.000 -0.007 0.000 0.822 105 A HN 0.363 nan 8.150 nan 0.000 0.444 106 F N 0.933 120.856 119.950 -0.046 0.000 2.065 106 F HA -0.196 4.333 4.527 0.003 0.000 0.298 106 F C 2.602 178.343 175.800 -0.099 0.000 1.112 106 F CA 1.644 59.614 58.000 -0.050 0.000 1.212 106 F CB -0.493 38.528 39.000 0.036 0.000 0.975 106 F HN 0.280 nan 8.300 nan 0.000 0.476 107 A N 0.149 123.102 122.820 0.220 0.000 1.873 107 A HA -0.290 4.031 4.320 0.002 0.000 0.218 107 A C 2.112 179.672 177.584 -0.041 0.000 1.193 107 A CA 2.235 54.355 52.037 0.138 0.000 0.629 107 A CB -1.129 18.058 19.000 0.311 0.000 0.826 107 A HN 0.605 nan 8.150 nan 0.000 0.447 108 E N -0.512 119.678 120.200 -0.017 0.000 2.077 108 E HA -0.112 4.240 4.350 0.002 0.000 0.193 108 E C 2.254 178.791 176.600 -0.106 0.000 0.989 108 E CA 0.929 57.306 56.400 -0.038 0.000 0.800 108 E CB -0.326 29.361 29.700 -0.021 0.000 0.746 108 E HN 0.626 nan 8.360 nan 0.000 0.452 109 A N 0.601 123.316 122.820 -0.175 0.000 2.070 109 A HA -0.142 4.179 4.320 0.002 0.000 0.220 109 A C 2.148 179.562 177.584 -0.283 0.000 1.159 109 A CA 1.618 53.529 52.037 -0.211 0.000 0.656 109 A CB -0.314 18.531 19.000 -0.258 0.000 0.800 109 A HN 0.148 nan 8.150 nan 0.000 0.453 110 T N -1.774 112.505 114.554 -0.458 0.000 3.034 110 T HA 0.062 4.413 4.350 0.002 0.000 0.248 110 T C 1.703 176.230 174.700 -0.287 0.000 1.040 110 T CA 0.762 62.469 62.100 -0.656 0.000 1.107 110 T CB 0.144 68.283 68.868 -1.216 0.000 0.932 110 T HN 0.626 nan 8.240 nan 0.000 0.474 111 E N 1.691 121.807 120.200 -0.141 0.000 2.204 111 E HA -0.079 4.272 4.350 0.002 0.000 0.194 111 E C 1.663 178.255 176.600 -0.014 0.000 0.989 111 E CA 1.141 57.547 56.400 0.009 0.000 0.824 111 E CB 0.134 29.878 29.700 0.074 0.000 0.756 111 E HN 0.493 nan 8.360 nan 0.000 0.477 112 S N -0.207 115.446 115.700 -0.078 0.000 2.614 112 S HA 0.128 4.599 4.470 0.002 0.000 0.230 112 S C 0.074 174.575 174.600 -0.164 0.000 0.952 112 S CA -0.577 57.524 58.200 -0.165 0.000 0.949 112 S CB 0.297 63.436 63.200 -0.102 0.000 0.786 112 S HN 0.078 nan 8.310 nan 0.000 0.478 113 L N 3.322 124.475 121.223 -0.117 0.000 2.276 113 L HA 0.653 4.994 4.340 0.002 0.000 0.286 113 L C -0.585 176.182 176.870 -0.173 0.000 1.024 113 L CA -0.342 54.350 54.840 -0.246 0.000 0.826 113 L CB 0.232 42.199 42.059 -0.152 0.000 1.211 113 L HN 0.619 nan 8.230 nan 0.000 0.422 114 H N 1.806 120.536 119.070 -0.567 0.000 2.902 114 H HA 0.865 5.423 4.556 0.002 0.000 0.297 114 H C -0.432 174.286 175.328 -1.016 0.000 1.406 114 H CA -0.645 54.862 56.048 -0.903 0.000 1.134 114 H CB 0.689 30.234 29.762 -0.361 0.000 1.833 114 H HN 0.539 nan 8.280 nan 0.000 0.527 115 G N -0.774 107.621 108.800 -0.674 0.000 2.990 115 G HA2 0.269 4.230 3.960 0.002 0.000 0.208 115 G HA3 0.269 4.230 3.960 0.002 0.000 0.208 115 G C 0.283 175.189 174.900 0.010 0.000 1.334 115 G CA -0.802 44.143 45.100 -0.258 0.000 1.024 115 G HN 0.676 nan 8.290 nan 0.000 0.574 116 R N -1.409 119.117 120.500 0.043 0.000 2.066 116 R HA -0.054 4.287 4.340 0.002 0.000 0.232 116 R C 2.380 178.721 176.300 0.068 0.000 1.131 116 R CA 2.445 58.578 56.100 0.055 0.000 0.955 116 R CB -0.216 30.110 30.300 0.043 0.000 0.851 116 R HN 0.603 nan 8.270 nan 0.000 0.432 117 T N -3.312 111.288 114.554 0.076 0.000 2.980 117 T HA 0.260 4.612 4.350 0.002 0.000 0.252 117 T C 0.641 175.391 174.700 0.083 0.000 0.962 117 T CA -0.517 61.621 62.100 0.065 0.000 0.932 117 T CB 0.282 69.181 68.868 0.051 0.000 1.188 117 T HN 0.010 nan 8.240 nan 0.000 0.500 118 R N 1.303 121.884 120.500 0.134 0.000 2.390 118 R HA 0.617 4.958 4.340 0.002 0.000 0.291 118 R C -0.841 175.591 176.300 0.220 0.000 1.070 118 R CA -0.447 55.769 56.100 0.192 0.000 1.014 118 R CB 1.515 31.985 30.300 0.283 0.000 1.007 118 R HN 0.131 nan 8.270 nan 0.000 0.466 119 V N 4.226 124.263 119.914 0.205 0.000 2.546 119 V HA 0.033 4.155 4.120 0.002 0.000 0.284 119 V C 0.281 176.625 176.094 0.417 0.000 1.050 119 V CA -0.060 62.379 62.300 0.231 0.000 0.981 119 V CB 1.037 32.954 31.823 0.156 0.000 0.990 119 V HN 0.723 nan 8.190 nan 0.000 0.474 120 Y N 2.904 123.296 120.300 0.154 0.000 2.343 120 Y HA 0.341 4.893 4.550 0.003 0.000 0.294 120 Y C 0.605 176.447 175.900 -0.098 0.000 1.122 120 Y CA -0.006 58.127 58.100 0.056 0.000 1.173 120 Y CB -0.010 38.551 38.460 0.168 0.000 1.077 120 Y HN 0.442 nan 8.280 nan 0.000 0.542 121 F N -1.069 119.053 119.950 0.287 0.000 2.563 121 F HA 0.707 5.234 4.527 0.001 0.000 0.316 121 F C -0.007 175.958 175.800 0.274 0.000 1.076 121 F CA -1.266 56.883 58.000 0.248 0.000 0.921 121 F CB 1.803 40.877 39.000 0.124 0.000 1.209 121 F HN -0.208 nan 8.300 nan 0.000 0.462 122 A N 0.510 123.654 122.820 0.540 0.000 2.602 122 A HA 0.758 5.080 4.320 0.002 0.000 0.290 122 A C -0.572 177.319 177.584 0.512 0.000 1.114 122 A CA -0.177 52.121 52.037 0.435 0.000 0.683 122 A CB 0.913 20.062 19.000 0.249 0.000 1.281 122 A HN 1.009 nan 8.150 nan 0.000 0.416 123 A N -0.021 122.999 122.820 0.334 0.000 2.307 123 A HA 0.503 4.824 4.320 0.002 0.000 0.218 123 A C 0.158 177.869 177.584 0.212 0.000 1.228 123 A CA 1.310 53.486 52.037 0.230 0.000 0.857 123 A CB -0.638 18.421 19.000 0.097 0.000 0.897 123 A HN 1.112 nan 8.150 nan 0.000 0.495 124 D N -3.293 117.150 120.400 0.071 0.000 2.599 124 D HA 0.123 4.765 4.640 0.002 0.000 0.252 124 D C 0.282 176.164 176.300 -0.695 0.000 1.232 124 D CA -0.375 53.446 54.000 -0.300 0.000 0.819 124 D CB 0.200 40.901 40.800 -0.165 0.000 1.401 124 D HN -0.045 nan 8.370 nan 0.000 0.429 125 E N -0.482 118.960 120.200 -1.263 0.000 2.072 125 E HA -0.216 4.135 4.350 0.002 0.000 0.190 125 E C 1.202 177.543 176.600 -0.430 0.000 0.982 125 E CA 1.145 56.900 56.400 -1.076 0.000 0.803 125 E CB 0.165 29.035 29.700 -1.384 0.000 0.755 125 E HN 0.426 nan 8.360 nan 0.000 0.453 126 Q N 0.181 119.783 119.800 -0.329 0.000 2.077 126 Q HA -0.159 4.183 4.340 0.002 0.000 0.206 126 Q C 2.208 178.148 176.000 -0.101 0.000 0.989 126 Q CA 2.443 58.144 55.803 -0.170 0.000 0.853 126 Q CB -0.836 27.826 28.738 -0.128 0.000 0.907 126 Q HN 0.238 nan 8.270 nan 0.000 0.418 127 T N 0.861 115.366 114.554 -0.082 0.000 2.699 127 T HA -0.156 4.196 4.350 0.002 0.000 0.268 127 T C 1.678 176.381 174.700 0.006 0.000 1.036 127 T CA 1.256 63.346 62.100 -0.017 0.000 1.147 127 T CB -0.284 68.597 68.868 0.021 0.000 0.862 127 T HN 0.175 nan 8.240 nan 0.000 0.446 128 L N 0.010 121.232 121.223 -0.002 0.000 2.072 128 L HA 0.050 4.391 4.340 0.002 0.000 0.205 128 L C 2.455 179.333 176.870 0.014 0.000 1.079 128 L CA 0.958 55.819 54.840 0.035 0.000 0.752 128 L CB -0.516 41.577 42.059 0.056 0.000 0.906 128 L HN 0.245 nan 8.230 nan 0.000 0.436 129 L N -0.115 121.094 121.223 -0.023 0.000 2.201 129 L HA -0.190 4.151 4.340 0.002 0.000 0.212 129 L C 2.646 179.510 176.870 -0.009 0.000 1.105 129 L CA 1.087 55.916 54.840 -0.019 0.000 0.775 129 L CB -0.315 41.718 42.059 -0.043 0.000 0.913 129 L HN 0.252 nan 8.230 nan 0.000 0.440 130 K N -0.053 120.341 120.400 -0.011 0.000 2.007 130 K HA -0.115 4.207 4.320 0.002 0.000 0.206 130 K C 1.952 178.557 176.600 0.009 0.000 1.047 130 K CA 1.127 57.411 56.287 -0.004 0.000 0.937 130 K CB 0.144 32.639 32.500 -0.008 0.000 0.718 130 K HN 0.255 nan 8.250 nan 0.000 0.438 131 N N 0.087 118.799 118.700 0.020 0.000 2.124 131 N HA -0.051 4.691 4.740 0.002 0.000 0.188 131 N C 1.004 176.538 175.510 0.040 0.000 1.045 131 N CA 1.210 54.279 53.050 0.031 0.000 0.846 131 N CB -0.450 38.062 38.487 0.042 0.000 1.020 131 N HN 0.210 nan 8.380 nan 0.000 0.432 132 G N 0.015 108.846 108.800 0.052 0.000 2.588 132 G HA2 0.332 4.293 3.960 0.002 0.000 0.281 132 G HA3 0.332 4.293 3.960 0.002 0.000 0.281 132 G C -0.522 174.395 174.900 0.029 0.000 1.236 132 G CA -0.044 45.086 45.100 0.051 0.000 0.969 132 G HN 0.253 nan 8.290 nan 0.000 0.504 133 N N -1.468 117.246 118.700 0.023 0.000 2.405 133 N HA 0.218 4.959 4.740 0.002 0.000 0.274 133 N C -0.080 175.436 175.510 0.009 0.000 1.170 133 N CA -0.398 52.659 53.050 0.013 0.000 0.848 133 N CB 1.452 39.945 38.487 0.010 0.000 1.629 133 N HN 0.473 nan 8.380 nan 0.000 0.481 134 Q N -0.713 119.091 119.800 0.006 0.000 2.460 134 Q HA -0.179 4.163 4.340 0.002 0.000 0.248 134 Q C 0.367 176.366 176.000 -0.002 0.000 0.847 134 Q CA 1.537 57.341 55.803 0.003 0.000 1.214 134 Q CB -2.662 26.076 28.738 0.000 0.000 1.523 134 Q HN 0.895 nan 8.270 nan 0.000 0.602 135 T N -2.393 112.162 114.554 0.002 0.000 3.085 135 T HA 0.012 4.363 4.350 0.002 0.000 0.263 135 T C 0.626 175.322 174.700 -0.006 0.000 1.127 135 T CA 0.223 62.318 62.100 -0.008 0.000 1.103 135 T CB 0.151 69.022 68.868 0.005 0.000 0.921 135 T HN 0.182 nan 8.240 nan 0.000 0.510 136 K N 1.112 121.521 120.400 0.015 0.000 4.007 136 K HA -0.095 4.226 4.320 0.002 0.000 0.279 136 K C -2.806 173.834 176.600 0.067 0.000 0.919 136 K CA 0.152 56.460 56.287 0.035 0.000 0.800 136 K CB -1.588 30.920 32.500 0.013 0.000 1.572 136 K HN 0.392 nan 8.250 nan 0.000 0.443 137 P HA 0.094 nan 4.420 nan 0.000 0.268 137 P C -0.204 177.288 177.300 0.321 0.000 1.204 137 P CA 0.348 63.578 63.100 0.217 0.000 0.768 137 P CB 0.663 32.506 31.700 0.238 0.000 0.842 138 K N 1.570 122.133 120.400 0.272 0.000 2.371 138 K HA 0.292 4.614 4.320 0.002 0.000 0.251 138 K C -0.330 176.228 176.600 -0.069 0.000 0.934 138 K CA -0.756 55.616 56.287 0.142 0.000 0.798 138 K CB 1.780 34.313 32.500 0.056 0.000 1.204 138 K HN 0.604 nan 8.250 nan 0.000 0.427 139 H N 2.444 121.094 119.070 -0.700 0.000 2.722 139 H HA 0.121 4.677 4.556 0.001 0.000 0.328 139 H C -0.858 174.169 175.328 -0.501 0.000 1.067 139 H CA -0.181 55.176 56.048 -1.152 0.000 1.447 139 H CB 0.818 29.544 29.762 -1.727 0.000 1.469 139 H HN 0.184 nan 8.280 nan 0.000 0.544 140 V N 8.729 128.055 119.914 -0.979 0.000 2.427 140 V HA 0.118 4.240 4.120 0.002 0.000 0.268 140 V C -1.958 173.723 176.094 -0.689 0.000 1.046 140 V CA -1.482 60.463 62.300 -0.591 0.000 0.970 140 V CB 0.581 32.212 31.823 -0.320 0.000 1.001 140 V HN 0.754 nan 8.190 nan 0.000 0.476 141 P HA 0.142 nan 4.420 nan 0.000 0.266 141 P C 0.854 178.079 177.300 -0.125 0.000 1.195 141 P CA 1.056 64.091 63.100 -0.108 0.000 0.768 141 P CB 0.527 32.196 31.700 -0.052 0.000 0.838 142 G N 1.110 109.884 108.800 -0.044 0.000 2.295 142 G HA2 -0.169 3.792 3.960 0.002 0.000 0.287 142 G HA3 -0.169 3.792 3.960 0.002 0.000 0.287 142 G C -0.158 174.655 174.900 -0.145 0.000 1.055 142 G CA 0.211 45.286 45.100 -0.041 0.000 0.922 142 G HN 0.678 nan 8.290 nan 0.000 0.503 143 T N -1.175 113.224 114.554 -0.258 0.000 3.087 143 T HA 0.478 4.829 4.350 0.002 0.000 0.351 143 T C -2.512 171.967 174.700 -0.370 0.000 1.520 143 T CA -0.426 61.309 62.100 -0.608 0.000 1.111 143 T CB 2.663 71.124 68.868 -0.678 0.000 1.353 143 T HN -0.128 nan 8.240 nan 0.000 0.481 144 P HA 0.206 nan 4.420 nan 0.000 0.253 144 P C -0.625 176.515 177.300 -0.267 0.000 1.260 144 P CA 0.284 63.228 63.100 -0.261 0.000 0.800 144 P CB -0.156 31.328 31.700 -0.359 0.000 1.162 145 Y N -1.433 118.801 120.300 -0.110 0.000 2.457 145 Y HA 0.466 5.017 4.550 0.001 0.000 0.333 145 Y C 0.180 176.077 175.900 -0.004 0.000 1.119 145 Y CA -0.827 57.336 58.100 0.105 0.000 1.143 145 Y CB 1.031 39.627 38.460 0.225 0.000 1.230 145 Y HN -0.136 nan 8.280 nan 0.000 0.469 146 W N 1.796 123.265 121.300 0.282 0.000 2.627 146 W HA 0.701 5.365 4.660 0.007 0.000 0.339 146 W C -1.043 175.541 176.519 0.109 0.000 1.058 146 W CA -0.837 56.604 57.345 0.160 0.000 1.223 146 W CB 1.509 31.063 29.460 0.157 0.000 1.389 146 W HN 0.220 nan 8.180 nan 0.000 0.541 147 V N 4.953 124.969 119.914 0.171 0.000 3.007 147 V HA 0.572 4.694 4.120 0.002 0.000 0.311 147 V C -0.273 175.790 176.094 -0.051 0.000 1.120 147 V CA -1.480 60.722 62.300 -0.164 0.000 0.980 147 V CB 1.811 33.373 31.823 -0.435 0.000 1.033 147 V HN 0.460 nan 8.190 nan 0.000 0.429 148 I N 2.410 122.886 120.570 -0.157 0.000 2.638 148 I HA 0.463 4.634 4.170 0.002 0.000 0.286 148 I C 0.441 176.486 176.117 -0.120 0.000 1.088 148 I CA 0.335 61.573 61.300 -0.103 0.000 1.397 148 I CB 1.507 39.417 38.000 -0.150 0.000 1.414 148 I HN 0.567 nan 8.210 nan 0.000 0.566 149 T N 2.299 116.802 114.554 -0.085 0.000 2.987 149 T HA 0.072 4.424 4.350 0.002 0.000 0.248 149 T C 0.917 175.533 174.700 -0.140 0.000 0.997 149 T CA 0.040 62.081 62.100 -0.099 0.000 1.013 149 T CB -0.191 68.665 68.868 -0.020 0.000 1.077 149 T HN 0.762 nan 8.240 nan 0.000 0.483 150 N N 3.327 121.962 118.700 -0.108 0.000 2.543 150 N HA 0.022 4.763 4.740 0.002 0.000 0.289 150 N C -0.855 174.572 175.510 -0.137 0.000 1.223 150 N CA 0.343 53.334 53.050 -0.099 0.000 1.080 150 N CB 0.039 38.490 38.487 -0.060 0.000 1.450 150 N HN 0.392 nan 8.380 nan 0.000 0.501 151 T N -0.555 113.897 114.554 -0.170 0.000 2.885 151 T HA 0.227 4.578 4.350 0.002 0.000 0.322 151 T C -0.525 174.071 174.700 -0.174 0.000 1.387 151 T CA -1.199 60.786 62.100 -0.191 0.000 1.041 151 T CB 0.906 69.597 68.868 -0.294 0.000 1.287 151 T HN 0.436 nan 8.240 nan 0.000 0.491 152 N N 0.383 119.002 118.700 -0.135 0.000 2.399 152 N HA 0.269 5.011 4.740 0.002 0.000 0.250 152 N C 1.160 176.589 175.510 -0.136 0.000 1.272 152 N CA -0.233 52.750 53.050 -0.112 0.000 0.928 152 N CB -0.182 38.262 38.487 -0.072 0.000 1.158 152 N HN 0.592 nan 8.380 nan 0.000 0.463 153 T N -0.667 113.824 114.554 -0.105 0.000 2.759 153 T HA -0.087 4.264 4.350 0.002 0.000 0.269 153 T C 1.803 176.456 174.700 -0.077 0.000 1.042 153 T CA 1.586 63.627 62.100 -0.099 0.000 1.140 153 T CB -0.957 67.877 68.868 -0.057 0.000 0.864 153 T HN 0.742 nan 8.240 nan 0.000 0.455 154 G N 1.499 110.266 108.800 -0.055 0.000 2.480 154 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 154 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 154 G C 1.533 176.414 174.900 -0.031 0.000 1.200 154 G CA 1.047 46.129 45.100 -0.030 0.000 0.782 154 G HN 0.455 nan 8.290 nan 0.000 0.554 155 R N 0.485 120.949 120.500 -0.060 0.000 2.127 155 R HA -0.029 4.312 4.340 0.002 0.000 0.238 155 R C 2.473 178.719 176.300 -0.090 0.000 1.134 155 R CA 1.594 57.658 56.100 -0.060 0.000 0.975 155 R CB -0.210 30.033 30.300 -0.095 0.000 0.865 155 R HN 0.317 nan 8.270 nan 0.000 0.447 156 K N -0.541 119.746 120.400 -0.189 0.000 2.097 156 K HA -0.128 4.193 4.320 0.002 0.000 0.206 156 K C 2.077 178.718 176.600 0.068 0.000 1.049 156 K CA 1.626 57.744 56.287 -0.282 0.000 0.933 156 K CB -0.055 32.117 32.500 -0.547 0.000 0.717 156 K HN 0.264 nan 8.250 nan 0.000 0.442 157 C N 0.165 119.497 119.300 0.054 0.000 2.446 157 C HA -0.048 4.413 4.460 0.002 0.000 0.277 157 C C 2.693 177.755 174.990 0.120 0.000 1.275 157 C CA 0.760 59.841 59.018 0.104 0.000 1.727 157 C CB -0.669 27.108 27.740 0.062 0.000 2.010 157 C HN 0.449 nan 8.230 nan 0.000 0.486 158 S N 1.300 117.058 115.700 0.096 0.000 2.370 158 S HA -0.207 4.264 4.470 0.002 0.000 0.226 158 S C 1.797 176.503 174.600 0.178 0.000 1.033 158 S CA 1.704 59.973 58.200 0.115 0.000 1.011 158 S CB -0.388 62.865 63.200 0.088 0.000 0.852 158 S HN 0.594 nan 8.310 nan 0.000 0.457 159 M N 0.563 120.295 119.600 0.220 0.000 2.117 159 M HA -0.059 4.422 4.480 0.002 0.000 0.262 159 M C 1.900 178.378 176.300 0.296 0.000 1.065 159 M CA 1.231 56.721 55.300 0.317 0.000 1.114 159 M CB -0.621 32.252 32.600 0.456 0.000 1.361 159 M HN 0.236 nan 8.290 nan 0.000 0.408 160 I N 0.452 121.194 120.570 0.288 0.000 2.202 160 I HA -0.232 3.939 4.170 0.002 0.000 0.242 160 I C 2.406 178.591 176.117 0.115 0.000 1.091 160 I CA 1.530 62.941 61.300 0.186 0.000 1.368 160 I CB -1.293 36.816 38.000 0.182 0.000 1.058 160 I HN 0.448 nan 8.210 nan 0.000 0.410 161 E N 0.387 120.659 120.200 0.120 0.000 2.038 161 E HA -0.312 4.039 4.350 0.002 0.000 0.195 161 E C 2.401 179.053 176.600 0.087 0.000 1.000 161 E CA 1.470 57.921 56.400 0.085 0.000 0.803 161 E CB -0.316 29.434 29.700 0.085 0.000 0.750 161 E HN 0.489 nan 8.360 nan 0.000 0.448 162 H N 0.763 119.854 119.070 0.036 0.000 2.353 162 H HA -0.117 4.440 4.556 0.002 0.000 0.300 162 H C 2.216 177.531 175.328 -0.022 0.000 1.090 162 H CA 1.796 57.848 56.048 0.007 0.000 1.327 162 H CB -0.131 29.636 29.762 0.009 0.000 1.383 162 H HN 0.263 nan 8.280 nan 0.000 0.508 163 I N 0.408 121.032 120.570 0.090 0.000 2.142 163 I HA -0.317 3.855 4.170 0.002 0.000 0.240 163 I C 2.844 178.955 176.117 -0.009 0.000 1.078 163 I CA 1.237 62.519 61.300 -0.031 0.000 1.343 163 I CB -0.243 37.710 38.000 -0.079 0.000 1.046 163 I HN 0.252 nan 8.210 nan 0.000 0.405 164 M N -0.292 119.336 119.600 0.046 0.000 2.159 164 M HA -0.233 4.248 4.480 0.002 0.000 0.263 164 M C 2.320 178.729 176.300 0.182 0.000 1.063 164 M CA 1.718 57.118 55.300 0.168 0.000 1.110 164 M CB -0.487 32.106 32.600 -0.011 0.000 1.374 164 M HN 0.266 nan 8.290 nan 0.000 0.411 165 Q N -0.545 119.272 119.800 0.029 0.000 2.084 165 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 165 Q C 2.283 178.235 176.000 -0.080 0.000 0.978 165 Q CA 1.877 57.663 55.803 -0.028 0.000 0.844 165 Q CB -0.225 28.458 28.738 -0.090 0.000 0.898 165 Q HN 0.439 nan 8.270 nan 0.000 0.426 166 S N 0.060 115.664 115.700 -0.161 0.000 2.383 166 S HA -0.057 4.414 4.470 0.002 0.000 0.227 166 S C 1.712 176.260 174.600 -0.088 0.000 1.026 166 S CA 0.878 58.978 58.200 -0.167 0.000 0.981 166 S CB 0.013 63.070 63.200 -0.238 0.000 0.818 166 S HN 0.299 nan 8.310 nan 0.000 0.472 167 M N 0.539 120.129 119.600 -0.016 0.000 2.628 167 M HA 0.150 4.632 4.480 0.002 0.000 0.232 167 M C -0.079 176.114 176.300 -0.180 0.000 1.128 167 M CA 0.423 55.707 55.300 -0.027 0.000 1.040 167 M CB -0.138 32.557 32.600 0.159 0.000 1.608 167 M HN 0.319 nan 8.290 nan 0.000 0.507 168 Q N -0.844 118.892 119.800 -0.106 0.000 2.481 168 Q HA -0.176 4.165 4.340 0.002 0.000 0.283 168 Q C -0.952 174.919 176.000 -0.215 0.000 1.292 168 Q CA 0.300 56.016 55.803 -0.145 0.000 0.819 168 Q CB -2.188 26.448 28.738 -0.170 0.000 1.202 168 Q HN 0.353 nan 8.270 nan 0.000 0.446 169 F N 0.513 120.439 119.950 -0.040 0.000 2.371 169 F HA 0.389 4.918 4.527 0.004 0.000 0.329 169 F C -1.406 174.378 175.800 -0.028 0.000 1.107 169 F CA -2.342 55.640 58.000 -0.030 0.000 1.137 169 F CB 0.431 39.416 39.000 -0.026 0.000 1.214 169 F HN -0.112 nan 8.300 nan 0.000 0.536 170 P HA 0.035 nan 4.420 nan 0.000 0.264 170 P C -0.034 177.316 177.300 0.082 0.000 1.193 170 P CA 0.242 63.397 63.100 0.092 0.000 0.763 170 P CB 0.764 32.511 31.700 0.079 0.000 0.810 171 A N 4.260 127.109 122.820 0.049 0.000 1.948 171 A HA -0.257 4.065 4.320 0.002 0.000 0.220 171 A C 1.870 179.471 177.584 0.029 0.000 1.177 171 A CA 2.105 54.164 52.037 0.035 0.000 0.636 171 A CB -0.936 18.077 19.000 0.022 0.000 0.815 171 A HN 0.674 nan 8.150 nan 0.000 0.449 172 E N -0.236 119.980 120.200 0.026 0.000 2.150 172 E HA -0.128 4.224 4.350 0.002 0.000 0.193 172 E C 1.671 178.279 176.600 0.014 0.000 0.985 172 E CA 1.168 57.579 56.400 0.018 0.000 0.814 172 E CB -0.615 29.095 29.700 0.016 0.000 0.752 172 E HN 0.426 nan 8.360 nan 0.000 0.466 173 L N 1.008 122.244 121.223 0.022 0.000 2.027 173 L HA 0.012 4.353 4.340 0.002 0.000 0.206 173 L C 2.191 179.043 176.870 -0.030 0.000 1.074 173 L CA 1.598 56.438 54.840 0.000 0.000 0.745 173 L CB -0.484 41.591 42.059 0.028 0.000 0.898 173 L HN 0.215 nan 8.230 nan 0.000 0.433 174 I N -0.415 120.147 120.570 -0.013 0.000 2.208 174 I HA -0.326 3.845 4.170 0.002 0.000 0.245 174 I C 2.513 178.625 176.117 -0.009 0.000 1.097 174 I CA 1.756 63.041 61.300 -0.026 0.000 1.363 174 I CB -0.476 37.530 38.000 0.009 0.000 1.051 174 I HN 0.472 nan 8.210 nan 0.000 0.413 175 E N 1.641 121.843 120.200 0.004 0.000 2.031 175 E HA -0.243 4.108 4.350 0.002 0.000 0.193 175 E C 2.177 178.781 176.600 0.008 0.000 0.994 175 E CA 1.383 57.789 56.400 0.010 0.000 0.800 175 E CB 0.098 29.805 29.700 0.012 0.000 0.752 175 E HN 0.396 nan 8.360 nan 0.000 0.447 176 K N -0.043 120.356 120.400 -0.001 0.000 2.097 176 K HA -0.124 4.198 4.320 0.002 0.000 0.206 176 K C 2.138 178.736 176.600 -0.003 0.000 1.049 176 K CA 1.308 57.594 56.287 -0.002 0.000 0.933 176 K CB 0.017 32.511 32.500 -0.010 0.000 0.717 176 K HN 0.065 nan 8.250 nan 0.000 0.442 177 V N 0.975 120.874 119.914 -0.025 0.000 2.307 177 V HA -0.277 3.845 4.120 0.002 0.000 0.245 177 V C 2.370 178.483 176.094 0.032 0.000 1.045 177 V CA 1.529 63.812 62.300 -0.030 0.000 1.024 177 V CB -0.471 31.299 31.823 -0.088 0.000 0.651 177 V HN 0.421 nan 8.190 nan 0.000 0.449 178 C N 1.128 120.448 119.300 0.033 0.000 2.419 178 C HA -0.036 4.425 4.460 0.002 0.000 0.281 178 C C 2.784 177.809 174.990 0.059 0.000 1.336 178 C CA 0.643 59.696 59.018 0.058 0.000 1.770 178 C CB -1.752 26.018 27.740 0.050 0.000 1.929 178 C HN 0.693 nan 8.230 nan 0.000 0.509 179 G N 0.451 109.279 108.800 0.047 0.000 2.559 179 G HA2 -0.118 3.843 3.960 0.002 0.000 0.216 179 G HA3 -0.118 3.843 3.960 0.002 0.000 0.216 179 G C 1.594 176.531 174.900 0.062 0.000 1.126 179 G CA 1.624 46.751 45.100 0.045 0.000 0.778 179 G HN 0.634 nan 8.290 nan 0.000 0.543 180 T N -1.827 112.784 114.554 0.096 0.000 3.022 180 T HA 0.364 4.716 4.350 0.002 0.000 0.250 180 T C 1.319 176.101 174.700 0.136 0.000 1.060 180 T CA -0.468 61.717 62.100 0.142 0.000 1.013 180 T CB 0.100 69.126 68.868 0.263 0.000 0.982 180 T HN 0.134 nan 8.240 nan 0.000 0.508 181 I N 0.000 120.648 120.570 0.130 0.000 2.984 181 I HA 0.000 4.171 4.170 0.002 0.000 0.288 181 I CA 0.000 61.368 61.300 0.113 0.000 1.566 181 I CB 0.000 38.079 38.000 0.131 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494