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 1cmy_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVYP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.145 176.094 0.085 0.000 1.182 1 V CA 0.000 62.323 62.300 0.038 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 H N 5.587 124.638 119.070 -0.032 0.000 2.010 2 H HA 0.573 5.129 4.556 0.000 0.000 0.175 2 H C 0.263 175.566 175.328 -0.042 0.000 0.966 2 H CA 0.331 56.361 56.048 -0.031 0.000 1.080 2 H CB 0.679 30.425 29.762 -0.027 0.000 1.072 2 H HN 0.740 nan 8.280 nan 0.000 0.373 3 L N 3.737 124.923 121.223 -0.062 0.000 3.181 3 L HA -0.166 4.174 4.340 0.000 0.000 0.569 3 L C 0.066 176.760 176.870 -0.293 0.000 1.002 3 L CA 0.497 55.225 54.840 -0.186 0.000 1.276 3 L CB -1.340 40.649 42.059 -0.116 0.000 1.285 3 L HN 0.650 nan 8.230 nan 0.000 0.642 4 T N 0.648 114.971 114.554 -0.385 0.000 2.813 4 T HA 0.295 4.645 4.350 0.000 0.000 0.297 4 T C -0.891 173.700 174.700 -0.180 0.000 1.036 4 T CA -0.963 60.941 62.100 -0.327 0.000 1.044 4 T CB 1.239 69.927 68.868 -0.300 0.000 0.993 4 T HN 0.464 nan 8.240 nan 0.000 0.535 5 P HA -0.247 nan 4.420 nan 0.000 0.216 5 P C 1.431 178.678 177.300 -0.088 0.000 1.157 5 P CA 1.911 64.959 63.100 -0.087 0.000 0.880 5 P CB -0.039 31.624 31.700 -0.063 0.000 0.791 6 E N 0.701 120.845 120.200 -0.092 0.000 2.051 6 E HA -0.215 4.135 4.350 0.000 0.000 0.192 6 E C 1.982 178.520 176.600 -0.103 0.000 0.991 6 E CA 1.049 57.399 56.400 -0.084 0.000 0.799 6 E CB -0.973 28.680 29.700 -0.078 0.000 0.748 6 E HN 0.297 nan 8.360 nan 0.000 0.449 7 E N 0.904 121.026 120.200 -0.130 0.000 2.058 7 E HA -0.175 4.175 4.350 0.000 0.000 0.194 7 E C 2.184 178.684 176.600 -0.167 0.000 0.997 7 E CA 0.963 57.270 56.400 -0.154 0.000 0.801 7 E CB -0.025 29.570 29.700 -0.175 0.000 0.746 7 E HN 0.040 nan 8.360 nan 0.000 0.450 8 K N 0.824 121.136 120.400 -0.148 0.000 2.063 8 K HA -0.140 4.180 4.320 0.000 0.000 0.208 8 K C 2.351 178.886 176.600 -0.110 0.000 1.048 8 K CA 1.685 57.892 56.287 -0.135 0.000 0.928 8 K CB -0.494 31.944 32.500 -0.104 0.000 0.713 8 K HN 0.174 nan 8.250 nan 0.000 0.442 9 S N 0.153 115.801 115.700 -0.087 0.000 2.382 9 S HA -0.116 4.354 4.470 0.000 0.000 0.228 9 S C 2.193 176.758 174.600 -0.059 0.000 1.027 9 S CA 1.282 59.447 58.200 -0.059 0.000 0.991 9 S CB -0.284 62.888 63.200 -0.047 0.000 0.823 9 S HN 0.291 nan 8.310 nan 0.000 0.469 10 A N 1.503 124.271 122.820 -0.087 0.000 1.873 10 A HA 0.108 4.428 4.320 0.000 0.000 0.215 10 A C 2.461 179.998 177.584 -0.079 0.000 1.186 10 A CA 1.525 53.512 52.037 -0.083 0.000 0.616 10 A CB -1.195 17.735 19.000 -0.117 0.000 0.823 10 A HN 0.430 nan 8.150 nan 0.000 0.442 11 V N -0.358 119.431 119.914 -0.209 0.000 2.237 11 V HA -0.245 3.875 4.120 0.000 0.000 0.245 11 V C 2.813 178.890 176.094 -0.028 0.000 1.046 11 V CA 2.626 64.707 62.300 -0.364 0.000 1.007 11 V CB -1.120 30.389 31.823 -0.524 0.000 0.638 11 V HN 0.616 nan 8.190 nan 0.000 0.445 12 T N 0.231 114.766 114.554 -0.032 0.000 2.684 12 T HA -0.203 4.147 4.350 0.000 0.000 0.267 12 T C 1.983 176.746 174.700 0.105 0.000 1.036 12 T CA 1.722 63.854 62.100 0.053 0.000 1.148 12 T CB -0.497 68.376 68.868 0.009 0.000 0.863 12 T HN 0.576 nan 8.240 nan 0.000 0.436 13 A N 0.780 123.633 122.820 0.055 0.000 1.978 13 A HA 0.009 4.329 4.320 0.000 0.000 0.220 13 A C 2.295 179.907 177.584 0.046 0.000 1.170 13 A CA 1.073 53.137 52.037 0.044 0.000 0.636 13 A CB -0.640 18.368 19.000 0.013 0.000 0.810 13 A HN 0.442 nan 8.150 nan 0.000 0.448 14 L N -2.104 119.171 121.223 0.088 0.000 2.071 14 L HA -0.090 4.250 4.340 0.000 0.000 0.201 14 L C 2.496 179.424 176.870 0.097 0.000 1.076 14 L CA 1.161 55.996 54.840 -0.009 0.000 0.755 14 L CB -0.598 41.563 42.059 0.171 0.000 0.915 14 L HN 0.747 nan 8.230 nan 0.000 0.445 15 W N 0.991 122.346 121.300 0.092 0.000 2.341 15 W HA -0.196 4.464 4.660 0.000 0.000 0.283 15 W C 1.930 178.504 176.519 0.092 0.000 1.215 15 W CA 1.284 58.703 57.345 0.123 0.000 1.211 15 W CB -0.147 29.411 29.460 0.162 0.000 1.131 15 W HN 0.268 nan 8.180 nan 0.000 0.552 16 G N 0.659 109.587 108.800 0.213 0.000 2.440 16 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 16 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 16 G C 1.547 176.485 174.900 0.063 0.000 1.154 16 G CA 1.046 46.216 45.100 0.116 0.000 0.767 16 G HN 0.239 nan 8.290 nan 0.000 0.552 17 K N -0.024 120.423 120.400 0.079 0.000 2.228 17 K HA 0.115 4.435 4.320 0.000 0.000 0.202 17 K C 0.752 177.459 176.600 0.178 0.000 1.051 17 K CA -0.165 56.210 56.287 0.146 0.000 0.960 17 K CB 0.040 32.684 32.500 0.241 0.000 0.743 17 K HN 0.163 nan 8.250 nan 0.000 0.458 18 V N 4.012 124.006 119.914 0.134 0.000 2.583 18 V HA -0.124 3.996 4.120 0.000 0.000 0.302 18 V C 0.509 176.522 176.094 -0.135 0.000 1.033 18 V CA 0.045 62.340 62.300 -0.008 0.000 1.194 18 V CB -0.388 31.119 31.823 -0.527 0.000 0.879 18 V HN 0.301 nan 8.190 nan 0.000 0.482 19 N N 5.104 123.752 118.700 -0.087 0.000 2.448 19 N HA 0.025 4.765 4.740 0.000 0.000 0.250 19 N C 0.840 176.270 175.510 -0.134 0.000 1.136 19 N CA 0.360 53.357 53.050 -0.088 0.000 0.953 19 N CB 1.329 39.784 38.487 -0.053 0.000 1.251 19 N HN 0.568 nan 8.380 nan 0.000 0.502 20 V N 3.086 122.908 119.914 -0.153 0.000 2.469 20 V HA -0.177 3.943 4.120 0.000 0.000 0.251 20 V C 1.418 177.467 176.094 -0.074 0.000 1.064 20 V CA 1.876 64.091 62.300 -0.142 0.000 1.066 20 V CB -0.258 31.501 31.823 -0.107 0.000 0.667 20 V HN 0.501 nan 8.190 nan 0.000 0.461 21 D N 0.150 120.518 120.400 -0.054 0.000 2.084 21 D HA -0.107 4.533 4.640 0.000 0.000 0.194 21 D C 2.150 178.432 176.300 -0.030 0.000 0.990 21 D CA 1.887 55.868 54.000 -0.032 0.000 0.826 21 D CB -0.042 40.742 40.800 -0.028 0.000 0.971 21 D HN 0.676 nan 8.370 nan 0.000 0.453 22 E N -0.165 120.014 120.200 -0.035 0.000 2.476 22 E HA 0.048 4.398 4.350 0.000 0.000 0.199 22 E C 2.007 178.591 176.600 -0.025 0.000 1.021 22 E CA -0.044 56.344 56.400 -0.019 0.000 0.907 22 E CB 0.965 30.663 29.700 -0.004 0.000 0.974 22 E HN 0.085 nan 8.360 nan 0.000 0.489 23 V N 1.022 120.886 119.914 -0.083 0.000 2.446 23 V HA -0.063 4.057 4.120 0.000 0.000 0.244 23 V C 2.287 178.296 176.094 -0.141 0.000 1.039 23 V CA 2.000 64.193 62.300 -0.178 0.000 1.045 23 V CB -0.369 31.273 31.823 -0.301 0.000 0.681 23 V HN 0.327 nan 8.190 nan 0.000 0.459 24 G N -0.115 108.630 108.800 -0.091 0.000 2.442 24 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 24 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 24 G C 1.569 176.455 174.900 -0.024 0.000 1.141 24 G CA 0.979 46.056 45.100 -0.038 0.000 0.763 24 G HN 0.589 nan 8.290 nan 0.000 0.554 25 G N -0.084 108.703 108.800 -0.021 0.000 2.403 25 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 25 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 25 G C 1.589 176.476 174.900 -0.021 0.000 1.154 25 G CA 0.873 45.969 45.100 -0.006 0.000 0.784 25 G HN 0.349 nan 8.290 nan 0.000 0.538 26 E N 0.772 120.949 120.200 -0.038 0.000 2.110 26 E HA -0.074 4.276 4.350 0.000 0.000 0.193 26 E C 2.803 179.362 176.600 -0.068 0.000 0.988 26 E CA 1.104 57.478 56.400 -0.044 0.000 0.804 26 E CB -0.147 29.520 29.700 -0.053 0.000 0.745 26 E HN 0.342 nan 8.360 nan 0.000 0.458 27 A N 1.011 123.782 122.820 -0.082 0.000 1.935 27 A HA -0.039 4.281 4.320 0.000 0.000 0.214 27 A C 2.188 179.753 177.584 -0.032 0.000 1.178 27 A CA 0.452 52.445 52.037 -0.073 0.000 0.640 27 A CB -0.408 18.537 19.000 -0.093 0.000 0.825 27 A HN 0.271 nan 8.150 nan 0.000 0.447 28 L N -0.132 121.079 121.223 -0.019 0.000 2.093 28 L HA -0.072 4.268 4.340 0.000 0.000 0.208 28 L C 2.365 179.206 176.870 -0.049 0.000 1.085 28 L CA 2.016 56.848 54.840 -0.014 0.000 0.755 28 L CB -1.325 40.740 42.059 0.010 0.000 0.904 28 L HN 0.419 nan 8.230 nan 0.000 0.435 29 G N -0.240 108.535 108.800 -0.042 0.000 2.446 29 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 29 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 29 G C 1.696 176.557 174.900 -0.065 0.000 1.168 29 G CA 0.560 45.632 45.100 -0.047 0.000 0.771 29 G HN 0.319 nan 8.290 nan 0.000 0.551 30 R N -0.634 119.824 120.500 -0.071 0.000 2.152 30 R HA 0.055 4.395 4.340 0.000 0.000 0.232 30 R C 2.439 178.673 176.300 -0.110 0.000 1.117 30 R CA 0.781 56.822 56.100 -0.099 0.000 0.981 30 R CB -0.304 29.936 30.300 -0.101 0.000 0.870 30 R HN 0.394 nan 8.270 nan 0.000 0.451 31 L N 0.575 121.769 121.223 -0.047 0.000 2.072 31 L HA -0.093 4.247 4.340 0.000 0.000 0.205 31 L C 1.721 178.555 176.870 -0.061 0.000 1.079 31 L CA 1.609 56.460 54.840 0.017 0.000 0.752 31 L CB -0.111 41.993 42.059 0.075 0.000 0.906 31 L HN 0.109 nan 8.230 nan 0.000 0.436 32 L N -1.817 119.362 121.223 -0.073 0.000 2.093 32 L HA -0.132 4.208 4.340 0.000 0.000 0.208 32 L C 2.373 179.168 176.870 -0.126 0.000 1.085 32 L CA 0.638 55.432 54.840 -0.076 0.000 0.755 32 L CB -0.658 41.372 42.059 -0.049 0.000 0.904 32 L HN 0.102 nan 8.230 nan 0.000 0.435 33 V N -0.803 119.026 119.914 -0.142 0.000 2.407 33 V HA -0.162 3.958 4.120 0.000 0.000 0.245 33 V C 2.306 178.243 176.094 -0.261 0.000 1.041 33 V CA 1.181 63.385 62.300 -0.160 0.000 1.040 33 V CB 0.266 32.012 31.823 -0.129 0.000 0.671 33 V HN 0.166 nan 8.190 nan 0.000 0.455 34 V N -1.535 118.140 119.914 -0.399 0.000 2.407 34 V HA -0.077 4.043 4.120 0.000 0.000 0.245 34 V C 0.702 176.182 176.094 -1.023 0.000 1.041 34 V CA 1.164 63.031 62.300 -0.721 0.000 1.040 34 V CB -0.466 30.820 31.823 -0.896 0.000 0.671 34 V HN 0.584 nan 8.190 nan 0.000 0.455 35 Y N -0.218 119.809 120.300 -0.455 0.000 2.919 35 Y HA 0.415 4.965 4.550 0.000 0.000 0.341 35 Y C -2.000 173.377 175.900 -0.872 0.000 1.045 35 Y CA -3.080 54.376 58.100 -1.073 0.000 1.218 35 Y CB 0.337 38.026 38.460 -1.285 0.000 1.137 35 Y HN 0.189 nan 8.280 nan 0.000 0.577 36 P HA -0.153 nan 4.420 nan 0.000 0.222 36 P C 1.240 178.519 177.300 -0.035 0.000 1.147 36 P CA 1.357 64.361 63.100 -0.160 0.000 0.790 36 P CB -0.020 31.652 31.700 -0.047 0.000 0.780 37 W N 0.422 121.803 121.300 0.134 0.000 2.363 37 W HA -0.166 4.494 4.660 0.000 0.000 0.296 37 W C 1.779 178.405 176.519 0.178 0.000 1.212 37 W CA 1.838 59.250 57.345 0.113 0.000 1.260 37 W CB -2.696 26.817 29.460 0.088 0.000 1.131 37 W HN -0.043 nan 8.180 nan 0.000 0.530 38 T N -1.119 113.442 114.554 0.012 0.000 2.946 38 T HA -0.261 4.089 4.350 0.000 0.000 0.271 38 T C 1.572 176.508 174.700 0.393 0.000 1.104 38 T CA 1.837 64.095 62.100 0.262 0.000 1.114 38 T CB -0.615 68.255 68.868 0.003 0.000 0.867 38 T HN 0.529 nan 8.240 nan 0.000 0.513 39 Q N 0.051 119.987 119.800 0.227 0.000 2.436 39 Q HA 0.123 4.463 4.340 0.000 0.000 0.209 39 Q C 2.416 178.509 176.000 0.155 0.000 0.965 39 Q CA 0.336 56.273 55.803 0.224 0.000 0.910 39 Q CB -0.150 28.657 28.738 0.116 0.000 0.980 39 Q HN 0.545 nan 8.270 nan 0.000 0.491 40 R N -0.053 120.500 120.500 0.089 0.000 2.241 40 R HA -0.113 4.227 4.340 0.000 0.000 0.224 40 R C 0.716 176.823 176.300 -0.321 0.000 1.101 40 R CA 0.942 56.963 56.100 -0.131 0.000 0.995 40 R CB 0.089 30.263 30.300 -0.210 0.000 0.870 40 R HN 0.226 nan 8.270 nan 0.000 0.463 41 F N -1.290 118.565 119.950 -0.159 0.000 2.776 41 F HA 0.148 4.675 4.527 0.000 0.000 0.300 41 F C 0.252 175.526 175.800 -0.876 0.000 1.116 41 F CA 0.235 57.931 58.000 -0.508 0.000 1.375 41 F CB 0.539 39.139 39.000 -0.666 0.000 1.109 41 F HN -0.100 nan 8.300 nan 0.000 0.585 42 F N -0.548 119.339 119.950 -0.105 0.000 2.818 42 F HA 0.256 4.783 4.527 0.000 0.000 0.369 42 F C 1.228 176.957 175.800 -0.118 0.000 1.327 42 F CA -0.690 57.083 58.000 -0.378 0.000 1.211 42 F CB -0.393 38.142 39.000 -0.775 0.000 1.036 42 F HN -0.087 nan 8.300 nan 0.000 0.510 43 E N 0.129 120.356 120.200 0.046 0.000 2.204 43 E HA -0.136 4.214 4.350 0.000 0.000 0.194 43 E C 1.867 178.543 176.600 0.126 0.000 0.989 43 E CA 1.479 57.922 56.400 0.072 0.000 0.824 43 E CB 0.060 29.766 29.700 0.010 0.000 0.756 43 E HN 0.395 nan 8.360 nan 0.000 0.477 44 S N -0.288 115.508 115.700 0.160 0.000 2.593 44 S HA 0.043 4.513 4.470 0.000 0.000 0.217 44 S C 1.244 176.065 174.600 0.368 0.000 0.966 44 S CA -0.165 58.161 58.200 0.210 0.000 0.914 44 S CB -0.081 63.230 63.200 0.186 0.000 0.776 44 S HN 0.058 nan 8.310 nan 0.000 0.523 45 F N 2.688 122.702 119.950 0.106 0.000 2.664 45 F HA 0.418 4.945 4.527 0.000 0.000 0.296 45 F C 1.828 177.663 175.800 0.059 0.000 1.125 45 F CA -0.172 57.885 58.000 0.095 0.000 1.444 45 F CB -0.294 38.781 39.000 0.125 0.000 1.114 45 F HN 0.504 nan 8.300 nan 0.000 0.576 46 G N -0.107 108.826 108.800 0.221 0.000 2.384 46 G HA2 -0.200 3.760 3.960 0.000 0.000 0.200 46 G HA3 -0.200 3.760 3.960 0.000 0.000 0.200 46 G C -1.054 173.911 174.900 0.109 0.000 1.205 46 G CA -0.469 44.702 45.100 0.119 0.000 1.116 46 G HN 0.086 nan 8.290 nan 0.000 0.547 47 D N 1.077 121.521 120.400 0.073 0.000 2.346 47 D HA 0.466 5.106 4.640 0.000 0.000 0.260 47 D C 1.083 177.421 176.300 0.063 0.000 1.252 47 D CA 0.279 54.312 54.000 0.056 0.000 0.895 47 D CB -0.017 40.804 40.800 0.035 0.000 1.097 47 D HN 0.510 nan 8.370 nan 0.000 0.489 48 L N 3.058 124.319 121.223 0.064 0.000 3.431 48 L HA 0.173 4.513 4.340 0.000 0.000 0.316 48 L C 1.449 178.341 176.870 0.036 0.000 1.305 48 L CA -0.245 54.629 54.840 0.057 0.000 0.995 48 L CB 0.397 42.507 42.059 0.085 0.000 1.411 48 L HN 0.245 nan 8.230 nan 0.000 0.610 49 S N -0.206 115.511 115.700 0.028 0.000 2.527 49 S HA 0.031 4.501 4.470 0.000 0.000 0.222 49 S C 0.866 175.471 174.600 0.008 0.000 0.985 49 S CA 0.783 58.994 58.200 0.019 0.000 0.921 49 S CB 0.099 63.311 63.200 0.019 0.000 0.772 49 S HN 0.594 nan 8.310 nan 0.000 0.529 50 T N -0.991 113.566 114.554 0.005 0.000 2.909 50 T HA 0.448 4.798 4.350 0.000 0.000 0.299 50 T C -2.488 172.206 174.700 -0.010 0.000 1.073 50 T CA -1.834 60.263 62.100 -0.005 0.000 0.999 50 T CB 1.963 70.828 68.868 -0.006 0.000 1.098 50 T HN -0.231 nan 8.240 nan 0.000 0.477 51 P HA -0.109 nan 4.420 nan 0.000 0.216 51 P C 0.893 178.180 177.300 -0.023 0.000 1.150 51 P CA 1.205 64.287 63.100 -0.031 0.000 0.843 51 P CB 0.159 31.835 31.700 -0.041 0.000 0.787 52 D N -0.170 120.219 120.400 -0.018 0.000 2.117 52 D HA -0.065 4.575 4.640 0.000 0.000 0.198 52 D C 2.070 178.365 176.300 -0.008 0.000 0.982 52 D CA 1.422 55.413 54.000 -0.014 0.000 0.828 52 D CB -0.437 40.355 40.800 -0.013 0.000 0.967 52 D HN 0.088 nan 8.370 nan 0.000 0.464 53 A N 0.604 123.422 122.820 -0.003 0.000 2.070 53 A HA -0.081 4.239 4.320 0.000 0.000 0.220 53 A C 2.420 180.011 177.584 0.012 0.000 1.159 53 A CA 0.859 52.899 52.037 0.006 0.000 0.656 53 A CB -0.275 18.732 19.000 0.011 0.000 0.800 53 A HN 0.130 nan 8.150 nan 0.000 0.453 54 V N -0.601 119.316 119.914 0.005 0.000 2.379 54 V HA -0.134 3.986 4.120 0.000 0.000 0.243 54 V C 2.406 178.500 176.094 0.002 0.000 1.035 54 V CA 1.495 63.800 62.300 0.009 0.000 1.035 54 V CB -0.520 31.299 31.823 -0.008 0.000 0.673 54 V HN 0.486 nan 8.190 nan 0.000 0.457 55 M N 0.483 120.077 119.600 -0.010 0.000 2.557 55 M HA 0.096 4.576 4.480 0.000 0.000 0.259 55 M C 1.629 177.923 176.300 -0.010 0.000 1.086 55 M CA 1.264 56.556 55.300 -0.013 0.000 1.096 55 M CB -0.667 31.921 32.600 -0.020 0.000 1.424 55 M HN 0.454 nan 8.290 nan 0.000 0.488 56 G N 0.323 109.119 108.800 -0.008 0.000 3.774 56 G HA2 0.013 3.973 3.960 0.000 0.000 0.287 56 G HA3 0.013 3.973 3.960 0.000 0.000 0.287 56 G C 0.019 174.911 174.900 -0.012 0.000 1.030 56 G CA -0.296 44.797 45.100 -0.011 0.000 0.824 56 G HN 0.288 nan 8.290 nan 0.000 0.518 57 N N 1.224 119.919 118.700 -0.008 0.000 2.444 57 N HA 0.259 4.999 4.740 0.000 0.000 0.271 57 N C -1.667 173.816 175.510 -0.045 0.000 1.069 57 N CA -1.970 51.070 53.050 -0.016 0.000 0.965 57 N CB 2.595 41.091 38.487 0.015 0.000 1.092 57 N HN -0.168 nan 8.380 nan 0.000 0.476 58 P HA -0.033 nan 4.420 nan 0.000 0.221 58 P C 0.495 177.713 177.300 -0.137 0.000 1.150 58 P CA 1.367 64.418 63.100 -0.080 0.000 0.800 58 P CB 0.404 32.063 31.700 -0.068 0.000 0.787 59 K N -0.751 119.496 120.400 -0.256 0.000 2.186 59 K HA 0.025 4.345 4.320 0.000 0.000 0.202 59 K C 1.898 178.226 176.600 -0.453 0.000 1.052 59 K CA 0.766 56.730 56.287 -0.537 0.000 0.965 59 K CB -0.592 31.295 32.500 -1.021 0.000 0.746 59 K HN 0.000 nan 8.250 nan 0.000 0.457 60 V N 2.720 122.529 119.914 -0.175 0.000 2.358 60 V HA -0.264 3.856 4.120 0.000 0.000 0.246 60 V C 2.158 178.301 176.094 0.083 0.000 1.047 60 V CA 2.066 64.439 62.300 0.121 0.000 1.035 60 V CB -0.428 31.463 31.823 0.114 0.000 0.658 60 V HN 0.389 nan 8.190 nan 0.000 0.452 61 K N 1.667 122.074 120.400 0.012 0.000 2.296 61 K HA 0.146 4.466 4.320 0.000 0.000 0.200 61 K C 1.866 178.477 176.600 0.018 0.000 1.048 61 K CA 1.450 57.743 56.287 0.010 0.000 0.966 61 K CB -0.456 32.039 32.500 -0.008 0.000 0.754 61 K HN 0.301 nan 8.250 nan 0.000 0.466 62 A N 0.672 123.496 122.820 0.007 0.000 1.898 62 A HA -0.088 4.232 4.320 0.000 0.000 0.214 62 A C 2.070 179.714 177.584 0.102 0.000 1.183 62 A CA 1.439 53.486 52.037 0.018 0.000 0.622 62 A CB -0.742 18.230 19.000 -0.046 0.000 0.824 62 A HN 0.539 nan 8.150 nan 0.000 0.444 63 H N -0.483 118.622 119.070 0.058 0.000 2.372 63 H HA 0.096 4.652 4.556 0.000 0.000 0.301 63 H C 2.139 177.557 175.328 0.151 0.000 1.065 63 H CA 1.535 57.694 56.048 0.186 0.000 1.364 63 H CB -0.529 29.490 29.762 0.428 0.000 1.406 63 H HN 0.324 nan 8.280 nan 0.000 0.521 64 G N 0.501 109.361 108.800 0.100 0.000 2.499 64 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 64 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 64 G C 1.673 176.578 174.900 0.008 0.000 1.109 64 G CA 0.924 46.039 45.100 0.024 0.000 0.749 64 G HN 0.436 nan 8.290 nan 0.000 0.568 65 K N -0.011 120.399 120.400 0.016 0.000 2.116 65 K HA -0.012 4.308 4.320 0.000 0.000 0.203 65 K C 2.307 178.933 176.600 0.042 0.000 1.052 65 K CA 0.639 56.942 56.287 0.027 0.000 0.952 65 K CB 0.019 32.534 32.500 0.025 0.000 0.729 65 K HN -0.031 nan 8.250 nan 0.000 0.446 66 K N 0.652 121.059 120.400 0.013 0.000 2.148 66 K HA -0.052 4.268 4.320 0.000 0.000 0.204 66 K C 2.010 178.646 176.600 0.060 0.000 1.050 66 K CA 0.673 56.978 56.287 0.030 0.000 0.942 66 K CB -0.514 31.997 32.500 0.019 0.000 0.724 66 K HN 0.010 nan 8.250 nan 0.000 0.446 67 V N 1.601 121.528 119.914 0.022 0.000 2.407 67 V HA -0.181 3.939 4.120 0.000 0.000 0.248 67 V C 2.298 178.612 176.094 0.366 0.000 1.055 67 V CA 1.299 63.693 62.300 0.157 0.000 1.049 67 V CB -0.331 31.563 31.823 0.118 0.000 0.662 67 V HN 0.221 nan 8.190 nan 0.000 0.455 68 L N -0.178 121.221 121.223 0.293 0.000 2.156 68 L HA -0.041 4.299 4.340 0.000 0.000 0.208 68 L C 2.543 179.693 176.870 0.466 0.000 1.095 68 L CA 1.466 56.554 54.840 0.413 0.000 0.770 68 L CB -1.097 41.081 42.059 0.197 0.000 0.914 68 L HN 0.483 nan 8.230 nan 0.000 0.439 69 G N -0.071 108.900 108.800 0.286 0.000 2.480 69 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 69 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 69 G C 1.761 176.789 174.900 0.212 0.000 1.200 69 G CA 0.855 46.088 45.100 0.221 0.000 0.782 69 G HN 0.455 nan 8.290 nan 0.000 0.554 70 A N 0.065 122.990 122.820 0.176 0.000 1.948 70 A HA -0.002 4.318 4.320 0.000 0.000 0.220 70 A C 2.209 179.855 177.584 0.105 0.000 1.177 70 A CA 1.679 53.761 52.037 0.074 0.000 0.636 70 A CB -0.550 18.532 19.000 0.138 0.000 0.815 70 A HN 0.329 nan 8.150 nan 0.000 0.449 71 F N 0.499 120.586 119.950 0.229 0.000 2.163 71 F HA -0.096 4.431 4.527 0.000 0.000 0.297 71 F C 2.808 178.635 175.800 0.044 0.000 1.094 71 F CA 1.641 59.742 58.000 0.170 0.000 1.290 71 F CB -0.314 38.803 39.000 0.196 0.000 1.017 71 F HN 0.161 nan 8.300 nan 0.000 0.483 72 S N -0.337 115.623 115.700 0.433 0.000 2.368 72 S HA -0.235 4.235 4.470 0.000 0.000 0.225 72 S C 1.554 176.243 174.600 0.148 0.000 1.030 72 S CA 1.630 60.048 58.200 0.363 0.000 0.999 72 S CB -0.559 62.953 63.200 0.521 0.000 0.844 72 S HN 0.366 nan 8.310 nan 0.000 0.459 73 D N 1.043 121.519 120.400 0.127 0.000 2.103 73 D HA -0.071 4.569 4.640 0.000 0.000 0.190 73 D C 2.182 178.521 176.300 0.065 0.000 0.997 73 D CA 1.522 55.558 54.000 0.060 0.000 0.833 73 D CB -0.507 40.232 40.800 -0.101 0.000 0.961 73 D HN 0.401 nan 8.370 nan 0.000 0.447 74 G N 0.043 108.823 108.800 -0.032 0.000 2.404 74 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 74 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 74 G C 1.455 176.387 174.900 0.052 0.000 1.174 74 G CA 0.340 45.465 45.100 0.042 0.000 0.780 74 G HN 0.211 nan 8.290 nan 0.000 0.537 75 L N 1.209 122.419 121.223 -0.021 0.000 2.137 75 L HA 0.048 4.388 4.340 0.000 0.000 0.213 75 L C 2.204 179.016 176.870 -0.096 0.000 1.085 75 L CA 1.580 56.338 54.840 -0.137 0.000 0.760 75 L CB -0.330 41.484 42.059 -0.408 0.000 0.893 75 L HN 0.230 nan 8.230 nan 0.000 0.434 76 A N -2.502 120.287 122.820 -0.052 0.000 3.154 76 A HA 0.387 4.707 4.320 0.000 0.000 0.310 76 A C -0.081 177.407 177.584 -0.161 0.000 1.093 76 A CA -0.270 51.706 52.037 -0.101 0.000 1.006 76 A CB -0.505 18.432 19.000 -0.105 0.000 1.084 76 A HN 0.522 nan 8.150 nan 0.000 0.549 77 H N -0.323 118.712 119.070 -0.058 0.000 4.109 77 H HA 0.034 4.590 4.556 0.000 0.000 0.229 77 H C 0.412 175.715 175.328 -0.041 0.000 1.151 77 H CA -0.045 55.967 56.048 -0.060 0.000 1.210 77 H CB -0.454 29.252 29.762 -0.094 0.000 3.352 77 H HN 0.428 nan 8.280 nan 0.000 0.593 78 L N -0.195 121.064 121.223 0.061 0.000 2.362 78 L HA -0.112 4.228 4.340 0.000 0.000 0.219 78 L C 2.313 179.202 176.870 0.031 0.000 1.134 78 L CA 1.103 55.964 54.840 0.036 0.000 0.807 78 L CB -0.012 42.048 42.059 0.002 0.000 0.927 78 L HN 0.140 nan 8.230 nan 0.000 0.447 79 D N 0.573 120.994 120.400 0.034 0.000 2.097 79 D HA -0.185 4.455 4.640 0.000 0.000 0.195 79 D C 0.960 177.269 176.300 0.014 0.000 0.989 79 D CA 1.206 55.220 54.000 0.022 0.000 0.827 79 D CB 0.085 40.898 40.800 0.023 0.000 0.966 79 D HN 0.149 nan 8.370 nan 0.000 0.456 80 N N -0.119 118.595 118.700 0.023 0.000 2.765 80 N HA 0.073 4.813 4.740 0.000 0.000 0.277 80 N C 0.168 175.663 175.510 -0.025 0.000 1.750 80 N CA -0.198 52.843 53.050 -0.015 0.000 0.827 80 N CB 0.091 38.560 38.487 -0.030 0.000 1.200 80 N HN -0.049 nan 8.380 nan 0.000 0.494 81 L N 1.092 122.323 121.223 0.013 0.000 2.376 81 L HA 0.086 4.426 4.340 0.000 0.000 0.219 81 L C 1.437 178.385 176.870 0.129 0.000 1.133 81 L CA 1.426 56.326 54.840 0.101 0.000 0.816 81 L CB 0.157 42.278 42.059 0.104 0.000 0.933 81 L HN 0.233 nan 8.230 nan 0.000 0.449 82 K N -1.234 119.151 120.400 -0.025 0.000 2.186 82 K HA 0.153 4.473 4.320 0.000 0.000 0.202 82 K C 2.028 178.575 176.600 -0.088 0.000 1.052 82 K CA 0.870 57.095 56.287 -0.104 0.000 0.965 82 K CB -0.971 31.345 32.500 -0.306 0.000 0.746 82 K HN 0.226 nan 8.250 nan 0.000 0.457 83 G N 0.348 109.086 108.800 -0.103 0.000 2.453 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 83 G C 1.623 176.420 174.900 -0.172 0.000 1.201 83 G CA 1.459 46.486 45.100 -0.122 0.000 0.784 83 G HN 0.258 nan 8.290 nan 0.000 0.545 84 T N 0.705 115.098 114.554 -0.269 0.000 2.721 84 T HA -0.127 4.223 4.350 0.000 0.000 0.268 84 T C 1.694 176.084 174.700 -0.515 0.000 1.038 84 T CA 1.263 63.066 62.100 -0.494 0.000 1.145 84 T CB -0.294 68.153 68.868 -0.702 0.000 0.858 84 T HN 0.223 nan 8.240 nan 0.000 0.459 85 F N 0.280 120.122 119.950 -0.180 0.000 2.693 85 F HA 0.493 5.020 4.527 0.000 0.000 0.303 85 F C 1.920 177.650 175.800 -0.116 0.000 1.097 85 F CA -0.424 57.479 58.000 -0.162 0.000 1.330 85 F CB -0.424 38.451 39.000 -0.207 0.000 1.067 85 F HN 0.071 nan 8.300 nan 0.000 0.565 86 A N -0.089 122.749 122.820 0.031 0.000 1.892 86 A HA -0.229 4.091 4.320 0.000 0.000 0.218 86 A C 2.350 179.957 177.584 0.038 0.000 1.188 86 A CA 2.629 54.684 52.037 0.031 0.000 0.631 86 A CB -1.149 17.850 19.000 -0.001 0.000 0.822 86 A HN 0.298 nan 8.150 nan 0.000 0.447 87 T N -0.177 114.386 114.554 0.015 0.000 2.777 87 T HA -0.025 4.325 4.350 0.000 0.000 0.266 87 T C 1.817 176.547 174.700 0.050 0.000 1.040 87 T CA 1.294 63.406 62.100 0.019 0.000 1.141 87 T CB -0.281 68.582 68.868 -0.009 0.000 0.868 87 T HN 0.348 nan 8.240 nan 0.000 0.444 88 L N 0.534 121.808 121.223 0.085 0.000 2.056 88 L HA -0.077 4.263 4.340 0.000 0.000 0.207 88 L C 2.832 179.816 176.870 0.189 0.000 1.078 88 L CA 1.020 55.957 54.840 0.162 0.000 0.749 88 L CB -0.405 41.788 42.059 0.224 0.000 0.901 88 L HN 0.283 nan 8.230 nan 0.000 0.433 89 S N -0.273 115.490 115.700 0.104 0.000 2.359 89 S HA -0.285 4.185 4.470 0.000 0.000 0.224 89 S C 1.864 176.527 174.600 0.105 0.000 1.035 89 S CA 1.874 60.111 58.200 0.062 0.000 1.018 89 S CB -0.125 63.106 63.200 0.051 0.000 0.876 89 S HN 0.414 nan 8.310 nan 0.000 0.448 90 E N 0.097 120.342 120.200 0.075 0.000 2.085 90 E HA -0.179 4.171 4.350 0.000 0.000 0.194 90 E C 2.046 178.659 176.600 0.021 0.000 0.994 90 E CA 1.487 57.913 56.400 0.044 0.000 0.801 90 E CB -0.283 29.435 29.700 0.031 0.000 0.743 90 E HN 0.592 nan 8.360 nan 0.000 0.453 91 L N -0.596 120.641 121.223 0.022 0.000 2.056 91 L HA -0.134 4.206 4.340 0.000 0.000 0.207 91 L C 1.732 178.549 176.870 -0.088 0.000 1.078 91 L CA 1.991 56.801 54.840 -0.048 0.000 0.749 91 L CB -0.385 41.624 42.059 -0.084 0.000 0.901 91 L HN 0.115 nan 8.230 nan 0.000 0.433 92 H N -1.541 117.545 119.070 0.027 0.000 2.448 92 H HA 0.038 4.594 4.556 0.000 0.000 0.292 92 H C 2.120 177.481 175.328 0.054 0.000 1.035 92 H CA 1.411 57.502 56.048 0.072 0.000 1.349 92 H CB -0.255 29.607 29.762 0.166 0.000 1.425 92 H HN 0.420 nan 8.280 nan 0.000 0.539 93 C N 0.481 119.869 119.300 0.147 0.000 3.244 93 C HA -0.062 4.398 4.460 0.000 0.000 0.291 93 C C 0.912 175.752 174.990 -0.251 0.000 1.295 93 C CA 0.986 60.034 59.018 0.050 0.000 1.739 93 C CB -0.732 27.084 27.740 0.127 0.000 2.165 93 C HN 0.670 nan 8.230 nan 0.000 0.497 94 D N -0.136 120.127 120.400 -0.229 0.000 3.179 94 D HA 0.232 4.872 4.640 0.000 0.000 0.267 94 D C 0.691 176.824 176.300 -0.278 0.000 1.348 94 D CA 0.025 53.794 54.000 -0.385 0.000 0.897 94 D CB 0.164 40.927 40.800 -0.061 0.000 1.062 94 D HN 0.236 nan 8.370 nan 0.000 0.494 95 K N -0.399 119.806 120.400 -0.325 0.000 2.726 95 K HA 0.233 4.553 4.320 0.000 0.000 0.189 95 K C 0.957 177.544 176.600 -0.021 0.000 1.691 95 K CA 0.157 56.388 56.287 -0.093 0.000 1.250 95 K CB 0.525 32.994 32.500 -0.052 0.000 1.705 95 K HN 0.178 nan 8.250 nan 0.000 0.606 96 L N 0.191 121.384 121.223 -0.050 0.000 2.685 96 L HA 0.243 4.583 4.340 0.000 0.000 0.235 96 L C -0.281 176.787 176.870 0.329 0.000 1.070 96 L CA -0.009 54.909 54.840 0.129 0.000 0.888 96 L CB 0.228 42.298 42.059 0.018 0.000 1.203 96 L HN 0.276 nan 8.230 nan 0.000 0.499 97 H N 0.054 119.255 119.070 0.217 0.000 2.692 97 H HA -0.114 4.442 4.556 0.000 0.000 0.316 97 H C -0.368 175.151 175.328 0.318 0.000 1.176 97 H CA 0.188 56.370 56.048 0.223 0.000 1.142 97 H CB -1.728 28.162 29.762 0.214 0.000 1.475 97 H HN 0.004 nan 8.280 nan 0.000 0.423 98 V N 2.041 122.091 119.914 0.226 0.000 2.432 98 V HA 0.034 4.154 4.120 0.000 0.000 0.271 98 V C 0.647 176.702 176.094 -0.064 0.000 1.046 98 V CA -0.382 61.939 62.300 0.035 0.000 0.945 98 V CB 0.344 32.025 31.823 -0.236 0.000 0.992 98 V HN 0.191 nan 8.190 nan 0.000 0.471 99 Y N 8.803 129.015 120.300 -0.147 0.000 2.729 99 Y HA 0.083 4.633 4.550 0.000 0.000 0.331 99 Y C -0.712 174.808 175.900 -0.633 0.000 1.208 99 Y CA -1.813 56.132 58.100 -0.258 0.000 1.521 99 Y CB 0.179 38.557 38.460 -0.136 0.000 1.233 99 Y HN 0.536 nan 8.280 nan 0.000 0.539 100 P HA -0.309 nan 4.420 nan 0.000 0.219 100 P C 1.241 178.144 177.300 -0.662 0.000 1.149 100 P CA 1.860 64.277 63.100 -1.139 0.000 0.835 100 P CB 0.437 31.803 31.700 -0.557 0.000 0.778 101 E N 0.588 120.595 120.200 -0.321 0.000 2.204 101 E HA -0.166 4.184 4.350 0.000 0.000 0.194 101 E C 1.547 178.076 176.600 -0.119 0.000 0.989 101 E CA 1.332 57.642 56.400 -0.150 0.000 0.824 101 E CB -0.900 28.756 29.700 -0.072 0.000 0.756 101 E HN 0.309 nan 8.360 nan 0.000 0.477 102 N N -0.768 117.834 118.700 -0.164 0.000 2.459 102 N HA -0.069 4.671 4.740 0.000 0.000 0.181 102 N C 0.786 176.316 175.510 0.033 0.000 1.046 102 N CA 0.733 53.760 53.050 -0.038 0.000 0.904 102 N CB -0.094 38.414 38.487 0.035 0.000 0.964 102 N HN 0.137 nan 8.380 nan 0.000 0.444 103 F N 1.027 120.951 119.950 -0.044 0.000 2.186 103 F HA 0.028 4.555 4.527 0.000 0.000 0.299 103 F C 2.265 178.045 175.800 -0.033 0.000 1.090 103 F CA 0.686 58.638 58.000 -0.080 0.000 1.307 103 F CB -0.559 38.356 39.000 -0.141 0.000 1.019 103 F HN -0.041 nan 8.300 nan 0.000 0.489 104 R N 0.114 120.693 120.500 0.132 0.000 2.062 104 R HA -0.042 4.298 4.340 0.000 0.000 0.229 104 R C 2.279 178.611 176.300 0.054 0.000 1.128 104 R CA 0.930 57.076 56.100 0.078 0.000 0.960 104 R CB -0.482 29.836 30.300 0.030 0.000 0.855 104 R HN 0.243 nan 8.270 nan 0.000 0.432 105 L N 0.355 121.573 121.223 -0.009 0.000 1.989 105 L HA -0.227 4.113 4.340 0.000 0.000 0.211 105 L C 2.356 179.265 176.870 0.065 0.000 1.071 105 L CA 0.847 55.648 54.840 -0.064 0.000 0.749 105 L CB -0.690 41.151 42.059 -0.362 0.000 0.890 105 L HN 0.217 nan 8.230 nan 0.000 0.431 106 L N 0.819 122.100 121.223 0.097 0.000 2.013 106 L HA -0.160 4.180 4.340 0.000 0.000 0.212 106 L C 2.428 179.365 176.870 0.113 0.000 1.073 106 L CA 2.313 57.232 54.840 0.131 0.000 0.753 106 L CB -1.380 40.784 42.059 0.175 0.000 0.890 106 L HN 0.203 nan 8.230 nan 0.000 0.432 107 G N -0.960 107.927 108.800 0.145 0.000 2.491 107 G HA2 -0.381 3.579 3.960 0.000 0.000 0.218 107 G HA3 -0.381 3.579 3.960 0.000 0.000 0.218 107 G C 1.474 176.420 174.900 0.077 0.000 1.180 107 G CA 1.166 46.349 45.100 0.139 0.000 0.774 107 G HN 0.613 nan 8.290 nan 0.000 0.562 108 N N 0.072 118.824 118.700 0.086 0.000 2.069 108 N HA -0.147 4.593 4.740 0.000 0.000 0.191 108 N C 2.417 177.963 175.510 0.059 0.000 1.031 108 N CA 1.552 54.652 53.050 0.083 0.000 0.852 108 N CB -0.185 38.360 38.487 0.097 0.000 1.018 108 N HN 0.309 nan 8.380 nan 0.000 0.423 109 V N 0.263 120.218 119.914 0.069 0.000 2.626 109 V HA -0.070 4.050 4.120 0.000 0.000 0.252 109 V C 1.798 177.863 176.094 -0.048 0.000 1.067 109 V CA 1.153 63.471 62.300 0.030 0.000 1.081 109 V CB -0.578 31.290 31.823 0.075 0.000 0.686 109 V HN 0.321 nan 8.190 nan 0.000 0.468 110 L N -0.283 120.905 121.223 -0.059 0.000 2.093 110 L HA -0.080 4.260 4.340 0.000 0.000 0.208 110 L C 2.593 179.357 176.870 -0.176 0.000 1.085 110 L CA 1.996 56.748 54.840 -0.147 0.000 0.755 110 L CB -0.155 41.773 42.059 -0.219 0.000 0.904 110 L HN 0.334 nan 8.230 nan 0.000 0.435 111 V N -0.373 119.481 119.914 -0.101 0.000 2.343 111 V HA -0.340 3.780 4.120 0.000 0.000 0.247 111 V C 2.643 178.617 176.094 -0.199 0.000 1.051 111 V CA 1.969 64.209 62.300 -0.099 0.000 1.036 111 V CB -0.637 31.235 31.823 0.082 0.000 0.654 111 V HN 0.609 nan 8.190 nan 0.000 0.451 112 C N -0.991 118.244 119.300 -0.109 0.000 2.440 112 C HA -0.067 4.393 4.460 0.000 0.000 0.278 112 C C 2.730 177.629 174.990 -0.152 0.000 1.295 112 C CA 0.303 59.260 59.018 -0.102 0.000 1.738 112 C CB -0.966 26.740 27.740 -0.058 0.000 1.987 112 C HN 0.409 nan 8.230 nan 0.000 0.492 113 V N 1.131 120.931 119.914 -0.190 0.000 2.407 113 V HA -0.199 3.921 4.120 0.000 0.000 0.248 113 V C 2.370 178.244 176.094 -0.367 0.000 1.055 113 V CA 1.798 63.953 62.300 -0.242 0.000 1.049 113 V CB -0.498 31.160 31.823 -0.275 0.000 0.662 113 V HN 0.566 nan 8.190 nan 0.000 0.455 114 L N -0.245 120.727 121.223 -0.419 0.000 2.044 114 L HA -0.092 4.248 4.340 0.000 0.000 0.205 114 L C 2.742 179.343 176.870 -0.449 0.000 1.075 114 L CA 1.538 56.115 54.840 -0.438 0.000 0.747 114 L CB -0.847 40.795 42.059 -0.695 0.000 0.903 114 L HN 0.323 nan 8.230 nan 0.000 0.435 115 A N -1.031 121.366 122.820 -0.705 0.000 1.948 115 A HA -0.309 4.011 4.320 0.000 0.000 0.220 115 A C 2.256 179.818 177.584 -0.036 0.000 1.177 115 A CA 1.926 53.746 52.037 -0.361 0.000 0.636 115 A CB -1.060 17.857 19.000 -0.138 0.000 0.815 115 A HN 0.545 nan 8.150 nan 0.000 0.449 116 H N -1.814 117.169 119.070 -0.145 0.000 2.357 116 H HA -0.126 4.430 4.556 0.000 0.000 0.301 116 H C 1.906 177.223 175.328 -0.019 0.000 1.082 116 H CA 1.740 57.759 56.048 -0.048 0.000 1.342 116 H CB -0.047 29.706 29.762 -0.016 0.000 1.389 116 H HN 0.759 nan 8.280 nan 0.000 0.511 117 H N -1.608 117.218 119.070 -0.407 0.000 2.482 117 H HA -0.043 4.513 4.556 0.000 0.000 0.286 117 H C 1.152 176.006 175.328 -0.790 0.000 1.017 117 H CA 0.529 56.154 56.048 -0.705 0.000 1.322 117 H CB 0.376 29.556 29.762 -0.970 0.000 1.426 117 H HN 0.320 nan 8.280 nan 0.000 0.546 118 F N 0.027 119.979 119.950 0.003 0.000 2.731 118 F HA 0.206 4.733 4.527 0.000 0.000 0.298 118 F C 1.887 177.719 175.800 0.055 0.000 1.106 118 F CA 0.520 58.544 58.000 0.039 0.000 1.329 118 F CB 0.189 39.251 39.000 0.104 0.000 1.100 118 F HN 0.192 nan 8.300 nan 0.000 0.592 119 G N 1.334 110.228 108.800 0.157 0.000 2.583 119 G HA2 -0.413 3.547 3.960 0.000 0.000 0.292 119 G HA3 -0.413 3.547 3.960 0.000 0.000 0.292 119 G C 1.260 176.276 174.900 0.193 0.000 1.203 119 G CA 0.605 45.779 45.100 0.123 0.000 0.987 119 G HN 0.299 nan 8.290 nan 0.000 0.554 120 K N 1.130 121.614 120.400 0.141 0.000 2.281 120 K HA -0.053 4.267 4.320 0.000 0.000 0.203 120 K C 2.192 178.878 176.600 0.144 0.000 1.046 120 K CA 1.516 57.878 56.287 0.125 0.000 0.938 120 K CB -0.118 32.430 32.500 0.082 0.000 0.737 120 K HN 0.618 nan 8.250 nan 0.000 0.458 121 E N -0.168 120.145 120.200 0.189 0.000 2.478 121 E HA -0.090 4.260 4.350 0.000 0.000 0.198 121 E C -0.197 176.536 176.600 0.222 0.000 1.046 121 E CA 0.258 56.768 56.400 0.183 0.000 0.870 121 E CB 0.109 29.932 29.700 0.206 0.000 0.818 121 E HN 0.137 nan 8.360 nan 0.000 0.527 122 F N 2.353 122.371 119.950 0.114 0.000 2.387 122 F HA 0.083 4.610 4.527 0.000 0.000 0.332 122 F C 0.494 176.344 175.800 0.084 0.000 1.174 122 F CA -0.650 57.412 58.000 0.103 0.000 1.257 122 F CB 0.039 39.123 39.000 0.140 0.000 1.569 122 F HN -0.231 nan 8.300 nan 0.000 0.554 123 T N 0.995 115.520 114.554 -0.047 0.000 2.813 123 T HA 0.205 4.555 4.350 0.000 0.000 0.297 123 T C -1.646 172.969 174.700 -0.141 0.000 1.036 123 T CA -1.439 60.631 62.100 -0.051 0.000 1.044 123 T CB 1.107 69.953 68.868 -0.037 0.000 0.993 123 T HN 0.147 nan 8.240 nan 0.000 0.535 124 P HA -0.034 nan 4.420 nan 0.000 0.216 124 P C -1.487 175.754 177.300 -0.098 0.000 1.153 124 P CA 1.314 64.380 63.100 -0.056 0.000 0.858 124 P CB -1.234 30.458 31.700 -0.014 0.000 0.789 125 P HA -0.088 nan 4.420 nan 0.000 0.217 125 P C 1.552 178.765 177.300 -0.147 0.000 1.150 125 P CA 1.061 64.102 63.100 -0.099 0.000 0.832 125 P CB -0.406 31.247 31.700 -0.078 0.000 0.787 126 V N -0.167 119.612 119.914 -0.225 0.000 2.591 126 V HA -0.190 3.930 4.120 0.000 0.000 0.249 126 V C 2.728 178.607 176.094 -0.359 0.000 1.053 126 V CA 1.531 63.664 62.300 -0.278 0.000 1.068 126 V CB -1.197 30.459 31.823 -0.278 0.000 0.689 126 V HN 0.171 nan 8.190 nan 0.000 0.462 127 Q N 0.804 120.286 119.800 -0.530 0.000 2.050 127 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 127 Q C 2.229 178.221 176.000 -0.012 0.000 0.980 127 Q CA 2.200 57.794 55.803 -0.348 0.000 0.840 127 Q CB -0.320 28.333 28.738 -0.141 0.000 0.898 127 Q HN 0.574 nan 8.270 nan 0.000 0.424 128 A N 0.794 123.585 122.820 -0.048 0.000 1.933 128 A HA -0.110 4.210 4.320 0.000 0.000 0.218 128 A C 2.290 179.865 177.584 -0.015 0.000 1.175 128 A CA 1.699 53.731 52.037 -0.009 0.000 0.628 128 A CB -0.960 18.023 19.000 -0.029 0.000 0.814 128 A HN 0.599 nan 8.150 nan 0.000 0.444 129 A N -1.665 121.114 122.820 -0.068 0.000 1.898 129 A HA -0.043 4.277 4.320 0.000 0.000 0.216 129 A C 2.067 179.578 177.584 -0.123 0.000 1.181 129 A CA 1.478 53.434 52.037 -0.135 0.000 0.620 129 A CB -0.708 18.152 19.000 -0.233 0.000 0.819 129 A HN 0.556 nan 8.150 nan 0.000 0.442 130 Y N 0.082 120.376 120.300 -0.010 0.000 2.314 130 Y HA -0.133 4.417 4.550 0.000 0.000 0.293 130 Y C 2.727 178.676 175.900 0.081 0.000 1.129 130 Y CA 1.474 59.617 58.100 0.072 0.000 1.201 130 Y CB -0.031 38.561 38.460 0.221 0.000 0.999 130 Y HN 0.301 nan 8.280 nan 0.000 0.541 131 Q N 0.423 120.347 119.800 0.206 0.000 2.170 131 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 131 Q C 1.985 178.046 176.000 0.102 0.000 0.976 131 Q CA 1.222 57.114 55.803 0.149 0.000 0.858 131 Q CB -0.200 28.606 28.738 0.113 0.000 0.907 131 Q HN 0.503 nan 8.270 nan 0.000 0.433 132 K N -0.101 120.338 120.400 0.066 0.000 2.025 132 K HA -0.081 4.239 4.320 0.000 0.000 0.207 132 K C 2.207 178.830 176.600 0.038 0.000 1.049 132 K CA 1.245 57.555 56.287 0.037 0.000 0.933 132 K CB -0.011 32.492 32.500 0.005 0.000 0.714 132 K HN -0.005 nan 8.250 nan 0.000 0.438 133 V N 0.831 120.769 119.914 0.039 0.000 2.270 133 V HA -0.206 3.914 4.120 0.000 0.000 0.245 133 V C 2.220 178.382 176.094 0.113 0.000 1.043 133 V CA 1.401 63.729 62.300 0.047 0.000 1.014 133 V CB -0.315 31.512 31.823 0.006 0.000 0.645 133 V HN 0.125 nan 8.190 nan 0.000 0.447 134 V N 0.099 120.124 119.914 0.186 0.000 2.392 134 V HA -0.265 3.855 4.120 0.000 0.000 0.249 134 V C 2.579 178.751 176.094 0.129 0.000 1.059 134 V CA 2.260 64.708 62.300 0.246 0.000 1.051 134 V CB -0.494 31.467 31.823 0.230 0.000 0.658 134 V HN 0.559 nan 8.190 nan 0.000 0.455 135 A N -0.638 122.232 122.820 0.083 0.000 2.016 135 A HA 0.080 4.400 4.320 0.000 0.000 0.217 135 A C 2.288 179.867 177.584 -0.007 0.000 1.162 135 A CA 1.410 53.472 52.037 0.042 0.000 0.662 135 A CB -0.848 18.181 19.000 0.048 0.000 0.812 135 A HN 0.557 nan 8.150 nan 0.000 0.450 136 G N -0.376 108.414 108.800 -0.016 0.000 2.402 136 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 136 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 136 G C 1.492 176.292 174.900 -0.168 0.000 1.162 136 G CA 1.185 46.253 45.100 -0.054 0.000 0.777 136 G HN 0.264 nan 8.290 nan 0.000 0.539 137 V N 1.606 121.371 119.914 -0.248 0.000 2.295 137 V HA -0.138 3.982 4.120 0.000 0.000 0.246 137 V C 3.339 179.033 176.094 -0.666 0.000 1.049 137 V CA 2.076 63.988 62.300 -0.647 0.000 1.024 137 V CB -0.823 30.573 31.823 -0.713 0.000 0.648 137 V HN 0.462 nan 8.190 nan 0.000 0.447 138 A N 0.039 122.660 122.820 -0.333 0.000 1.972 138 A HA -0.204 4.116 4.320 0.000 0.000 0.219 138 A C 2.029 179.539 177.584 -0.123 0.000 1.169 138 A CA 1.916 53.839 52.037 -0.190 0.000 0.635 138 A CB -0.531 18.488 19.000 0.032 0.000 0.810 138 A HN 0.602 nan 8.150 nan 0.000 0.446 139 N N -0.095 118.534 118.700 -0.117 0.000 2.376 139 N HA 0.045 4.786 4.740 0.000 0.000 0.177 139 N C 1.800 177.265 175.510 -0.076 0.000 1.024 139 N CA 1.147 54.177 53.050 -0.035 0.000 0.893 139 N CB -0.293 38.198 38.487 0.007 0.000 0.980 139 N HN 0.451 nan 8.380 nan 0.000 0.439 140 A N 1.148 123.834 122.820 -0.224 0.000 1.929 140 A HA 0.032 4.352 4.320 0.000 0.000 0.216 140 A C 2.320 179.767 177.584 -0.228 0.000 1.176 140 A CA 0.591 52.496 52.037 -0.219 0.000 0.628 140 A CB -0.492 18.362 19.000 -0.242 0.000 0.816 140 A HN 0.149 nan 8.150 nan 0.000 0.444 141 L N -0.879 120.060 121.223 -0.473 0.000 2.027 141 L HA -0.144 4.196 4.340 0.000 0.000 0.206 141 L C 2.628 179.338 176.870 -0.267 0.000 1.074 141 L CA 1.278 55.733 54.840 -0.641 0.000 0.745 141 L CB -0.364 40.847 42.059 -1.413 0.000 0.898 141 L HN 0.426 nan 8.230 nan 0.000 0.433 142 A N -2.091 120.749 122.820 0.033 0.000 2.327 142 A HA -0.121 4.199 4.320 0.000 0.000 0.228 142 A C 1.614 179.388 177.584 0.317 0.000 1.275 142 A CA 0.191 52.444 52.037 0.360 0.000 0.875 142 A CB -0.778 18.400 19.000 0.297 0.000 0.925 142 A HN 0.467 nan 8.150 nan 0.000 0.493 143 H N 0.020 119.099 119.070 0.015 0.000 2.423 143 H HA 0.030 4.586 4.556 0.000 0.000 0.297 143 H C 1.627 176.828 175.328 -0.212 0.000 1.075 143 H CA 1.625 57.513 56.048 -0.267 0.000 1.342 143 H CB 0.254 29.890 29.762 -0.210 0.000 1.395 143 H HN 0.148 nan 8.280 nan 0.000 0.530 144 K N 0.594 121.006 120.400 0.019 0.000 2.522 144 K HA -0.063 4.257 4.320 0.000 0.000 0.194 144 K C 0.451 177.129 176.600 0.131 0.000 1.026 144 K CA 0.042 56.341 56.287 0.020 0.000 1.119 144 K CB -0.593 31.949 32.500 0.070 0.000 0.856 144 K HN 0.603 nan 8.250 nan 0.000 0.513 145 Y N -1.210 119.178 120.300 0.147 0.000 2.466 145 Y HA 0.217 4.767 4.550 0.000 0.000 0.272 145 Y C -0.196 175.831 175.900 0.212 0.000 1.169 145 Y CA -0.597 57.612 58.100 0.181 0.000 1.285 145 Y CB -0.148 38.398 38.460 0.142 0.000 1.078 145 Y HN -0.059 nan 8.280 nan 0.000 0.523 146 H N 0.000 118.747 119.070 -0.538 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 55.688 56.048 -0.599 0.000 1.023 146 H CB 0.000 29.450 29.762 -0.519 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496