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 1gh0_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 2 K N 3.175 123.515 120.400 -0.101 0.000 2.294 2 K HA 0.497 4.817 4.320 0.000 0.000 0.288 2 K C -0.711 175.836 176.600 -0.089 0.000 1.072 2 K CA 0.476 56.713 56.287 -0.083 0.000 0.960 2 K CB 0.305 32.760 32.500 -0.075 0.000 1.043 2 K HN 0.640 nan 8.250 nan 0.000 0.455 3 T N 1.356 115.861 114.554 -0.081 0.000 2.903 3 T HA 0.381 4.731 4.350 0.000 0.000 0.299 3 T C -2.222 172.430 174.700 -0.080 0.000 1.093 3 T CA -1.984 60.066 62.100 -0.082 0.000 1.002 3 T CB 1.706 70.520 68.868 -0.091 0.000 1.127 3 T HN 0.193 nan 8.240 nan 0.000 0.488 4 P HA -0.020 nan 4.420 nan 0.000 0.215 4 P C 1.728 178.964 177.300 -0.106 0.000 1.157 4 P CA 0.983 64.026 63.100 -0.095 0.000 0.874 4 P CB -0.016 31.614 31.700 -0.117 0.000 0.790 5 L N -1.101 120.044 121.223 -0.131 0.000 2.056 5 L HA -0.117 4.223 4.340 0.000 0.000 0.207 5 L C 2.598 179.422 176.870 -0.076 0.000 1.078 5 L CA 2.270 57.041 54.840 -0.116 0.000 0.749 5 L CB -1.825 40.157 42.059 -0.130 0.000 0.901 5 L HN 0.157 nan 8.230 nan 0.000 0.433 6 T N -3.350 111.161 114.554 -0.071 0.000 2.904 6 T HA -0.169 4.181 4.350 0.000 0.000 0.267 6 T C 1.666 176.335 174.700 -0.053 0.000 1.059 6 T CA 1.086 63.151 62.100 -0.058 0.000 1.137 6 T CB -0.041 68.792 68.868 -0.058 0.000 0.879 6 T HN 0.169 nan 8.240 nan 0.000 0.467 7 E N 1.678 121.845 120.200 -0.055 0.000 2.047 7 E HA 0.089 4.439 4.350 0.000 0.000 0.191 7 E C 2.400 178.976 176.600 -0.041 0.000 0.987 7 E CA 1.234 57.606 56.400 -0.046 0.000 0.799 7 E CB -0.716 28.956 29.700 -0.046 0.000 0.752 7 E HN 0.633 nan 8.360 nan 0.000 0.449 8 A N -0.092 122.700 122.820 -0.046 0.000 1.933 8 A HA -0.147 4.173 4.320 0.000 0.000 0.218 8 A C 2.424 179.986 177.584 -0.036 0.000 1.175 8 A CA 1.524 53.537 52.037 -0.040 0.000 0.628 8 A CB -0.627 18.345 19.000 -0.048 0.000 0.814 8 A HN 0.215 nan 8.150 nan 0.000 0.444 9 V N -0.515 119.375 119.914 -0.040 0.000 2.379 9 V HA -0.171 3.949 4.120 0.000 0.000 0.245 9 V C 2.778 178.848 176.094 -0.040 0.000 1.044 9 V CA 2.207 64.484 62.300 -0.039 0.000 1.036 9 V CB -0.553 31.247 31.823 -0.039 0.000 0.664 9 V HN 0.555 nan 8.190 nan 0.000 0.453 10 S N -0.551 115.126 115.700 -0.039 0.000 2.368 10 S HA -0.175 4.295 4.470 0.000 0.000 0.225 10 S C 1.966 176.547 174.600 -0.033 0.000 1.030 10 S CA 1.535 59.713 58.200 -0.037 0.000 0.999 10 S CB -0.147 63.031 63.200 -0.036 0.000 0.844 10 S HN 0.378 nan 8.310 nan 0.000 0.459 11 V N 1.622 121.519 119.914 -0.029 0.000 2.427 11 V HA -0.099 4.021 4.120 0.000 0.000 0.248 11 V C 2.346 178.426 176.094 -0.024 0.000 1.051 11 V CA 1.713 63.999 62.300 -0.023 0.000 1.048 11 V CB -0.793 31.019 31.823 -0.019 0.000 0.666 11 V HN 0.481 nan 8.190 nan 0.000 0.456 12 A N -0.475 122.329 122.820 -0.027 0.000 1.898 12 A HA -0.249 4.071 4.320 0.000 0.000 0.216 12 A C 2.023 179.580 177.584 -0.046 0.000 1.181 12 A CA 2.056 54.076 52.037 -0.028 0.000 0.620 12 A CB -0.784 18.201 19.000 -0.026 0.000 0.819 12 A HN 0.640 nan 8.150 nan 0.000 0.442 13 D N -0.815 119.553 120.400 -0.054 0.000 2.144 13 D HA -0.104 4.536 4.640 0.000 0.000 0.200 13 D C 2.146 178.415 176.300 -0.051 0.000 0.978 13 D CA 1.465 55.427 54.000 -0.065 0.000 0.833 13 D CB -0.106 40.658 40.800 -0.060 0.000 0.961 13 D HN 0.305 nan 8.370 nan 0.000 0.470 14 S N -0.795 114.882 115.700 -0.038 0.000 2.399 14 S HA -0.139 4.331 4.470 0.000 0.000 0.231 14 S C 1.584 176.168 174.600 -0.026 0.000 1.022 14 S CA 1.093 59.276 58.200 -0.029 0.000 0.983 14 S CB -0.159 63.026 63.200 -0.023 0.000 0.803 14 S HN 0.357 nan 8.310 nan 0.000 0.480 15 Q N -0.218 119.567 119.800 -0.025 0.000 2.360 15 Q HA 0.290 4.630 4.340 0.000 0.000 0.202 15 Q C 1.084 177.070 176.000 -0.022 0.000 0.915 15 Q CA 0.268 56.061 55.803 -0.017 0.000 0.943 15 Q CB 0.207 28.940 28.738 -0.008 0.000 1.064 15 Q HN 0.582 nan 8.270 nan 0.000 0.511 16 G N 2.670 111.445 108.800 -0.041 0.000 2.341 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 16 G C -0.117 174.744 174.900 -0.065 0.000 1.021 16 G CA 0.776 45.839 45.100 -0.060 0.000 0.905 16 G HN 0.430 nan 8.290 nan 0.000 0.508 17 R N -1.852 118.612 120.500 -0.060 0.000 2.912 17 R HA 0.805 5.145 4.340 0.000 0.000 0.262 17 R C -0.324 175.944 176.300 -0.053 0.000 1.057 17 R CA -1.273 54.819 56.100 -0.013 0.000 0.981 17 R CB 1.075 31.408 30.300 0.055 0.000 1.201 17 R HN -0.019 nan 8.270 nan 0.000 0.484 18 F N 0.766 120.711 119.950 -0.009 0.000 2.444 18 F HA 0.230 4.757 4.527 0.000 0.000 0.331 18 F C 0.899 176.691 175.800 -0.013 0.000 1.167 18 F CA -0.367 57.627 58.000 -0.011 0.000 1.262 18 F CB 0.499 39.494 39.000 -0.009 0.000 1.196 18 F HN 0.180 nan 8.300 nan 0.000 0.583 19 L N 1.701 123.027 121.223 0.172 0.000 2.461 19 L HA 0.227 4.567 4.340 0.000 0.000 0.272 19 L C 0.441 177.362 176.870 0.085 0.000 1.197 19 L CA -0.005 54.885 54.840 0.084 0.000 0.836 19 L CB 0.529 42.617 42.059 0.049 0.000 1.105 19 L HN 0.799 nan 8.230 nan 0.000 0.477 20 S N -0.799 114.928 115.700 0.044 0.000 2.841 20 S HA 0.297 4.767 4.470 0.000 0.000 0.318 20 S C 0.914 175.520 174.600 0.011 0.000 1.127 20 S CA -0.049 58.170 58.200 0.032 0.000 0.883 20 S CB 1.217 64.438 63.200 0.034 0.000 1.271 20 S HN 0.646 nan 8.310 nan 0.000 0.567 21 S N 0.354 116.063 115.700 0.015 0.000 2.400 21 S HA -0.141 4.329 4.470 0.000 0.000 0.232 21 S C 1.694 176.304 174.600 0.018 0.000 1.025 21 S CA 1.973 60.184 58.200 0.019 0.000 0.993 21 S CB -1.734 61.489 63.200 0.038 0.000 0.808 21 S HN 0.756 nan 8.310 nan 0.000 0.478 22 T N 2.287 116.852 114.554 0.018 0.000 2.635 22 T HA -0.108 4.242 4.350 0.000 0.000 0.267 22 T C 1.736 176.436 174.700 0.000 0.000 1.040 22 T CA 2.025 64.135 62.100 0.017 0.000 1.156 22 T CB -0.559 68.318 68.868 0.015 0.000 0.863 22 T HN 0.564 nan 8.240 nan 0.000 0.430 23 E N 0.363 120.555 120.200 -0.012 0.000 2.150 23 E HA -0.020 4.330 4.350 0.000 0.000 0.193 23 E C 1.996 178.552 176.600 -0.073 0.000 0.985 23 E CA 0.465 56.846 56.400 -0.033 0.000 0.814 23 E CB -0.242 29.444 29.700 -0.024 0.000 0.752 23 E HN 0.311 nan 8.360 nan 0.000 0.466 24 I N 0.925 121.435 120.570 -0.100 0.000 2.315 24 I HA -0.217 3.953 4.170 0.000 0.000 0.248 24 I C 2.006 177.928 176.117 -0.325 0.000 1.117 24 I CA 1.315 62.469 61.300 -0.244 0.000 1.404 24 I CB -0.782 37.066 38.000 -0.253 0.000 1.071 24 I HN 0.141 nan 8.210 nan 0.000 0.419 25 Q N -0.385 119.369 119.800 -0.077 0.000 2.167 25 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 25 Q C 2.369 178.418 176.000 0.082 0.000 0.970 25 Q CA 1.194 57.069 55.803 0.119 0.000 0.855 25 Q CB -0.054 28.771 28.738 0.144 0.000 0.911 25 Q HN 0.341 nan 8.270 nan 0.000 0.438 26 V N 0.533 120.445 119.914 -0.003 0.000 2.427 26 V HA -0.241 3.880 4.120 0.000 0.000 0.248 26 V C 2.134 178.193 176.094 -0.058 0.000 1.051 26 V CA 1.726 64.014 62.300 -0.021 0.000 1.048 26 V CB -0.736 31.060 31.823 -0.045 0.000 0.666 26 V HN 0.381 nan 8.190 nan 0.000 0.456 27 A N -0.658 122.101 122.820 -0.102 0.000 1.929 27 A HA -0.112 4.208 4.320 0.000 0.000 0.216 27 A C 2.004 179.620 177.584 0.053 0.000 1.176 27 A CA 1.303 53.256 52.037 -0.139 0.000 0.628 27 A CB -0.573 18.380 19.000 -0.079 0.000 0.816 27 A HN 0.426 nan 8.150 nan 0.000 0.444 28 F N 0.586 120.602 119.950 0.111 0.000 2.134 28 F HA -0.034 4.493 4.527 0.000 0.000 0.299 28 F C 2.621 178.472 175.800 0.085 0.000 1.097 28 F CA 0.727 58.811 58.000 0.140 0.000 1.264 28 F CB -1.192 37.858 39.000 0.084 0.000 1.001 28 F HN 0.263 nan 8.300 nan 0.000 0.479 29 G N -0.710 108.223 108.800 0.221 0.000 2.421 29 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 29 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 29 G C 1.777 176.698 174.900 0.036 0.000 1.171 29 G CA 0.980 46.143 45.100 0.105 0.000 0.775 29 G HN 0.222 nan 8.290 nan 0.000 0.543 30 R N 0.088 120.547 120.500 -0.069 0.000 2.073 30 R HA -0.003 4.337 4.340 0.000 0.000 0.234 30 R C 2.184 178.394 176.300 -0.149 0.000 1.134 30 R CA 1.360 57.347 56.100 -0.187 0.000 0.952 30 R CB -0.958 29.102 30.300 -0.399 0.000 0.850 30 R HN 0.308 nan 8.270 nan 0.000 0.433 31 F N 1.212 121.204 119.950 0.070 0.000 2.234 31 F HA 0.007 4.534 4.527 0.000 0.000 0.299 31 F C 2.507 178.348 175.800 0.068 0.000 1.087 31 F CA 1.421 59.464 58.000 0.071 0.000 1.340 31 F CB -0.613 38.442 39.000 0.092 0.000 1.031 31 F HN 0.106 nan 8.300 nan 0.000 0.500 32 R N 0.777 121.417 120.500 0.234 0.000 2.066 32 R HA -0.202 4.138 4.340 0.000 0.000 0.232 32 R C 2.080 178.439 176.300 0.098 0.000 1.131 32 R CA 1.803 57.989 56.100 0.144 0.000 0.955 32 R CB -0.640 29.724 30.300 0.105 0.000 0.851 32 R HN 0.259 nan 8.270 nan 0.000 0.432 33 Q N 0.403 120.248 119.800 0.075 0.000 2.230 33 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 33 Q C 1.863 177.900 176.000 0.062 0.000 0.963 33 Q CA 1.718 57.552 55.803 0.051 0.000 0.866 33 Q CB -0.245 28.511 28.738 0.029 0.000 0.931 33 Q HN 0.448 nan 8.270 nan 0.000 0.452 34 A N 0.714 123.582 122.820 0.080 0.000 1.986 34 A HA -0.277 4.043 4.320 0.000 0.000 0.220 34 A C 1.875 179.510 177.584 0.086 0.000 1.171 34 A CA 1.792 53.883 52.037 0.090 0.000 0.640 34 A CB -0.463 18.623 19.000 0.143 0.000 0.811 34 A HN 0.415 nan 8.150 nan 0.000 0.451 35 K N -0.410 120.043 120.400 0.087 0.000 1.991 35 K HA -0.150 4.170 4.320 0.000 0.000 0.212 35 K C 2.379 179.010 176.600 0.051 0.000 1.049 35 K CA 1.417 57.744 56.287 0.067 0.000 0.932 35 K CB -0.416 32.120 32.500 0.060 0.000 0.717 35 K HN 0.448 nan 8.250 nan 0.000 0.441 36 A N 1.230 124.078 122.820 0.046 0.000 1.902 36 A HA -0.081 4.239 4.320 0.000 0.000 0.217 36 A C 2.466 180.073 177.584 0.039 0.000 1.181 36 A CA 1.917 53.974 52.037 0.035 0.000 0.623 36 A CB -1.207 17.809 19.000 0.027 0.000 0.818 36 A HN 0.456 nan 8.150 nan 0.000 0.443 37 G N -0.204 108.628 108.800 0.053 0.000 2.418 37 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 37 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 37 G C 1.527 176.462 174.900 0.059 0.000 1.158 37 G CA 1.026 46.166 45.100 0.067 0.000 0.771 37 G HN 0.430 nan 8.290 nan 0.000 0.545 38 L N 0.827 122.084 121.223 0.057 0.000 2.141 38 L HA -0.018 4.322 4.340 0.000 0.000 0.209 38 L C 2.966 179.862 176.870 0.044 0.000 1.094 38 L CA 1.560 56.432 54.840 0.053 0.000 0.763 38 L CB -0.366 41.727 42.059 0.057 0.000 0.908 38 L HN 0.548 nan 8.230 nan 0.000 0.437 39 E N 0.600 120.823 120.200 0.038 0.000 2.112 39 E HA -0.133 4.217 4.350 0.000 0.000 0.190 39 E C 2.189 178.803 176.600 0.023 0.000 0.979 39 E CA 0.965 57.383 56.400 0.030 0.000 0.814 39 E CB -0.202 29.514 29.700 0.027 0.000 0.762 39 E HN 0.307 nan 8.360 nan 0.000 0.460 40 A N 1.718 124.549 122.820 0.019 0.000 1.933 40 A HA 0.024 4.344 4.320 0.000 0.000 0.218 40 A C 2.524 180.113 177.584 0.010 0.000 1.175 40 A CA 1.672 53.709 52.037 -0.000 0.000 0.628 40 A CB -0.842 18.153 19.000 -0.009 0.000 0.814 40 A HN 0.425 nan 8.150 nan 0.000 0.444 41 A N -0.308 122.529 122.820 0.029 0.000 1.933 41 A HA -0.161 4.159 4.320 0.000 0.000 0.218 41 A C 2.108 179.713 177.584 0.035 0.000 1.175 41 A CA 1.905 53.964 52.037 0.036 0.000 0.628 41 A CB -0.381 18.651 19.000 0.052 0.000 0.814 41 A HN 0.537 nan 8.150 nan 0.000 0.444 42 K N -0.483 119.937 120.400 0.034 0.000 2.057 42 K HA 0.023 4.343 4.320 0.000 0.000 0.206 42 K C 2.304 178.922 176.600 0.030 0.000 1.050 42 K CA 1.009 57.316 56.287 0.033 0.000 0.935 42 K CB -0.264 32.255 32.500 0.032 0.000 0.715 42 K HN 0.435 nan 8.250 nan 0.000 0.439 43 A N 0.895 123.731 122.820 0.026 0.000 1.873 43 A HA -0.140 4.180 4.320 0.000 0.000 0.215 43 A C 1.961 179.566 177.584 0.035 0.000 1.186 43 A CA 1.164 53.218 52.037 0.028 0.000 0.616 43 A CB -0.458 18.556 19.000 0.023 0.000 0.823 43 A HN 0.108 nan 8.150 nan 0.000 0.442 44 L N 0.023 121.263 121.223 0.028 0.000 2.046 44 L HA -0.112 4.228 4.340 0.000 0.000 0.208 44 L C 2.646 179.541 176.870 0.042 0.000 1.077 44 L CA 2.405 57.269 54.840 0.040 0.000 0.747 44 L CB -1.418 40.658 42.059 0.028 0.000 0.896 44 L HN 0.395 nan 8.230 nan 0.000 0.432 45 T N -1.363 113.211 114.554 0.034 0.000 2.833 45 T HA -0.146 4.204 4.350 0.000 0.000 0.269 45 T C 2.015 176.737 174.700 0.036 0.000 1.054 45 T CA 1.449 63.569 62.100 0.033 0.000 1.135 45 T CB -0.215 68.673 68.868 0.034 0.000 0.869 45 T HN 0.544 nan 8.240 nan 0.000 0.466 46 S N 1.098 116.820 115.700 0.037 0.000 2.446 46 S HA 0.071 4.541 4.470 0.000 0.000 0.225 46 S C 1.614 176.238 174.600 0.040 0.000 1.016 46 S CA 0.389 58.611 58.200 0.035 0.000 0.943 46 S CB -0.172 63.047 63.200 0.033 0.000 0.786 46 S HN 0.429 nan 8.310 nan 0.000 0.508 47 K N 0.948 121.376 120.400 0.048 0.000 2.410 47 K HA 0.448 4.768 4.320 0.000 0.000 0.200 47 K C 1.888 178.526 176.600 0.063 0.000 1.023 47 K CA 0.333 56.654 56.287 0.056 0.000 1.149 47 K CB 0.150 32.690 32.500 0.067 0.000 0.859 47 K HN 0.422 nan 8.250 nan 0.000 0.514 48 A N 2.428 125.281 122.820 0.055 0.000 1.849 48 A HA -0.259 4.061 4.320 0.000 0.000 0.217 48 A C 1.552 179.166 177.584 0.051 0.000 1.202 48 A CA 2.034 54.104 52.037 0.055 0.000 0.629 48 A CB -0.475 18.550 19.000 0.042 0.000 0.834 48 A HN 0.217 nan 8.150 nan 0.000 0.447 49 D N -0.289 120.134 120.400 0.040 0.000 2.149 49 D HA -0.178 4.462 4.640 0.000 0.000 0.194 49 D C 2.305 178.626 176.300 0.035 0.000 1.001 49 D CA 1.903 55.921 54.000 0.031 0.000 0.849 49 D CB -0.571 40.243 40.800 0.025 0.000 0.939 49 D HN 0.540 nan 8.370 nan 0.000 0.449 50 S N -0.045 115.683 115.700 0.047 0.000 2.368 50 S HA -0.082 4.388 4.470 0.000 0.000 0.224 50 S C 2.199 176.854 174.600 0.092 0.000 1.029 50 S CA 0.460 58.696 58.200 0.060 0.000 0.988 50 S CB -0.334 62.904 63.200 0.063 0.000 0.838 50 S HN 0.214 nan 8.310 nan 0.000 0.462 51 L N 0.585 121.876 121.223 0.113 0.000 2.027 51 L HA -0.013 4.327 4.340 0.000 0.000 0.206 51 L C 2.567 179.506 176.870 0.115 0.000 1.074 51 L CA 1.383 56.331 54.840 0.181 0.000 0.745 51 L CB -0.541 41.617 42.059 0.164 0.000 0.898 51 L HN 0.347 nan 8.230 nan 0.000 0.433 52 I N -0.349 120.255 120.570 0.055 0.000 2.163 52 I HA -0.321 3.849 4.170 0.000 0.000 0.243 52 I C 2.771 178.846 176.117 -0.071 0.000 1.085 52 I CA 1.714 63.015 61.300 0.002 0.000 1.347 52 I CB -0.375 37.630 38.000 0.008 0.000 1.044 52 I HN 0.340 nan 8.210 nan 0.000 0.408 53 S N 0.659 116.328 115.700 -0.052 0.000 2.383 53 S HA -0.078 4.392 4.470 0.000 0.000 0.227 53 S C 2.177 176.675 174.600 -0.170 0.000 1.026 53 S CA 0.948 59.100 58.200 -0.080 0.000 0.981 53 S CB -1.276 61.906 63.200 -0.030 0.000 0.818 53 S HN 0.478 nan 8.310 nan 0.000 0.472 54 G N 1.390 110.078 108.800 -0.187 0.000 2.408 54 G HA2 0.150 4.110 3.960 0.000 0.000 0.217 54 G HA3 0.150 4.110 3.960 0.000 0.000 0.217 54 G C 1.644 175.891 174.900 -1.089 0.000 1.150 54 G CA 0.675 45.529 45.100 -0.410 0.000 0.776 54 G HN 0.751 nan 8.290 nan 0.000 0.542 55 A N 1.186 123.432 122.820 -0.957 0.000 1.898 55 A HA 0.310 4.630 4.320 0.000 0.000 0.216 55 A C 2.793 180.031 177.584 -0.576 0.000 1.181 55 A CA 2.114 53.650 52.037 -0.835 0.000 0.620 55 A CB -0.714 18.140 19.000 -0.242 0.000 0.819 55 A HN 0.701 nan 8.150 nan 0.000 0.442 56 A N -1.362 121.166 122.820 -0.487 0.000 1.902 56 A HA -0.170 4.150 4.320 0.000 0.000 0.217 56 A C 2.135 179.223 177.584 -0.825 0.000 1.181 56 A CA 1.713 53.362 52.037 -0.646 0.000 0.623 56 A CB -0.466 18.280 19.000 -0.422 0.000 0.818 56 A HN 0.428 nan 8.150 nan 0.000 0.443 57 Q N -0.401 119.133 119.800 -0.444 0.000 2.084 57 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 57 Q C 2.416 178.257 176.000 -0.264 0.000 0.978 57 Q CA 1.670 57.342 55.803 -0.218 0.000 0.844 57 Q CB -0.845 27.809 28.738 -0.141 0.000 0.898 57 Q HN 0.643 nan 8.270 nan 0.000 0.426 58 A N -0.023 122.566 122.820 -0.385 0.000 1.908 58 A HA -0.149 4.171 4.320 0.000 0.000 0.218 58 A C 2.394 179.843 177.584 -0.225 0.000 1.181 58 A CA 1.769 53.646 52.037 -0.267 0.000 0.627 58 A CB -0.641 18.179 19.000 -0.300 0.000 0.818 58 A HN 0.228 nan 8.150 nan 0.000 0.445 59 V N -1.355 118.364 119.914 -0.326 0.000 2.307 59 V HA -0.237 3.883 4.120 0.000 0.000 0.245 59 V C 2.381 178.368 176.094 -0.180 0.000 1.045 59 V CA 1.760 63.921 62.300 -0.232 0.000 1.024 59 V CB -1.190 30.399 31.823 -0.391 0.000 0.651 59 V HN 0.631 nan 8.190 nan 0.000 0.449 60 Y N 0.976 121.167 120.300 -0.181 0.000 2.333 60 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 60 Y C 2.485 178.279 175.900 -0.175 0.000 1.144 60 Y CA 0.784 58.764 58.100 -0.201 0.000 1.228 60 Y CB -0.985 37.363 38.460 -0.186 0.000 0.985 60 Y HN 0.324 nan 8.280 nan 0.000 0.542 61 N N -0.250 118.432 118.700 -0.030 0.000 2.250 61 N HA -0.110 4.630 4.740 0.000 0.000 0.181 61 N C 1.880 177.302 175.510 -0.148 0.000 1.017 61 N CA 0.813 53.821 53.050 -0.071 0.000 0.866 61 N CB -0.120 38.325 38.487 -0.071 0.000 0.985 61 N HN 0.168 nan 8.380 nan 0.000 0.429 62 K N -0.020 120.227 120.400 -0.255 0.000 2.062 62 K HA 0.050 4.370 4.320 0.000 0.000 0.205 62 K C -0.240 175.934 176.600 -0.710 0.000 1.051 62 K CA 0.697 56.665 56.287 -0.532 0.000 0.941 62 K CB 0.030 32.078 32.500 -0.754 0.000 0.719 62 K HN 0.108 nan 8.250 nan 0.000 0.440 63 F N 0.811 120.691 119.950 -0.116 0.000 2.449 63 F HA 0.293 4.820 4.527 0.000 0.000 0.329 63 F C -1.856 173.690 175.800 -0.423 0.000 1.245 63 F CA -2.440 55.392 58.000 -0.280 0.000 1.193 63 F CB 1.320 40.032 39.000 -0.480 0.000 1.425 63 F HN -0.063 nan 8.300 nan 0.000 0.544 64 P HA -0.242 nan 4.420 nan 0.000 0.218 64 P C 1.559 178.795 177.300 -0.107 0.000 1.146 64 P CA 1.546 64.602 63.100 -0.074 0.000 0.813 64 P CB -0.259 31.435 31.700 -0.010 0.000 0.778 65 Y N -0.614 119.674 120.300 -0.020 0.000 2.403 65 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 65 Y C 1.912 177.673 175.900 -0.232 0.000 1.143 65 Y CA 1.361 59.396 58.100 -0.109 0.000 1.257 65 Y CB -2.444 35.974 38.460 -0.071 0.000 0.984 65 Y HN -0.035 nan 8.280 nan 0.000 0.550 66 T N -2.789 111.372 114.554 -0.655 0.000 3.051 66 T HA -0.121 4.229 4.350 0.000 0.000 0.269 66 T C 1.421 175.935 174.700 -0.311 0.000 1.127 66 T CA 1.279 63.070 62.100 -0.516 0.000 1.107 66 T CB -0.848 67.604 68.868 -0.693 0.000 0.898 66 T HN 0.643 nan 8.240 nan 0.000 0.517 67 T N -0.762 113.617 114.554 -0.291 0.000 2.990 67 T HA 0.124 4.474 4.350 0.000 0.000 0.250 67 T C 1.758 176.345 174.700 -0.189 0.000 1.041 67 T CA 0.037 61.966 62.100 -0.284 0.000 1.010 67 T CB -0.040 68.621 68.868 -0.345 0.000 1.003 67 T HN 0.626 nan 8.240 nan 0.000 0.499 68 Q N -0.035 119.673 119.800 -0.154 0.000 2.246 68 Q HA 0.419 4.759 4.340 0.000 0.000 0.222 68 Q C 0.500 176.436 176.000 -0.106 0.000 0.851 68 Q CA -0.253 55.487 55.803 -0.106 0.000 0.945 68 Q CB 0.086 28.782 28.738 -0.070 0.000 1.122 68 Q HN 0.406 nan 8.270 nan 0.000 0.508 69 M N 1.973 121.460 119.600 -0.189 0.000 2.314 69 M HA 0.262 4.742 4.480 0.000 0.000 0.342 69 M C -0.407 175.844 176.300 -0.080 0.000 1.171 69 M CA -0.174 54.989 55.300 -0.228 0.000 1.098 69 M CB 1.775 34.033 32.600 -0.571 0.000 1.559 69 M HN 0.061 nan 8.290 nan 0.000 0.459 70 Q N 0.920 120.749 119.800 0.049 0.000 2.235 70 Q HA 0.712 5.052 4.340 0.000 0.000 0.250 70 Q C -0.171 176.022 176.000 0.321 0.000 0.909 70 Q CA -0.557 55.337 55.803 0.151 0.000 0.910 70 Q CB 1.907 30.697 28.738 0.087 0.000 1.223 70 Q HN 0.934 nan 8.270 nan 0.000 0.432 71 G N 1.836 110.816 108.800 0.300 0.000 2.368 71 G HA2 0.062 4.022 3.960 0.000 0.000 0.301 71 G HA3 0.062 4.022 3.960 0.000 0.000 0.301 71 G C -2.705 172.265 174.900 0.116 0.000 1.640 71 G CA -0.873 44.363 45.100 0.227 0.000 0.941 71 G HN 0.365 nan 8.290 nan 0.000 0.695 72 P HA -0.040 nan 4.420 nan 0.000 0.226 72 P C 1.272 178.584 177.300 0.021 0.000 1.153 72 P CA 1.085 64.214 63.100 0.048 0.000 0.777 72 P CB 0.109 31.850 31.700 0.067 0.000 0.794 73 N N -1.306 117.342 118.700 -0.087 0.000 2.424 73 N HA -0.092 4.648 4.740 0.000 0.000 0.178 73 N C 0.547 175.976 175.510 -0.135 0.000 1.060 73 N CA 0.441 53.432 53.050 -0.098 0.000 0.901 73 N CB -0.872 37.516 38.487 -0.165 0.000 0.979 73 N HN 0.147 nan 8.380 nan 0.000 0.451 74 Y N 0.630 120.990 120.300 0.100 0.000 2.344 74 Y HA 0.578 5.128 4.550 0.000 0.000 0.330 74 Y C 0.914 176.765 175.900 -0.081 0.000 1.330 74 Y CA -1.363 56.717 58.100 -0.033 0.000 1.479 74 Y CB 0.594 39.048 38.460 -0.010 0.000 1.428 74 Y HN 0.067 nan 8.280 nan 0.000 0.544 75 A N -0.163 122.679 122.820 0.035 0.000 3.113 75 A HA 0.620 4.940 4.320 0.000 0.000 0.307 75 A C 0.957 178.439 177.584 -0.170 0.000 1.025 75 A CA 0.189 52.176 52.037 -0.084 0.000 1.012 75 A CB -0.942 17.991 19.000 -0.113 0.000 1.085 75 A HN 0.756 nan 8.150 nan 0.000 0.519 76 A N 0.170 122.943 122.820 -0.078 0.000 2.021 76 A HA 0.247 4.567 4.320 0.000 0.000 0.216 76 A C 0.912 178.439 177.584 -0.095 0.000 1.163 76 A CA 1.121 53.095 52.037 -0.105 0.000 0.676 76 A CB -0.113 18.858 19.000 -0.048 0.000 0.818 76 A HN 0.620 nan 8.150 nan 0.000 0.453 77 D N -2.437 117.925 120.400 -0.063 0.000 2.494 77 D HA 0.335 4.975 4.640 0.000 0.000 0.259 77 D C 0.648 176.911 176.300 -0.062 0.000 1.109 77 D CA -0.614 53.355 54.000 -0.052 0.000 1.040 77 D CB 0.442 41.229 40.800 -0.021 0.000 1.175 77 D HN -0.079 nan 8.370 nan 0.000 0.584 78 Q N -0.414 119.358 119.800 -0.047 0.000 2.119 78 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 78 Q C 2.061 178.043 176.000 -0.029 0.000 0.972 78 Q CA 2.073 57.850 55.803 -0.043 0.000 0.847 78 Q CB -0.186 28.533 28.738 -0.032 0.000 0.903 78 Q HN 0.523 nan 8.270 nan 0.000 0.433 79 R N -0.709 119.779 120.500 -0.019 0.000 2.091 79 R HA -0.053 4.287 4.340 0.000 0.000 0.238 79 R C 2.087 178.383 176.300 -0.007 0.000 1.136 79 R CA 2.181 58.275 56.100 -0.009 0.000 0.959 79 R CB -1.261 29.038 30.300 -0.000 0.000 0.856 79 R HN 0.283 nan 8.270 nan 0.000 0.437 80 G N 0.282 109.078 108.800 -0.008 0.000 2.403 80 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 80 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 80 G C 1.165 176.065 174.900 0.000 0.000 1.154 80 G CA 0.640 45.740 45.100 -0.000 0.000 0.784 80 G HN 0.390 nan 8.290 nan 0.000 0.538 81 K N 0.267 120.655 120.400 -0.021 0.000 2.103 81 K HA -0.018 4.302 4.320 0.000 0.000 0.204 81 K C 1.966 178.583 176.600 0.029 0.000 1.052 81 K CA 1.100 57.397 56.287 0.018 0.000 0.945 81 K CB -0.010 32.461 32.500 -0.049 0.000 0.722 81 K HN 0.098 nan 8.250 nan 0.000 0.443 82 D N 0.941 121.340 120.400 -0.002 0.000 2.117 82 D HA -0.109 4.531 4.640 0.000 0.000 0.198 82 D C 1.794 178.078 176.300 -0.027 0.000 0.982 82 D CA 1.018 55.009 54.000 -0.014 0.000 0.828 82 D CB 0.093 40.882 40.800 -0.018 0.000 0.967 82 D HN 0.018 nan 8.370 nan 0.000 0.464 83 K N 0.522 120.911 120.400 -0.018 0.000 2.026 83 K HA -0.093 4.227 4.320 0.000 0.000 0.208 83 K C 2.343 178.935 176.600 -0.012 0.000 1.048 83 K CA 0.377 56.648 56.287 -0.027 0.000 0.929 83 K CB -1.029 31.468 32.500 -0.006 0.000 0.713 83 K HN 0.215 nan 8.250 nan 0.000 0.439 84 C N 1.218 120.530 119.300 0.021 0.000 2.413 84 C HA -0.106 4.354 4.460 0.000 0.000 0.277 84 C C 2.886 177.870 174.990 -0.010 0.000 1.228 84 C CA 1.378 60.410 59.018 0.024 0.000 1.731 84 C CB -0.977 26.779 27.740 0.027 0.000 2.042 84 C HN 0.549 nan 8.230 nan 0.000 0.468 85 A N 0.189 122.995 122.820 -0.023 0.000 1.972 85 A HA -0.184 4.136 4.320 0.000 0.000 0.219 85 A C 2.388 179.923 177.584 -0.082 0.000 1.169 85 A CA 1.754 53.763 52.037 -0.046 0.000 0.635 85 A CB -0.785 18.198 19.000 -0.028 0.000 0.810 85 A HN 0.759 nan 8.150 nan 0.000 0.446 86 R N -0.246 120.171 120.500 -0.138 0.000 2.070 86 R HA -0.178 4.162 4.340 0.000 0.000 0.233 86 R C 1.443 177.452 176.300 -0.486 0.000 1.137 86 R CA 1.962 57.869 56.100 -0.321 0.000 0.945 86 R CB -0.469 29.621 30.300 -0.349 0.000 0.845 86 R HN 0.413 nan 8.270 nan 0.000 0.430 87 D N 0.619 120.868 120.400 -0.252 0.000 2.104 87 D HA -0.174 4.466 4.640 0.000 0.000 0.194 87 D C 1.946 178.399 176.300 0.255 0.000 0.994 87 D CA 1.456 55.460 54.000 0.006 0.000 0.830 87 D CB -0.228 40.767 40.800 0.325 0.000 0.959 87 D HN 0.335 nan 8.370 nan 0.000 0.452 88 I N 0.622 121.310 120.570 0.197 0.000 2.286 88 I HA -0.163 4.007 4.170 0.000 0.000 0.248 88 I C 2.499 178.730 176.117 0.189 0.000 1.115 88 I CA 1.252 62.679 61.300 0.212 0.000 1.392 88 I CB -0.434 37.597 38.000 0.052 0.000 1.065 88 I HN 0.028 nan 8.210 nan 0.000 0.418 89 G N 0.105 108.947 108.800 0.071 0.000 2.422 89 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 89 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 89 G C 1.485 176.494 174.900 0.182 0.000 1.146 89 G CA 0.546 45.690 45.100 0.073 0.000 0.769 89 G HN 0.206 nan 8.290 nan 0.000 0.547 90 Y N 0.078 120.426 120.300 0.079 0.000 2.097 90 Y HA -0.101 4.449 4.550 0.000 0.000 0.282 90 Y C 2.652 178.546 175.900 -0.011 0.000 1.152 90 Y CA 0.446 58.547 58.100 0.001 0.000 1.136 90 Y CB -1.278 37.160 38.460 -0.037 0.000 0.975 90 Y HN 0.281 nan 8.280 nan 0.000 0.498 91 Y N -0.798 119.620 120.300 0.196 0.000 2.114 91 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 91 Y C 2.531 178.477 175.900 0.077 0.000 1.165 91 Y CA 1.539 59.713 58.100 0.123 0.000 1.148 91 Y CB -0.865 37.680 38.460 0.142 0.000 0.972 91 Y HN 0.088 nan 8.280 nan 0.000 0.504 92 L N 0.431 121.799 121.223 0.240 0.000 2.046 92 L HA -0.203 4.137 4.340 0.000 0.000 0.208 92 L C 2.510 179.386 176.870 0.010 0.000 1.077 92 L CA 1.809 56.727 54.840 0.130 0.000 0.747 92 L CB -0.576 41.552 42.059 0.115 0.000 0.896 92 L HN 0.104 nan 8.230 nan 0.000 0.432 93 R N -1.483 118.987 120.500 -0.050 0.000 2.096 93 R HA -0.153 4.187 4.340 0.000 0.000 0.235 93 R C 2.052 178.023 176.300 -0.548 0.000 1.127 93 R CA 1.490 57.420 56.100 -0.283 0.000 0.968 93 R CB -0.108 30.043 30.300 -0.248 0.000 0.861 93 R HN 0.284 nan 8.270 nan 0.000 0.440 94 M N -0.016 119.413 119.600 -0.286 0.000 2.229 94 M HA -0.092 4.388 4.480 0.000 0.000 0.264 94 M C 2.144 178.375 176.300 -0.114 0.000 1.063 94 M CA 1.077 56.271 55.300 -0.178 0.000 1.114 94 M CB -0.480 32.097 32.600 -0.038 0.000 1.387 94 M HN 0.060 nan 8.290 nan 0.000 0.420 95 V N 0.440 120.319 119.914 -0.058 0.000 2.427 95 V HA -0.230 3.890 4.120 0.000 0.000 0.248 95 V C 2.595 178.652 176.094 -0.062 0.000 1.051 95 V CA 2.138 64.428 62.300 -0.016 0.000 1.048 95 V CB -1.427 30.455 31.823 0.099 0.000 0.666 95 V HN 0.608 nan 8.190 nan 0.000 0.456 96 T N -2.461 112.043 114.554 -0.084 0.000 2.821 96 T HA -0.207 4.143 4.350 0.000 0.000 0.267 96 T C 1.886 176.617 174.700 0.052 0.000 1.046 96 T CA 1.332 63.413 62.100 -0.033 0.000 1.139 96 T CB -0.487 68.352 68.868 -0.049 0.000 0.871 96 T HN 0.371 nan 8.240 nan 0.000 0.454 97 Y N 1.244 121.514 120.300 -0.050 0.000 2.181 97 Y HA 0.030 4.580 4.550 0.000 0.000 0.288 97 Y C 3.196 178.998 175.900 -0.164 0.000 1.146 97 Y CA -0.710 57.352 58.100 -0.065 0.000 1.164 97 Y CB -1.410 37.039 38.460 -0.018 0.000 0.982 97 Y HN 0.350 nan 8.280 nan 0.000 0.515 98 C N -0.342 118.870 119.300 -0.146 0.000 2.425 98 C HA -0.147 4.313 4.460 0.000 0.000 0.277 98 C C 2.904 177.620 174.990 -0.455 0.000 1.280 98 C CA 0.604 59.297 59.018 -0.543 0.000 1.744 98 C CB -1.471 25.528 27.740 -1.235 0.000 1.989 98 C HN 0.468 nan 8.230 nan 0.000 0.491 99 L N 0.110 121.209 121.223 -0.206 0.000 2.093 99 L HA -0.098 4.242 4.340 0.000 0.000 0.208 99 L C 2.396 179.287 176.870 0.036 0.000 1.085 99 L CA 1.421 56.288 54.840 0.045 0.000 0.755 99 L CB -0.405 41.708 42.059 0.090 0.000 0.904 99 L HN 0.339 nan 8.230 nan 0.000 0.435 100 I N -0.439 120.146 120.570 0.025 0.000 2.286 100 I HA -0.231 3.939 4.170 0.000 0.000 0.245 100 I C 2.674 178.792 176.117 0.003 0.000 1.104 100 I CA 1.145 62.467 61.300 0.036 0.000 1.397 100 I CB -0.311 37.729 38.000 0.067 0.000 1.072 100 I HN 0.175 nan 8.210 nan 0.000 0.417 101 A N 0.027 122.827 122.820 -0.033 0.000 1.970 101 A HA 0.162 4.482 4.320 0.000 0.000 0.216 101 A C 1.924 179.472 177.584 -0.059 0.000 1.170 101 A CA 1.190 53.190 52.037 -0.062 0.000 0.645 101 A CB -0.616 18.326 19.000 -0.097 0.000 0.816 101 A HN 0.569 nan 8.150 nan 0.000 0.447 102 G N -2.772 106.005 108.800 -0.038 0.000 2.130 102 G HA2 0.293 4.253 3.960 0.000 0.000 0.216 102 G HA3 0.293 4.253 3.960 0.000 0.000 0.216 102 G C 0.554 175.482 174.900 0.047 0.000 0.999 102 G CA 0.296 45.411 45.100 0.026 0.000 0.686 102 G HN 1.870 nan 8.290 nan 0.000 0.515 103 G N -2.184 106.600 108.800 -0.028 0.000 2.559 103 G HA2 0.683 4.643 3.960 0.000 0.000 0.291 103 G HA3 0.683 4.643 3.960 0.000 0.000 0.291 103 G C 0.628 175.417 174.900 -0.185 0.000 1.424 103 G CA 0.850 45.937 45.100 -0.022 0.000 0.786 103 G HN 1.279 nan 8.290 nan 0.000 0.485 104 T N -1.833 112.617 114.554 -0.174 0.000 3.163 104 T HA 0.165 4.515 4.350 0.000 0.000 0.260 104 T C 2.339 176.920 174.700 -0.198 0.000 1.156 104 T CA 1.605 63.535 62.100 -0.284 0.000 1.072 104 T CB -0.172 68.338 68.868 -0.596 0.000 0.937 104 T HN 1.220 nan 8.240 nan 0.000 0.528 105 G N 3.077 111.769 108.800 -0.180 0.000 2.681 105 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 105 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 105 G C -0.520 174.220 174.900 -0.265 0.000 1.210 105 G CA 1.181 46.170 45.100 -0.185 0.000 0.783 105 G HN 0.481 nan 8.290 nan 0.000 0.609 106 P HA -0.101 nan 4.420 nan 0.000 0.216 106 P C 2.048 179.153 177.300 -0.324 0.000 1.150 106 P CA 1.415 64.267 63.100 -0.413 0.000 0.837 106 P CB -0.141 31.508 31.700 -0.086 0.000 0.786 107 M N -0.871 118.652 119.600 -0.129 0.000 2.156 107 M HA -0.136 4.344 4.480 0.000 0.000 0.264 107 M C 1.335 177.618 176.300 -0.028 0.000 1.067 107 M CA 1.789 57.073 55.300 -0.028 0.000 1.131 107 M CB -0.386 32.250 32.600 0.061 0.000 1.368 107 M HN -0.207 nan 8.290 nan 0.000 0.416 108 D N 0.515 120.897 120.400 -0.030 0.000 2.104 108 D HA -0.188 4.452 4.640 0.000 0.000 0.194 108 D C 1.929 178.180 176.300 -0.082 0.000 0.994 108 D CA 1.528 55.527 54.000 -0.002 0.000 0.830 108 D CB -0.348 40.450 40.800 -0.003 0.000 0.959 108 D HN 0.520 nan 8.370 nan 0.000 0.452 109 E N -0.183 119.886 120.200 -0.219 0.000 2.046 109 E HA -0.133 4.217 4.350 0.000 0.000 0.190 109 E C 2.056 178.607 176.600 -0.081 0.000 0.982 109 E CA 0.773 57.032 56.400 -0.235 0.000 0.800 109 E CB -0.237 29.191 29.700 -0.452 0.000 0.756 109 E HN 0.441 nan 8.360 nan 0.000 0.449 110 Y N -0.275 119.997 120.300 -0.046 0.000 2.517 110 Y HA 0.178 4.728 4.550 0.000 0.000 0.281 110 Y C 1.969 177.798 175.900 -0.119 0.000 1.125 110 Y CA 0.122 58.176 58.100 -0.077 0.000 1.283 110 Y CB -0.071 38.352 38.460 -0.062 0.000 1.042 110 Y HN -0.005 nan 8.280 nan 0.000 0.547 111 L N -2.044 119.186 121.223 0.011 0.000 2.688 111 L HA 0.247 4.587 4.340 0.000 0.000 0.216 111 L C 1.677 178.492 176.870 -0.092 0.000 1.036 111 L CA 0.461 55.241 54.840 -0.099 0.000 0.906 111 L CB -0.164 41.765 42.059 -0.216 0.000 1.501 111 L HN -0.110 nan 8.230 nan 0.000 0.489 112 I N 1.567 122.106 120.570 -0.051 0.000 2.252 112 I HA -0.078 4.092 4.170 0.000 0.000 0.245 112 I C 1.287 177.389 176.117 -0.025 0.000 1.102 112 I CA 0.665 61.945 61.300 -0.033 0.000 1.385 112 I CB -0.340 37.658 38.000 -0.003 0.000 1.064 112 I HN 0.276 nan 8.210 nan 0.000 0.414 113 A N 1.251 124.062 122.820 -0.016 0.000 2.505 113 A HA 0.371 4.691 4.320 0.000 0.000 0.271 113 A C 1.260 178.839 177.584 -0.008 0.000 1.112 113 A CA 0.752 52.783 52.037 -0.010 0.000 0.781 113 A CB -0.779 18.217 19.000 -0.008 0.000 1.059 113 A HN 0.752 nan 8.150 nan 0.000 0.508 114 G N 2.085 110.882 108.800 -0.006 0.000 2.175 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 114 G C 0.825 175.726 174.900 0.003 0.000 0.982 114 G CA 0.481 45.582 45.100 0.002 0.000 0.641 114 G HN 1.077 nan 8.290 nan 0.000 0.527 115 I N 1.925 122.488 120.570 -0.011 0.000 2.286 115 I HA -0.010 4.160 4.170 0.000 0.000 0.248 115 I C 2.227 178.343 176.117 -0.001 0.000 1.115 115 I CA 2.767 64.058 61.300 -0.015 0.000 1.392 115 I CB -0.126 37.854 38.000 -0.034 0.000 1.065 115 I HN 0.380 nan 8.210 nan 0.000 0.418 116 D N -0.306 120.091 120.400 -0.005 0.000 2.144 116 D HA -0.205 4.435 4.640 0.000 0.000 0.200 116 D C 1.892 178.196 176.300 0.006 0.000 0.978 116 D CA 1.059 55.056 54.000 -0.005 0.000 0.833 116 D CB -0.448 40.344 40.800 -0.013 0.000 0.961 116 D HN 0.359 nan 8.370 nan 0.000 0.470 117 E N 0.156 120.363 120.200 0.011 0.000 2.110 117 E HA -0.101 4.249 4.350 0.000 0.000 0.193 117 E C 1.938 178.567 176.600 0.048 0.000 0.988 117 E CA 0.549 56.958 56.400 0.015 0.000 0.804 117 E CB -0.174 29.535 29.700 0.015 0.000 0.745 117 E HN 0.310 nan 8.360 nan 0.000 0.458 118 I N 1.035 121.661 120.570 0.093 0.000 2.163 118 I HA -0.261 3.909 4.170 0.000 0.000 0.240 118 I C 1.692 177.946 176.117 0.229 0.000 1.081 118 I CA 0.997 62.426 61.300 0.215 0.000 1.353 118 I CB -0.163 37.930 38.000 0.155 0.000 1.054 118 I HN 0.084 nan 8.210 nan 0.000 0.407 119 N N 0.176 118.939 118.700 0.106 0.000 2.223 119 N HA -0.162 4.578 4.740 0.000 0.000 0.185 119 N C 1.905 177.438 175.510 0.039 0.000 1.016 119 N CA 0.974 54.068 53.050 0.073 0.000 0.863 119 N CB -0.317 38.174 38.487 0.006 0.000 0.983 119 N HN 0.293 nan 8.380 nan 0.000 0.429 120 R N 0.223 120.731 120.500 0.013 0.000 2.062 120 R HA 0.010 4.350 4.340 0.000 0.000 0.229 120 R C 1.684 177.954 176.300 -0.050 0.000 1.128 120 R CA 1.384 57.469 56.100 -0.025 0.000 0.960 120 R CB -0.258 30.023 30.300 -0.032 0.000 0.855 120 R HN 0.171 nan 8.270 nan 0.000 0.432 121 T N 0.490 114.996 114.554 -0.079 0.000 2.652 121 T HA -0.136 4.214 4.350 0.000 0.000 0.267 121 T C 1.214 175.702 174.700 -0.353 0.000 1.039 121 T CA 1.469 63.416 62.100 -0.254 0.000 1.153 121 T CB -0.245 68.384 68.868 -0.400 0.000 0.863 121 T HN 0.162 nan 8.240 nan 0.000 0.428 122 F N 0.913 120.862 119.950 -0.003 0.000 2.773 122 F HA 0.311 4.838 4.527 0.000 0.000 0.304 122 F C 1.040 176.834 175.800 -0.009 0.000 1.129 122 F CA -0.252 57.751 58.000 0.006 0.000 1.378 122 F CB -0.541 38.478 39.000 0.033 0.000 1.095 122 F HN 0.119 nan 8.300 nan 0.000 0.565 123 E N 1.037 121.279 120.200 0.070 0.000 2.320 123 E HA -0.214 4.136 4.350 0.000 0.000 0.234 123 E C -0.826 175.758 176.600 -0.027 0.000 1.183 123 E CA -0.018 56.382 56.400 0.000 0.000 0.713 123 E CB -1.238 28.453 29.700 -0.015 0.000 1.226 123 E HN 0.341 nan 8.360 nan 0.000 0.382 124 L N 0.701 121.916 121.223 -0.014 0.000 2.282 124 L HA 0.351 4.691 4.340 0.000 0.000 0.288 124 L C 0.599 177.197 176.870 -0.453 0.000 1.033 124 L CA -0.596 54.182 54.840 -0.102 0.000 0.807 124 L CB 1.743 43.946 42.059 0.240 0.000 1.209 124 L HN 0.018 nan 8.230 nan 0.000 0.423 125 S N 4.032 118.929 115.700 -1.338 0.000 2.474 125 S HA 0.278 4.748 4.470 0.000 0.000 0.276 125 S C -1.525 172.677 174.600 -0.663 0.000 1.227 125 S CA -1.306 56.215 58.200 -1.133 0.000 1.050 125 S CB 1.081 63.286 63.200 -1.658 0.000 0.939 125 S HN 0.378 nan 8.310 nan 0.000 0.490 126 P HA -0.058 nan 4.420 nan 0.000 0.218 126 P C 1.434 178.726 177.300 -0.013 0.000 1.148 126 P CA 0.911 64.007 63.100 -0.006 0.000 0.822 126 P CB 0.045 31.725 31.700 -0.033 0.000 0.784 127 S N -1.631 113.964 115.700 -0.175 0.000 2.383 127 S HA -0.167 4.303 4.470 0.000 0.000 0.229 127 S C 1.502 176.113 174.600 0.019 0.000 1.030 127 S CA 1.023 59.175 58.200 -0.080 0.000 1.002 127 S CB -0.854 62.251 63.200 -0.158 0.000 0.829 127 S HN 0.221 nan 8.310 nan 0.000 0.467 128 W N 0.731 121.861 121.300 -0.284 0.000 2.355 128 W HA -0.023 4.637 4.660 0.000 0.000 0.309 128 W C 1.993 178.324 176.519 -0.313 0.000 1.206 128 W CA 0.252 57.377 57.345 -0.367 0.000 1.284 128 W CB -1.665 27.462 29.460 -0.554 0.000 1.145 128 W HN 0.417 nan 8.180 nan 0.000 0.502 129 Y N -0.097 120.262 120.300 0.098 0.000 2.242 129 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 129 Y C 2.506 178.341 175.900 -0.109 0.000 1.137 129 Y CA 1.185 59.225 58.100 -0.100 0.000 1.181 129 Y CB -1.199 37.112 38.460 -0.247 0.000 0.989 129 Y HN -0.177 nan 8.280 nan 0.000 0.527 130 I N -0.158 120.477 120.570 0.109 0.000 2.208 130 I HA -0.284 3.886 4.170 0.000 0.000 0.245 130 I C 2.475 178.649 176.117 0.095 0.000 1.097 130 I CA 1.588 62.938 61.300 0.083 0.000 1.363 130 I CB -0.214 37.842 38.000 0.093 0.000 1.051 130 I HN 0.167 nan 8.210 nan 0.000 0.413 131 E N 1.430 121.714 120.200 0.141 0.000 2.058 131 E HA -0.228 4.122 4.350 0.000 0.000 0.194 131 E C 2.113 178.763 176.600 0.084 0.000 0.997 131 E CA 1.903 58.389 56.400 0.143 0.000 0.801 131 E CB -0.260 29.591 29.700 0.252 0.000 0.746 131 E HN 0.421 nan 8.360 nan 0.000 0.450 132 A N 0.448 123.284 122.820 0.025 0.000 1.883 132 A HA -0.153 4.167 4.320 0.000 0.000 0.217 132 A C 2.392 180.025 177.584 0.082 0.000 1.186 132 A CA 1.689 53.723 52.037 -0.004 0.000 0.624 132 A CB -0.862 18.087 19.000 -0.085 0.000 0.822 132 A HN 0.343 nan 8.150 nan 0.000 0.444 133 L N -1.120 120.134 121.223 0.051 0.000 2.083 133 L HA -0.186 4.154 4.340 0.000 0.000 0.209 133 L C 2.559 179.491 176.870 0.104 0.000 1.083 133 L CA 1.715 56.604 54.840 0.081 0.000 0.752 133 L CB -0.427 41.665 42.059 0.054 0.000 0.899 133 L HN 0.313 nan 8.230 nan 0.000 0.433 134 K N -0.734 119.723 120.400 0.094 0.000 2.057 134 K HA -0.230 4.090 4.320 0.000 0.000 0.207 134 K C 2.121 178.761 176.600 0.066 0.000 1.049 134 K CA 1.572 57.904 56.287 0.074 0.000 0.931 134 K CB -0.285 32.258 32.500 0.071 0.000 0.714 134 K HN 0.173 nan 8.250 nan 0.000 0.440 135 Y N 1.227 121.519 120.300 -0.014 0.000 2.145 135 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 135 Y C 1.719 177.602 175.900 -0.027 0.000 1.145 135 Y CA 1.562 59.644 58.100 -0.030 0.000 1.148 135 Y CB -0.116 38.320 38.460 -0.040 0.000 0.981 135 Y HN -0.041 nan 8.280 nan 0.000 0.507 136 I N 0.316 120.986 120.570 0.167 0.000 2.208 136 I HA -0.332 3.838 4.170 0.000 0.000 0.245 136 I C 2.484 178.591 176.117 -0.017 0.000 1.097 136 I CA 1.792 63.155 61.300 0.106 0.000 1.363 136 I CB -0.445 37.673 38.000 0.197 0.000 1.051 136 I HN 0.168 nan 8.210 nan 0.000 0.413 137 K N 1.129 121.531 120.400 0.004 0.000 2.103 137 K HA -0.166 4.154 4.320 0.000 0.000 0.207 137 K C 1.905 178.307 176.600 -0.331 0.000 1.048 137 K CA 1.654 57.918 56.287 -0.039 0.000 0.930 137 K CB -0.110 32.402 32.500 0.020 0.000 0.716 137 K HN 0.340 nan 8.250 nan 0.000 0.444 138 A N -0.329 122.307 122.820 -0.307 0.000 2.251 138 A HA 0.080 4.400 4.320 0.000 0.000 0.209 138 A C 0.737 178.062 177.584 -0.431 0.000 1.187 138 A CA 0.701 52.532 52.037 -0.344 0.000 0.823 138 A CB -0.081 18.768 19.000 -0.251 0.000 0.846 138 A HN 0.444 nan 8.150 nan 0.000 0.486 139 N N -1.668 116.729 118.700 -0.504 0.000 2.118 139 N HA 0.061 4.801 4.740 0.000 0.000 0.226 139 N C 0.903 176.283 175.510 -0.218 0.000 1.305 139 N CA 0.365 53.178 53.050 -0.396 0.000 0.890 139 N CB 0.147 38.303 38.487 -0.553 0.000 1.118 139 N HN 0.642 nan 8.380 nan 0.000 0.511 140 H N -0.089 118.937 119.070 -0.073 0.000 2.518 140 H HA 0.188 4.745 4.556 0.000 0.000 0.289 140 H C 1.605 176.926 175.328 -0.013 0.000 1.051 140 H CA 0.970 57.008 56.048 -0.017 0.000 1.280 140 H CB -0.747 29.021 29.762 0.010 0.000 1.380 140 H HN 0.092 nan 8.280 nan 0.000 0.566 141 G N 0.116 108.980 108.800 0.105 0.000 2.203 141 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 141 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 141 G C 0.111 175.133 174.900 0.203 0.000 1.012 141 G CA 0.547 45.713 45.100 0.111 0.000 0.749 141 G HN 0.488 nan 8.290 nan 0.000 0.512 142 L N 0.003 121.489 121.223 0.440 0.000 2.479 142 L HA 0.698 5.038 4.340 0.000 0.000 0.249 142 L C 1.038 177.992 176.870 0.140 0.000 1.178 142 L CA 0.207 55.148 54.840 0.169 0.000 0.811 142 L CB 1.417 43.420 42.059 -0.093 0.000 1.187 142 L HN 0.559 nan 8.230 nan 0.000 0.480 143 S N -0.747 114.993 115.700 0.066 0.000 2.596 143 S HA 0.807 5.277 4.470 0.000 0.000 0.270 143 S C -0.301 174.316 174.600 0.028 0.000 1.155 143 S CA -0.095 58.136 58.200 0.052 0.000 0.827 143 S CB 1.549 64.773 63.200 0.040 0.000 1.130 143 S HN 1.320 nan 8.310 nan 0.000 0.467 144 G N 1.966 110.781 108.800 0.024 0.000 2.539 144 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 144 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 144 G C 0.065 174.969 174.900 0.008 0.000 1.233 144 G CA 0.643 45.751 45.100 0.014 0.000 0.936 144 G HN 0.804 nan 8.290 nan 0.000 0.571 145 D N 0.520 120.922 120.400 0.004 0.000 2.178 145 D HA 0.117 4.757 4.640 0.000 0.000 0.202 145 D C 2.756 179.051 176.300 -0.009 0.000 0.974 145 D CA 2.057 56.056 54.000 -0.002 0.000 0.841 145 D CB -0.686 40.115 40.800 0.003 0.000 0.953 145 D HN 0.837 nan 8.370 nan 0.000 0.478 146 A N 1.053 123.870 122.820 -0.005 0.000 1.883 146 A HA -0.102 4.218 4.320 0.000 0.000 0.217 146 A C 2.314 179.866 177.584 -0.053 0.000 1.186 146 A CA 2.308 54.335 52.037 -0.018 0.000 0.624 146 A CB -0.687 18.304 19.000 -0.014 0.000 0.822 146 A HN 0.248 nan 8.150 nan 0.000 0.444 147 A N -0.678 122.119 122.820 -0.038 0.000 1.897 147 A HA 0.082 4.402 4.320 0.000 0.000 0.215 147 A C 2.208 179.785 177.584 -0.011 0.000 1.181 147 A CA 1.604 53.620 52.037 -0.034 0.000 0.620 147 A CB -0.863 18.192 19.000 0.090 0.000 0.821 147 A HN 0.410 nan 8.150 nan 0.000 0.443 148 V N 0.057 119.963 119.914 -0.013 0.000 2.343 148 V HA -0.265 3.855 4.120 0.000 0.000 0.247 148 V C 2.478 178.522 176.094 -0.085 0.000 1.051 148 V CA 2.268 64.551 62.300 -0.029 0.000 1.036 148 V CB -0.768 31.038 31.823 -0.028 0.000 0.654 148 V HN 0.681 nan 8.190 nan 0.000 0.451 149 E N 0.062 120.202 120.200 -0.100 0.000 2.072 149 E HA -0.183 4.167 4.350 0.000 0.000 0.191 149 E C 2.316 178.774 176.600 -0.236 0.000 0.985 149 E CA 1.233 57.516 56.400 -0.195 0.000 0.801 149 E CB -0.164 29.486 29.700 -0.083 0.000 0.750 149 E HN 0.562 nan 8.360 nan 0.000 0.452 150 A N 1.338 124.116 122.820 -0.069 0.000 1.902 150 A HA -0.197 4.123 4.320 0.000 0.000 0.217 150 A C 1.886 179.489 177.584 0.031 0.000 1.181 150 A CA 1.525 53.575 52.037 0.021 0.000 0.623 150 A CB -0.541 18.381 19.000 -0.129 0.000 0.818 150 A HN 0.206 nan 8.150 nan 0.000 0.443 151 N N 0.362 119.068 118.700 0.010 0.000 2.223 151 N HA -0.131 4.609 4.740 0.000 0.000 0.185 151 N C 2.046 177.562 175.510 0.010 0.000 1.016 151 N CA 1.651 54.742 53.050 0.069 0.000 0.863 151 N CB -0.382 38.156 38.487 0.085 0.000 0.983 151 N HN 0.644 nan 8.380 nan 0.000 0.429 152 S N -0.467 115.157 115.700 -0.127 0.000 2.402 152 S HA -0.116 4.354 4.470 0.000 0.000 0.229 152 S C 1.765 176.290 174.600 -0.125 0.000 1.021 152 S CA 0.705 58.792 58.200 -0.187 0.000 0.974 152 S CB -0.498 62.484 63.200 -0.363 0.000 0.800 152 S HN 0.282 nan 8.310 nan 0.000 0.484 153 Y N 1.568 121.918 120.300 0.082 0.000 2.286 153 Y HA 0.320 4.870 4.550 0.000 0.000 0.293 153 Y C 2.243 178.260 175.900 0.196 0.000 1.124 153 Y CA -0.022 58.151 58.100 0.122 0.000 1.178 153 Y CB -0.684 37.818 38.460 0.069 0.000 1.010 153 Y HN 0.208 nan 8.280 nan 0.000 0.536 154 L N -0.366 121.028 121.223 0.285 0.000 2.056 154 L HA -0.210 4.130 4.340 0.000 0.000 0.207 154 L C 1.865 178.854 176.870 0.199 0.000 1.078 154 L CA 1.421 56.402 54.840 0.236 0.000 0.749 154 L CB -0.393 41.782 42.059 0.193 0.000 0.901 154 L HN 0.105 nan 8.230 nan 0.000 0.433 155 D N -1.282 119.219 120.400 0.167 0.000 2.219 155 D HA -0.201 4.439 4.640 0.000 0.000 0.205 155 D C 1.853 178.252 176.300 0.165 0.000 0.970 155 D CA 0.900 54.980 54.000 0.133 0.000 0.851 155 D CB 0.009 40.866 40.800 0.095 0.000 0.943 155 D HN 0.301 nan 8.370 nan 0.000 0.488 156 Y N 1.663 122.021 120.300 0.096 0.000 2.200 156 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 156 Y C 2.226 178.195 175.900 0.116 0.000 1.137 156 Y CA 1.603 59.765 58.100 0.104 0.000 1.163 156 Y CB -0.358 38.191 38.460 0.148 0.000 0.988 156 Y HN -0.058 nan 8.280 nan 0.000 0.518 157 A N 0.344 123.273 122.820 0.183 0.000 1.902 157 A HA -0.170 4.150 4.320 0.000 0.000 0.217 157 A C 2.311 179.931 177.584 0.060 0.000 1.181 157 A CA 1.970 54.085 52.037 0.130 0.000 0.623 157 A CB -1.145 18.034 19.000 0.298 0.000 0.818 157 A HN 0.568 nan 8.150 nan 0.000 0.443 158 I N -0.011 120.601 120.570 0.070 0.000 2.226 158 I HA -0.267 3.903 4.170 0.000 0.000 0.245 158 I C 2.296 178.417 176.117 0.006 0.000 1.100 158 I CA 1.170 62.497 61.300 0.045 0.000 1.374 158 I CB -0.377 37.658 38.000 0.060 0.000 1.057 158 I HN 0.376 nan 8.210 nan 0.000 0.413 159 N N 0.844 119.530 118.700 -0.022 0.000 2.166 159 N HA -0.140 4.600 4.740 0.000 0.000 0.186 159 N C 1.868 177.321 175.510 -0.094 0.000 1.019 159 N CA 1.538 54.558 53.050 -0.050 0.000 0.856 159 N CB -0.087 38.369 38.487 -0.051 0.000 0.993 159 N HN 0.342 nan 8.380 nan 0.000 0.426 160 A N 0.720 123.441 122.820 -0.166 0.000 2.067 160 A HA -0.001 4.319 4.320 0.000 0.000 0.219 160 A C 2.068 179.611 177.584 -0.068 0.000 1.158 160 A CA 0.758 52.697 52.037 -0.164 0.000 0.661 160 A CB -0.262 18.594 19.000 -0.240 0.000 0.801 160 A HN 0.209 nan 8.150 nan 0.000 0.452 161 L N -0.201 121.004 121.223 -0.030 0.000 2.585 161 L HA 0.120 4.460 4.340 0.000 0.000 0.226 161 L C 0.724 177.590 176.870 -0.006 0.000 1.113 161 L CA 0.298 55.136 54.840 -0.003 0.000 0.876 161 L CB 0.025 42.103 42.059 0.031 0.000 1.072 161 L HN 0.468 nan 8.230 nan 0.000 0.468 162 S N 0.000 115.693 115.700 -0.011 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.205 63.200 0.009 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517