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 1fl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTQYIPD EFSMLRFGKK FAEILLKLHT EKAIMVYLNG DLGAGKTTLT DATA SEQUENCE RGMLQGIGHQ GNVKSPTYTL VEEYNIAGKM IYHFDLYRLA DPEELEFMGI DATA SEQUENCE RDYFNTDSIC LIEWSEKGQG ILPEADILVN IDYYDDARNI ELIAQTNLGK DATA SEQUENCE NIISAFS 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 E N 1.222 121.411 120.200 -0.019 0.000 2.317 2 E HA 0.621 4.970 4.350 -0.002 0.000 0.270 2 E C -1.234 175.358 176.600 -0.013 0.000 0.899 2 E CA 0.019 56.409 56.400 -0.016 0.000 0.814 2 E CB 1.666 31.353 29.700 -0.021 0.000 1.296 2 E HN 0.033 nan 8.360 nan 0.000 0.404 3 S N 3.770 119.468 115.700 -0.004 0.000 2.738 3 S HA 0.770 5.238 4.470 -0.002 0.000 0.284 3 S C -0.928 173.680 174.600 0.014 0.000 1.146 3 S CA -0.825 57.377 58.200 0.003 0.000 0.997 3 S CB 0.878 64.081 63.200 0.005 0.000 1.081 3 S HN 0.647 nan 8.310 nan 0.000 0.553 4 L N 1.358 122.596 121.223 0.026 0.000 3.882 4 L HA 0.306 4.644 4.340 -0.002 0.000 0.266 4 L C -1.347 175.558 176.870 0.059 0.000 1.003 4 L CA -0.132 54.740 54.840 0.052 0.000 1.166 4 L CB 1.343 43.438 42.059 0.059 0.000 1.952 4 L HN 0.757 nan 8.230 nan 0.000 0.567 5 T N 2.551 117.143 114.554 0.064 0.000 2.856 5 T HA 0.715 5.064 4.350 -0.002 0.000 0.283 5 T C -1.060 173.684 174.700 0.072 0.000 1.008 5 T CA -0.216 61.914 62.100 0.050 0.000 0.997 5 T CB 1.798 70.685 68.868 0.031 0.000 0.992 5 T HN 0.702 nan 8.240 nan 0.000 0.454 6 Q N 2.824 122.650 119.800 0.044 0.000 2.289 6 Q HA 0.452 4.790 4.340 -0.002 0.000 0.270 6 Q C -2.235 173.815 176.000 0.083 0.000 1.038 6 Q CA -0.802 55.032 55.803 0.052 0.000 0.812 6 Q CB 1.312 30.021 28.738 -0.048 0.000 1.300 6 Q HN 0.729 nan 8.270 nan 0.000 0.427 7 Y N 4.326 124.615 120.300 -0.018 0.000 2.327 7 Y HA 0.590 5.139 4.550 -0.002 0.000 0.336 7 Y C -1.155 174.742 175.900 -0.006 0.000 1.035 7 Y CA -1.222 56.874 58.100 -0.008 0.000 1.165 7 Y CB 0.709 39.176 38.460 0.013 0.000 1.181 7 Y HN 0.709 nan 8.280 nan 0.000 0.494 8 I N 10.196 130.636 120.570 -0.218 0.000 2.464 8 I HA 0.322 4.490 4.170 -0.002 0.000 0.277 8 I C -1.717 174.124 176.117 -0.460 0.000 1.040 8 I CA -2.392 58.733 61.300 -0.292 0.000 1.153 8 I CB 1.781 39.711 38.000 -0.117 0.000 1.274 8 I HN 0.467 nan 8.210 nan 0.000 0.469 9 P HA -0.063 nan 4.420 nan 0.000 0.217 9 P C 0.204 177.408 177.300 -0.159 0.000 1.150 9 P CA 1.304 64.130 63.100 -0.458 0.000 0.832 9 P CB 0.747 32.241 31.700 -0.343 0.000 0.787 10 D N -2.915 117.427 120.400 -0.097 0.000 3.145 10 D HA 0.041 4.680 4.640 -0.002 0.000 0.345 10 D C 1.078 177.368 176.300 -0.018 0.000 1.391 10 D CA -0.511 53.471 54.000 -0.029 0.000 0.930 10 D CB -0.059 40.746 40.800 0.008 0.000 1.451 10 D HN -0.268 nan 8.370 nan 0.000 0.555 11 E N 0.053 120.237 120.200 -0.026 0.000 2.007 11 E HA -0.187 4.162 4.350 -0.002 0.000 0.203 11 E C 2.063 178.610 176.600 -0.089 0.000 1.020 11 E CA 1.379 57.721 56.400 -0.097 0.000 0.845 11 E CB -0.388 29.185 29.700 -0.212 0.000 0.779 11 E HN 0.355 nan 8.360 nan 0.000 0.466 12 F N 1.568 121.512 119.950 -0.010 0.000 2.257 12 F HA -0.206 4.321 4.527 -0.001 0.000 0.302 12 F C 2.604 178.404 175.800 0.000 0.000 1.056 12 F CA 1.323 59.319 58.000 -0.006 0.000 1.353 12 F CB -0.246 38.748 39.000 -0.010 0.000 1.064 12 F HN -0.071 nan 8.300 nan 0.000 0.520 13 S N -1.069 114.708 115.700 0.128 0.000 2.470 13 S HA -0.101 4.368 4.470 -0.002 0.000 0.225 13 S C 1.830 176.499 174.600 0.115 0.000 1.006 13 S CA 0.602 58.857 58.200 0.091 0.000 0.934 13 S CB -0.151 63.052 63.200 0.004 0.000 0.778 13 S HN 0.309 nan 8.310 nan 0.000 0.517 14 M N 1.274 120.918 119.600 0.073 0.000 2.288 14 M HA 0.216 4.695 4.480 -0.002 0.000 0.266 14 M C 1.458 177.834 176.300 0.125 0.000 1.072 14 M CA 1.260 56.613 55.300 0.088 0.000 1.132 14 M CB -0.370 32.237 32.600 0.011 0.000 1.386 14 M HN 0.206 nan 8.290 nan 0.000 0.432 15 L N -0.717 120.551 121.223 0.075 0.000 2.068 15 L HA -0.089 4.249 4.340 -0.002 0.000 0.204 15 L C 2.474 179.402 176.870 0.096 0.000 1.076 15 L CA 0.958 55.835 54.840 0.062 0.000 0.753 15 L CB -0.805 41.256 42.059 0.004 0.000 0.910 15 L HN 0.196 nan 8.230 nan 0.000 0.439 16 R N -0.096 120.479 120.500 0.125 0.000 2.082 16 R HA -0.223 4.115 4.340 -0.002 0.000 0.234 16 R C 2.374 178.707 176.300 0.055 0.000 1.136 16 R CA 1.951 58.100 56.100 0.082 0.000 0.935 16 R CB -1.403 28.936 30.300 0.065 0.000 0.842 16 R HN 0.177 nan 8.270 nan 0.000 0.430 17 F N 2.252 122.222 119.950 0.034 0.000 2.069 17 F HA -0.103 4.422 4.527 -0.002 0.000 0.298 17 F C 2.433 178.321 175.800 0.147 0.000 1.113 17 F CA 1.762 59.809 58.000 0.079 0.000 1.214 17 F CB -0.847 38.218 39.000 0.109 0.000 0.978 17 F HN 0.123 nan 8.300 nan 0.000 0.474 18 G N 0.519 109.487 108.800 0.279 0.000 2.628 18 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.217 18 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.217 18 G C 1.784 176.693 174.900 0.016 0.000 1.240 18 G CA 1.117 46.301 45.100 0.140 0.000 0.792 18 G HN 0.347 nan 8.290 nan 0.000 0.593 19 K N 1.014 121.418 120.400 0.007 0.000 2.281 19 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 19 K C 2.274 178.855 176.600 -0.031 0.000 1.046 19 K CA 1.220 57.504 56.287 -0.006 0.000 0.938 19 K CB -0.215 32.285 32.500 0.001 0.000 0.737 19 K HN 0.318 nan 8.250 nan 0.000 0.458 20 K N -0.739 119.596 120.400 -0.109 0.000 2.296 20 K HA -0.070 4.249 4.320 -0.002 0.000 0.200 20 K C 1.833 178.378 176.600 -0.092 0.000 1.048 20 K CA 0.537 56.712 56.287 -0.188 0.000 0.966 20 K CB -0.063 32.202 32.500 -0.392 0.000 0.754 20 K HN 0.073 nan 8.250 nan 0.000 0.466 21 F N 1.377 121.206 119.950 -0.202 0.000 2.187 21 F HA -0.063 4.462 4.527 -0.002 0.000 0.295 21 F C 2.121 177.916 175.800 -0.009 0.000 1.091 21 F CA 1.126 59.105 58.000 -0.034 0.000 1.308 21 F CB -0.122 38.776 39.000 -0.170 0.000 1.030 21 F HN -0.075 nan 8.300 nan 0.000 0.487 22 A N 0.314 123.296 122.820 0.271 0.000 1.898 22 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 22 A C 2.002 179.616 177.584 0.049 0.000 1.181 22 A CA 1.687 53.827 52.037 0.172 0.000 0.620 22 A CB -0.842 18.217 19.000 0.097 0.000 0.819 22 A HN 0.546 nan 8.150 nan 0.000 0.442 23 E N 0.344 120.555 120.200 0.019 0.000 2.110 23 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 23 E C 1.811 178.400 176.600 -0.017 0.000 0.988 23 E CA 1.330 57.728 56.400 -0.004 0.000 0.804 23 E CB -0.500 29.192 29.700 -0.014 0.000 0.745 23 E HN 0.752 nan 8.360 nan 0.000 0.458 24 I N 1.193 121.742 120.570 -0.035 0.000 2.099 24 I HA -0.315 3.854 4.170 -0.002 0.000 0.239 24 I C 2.537 178.613 176.117 -0.069 0.000 1.066 24 I CA 1.141 62.404 61.300 -0.062 0.000 1.324 24 I CB -0.654 37.287 38.000 -0.098 0.000 1.037 24 I HN 0.075 nan 8.210 nan 0.000 0.401 25 L N 0.338 121.507 121.223 -0.090 0.000 2.011 25 L HA -0.296 4.043 4.340 -0.002 0.000 0.225 25 L C 2.586 179.456 176.870 -0.000 0.000 1.084 25 L CA 1.705 56.527 54.840 -0.029 0.000 0.791 25 L CB -0.544 41.547 42.059 0.053 0.000 0.898 25 L HN 0.269 nan 8.230 nan 0.000 0.440 26 L N -0.793 120.434 121.223 0.006 0.000 2.450 26 L HA -0.183 4.156 4.340 -0.002 0.000 0.224 26 L C 2.234 179.112 176.870 0.014 0.000 1.149 26 L CA 1.471 56.318 54.840 0.012 0.000 0.816 26 L CB -0.418 41.645 42.059 0.005 0.000 0.932 26 L HN 0.171 nan 8.230 nan 0.000 0.449 27 K N -0.750 119.654 120.400 0.006 0.000 2.314 27 K HA 0.155 4.474 4.320 -0.002 0.000 0.198 27 K C -0.126 176.488 176.600 0.023 0.000 1.045 27 K CA 0.341 56.633 56.287 0.008 0.000 0.988 27 K CB 0.191 32.689 32.500 -0.003 0.000 0.783 27 K HN 0.140 nan 8.250 nan 0.000 0.484 28 L N 0.525 121.765 121.223 0.029 0.000 2.313 28 L HA 0.346 4.685 4.340 -0.002 0.000 0.283 28 L C 0.279 177.208 176.870 0.098 0.000 1.013 28 L CA -0.975 53.897 54.840 0.054 0.000 0.816 28 L CB 0.943 43.017 42.059 0.026 0.000 1.236 28 L HN -0.050 nan 8.230 nan 0.000 0.419 29 H N 1.718 120.791 119.070 0.004 0.000 2.021 29 H HA 0.602 5.157 4.556 -0.002 0.000 0.333 29 H C -0.374 174.966 175.328 0.020 0.000 1.934 29 H CA 0.199 56.255 56.048 0.012 0.000 1.383 29 H CB 0.857 30.626 29.762 0.012 0.000 1.670 29 H HN 0.768 nan 8.280 nan 0.000 0.533 30 T N -1.694 112.533 114.554 -0.545 0.000 3.041 30 T HA 0.284 4.633 4.350 -0.002 0.000 0.321 30 T C 0.119 174.607 174.700 -0.355 0.000 1.184 30 T CA -0.890 61.009 62.100 -0.335 0.000 1.050 30 T CB 1.777 70.541 68.868 -0.174 0.000 1.159 30 T HN 0.663 nan 8.240 nan 0.000 0.469 31 E N 1.188 121.301 120.200 -0.145 0.000 2.038 31 E HA 0.122 4.471 4.350 -0.002 0.000 0.190 31 E C -0.058 176.519 176.600 -0.038 0.000 0.967 31 E CA 0.490 56.844 56.400 -0.077 0.000 0.816 31 E CB 0.242 29.923 29.700 -0.033 0.000 0.784 31 E HN 0.458 nan 8.360 nan 0.000 0.456 32 K N 0.873 121.259 120.400 -0.023 0.000 2.307 32 K HA 0.421 4.740 4.320 -0.002 0.000 0.263 32 K C -0.768 175.849 176.600 0.028 0.000 0.973 32 K CA -0.411 55.882 56.287 0.009 0.000 0.846 32 K CB 1.990 34.482 32.500 -0.014 0.000 1.100 32 K HN 0.108 nan 8.250 nan 0.000 0.438 33 A N 3.165 126.040 122.820 0.092 0.000 2.567 33 A HA 0.006 4.324 4.320 -0.002 0.000 0.236 33 A C 0.148 177.790 177.584 0.097 0.000 1.088 33 A CA 0.086 52.188 52.037 0.108 0.000 0.776 33 A CB -0.247 18.872 19.000 0.197 0.000 1.033 33 A HN 0.802 nan 8.150 nan 0.000 0.513 34 I N 1.967 122.588 120.570 0.085 0.000 2.471 34 I HA -0.005 4.164 4.170 -0.002 0.000 0.294 34 I C 0.222 176.411 176.117 0.120 0.000 1.123 34 I CA -0.120 61.227 61.300 0.079 0.000 1.336 34 I CB -0.114 37.929 38.000 0.072 0.000 1.430 34 I HN 0.507 nan 8.210 nan 0.000 0.533 35 M N 6.948 126.615 119.600 0.111 0.000 2.238 35 M HA 0.227 4.706 4.480 -0.002 0.000 0.347 35 M C -0.341 176.066 176.300 0.178 0.000 1.173 35 M CA -0.075 55.324 55.300 0.164 0.000 1.147 35 M CB 0.822 33.499 32.600 0.128 0.000 1.547 35 M HN 0.248 nan 8.290 nan 0.000 0.455 36 V N 5.216 125.279 119.914 0.249 0.000 2.509 36 V HA 0.296 4.414 4.120 -0.002 0.000 0.289 36 V C -1.403 174.872 176.094 0.300 0.000 1.026 36 V CA -0.992 61.450 62.300 0.236 0.000 0.872 36 V CB 0.993 32.928 31.823 0.185 0.000 1.017 36 V HN 0.567 nan 8.190 nan 0.000 0.436 37 Y N 4.370 124.679 120.300 0.015 0.000 2.341 37 Y HA 0.578 5.127 4.550 -0.002 0.000 0.340 37 Y C 0.297 176.167 175.900 -0.048 0.000 0.997 37 Y CA -1.148 56.946 58.100 -0.010 0.000 1.149 37 Y CB 1.498 39.950 38.460 -0.012 0.000 1.171 37 Y HN 0.502 nan 8.280 nan 0.000 0.494 38 L N 5.018 126.242 121.223 0.001 0.000 2.276 38 L HA 0.372 4.711 4.340 -0.002 0.000 0.286 38 L C -0.346 176.422 176.870 -0.171 0.000 1.061 38 L CA -0.292 54.497 54.840 -0.085 0.000 0.807 38 L CB 0.567 42.574 42.059 -0.088 0.000 1.177 38 L HN 0.607 nan 8.230 nan 0.000 0.429 39 N N 2.750 121.347 118.700 -0.171 0.000 2.594 39 N HA 0.571 5.310 4.740 -0.002 0.000 0.280 39 N C -0.550 174.821 175.510 -0.231 0.000 1.156 39 N CA -0.205 52.714 53.050 -0.220 0.000 0.831 39 N CB 2.256 40.691 38.487 -0.087 0.000 1.379 39 N HN 0.793 nan 8.380 nan 0.000 0.536 40 G N 0.267 108.867 108.800 -0.333 0.000 2.663 40 G HA2 0.325 4.284 3.960 -0.002 0.000 0.299 40 G HA3 0.325 4.284 3.960 -0.002 0.000 0.299 40 G C -1.453 173.260 174.900 -0.311 0.000 1.372 40 G CA -0.575 44.356 45.100 -0.283 0.000 0.781 40 G HN 0.186 nan 8.290 nan 0.000 0.491 41 D N 0.537 120.774 120.400 -0.272 0.000 2.414 41 D HA 0.204 4.843 4.640 -0.002 0.000 0.242 41 D C 1.071 177.217 176.300 -0.256 0.000 1.129 41 D CA 0.006 53.915 54.000 -0.152 0.000 0.885 41 D CB 1.135 41.967 40.800 0.054 0.000 1.198 41 D HN 0.233 nan 8.370 nan 0.000 0.437 42 L N 0.978 122.153 121.223 -0.079 0.000 2.581 42 L HA 0.001 4.340 4.340 -0.002 0.000 0.299 42 L C 1.529 178.314 176.870 -0.141 0.000 1.261 42 L CA 0.681 55.476 54.840 -0.075 0.000 0.866 42 L CB -0.101 41.995 42.059 0.062 0.000 1.113 42 L HN 0.810 nan 8.230 nan 0.000 0.514 43 G N 2.842 111.551 108.800 -0.152 0.000 2.295 43 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.287 43 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.287 43 G C 0.294 175.058 174.900 -0.227 0.000 1.055 43 G CA 0.205 45.239 45.100 -0.111 0.000 0.922 43 G HN 1.064 nan 8.290 nan 0.000 0.503 44 A N -0.429 122.101 122.820 -0.483 0.000 2.616 44 A HA 0.764 5.083 4.320 -0.002 0.000 0.294 44 A C 1.716 179.102 177.584 -0.331 0.000 1.091 44 A CA 1.095 52.628 52.037 -0.839 0.000 0.971 44 A CB -0.037 17.971 19.000 -1.652 0.000 1.222 44 A HN 2.398 nan 8.150 nan 0.000 0.521 45 G N -0.094 108.604 108.800 -0.171 0.000 2.141 45 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.195 45 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.195 45 G C 0.922 175.750 174.900 -0.120 0.000 1.012 45 G CA 0.405 45.442 45.100 -0.104 0.000 0.696 45 G HN 0.275 nan 8.290 nan 0.000 0.508 46 K N -0.329 119.986 120.400 -0.142 0.000 1.991 46 K HA 0.034 4.353 4.320 -0.002 0.000 0.208 46 K C 2.506 179.056 176.600 -0.083 0.000 1.038 46 K CA 1.660 57.868 56.287 -0.131 0.000 0.943 46 K CB -0.774 31.635 32.500 -0.152 0.000 0.736 46 K HN 0.275 nan 8.250 nan 0.000 0.440 47 T N 0.890 115.409 114.554 -0.058 0.000 2.643 47 T HA -0.124 4.224 4.350 -0.002 0.000 0.264 47 T C 1.811 176.472 174.700 -0.065 0.000 1.045 47 T CA 2.194 64.271 62.100 -0.038 0.000 1.155 47 T CB -0.369 68.493 68.868 -0.010 0.000 0.863 47 T HN 0.285 nan 8.240 nan 0.000 0.420 48 T N 2.550 117.069 114.554 -0.060 0.000 2.624 48 T HA -0.198 4.151 4.350 -0.002 0.000 0.266 48 T C 1.791 176.454 174.700 -0.063 0.000 1.050 48 T CA 1.772 63.834 62.100 -0.062 0.000 1.163 48 T CB -0.663 68.170 68.868 -0.059 0.000 0.861 48 T HN 0.265 nan 8.240 nan 0.000 0.443 49 L N 0.305 121.489 121.223 -0.064 0.000 1.976 49 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 49 L C 2.727 179.534 176.870 -0.105 0.000 1.071 49 L CA 1.976 56.784 54.840 -0.054 0.000 0.746 49 L CB -0.943 41.077 42.059 -0.066 0.000 0.890 49 L HN 0.399 nan 8.230 nan 0.000 0.432 50 T N -0.838 113.621 114.554 -0.158 0.000 2.565 50 T HA -0.360 3.989 4.350 -0.002 0.000 0.265 50 T C 1.870 176.429 174.700 -0.235 0.000 1.082 50 T CA 1.898 63.837 62.100 -0.268 0.000 1.173 50 T CB -0.540 68.086 68.868 -0.404 0.000 0.864 50 T HN 0.289 nan 8.240 nan 0.000 0.425 51 R N 0.733 121.136 120.500 -0.161 0.000 2.115 51 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 51 R C 2.929 179.181 176.300 -0.081 0.000 1.133 51 R CA 1.865 57.907 56.100 -0.096 0.000 0.935 51 R CB -1.132 29.133 30.300 -0.057 0.000 0.853 51 R HN 0.539 nan 8.270 nan 0.000 0.433 52 G N 0.660 109.420 108.800 -0.067 0.000 2.597 52 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.222 52 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.222 52 G C 1.377 176.253 174.900 -0.041 0.000 1.135 52 G CA 1.401 46.479 45.100 -0.036 0.000 0.759 52 G HN 0.343 nan 8.290 nan 0.000 0.595 53 M N -0.388 119.165 119.600 -0.079 0.000 2.067 53 M HA 0.108 4.587 4.480 -0.002 0.000 0.260 53 M C 2.503 178.736 176.300 -0.112 0.000 1.069 53 M CA 1.383 56.630 55.300 -0.090 0.000 1.117 53 M CB -0.143 32.364 32.600 -0.154 0.000 1.334 53 M HN 0.218 nan 8.290 nan 0.000 0.407 54 L N -1.173 119.943 121.223 -0.179 0.000 2.068 54 L HA -0.153 4.185 4.340 -0.002 0.000 0.204 54 L C 2.414 179.253 176.870 -0.052 0.000 1.076 54 L CA 1.236 55.945 54.840 -0.218 0.000 0.753 54 L CB -0.697 41.081 42.059 -0.468 0.000 0.910 54 L HN 0.377 nan 8.230 nan 0.000 0.439 55 Q N -0.166 119.638 119.800 0.007 0.000 2.311 55 Q HA -0.053 4.285 4.340 -0.002 0.000 0.203 55 Q C 1.961 177.971 176.000 0.017 0.000 0.954 55 Q CA 0.835 56.666 55.803 0.047 0.000 0.885 55 Q CB -0.007 28.745 28.738 0.023 0.000 0.963 55 Q HN 0.532 nan 8.270 nan 0.000 0.471 56 G N -0.081 108.718 108.800 -0.002 0.000 2.882 56 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.206 56 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.206 56 G C 1.081 175.982 174.900 0.001 0.000 1.155 56 G CA 0.265 45.366 45.100 0.002 0.000 0.800 56 G HN 0.250 nan 8.290 nan 0.000 0.524 57 I N -1.552 119.020 120.570 0.003 0.000 3.971 57 I HA 0.252 4.421 4.170 -0.002 0.000 0.303 57 I C 1.645 177.775 176.117 0.022 0.000 1.233 57 I CA 0.908 62.211 61.300 0.004 0.000 1.346 57 I CB 0.936 38.928 38.000 -0.015 0.000 1.273 57 I HN 0.244 nan 8.210 nan 0.000 0.448 58 G N 0.132 108.960 108.800 0.046 0.000 3.771 58 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.221 58 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.221 58 G C 0.082 175.054 174.900 0.121 0.000 0.897 58 G CA -0.562 44.575 45.100 0.061 0.000 1.034 58 G HN 0.409 nan 8.290 nan 0.000 0.720 59 H N 1.877 120.953 119.070 0.010 0.000 3.205 59 H HA 0.316 4.871 4.556 -0.002 0.000 0.262 59 H C 0.392 175.740 175.328 0.033 0.000 1.333 59 H CA -0.132 55.940 56.048 0.039 0.000 1.499 59 H CB 0.427 30.210 29.762 0.035 0.000 1.609 59 H HN 0.459 nan 8.280 nan 0.000 0.498 60 Q N 4.236 124.008 119.800 -0.045 0.000 2.402 60 Q HA 0.474 4.813 4.340 -0.002 0.000 0.238 60 Q C 0.065 175.902 176.000 -0.273 0.000 1.126 60 Q CA -0.137 55.587 55.803 -0.131 0.000 0.904 60 Q CB 1.308 30.025 28.738 -0.036 0.000 1.357 60 Q HN 0.778 nan 8.270 nan 0.000 0.491 61 G N 1.712 110.248 108.800 -0.440 0.000 2.591 61 G HA2 0.088 4.047 3.960 -0.002 0.000 0.104 61 G HA3 0.088 4.047 3.960 -0.002 0.000 0.104 61 G C -1.520 173.177 174.900 -0.338 0.000 1.097 61 G CA -0.703 44.168 45.100 -0.382 0.000 1.076 61 G HN 0.456 nan 8.290 nan 0.000 0.485 62 N N -0.287 118.308 118.700 -0.174 0.000 2.242 62 N HA 0.553 5.291 4.740 -0.002 0.000 0.292 62 N C -0.288 175.407 175.510 0.309 0.000 1.125 62 N CA -0.070 52.998 53.050 0.029 0.000 0.783 62 N CB 2.375 40.891 38.487 0.048 0.000 1.558 62 N HN 1.050 nan 8.380 nan 0.000 0.472 63 V N 0.329 120.405 119.914 0.269 0.000 2.387 63 V HA 0.392 4.511 4.120 -0.002 0.000 0.260 63 V C 0.430 176.670 176.094 0.243 0.000 1.054 63 V CA -0.544 61.945 62.300 0.315 0.000 0.967 63 V CB -0.497 31.421 31.823 0.159 0.000 1.036 63 V HN 0.405 nan 8.190 nan 0.000 0.481 64 K N 3.865 124.420 120.400 0.258 0.000 2.447 64 K HA 0.210 4.529 4.320 -0.002 0.000 0.281 64 K C 0.698 177.427 176.600 0.215 0.000 1.031 64 K CA 0.283 56.692 56.287 0.204 0.000 1.019 64 K CB 0.324 32.923 32.500 0.166 0.000 0.918 64 K HN 0.877 nan 8.250 nan 0.000 0.476 65 S N 5.920 121.746 115.700 0.211 0.000 2.885 65 S HA -0.018 4.450 4.470 -0.002 0.000 0.334 65 S C -1.844 172.825 174.600 0.116 0.000 1.224 65 S CA -0.757 57.536 58.200 0.155 0.000 1.080 65 S CB 0.014 63.313 63.200 0.164 0.000 0.801 65 S HN 0.452 nan 8.310 nan 0.000 0.510 66 P HA 0.182 nan 4.420 nan 0.000 0.235 66 P C 0.516 177.735 177.300 -0.135 0.000 1.725 66 P CA -0.065 63.021 63.100 -0.023 0.000 0.894 66 P CB 0.115 31.784 31.700 -0.052 0.000 1.704 67 T N -0.723 113.645 114.554 -0.311 0.000 2.815 67 T HA -0.047 4.302 4.350 -0.002 0.000 0.244 67 T C 1.112 175.556 174.700 -0.425 0.000 1.040 67 T CA 1.192 62.994 62.100 -0.497 0.000 1.176 67 T CB -0.757 67.501 68.868 -1.017 0.000 0.880 67 T HN 0.100 nan 8.240 nan 0.000 0.414 68 Y N 2.746 123.055 120.300 0.016 0.000 2.556 68 Y HA -0.012 4.537 4.550 -0.002 0.000 0.290 68 Y C 1.981 177.875 175.900 -0.009 0.000 1.149 68 Y CA 0.521 58.623 58.100 0.004 0.000 1.329 68 Y CB -1.454 37.009 38.460 0.005 0.000 0.975 68 Y HN 0.321 nan 8.280 nan 0.000 0.561 69 T N -3.661 110.934 114.554 0.068 0.000 2.628 69 T HA 0.510 4.859 4.350 -0.002 0.000 0.223 69 T C 0.582 175.241 174.700 -0.068 0.000 0.959 69 T CA -0.257 61.852 62.100 0.014 0.000 1.113 69 T CB 0.481 69.364 68.868 0.025 0.000 2.140 69 T HN 0.052 nan 8.240 nan 0.000 0.516 70 L N -1.148 119.989 121.223 -0.144 0.000 1.906 70 L HA 0.454 4.793 4.340 -0.002 0.000 0.169 70 L C -1.104 175.411 176.870 -0.592 0.000 1.261 70 L CA 0.158 54.832 54.840 -0.278 0.000 1.110 70 L CB 0.814 42.731 42.059 -0.237 0.000 2.318 70 L HN 0.499 nan 8.230 nan 0.000 0.489 71 V N 0.999 120.549 119.914 -0.608 0.000 2.349 71 V HA 0.464 4.583 4.120 -0.002 0.000 0.284 71 V C -0.592 175.420 176.094 -0.138 0.000 1.014 71 V CA -0.614 61.276 62.300 -0.683 0.000 0.826 71 V CB 1.203 32.609 31.823 -0.696 0.000 1.009 71 V HN 0.157 nan 8.190 nan 0.000 0.431 72 E N 3.404 123.609 120.200 0.009 0.000 2.175 72 E HA 0.573 4.921 4.350 -0.002 0.000 0.278 72 E C -0.462 176.220 176.600 0.137 0.000 0.969 72 E CA -0.461 55.974 56.400 0.059 0.000 0.796 72 E CB 1.293 31.039 29.700 0.077 0.000 1.104 72 E HN 0.886 nan 8.360 nan 0.000 0.395 73 E N 2.049 122.211 120.200 -0.064 0.000 2.320 73 E HA 0.537 4.886 4.350 -0.002 0.000 0.264 73 E C -1.145 175.079 176.600 -0.626 0.000 0.923 73 E CA -0.726 55.663 56.400 -0.018 0.000 0.796 73 E CB 1.260 31.159 29.700 0.332 0.000 1.262 73 E HN 0.285 nan 8.360 nan 0.000 0.428 74 Y N -0.217 119.980 120.300 -0.173 0.000 2.876 74 Y HA 0.600 5.149 4.550 -0.002 0.000 0.317 74 Y C -0.685 175.079 175.900 -0.226 0.000 1.369 74 Y CA -1.360 56.621 58.100 -0.198 0.000 1.101 74 Y CB 1.490 39.801 38.460 -0.248 0.000 1.346 74 Y HN 0.732 nan 8.280 nan 0.000 0.505 75 N N 0.381 119.093 118.700 0.020 0.000 2.648 75 N HA 0.481 5.220 4.740 -0.002 0.000 0.272 75 N C -2.258 173.246 175.510 -0.010 0.000 1.118 75 N CA -0.346 52.680 53.050 -0.041 0.000 0.973 75 N CB 0.649 39.112 38.487 -0.039 0.000 1.565 75 N HN 0.624 nan 8.380 nan 0.000 0.542 76 I N 1.305 121.860 120.570 -0.025 0.000 2.607 76 I HA 0.655 4.824 4.170 -0.002 0.000 0.290 76 I C 0.451 176.562 176.117 -0.009 0.000 1.129 76 I CA -1.302 59.992 61.300 -0.009 0.000 1.042 76 I CB 1.921 39.912 38.000 -0.014 0.000 1.242 76 I HN 0.738 nan 8.210 nan 0.000 0.421 77 A N 4.142 126.962 122.820 -0.001 0.000 2.462 77 A HA 0.019 4.338 4.320 -0.002 0.000 0.294 77 A C 1.322 178.906 177.584 0.000 0.000 1.461 77 A CA 1.178 53.215 52.037 0.000 0.000 0.765 77 A CB -1.816 17.184 19.000 -0.000 0.000 1.071 77 A HN 2.402 nan 8.150 nan 0.000 0.401 78 G N -1.858 106.942 108.800 0.001 0.000 2.171 78 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.238 78 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.238 78 G C -0.174 174.737 174.900 0.018 0.000 1.039 78 G CA 0.945 46.049 45.100 0.007 0.000 0.759 78 G HN 1.378 nan 8.290 nan 0.000 0.501 79 K N -0.638 119.761 120.400 -0.001 0.000 2.550 79 K HA 0.550 4.869 4.320 -0.002 0.000 0.252 79 K C 0.210 176.768 176.600 -0.070 0.000 0.943 79 K CA -1.015 55.262 56.287 -0.017 0.000 0.806 79 K CB 1.044 33.532 32.500 -0.022 0.000 1.289 79 K HN 0.072 nan 8.250 nan 0.000 0.435 80 M N 2.692 122.224 119.600 -0.114 0.000 2.197 80 M HA 0.484 4.963 4.480 -0.002 0.000 0.305 80 M C -0.417 175.628 176.300 -0.424 0.000 1.162 80 M CA -0.211 54.931 55.300 -0.264 0.000 1.099 80 M CB 0.563 32.995 32.600 -0.280 0.000 1.430 80 M HN 0.610 nan 8.290 nan 0.000 0.481 81 I N 1.262 121.418 120.570 -0.690 0.000 2.685 81 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 81 I C -1.945 173.877 176.117 -0.492 0.000 1.292 81 I CA -0.514 60.478 61.300 -0.513 0.000 1.050 81 I CB 2.197 40.076 38.000 -0.203 0.000 1.301 81 I HN 0.521 nan 8.210 nan 0.000 0.425 82 Y N 4.601 125.004 120.300 0.171 0.000 2.329 82 Y HA 0.397 4.946 4.550 -0.002 0.000 0.328 82 Y C 0.098 176.285 175.900 0.479 0.000 0.992 82 Y CA -0.665 57.622 58.100 0.313 0.000 1.151 82 Y CB 0.987 39.658 38.460 0.352 0.000 1.150 82 Y HN 0.464 nan 8.280 nan 0.000 0.450 83 H N 2.699 122.042 119.070 0.454 0.000 2.551 83 H HA 0.445 5.000 4.556 -0.002 0.000 0.358 83 H C -1.503 174.082 175.328 0.429 0.000 1.151 83 H CA -0.352 55.905 56.048 0.348 0.000 1.374 83 H CB 0.803 30.691 29.762 0.210 0.000 1.473 83 H HN 0.547 nan 8.280 nan 0.000 0.574 84 F N 1.996 121.858 119.950 -0.146 0.000 2.562 84 F HA 0.142 4.668 4.527 -0.002 0.000 0.319 84 F C -0.617 175.051 175.800 -0.219 0.000 1.154 84 F CA -0.825 57.101 58.000 -0.123 0.000 0.931 84 F CB 1.771 40.760 39.000 -0.019 0.000 1.198 84 F HN 0.501 nan 8.300 nan 0.000 0.444 85 D N 3.758 124.089 120.400 -0.116 0.000 2.381 85 D HA 0.377 5.016 4.640 -0.002 0.000 0.235 85 D C 0.360 176.719 176.300 0.099 0.000 1.068 85 D CA -0.011 53.994 54.000 0.008 0.000 0.832 85 D CB 1.401 42.179 40.800 -0.036 0.000 1.101 85 D HN 0.507 nan 8.370 nan 0.000 0.515 86 L N 3.355 124.711 121.223 0.222 0.000 2.629 86 L HA 0.049 4.388 4.340 -0.002 0.000 0.230 86 L C 0.926 177.893 176.870 0.161 0.000 1.151 86 L CA -0.038 54.922 54.840 0.200 0.000 0.924 86 L CB -0.051 42.143 42.059 0.224 0.000 1.137 86 L HN 0.536 nan 8.230 nan 0.000 0.457 87 Y N 0.395 120.648 120.300 -0.078 0.000 2.184 87 Y HA -0.128 4.421 4.550 -0.002 0.000 0.290 87 Y C 2.549 178.299 175.900 -0.251 0.000 1.129 87 Y CA 1.353 59.227 58.100 -0.377 0.000 1.144 87 Y CB 0.089 38.256 38.460 -0.488 0.000 0.995 87 Y HN 0.014 nan 8.280 nan 0.000 0.513 88 R N 0.616 121.063 120.500 -0.088 0.000 2.313 88 R HA 0.055 4.394 4.340 -0.002 0.000 0.199 88 R C -0.466 175.772 176.300 -0.102 0.000 0.958 88 R CA 0.007 56.023 56.100 -0.141 0.000 1.047 88 R CB -0.905 29.344 30.300 -0.086 0.000 0.955 88 R HN 0.239 nan 8.270 nan 0.000 0.481 89 L N 0.316 121.498 121.223 -0.068 0.000 2.281 89 L HA 0.238 4.576 4.340 -0.002 0.000 0.285 89 L C 0.817 177.650 176.870 -0.063 0.000 1.074 89 L CA 0.042 54.857 54.840 -0.041 0.000 0.817 89 L CB 1.598 43.658 42.059 0.003 0.000 1.168 89 L HN 0.006 nan 8.230 nan 0.000 0.434 90 A N 2.861 125.644 122.820 -0.061 0.000 1.970 90 A HA 0.166 4.484 4.320 -0.002 0.000 0.204 90 A C 0.403 177.964 177.584 -0.039 0.000 1.325 90 A CA 0.046 52.050 52.037 -0.056 0.000 0.767 90 A CB -0.032 18.929 19.000 -0.065 0.000 0.949 90 A HN 0.631 nan 8.150 nan 0.000 0.481 91 D N 0.156 120.533 120.400 -0.037 0.000 2.295 91 D HA 0.420 5.058 4.640 -0.002 0.000 0.248 91 D C -1.985 174.271 176.300 -0.074 0.000 1.154 91 D CA -1.846 52.127 54.000 -0.044 0.000 0.857 91 D CB 1.494 42.276 40.800 -0.031 0.000 1.117 91 D HN 0.006 nan 8.370 nan 0.000 0.468 92 P HA -0.106 nan 4.420 nan 0.000 0.231 92 P C 1.003 178.149 177.300 -0.257 0.000 1.158 92 P CA 0.502 63.530 63.100 -0.119 0.000 0.763 92 P CB 0.352 32.005 31.700 -0.077 0.000 0.805 93 E N 0.921 120.955 120.200 -0.276 0.000 2.086 93 E HA -0.270 4.079 4.350 -0.002 0.000 0.205 93 E C 1.703 177.496 176.600 -1.344 0.000 1.027 93 E CA 1.586 57.681 56.400 -0.509 0.000 0.830 93 E CB -0.324 29.285 29.700 -0.152 0.000 0.751 93 E HN 0.342 nan 8.360 nan 0.000 0.456 94 E N -0.309 119.476 120.200 -0.691 0.000 2.338 94 E HA -0.159 4.190 4.350 -0.002 0.000 0.197 94 E C 2.107 178.520 176.600 -0.312 0.000 1.007 94 E CA 0.579 56.735 56.400 -0.408 0.000 0.849 94 E CB -0.004 29.696 29.700 -0.000 0.000 0.774 94 E HN 0.380 nan 8.360 nan 0.000 0.506 95 L N 0.529 121.582 121.223 -0.283 0.000 2.156 95 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 95 L C 2.449 179.223 176.870 -0.160 0.000 1.095 95 L CA 0.883 55.660 54.840 -0.104 0.000 0.770 95 L CB -0.232 41.819 42.059 -0.013 0.000 0.914 95 L HN 0.064 nan 8.230 nan 0.000 0.439 96 E N 0.040 120.011 120.200 -0.381 0.000 2.409 96 E HA -0.174 4.174 4.350 -0.002 0.000 0.198 96 E C 1.884 178.510 176.600 0.043 0.000 1.024 96 E CA 0.675 56.943 56.400 -0.220 0.000 0.861 96 E CB 0.168 29.691 29.700 -0.294 0.000 0.788 96 E HN 0.367 nan 8.360 nan 0.000 0.521 97 F N 0.145 120.079 119.950 -0.025 0.000 2.187 97 F HA -0.063 4.463 4.527 -0.002 0.000 0.295 97 F C 2.098 177.817 175.800 -0.135 0.000 1.091 97 F CA 0.798 58.762 58.000 -0.061 0.000 1.308 97 F CB -0.861 38.109 39.000 -0.050 0.000 1.030 97 F HN 0.147 nan 8.300 nan 0.000 0.487 98 M N -0.569 119.018 119.600 -0.021 0.000 2.248 98 M HA 0.352 4.831 4.480 -0.002 0.000 0.265 98 M C 2.305 178.254 176.300 -0.586 0.000 1.079 98 M CA 1.823 56.886 55.300 -0.396 0.000 1.150 98 M CB -1.860 30.459 32.600 -0.467 0.000 1.366 98 M HN -0.049 nan 8.290 nan 0.000 0.433 99 G N 1.878 110.504 108.800 -0.290 0.000 2.517 99 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.222 99 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.222 99 G C 1.449 176.341 174.900 -0.014 0.000 1.109 99 G CA 1.243 46.291 45.100 -0.088 0.000 0.746 99 G HN 0.621 nan 8.290 nan 0.000 0.576 100 I N 0.156 120.710 120.570 -0.027 0.000 3.620 100 I HA 0.100 4.268 4.170 -0.002 0.000 0.305 100 I C 1.442 177.562 176.117 0.006 0.000 1.243 100 I CA 0.198 61.512 61.300 0.024 0.000 1.196 100 I CB -0.032 37.995 38.000 0.046 0.000 1.004 100 I HN 0.041 nan 8.210 nan 0.000 0.487 101 R N 0.744 121.218 120.500 -0.043 0.000 2.577 101 R HA 0.136 4.475 4.340 -0.002 0.000 0.344 101 R C -0.449 176.027 176.300 0.293 0.000 1.037 101 R CA -0.080 56.064 56.100 0.074 0.000 1.102 101 R CB 0.132 30.408 30.300 -0.040 0.000 1.313 101 R HN 0.111 nan 8.270 nan 0.000 0.561 102 D N -0.509 120.035 120.400 0.239 0.000 2.798 102 D HA -0.179 4.460 4.640 -0.002 0.000 0.237 102 D C -0.399 176.052 176.300 0.252 0.000 1.092 102 D CA 0.568 54.700 54.000 0.220 0.000 0.727 102 D CB -1.266 39.632 40.800 0.164 0.000 1.087 102 D HN 0.235 nan 8.370 nan 0.000 0.437 103 Y N -1.471 118.745 120.300 -0.141 0.000 2.442 103 Y HA 0.325 4.874 4.550 -0.002 0.000 0.250 103 Y C 1.499 177.187 175.900 -0.352 0.000 1.113 103 Y CA 0.067 57.951 58.100 -0.360 0.000 1.273 103 Y CB 0.225 38.200 38.460 -0.807 0.000 1.138 103 Y HN 0.152 nan 8.280 nan 0.000 0.522 104 F N -1.299 118.779 119.950 0.215 0.000 2.746 104 F HA 0.209 4.735 4.527 -0.002 0.000 0.313 104 F C 1.199 177.051 175.800 0.086 0.000 1.095 104 F CA -0.611 57.465 58.000 0.127 0.000 1.224 104 F CB -0.159 38.889 39.000 0.080 0.000 1.060 104 F HN -0.139 nan 8.300 nan 0.000 0.584 105 N N -0.075 118.762 118.700 0.229 0.000 2.294 105 N HA 0.008 4.746 4.740 -0.002 0.000 0.275 105 N C 0.314 175.873 175.510 0.081 0.000 1.291 105 N CA 0.263 53.397 53.050 0.140 0.000 0.933 105 N CB 0.069 38.634 38.487 0.129 0.000 1.096 105 N HN -0.131 nan 8.380 nan 0.000 0.525 106 T N 1.639 116.223 114.554 0.050 0.000 2.923 106 T HA -0.128 4.221 4.350 -0.002 0.000 0.320 106 T C -0.464 174.280 174.700 0.073 0.000 1.074 106 T CA 0.796 62.909 62.100 0.023 0.000 1.131 106 T CB -0.263 68.704 68.868 0.165 0.000 1.058 106 T HN 0.436 nan 8.240 nan 0.000 0.535 107 D N 1.390 121.837 120.400 0.078 0.000 2.689 107 D HA -0.134 4.504 4.640 -0.002 0.000 0.237 107 D C -0.413 175.915 176.300 0.046 0.000 1.148 107 D CA 0.839 54.906 54.000 0.111 0.000 0.656 107 D CB -1.180 39.696 40.800 0.125 0.000 1.050 107 D HN 0.323 nan 8.370 nan 0.000 0.426 108 S N -0.048 115.675 115.700 0.037 0.000 2.736 108 S HA 0.585 5.054 4.470 -0.002 0.000 0.285 108 S C -0.100 174.532 174.600 0.054 0.000 1.163 108 S CA -0.673 57.553 58.200 0.043 0.000 1.025 108 S CB 1.121 64.405 63.200 0.140 0.000 1.030 108 S HN 0.199 nan 8.310 nan 0.000 0.486 109 I N 2.727 123.297 120.570 -0.001 0.000 2.405 109 I HA 0.334 4.503 4.170 -0.002 0.000 0.280 109 I C -0.260 175.882 176.117 0.042 0.000 1.027 109 I CA -0.424 60.895 61.300 0.032 0.000 1.161 109 I CB 1.077 39.086 38.000 0.016 0.000 1.300 109 I HN 0.458 nan 8.210 nan 0.000 0.463 110 C N 8.154 127.534 119.300 0.133 0.000 2.281 110 C HA 0.524 4.983 4.460 -0.002 0.000 0.336 110 C C 0.319 175.396 174.990 0.146 0.000 1.217 110 C CA -0.636 58.484 59.018 0.170 0.000 1.730 110 C CB -0.758 27.049 27.740 0.112 0.000 2.338 110 C HN 0.661 nan 8.230 nan 0.000 0.521 111 L N 5.504 126.839 121.223 0.186 0.000 2.298 111 L HA 0.833 5.172 4.340 -0.002 0.000 0.284 111 L C -0.744 176.282 176.870 0.261 0.000 1.013 111 L CA -0.336 54.609 54.840 0.176 0.000 0.824 111 L CB 0.719 42.845 42.059 0.112 0.000 1.221 111 L HN 0.401 nan 8.230 nan 0.000 0.418 112 I N 2.407 123.038 120.570 0.102 0.000 2.603 112 I HA 0.497 4.665 4.170 -0.002 0.000 0.300 112 I C -0.047 176.009 176.117 -0.101 0.000 1.017 112 I CA -0.177 61.127 61.300 0.008 0.000 1.098 112 I CB 2.295 40.154 38.000 -0.235 0.000 1.279 112 I HN 0.729 nan 8.210 nan 0.000 0.437 113 E N 2.847 122.993 120.200 -0.090 0.000 2.339 113 E HA 0.366 4.714 4.350 -0.002 0.000 0.262 113 E C -1.451 175.099 176.600 -0.084 0.000 0.934 113 E CA -0.635 55.649 56.400 -0.194 0.000 0.802 113 E CB 1.276 30.840 29.700 -0.227 0.000 1.275 113 E HN 0.505 nan 8.360 nan 0.000 0.427 114 W N 0.867 122.116 121.300 -0.085 0.000 5.770 114 W HA -0.238 4.421 4.660 -0.002 0.000 0.389 114 W C 1.435 177.929 176.519 -0.042 0.000 1.469 114 W CA 0.627 57.956 57.345 -0.028 0.000 0.975 114 W CB -1.740 27.753 29.460 0.054 0.000 2.622 114 W HN 0.507 nan 8.180 nan 0.000 1.500 115 S N -0.393 115.319 115.700 0.020 0.000 2.559 115 S HA -0.255 4.214 4.470 -0.002 0.000 0.250 115 S C 1.801 176.470 174.600 0.115 0.000 0.977 115 S CA 1.655 59.817 58.200 -0.063 0.000 0.958 115 S CB 0.087 63.191 63.200 -0.159 0.000 0.751 115 S HN 0.432 nan 8.310 nan 0.000 0.534 116 E N 1.830 122.139 120.200 0.182 0.000 2.038 116 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 116 E C 1.891 178.555 176.600 0.106 0.000 1.000 116 E CA 1.445 57.938 56.400 0.155 0.000 0.803 116 E CB -0.433 29.375 29.700 0.181 0.000 0.750 116 E HN 0.555 nan 8.360 nan 0.000 0.448 117 K N 0.197 120.655 120.400 0.097 0.000 2.217 117 K HA 0.018 4.337 4.320 -0.002 0.000 0.202 117 K C 1.486 178.114 176.600 0.047 0.000 1.051 117 K CA 0.931 57.252 56.287 0.056 0.000 0.952 117 K CB -0.232 32.295 32.500 0.045 0.000 0.736 117 K HN 0.129 nan 8.250 nan 0.000 0.453 118 G N 1.741 110.575 108.800 0.056 0.000 3.401 118 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.251 118 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.251 118 G C 0.479 175.421 174.900 0.069 0.000 0.960 118 G CA -0.348 44.779 45.100 0.044 0.000 1.900 118 G HN 0.419 nan 8.290 nan 0.000 0.645 119 Q N -0.650 119.179 119.800 0.049 0.000 2.392 119 Q HA 0.192 4.531 4.340 -0.002 0.000 0.219 119 Q C 1.789 177.795 176.000 0.010 0.000 0.895 119 Q CA 0.643 56.473 55.803 0.046 0.000 0.929 119 Q CB 0.431 29.195 28.738 0.042 0.000 1.077 119 Q HN 0.262 nan 8.270 nan 0.000 0.532 120 G N 1.557 110.352 108.800 -0.008 0.000 2.615 120 G HA2 0.013 3.971 3.960 -0.002 0.000 0.213 120 G HA3 0.013 3.971 3.960 -0.002 0.000 0.213 120 G C 1.352 176.223 174.900 -0.049 0.000 1.215 120 G CA 0.025 45.108 45.100 -0.028 0.000 0.843 120 G HN 0.183 nan 8.290 nan 0.000 0.571 121 I N 0.735 121.272 120.570 -0.056 0.000 2.333 121 I HA 0.224 4.393 4.170 -0.002 0.000 0.246 121 I C 0.877 176.916 176.117 -0.131 0.000 1.106 121 I CA 0.281 61.533 61.300 -0.079 0.000 1.411 121 I CB -0.289 37.680 38.000 -0.051 0.000 1.082 121 I HN -0.035 nan 8.210 nan 0.000 0.420 122 L N 3.466 124.646 121.223 -0.072 0.000 2.615 122 L HA 0.004 4.343 4.340 -0.002 0.000 0.271 122 L C -1.816 175.010 176.870 -0.073 0.000 1.183 122 L CA -1.082 53.720 54.840 -0.064 0.000 0.933 122 L CB 0.023 42.093 42.059 0.019 0.000 1.199 122 L HN 0.029 nan 8.230 nan 0.000 0.487 123 P HA -0.006 nan 4.420 nan 0.000 0.280 123 P C -1.047 176.249 177.300 -0.007 0.000 1.278 123 P CA -0.377 62.647 63.100 -0.127 0.000 0.787 123 P CB 0.372 31.936 31.700 -0.226 0.000 1.163 124 E N -0.483 119.679 120.200 -0.064 0.000 2.191 124 E HA 0.599 4.947 4.350 -0.002 0.000 0.274 124 E C -1.120 175.374 176.600 -0.178 0.000 0.948 124 E CA -1.294 55.025 56.400 -0.134 0.000 0.802 124 E CB 1.342 30.966 29.700 -0.125 0.000 1.137 124 E HN 0.342 nan 8.360 nan 0.000 0.397 125 A N 3.447 126.029 122.820 -0.396 0.000 2.366 125 A HA 0.129 4.447 4.320 -0.002 0.000 0.272 125 A C 0.402 177.888 177.584 -0.164 0.000 1.135 125 A CA -0.589 51.277 52.037 -0.286 0.000 0.804 125 A CB 0.353 19.016 19.000 -0.563 0.000 1.064 125 A HN 0.793 nan 8.150 nan 0.000 0.499 126 D N 1.439 121.803 120.400 -0.061 0.000 2.178 126 D HA -0.079 4.560 4.640 -0.002 0.000 0.201 126 D C 0.011 176.292 176.300 -0.032 0.000 0.980 126 D CA 1.547 55.522 54.000 -0.041 0.000 0.842 126 D CB -0.178 40.613 40.800 -0.016 0.000 0.948 126 D HN 0.463 nan 8.370 nan 0.000 0.472 127 I N 0.738 121.308 120.570 0.000 0.000 2.476 127 I HA 0.171 4.340 4.170 -0.002 0.000 0.281 127 I C -0.800 175.343 176.117 0.042 0.000 1.040 127 I CA -0.583 60.742 61.300 0.040 0.000 1.094 127 I CB 2.140 40.221 38.000 0.136 0.000 1.219 127 I HN -0.257 nan 8.210 nan 0.000 0.450 128 L N 7.098 128.317 121.223 -0.006 0.000 2.283 128 L HA 0.429 4.768 4.340 -0.002 0.000 0.287 128 L C -0.340 176.555 176.870 0.043 0.000 1.073 128 L CA -0.174 54.667 54.840 0.001 0.000 0.822 128 L CB 0.841 42.863 42.059 -0.061 0.000 1.186 128 L HN 0.344 nan 8.230 nan 0.000 0.436 129 V N 4.915 124.867 119.914 0.064 0.000 2.353 129 V HA 0.321 4.440 4.120 -0.002 0.000 0.264 129 V C -0.148 175.942 176.094 -0.008 0.000 1.049 129 V CA -0.509 61.807 62.300 0.028 0.000 0.896 129 V CB 0.842 32.656 31.823 -0.016 0.000 1.025 129 V HN 0.674 nan 8.190 nan 0.000 0.475 130 N N 4.409 123.100 118.700 -0.015 0.000 2.372 130 N HA 0.594 5.333 4.740 -0.002 0.000 0.285 130 N C -0.888 174.596 175.510 -0.043 0.000 1.008 130 N CA -0.346 52.684 53.050 -0.033 0.000 0.880 130 N CB 1.914 40.393 38.487 -0.013 0.000 1.239 130 N HN 0.558 nan 8.380 nan 0.000 0.484 131 I N 1.656 122.186 120.570 -0.066 0.000 2.359 131 I HA 0.230 4.398 4.170 -0.002 0.000 0.284 131 I C -0.227 175.885 176.117 -0.009 0.000 1.018 131 I CA -0.628 60.633 61.300 -0.064 0.000 1.173 131 I CB 0.858 38.784 38.000 -0.123 0.000 1.326 131 I HN 0.276 nan 8.210 nan 0.000 0.462 132 D N 6.300 126.736 120.400 0.061 0.000 2.313 132 D HA 0.290 4.929 4.640 -0.002 0.000 0.247 132 D C -1.124 175.358 176.300 0.303 0.000 1.094 132 D CA 0.461 54.557 54.000 0.160 0.000 0.925 132 D CB 1.890 42.761 40.800 0.118 0.000 1.188 132 D HN 0.378 nan 8.370 nan 0.000 0.430 133 Y N 0.734 121.074 120.300 0.067 0.000 2.314 133 Y HA 0.199 4.748 4.550 -0.002 0.000 0.317 133 Y C -1.755 174.230 175.900 0.142 0.000 1.234 133 Y CA -1.084 57.064 58.100 0.081 0.000 1.111 133 Y CB -0.532 37.943 38.460 0.025 0.000 1.283 133 Y HN 0.337 nan 8.280 nan 0.000 0.418 134 Y N 3.123 123.286 120.300 -0.228 0.000 2.610 134 Y HA 0.280 4.829 4.550 -0.002 0.000 0.234 134 Y C 1.407 177.153 175.900 -0.257 0.000 1.050 134 Y CA 1.689 59.618 58.100 -0.284 0.000 1.381 134 Y CB 0.072 38.459 38.460 -0.122 0.000 1.187 134 Y HN 0.728 nan 8.280 nan 0.000 0.495 135 D N -1.106 119.145 120.400 -0.249 0.000 2.566 135 D HA -0.002 4.637 4.640 -0.002 0.000 0.253 135 D C 0.829 177.053 176.300 -0.127 0.000 0.992 135 D CA 1.405 55.228 54.000 -0.296 0.000 0.940 135 D CB 0.400 41.121 40.800 -0.132 0.000 1.095 135 D HN 0.366 nan 8.370 nan 0.000 0.480 136 D N -0.355 120.036 120.400 -0.016 0.000 2.753 136 D HA 0.239 4.878 4.640 -0.002 0.000 0.291 136 D C 0.632 176.950 176.300 0.030 0.000 1.075 136 D CA 0.142 54.145 54.000 0.005 0.000 0.946 136 D CB 0.453 41.266 40.800 0.022 0.000 1.376 136 D HN 0.129 nan 8.370 nan 0.000 0.482 137 A N 0.710 123.570 122.820 0.066 0.000 2.257 137 A HA 0.748 5.067 4.320 -0.002 0.000 0.290 137 A C -0.040 177.621 177.584 0.129 0.000 1.201 137 A CA -0.077 52.001 52.037 0.069 0.000 0.863 137 A CB 0.705 19.770 19.000 0.108 0.000 1.256 137 A HN 0.022 nan 8.150 nan 0.000 0.506 138 R N -1.278 119.297 120.500 0.125 0.000 2.781 138 R HA 0.519 4.858 4.340 -0.002 0.000 0.269 138 R C -0.977 175.418 176.300 0.160 0.000 1.025 138 R CA -0.748 55.444 56.100 0.154 0.000 0.914 138 R CB 1.330 31.684 30.300 0.089 0.000 1.236 138 R HN 0.732 nan 8.270 nan 0.000 0.465 139 N N 0.210 118.984 118.700 0.124 0.000 2.629 139 N HA 0.663 5.402 4.740 -0.002 0.000 0.279 139 N C -1.487 174.027 175.510 0.006 0.000 1.344 139 N CA -0.580 52.526 53.050 0.093 0.000 0.789 139 N CB 1.853 40.397 38.487 0.094 0.000 1.508 139 N HN 0.484 nan 8.380 nan 0.000 0.516 140 I N 1.008 121.562 120.570 -0.026 0.000 2.715 140 I HA 0.040 4.209 4.170 -0.002 0.000 0.278 140 I C -0.897 175.195 176.117 -0.042 0.000 1.388 140 I CA -0.357 60.902 61.300 -0.068 0.000 1.129 140 I CB 1.787 39.670 38.000 -0.195 0.000 1.422 140 I HN 0.355 nan 8.210 nan 0.000 0.436 141 E N 5.614 125.808 120.200 -0.010 0.000 2.313 141 E HA 0.400 4.749 4.350 -0.002 0.000 0.276 141 E C -0.701 175.913 176.600 0.023 0.000 1.031 141 E CA -0.426 55.980 56.400 0.010 0.000 0.857 141 E CB 1.599 31.305 29.700 0.011 0.000 1.040 141 E HN 0.410 nan 8.360 nan 0.000 0.408 142 L N 6.192 127.441 121.223 0.045 0.000 2.353 142 L HA 0.373 4.711 4.340 -0.002 0.000 0.269 142 L C -0.599 176.285 176.870 0.023 0.000 1.085 142 L CA -0.214 54.668 54.840 0.069 0.000 0.938 142 L CB 0.068 42.168 42.059 0.069 0.000 1.312 142 L HN 0.409 nan 8.230 nan 0.000 0.429 143 I N 1.972 122.553 120.570 0.018 0.000 2.607 143 I HA 0.588 4.757 4.170 -0.002 0.000 0.305 143 I C 0.265 176.373 176.117 -0.015 0.000 0.995 143 I CA -0.600 60.698 61.300 -0.004 0.000 1.148 143 I CB 2.013 40.009 38.000 -0.008 0.000 1.323 143 I HN 0.460 nan 8.210 nan 0.000 0.461 144 A N 4.157 126.960 122.820 -0.028 0.000 2.340 144 A HA 0.429 4.748 4.320 -0.002 0.000 0.297 144 A C 0.121 177.678 177.584 -0.046 0.000 1.195 144 A CA -0.531 51.483 52.037 -0.039 0.000 0.769 144 A CB 1.083 20.058 19.000 -0.041 0.000 1.163 144 A HN 0.852 nan 8.150 nan 0.000 0.472 145 Q N 0.915 120.677 119.800 -0.063 0.000 2.245 145 Q HA 0.019 4.358 4.340 -0.002 0.000 0.201 145 Q C 0.551 176.517 176.000 -0.056 0.000 0.955 145 Q CA 1.421 57.185 55.803 -0.065 0.000 0.870 145 Q CB 0.134 28.818 28.738 -0.090 0.000 0.945 145 Q HN 0.766 nan 8.270 nan 0.000 0.461 146 T N -0.163 114.357 114.554 -0.056 0.000 2.855 146 T HA 0.182 4.531 4.350 -0.002 0.000 0.275 146 T C 0.798 175.476 174.700 -0.038 0.000 1.022 146 T CA -0.739 61.334 62.100 -0.046 0.000 0.977 146 T CB 0.473 69.311 68.868 -0.050 0.000 1.559 146 T HN 0.088 nan 8.240 nan 0.000 0.600 147 N N 0.018 118.699 118.700 -0.032 0.000 2.376 147 N HA 0.011 4.750 4.740 -0.002 0.000 0.177 147 N C 1.683 177.176 175.510 -0.028 0.000 1.024 147 N CA 0.380 53.413 53.050 -0.028 0.000 0.893 147 N CB 0.007 38.480 38.487 -0.022 0.000 0.980 147 N HN 0.207 nan 8.380 nan 0.000 0.439 148 L N 1.055 122.260 121.223 -0.029 0.000 2.240 148 L HA 0.133 4.472 4.340 -0.002 0.000 0.211 148 L C 2.200 179.044 176.870 -0.043 0.000 1.106 148 L CA 0.853 55.675 54.840 -0.030 0.000 0.793 148 L CB -0.365 41.681 42.059 -0.022 0.000 0.927 148 L HN 0.042 nan 8.230 nan 0.000 0.446 149 G N -0.839 107.936 108.800 -0.042 0.000 2.394 149 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.214 149 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.214 149 G C 1.600 176.467 174.900 -0.055 0.000 1.176 149 G CA 0.725 45.796 45.100 -0.049 0.000 0.786 149 G HN 0.252 nan 8.290 nan 0.000 0.533 150 K N 0.443 120.817 120.400 -0.043 0.000 2.089 150 K HA -0.106 4.213 4.320 -0.002 0.000 0.210 150 K C 2.023 178.597 176.600 -0.043 0.000 1.048 150 K CA 1.631 57.895 56.287 -0.038 0.000 0.926 150 K CB -0.074 32.409 32.500 -0.029 0.000 0.714 150 K HN 0.203 nan 8.250 nan 0.000 0.448 151 N N -0.405 118.267 118.700 -0.046 0.000 2.325 151 N HA 0.099 4.837 4.740 -0.002 0.000 0.182 151 N C 1.344 176.810 175.510 -0.073 0.000 1.088 151 N CA 0.261 53.282 53.050 -0.047 0.000 0.879 151 N CB 0.327 38.795 38.487 -0.031 0.000 0.983 151 N HN 0.185 nan 8.380 nan 0.000 0.471 152 I N 0.869 121.377 120.570 -0.104 0.000 2.163 152 I HA -0.211 3.958 4.170 -0.002 0.000 0.240 152 I C 1.719 177.686 176.117 -0.251 0.000 1.081 152 I CA 0.776 61.968 61.300 -0.179 0.000 1.353 152 I CB -0.175 37.696 38.000 -0.215 0.000 1.054 152 I HN -0.028 nan 8.210 nan 0.000 0.407 153 I N 1.036 121.472 120.570 -0.222 0.000 2.053 153 I HA -0.322 3.846 4.170 -0.002 0.000 0.236 153 I C 2.702 178.741 176.117 -0.130 0.000 1.038 153 I CA 1.472 62.629 61.300 -0.239 0.000 1.304 153 I CB -1.726 36.200 38.000 -0.123 0.000 1.023 153 I HN 0.123 nan 8.210 nan 0.000 0.395 154 S N 0.614 116.278 115.700 -0.059 0.000 2.448 154 S HA -0.263 4.206 4.470 -0.002 0.000 0.247 154 S C 1.947 176.559 174.600 0.019 0.000 1.033 154 S CA 1.321 59.516 58.200 -0.008 0.000 1.003 154 S CB -0.534 62.658 63.200 -0.012 0.000 0.786 154 S HN 0.611 nan 8.310 nan 0.000 0.495 155 A N -0.515 122.302 122.820 -0.004 0.000 2.216 155 A HA 0.093 4.411 4.320 -0.002 0.000 0.214 155 A C 0.968 178.652 177.584 0.167 0.000 1.160 155 A CA 0.629 52.688 52.037 0.036 0.000 0.725 155 A CB -0.370 18.615 19.000 -0.024 0.000 0.784 155 A HN 0.436 nan 8.150 nan 0.000 0.472 156 F N 0.543 120.462 119.950 -0.052 0.000 2.798 156 F HA 0.337 4.863 4.527 -0.001 0.000 0.291 156 F C 0.532 176.331 175.800 -0.002 0.000 1.174 156 F CA -0.875 57.106 58.000 -0.031 0.000 1.392 156 F CB -0.499 38.502 39.000 0.001 0.000 0.966 156 F HN 0.010 nan 8.300 nan 0.000 0.509 157 S N 0.000 115.770 115.700 0.117 0.000 2.498 157 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 157 S CA 0.000 58.238 58.200 0.063 0.000 1.107 157 S CB 0.000 63.242 63.200 0.071 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517