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 2ekm_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKIDVIRVEI PEGTNVIIGQ SHFIKTVEDL YETLASSSPH LKFGIAFCEA DATA SEQUENCE SGKRLIRWDG NDEELIKLAQ QTALKIGAGH TFVIYIKNGF PINVLNRIKN DATA SEQUENCE VEEVVRIFAA TANPLQVLVA ETDQGRGVIG VVDGYTPLGI ETEADIKERK DATA SEQUENCE ELLRKFGYKR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.087 176.094 -0.012 0.000 1.182 3 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 3 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 4 K N 4.893 125.284 120.400 -0.014 0.000 2.118 4 K HA 0.771 5.092 4.320 0.002 0.000 0.267 4 K C -1.090 175.498 176.600 -0.020 0.000 0.991 4 K CA -0.585 55.693 56.287 -0.015 0.000 0.916 4 K CB 1.292 33.783 32.500 -0.014 0.000 1.041 4 K HN 0.661 nan 8.250 nan 0.000 0.455 5 I N 3.351 123.909 120.570 -0.021 0.000 2.436 5 I HA 0.203 4.374 4.170 0.002 0.000 0.289 5 I C -0.845 175.256 176.117 -0.028 0.000 1.010 5 I CA -0.933 60.350 61.300 -0.028 0.000 1.098 5 I CB 1.903 39.886 38.000 -0.028 0.000 1.266 5 I HN 0.571 nan 8.210 nan 0.000 0.434 6 D N 5.367 125.747 120.400 -0.034 0.000 2.198 6 D HA 0.423 5.064 4.640 0.002 0.000 0.247 6 D C -0.593 175.684 176.300 -0.037 0.000 1.010 6 D CA -0.258 53.724 54.000 -0.031 0.000 0.880 6 D CB 2.870 43.652 40.800 -0.030 0.000 1.209 6 D HN 0.026 nan 8.370 nan 0.000 0.451 7 V N 3.162 123.058 119.914 -0.030 0.000 2.313 7 V HA 0.262 4.383 4.120 0.002 0.000 0.278 7 V C -0.080 175.997 176.094 -0.028 0.000 1.017 7 V CA -0.749 61.531 62.300 -0.032 0.000 0.823 7 V CB 0.971 32.780 31.823 -0.023 0.000 1.010 7 V HN 0.359 nan 8.190 nan 0.000 0.443 8 I N 4.841 125.390 120.570 -0.035 0.000 2.315 8 I HA 0.418 4.590 4.170 0.002 0.000 0.291 8 I C 0.381 176.487 176.117 -0.019 0.000 1.006 8 I CA -0.612 60.673 61.300 -0.025 0.000 1.265 8 I CB 1.373 39.355 38.000 -0.030 0.000 1.387 8 I HN 0.578 nan 8.210 nan 0.000 0.475 9 R N 6.090 126.586 120.500 -0.006 0.000 2.267 9 R HA 0.377 4.718 4.340 0.002 0.000 0.319 9 R C -1.317 174.994 176.300 0.017 0.000 1.067 9 R CA -0.178 55.923 56.100 0.002 0.000 0.936 9 R CB 0.479 30.784 30.300 0.008 0.000 1.006 9 R HN 0.393 nan 8.270 nan 0.000 0.452 10 V N 5.500 125.427 119.914 0.022 0.000 2.383 10 V HA 0.199 4.321 4.120 0.002 0.000 0.275 10 V C 0.328 176.473 176.094 0.085 0.000 1.036 10 V CA -0.646 61.688 62.300 0.058 0.000 0.889 10 V CB 1.101 32.947 31.823 0.040 0.000 0.985 10 V HN 0.815 nan 8.190 nan 0.000 0.459 11 E N 5.633 125.902 120.200 0.116 0.000 2.290 11 E HA 0.344 4.695 4.350 0.002 0.000 0.277 11 E C -0.919 175.797 176.600 0.193 0.000 1.035 11 E CA -0.290 56.174 56.400 0.107 0.000 0.873 11 E CB 0.647 30.380 29.700 0.054 0.000 1.029 11 E HN 0.659 nan 8.360 nan 0.000 0.419 12 I N 7.066 127.727 120.570 0.152 0.000 2.537 12 I HA 0.255 4.426 4.170 0.002 0.000 0.276 12 I C -2.201 173.992 176.117 0.127 0.000 1.063 12 I CA -2.164 59.255 61.300 0.199 0.000 1.144 12 I CB 1.405 39.489 38.000 0.140 0.000 1.252 12 I HN 0.431 nan 8.210 nan 0.000 0.480 13 P HA 0.016 nan 4.420 nan 0.000 0.269 13 P C -0.021 177.325 177.300 0.077 0.000 1.209 13 P CA -0.266 62.871 63.100 0.062 0.000 0.776 13 P CB 0.575 32.289 31.700 0.024 0.000 0.876 14 E N 1.247 121.484 120.200 0.063 0.000 2.502 14 E HA 0.081 4.432 4.350 0.002 0.000 0.261 14 E C 1.042 177.686 176.600 0.074 0.000 0.974 14 E CA 1.066 57.508 56.400 0.069 0.000 0.936 14 E CB -0.426 29.308 29.700 0.057 0.000 0.926 14 E HN 0.753 nan 8.360 nan 0.000 0.459 15 G N 3.060 111.916 108.800 0.092 0.000 2.241 15 G HA2 -0.287 3.674 3.960 0.002 0.000 0.244 15 G HA3 -0.287 3.674 3.960 0.002 0.000 0.244 15 G C 0.349 175.307 174.900 0.096 0.000 0.998 15 G CA 0.478 45.632 45.100 0.091 0.000 0.621 15 G HN 0.850 nan 8.290 nan 0.000 0.519 16 T N -1.495 113.130 114.554 0.117 0.000 2.948 16 T HA 0.709 5.060 4.350 0.002 0.000 0.285 16 T C -0.452 174.343 174.700 0.158 0.000 1.019 16 T CA -0.547 61.643 62.100 0.149 0.000 1.013 16 T CB 2.456 71.454 68.868 0.215 0.000 1.117 16 T HN 0.215 nan 8.240 nan 0.000 0.533 17 N N -0.307 118.484 118.700 0.151 0.000 2.229 17 N HA 0.569 5.311 4.740 0.002 0.000 0.298 17 N C -1.836 173.675 175.510 0.002 0.000 1.114 17 N CA -0.479 52.628 53.050 0.095 0.000 0.776 17 N CB 2.710 41.266 38.487 0.114 0.000 1.501 17 N HN 0.549 nan 8.380 nan 0.000 0.474 18 V N 2.782 122.625 119.914 -0.118 0.000 2.680 18 V HA 0.628 4.750 4.120 0.002 0.000 0.309 18 V C -0.936 175.048 176.094 -0.184 0.000 1.052 18 V CA -0.544 61.538 62.300 -0.364 0.000 0.908 18 V CB 1.692 33.148 31.823 -0.611 0.000 1.001 18 V HN 0.512 nan 8.190 nan 0.000 0.431 19 I N 7.091 127.569 120.570 -0.154 0.000 2.447 19 I HA 0.514 4.686 4.170 0.002 0.000 0.287 19 I C -0.819 175.264 176.117 -0.057 0.000 1.023 19 I CA -0.339 60.935 61.300 -0.043 0.000 1.083 19 I CB 1.853 39.885 38.000 0.053 0.000 1.245 19 I HN 0.419 nan 8.210 nan 0.000 0.434 20 I N 5.045 125.550 120.570 -0.110 0.000 2.509 20 I HA 0.772 4.943 4.170 0.002 0.000 0.293 20 I C 0.388 176.271 176.117 -0.390 0.000 1.020 20 I CA -0.301 60.877 61.300 -0.204 0.000 1.088 20 I CB 2.064 40.032 38.000 -0.053 0.000 1.267 20 I HN 0.700 nan 8.210 nan 0.000 0.430 21 G N 4.102 112.275 108.800 -1.045 0.000 2.815 21 G HA2 0.505 4.466 3.960 0.002 0.000 0.305 21 G HA3 0.505 4.466 3.960 0.002 0.000 0.305 21 G C -1.999 172.375 174.900 -0.878 0.000 1.277 21 G CA -0.354 44.026 45.100 -1.201 0.000 0.795 21 G HN 0.503 nan 8.290 nan 0.000 0.528 22 Q N -0.660 118.860 119.800 -0.467 0.000 2.372 22 Q HA 0.650 4.992 4.340 0.002 0.000 0.273 22 Q C -0.962 175.262 176.000 0.374 0.000 1.078 22 Q CA -0.615 55.236 55.803 0.080 0.000 0.806 22 Q CB 2.229 30.976 28.738 0.014 0.000 1.332 22 Q HN 0.683 nan 8.270 nan 0.000 0.435 23 S N 1.378 117.363 115.700 0.477 0.000 2.903 23 S HA 0.705 5.177 4.470 0.002 0.000 0.314 23 S C -1.881 172.814 174.600 0.159 0.000 1.177 23 S CA -0.294 58.095 58.200 0.316 0.000 0.859 23 S CB 1.109 64.414 63.200 0.176 0.000 1.265 23 S HN 0.867 nan 8.310 nan 0.000 0.584 24 H N -0.886 118.085 119.070 -0.166 0.000 3.037 24 H HA 0.695 5.253 4.556 0.003 0.000 0.336 24 H C -1.041 174.262 175.328 -0.043 0.000 1.323 24 H CA -0.566 55.250 56.048 -0.387 0.000 1.159 24 H CB 0.225 29.903 29.762 -0.141 0.000 1.882 24 H HN 0.740 nan 8.280 nan 0.000 0.535 25 F N 1.130 120.951 119.950 -0.215 0.000 2.135 25 F HA -0.217 4.312 4.527 0.003 0.000 0.500 25 F C 0.303 175.986 175.800 -0.196 0.000 1.270 25 F CA 0.058 57.951 58.000 -0.178 0.000 1.604 25 F CB -0.427 38.320 39.000 -0.422 0.000 2.638 25 F HN 0.805 nan 8.300 nan 0.000 0.715 26 I N 4.206 124.529 120.570 -0.412 0.000 2.567 26 I HA -0.182 3.989 4.170 0.002 0.000 0.257 26 I C 2.299 178.012 176.117 -0.673 0.000 1.184 26 I CA 2.195 63.252 61.300 -0.404 0.000 1.451 26 I CB -0.641 37.187 38.000 -0.286 0.000 1.089 26 I HN 0.580 nan 8.210 nan 0.000 0.441 27 K N -0.474 119.287 120.400 -1.064 0.000 2.519 27 K HA -0.136 4.185 4.320 0.002 0.000 0.196 27 K C 1.796 178.101 176.600 -0.491 0.000 1.041 27 K CA 1.271 57.151 56.287 -0.677 0.000 0.954 27 K CB -0.091 32.072 32.500 -0.561 0.000 0.774 27 K HN 0.351 nan 8.250 nan 0.000 0.480 28 T N 0.288 114.457 114.554 -0.641 0.000 2.665 28 T HA -0.170 4.181 4.350 0.002 0.000 0.268 28 T C 1.722 176.126 174.700 -0.494 0.000 1.035 28 T CA 1.731 63.423 62.100 -0.679 0.000 1.151 28 T CB -0.183 67.947 68.868 -1.230 0.000 0.862 28 T HN 0.020 nan 8.240 nan 0.000 0.438 29 V N 1.561 121.219 119.914 -0.427 0.000 2.233 29 V HA -0.209 3.913 4.120 0.002 0.000 0.247 29 V C 2.493 178.524 176.094 -0.105 0.000 1.050 29 V CA 1.851 64.038 62.300 -0.187 0.000 1.010 29 V CB -0.645 31.114 31.823 -0.108 0.000 0.637 29 V HN 0.562 nan 8.190 nan 0.000 0.444 30 E N -0.149 119.967 120.200 -0.140 0.000 2.110 30 E HA -0.231 4.121 4.350 0.002 0.000 0.193 30 E C 1.952 178.538 176.600 -0.025 0.000 0.988 30 E CA 1.424 57.789 56.400 -0.057 0.000 0.804 30 E CB -0.235 29.401 29.700 -0.106 0.000 0.745 30 E HN 0.609 nan 8.360 nan 0.000 0.458 31 D N 0.739 121.065 120.400 -0.124 0.000 2.117 31 D HA -0.088 4.554 4.640 0.002 0.000 0.198 31 D C 2.007 178.216 176.300 -0.152 0.000 0.982 31 D CA 0.693 54.614 54.000 -0.133 0.000 0.828 31 D CB -0.093 40.597 40.800 -0.183 0.000 0.967 31 D HN 0.097 nan 8.370 nan 0.000 0.464 32 L N -0.454 120.656 121.223 -0.188 0.000 2.056 32 L HA -0.169 4.172 4.340 0.002 0.000 0.207 32 L C 2.328 179.085 176.870 -0.187 0.000 1.078 32 L CA 0.916 55.622 54.840 -0.223 0.000 0.749 32 L CB -0.460 41.446 42.059 -0.255 0.000 0.901 32 L HN 0.104 nan 8.230 nan 0.000 0.433 33 Y N 1.187 121.412 120.300 -0.126 0.000 2.128 33 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 33 Y C 2.466 178.323 175.900 -0.072 0.000 1.154 33 Y CA 1.892 59.985 58.100 -0.012 0.000 1.149 33 Y CB -0.148 38.369 38.460 0.095 0.000 0.976 33 Y HN 0.173 nan 8.280 nan 0.000 0.505 34 E N -1.009 119.161 120.200 -0.050 0.000 2.051 34 E HA -0.235 4.117 4.350 0.002 0.000 0.192 34 E C 2.234 178.702 176.600 -0.220 0.000 0.991 34 E CA 1.760 58.097 56.400 -0.104 0.000 0.799 34 E CB -0.397 29.305 29.700 0.003 0.000 0.748 34 E HN 0.402 nan 8.360 nan 0.000 0.449 35 T N 0.472 114.892 114.554 -0.225 0.000 2.867 35 T HA -0.057 4.294 4.350 0.002 0.000 0.268 35 T C 1.790 176.306 174.700 -0.308 0.000 1.057 35 T CA 0.636 62.603 62.100 -0.222 0.000 1.136 35 T CB -0.033 68.721 68.868 -0.190 0.000 0.874 35 T HN 0.031 nan 8.240 nan 0.000 0.466 36 L N 0.391 121.308 121.223 -0.510 0.000 2.072 36 L HA 0.109 4.450 4.340 0.002 0.000 0.205 36 L C 3.095 179.626 176.870 -0.564 0.000 1.079 36 L CA 1.115 55.519 54.840 -0.727 0.000 0.752 36 L CB -0.651 40.507 42.059 -1.502 0.000 0.906 36 L HN 0.233 nan 8.230 nan 0.000 0.436 37 A N 0.246 122.750 122.820 -0.527 0.000 1.940 37 A HA -0.203 4.118 4.320 0.002 0.000 0.219 37 A C 2.322 179.834 177.584 -0.119 0.000 1.176 37 A CA 2.060 53.984 52.037 -0.187 0.000 0.631 37 A CB -0.612 18.184 19.000 -0.339 0.000 0.814 37 A HN 0.511 nan 8.150 nan 0.000 0.446 38 S N -0.243 115.367 115.700 -0.149 0.000 2.634 38 S HA 0.071 4.542 4.470 0.002 0.000 0.221 38 S C 1.489 176.037 174.600 -0.087 0.000 0.952 38 S CA 0.732 58.876 58.200 -0.094 0.000 0.930 38 S CB -0.298 62.854 63.200 -0.080 0.000 0.780 38 S HN 0.774 nan 8.310 nan 0.000 0.498 39 S N 0.515 116.151 115.700 -0.106 0.000 2.458 39 S HA 0.275 4.746 4.470 0.002 0.000 0.223 39 S C 0.607 175.181 174.600 -0.043 0.000 1.019 39 S CA 0.305 58.458 58.200 -0.078 0.000 0.937 39 S CB -0.137 63.001 63.200 -0.102 0.000 0.788 39 S HN 0.605 nan 8.310 nan 0.000 0.511 40 S N 0.707 116.383 115.700 -0.040 0.000 2.580 40 S HA 0.424 4.895 4.470 0.002 0.000 0.281 40 S C -2.849 171.716 174.600 -0.059 0.000 1.129 40 S CA -0.797 57.384 58.200 -0.032 0.000 0.862 40 S CB 1.598 64.805 63.200 0.012 0.000 1.090 40 S HN 0.045 nan 8.310 nan 0.000 0.451 41 P HA 0.165 nan 4.420 nan 0.000 0.245 41 P C 0.267 177.376 177.300 -0.318 0.000 1.212 41 P CA 0.579 63.518 63.100 -0.269 0.000 0.774 41 P CB -0.106 31.359 31.700 -0.391 0.000 0.999 42 H N -1.363 117.725 119.070 0.029 0.000 2.986 42 H HA 0.216 4.772 4.556 0.000 0.000 0.267 42 H C 0.731 176.077 175.328 0.030 0.000 1.072 42 H CA -0.808 55.252 56.048 0.020 0.000 1.202 42 H CB 0.159 29.926 29.762 0.008 0.000 1.535 42 H HN 0.101 nan 8.280 nan 0.000 0.522 43 L N 2.762 124.079 121.223 0.156 0.000 2.490 43 L HA 0.129 4.470 4.340 0.002 0.000 0.274 43 L C -0.109 176.885 176.870 0.207 0.000 1.201 43 L CA 0.127 55.066 54.840 0.165 0.000 0.869 43 L CB 0.413 42.574 42.059 0.171 0.000 1.123 43 L HN -0.206 nan 8.230 nan 0.000 0.484 44 K N 6.364 126.854 120.400 0.149 0.000 2.182 44 K HA 0.571 4.892 4.320 0.002 0.000 0.262 44 K C -0.943 175.756 176.600 0.165 0.000 0.957 44 K CA -0.201 56.112 56.287 0.043 0.000 0.842 44 K CB 1.565 34.071 32.500 0.010 0.000 1.099 44 K HN 0.570 nan 8.250 nan 0.000 0.438 45 F N -2.095 117.894 119.950 0.065 0.000 2.668 45 F HA 0.747 5.277 4.527 0.005 0.000 0.309 45 F C -0.424 175.460 175.800 0.141 0.000 1.117 45 F CA -1.317 56.741 58.000 0.096 0.000 0.951 45 F CB 1.614 40.652 39.000 0.063 0.000 1.323 45 F HN 0.421 nan 8.300 nan 0.000 0.451 46 G N 1.502 110.545 108.800 0.405 0.000 2.662 46 G HA2 0.707 4.668 3.960 0.002 0.000 0.302 46 G HA3 0.707 4.668 3.960 0.002 0.000 0.302 46 G C -1.966 173.188 174.900 0.423 0.000 1.389 46 G CA -0.949 44.355 45.100 0.340 0.000 0.998 46 G HN 0.782 nan 8.290 nan 0.000 0.502 47 I N 1.034 121.858 120.570 0.424 0.000 2.545 47 I HA 0.697 4.868 4.170 0.002 0.000 0.292 47 I C 0.096 176.457 176.117 0.406 0.000 1.040 47 I CA -0.930 60.605 61.300 0.391 0.000 1.068 47 I CB 2.442 40.650 38.000 0.346 0.000 1.251 47 I HN 0.628 nan 8.210 nan 0.000 0.424 48 A N 5.509 128.567 122.820 0.397 0.000 2.393 48 A HA 0.843 5.165 4.320 0.002 0.000 0.306 48 A C -1.642 176.217 177.584 0.459 0.000 1.050 48 A CA -0.398 51.881 52.037 0.403 0.000 0.724 48 A CB 1.509 20.700 19.000 0.318 0.000 1.248 48 A HN 0.567 nan 8.150 nan 0.000 0.424 49 F N 1.936 122.033 119.950 0.246 0.000 2.561 49 F HA 0.515 5.043 4.527 0.002 0.000 0.313 49 F C -0.771 175.152 175.800 0.205 0.000 1.126 49 F CA -1.124 57.014 58.000 0.229 0.000 0.918 49 F CB 1.562 40.657 39.000 0.158 0.000 1.199 49 F HN 0.536 nan 8.300 nan 0.000 0.444 50 C N 5.760 124.756 119.300 -0.506 0.000 2.218 50 C HA 0.228 4.689 4.460 0.002 0.000 0.353 50 C C 0.477 175.060 174.990 -0.678 0.000 1.070 50 C CA -0.614 58.147 59.018 -0.429 0.000 1.497 50 C CB -1.502 26.133 27.740 -0.174 0.000 1.951 50 C HN 0.811 nan 8.230 nan 0.000 0.493 51 E N 1.895 121.808 120.200 -0.477 0.000 2.480 51 E HA 0.179 4.530 4.350 0.002 0.000 0.258 51 E C 0.766 177.281 176.600 -0.142 0.000 0.984 51 E CA 0.049 56.329 56.400 -0.200 0.000 0.930 51 E CB 0.570 30.275 29.700 0.009 0.000 0.936 51 E HN 0.786 nan 8.360 nan 0.000 0.466 52 A N 3.895 126.624 122.820 -0.153 0.000 2.387 52 A HA 0.164 4.485 4.320 0.002 0.000 0.234 52 A C 0.087 177.601 177.584 -0.117 0.000 1.253 52 A CA 0.388 52.295 52.037 -0.217 0.000 0.894 52 A CB 0.079 18.783 19.000 -0.494 0.000 0.963 52 A HN 0.578 nan 8.150 nan 0.000 0.508 53 S N -3.491 112.188 115.700 -0.035 0.000 2.705 53 S HA 0.755 5.227 4.470 0.002 0.000 0.280 53 S C 0.760 175.376 174.600 0.027 0.000 1.174 53 S CA 0.143 58.344 58.200 0.003 0.000 0.823 53 S CB 0.735 63.955 63.200 0.033 0.000 1.162 53 S HN 1.906 nan 8.310 nan 0.000 0.487 54 G N 1.765 110.584 108.800 0.031 0.000 2.622 54 G HA2 -0.342 3.620 3.960 0.002 0.000 0.307 54 G HA3 -0.342 3.620 3.960 0.002 0.000 0.307 54 G C 0.464 175.378 174.900 0.024 0.000 1.226 54 G CA 0.672 45.792 45.100 0.034 0.000 0.997 54 G HN 0.909 nan 8.290 nan 0.000 0.551 55 K N 1.219 121.636 120.400 0.028 0.000 2.439 55 K HA 0.142 4.463 4.320 0.002 0.000 0.197 55 K C 1.096 177.707 176.600 0.019 0.000 1.041 55 K CA 0.627 56.928 56.287 0.023 0.000 0.970 55 K CB -0.028 32.488 32.500 0.026 0.000 0.773 55 K HN 0.510 nan 8.250 nan 0.000 0.479 56 R N 0.873 121.381 120.500 0.013 0.000 3.322 56 R HA -0.175 4.166 4.340 0.002 0.000 0.253 56 R C -0.841 175.462 176.300 0.005 0.000 0.987 56 R CA 0.251 56.348 56.100 -0.004 0.000 0.666 56 R CB -2.165 28.128 30.300 -0.012 0.000 1.072 56 R HN 0.187 nan 8.270 nan 0.000 0.447 57 L N 0.815 122.052 121.223 0.024 0.000 2.343 57 L HA 0.415 4.756 4.340 0.002 0.000 0.275 57 L C 1.010 177.921 176.870 0.067 0.000 1.056 57 L CA -1.138 53.732 54.840 0.051 0.000 0.804 57 L CB 0.964 43.063 42.059 0.066 0.000 1.203 57 L HN 0.018 nan 8.230 nan 0.000 0.440 58 I N 3.754 124.391 120.570 0.111 0.000 2.505 58 I HA 0.090 4.262 4.170 0.002 0.000 0.287 58 I C 0.332 176.617 176.117 0.280 0.000 1.104 58 I CA 0.034 61.434 61.300 0.166 0.000 1.387 58 I CB 0.107 38.217 38.000 0.184 0.000 1.404 58 I HN 0.488 nan 8.210 nan 0.000 0.528 59 R N 7.899 128.554 120.500 0.258 0.000 2.404 59 R HA 0.504 4.845 4.340 0.002 0.000 0.291 59 R C -0.376 176.108 176.300 0.306 0.000 1.025 59 R CA -0.316 55.904 56.100 0.201 0.000 0.991 59 R CB 1.911 32.338 30.300 0.212 0.000 1.053 59 R HN 0.705 nan 8.270 nan 0.000 0.479 60 W N 0.691 122.057 121.300 0.111 0.000 3.075 60 W HA 0.647 5.306 4.660 -0.001 0.000 0.334 60 W C -1.170 175.396 176.519 0.078 0.000 1.243 60 W CA -0.652 56.762 57.345 0.116 0.000 1.170 60 W CB 1.392 30.915 29.460 0.106 0.000 1.452 60 W HN 0.388 nan 8.180 nan 0.000 0.572 61 D N -1.203 119.465 120.400 0.446 0.000 2.738 61 D HA 0.549 5.190 4.640 0.002 0.000 0.308 61 D C -0.492 176.078 176.300 0.450 0.000 1.311 61 D CA 0.731 54.917 54.000 0.309 0.000 0.799 61 D CB 1.650 42.482 40.800 0.054 0.000 1.332 61 D HN 0.950 nan 8.370 nan 0.000 0.441 62 G N 0.157 109.195 108.800 0.398 0.000 2.356 62 G HA2 0.239 4.200 3.960 0.002 0.000 0.288 62 G HA3 0.239 4.200 3.960 0.002 0.000 0.288 62 G C -0.944 173.944 174.900 -0.019 0.000 1.302 62 G CA 0.163 45.406 45.100 0.239 0.000 0.887 62 G HN 0.584 nan 8.290 nan 0.000 0.521 63 N N -0.318 118.127 118.700 -0.425 0.000 2.241 63 N HA 0.243 4.984 4.740 0.002 0.000 0.238 63 N C -0.705 174.695 175.510 -0.185 0.000 1.244 63 N CA 0.129 53.019 53.050 -0.266 0.000 0.880 63 N CB 1.349 39.611 38.487 -0.374 0.000 1.179 63 N HN 0.548 nan 8.380 nan 0.000 0.513 64 D N 0.418 120.732 120.400 -0.145 0.000 2.602 64 D HA 0.068 4.709 4.640 0.002 0.000 0.245 64 D C -0.017 176.253 176.300 -0.051 0.000 1.325 64 D CA -0.172 53.779 54.000 -0.082 0.000 0.952 64 D CB 2.076 42.830 40.800 -0.076 0.000 1.317 64 D HN 0.115 nan 8.370 nan 0.000 0.577 65 E N 2.445 122.616 120.200 -0.048 0.000 2.070 65 E HA -0.215 4.136 4.350 0.002 0.000 0.197 65 E C 1.031 177.572 176.600 -0.098 0.000 1.004 65 E CA 1.517 57.875 56.400 -0.070 0.000 0.805 65 E CB 0.400 30.064 29.700 -0.061 0.000 0.744 65 E HN 0.559 nan 8.360 nan 0.000 0.451 66 E N 0.076 120.225 120.200 -0.084 0.000 2.106 66 E HA -0.159 4.192 4.350 0.002 0.000 0.192 66 E C 2.257 178.779 176.600 -0.130 0.000 0.984 66 E CA 0.805 57.143 56.400 -0.103 0.000 0.806 66 E CB -0.011 29.641 29.700 -0.081 0.000 0.750 66 E HN 0.351 nan 8.360 nan 0.000 0.458 67 L N 0.632 121.806 121.223 -0.083 0.000 2.156 67 L HA -0.123 4.218 4.340 0.002 0.000 0.208 67 L C 2.403 179.252 176.870 -0.036 0.000 1.095 67 L CA 0.695 55.502 54.840 -0.057 0.000 0.770 67 L CB -0.305 41.794 42.059 0.067 0.000 0.914 67 L HN 0.158 nan 8.230 nan 0.000 0.439 68 I N -0.024 120.528 120.570 -0.030 0.000 2.179 68 I HA -0.299 3.872 4.170 0.002 0.000 0.242 68 I C 2.553 178.586 176.117 -0.140 0.000 1.088 68 I CA 1.417 62.700 61.300 -0.027 0.000 1.357 68 I CB -0.241 37.709 38.000 -0.083 0.000 1.051 68 I HN 0.208 nan 8.210 nan 0.000 0.409 69 K N 0.666 120.944 120.400 -0.204 0.000 2.057 69 K HA -0.156 4.165 4.320 0.002 0.000 0.207 69 K C 2.117 178.598 176.600 -0.198 0.000 1.049 69 K CA 1.298 57.454 56.287 -0.218 0.000 0.931 69 K CB -0.212 32.171 32.500 -0.196 0.000 0.714 69 K HN 0.280 nan 8.250 nan 0.000 0.440 70 L N 0.450 121.496 121.223 -0.295 0.000 2.017 70 L HA -0.218 4.123 4.340 0.002 0.000 0.208 70 L C 2.615 179.342 176.870 -0.238 0.000 1.073 70 L CA 1.269 55.806 54.840 -0.505 0.000 0.745 70 L CB -0.619 40.721 42.059 -1.199 0.000 0.894 70 L HN 0.221 nan 8.230 nan 0.000 0.432 71 A N -0.500 122.326 122.820 0.010 0.000 1.908 71 A HA -0.272 4.049 4.320 0.002 0.000 0.218 71 A C 2.211 179.917 177.584 0.203 0.000 1.181 71 A CA 1.745 54.005 52.037 0.371 0.000 0.627 71 A CB -0.526 18.706 19.000 0.388 0.000 0.818 71 A HN 0.486 nan 8.150 nan 0.000 0.445 72 Q N -0.730 119.111 119.800 0.068 0.000 2.050 72 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 72 Q C 2.384 178.403 176.000 0.031 0.000 0.980 72 Q CA 1.928 57.747 55.803 0.026 0.000 0.840 72 Q CB -0.247 28.422 28.738 -0.115 0.000 0.898 72 Q HN 0.800 nan 8.270 nan 0.000 0.424 73 Q N -0.312 119.487 119.800 -0.002 0.000 2.030 73 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 73 Q C 2.200 178.230 176.000 0.050 0.000 0.986 73 Q CA 1.869 57.674 55.803 0.004 0.000 0.843 73 Q CB -0.190 28.530 28.738 -0.031 0.000 0.904 73 Q HN 0.322 nan 8.270 nan 0.000 0.420 74 T N 0.837 115.457 114.554 0.109 0.000 2.746 74 T HA -0.171 4.180 4.350 0.002 0.000 0.267 74 T C 1.894 176.655 174.700 0.103 0.000 1.039 74 T CA 1.219 63.402 62.100 0.139 0.000 1.142 74 T CB -0.339 68.689 68.868 0.267 0.000 0.866 74 T HN 0.420 nan 8.240 nan 0.000 0.444 75 A N 0.977 123.869 122.820 0.120 0.000 1.933 75 A HA 0.033 4.354 4.320 0.002 0.000 0.218 75 A C 2.289 179.908 177.584 0.058 0.000 1.175 75 A CA 1.136 53.232 52.037 0.099 0.000 0.628 75 A CB -0.759 18.321 19.000 0.134 0.000 0.814 75 A HN 0.472 nan 8.150 nan 0.000 0.444 76 L N -0.943 120.309 121.223 0.049 0.000 2.056 76 L HA -0.169 4.172 4.340 0.002 0.000 0.207 76 L C 2.553 179.432 176.870 0.016 0.000 1.078 76 L CA 1.570 56.427 54.840 0.027 0.000 0.749 76 L CB -0.326 41.744 42.059 0.019 0.000 0.901 76 L HN 0.345 nan 8.230 nan 0.000 0.433 77 K N 0.065 120.477 120.400 0.020 0.000 2.097 77 K HA -0.113 4.208 4.320 0.002 0.000 0.205 77 K C 2.011 178.611 176.600 -0.000 0.000 1.050 77 K CA 1.213 57.506 56.287 0.010 0.000 0.938 77 K CB -0.087 32.422 32.500 0.016 0.000 0.718 77 K HN 0.245 nan 8.250 nan 0.000 0.442 78 I N 0.224 120.795 120.570 0.002 0.000 2.286 78 I HA -0.106 4.066 4.170 0.002 0.000 0.245 78 I C 1.374 177.480 176.117 -0.019 0.000 1.104 78 I CA 0.967 62.256 61.300 -0.019 0.000 1.397 78 I CB -0.535 37.453 38.000 -0.020 0.000 1.072 78 I HN 0.406 nan 8.210 nan 0.000 0.417 79 G N 1.549 110.346 108.800 -0.005 0.000 2.258 79 G HA2 -0.241 3.720 3.960 0.002 0.000 0.274 79 G HA3 -0.241 3.720 3.960 0.002 0.000 0.274 79 G C 0.206 175.095 174.900 -0.017 0.000 1.021 79 G CA 0.348 45.442 45.100 -0.009 0.000 0.798 79 G HN 0.636 nan 8.290 nan 0.000 0.507 80 A N 0.019 122.831 122.820 -0.014 0.000 2.288 80 A HA 0.831 5.152 4.320 0.002 0.000 0.320 80 A C 1.002 178.586 177.584 -0.000 0.000 1.217 80 A CA 0.449 52.480 52.037 -0.011 0.000 0.840 80 A CB 0.932 19.923 19.000 -0.014 0.000 1.179 80 A HN 1.778 nan 8.150 nan 0.000 0.504 81 G N 0.978 109.762 108.800 -0.027 0.000 2.287 81 G HA2 0.312 4.273 3.960 0.002 0.000 0.235 81 G HA3 0.312 4.273 3.960 0.002 0.000 0.235 81 G C 0.435 175.361 174.900 0.044 0.000 1.258 81 G CA 0.642 45.699 45.100 -0.072 0.000 0.884 81 G HN 1.165 nan 8.290 nan 0.000 0.518 82 H N -0.702 118.315 119.070 -0.088 0.000 3.211 82 H HA -0.156 4.401 4.556 0.002 0.000 0.240 82 H C 1.014 176.470 175.328 0.214 0.000 1.148 82 H CA 1.005 57.077 56.048 0.039 0.000 1.160 82 H CB -2.148 27.750 29.762 0.228 0.000 1.232 82 H HN 0.607 nan 8.280 nan 0.000 0.321 83 T N 1.750 116.435 114.554 0.218 0.000 2.869 83 T HA 0.462 4.813 4.350 0.002 0.000 0.295 83 T C 0.467 175.367 174.700 0.333 0.000 0.987 83 T CA -0.170 62.072 62.100 0.237 0.000 1.109 83 T CB 0.639 69.588 68.868 0.136 0.000 0.932 83 T HN 0.296 nan 8.240 nan 0.000 0.518 84 F N 0.966 121.097 119.950 0.302 0.000 2.546 84 F HA 0.863 5.391 4.527 0.002 0.000 0.320 84 F C -1.251 174.670 175.800 0.201 0.000 1.076 84 F CA -1.475 56.709 58.000 0.307 0.000 0.928 84 F CB 0.994 40.182 39.000 0.313 0.000 1.189 84 F HN 0.242 nan 8.300 nan 0.000 0.465 85 V N 4.543 124.709 119.914 0.420 0.000 2.638 85 V HA 0.522 4.643 4.120 0.002 0.000 0.306 85 V C -0.425 175.856 176.094 0.312 0.000 1.052 85 V CA -0.737 61.711 62.300 0.247 0.000 0.885 85 V CB 1.819 33.760 31.823 0.196 0.000 0.999 85 V HN 0.802 nan 8.190 nan 0.000 0.424 86 I N 4.348 125.032 120.570 0.191 0.000 2.498 86 I HA 0.515 4.686 4.170 0.002 0.000 0.290 86 I C -1.432 174.700 176.117 0.025 0.000 1.032 86 I CA -0.648 60.770 61.300 0.196 0.000 1.073 86 I CB 2.164 40.278 38.000 0.191 0.000 1.251 86 I HN 0.492 nan 8.210 nan 0.000 0.426 87 Y N 6.327 126.731 120.300 0.174 0.000 2.364 87 Y HA 0.672 5.224 4.550 0.002 0.000 0.340 87 Y C 0.013 176.006 175.900 0.154 0.000 0.975 87 Y CA -0.742 57.438 58.100 0.135 0.000 1.089 87 Y CB 1.944 40.468 38.460 0.106 0.000 1.192 87 Y HN 0.348 nan 8.280 nan 0.000 0.454 88 I N 0.217 120.937 120.570 0.250 0.000 2.828 88 I HA 0.757 4.928 4.170 0.002 0.000 0.302 88 I C -1.451 174.744 176.117 0.130 0.000 1.101 88 I CA -1.099 60.319 61.300 0.196 0.000 1.031 88 I CB 2.706 40.788 38.000 0.136 0.000 1.231 88 I HN 0.484 nan 8.210 nan 0.000 0.427 89 K N 2.841 123.290 120.400 0.081 0.000 2.536 89 K HA 0.337 4.658 4.320 0.002 0.000 0.269 89 K C -0.411 176.163 176.600 -0.043 0.000 0.965 89 K CA -0.757 55.538 56.287 0.013 0.000 0.860 89 K CB 1.704 34.225 32.500 0.036 0.000 1.423 89 K HN 0.850 nan 8.250 nan 0.000 0.438 90 N N -0.365 118.264 118.700 -0.118 0.000 2.754 90 N HA -0.164 4.577 4.740 0.002 0.000 0.248 90 N C -1.107 174.277 175.510 -0.209 0.000 1.093 90 N CA 1.530 54.495 53.050 -0.141 0.000 0.699 90 N CB -0.950 37.510 38.487 -0.046 0.000 1.016 90 N HN 0.887 nan 8.380 nan 0.000 0.552 91 G N -2.003 106.540 108.800 -0.429 0.000 2.356 91 G HA2 0.515 4.477 3.960 0.002 0.000 0.294 91 G HA3 0.515 4.477 3.960 0.002 0.000 0.294 91 G C -1.626 172.886 174.900 -0.646 0.000 1.423 91 G CA -0.794 44.041 45.100 -0.442 0.000 0.806 91 G HN 0.115 nan 8.290 nan 0.000 0.527 92 F N -0.815 119.185 119.950 0.084 0.000 2.603 92 F HA 0.599 5.128 4.527 0.004 0.000 0.317 92 F C -1.630 174.188 175.800 0.031 0.000 1.066 92 F CA -2.142 55.894 58.000 0.060 0.000 0.941 92 F CB 2.127 41.166 39.000 0.064 0.000 1.291 92 F HN 0.245 nan 8.300 nan 0.000 0.472 93 P HA -0.201 nan 4.420 nan 0.000 0.216 93 P C 1.789 179.133 177.300 0.072 0.000 1.154 93 P CA 1.908 65.070 63.100 0.102 0.000 0.865 93 P CB -0.026 31.715 31.700 0.069 0.000 0.789 94 I N -3.993 116.619 120.570 0.071 0.000 2.700 94 I HA -0.170 4.001 4.170 0.002 0.000 0.261 94 I C 1.383 177.533 176.117 0.055 0.000 1.219 94 I CA 1.568 62.882 61.300 0.024 0.000 1.463 94 I CB -0.812 37.161 38.000 -0.046 0.000 1.092 94 I HN -0.130 nan 8.210 nan 0.000 0.452 95 N N 1.679 120.441 118.700 0.104 0.000 2.270 95 N HA -0.075 4.666 4.740 0.002 0.000 0.181 95 N C 1.723 177.251 175.510 0.030 0.000 1.016 95 N CA 2.025 55.128 53.050 0.088 0.000 0.870 95 N CB 0.075 38.626 38.487 0.107 0.000 0.979 95 N HN 0.623 nan 8.380 nan 0.000 0.431 96 V N -3.184 116.739 119.914 0.014 0.000 3.398 96 V HA 0.258 4.379 4.120 0.002 0.000 0.298 96 V C 1.713 177.791 176.094 -0.026 0.000 1.496 96 V CA -0.149 62.134 62.300 -0.027 0.000 1.044 96 V CB -0.191 31.592 31.823 -0.066 0.000 0.880 96 V HN -0.110 nan 8.190 nan 0.000 0.443 97 L N 2.284 123.504 121.223 -0.004 0.000 2.012 97 L HA -0.063 4.278 4.340 0.002 0.000 0.210 97 L C 2.329 179.191 176.870 -0.013 0.000 1.073 97 L CA 2.183 57.022 54.840 -0.002 0.000 0.748 97 L CB -1.077 40.983 42.059 0.002 0.000 0.891 97 L HN 0.393 nan 8.230 nan 0.000 0.431 98 N N -0.520 118.170 118.700 -0.017 0.000 2.223 98 N HA -0.140 4.601 4.740 0.002 0.000 0.185 98 N C 1.933 177.422 175.510 -0.035 0.000 1.016 98 N CA 1.031 54.067 53.050 -0.022 0.000 0.863 98 N CB -0.184 38.292 38.487 -0.018 0.000 0.983 98 N HN 0.371 nan 8.380 nan 0.000 0.429 99 R N 0.434 120.906 120.500 -0.047 0.000 2.081 99 R HA 0.040 4.381 4.340 0.002 0.000 0.235 99 R C 2.211 178.459 176.300 -0.085 0.000 1.131 99 R CA 0.875 56.933 56.100 -0.070 0.000 0.960 99 R CB -0.280 29.965 30.300 -0.092 0.000 0.856 99 R HN 0.241 nan 8.270 nan 0.000 0.436 100 I N 0.986 121.508 120.570 -0.081 0.000 2.226 100 I HA -0.290 3.881 4.170 0.002 0.000 0.245 100 I C 2.028 178.107 176.117 -0.064 0.000 1.100 100 I CA 1.451 62.695 61.300 -0.093 0.000 1.374 100 I CB -0.219 37.757 38.000 -0.040 0.000 1.057 100 I HN 0.115 nan 8.210 nan 0.000 0.413 101 K N 0.833 121.216 120.400 -0.028 0.000 2.152 101 K HA -0.158 4.163 4.320 0.002 0.000 0.206 101 K C 1.462 178.044 176.600 -0.031 0.000 1.048 101 K CA 1.642 57.918 56.287 -0.017 0.000 0.933 101 K CB -0.366 32.125 32.500 -0.014 0.000 0.721 101 K HN 0.486 nan 8.250 nan 0.000 0.447 102 N N 0.455 119.129 118.700 -0.044 0.000 2.461 102 N HA -0.006 4.736 4.740 0.002 0.000 0.188 102 N C -0.501 174.973 175.510 -0.059 0.000 1.134 102 N CA -0.299 52.724 53.050 -0.045 0.000 0.878 102 N CB 0.428 38.889 38.487 -0.044 0.000 0.972 102 N HN -0.118 nan 8.380 nan 0.000 0.456 103 V N 2.985 122.847 119.914 -0.087 0.000 2.485 103 V HA -0.069 4.053 4.120 0.002 0.000 0.287 103 V C 1.497 177.542 176.094 -0.081 0.000 1.022 103 V CA 0.179 62.411 62.300 -0.114 0.000 1.067 103 V CB 0.731 32.440 31.823 -0.191 0.000 0.967 103 V HN 0.397 nan 8.190 nan 0.000 0.479 104 E N 3.016 123.180 120.200 -0.060 0.000 2.273 104 E HA -0.278 4.073 4.350 0.002 0.000 0.198 104 E C 1.162 177.770 176.600 0.015 0.000 1.002 104 E CA 1.665 58.054 56.400 -0.017 0.000 0.828 104 E CB 0.104 29.800 29.700 -0.008 0.000 0.747 104 E HN 0.822 nan 8.360 nan 0.000 0.491 105 E N 0.764 120.924 120.200 -0.066 0.000 2.250 105 E HA 0.062 4.413 4.350 0.002 0.000 0.192 105 E C 0.109 176.730 176.600 0.035 0.000 0.986 105 E CA 0.145 56.477 56.400 -0.113 0.000 0.849 105 E CB 0.498 29.995 29.700 -0.337 0.000 0.797 105 E HN 0.005 nan 8.360 nan 0.000 0.482 106 V N 1.736 121.627 119.914 -0.038 0.000 2.540 106 V HA -0.090 4.031 4.120 0.002 0.000 0.297 106 V C 1.233 177.382 176.094 0.092 0.000 1.024 106 V CA 0.255 62.574 62.300 0.032 0.000 1.105 106 V CB 1.182 32.987 31.823 -0.031 0.000 0.938 106 V HN 0.052 nan 8.190 nan 0.000 0.482 107 V N 5.498 125.487 119.914 0.125 0.000 2.575 107 V HA 0.160 4.281 4.120 0.002 0.000 0.242 107 V C 0.742 176.833 176.094 -0.005 0.000 1.045 107 V CA 1.437 63.773 62.300 0.061 0.000 1.065 107 V CB -0.327 31.537 31.823 0.069 0.000 0.717 107 V HN 1.073 nan 8.190 nan 0.000 0.467 108 R N -0.920 119.551 120.500 -0.049 0.000 2.774 108 R HA 0.560 4.902 4.340 0.002 0.000 0.279 108 R C -1.955 174.168 176.300 -0.296 0.000 1.022 108 R CA -0.894 55.108 56.100 -0.163 0.000 0.855 108 R CB 1.133 31.291 30.300 -0.237 0.000 1.279 108 R HN 0.045 nan 8.270 nan 0.000 0.485 109 I N 1.274 121.663 120.570 -0.301 0.000 2.465 109 I HA 0.350 4.521 4.170 0.002 0.000 0.291 109 I C -0.127 175.786 176.117 -0.341 0.000 1.014 109 I CA -0.836 60.272 61.300 -0.320 0.000 1.093 109 I CB 1.691 39.642 38.000 -0.081 0.000 1.267 109 I HN 0.549 nan 8.210 nan 0.000 0.431 110 F N 3.706 123.585 119.950 -0.118 0.000 2.446 110 F HA 0.430 4.958 4.527 0.002 0.000 0.292 110 F C 1.108 176.859 175.800 -0.081 0.000 1.096 110 F CA -0.003 57.940 58.000 -0.094 0.000 1.438 110 F CB 0.103 39.034 39.000 -0.114 0.000 1.107 110 F HN 0.507 nan 8.300 nan 0.000 0.546 111 A N -0.663 122.202 122.820 0.076 0.000 2.599 111 A HA 0.808 5.129 4.320 0.002 0.000 0.294 111 A C -1.641 175.937 177.584 -0.011 0.000 1.055 111 A CA -0.198 51.852 52.037 0.022 0.000 0.683 111 A CB 0.521 19.529 19.000 0.013 0.000 1.278 111 A HN 0.266 nan 8.150 nan 0.000 0.412 112 A N 0.760 123.571 122.820 -0.014 0.000 2.530 112 A HA 0.866 5.187 4.320 0.002 0.000 0.279 112 A C -0.490 177.085 177.584 -0.016 0.000 1.109 112 A CA 0.304 52.333 52.037 -0.014 0.000 0.763 112 A CB 1.090 20.089 19.000 -0.002 0.000 1.257 112 A HN 2.133 nan 8.150 nan 0.000 0.424 113 T N 0.113 114.656 114.554 -0.019 0.000 2.733 113 T HA 0.609 4.961 4.350 0.002 0.000 0.312 113 T C -0.006 174.696 174.700 0.003 0.000 1.590 113 T CA 0.667 62.759 62.100 -0.013 0.000 1.005 113 T CB 1.313 70.162 68.868 -0.032 0.000 1.528 113 T HN 1.635 nan 8.240 nan 0.000 0.496 114 A N 1.510 124.339 122.820 0.015 0.000 2.508 114 A HA 0.452 4.773 4.320 0.002 0.000 0.250 114 A C 0.501 178.099 177.584 0.024 0.000 1.208 114 A CA -0.197 51.865 52.037 0.042 0.000 0.960 114 A CB -0.301 18.743 19.000 0.073 0.000 1.099 114 A HN 0.748 nan 8.150 nan 0.000 0.542 115 N N 1.291 119.985 118.700 -0.010 0.000 2.467 115 N HA 0.349 5.090 4.740 0.002 0.000 0.262 115 N C -2.797 172.677 175.510 -0.061 0.000 1.234 115 N CA -1.339 51.688 53.050 -0.039 0.000 0.952 115 N CB 0.326 38.763 38.487 -0.084 0.000 1.158 115 N HN -0.010 nan 8.380 nan 0.000 0.463 116 P HA -0.045 nan 4.420 nan 0.000 0.261 116 P C -1.160 176.063 177.300 -0.129 0.000 1.183 116 P CA 0.332 63.377 63.100 -0.092 0.000 0.761 116 P CB 0.411 32.040 31.700 -0.118 0.000 0.785 117 L N 3.830 125.010 121.223 -0.072 0.000 2.408 117 L HA 0.430 4.771 4.340 0.002 0.000 0.268 117 L C -0.919 175.919 176.870 -0.054 0.000 0.986 117 L CA -0.260 54.536 54.840 -0.073 0.000 0.820 117 L CB 2.059 44.086 42.059 -0.053 0.000 1.303 117 L HN 0.278 nan 8.230 nan 0.000 0.411 118 Q N 3.184 122.945 119.800 -0.064 0.000 2.353 118 Q HA 0.679 5.020 4.340 0.002 0.000 0.268 118 Q C -1.504 174.456 176.000 -0.067 0.000 1.045 118 Q CA -0.918 54.853 55.803 -0.054 0.000 0.811 118 Q CB 2.920 31.628 28.738 -0.050 0.000 1.305 118 Q HN 0.510 nan 8.270 nan 0.000 0.447 119 V N 3.837 123.709 119.914 -0.071 0.000 2.398 119 V HA 0.361 4.482 4.120 0.002 0.000 0.286 119 V C -0.371 175.657 176.094 -0.110 0.000 1.026 119 V CA -0.672 61.563 62.300 -0.108 0.000 0.868 119 V CB 1.255 33.010 31.823 -0.115 0.000 0.982 119 V HN 0.624 nan 8.190 nan 0.000 0.443 120 L N 5.793 126.935 121.223 -0.133 0.000 2.260 120 L HA 0.532 4.873 4.340 0.002 0.000 0.289 120 L C -0.535 176.251 176.870 -0.139 0.000 1.057 120 L CA -0.406 54.366 54.840 -0.113 0.000 0.811 120 L CB 1.254 43.254 42.059 -0.098 0.000 1.184 120 L HN 0.359 nan 8.230 nan 0.000 0.429 121 V N 2.840 122.691 119.914 -0.103 0.000 2.409 121 V HA 0.593 4.714 4.120 0.002 0.000 0.291 121 V C 0.362 176.415 176.094 -0.069 0.000 1.020 121 V CA -0.632 61.608 62.300 -0.100 0.000 0.848 121 V CB 1.585 33.358 31.823 -0.083 0.000 0.990 121 V HN 0.844 nan 8.190 nan 0.000 0.430 122 A N 3.890 126.670 122.820 -0.065 0.000 2.310 122 A HA 0.733 5.054 4.320 0.002 0.000 0.299 122 A C -0.186 177.377 177.584 -0.035 0.000 1.147 122 A CA -0.390 51.621 52.037 -0.044 0.000 0.818 122 A CB 0.746 19.723 19.000 -0.038 0.000 1.096 122 A HN 0.876 nan 8.150 nan 0.000 0.495 123 E N 0.698 120.882 120.200 -0.027 0.000 2.222 123 E HA 0.583 4.935 4.350 0.002 0.000 0.267 123 E C -0.170 176.420 176.600 -0.016 0.000 0.884 123 E CA -0.425 55.962 56.400 -0.022 0.000 0.764 123 E CB 1.548 31.236 29.700 -0.020 0.000 1.169 123 E HN 0.840 nan 8.360 nan 0.000 0.413 124 T N -0.272 114.274 114.554 -0.014 0.000 2.724 124 T HA 0.192 4.544 4.350 0.002 0.000 0.274 124 T C 0.924 175.619 174.700 -0.009 0.000 0.984 124 T CA -0.196 61.897 62.100 -0.010 0.000 1.024 124 T CB 0.789 69.652 68.868 -0.008 0.000 1.320 124 T HN 0.511 nan 8.240 nan 0.000 0.555 125 D N -0.289 120.106 120.400 -0.007 0.000 2.144 125 D HA -0.235 4.406 4.640 0.002 0.000 0.199 125 D C 1.653 177.949 176.300 -0.008 0.000 0.984 125 D CA 1.311 55.307 54.000 -0.007 0.000 0.834 125 D CB -0.259 40.538 40.800 -0.005 0.000 0.955 125 D HN 0.690 nan 8.370 nan 0.000 0.465 126 Q N 0.916 120.711 119.800 -0.008 0.000 2.062 126 Q HA 0.129 4.470 4.340 0.002 0.000 0.196 126 Q C 0.976 176.967 176.000 -0.014 0.000 0.967 126 Q CA 1.526 57.323 55.803 -0.010 0.000 0.832 126 Q CB 0.275 29.007 28.738 -0.009 0.000 0.899 126 Q HN 0.403 nan 8.270 nan 0.000 0.442 127 G N -0.735 108.056 108.800 -0.015 0.000 2.485 127 G HA2 0.307 4.269 3.960 0.002 0.000 0.182 127 G HA3 0.307 4.269 3.960 0.002 0.000 0.182 127 G C -1.441 173.448 174.900 -0.019 0.000 1.172 127 G CA -0.941 44.148 45.100 -0.018 0.000 0.996 127 G HN 0.133 nan 8.290 nan 0.000 0.496 128 R N -0.706 119.781 120.500 -0.022 0.000 2.740 128 R HA 0.665 5.007 4.340 0.002 0.000 0.282 128 R C -0.403 175.883 176.300 -0.024 0.000 0.969 128 R CA -0.245 55.839 56.100 -0.026 0.000 0.918 128 R CB 2.272 32.554 30.300 -0.030 0.000 1.175 128 R HN 0.880 nan 8.270 nan 0.000 0.464 129 G N 0.696 109.475 108.800 -0.034 0.000 2.682 129 G HA2 0.446 4.407 3.960 0.002 0.000 0.300 129 G HA3 0.446 4.407 3.960 0.002 0.000 0.300 129 G C -1.195 173.648 174.900 -0.096 0.000 1.391 129 G CA -0.506 44.574 45.100 -0.033 0.000 0.990 129 G HN 0.320 nan 8.290 nan 0.000 0.501 130 V N 2.627 122.438 119.914 -0.171 0.000 2.455 130 V HA 0.184 4.306 4.120 0.002 0.000 0.273 130 V C 1.365 177.251 176.094 -0.348 0.000 1.045 130 V CA -0.072 61.988 62.300 -0.401 0.000 0.976 130 V CB 0.934 32.192 31.823 -0.941 0.000 0.993 130 V HN 0.744 nan 8.190 nan 0.000 0.475 131 I N 1.826 122.242 120.570 -0.256 0.000 4.057 131 I HA 0.729 4.900 4.170 0.002 0.000 0.334 131 I C 0.741 176.776 176.117 -0.137 0.000 1.308 131 I CA 0.358 61.572 61.300 -0.143 0.000 1.125 131 I CB 0.425 38.377 38.000 -0.081 0.000 1.034 131 I HN 0.686 nan 8.210 nan 0.000 0.401 132 G N 1.037 109.698 108.800 -0.231 0.000 2.343 132 G HA2 0.411 4.372 3.960 0.002 0.000 0.289 132 G HA3 0.411 4.372 3.960 0.002 0.000 0.289 132 G C -1.417 173.387 174.900 -0.160 0.000 1.295 132 G CA -0.054 44.959 45.100 -0.145 0.000 0.869 132 G HN 0.596 nan 8.290 nan 0.000 0.522 133 V N -3.265 116.598 119.914 -0.085 0.000 3.147 133 V HA 0.885 5.006 4.120 0.002 0.000 0.306 133 V C -0.807 175.252 176.094 -0.058 0.000 1.209 133 V CA -1.069 61.184 62.300 -0.078 0.000 1.023 133 V CB 1.718 33.507 31.823 -0.058 0.000 1.059 133 V HN 1.250 nan 8.190 nan 0.000 0.435 134 V N 2.402 122.276 119.914 -0.066 0.000 2.275 134 V HA 0.440 4.561 4.120 0.002 0.000 0.272 134 V C -0.615 175.420 176.094 -0.098 0.000 1.028 134 V CA 0.031 62.288 62.300 -0.071 0.000 0.810 134 V CB 0.793 32.576 31.823 -0.067 0.000 1.043 134 V HN 0.996 nan 8.190 nan 0.000 0.453 135 D N 4.284 124.628 120.400 -0.093 0.000 2.428 135 D HA 0.537 5.178 4.640 0.002 0.000 0.221 135 D C 0.721 176.924 176.300 -0.162 0.000 1.123 135 D CA 1.484 55.418 54.000 -0.110 0.000 0.869 135 D CB 1.193 41.952 40.800 -0.068 0.000 1.032 135 D HN 0.792 nan 8.370 nan 0.000 0.506 136 G N 2.685 111.315 108.800 -0.283 0.000 2.562 136 G HA2 -0.261 3.700 3.960 0.002 0.000 0.250 136 G HA3 -0.261 3.700 3.960 0.002 0.000 0.250 136 G C -0.719 173.833 174.900 -0.581 0.000 1.269 136 G CA -0.136 44.685 45.100 -0.466 0.000 0.919 136 G HN 0.453 nan 8.290 nan 0.000 0.574 137 Y N 0.243 120.541 120.300 -0.004 0.000 2.631 137 Y HA 0.653 5.204 4.550 0.002 0.000 0.328 137 Y C 1.348 177.245 175.900 -0.005 0.000 1.118 137 Y CA -0.085 58.012 58.100 -0.004 0.000 1.206 137 Y CB 0.933 39.392 38.460 -0.003 0.000 1.337 137 Y HN 0.920 nan 8.280 nan 0.000 0.515 138 T N 0.197 114.860 114.554 0.182 0.000 2.899 138 T HA 0.350 4.701 4.350 0.002 0.000 0.295 138 T C -2.338 172.408 174.700 0.076 0.000 1.033 138 T CA -1.529 60.625 62.100 0.091 0.000 1.084 138 T CB 0.488 69.397 68.868 0.068 0.000 0.979 138 T HN 0.396 nan 8.240 nan 0.000 0.532 139 P HA 0.214 nan 4.420 nan 0.000 0.271 139 P C -0.024 177.290 177.300 0.023 0.000 1.216 139 P CA -0.369 62.750 63.100 0.032 0.000 0.771 139 P CB 0.764 32.476 31.700 0.020 0.000 0.864 140 L N 1.247 122.481 121.223 0.018 0.000 2.640 140 L HA 0.397 4.738 4.340 0.002 0.000 0.230 140 L C 1.198 178.070 176.870 0.005 0.000 1.123 140 L CA 0.225 55.070 54.840 0.008 0.000 0.900 140 L CB 0.064 42.124 42.059 0.001 0.000 1.146 140 L HN 0.716 nan 8.230 nan 0.000 0.484 141 G N 0.014 108.818 108.800 0.006 0.000 2.327 141 G HA2 0.272 4.233 3.960 0.002 0.000 0.291 141 G HA3 0.272 4.233 3.960 0.002 0.000 0.291 141 G C -1.687 173.215 174.900 0.004 0.000 1.290 141 G CA -0.780 44.322 45.100 0.004 0.000 0.857 141 G HN -0.121 nan 8.290 nan 0.000 0.520 142 I N 1.426 121.997 120.570 0.002 0.000 2.433 142 I HA 0.320 4.491 4.170 0.002 0.000 0.292 142 I C 0.644 176.762 176.117 0.001 0.000 1.001 142 I CA -0.762 60.539 61.300 0.002 0.000 1.119 142 I CB 1.847 39.848 38.000 0.001 0.000 1.289 142 I HN 0.811 nan 8.210 nan 0.000 0.438 143 E N 4.565 124.765 120.200 0.001 0.000 2.415 143 E HA 0.192 4.543 4.350 0.002 0.000 0.262 143 E C -0.324 176.277 176.600 0.001 0.000 1.038 143 E CA -0.532 55.869 56.400 0.001 0.000 0.921 143 E CB 0.882 30.581 29.700 -0.001 0.000 0.950 143 E HN 0.651 nan 8.360 nan 0.000 0.438 144 T N 0.264 114.819 114.554 0.002 0.000 2.884 144 T HA 0.170 4.521 4.350 0.002 0.000 0.277 144 T C 0.959 175.661 174.700 0.003 0.000 0.976 144 T CA -0.792 61.309 62.100 0.002 0.000 0.956 144 T CB 1.296 70.166 68.868 0.003 0.000 1.113 144 T HN 0.515 nan 8.240 nan 0.000 0.554 145 E N 0.332 120.534 120.200 0.003 0.000 2.118 145 E HA -0.117 4.235 4.350 0.002 0.000 0.195 145 E C 2.407 179.010 176.600 0.005 0.000 0.992 145 E CA 1.564 57.967 56.400 0.004 0.000 0.804 145 E CB -0.940 28.762 29.700 0.004 0.000 0.741 145 E HN 0.786 nan 8.360 nan 0.000 0.458 146 A N 1.871 124.694 122.820 0.005 0.000 1.877 146 A HA -0.211 4.110 4.320 0.002 0.000 0.216 146 A C 1.879 179.468 177.584 0.008 0.000 1.186 146 A CA 1.844 53.885 52.037 0.007 0.000 0.620 146 A CB -0.415 18.589 19.000 0.006 0.000 0.822 146 A HN 0.103 nan 8.150 nan 0.000 0.443 147 D N 0.085 120.489 120.400 0.006 0.000 2.117 147 D HA -0.136 4.506 4.640 0.002 0.000 0.197 147 D C 1.915 178.218 176.300 0.006 0.000 0.987 147 D CA 1.311 55.315 54.000 0.006 0.000 0.829 147 D CB -0.383 40.419 40.800 0.003 0.000 0.961 147 D HN 0.533 nan 8.370 nan 0.000 0.460 148 I N 0.986 121.559 120.570 0.005 0.000 2.163 148 I HA -0.284 3.887 4.170 0.002 0.000 0.243 148 I C 2.523 178.645 176.117 0.009 0.000 1.085 148 I CA 1.140 62.443 61.300 0.005 0.000 1.347 148 I CB -0.236 37.767 38.000 0.004 0.000 1.044 148 I HN -0.028 nan 8.210 nan 0.000 0.408 149 K N 1.061 121.467 120.400 0.011 0.000 2.097 149 K HA -0.259 4.062 4.320 0.002 0.000 0.206 149 K C 2.082 178.693 176.600 0.019 0.000 1.049 149 K CA 1.747 58.042 56.287 0.014 0.000 0.933 149 K CB -0.047 32.461 32.500 0.013 0.000 0.717 149 K HN 0.308 nan 8.250 nan 0.000 0.442 150 E N 0.600 120.811 120.200 0.018 0.000 2.072 150 E HA -0.192 4.159 4.350 0.002 0.000 0.190 150 E C 2.045 178.662 176.600 0.028 0.000 0.982 150 E CA 0.990 57.405 56.400 0.025 0.000 0.803 150 E CB 0.042 29.755 29.700 0.022 0.000 0.755 150 E HN 0.408 nan 8.360 nan 0.000 0.453 151 R N 0.519 121.029 120.500 0.016 0.000 2.148 151 R HA -0.069 4.272 4.340 0.002 0.000 0.227 151 R C 2.004 178.316 176.300 0.021 0.000 1.103 151 R CA 1.189 57.295 56.100 0.010 0.000 0.983 151 R CB -0.196 30.100 30.300 -0.006 0.000 0.874 151 R HN -0.015 nan 8.270 nan 0.000 0.451 152 K N 1.134 121.549 120.400 0.024 0.000 2.025 152 K HA -0.101 4.221 4.320 0.002 0.000 0.207 152 K C 2.012 178.643 176.600 0.051 0.000 1.049 152 K CA 1.872 58.178 56.287 0.032 0.000 0.933 152 K CB -0.033 32.482 32.500 0.025 0.000 0.714 152 K HN 0.364 nan 8.250 nan 0.000 0.438 153 E N 0.896 121.126 120.200 0.051 0.000 2.110 153 E HA -0.210 4.141 4.350 0.002 0.000 0.193 153 E C 2.011 178.673 176.600 0.104 0.000 0.988 153 E CA 0.773 57.211 56.400 0.064 0.000 0.804 153 E CB -0.118 29.613 29.700 0.052 0.000 0.745 153 E HN 0.103 nan 8.360 nan 0.000 0.458 154 L N 1.203 122.492 121.223 0.110 0.000 1.989 154 L HA -0.200 4.141 4.340 0.002 0.000 0.211 154 L C 2.098 179.110 176.870 0.237 0.000 1.071 154 L CA 1.674 56.616 54.840 0.170 0.000 0.749 154 L CB -0.402 41.696 42.059 0.065 0.000 0.890 154 L HN 0.116 nan 8.230 nan 0.000 0.431 155 L N -1.101 120.212 121.223 0.150 0.000 2.131 155 L HA -0.185 4.156 4.340 0.002 0.000 0.210 155 L C 2.708 179.710 176.870 0.219 0.000 1.092 155 L CA 1.212 56.176 54.840 0.207 0.000 0.759 155 L CB -0.472 41.666 42.059 0.133 0.000 0.903 155 L HN 0.258 nan 8.230 nan 0.000 0.435 156 R N 0.041 120.629 120.500 0.148 0.000 2.115 156 R HA -0.087 4.254 4.340 0.002 0.000 0.226 156 R C 2.273 178.623 176.300 0.083 0.000 1.100 156 R CA 0.865 57.024 56.100 0.099 0.000 0.980 156 R CB -0.060 30.280 30.300 0.065 0.000 0.875 156 R HN 0.266 nan 8.270 nan 0.000 0.445 157 K N -0.396 120.078 120.400 0.123 0.000 2.148 157 K HA -0.075 4.246 4.320 0.002 0.000 0.204 157 K C 0.996 177.556 176.600 -0.066 0.000 1.050 157 K CA 1.086 57.394 56.287 0.034 0.000 0.942 157 K CB 0.051 32.587 32.500 0.059 0.000 0.724 157 K HN 0.100 nan 8.250 nan 0.000 0.446 158 F N -0.003 119.913 119.950 -0.058 0.000 2.765 158 F HA 0.170 4.698 4.527 0.002 0.000 0.302 158 F C 1.373 176.970 175.800 -0.338 0.000 1.111 158 F CA 0.407 58.309 58.000 -0.163 0.000 1.359 158 F CB 0.431 39.361 39.000 -0.117 0.000 1.097 158 F HN 0.164 nan 8.300 nan 0.000 0.577 159 G N -0.797 107.961 108.800 -0.070 0.000 2.148 159 G HA2 -0.389 3.572 3.960 0.002 0.000 0.254 159 G HA3 -0.389 3.572 3.960 0.002 0.000 0.254 159 G C 0.805 175.634 174.900 -0.118 0.000 0.981 159 G CA 0.509 45.540 45.100 -0.114 0.000 0.670 159 G HN 0.390 nan 8.290 nan 0.000 0.528 160 Y N 0.163 120.513 120.300 0.083 0.000 2.337 160 Y HA 0.274 4.825 4.550 0.002 0.000 0.293 160 Y C 1.758 177.678 175.900 0.033 0.000 1.123 160 Y CA 1.285 59.414 58.100 0.048 0.000 1.201 160 Y CB 0.296 38.769 38.460 0.020 0.000 1.011 160 Y HN 0.135 nan 8.280 nan 0.000 0.545 161 K N -0.128 120.376 120.400 0.173 0.000 2.444 161 K HA 0.449 4.770 4.320 0.002 0.000 0.252 161 K C -0.448 176.193 176.600 0.069 0.000 0.993 161 K CA -0.893 55.457 56.287 0.105 0.000 0.847 161 K CB 2.463 35.018 32.500 0.092 0.000 1.340 161 K HN -0.181 nan 8.250 nan 0.000 0.446 162 R N 0.000 120.530 120.500 0.049 0.000 2.786 162 R HA 0.000 4.341 4.340 0.002 0.000 0.208 162 R CA 0.000 56.121 56.100 0.034 0.000 0.921 162 R CB 0.000 30.316 30.300 0.026 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535