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 2dtj_1_B DATA FIRST_RESID 2 DATA SEQUENCE EEAVLTGVAT DKSEAKVTVL GISDKPGEAA KVFRALADAE INIDMVLQNV DATA SEQUENCE SSVEDGTTDI TFTCPRSDGR RAMEILKKLQ VQGNWTNVLY DDQVGKVSLV DATA SEQUENCE GAGMKSHPGV TAEFMEALRD VNVNIELIST SEIRISVLIR EDDLDAAARA DATA SEQUENCE LHEQFQLXXX XEAVVYA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.750 176.600 0.250 0.000 1.382 2 E CA 0.000 56.474 56.400 0.124 0.000 0.976 2 E CB 0.000 29.759 29.700 0.098 0.000 0.812 3 E N 1.390 121.676 120.200 0.142 0.000 2.371 3 E HA 0.565 4.917 4.350 0.003 0.000 0.257 3 E C -0.287 176.306 176.600 -0.011 0.000 1.134 3 E CA -0.226 56.190 56.400 0.027 0.000 0.919 3 E CB 1.271 30.954 29.700 -0.029 0.000 1.025 3 E HN 0.166 nan 8.360 nan 0.000 0.438 4 A N 1.498 124.175 122.820 -0.237 0.000 2.301 4 A HA 0.506 4.828 4.320 0.003 0.000 0.312 4 A C -0.559 176.999 177.584 -0.044 0.000 1.182 4 A CA -0.788 51.206 52.037 -0.072 0.000 0.826 4 A CB 1.003 19.941 19.000 -0.104 0.000 1.134 4 A HN 0.359 nan 8.150 nan 0.000 0.501 5 V N 3.635 123.532 119.914 -0.028 0.000 2.540 5 V HA 0.374 4.496 4.120 0.003 0.000 0.302 5 V C -0.883 175.180 176.094 -0.050 0.000 1.035 5 V CA -0.677 61.610 62.300 -0.022 0.000 0.873 5 V CB 1.484 33.300 31.823 -0.013 0.000 0.992 5 V HN 0.712 nan 8.190 nan 0.000 0.428 6 L N 4.586 125.777 121.223 -0.055 0.000 2.296 6 L HA 0.537 4.879 4.340 0.003 0.000 0.286 6 L C 1.115 177.949 176.870 -0.059 0.000 1.023 6 L CA 0.199 54.974 54.840 -0.108 0.000 0.812 6 L CB 1.216 43.169 42.059 -0.177 0.000 1.223 6 L HN 0.898 nan 8.230 nan 0.000 0.421 7 T N -1.561 112.956 114.554 -0.062 0.000 2.985 7 T HA 0.556 4.908 4.350 0.003 0.000 0.254 7 T C 0.612 175.297 174.700 -0.025 0.000 1.021 7 T CA 0.296 62.378 62.100 -0.029 0.000 0.957 7 T CB 0.811 69.665 68.868 -0.023 0.000 1.047 7 T HN 0.733 nan 8.240 nan 0.000 0.511 8 G N 0.102 108.868 108.800 -0.057 0.000 2.368 8 G HA2 0.477 4.439 3.960 0.003 0.000 0.293 8 G HA3 0.477 4.439 3.960 0.003 0.000 0.293 8 G C -2.211 172.625 174.900 -0.107 0.000 1.467 8 G CA -0.584 44.485 45.100 -0.051 0.000 0.804 8 G HN 0.242 nan 8.290 nan 0.000 0.535 9 V N 0.453 120.286 119.914 -0.137 0.000 2.444 9 V HA 0.779 4.901 4.120 0.003 0.000 0.294 9 V C 0.407 176.495 176.094 -0.011 0.000 1.022 9 V CA -0.158 62.058 62.300 -0.141 0.000 0.850 9 V CB 1.119 32.712 31.823 -0.383 0.000 0.992 9 V HN 1.498 nan 8.190 nan 0.000 0.426 10 A N 3.617 126.445 122.820 0.012 0.000 2.342 10 A HA 0.937 5.259 4.320 0.003 0.000 0.323 10 A C 0.042 177.650 177.584 0.040 0.000 1.125 10 A CA -0.459 51.597 52.037 0.031 0.000 0.785 10 A CB 1.538 20.551 19.000 0.021 0.000 1.221 10 A HN 0.907 nan 8.150 nan 0.000 0.463 11 T N -0.846 113.732 114.554 0.041 0.000 2.876 11 T HA 0.678 5.030 4.350 0.003 0.000 0.289 11 T C -1.441 173.276 174.700 0.029 0.000 1.014 11 T CA -0.610 61.512 62.100 0.037 0.000 0.986 11 T CB 1.891 70.783 68.868 0.039 0.000 1.021 11 T HN 0.525 nan 8.240 nan 0.000 0.458 12 D N 1.181 121.596 120.400 0.024 0.000 2.788 12 D HA 0.272 4.914 4.640 0.003 0.000 0.247 12 D C 0.007 176.315 176.300 0.013 0.000 1.236 12 D CA -0.737 53.274 54.000 0.019 0.000 0.898 12 D CB 1.759 42.570 40.800 0.018 0.000 1.401 12 D HN 0.815 nan 8.370 nan 0.000 0.549 13 K N 1.245 121.652 120.400 0.011 0.000 2.537 13 K HA 0.178 4.500 4.320 0.003 0.000 0.206 13 K C 0.413 177.016 176.600 0.005 0.000 1.041 13 K CA -0.341 55.949 56.287 0.005 0.000 1.090 13 K CB 0.230 32.733 32.500 0.006 0.000 0.833 13 K HN 0.120 nan 8.250 nan 0.000 0.493 14 S N -0.417 115.289 115.700 0.010 0.000 2.540 14 S HA 0.136 4.608 4.470 0.003 0.000 0.218 14 S C -0.187 174.424 174.600 0.018 0.000 0.977 14 S CA -0.600 57.610 58.200 0.016 0.000 0.918 14 S CB -0.040 63.173 63.200 0.021 0.000 0.806 14 S HN 0.364 nan 8.310 nan 0.000 0.496 15 E N 0.790 120.994 120.200 0.006 0.000 2.222 15 E HA 0.745 5.097 4.350 0.003 0.000 0.267 15 E C -0.695 175.881 176.600 -0.040 0.000 0.963 15 E CA -0.926 55.474 56.400 0.001 0.000 0.837 15 E CB 1.914 31.615 29.700 0.001 0.000 1.183 15 E HN 0.357 nan 8.360 nan 0.000 0.403 16 A N 1.536 124.324 122.820 -0.054 0.000 2.354 16 A HA 0.599 4.921 4.320 0.003 0.000 0.321 16 A C -0.920 176.539 177.584 -0.208 0.000 1.125 16 A CA -0.813 51.114 52.037 -0.182 0.000 0.799 16 A CB 1.017 19.902 19.000 -0.191 0.000 1.293 16 A HN 0.622 nan 8.150 nan 0.000 0.452 17 K N -0.014 120.190 120.400 -0.327 0.000 2.318 17 K HA 0.788 5.110 4.320 0.003 0.000 0.249 17 K C -1.515 174.844 176.600 -0.401 0.000 0.942 17 K CA -0.706 55.388 56.287 -0.323 0.000 0.808 17 K CB 2.173 34.535 32.500 -0.231 0.000 1.189 17 K HN 0.273 nan 8.250 nan 0.000 0.428 18 V N 1.641 121.212 119.914 -0.572 0.000 2.604 18 V HA 0.431 4.553 4.120 0.003 0.000 0.305 18 V C -0.822 175.022 176.094 -0.416 0.000 1.043 18 V CA -0.641 61.367 62.300 -0.486 0.000 0.888 18 V CB 2.084 33.459 31.823 -0.747 0.000 0.995 18 V HN 0.955 nan 8.190 nan 0.000 0.429 19 T N 3.598 118.035 114.554 -0.195 0.000 2.812 19 T HA 0.514 4.866 4.350 0.003 0.000 0.282 19 T C -0.495 174.137 174.700 -0.112 0.000 0.990 19 T CA -0.386 61.634 62.100 -0.133 0.000 0.960 19 T CB 1.652 70.461 68.868 -0.098 0.000 0.948 19 T HN 0.332 nan 8.240 nan 0.000 0.438 20 V N 5.286 125.104 119.914 -0.160 0.000 2.383 20 V HA 0.414 4.536 4.120 0.003 0.000 0.275 20 V C -0.078 175.856 176.094 -0.267 0.000 1.036 20 V CA -0.657 61.462 62.300 -0.303 0.000 0.889 20 V CB 0.812 32.255 31.823 -0.634 0.000 0.985 20 V HN 0.711 nan 8.190 nan 0.000 0.459 21 L N 4.019 125.140 121.223 -0.171 0.000 2.309 21 L HA 0.732 5.074 4.340 0.003 0.000 0.282 21 L C 1.017 177.846 176.870 -0.068 0.000 1.036 21 L CA -0.247 54.534 54.840 -0.097 0.000 0.806 21 L CB 1.596 43.638 42.059 -0.029 0.000 1.220 21 L HN 0.883 nan 8.230 nan 0.000 0.429 22 G N 3.483 112.255 108.800 -0.046 0.000 2.248 22 G HA2 -0.217 3.745 3.960 0.003 0.000 0.252 22 G HA3 -0.217 3.745 3.960 0.003 0.000 0.252 22 G C -0.357 174.578 174.900 0.058 0.000 1.085 22 G CA -0.501 44.613 45.100 0.022 0.000 0.845 22 G HN 0.449 nan 8.290 nan 0.000 0.494 23 I N 1.255 121.809 120.570 -0.027 0.000 2.365 23 I HA 0.282 4.454 4.170 0.003 0.000 0.291 23 I C 1.106 177.270 176.117 0.079 0.000 1.004 23 I CA -0.534 60.789 61.300 0.038 0.000 1.311 23 I CB 1.435 39.374 38.000 -0.101 0.000 1.401 23 I HN 0.158 nan 8.210 nan 0.000 0.491 24 S N 3.757 119.534 115.700 0.129 0.000 2.552 24 S HA -0.055 4.417 4.470 0.003 0.000 0.289 24 S C 0.102 174.743 174.600 0.068 0.000 1.304 24 S CA -0.181 58.071 58.200 0.087 0.000 1.063 24 S CB 0.251 63.504 63.200 0.088 0.000 0.848 24 S HN 0.531 nan 8.310 nan 0.000 0.499 25 D N 2.638 123.067 120.400 0.048 0.000 2.563 25 D HA 0.238 4.880 4.640 0.003 0.000 0.222 25 D C -0.104 176.219 176.300 0.039 0.000 1.145 25 D CA -0.411 53.613 54.000 0.039 0.000 1.001 25 D CB -0.397 40.420 40.800 0.028 0.000 1.049 25 D HN 0.560 nan 8.370 nan 0.000 0.515 26 K N 0.855 121.282 120.400 0.046 0.000 2.532 26 K HA 0.660 4.982 4.320 0.003 0.000 0.265 26 K C -3.048 173.579 176.600 0.046 0.000 0.948 26 K CA -1.924 54.388 56.287 0.041 0.000 0.842 26 K CB 1.059 33.583 32.500 0.041 0.000 1.392 26 K HN -0.187 nan 8.250 nan 0.000 0.436 27 P HA 0.053 nan 4.420 nan 0.000 0.265 27 P C 0.581 177.910 177.300 0.048 0.000 1.187 27 P CA 1.374 64.498 63.100 0.040 0.000 0.766 27 P CB 0.534 32.252 31.700 0.030 0.000 0.820 28 G N 1.763 110.596 108.800 0.055 0.000 2.195 28 G HA2 -0.249 3.713 3.960 0.003 0.000 0.246 28 G HA3 -0.249 3.713 3.960 0.003 0.000 0.246 28 G C 1.098 176.048 174.900 0.083 0.000 0.984 28 G CA -0.030 45.107 45.100 0.062 0.000 0.633 28 G HN 0.505 nan 8.290 nan 0.000 0.525 29 E N 0.366 120.623 120.200 0.095 0.000 2.112 29 E HA 0.154 4.506 4.350 0.003 0.000 0.190 29 E C 2.841 179.516 176.600 0.125 0.000 0.979 29 E CA 1.304 57.783 56.400 0.132 0.000 0.814 29 E CB -0.529 29.256 29.700 0.140 0.000 0.762 29 E HN 0.807 nan 8.360 nan 0.000 0.460 30 A N 1.557 124.448 122.820 0.118 0.000 1.930 30 A HA -0.013 4.309 4.320 0.003 0.000 0.217 30 A C 2.413 180.119 177.584 0.202 0.000 1.175 30 A CA 1.700 53.838 52.037 0.170 0.000 0.627 30 A CB -0.487 18.654 19.000 0.235 0.000 0.815 30 A HN 0.241 nan 8.150 nan 0.000 0.443 31 A N 0.208 123.123 122.820 0.157 0.000 1.940 31 A HA -0.209 4.113 4.320 0.003 0.000 0.219 31 A C 2.091 179.733 177.584 0.096 0.000 1.176 31 A CA 1.903 54.021 52.037 0.136 0.000 0.631 31 A CB -0.455 18.599 19.000 0.090 0.000 0.814 31 A HN 0.570 nan 8.150 nan 0.000 0.446 32 K N -0.521 119.932 120.400 0.089 0.000 2.057 32 K HA -0.088 4.234 4.320 0.003 0.000 0.207 32 K C 1.891 178.523 176.600 0.053 0.000 1.049 32 K CA 1.485 57.823 56.287 0.084 0.000 0.931 32 K CB -0.431 32.148 32.500 0.132 0.000 0.714 32 K HN 0.328 nan 8.250 nan 0.000 0.440 33 V N 0.738 120.637 119.914 -0.025 0.000 2.295 33 V HA -0.215 3.907 4.120 0.003 0.000 0.246 33 V C 1.970 177.771 176.094 -0.487 0.000 1.049 33 V CA 1.765 63.892 62.300 -0.289 0.000 1.024 33 V CB -0.499 30.900 31.823 -0.708 0.000 0.648 33 V HN 0.193 nan 8.190 nan 0.000 0.447 34 F N -0.248 119.679 119.950 -0.038 0.000 2.367 34 F HA -0.013 4.518 4.527 0.007 0.000 0.298 34 F C 2.532 178.296 175.800 -0.059 0.000 1.094 34 F CA 0.973 58.919 58.000 -0.091 0.000 1.409 34 F CB -0.204 38.742 39.000 -0.091 0.000 1.064 34 F HN 0.022 nan 8.300 nan 0.000 0.528 35 R N 1.445 121.996 120.500 0.086 0.000 2.092 35 R HA -0.049 4.293 4.340 0.003 0.000 0.231 35 R C 2.065 178.377 176.300 0.020 0.000 1.119 35 R CA 1.579 57.711 56.100 0.052 0.000 0.970 35 R CB -1.035 29.292 30.300 0.045 0.000 0.864 35 R HN 0.171 nan 8.270 nan 0.000 0.440 36 A N 0.495 123.313 122.820 -0.004 0.000 1.902 36 A HA -0.057 4.265 4.320 0.003 0.000 0.217 36 A C 2.291 179.864 177.584 -0.018 0.000 1.181 36 A CA 1.484 53.517 52.037 -0.007 0.000 0.623 36 A CB -0.574 18.430 19.000 0.006 0.000 0.818 36 A HN 0.342 nan 8.150 nan 0.000 0.443 37 L N -0.887 120.300 121.223 -0.060 0.000 2.056 37 L HA -0.136 4.206 4.340 0.003 0.000 0.207 37 L C 3.066 179.929 176.870 -0.012 0.000 1.078 37 L CA 0.973 55.775 54.840 -0.064 0.000 0.749 37 L CB -0.554 41.390 42.059 -0.192 0.000 0.901 37 L HN 0.419 nan 8.230 nan 0.000 0.433 38 A N -0.141 122.689 122.820 0.016 0.000 1.898 38 A HA -0.211 4.111 4.320 0.003 0.000 0.216 38 A C 1.892 179.486 177.584 0.016 0.000 1.181 38 A CA 1.832 53.883 52.037 0.024 0.000 0.620 38 A CB -0.471 18.551 19.000 0.038 0.000 0.819 38 A HN 0.327 nan 8.150 nan 0.000 0.442 39 D N 0.031 120.440 120.400 0.014 0.000 2.218 39 D HA 0.003 4.645 4.640 0.003 0.000 0.204 39 D C 1.757 178.063 176.300 0.011 0.000 0.976 39 D CA 1.315 55.322 54.000 0.011 0.000 0.853 39 D CB -0.196 40.610 40.800 0.009 0.000 0.939 39 D HN 0.443 nan 8.370 nan 0.000 0.481 40 A N 0.283 123.110 122.820 0.012 0.000 2.307 40 A HA 0.019 4.341 4.320 0.003 0.000 0.218 40 A C 0.344 177.941 177.584 0.021 0.000 1.228 40 A CA 0.076 52.122 52.037 0.015 0.000 0.857 40 A CB 0.025 19.036 19.000 0.018 0.000 0.897 40 A HN -0.014 nan 8.150 nan 0.000 0.495 41 E N -0.395 119.817 120.200 0.019 0.000 2.476 41 E HA -0.174 4.178 4.350 0.003 0.000 0.251 41 E C -0.485 176.134 176.600 0.033 0.000 1.130 41 E CA 0.533 56.946 56.400 0.022 0.000 0.736 41 E CB -1.751 27.961 29.700 0.021 0.000 1.298 41 E HN 0.475 nan 8.360 nan 0.000 0.400 42 I N 1.367 121.958 120.570 0.034 0.000 2.396 42 I HA 0.065 4.237 4.170 0.003 0.000 0.289 42 I C 1.149 177.299 176.117 0.056 0.000 1.056 42 I CA -0.069 61.267 61.300 0.060 0.000 1.365 42 I CB 0.292 38.326 38.000 0.057 0.000 1.407 42 I HN -0.029 nan 8.210 nan 0.000 0.509 43 N N 7.448 126.192 118.700 0.074 0.000 2.448 43 N HA 0.242 4.984 4.740 0.003 0.000 0.250 43 N C -0.243 175.319 175.510 0.088 0.000 1.136 43 N CA -0.314 52.773 53.050 0.062 0.000 0.953 43 N CB 0.700 39.220 38.487 0.055 0.000 1.251 43 N HN 0.439 nan 8.380 nan 0.000 0.502 44 I N 1.585 122.196 120.570 0.069 0.000 2.452 44 I HA -0.051 4.121 4.170 0.003 0.000 0.287 44 I C 1.390 177.550 176.117 0.072 0.000 1.079 44 I CA 0.077 61.437 61.300 0.100 0.000 1.387 44 I CB 0.931 38.944 38.000 0.021 0.000 1.404 44 I HN 0.502 nan 8.210 nan 0.000 0.522 45 D N 6.018 126.481 120.400 0.106 0.000 2.290 45 D HA 0.116 4.758 4.640 0.003 0.000 0.224 45 D C 0.215 176.542 176.300 0.044 0.000 0.967 45 D CA 1.176 55.213 54.000 0.062 0.000 0.893 45 D CB 0.457 41.298 40.800 0.069 0.000 1.037 45 D HN 0.381 nan 8.370 nan 0.000 0.477 46 M N 0.326 119.971 119.600 0.075 0.000 2.470 46 M HA 0.381 4.863 4.480 0.003 0.000 0.285 46 M C -1.705 174.652 176.300 0.094 0.000 1.213 46 M CA -0.961 54.366 55.300 0.045 0.000 0.901 46 M CB 3.295 35.914 32.600 0.030 0.000 1.718 46 M HN -0.321 nan 8.290 nan 0.000 0.469 47 V N 3.360 123.294 119.914 0.034 0.000 2.604 47 V HA 0.658 4.780 4.120 0.003 0.000 0.305 47 V C -1.194 174.928 176.094 0.046 0.000 1.043 47 V CA -0.710 61.638 62.300 0.081 0.000 0.888 47 V CB 2.175 33.945 31.823 -0.087 0.000 0.995 47 V HN 0.636 nan 8.190 nan 0.000 0.429 48 L N 4.261 125.534 121.223 0.082 0.000 2.406 48 L HA 0.627 4.969 4.340 0.003 0.000 0.272 48 L C -0.462 176.439 176.870 0.051 0.000 0.980 48 L CA -0.040 54.823 54.840 0.038 0.000 0.831 48 L CB 1.751 43.821 42.059 0.018 0.000 1.253 48 L HN 0.700 nan 8.230 nan 0.000 0.406 49 Q N 2.823 122.643 119.800 0.034 0.000 2.292 49 Q HA 0.426 4.768 4.340 0.003 0.000 0.270 49 Q C -1.280 174.727 176.000 0.011 0.000 1.024 49 Q CA -0.574 55.247 55.803 0.031 0.000 0.768 49 Q CB 2.012 30.780 28.738 0.050 0.000 1.250 49 Q HN 0.650 nan 8.270 nan 0.000 0.447 50 N N 1.252 119.954 118.700 0.004 0.000 2.405 50 N HA 0.308 5.050 4.740 0.003 0.000 0.269 50 N C -0.352 175.159 175.510 0.001 0.000 1.249 50 N CA -0.207 52.842 53.050 -0.001 0.000 0.974 50 N CB 1.212 39.696 38.487 -0.005 0.000 1.204 50 N HN 0.481 nan 8.380 nan 0.000 0.565 51 V N -0.280 119.634 119.914 -0.000 0.000 2.999 51 V HA 0.257 4.379 4.120 0.003 0.000 0.307 51 V C 0.719 176.815 176.094 0.003 0.000 1.084 51 V CA -0.836 61.465 62.300 0.002 0.000 1.155 51 V CB -0.079 31.744 31.823 0.001 0.000 0.975 51 V HN 0.697 nan 8.190 nan 0.000 0.490 52 S N 3.075 118.779 115.700 0.006 0.000 2.579 52 S HA 0.319 4.791 4.470 0.003 0.000 0.275 52 S C 0.436 175.040 174.600 0.006 0.000 1.345 52 S CA 0.022 58.226 58.200 0.007 0.000 1.031 52 S CB 0.694 63.901 63.200 0.012 0.000 0.892 52 S HN 2.067 nan 8.310 nan 0.000 0.529 53 S N 1.140 116.844 115.700 0.007 0.000 2.562 53 S HA 0.103 4.575 4.470 0.003 0.000 0.281 53 S C 1.179 175.783 174.600 0.007 0.000 1.333 53 S CA -0.391 57.813 58.200 0.006 0.000 1.052 53 S CB 0.832 64.036 63.200 0.007 0.000 0.884 53 S HN 1.767 nan 8.310 nan 0.000 0.506 54 V N 1.275 121.193 119.914 0.006 0.000 3.041 54 V HA 0.016 4.138 4.120 0.003 0.000 0.260 54 V C 1.838 177.937 176.094 0.007 0.000 1.105 54 V CA 1.566 63.870 62.300 0.006 0.000 1.125 54 V CB -1.167 30.660 31.823 0.005 0.000 0.730 54 V HN 1.030 nan 8.190 nan 0.000 0.479 55 E N -1.083 119.121 120.200 0.008 0.000 2.340 55 E HA -0.029 4.323 4.350 0.003 0.000 0.194 55 E C 1.631 178.238 176.600 0.011 0.000 0.996 55 E CA 1.025 57.430 56.400 0.008 0.000 0.869 55 E CB -0.068 29.636 29.700 0.008 0.000 0.835 55 E HN 0.526 nan 8.360 nan 0.000 0.493 56 D N -0.670 119.738 120.400 0.012 0.000 2.473 56 D HA 0.103 4.745 4.640 0.003 0.000 0.230 56 D C 1.191 177.502 176.300 0.018 0.000 1.097 56 D CA 0.888 54.897 54.000 0.016 0.000 0.861 56 D CB 0.996 41.807 40.800 0.017 0.000 1.114 56 D HN 0.310 nan 8.370 nan 0.000 0.500 57 G N 1.490 110.300 108.800 0.016 0.000 2.189 57 G HA2 -0.279 3.683 3.960 0.003 0.000 0.267 57 G HA3 -0.279 3.683 3.960 0.003 0.000 0.267 57 G C 0.666 175.579 174.900 0.022 0.000 0.975 57 G CA 1.236 46.347 45.100 0.018 0.000 0.644 57 G HN 0.488 nan 8.290 nan 0.000 0.537 58 T N -2.770 111.798 114.554 0.022 0.000 2.948 58 T HA 0.784 5.136 4.350 0.003 0.000 0.285 58 T C -0.082 174.625 174.700 0.011 0.000 1.019 58 T CA 0.371 62.486 62.100 0.025 0.000 1.013 58 T CB 2.832 71.720 68.868 0.033 0.000 1.117 58 T HN 0.786 nan 8.240 nan 0.000 0.533 59 T N -0.655 113.899 114.554 0.001 0.000 2.804 59 T HA 0.531 4.883 4.350 0.003 0.000 0.290 59 T C -1.876 172.799 174.700 -0.041 0.000 1.099 59 T CA -0.733 61.359 62.100 -0.012 0.000 1.011 59 T CB 1.596 70.462 68.868 -0.004 0.000 1.291 59 T HN 0.736 nan 8.240 nan 0.000 0.523 60 D N 1.069 121.443 120.400 -0.043 0.000 2.340 60 D HA 0.562 5.204 4.640 0.003 0.000 0.240 60 D C -0.670 175.599 176.300 -0.052 0.000 1.001 60 D CA -0.249 53.709 54.000 -0.071 0.000 0.888 60 D CB 1.820 42.588 40.800 -0.054 0.000 1.310 60 D HN 0.453 nan 8.370 nan 0.000 0.474 61 I N 0.946 121.470 120.570 -0.076 0.000 2.447 61 I HA 0.211 4.383 4.170 0.003 0.000 0.287 61 I C -0.288 175.858 176.117 0.049 0.000 1.023 61 I CA -0.360 60.949 61.300 0.016 0.000 1.083 61 I CB 2.056 40.074 38.000 0.030 0.000 1.245 61 I HN 0.019 nan 8.210 nan 0.000 0.434 62 T N 6.445 121.051 114.554 0.086 0.000 2.855 62 T HA 0.732 5.084 4.350 0.003 0.000 0.281 62 T C -0.720 174.084 174.700 0.172 0.000 1.007 62 T CA -0.392 61.730 62.100 0.038 0.000 1.009 62 T CB 1.243 70.093 68.868 -0.030 0.000 0.983 62 T HN 0.408 nan 8.240 nan 0.000 0.455 63 F N -0.681 119.308 119.950 0.065 0.000 2.645 63 F HA 0.795 5.324 4.527 0.002 0.000 0.310 63 F C -0.134 175.701 175.800 0.059 0.000 1.102 63 F CA -1.231 56.824 58.000 0.093 0.000 0.952 63 F CB 0.919 40.040 39.000 0.202 0.000 1.326 63 F HN 0.544 nan 8.300 nan 0.000 0.456 64 T N -0.569 114.088 114.554 0.173 0.000 2.945 64 T HA 0.813 5.165 4.350 0.003 0.000 0.286 64 T C -0.429 174.415 174.700 0.239 0.000 1.025 64 T CA -0.501 61.642 62.100 0.070 0.000 1.039 64 T CB 1.416 70.307 68.868 0.037 0.000 1.068 64 T HN 1.558 nan 8.240 nan 0.000 0.497 65 C N -1.174 118.224 119.300 0.165 0.000 3.321 65 C HA 0.794 5.256 4.460 0.003 0.000 0.329 65 C C -3.156 171.908 174.990 0.124 0.000 1.394 65 C CA -2.157 56.981 59.018 0.200 0.000 1.291 65 C CB 0.510 28.441 27.740 0.317 0.000 1.606 65 C HN 0.669 nan 8.230 nan 0.000 0.463 66 P HA 0.280 nan 4.420 nan 0.000 0.269 66 P C 0.625 177.985 177.300 0.100 0.000 1.209 66 P CA 0.137 63.287 63.100 0.084 0.000 0.776 66 P CB 0.470 32.214 31.700 0.073 0.000 0.876 67 R N 1.331 121.880 120.500 0.082 0.000 2.105 67 R HA -0.137 4.205 4.340 0.003 0.000 0.239 67 R C 2.094 178.470 176.300 0.127 0.000 1.135 67 R CA 2.129 58.295 56.100 0.110 0.000 0.967 67 R CB -0.793 29.552 30.300 0.076 0.000 0.861 67 R HN 0.612 nan 8.270 nan 0.000 0.442 68 S N 0.513 116.266 115.700 0.088 0.000 2.500 68 S HA -0.112 4.360 4.470 0.003 0.000 0.239 68 S C 0.993 175.639 174.600 0.077 0.000 0.989 68 S CA 1.293 59.537 58.200 0.073 0.000 0.951 68 S CB 0.035 63.267 63.200 0.053 0.000 0.759 68 S HN 0.187 nan 8.310 nan 0.000 0.523 69 D N 1.106 121.568 120.400 0.102 0.000 2.360 69 D HA 0.243 4.885 4.640 0.003 0.000 0.210 69 D C 1.929 178.310 176.300 0.135 0.000 1.047 69 D CA 0.667 54.733 54.000 0.109 0.000 0.854 69 D CB -0.333 40.545 40.800 0.130 0.000 0.936 69 D HN 0.504 nan 8.370 nan 0.000 0.514 70 G N 0.959 109.864 108.800 0.174 0.000 2.404 70 G HA2 -0.240 3.722 3.960 0.003 0.000 0.215 70 G HA3 -0.240 3.722 3.960 0.003 0.000 0.215 70 G C 1.726 176.553 174.900 -0.123 0.000 1.174 70 G CA 0.263 45.513 45.100 0.251 0.000 0.780 70 G HN 0.123 nan 8.290 nan 0.000 0.537 71 R N 0.219 120.605 120.500 -0.190 0.000 2.096 71 R HA 0.011 4.353 4.340 0.003 0.000 0.235 71 R C 2.468 178.695 176.300 -0.122 0.000 1.127 71 R CA 1.105 57.051 56.100 -0.257 0.000 0.968 71 R CB -0.562 29.632 30.300 -0.176 0.000 0.861 71 R HN 0.305 nan 8.270 nan 0.000 0.440 72 R N 1.225 121.703 120.500 -0.038 0.000 2.075 72 R HA 0.029 4.371 4.340 0.003 0.000 0.232 72 R C 2.004 178.320 176.300 0.027 0.000 1.126 72 R CA 1.668 57.767 56.100 -0.002 0.000 0.963 72 R CB -0.672 29.641 30.300 0.021 0.000 0.858 72 R HN 0.184 nan 8.270 nan 0.000 0.435 73 A N 0.274 123.137 122.820 0.072 0.000 1.933 73 A HA -0.129 4.193 4.320 0.003 0.000 0.218 73 A C 2.027 179.681 177.584 0.117 0.000 1.175 73 A CA 1.620 53.748 52.037 0.151 0.000 0.628 73 A CB -0.413 18.790 19.000 0.338 0.000 0.814 73 A HN 0.286 nan 8.150 nan 0.000 0.444 74 M N -0.619 118.991 119.600 0.018 0.000 2.132 74 M HA -0.115 4.367 4.480 0.003 0.000 0.263 74 M C 2.035 178.339 176.300 0.006 0.000 1.065 74 M CA 1.793 57.085 55.300 -0.013 0.000 1.122 74 M CB -1.288 31.206 32.600 -0.176 0.000 1.365 74 M HN 0.738 nan 8.290 nan 0.000 0.411 75 E N 0.567 120.758 120.200 -0.016 0.000 2.058 75 E HA -0.202 4.150 4.350 0.003 0.000 0.194 75 E C 1.943 178.557 176.600 0.023 0.000 0.997 75 E CA 1.212 57.611 56.400 -0.003 0.000 0.801 75 E CB 0.123 29.816 29.700 -0.013 0.000 0.746 75 E HN 0.284 nan 8.360 nan 0.000 0.450 76 I N 1.055 121.648 120.570 0.038 0.000 2.226 76 I HA -0.251 3.921 4.170 0.003 0.000 0.245 76 I C 2.485 178.652 176.117 0.083 0.000 1.100 76 I CA 1.154 62.482 61.300 0.046 0.000 1.374 76 I CB -0.859 37.170 38.000 0.048 0.000 1.057 76 I HN 0.309 nan 8.210 nan 0.000 0.413 77 L N -0.126 121.176 121.223 0.131 0.000 2.179 77 L HA -0.120 4.222 4.340 0.003 0.000 0.208 77 L C 2.520 179.535 176.870 0.241 0.000 1.096 77 L CA 0.748 55.734 54.840 0.243 0.000 0.779 77 L CB -0.532 41.678 42.059 0.253 0.000 0.922 77 L HN 0.106 nan 8.230 nan 0.000 0.443 78 K N 0.410 120.892 120.400 0.136 0.000 2.097 78 K HA -0.118 4.204 4.320 0.003 0.000 0.206 78 K C 2.067 178.692 176.600 0.041 0.000 1.049 78 K CA 1.032 57.376 56.287 0.095 0.000 0.933 78 K CB -0.087 32.443 32.500 0.050 0.000 0.717 78 K HN 0.228 nan 8.250 nan 0.000 0.442 79 K N 0.659 121.070 120.400 0.019 0.000 2.025 79 K HA -0.082 4.240 4.320 0.003 0.000 0.207 79 K C 2.219 178.763 176.600 -0.093 0.000 1.049 79 K CA 0.771 57.040 56.287 -0.029 0.000 0.933 79 K CB -0.401 32.085 32.500 -0.024 0.000 0.714 79 K HN 0.016 nan 8.250 nan 0.000 0.438 80 L N 1.943 123.102 121.223 -0.106 0.000 2.083 80 L HA -0.173 4.169 4.340 0.003 0.000 0.209 80 L C 2.767 179.275 176.870 -0.605 0.000 1.083 80 L CA 1.534 56.173 54.840 -0.336 0.000 0.752 80 L CB -0.828 41.044 42.059 -0.312 0.000 0.899 80 L HN 0.309 nan 8.230 nan 0.000 0.433 81 Q N -0.384 119.218 119.800 -0.329 0.000 2.045 81 Q HA -0.215 4.127 4.340 0.003 0.000 0.206 81 Q C 2.044 177.927 176.000 -0.194 0.000 0.991 81 Q CA 2.553 58.266 55.803 -0.149 0.000 0.851 81 Q CB -0.092 28.765 28.738 0.198 0.000 0.911 81 Q HN 0.370 nan 8.270 nan 0.000 0.418 82 V N 0.889 120.728 119.914 -0.125 0.000 2.970 82 V HA -0.198 3.924 4.120 0.003 0.000 0.260 82 V C 1.982 177.989 176.094 -0.145 0.000 1.100 82 V CA 1.708 63.947 62.300 -0.102 0.000 1.122 82 V CB -0.454 31.333 31.823 -0.060 0.000 0.721 82 V HN 0.403 nan 8.190 nan 0.000 0.483 83 Q N -0.101 119.571 119.800 -0.214 0.000 2.302 83 Q HA 0.170 4.512 4.340 0.003 0.000 0.202 83 Q C 1.494 177.355 176.000 -0.232 0.000 0.936 83 Q CA 0.938 56.624 55.803 -0.195 0.000 0.886 83 Q CB 0.166 28.787 28.738 -0.194 0.000 0.986 83 Q HN 0.702 nan 8.270 nan 0.000 0.487 84 G N 1.148 109.729 108.800 -0.366 0.000 2.890 84 G HA2 0.102 4.064 3.960 0.003 0.000 0.189 84 G HA3 0.102 4.064 3.960 0.003 0.000 0.189 84 G C -0.017 174.731 174.900 -0.255 0.000 1.342 84 G CA -0.405 44.480 45.100 -0.358 0.000 1.026 84 G HN 0.264 nan 8.290 nan 0.000 0.579 85 N N -0.785 117.803 118.700 -0.187 0.000 2.238 85 N HA 0.090 4.832 4.740 0.003 0.000 0.222 85 N C -0.431 175.156 175.510 0.127 0.000 1.133 85 N CA -0.739 52.299 53.050 -0.019 0.000 0.854 85 N CB 0.205 38.709 38.487 0.028 0.000 1.041 85 N HN 0.341 nan 8.380 nan 0.000 0.510 86 W N 0.792 122.091 121.300 -0.002 0.000 2.170 86 W HA 0.257 4.920 4.660 0.005 0.000 0.336 86 W C 1.403 177.923 176.519 0.002 0.000 1.283 86 W CA -0.797 56.548 57.345 0.001 0.000 1.224 86 W CB -0.135 29.325 29.460 -0.001 0.000 1.132 86 W HN -0.067 nan 8.180 nan 0.000 0.571 87 T N 1.225 115.928 114.554 0.250 0.000 2.737 87 T HA -0.144 4.208 4.350 0.003 0.000 0.265 87 T C 0.586 175.365 174.700 0.132 0.000 1.038 87 T CA 1.276 63.459 62.100 0.139 0.000 1.144 87 T CB -0.030 68.886 68.868 0.080 0.000 0.866 87 T HN 0.524 nan 8.240 nan 0.000 0.434 88 N N -1.277 117.510 118.700 0.144 0.000 3.533 88 N HA 0.297 5.039 4.740 0.003 0.000 0.229 88 N C -2.407 173.163 175.510 0.099 0.000 1.418 88 N CA -0.483 52.638 53.050 0.118 0.000 0.880 88 N CB 1.193 39.721 38.487 0.068 0.000 1.415 88 N HN -0.133 nan 8.380 nan 0.000 0.491 89 V N 2.188 122.159 119.914 0.094 0.000 2.577 89 V HA 0.538 4.660 4.120 0.003 0.000 0.303 89 V C -0.441 175.686 176.094 0.054 0.000 1.042 89 V CA -0.561 61.777 62.300 0.064 0.000 0.872 89 V CB 1.482 33.376 31.823 0.117 0.000 0.998 89 V HN 0.446 nan 8.190 nan 0.000 0.423 90 L N 4.346 125.586 121.223 0.029 0.000 2.334 90 L HA 0.643 4.985 4.340 0.003 0.000 0.273 90 L C -1.222 175.693 176.870 0.074 0.000 1.013 90 L CA -0.810 54.055 54.840 0.040 0.000 0.816 90 L CB 1.977 44.037 42.059 0.002 0.000 1.278 90 L HN 0.629 nan 8.230 nan 0.000 0.431 91 Y N 1.365 121.632 120.300 -0.054 0.000 2.462 91 Y HA 0.498 5.051 4.550 0.004 0.000 0.346 91 Y C -1.207 174.658 175.900 -0.057 0.000 0.976 91 Y CA -0.952 57.108 58.100 -0.067 0.000 1.044 91 Y CB 1.911 40.348 38.460 -0.039 0.000 1.230 91 Y HN 0.518 nan 8.280 nan 0.000 0.455 92 D N 3.828 123.803 120.400 -0.709 0.000 2.375 92 D HA 0.152 4.794 4.640 0.003 0.000 0.241 92 D C -1.234 174.650 176.300 -0.693 0.000 1.361 92 D CA -0.504 53.179 54.000 -0.529 0.000 0.995 92 D CB 0.666 41.294 40.800 -0.286 0.000 1.312 92 D HN 0.647 nan 8.370 nan 0.000 0.576 93 D N 2.217 122.269 120.400 -0.581 0.000 2.587 93 D HA 0.046 4.688 4.640 0.003 0.000 0.233 93 D C 0.157 176.370 176.300 -0.144 0.000 1.213 93 D CA -0.039 53.755 54.000 -0.345 0.000 0.827 93 D CB 0.204 40.926 40.800 -0.130 0.000 1.006 93 D HN 0.432 nan 8.370 nan 0.000 0.490 94 Q N -0.036 119.679 119.800 -0.141 0.000 2.110 94 Q HA 0.216 4.558 4.340 0.003 0.000 0.232 94 Q C -0.321 175.636 176.000 -0.072 0.000 0.810 94 Q CA -0.281 55.476 55.803 -0.077 0.000 1.083 94 Q CB 2.130 30.836 28.738 -0.055 0.000 1.193 94 Q HN 0.161 nan 8.270 nan 0.000 0.471 95 V N 0.294 120.152 119.914 -0.094 0.000 2.686 95 V HA 0.744 4.866 4.120 0.003 0.000 0.295 95 V C -0.006 176.061 176.094 -0.045 0.000 1.057 95 V CA -0.111 62.145 62.300 -0.072 0.000 1.012 95 V CB 1.382 33.146 31.823 -0.098 0.000 1.006 95 V HN 0.286 nan 8.190 nan 0.000 0.477 96 G N 4.486 113.271 108.800 -0.025 0.000 2.448 96 G HA2 0.567 4.529 3.960 0.003 0.000 0.324 96 G HA3 0.567 4.529 3.960 0.003 0.000 0.324 96 G C -1.287 173.615 174.900 0.003 0.000 1.203 96 G CA -0.735 44.360 45.100 -0.008 0.000 0.954 96 G HN 0.834 nan 8.290 nan 0.000 0.480 97 K N 0.670 121.078 120.400 0.013 0.000 2.292 97 K HA 0.629 4.951 4.320 0.003 0.000 0.257 97 K C -1.540 175.087 176.600 0.045 0.000 0.940 97 K CA -0.675 55.629 56.287 0.027 0.000 0.811 97 K CB 2.303 34.814 32.500 0.019 0.000 1.120 97 K HN 0.364 nan 8.250 nan 0.000 0.428 98 V N 3.003 122.963 119.914 0.076 0.000 2.588 98 V HA 0.584 4.706 4.120 0.003 0.000 0.304 98 V C -1.524 174.672 176.094 0.169 0.000 1.042 98 V CA -0.228 62.132 62.300 0.099 0.000 0.877 98 V CB 2.117 33.986 31.823 0.076 0.000 0.996 98 V HN 0.882 nan 8.190 nan 0.000 0.425 99 S N 6.376 122.155 115.700 0.132 0.000 2.538 99 S HA 0.638 5.110 4.470 0.003 0.000 0.288 99 S C -1.032 173.648 174.600 0.133 0.000 1.108 99 S CA -0.461 57.818 58.200 0.132 0.000 0.971 99 S CB 1.657 64.879 63.200 0.037 0.000 1.041 99 S HN 0.855 nan 8.310 nan 0.000 0.483 100 L N 4.131 125.471 121.223 0.194 0.000 2.265 100 L HA 0.630 4.972 4.340 0.003 0.000 0.288 100 L C -0.984 175.849 176.870 -0.062 0.000 1.058 100 L CA -0.122 54.750 54.840 0.054 0.000 0.809 100 L CB 0.742 42.867 42.059 0.110 0.000 1.179 100 L HN 0.464 nan 8.230 nan 0.000 0.429 101 V N 5.410 125.274 119.914 -0.084 0.000 2.547 101 V HA 0.995 5.117 4.120 0.003 0.000 0.299 101 V C 0.556 176.591 176.094 -0.098 0.000 1.040 101 V CA 0.263 62.515 62.300 -0.079 0.000 0.913 101 V CB 0.842 32.636 31.823 -0.049 0.000 0.992 101 V HN 1.034 nan 8.190 nan 0.000 0.449 102 G N 2.347 111.093 108.800 -0.089 0.000 2.364 102 G HA2 0.785 4.748 3.960 0.003 0.000 0.286 102 G HA3 0.785 4.748 3.960 0.003 0.000 0.286 102 G C -1.470 173.391 174.900 -0.064 0.000 1.241 102 G CA 0.126 45.175 45.100 -0.085 0.000 0.887 102 G HN 1.239 nan 8.290 nan 0.000 0.484 103 A N -2.162 120.626 122.820 -0.053 0.000 2.572 103 A HA 0.842 5.164 4.320 0.003 0.000 0.295 103 A C 0.736 178.312 177.584 -0.013 0.000 1.072 103 A CA 0.639 52.657 52.037 -0.031 0.000 0.691 103 A CB 1.082 20.070 19.000 -0.019 0.000 1.291 103 A HN 2.726 nan 8.150 nan 0.000 0.404 104 G N 0.339 109.142 108.800 0.004 0.000 2.198 104 G HA2 -0.246 3.716 3.960 0.003 0.000 0.260 104 G HA3 -0.246 3.716 3.960 0.003 0.000 0.260 104 G C 0.681 175.635 174.900 0.090 0.000 1.025 104 G CA 0.882 46.011 45.100 0.048 0.000 0.769 104 G HN 0.824 nan 8.290 nan 0.000 0.507 105 M N -1.236 118.376 119.600 0.020 0.000 2.492 105 M HA 0.090 4.572 4.480 0.003 0.000 0.262 105 M C 2.486 178.790 176.300 0.006 0.000 1.090 105 M CA 1.435 56.739 55.300 0.007 0.000 1.110 105 M CB -0.188 32.362 32.600 -0.084 0.000 1.407 105 M HN 0.178 nan 8.290 nan 0.000 0.470 106 K N 1.045 121.437 120.400 -0.013 0.000 2.074 106 K HA -0.124 4.198 4.320 0.003 0.000 0.209 106 K C 1.874 178.432 176.600 -0.070 0.000 1.048 106 K CA 1.916 58.179 56.287 -0.040 0.000 0.926 106 K CB -0.287 32.191 32.500 -0.037 0.000 0.713 106 K HN 0.360 nan 8.250 nan 0.000 0.444 107 S N -0.170 115.463 115.700 -0.112 0.000 2.634 107 S HA 0.043 4.515 4.470 0.003 0.000 0.221 107 S C -0.089 174.172 174.600 -0.566 0.000 0.952 107 S CA -0.322 57.711 58.200 -0.279 0.000 0.930 107 S CB -0.093 62.929 63.200 -0.296 0.000 0.780 107 S HN 0.168 nan 8.310 nan 0.000 0.498 108 H N 1.868 120.933 119.070 -0.007 0.000 2.448 108 H HA 0.288 4.836 4.556 -0.014 0.000 0.237 108 H C -2.211 173.079 175.328 -0.064 0.000 1.391 108 H CA -1.541 54.510 56.048 0.004 0.000 1.477 108 H CB 1.218 30.985 29.762 0.008 0.000 1.520 108 H HN 0.276 nan 8.280 nan 0.000 0.502 109 P HA -0.104 nan 4.420 nan 0.000 0.222 109 P C 1.661 178.973 177.300 0.020 0.000 1.147 109 P CA 0.863 63.964 63.100 0.002 0.000 0.790 109 P CB 0.094 31.797 31.700 0.004 0.000 0.780 110 G N 0.418 109.266 108.800 0.082 0.000 2.470 110 G HA2 -0.186 3.776 3.960 0.003 0.000 0.220 110 G HA3 -0.186 3.776 3.960 0.003 0.000 0.220 110 G C 1.631 176.515 174.900 -0.026 0.000 1.121 110 G CA 0.411 45.591 45.100 0.133 0.000 0.766 110 G HN 0.184 nan 8.290 nan 0.000 0.553 111 V N 0.900 120.603 119.914 -0.352 0.000 2.295 111 V HA -0.186 3.936 4.120 0.003 0.000 0.246 111 V C 3.134 179.264 176.094 0.060 0.000 1.049 111 V CA 2.388 64.506 62.300 -0.303 0.000 1.024 111 V CB -0.945 30.616 31.823 -0.437 0.000 0.648 111 V HN 0.381 nan 8.190 nan 0.000 0.447 112 T N 0.432 114.980 114.554 -0.009 0.000 2.708 112 T HA -0.172 4.180 4.350 0.003 0.000 0.266 112 T C 2.073 176.850 174.700 0.127 0.000 1.037 112 T CA 1.678 63.794 62.100 0.026 0.000 1.146 112 T CB -0.490 68.353 68.868 -0.041 0.000 0.865 112 T HN 0.565 nan 8.240 nan 0.000 0.435 113 A N 1.612 124.492 122.820 0.101 0.000 1.908 113 A HA -0.167 4.155 4.320 0.003 0.000 0.218 113 A C 2.197 179.866 177.584 0.142 0.000 1.181 113 A CA 1.709 53.812 52.037 0.110 0.000 0.627 113 A CB -0.565 18.488 19.000 0.088 0.000 0.818 113 A HN 0.575 nan 8.150 nan 0.000 0.445 114 E N -1.675 118.628 120.200 0.173 0.000 2.208 114 E HA -0.116 4.236 4.350 0.003 0.000 0.193 114 E C 1.689 178.379 176.600 0.151 0.000 0.988 114 E CA 0.841 57.296 56.400 0.092 0.000 0.828 114 E CB -0.212 29.473 29.700 -0.025 0.000 0.763 114 E HN 0.744 nan 8.360 nan 0.000 0.478 115 F N 1.178 121.270 119.950 0.237 0.000 2.134 115 F HA -0.244 4.286 4.527 0.005 0.000 0.299 115 F C 2.142 178.002 175.800 0.101 0.000 1.097 115 F CA 1.175 59.323 58.000 0.247 0.000 1.264 115 F CB 0.120 39.231 39.000 0.185 0.000 1.001 115 F HN -0.034 nan 8.300 nan 0.000 0.479 116 M N 0.101 119.935 119.600 0.390 0.000 2.132 116 M HA -0.149 4.334 4.480 0.003 0.000 0.263 116 M C 1.989 178.345 176.300 0.092 0.000 1.065 116 M CA 1.478 56.921 55.300 0.239 0.000 1.122 116 M CB -1.457 31.247 32.600 0.174 0.000 1.365 116 M HN 0.233 nan 8.290 nan 0.000 0.411 117 E N 0.726 120.964 120.200 0.063 0.000 2.077 117 E HA -0.121 4.231 4.350 0.003 0.000 0.193 117 E C 2.170 178.749 176.600 -0.035 0.000 0.989 117 E CA 1.311 57.716 56.400 0.008 0.000 0.800 117 E CB -0.159 29.541 29.700 -0.000 0.000 0.746 117 E HN 0.511 nan 8.360 nan 0.000 0.452 118 A N 0.847 123.623 122.820 -0.074 0.000 1.883 118 A HA -0.189 4.133 4.320 0.003 0.000 0.217 118 A C 2.075 179.595 177.584 -0.106 0.000 1.186 118 A CA 1.243 53.208 52.037 -0.121 0.000 0.624 118 A CB -0.445 18.444 19.000 -0.185 0.000 0.822 118 A HN 0.117 nan 8.150 nan 0.000 0.444 119 L N -0.511 120.642 121.223 -0.115 0.000 2.156 119 L HA -0.015 4.327 4.340 0.003 0.000 0.208 119 L C 2.514 179.363 176.870 -0.036 0.000 1.095 119 L CA 1.809 56.597 54.840 -0.086 0.000 0.770 119 L CB -0.728 41.281 42.059 -0.083 0.000 0.914 119 L HN 0.513 nan 8.230 nan 0.000 0.439 120 R N -0.141 120.349 120.500 -0.017 0.000 2.105 120 R HA -0.179 4.163 4.340 0.003 0.000 0.239 120 R C 1.319 177.609 176.300 -0.016 0.000 1.135 120 R CA 1.737 57.833 56.100 -0.006 0.000 0.967 120 R CB -0.177 30.125 30.300 0.003 0.000 0.861 120 R HN 0.301 nan 8.270 nan 0.000 0.442 121 D N 0.139 120.522 120.400 -0.027 0.000 2.348 121 D HA -0.070 4.572 4.640 0.003 0.000 0.216 121 D C 1.198 177.482 176.300 -0.027 0.000 0.970 121 D CA 0.972 54.956 54.000 -0.028 0.000 0.889 121 D CB 0.478 41.255 40.800 -0.037 0.000 0.912 121 D HN 0.307 nan 8.370 nan 0.000 0.524 122 V N -2.456 117.440 119.914 -0.029 0.000 3.006 122 V HA 0.253 4.375 4.120 0.003 0.000 0.357 122 V C 0.509 176.592 176.094 -0.019 0.000 1.377 122 V CA -0.578 61.708 62.300 -0.025 0.000 1.198 122 V CB -0.668 31.138 31.823 -0.029 0.000 1.216 122 V HN 0.114 nan 8.190 nan 0.000 0.520 123 N N 0.333 119.024 118.700 -0.015 0.000 2.716 123 N HA -0.165 4.577 4.740 0.003 0.000 0.250 123 N C -0.259 175.246 175.510 -0.008 0.000 1.033 123 N CA 0.656 53.700 53.050 -0.009 0.000 0.727 123 N CB -0.349 38.134 38.487 -0.008 0.000 0.950 123 N HN 0.530 nan 8.380 nan 0.000 0.541 124 V N 1.761 121.669 119.914 -0.010 0.000 2.383 124 V HA 0.167 4.289 4.120 0.003 0.000 0.275 124 V C 0.676 176.773 176.094 0.005 0.000 1.036 124 V CA -0.641 61.655 62.300 -0.006 0.000 0.889 124 V CB 1.399 33.212 31.823 -0.015 0.000 0.985 124 V HN 0.254 nan 8.190 nan 0.000 0.459 125 N N 4.890 123.595 118.700 0.007 0.000 2.458 125 N HA 0.312 5.054 4.740 0.003 0.000 0.270 125 N C -0.681 174.843 175.510 0.023 0.000 1.102 125 N CA -0.542 52.516 53.050 0.013 0.000 0.967 125 N CB 0.819 39.310 38.487 0.007 0.000 1.078 125 N HN 0.576 nan 8.380 nan 0.000 0.471 126 I N 3.553 124.146 120.570 0.037 0.000 2.322 126 I HA 0.047 4.219 4.170 0.003 0.000 0.292 126 I C 1.240 177.375 176.117 0.030 0.000 1.060 126 I CA -0.093 61.239 61.300 0.054 0.000 1.309 126 I CB 1.054 39.104 38.000 0.084 0.000 1.415 126 I HN 0.606 nan 8.210 nan 0.000 0.492 127 E N 5.331 125.543 120.200 0.020 0.000 2.140 127 E HA 0.150 4.502 4.350 0.003 0.000 0.191 127 E C -0.493 176.105 176.600 -0.002 0.000 0.973 127 E CA 0.736 57.137 56.400 0.002 0.000 0.829 127 E CB 0.408 30.102 29.700 -0.010 0.000 0.781 127 E HN 0.408 nan 8.360 nan 0.000 0.466 128 L N 0.410 121.635 121.223 0.002 0.000 2.506 128 L HA 0.448 4.790 4.340 0.003 0.000 0.257 128 L C -1.122 175.745 176.870 -0.005 0.000 0.964 128 L CA -0.324 54.512 54.840 -0.007 0.000 0.836 128 L CB 2.378 44.427 42.059 -0.017 0.000 1.384 128 L HN -0.097 nan 8.230 nan 0.000 0.410 129 I N 0.825 121.383 120.570 -0.021 0.000 2.608 129 I HA 0.736 4.908 4.170 0.003 0.000 0.295 129 I C -0.531 175.550 176.117 -0.060 0.000 1.049 129 I CA -0.464 60.807 61.300 -0.048 0.000 1.063 129 I CB 2.223 40.189 38.000 -0.058 0.000 1.248 129 I HN 0.535 nan 8.210 nan 0.000 0.424 130 S N 3.039 118.689 115.700 -0.084 0.000 2.541 130 S HA 0.808 5.280 4.470 0.003 0.000 0.271 130 S C -0.808 173.725 174.600 -0.112 0.000 1.133 130 S CA -0.380 57.773 58.200 -0.079 0.000 0.876 130 S CB 1.926 65.095 63.200 -0.053 0.000 1.105 130 S HN 0.792 nan 8.310 nan 0.000 0.470 131 T N 0.006 114.498 114.554 -0.103 0.000 2.883 131 T HA 0.887 5.239 4.350 0.003 0.000 0.296 131 T C -0.363 174.284 174.700 -0.089 0.000 1.117 131 T CA -0.317 61.711 62.100 -0.120 0.000 1.006 131 T CB 1.357 70.147 68.868 -0.130 0.000 1.191 131 T HN 1.222 nan 8.240 nan 0.000 0.508 132 S N 0.130 115.777 115.700 -0.088 0.000 2.794 132 S HA 0.522 4.994 4.470 0.003 0.000 0.299 132 S C 0.322 174.881 174.600 -0.068 0.000 1.179 132 S CA -0.777 57.381 58.200 -0.069 0.000 0.838 132 S CB 1.202 64.367 63.200 -0.059 0.000 1.206 132 S HN 0.609 nan 8.310 nan 0.000 0.523 133 E N 0.706 120.873 120.200 -0.055 0.000 2.267 133 E HA -0.033 4.319 4.350 0.003 0.000 0.197 133 E C 1.381 177.949 176.600 -0.052 0.000 0.998 133 E CA 1.793 58.164 56.400 -0.049 0.000 0.830 133 E CB -0.663 29.014 29.700 -0.038 0.000 0.751 133 E HN 0.700 nan 8.360 nan 0.000 0.491 134 I N -2.696 117.840 120.570 -0.057 0.000 4.154 134 I HA 0.347 4.519 4.170 0.003 0.000 0.334 134 I C 0.507 176.578 176.117 -0.075 0.000 1.371 134 I CA -0.565 60.700 61.300 -0.059 0.000 1.110 134 I CB 0.408 38.381 38.000 -0.045 0.000 1.085 134 I HN -0.151 nan 8.210 nan 0.000 0.398 135 R N 1.331 121.776 120.500 -0.091 0.000 2.663 135 R HA 0.587 4.929 4.340 0.003 0.000 0.267 135 R C -2.204 174.000 176.300 -0.160 0.000 1.038 135 R CA -0.752 55.283 56.100 -0.110 0.000 0.886 135 R CB 1.869 32.123 30.300 -0.078 0.000 1.249 135 R HN 0.149 nan 8.270 nan 0.000 0.463 136 I N 2.356 122.791 120.570 -0.226 0.000 2.330 136 I HA 0.287 4.459 4.170 0.003 0.000 0.289 136 I C -0.501 175.408 176.117 -0.347 0.000 1.001 136 I CA -0.629 60.430 61.300 -0.401 0.000 1.193 136 I CB 2.083 39.632 38.000 -0.753 0.000 1.345 136 I HN 0.568 nan 8.210 nan 0.000 0.461 137 S N 5.614 121.169 115.700 -0.241 0.000 2.500 137 S HA 0.714 5.186 4.470 0.003 0.000 0.301 137 S C -0.430 174.131 174.600 -0.064 0.000 1.092 137 S CA -0.697 57.447 58.200 -0.093 0.000 1.030 137 S CB 2.228 65.400 63.200 -0.048 0.000 1.031 137 S HN 0.452 nan 8.310 nan 0.000 0.483 138 V N 1.123 121.077 119.914 0.067 0.000 2.914 138 V HA 0.713 4.835 4.120 0.003 0.000 0.314 138 V C -1.129 175.007 176.094 0.070 0.000 1.084 138 V CA -1.024 61.327 62.300 0.085 0.000 0.963 138 V CB 1.444 33.385 31.823 0.196 0.000 1.025 138 V HN 0.763 nan 8.190 nan 0.000 0.432 139 L N 4.439 125.685 121.223 0.038 0.000 2.322 139 L HA 0.775 5.117 4.340 0.003 0.000 0.281 139 L C -0.271 176.609 176.870 0.017 0.000 1.014 139 L CA -0.533 54.316 54.840 0.016 0.000 0.815 139 L CB 1.594 43.647 42.059 -0.012 0.000 1.247 139 L HN 0.871 nan 8.230 nan 0.000 0.421 140 I N -1.121 119.456 120.570 0.011 0.000 3.352 140 I HA 0.573 4.745 4.170 0.003 0.000 0.316 140 I C -0.650 175.462 176.117 -0.008 0.000 1.214 140 I CA -1.357 59.947 61.300 0.007 0.000 0.934 140 I CB 1.724 39.734 38.000 0.018 0.000 1.310 140 I HN 0.365 nan 8.210 nan 0.000 0.475 141 R N 2.056 122.550 120.500 -0.010 0.000 2.623 141 R HA 0.056 4.398 4.340 0.003 0.000 0.271 141 R C 1.125 177.417 176.300 -0.013 0.000 1.043 141 R CA 0.330 56.421 56.100 -0.016 0.000 1.083 141 R CB 0.413 30.704 30.300 -0.014 0.000 0.974 141 R HN 0.900 nan 8.270 nan 0.000 0.436 142 E N 1.494 121.683 120.200 -0.017 0.000 2.204 142 E HA -0.213 4.139 4.350 0.003 0.000 0.195 142 E C -0.033 176.564 176.600 -0.006 0.000 0.990 142 E CA 1.200 57.594 56.400 -0.011 0.000 0.821 142 E CB 0.078 29.769 29.700 -0.014 0.000 0.750 142 E HN 0.413 nan 8.360 nan 0.000 0.477 143 D N 1.328 121.723 120.400 -0.007 0.000 2.310 143 D HA -0.097 4.545 4.640 0.003 0.000 0.212 143 D C 0.796 177.094 176.300 -0.004 0.000 0.965 143 D CA 0.775 54.772 54.000 -0.005 0.000 0.879 143 D CB -0.099 40.698 40.800 -0.005 0.000 0.921 143 D HN 0.267 nan 8.370 nan 0.000 0.510 144 D N -0.206 120.192 120.400 -0.004 0.000 2.340 144 D HA 0.079 4.721 4.640 0.003 0.000 0.217 144 D C 2.140 178.439 176.300 -0.002 0.000 1.081 144 D CA -0.110 53.887 54.000 -0.004 0.000 0.842 144 D CB 0.484 41.281 40.800 -0.005 0.000 0.934 144 D HN 0.235 nan 8.370 nan 0.000 0.511 145 L N 0.606 121.831 121.223 0.002 0.000 2.079 145 L HA -0.197 4.145 4.340 0.003 0.000 0.210 145 L C 1.834 178.711 176.870 0.011 0.000 1.081 145 L CA 1.126 55.971 54.840 0.008 0.000 0.752 145 L CB -0.096 41.970 42.059 0.012 0.000 0.896 145 L HN -0.117 nan 8.230 nan 0.000 0.433 146 D N -0.074 120.331 120.400 0.009 0.000 2.123 146 D HA -0.111 4.531 4.640 0.003 0.000 0.200 146 D C 2.255 178.560 176.300 0.008 0.000 0.976 146 D CA 1.405 55.411 54.000 0.011 0.000 0.831 146 D CB -0.094 40.709 40.800 0.005 0.000 0.974 146 D HN 0.275 nan 8.370 nan 0.000 0.469 147 A N 0.868 123.688 122.820 -0.001 0.000 1.933 147 A HA -0.031 4.291 4.320 0.003 0.000 0.218 147 A C 2.255 179.831 177.584 -0.014 0.000 1.175 147 A CA 2.142 54.174 52.037 -0.007 0.000 0.628 147 A CB -0.692 18.300 19.000 -0.012 0.000 0.814 147 A HN 0.230 nan 8.150 nan 0.000 0.444 148 A N -0.159 122.650 122.820 -0.019 0.000 1.873 148 A HA 0.209 4.531 4.320 0.003 0.000 0.215 148 A C 2.521 180.077 177.584 -0.046 0.000 1.186 148 A CA 2.001 54.009 52.037 -0.049 0.000 0.616 148 A CB -1.047 17.927 19.000 -0.045 0.000 0.823 148 A HN 1.023 nan 8.150 nan 0.000 0.442 149 A N -0.325 122.500 122.820 0.008 0.000 1.902 149 A HA -0.142 4.180 4.320 0.003 0.000 0.217 149 A C 2.248 179.924 177.584 0.154 0.000 1.181 149 A CA 1.497 53.575 52.037 0.068 0.000 0.623 149 A CB -0.460 18.608 19.000 0.113 0.000 0.818 149 A HN 0.528 nan 8.150 nan 0.000 0.443 150 R N -0.620 119.940 120.500 0.101 0.000 2.096 150 R HA -0.075 4.267 4.340 0.003 0.000 0.235 150 R C 2.436 178.779 176.300 0.072 0.000 1.127 150 R CA 1.155 57.311 56.100 0.094 0.000 0.968 150 R CB -0.408 29.910 30.300 0.029 0.000 0.861 150 R HN 0.520 nan 8.270 nan 0.000 0.440 151 A N 0.968 123.795 122.820 0.012 0.000 1.930 151 A HA -0.098 4.224 4.320 0.003 0.000 0.217 151 A C 2.117 179.683 177.584 -0.030 0.000 1.175 151 A CA 1.042 53.062 52.037 -0.028 0.000 0.627 151 A CB -0.367 18.591 19.000 -0.071 0.000 0.815 151 A HN 0.164 nan 8.150 nan 0.000 0.443 152 L N -1.661 119.545 121.223 -0.028 0.000 2.072 152 L HA -0.135 4.207 4.340 0.003 0.000 0.205 152 L C 2.640 179.592 176.870 0.137 0.000 1.079 152 L CA 1.102 55.955 54.840 0.023 0.000 0.752 152 L CB -0.739 41.271 42.059 -0.082 0.000 0.906 152 L HN 0.444 nan 8.230 nan 0.000 0.436 153 H N 0.387 119.507 119.070 0.082 0.000 2.352 153 H HA -0.162 4.398 4.556 0.006 0.000 0.299 153 H C 2.154 177.525 175.328 0.071 0.000 1.097 153 H CA 1.719 57.821 56.048 0.090 0.000 1.311 153 H CB 0.141 29.929 29.762 0.044 0.000 1.377 153 H HN 0.469 nan 8.280 nan 0.000 0.504 154 E N 0.318 120.604 120.200 0.143 0.000 2.072 154 E HA -0.194 4.158 4.350 0.003 0.000 0.191 154 E C 2.323 178.912 176.600 -0.018 0.000 0.985 154 E CA 0.728 57.158 56.400 0.051 0.000 0.801 154 E CB 0.012 29.718 29.700 0.011 0.000 0.750 154 E HN 0.244 nan 8.360 nan 0.000 0.452 155 Q N 0.156 119.899 119.800 -0.096 0.000 2.135 155 Q HA -0.134 4.208 4.340 0.003 0.000 0.204 155 Q C 0.994 176.728 176.000 -0.444 0.000 0.981 155 Q CA 1.556 57.155 55.803 -0.341 0.000 0.856 155 Q CB -0.040 28.352 28.738 -0.577 0.000 0.902 155 Q HN 0.262 nan 8.270 nan 0.000 0.425 156 F N -0.092 119.883 119.950 0.043 0.000 2.653 156 F HA 0.265 4.799 4.527 0.013 0.000 0.304 156 F C 0.112 175.944 175.800 0.053 0.000 1.092 156 F CA -0.415 57.627 58.000 0.069 0.000 1.279 156 F CB 0.557 39.599 39.000 0.070 0.000 1.044 156 F HN -0.097 nan 8.300 nan 0.000 0.564 157 Q N 0.996 120.892 119.800 0.161 0.000 2.451 157 Q HA -0.199 4.143 4.340 0.003 0.000 0.305 157 Q C -0.309 175.779 176.000 0.146 0.000 1.345 157 Q CA 0.597 56.471 55.803 0.119 0.000 0.854 157 Q CB -1.904 26.875 28.738 0.069 0.000 1.162 157 Q HN 0.524 nan 8.270 nan 0.000 0.440 164 A N 2.248 125.087 122.820 0.031 0.000 2.312 164 A HA 0.684 5.006 4.320 0.003 0.000 0.328 164 A C -0.097 177.504 177.584 0.029 0.000 1.158 164 A CA 0.073 52.123 52.037 0.022 0.000 0.821 164 A CB 1.193 20.199 19.000 0.011 0.000 1.170 164 A HN 0.493 nan 8.150 nan 0.000 0.490 165 V N -0.221 119.711 119.914 0.030 0.000 2.925 165 V HA 0.726 4.848 4.120 0.003 0.000 0.311 165 V C -0.405 175.713 176.094 0.040 0.000 1.104 165 V CA -0.848 61.478 62.300 0.043 0.000 0.954 165 V CB 1.126 32.995 31.823 0.077 0.000 1.022 165 V HN 0.685 nan 8.190 nan 0.000 0.427 166 V N 3.810 123.744 119.914 0.033 0.000 2.614 166 V HA 0.203 4.325 4.120 0.003 0.000 0.291 166 V C -0.176 175.957 176.094 0.064 0.000 1.049 166 V CA -0.198 62.116 62.300 0.024 0.000 1.038 166 V CB 1.086 32.906 31.823 -0.005 0.000 0.980 166 V HN 0.930 nan 8.190 nan 0.000 0.481 167 Y N 5.202 125.468 120.300 -0.057 0.000 2.496 167 Y HA 0.492 5.043 4.550 0.001 0.000 0.334 167 Y C 0.268 176.150 175.900 -0.029 0.000 1.080 167 Y CA 0.075 58.170 58.100 -0.007 0.000 1.355 167 Y CB 0.146 38.568 38.460 -0.063 0.000 1.193 167 Y HN 0.754 nan 8.280 nan 0.000 0.523 168 A N 0.000 122.463 122.820 -0.594 0.000 2.254 168 A HA 0.000 4.322 4.320 0.003 0.000 0.244 168 A CA 0.000 51.750 52.037 -0.479 0.000 0.836 168 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486