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 2wdv_1_D DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.517 175.510 0.012 0.000 1.280 11 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 11 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 12 G N -0.560 108.254 108.800 0.023 0.000 2.453 12 G HA2 -0.018 3.942 3.960 0.001 0.000 0.215 12 G HA3 -0.018 3.942 3.960 0.001 0.000 0.215 12 G C 1.009 175.956 174.900 0.078 0.000 1.147 12 G CA 0.935 46.061 45.100 0.044 0.000 0.802 12 G HN 0.351 nan 8.290 nan 0.000 0.535 13 V N 0.450 120.402 119.914 0.064 0.000 2.332 13 V HA -0.254 3.867 4.120 0.001 0.000 0.248 13 V C 2.398 178.590 176.094 0.164 0.000 1.055 13 V CA 2.087 64.436 62.300 0.081 0.000 1.038 13 V CB -0.761 31.091 31.823 0.049 0.000 0.651 13 V HN 0.528 nan 8.190 nan 0.000 0.450 14 H N -0.008 119.080 119.070 0.030 0.000 2.293 14 H HA -0.193 4.363 4.556 0.000 0.000 0.300 14 H C 2.272 177.610 175.328 0.016 0.000 1.082 14 H CA 2.095 58.152 56.048 0.016 0.000 1.308 14 H CB 0.076 29.825 29.762 -0.022 0.000 1.375 14 H HN 0.398 nan 8.280 nan 0.000 0.495 15 D N 0.146 120.561 120.400 0.026 0.000 2.116 15 D HA -0.176 4.464 4.640 0.001 0.000 0.193 15 D C 2.049 178.340 176.300 -0.015 0.000 0.998 15 D CA 0.961 54.925 54.000 -0.060 0.000 0.836 15 D CB -0.790 39.976 40.800 -0.057 0.000 0.951 15 D HN 0.304 nan 8.370 nan 0.000 0.449 16 F N 1.058 120.967 119.950 -0.067 0.000 2.091 16 F HA -0.190 4.338 4.527 0.001 0.000 0.299 16 F C 2.153 177.920 175.800 -0.055 0.000 1.103 16 F CA 1.364 59.336 58.000 -0.047 0.000 1.228 16 F CB -0.163 38.825 39.000 -0.020 0.000 0.984 16 F HN -0.059 nan 8.300 nan 0.000 0.477 17 I N -0.422 120.192 120.570 0.073 0.000 2.233 17 I HA -0.290 3.881 4.170 0.001 0.000 0.243 17 I C 2.403 178.446 176.117 -0.123 0.000 1.093 17 I CA 1.050 62.335 61.300 -0.025 0.000 1.380 17 I CB -0.619 37.399 38.000 0.031 0.000 1.067 17 I HN 0.181 nan 8.210 nan 0.000 0.413 18 L N 0.212 121.331 121.223 -0.174 0.000 1.989 18 L HA -0.238 4.103 4.340 0.001 0.000 0.211 18 L C 2.685 179.493 176.870 -0.104 0.000 1.071 18 L CA 1.271 56.014 54.840 -0.163 0.000 0.749 18 L CB -0.696 41.226 42.059 -0.228 0.000 0.890 18 L HN 0.080 nan 8.230 nan 0.000 0.431 19 V N -0.075 119.747 119.914 -0.153 0.000 2.278 19 V HA -0.363 3.757 4.120 0.001 0.000 0.251 19 V C 2.613 178.669 176.094 -0.064 0.000 1.062 19 V CA 2.109 64.305 62.300 -0.174 0.000 1.038 19 V CB -0.584 31.069 31.823 -0.284 0.000 0.646 19 V HN 0.416 nan 8.190 nan 0.000 0.447 20 R N -0.589 119.812 120.500 -0.167 0.000 2.115 20 R HA 0.039 4.379 4.340 0.001 0.000 0.226 20 R C 2.341 178.620 176.300 -0.037 0.000 1.100 20 R CA 1.178 57.200 56.100 -0.131 0.000 0.980 20 R CB -0.499 29.632 30.300 -0.281 0.000 0.875 20 R HN 0.558 nan 8.270 nan 0.000 0.445 21 A N 0.542 123.342 122.820 -0.033 0.000 1.873 21 A HA -0.171 4.150 4.320 0.001 0.000 0.215 21 A C 2.204 179.810 177.584 0.037 0.000 1.186 21 A CA 1.996 54.032 52.037 -0.001 0.000 0.616 21 A CB -1.038 17.953 19.000 -0.015 0.000 0.823 21 A HN 0.467 nan 8.150 nan 0.000 0.442 22 T N -1.776 112.819 114.554 0.068 0.000 2.788 22 T HA 0.020 4.370 4.350 0.001 0.000 0.268 22 T C 1.923 176.672 174.700 0.081 0.000 1.044 22 T CA 1.664 63.826 62.100 0.102 0.000 1.139 22 T CB -0.608 68.366 68.868 0.176 0.000 0.867 22 T HN 0.567 nan 8.240 nan 0.000 0.454 23 A N 1.461 124.349 122.820 0.113 0.000 1.933 23 A HA 0.136 4.456 4.320 0.001 0.000 0.218 23 A C 2.379 179.985 177.584 0.036 0.000 1.175 23 A CA 1.237 53.296 52.037 0.038 0.000 0.628 23 A CB -0.803 18.263 19.000 0.110 0.000 0.814 23 A HN 0.598 nan 8.150 nan 0.000 0.444 24 I N -0.615 119.984 120.570 0.050 0.000 2.252 24 I HA -0.200 3.971 4.170 0.001 0.000 0.245 24 I C 2.345 178.517 176.117 0.091 0.000 1.102 24 I CA 0.979 62.315 61.300 0.060 0.000 1.385 24 I CB -0.343 37.686 38.000 0.048 0.000 1.064 24 I HN 0.148 nan 8.210 nan 0.000 0.414 25 V N 1.183 121.153 119.914 0.093 0.000 2.255 25 V HA -0.294 3.827 4.120 0.001 0.000 0.247 25 V C 2.415 178.622 176.094 0.189 0.000 1.051 25 V CA 1.840 64.228 62.300 0.146 0.000 1.018 25 V CB -0.545 31.346 31.823 0.113 0.000 0.641 25 V HN 0.368 nan 8.190 nan 0.000 0.445 26 L N -0.445 120.840 121.223 0.103 0.000 2.079 26 L HA -0.197 4.143 4.340 0.001 0.000 0.210 26 L C 2.620 179.562 176.870 0.119 0.000 1.081 26 L CA 1.909 56.800 54.840 0.086 0.000 0.752 26 L CB -1.027 41.013 42.059 -0.031 0.000 0.896 26 L HN 0.385 nan 8.230 nan 0.000 0.433 27 T N 0.432 115.042 114.554 0.093 0.000 2.684 27 T HA -0.174 4.176 4.350 0.001 0.000 0.267 27 T C 1.969 176.750 174.700 0.134 0.000 1.036 27 T CA 1.301 63.458 62.100 0.094 0.000 1.148 27 T CB -0.247 68.667 68.868 0.076 0.000 0.863 27 T HN 0.215 nan 8.240 nan 0.000 0.436 28 L N -0.468 120.872 121.223 0.195 0.000 2.046 28 L HA -0.105 4.235 4.340 0.001 0.000 0.208 28 L C 2.383 179.388 176.870 0.224 0.000 1.077 28 L CA 1.560 56.568 54.840 0.279 0.000 0.747 28 L CB -0.640 41.660 42.059 0.403 0.000 0.896 28 L HN 0.277 nan 8.230 nan 0.000 0.432 29 Y N 0.620 120.881 120.300 -0.065 0.000 2.242 29 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 29 Y C 2.376 178.180 175.900 -0.161 0.000 1.137 29 Y CA 1.352 59.125 58.100 -0.546 0.000 1.181 29 Y CB -0.075 38.085 38.460 -0.501 0.000 0.989 29 Y HN -0.000 nan 8.280 nan 0.000 0.527 30 I N -0.497 120.083 120.570 0.016 0.000 2.252 30 I HA -0.307 3.863 4.170 0.001 0.000 0.245 30 I C 2.262 178.377 176.117 -0.004 0.000 1.102 30 I CA 1.187 62.486 61.300 -0.003 0.000 1.385 30 I CB -0.280 37.756 38.000 0.060 0.000 1.064 30 I HN 0.227 nan 8.210 nan 0.000 0.414 31 I N -0.267 120.330 120.570 0.045 0.000 2.208 31 I HA -0.374 3.797 4.170 0.001 0.000 0.245 31 I C 2.574 178.740 176.117 0.081 0.000 1.097 31 I CA 1.716 63.059 61.300 0.072 0.000 1.363 31 I CB -0.423 37.644 38.000 0.112 0.000 1.051 31 I HN 0.251 nan 8.210 nan 0.000 0.413 32 Y N 1.109 121.366 120.300 -0.072 0.000 2.114 32 Y HA -0.301 4.250 4.550 0.000 0.000 0.284 32 Y C 2.614 178.463 175.900 -0.084 0.000 1.143 32 Y CA 1.792 59.849 58.100 -0.071 0.000 1.135 32 Y CB -0.057 38.288 38.460 -0.191 0.000 0.980 32 Y HN 0.010 nan 8.280 nan 0.000 0.499 33 M N -1.184 118.333 119.600 -0.139 0.000 2.132 33 M HA -0.160 4.320 4.480 0.001 0.000 0.263 33 M C 2.245 178.639 176.300 0.155 0.000 1.065 33 M CA 1.044 56.317 55.300 -0.045 0.000 1.122 33 M CB -1.279 31.279 32.600 -0.069 0.000 1.365 33 M HN 0.245 nan 8.290 nan 0.000 0.411 34 V N 0.739 120.699 119.914 0.077 0.000 2.392 34 V HA -0.208 3.912 4.120 0.001 0.000 0.249 34 V C 2.582 178.712 176.094 0.060 0.000 1.059 34 V CA 2.109 64.461 62.300 0.087 0.000 1.051 34 V CB -1.348 30.492 31.823 0.028 0.000 0.658 34 V HN 0.575 nan 8.190 nan 0.000 0.455 35 G N -0.621 108.177 108.800 -0.003 0.000 2.480 35 G HA2 -0.361 3.599 3.960 0.001 0.000 0.216 35 G HA3 -0.361 3.599 3.960 0.001 0.000 0.216 35 G C 1.518 176.360 174.900 -0.097 0.000 1.200 35 G CA 1.218 46.287 45.100 -0.051 0.000 0.782 35 G HN 0.515 nan 8.290 nan 0.000 0.554 36 F N 0.999 120.742 119.950 -0.346 0.000 2.043 36 F HA -0.068 4.459 4.527 0.000 0.000 0.297 36 F C 2.378 177.947 175.800 -0.386 0.000 1.121 36 F CA 1.612 59.293 58.000 -0.531 0.000 1.199 36 F CB -0.565 37.782 39.000 -1.089 0.000 0.968 36 F HN 0.110 nan 8.300 nan 0.000 0.478 37 F N 1.016 120.709 119.950 -0.428 0.000 2.025 37 F HA -0.192 4.336 4.527 0.001 0.000 0.297 37 F C 2.587 178.172 175.800 -0.360 0.000 1.132 37 F CA 1.945 59.689 58.000 -0.427 0.000 1.191 37 F CB -1.381 37.547 39.000 -0.120 0.000 0.963 37 F HN 0.065 nan 8.300 nan 0.000 0.481 38 A N -0.843 121.965 122.820 -0.020 0.000 2.258 38 A HA 0.097 4.417 4.320 0.001 0.000 0.206 38 A C 0.592 178.108 177.584 -0.114 0.000 1.222 38 A CA 1.278 53.281 52.037 -0.056 0.000 0.822 38 A CB -1.393 17.592 19.000 -0.025 0.000 0.804 38 A HN 0.374 nan 8.150 nan 0.000 0.483 39 T N -3.730 110.702 114.554 -0.204 0.000 3.686 39 T HA 0.428 4.779 4.350 0.001 0.000 0.248 39 T C -0.117 174.407 174.700 -0.293 0.000 1.090 39 T CA 0.323 62.306 62.100 -0.195 0.000 1.659 39 T CB -0.338 68.449 68.868 -0.136 0.000 0.780 39 T HN 0.783 nan 8.240 nan 0.000 0.632 40 S N -0.799 114.700 115.700 -0.334 0.000 2.857 40 S HA 0.517 4.987 4.470 0.001 0.000 0.238 40 S C 1.556 176.014 174.600 -0.238 0.000 0.875 40 S CA 0.412 58.395 58.200 -0.361 0.000 1.368 40 S CB -0.474 62.281 63.200 -0.742 0.000 1.238 40 S HN 1.571 nan 8.310 nan 0.000 0.635 41 G N 2.968 111.666 108.800 -0.171 0.000 2.651 41 G HA2 -0.339 3.622 3.960 0.001 0.000 0.387 41 G HA3 -0.339 3.622 3.960 0.001 0.000 0.387 41 G C -0.126 174.719 174.900 -0.091 0.000 1.291 41 G CA 0.789 45.826 45.100 -0.106 0.000 0.958 41 G HN 0.686 nan 8.290 nan 0.000 0.549 42 E N 0.670 120.836 120.200 -0.056 0.000 3.250 42 E HA -0.047 4.303 4.350 0.001 0.000 0.244 42 E C 0.658 177.241 176.600 -0.027 0.000 0.931 42 E CA 0.588 56.969 56.400 -0.032 0.000 0.954 42 E CB -0.135 29.556 29.700 -0.013 0.000 0.894 42 E HN 0.412 nan 8.360 nan 0.000 0.560 43 L N 3.518 124.729 121.223 -0.020 0.000 2.934 43 L HA 0.041 4.382 4.340 0.001 0.000 0.233 43 L C 1.166 178.065 176.870 0.048 0.000 1.358 43 L CA -0.201 54.638 54.840 -0.002 0.000 1.233 43 L CB -0.044 41.994 42.059 -0.036 0.000 1.594 43 L HN 0.332 nan 8.230 nan 0.000 0.439 44 T N -2.150 112.451 114.554 0.079 0.000 2.932 44 T HA -0.149 4.201 4.350 0.001 0.000 0.312 44 T C 1.198 176.017 174.700 0.199 0.000 1.071 44 T CA 0.179 62.352 62.100 0.121 0.000 1.128 44 T CB 0.544 69.476 68.868 0.107 0.000 0.984 44 T HN 0.402 nan 8.240 nan 0.000 0.549 45 Y N 2.370 122.732 120.300 0.103 0.000 2.365 45 Y HA -0.103 4.448 4.550 0.001 0.000 0.287 45 Y C 2.280 178.311 175.900 0.220 0.000 1.162 45 Y CA 2.382 60.577 58.100 0.158 0.000 1.260 45 Y CB -0.066 38.455 38.460 0.100 0.000 0.976 45 Y HN 0.920 nan 8.280 nan 0.000 0.548 46 E N -0.413 119.859 120.200 0.119 0.000 2.060 46 E HA -0.132 4.218 4.350 0.001 0.000 0.189 46 E C 2.240 178.867 176.600 0.045 0.000 0.974 46 E CA 1.435 57.856 56.400 0.035 0.000 0.808 46 E CB -0.157 29.608 29.700 0.109 0.000 0.768 46 E HN 0.405 nan 8.360 nan 0.000 0.453 47 V N -0.512 119.475 119.914 0.121 0.000 2.515 47 V HA -0.170 3.951 4.120 0.001 0.000 0.250 47 V C 2.147 178.391 176.094 0.251 0.000 1.058 47 V CA 1.537 63.935 62.300 0.163 0.000 1.064 47 V CB -1.224 30.697 31.823 0.162 0.000 0.675 47 V HN 0.475 nan 8.190 nan 0.000 0.461 48 W N 0.673 122.014 121.300 0.068 0.000 2.353 48 W HA -0.178 4.483 4.660 0.000 0.000 0.319 48 W C 2.399 178.968 176.519 0.083 0.000 1.207 48 W CA 2.101 59.511 57.345 0.108 0.000 1.291 48 W CB -0.137 29.360 29.460 0.061 0.000 1.159 48 W HN 0.312 nan 8.180 nan 0.000 0.478 49 I N 1.136 121.661 120.570 -0.076 0.000 2.493 49 I HA -0.161 4.010 4.170 0.001 0.000 0.254 49 I C 2.475 178.517 176.117 -0.126 0.000 1.160 49 I CA 1.745 62.919 61.300 -0.210 0.000 1.445 49 I CB -0.740 37.027 38.000 -0.388 0.000 1.086 49 I HN 0.024 nan 8.210 nan 0.000 0.433 50 G N 0.078 108.837 108.800 -0.068 0.000 2.394 50 G HA2 -0.303 3.658 3.960 0.001 0.000 0.215 50 G HA3 -0.303 3.658 3.960 0.001 0.000 0.215 50 G C 1.510 176.371 174.900 -0.066 0.000 1.165 50 G CA 0.469 45.544 45.100 -0.043 0.000 0.784 50 G HN 0.422 nan 8.290 nan 0.000 0.535 51 F N 0.915 120.716 119.950 -0.249 0.000 2.095 51 F HA 0.031 4.558 4.527 0.000 0.000 0.298 51 F C 1.866 177.350 175.800 -0.525 0.000 1.104 51 F CA 1.116 58.843 58.000 -0.454 0.000 1.232 51 F CB -0.221 38.271 39.000 -0.846 0.000 0.987 51 F HN 0.092 nan 8.300 nan 0.000 0.475 52 F N -0.083 119.531 119.950 -0.561 0.000 2.811 52 F HA 0.220 4.747 4.527 0.000 0.000 0.301 52 F C 2.033 177.607 175.800 -0.378 0.000 1.151 52 F CA 0.554 58.201 58.000 -0.588 0.000 1.412 52 F CB -0.526 38.109 39.000 -0.608 0.000 1.113 52 F HN 0.102 nan 8.300 nan 0.000 0.579 53 A N -1.389 121.332 122.820 -0.165 0.000 2.115 53 A HA 0.078 4.398 4.320 0.001 0.000 0.211 53 A C 1.384 178.890 177.584 -0.129 0.000 1.169 53 A CA 0.165 52.135 52.037 -0.113 0.000 0.787 53 A CB -0.396 18.559 19.000 -0.076 0.000 0.858 53 A HN 0.119 nan 8.150 nan 0.000 0.474 54 S N 0.179 115.766 115.700 -0.187 0.000 2.552 54 S HA 0.313 4.783 4.470 0.001 0.000 0.289 54 S C 1.467 175.992 174.600 -0.125 0.000 1.304 54 S CA 0.207 58.319 58.200 -0.145 0.000 1.063 54 S CB 0.862 63.958 63.200 -0.175 0.000 0.848 54 S HN 0.864 nan 8.310 nan 0.000 0.499 55 A N 5.444 128.228 122.820 -0.059 0.000 1.917 55 A HA -0.078 4.242 4.320 0.001 0.000 0.219 55 A C 1.824 179.368 177.584 -0.066 0.000 1.182 55 A CA 1.826 53.829 52.037 -0.057 0.000 0.633 55 A CB -1.105 17.879 19.000 -0.026 0.000 0.819 55 A HN 0.980 nan 8.150 nan 0.000 0.448 56 F N 1.020 120.887 119.950 -0.138 0.000 2.161 56 F HA -0.176 4.352 4.527 0.000 0.000 0.300 56 F C 2.569 178.261 175.800 -0.179 0.000 1.089 56 F CA 2.248 60.166 58.000 -0.137 0.000 1.282 56 F CB -0.262 38.693 39.000 -0.075 0.000 1.010 56 F HN 0.219 nan 8.300 nan 0.000 0.485 57 T N -0.131 114.366 114.554 -0.095 0.000 2.857 57 T HA -0.131 4.219 4.350 0.001 0.000 0.266 57 T C 1.877 176.420 174.700 -0.262 0.000 1.048 57 T CA 1.269 63.171 62.100 -0.330 0.000 1.139 57 T CB -0.117 68.155 68.868 -0.994 0.000 0.874 57 T HN 0.198 nan 8.240 nan 0.000 0.455 58 K N 0.623 120.891 120.400 -0.220 0.000 2.002 58 K HA -0.044 4.276 4.320 0.001 0.000 0.209 58 K C 2.324 178.821 176.600 -0.171 0.000 1.048 58 K CA 1.011 57.200 56.287 -0.164 0.000 0.930 58 K CB -0.485 31.929 32.500 -0.144 0.000 0.714 58 K HN 0.109 nan 8.250 nan 0.000 0.438 59 V N 1.172 120.967 119.914 -0.199 0.000 2.237 59 V HA -0.247 3.873 4.120 0.001 0.000 0.245 59 V C 1.963 177.957 176.094 -0.167 0.000 1.046 59 V CA 1.729 63.901 62.300 -0.213 0.000 1.007 59 V CB -0.497 31.153 31.823 -0.288 0.000 0.638 59 V HN 0.285 nan 8.190 nan 0.000 0.445 60 F N 0.616 120.324 119.950 -0.404 0.000 2.154 60 F HA -0.279 4.248 4.527 0.000 0.000 0.301 60 F C 2.459 178.125 175.800 -0.224 0.000 1.087 60 F CA 1.709 59.513 58.000 -0.327 0.000 1.274 60 F CB 0.041 38.768 39.000 -0.454 0.000 1.009 60 F HN 0.204 nan 8.300 nan 0.000 0.485 61 T N 0.700 115.275 114.554 0.035 0.000 2.896 61 T HA -0.097 4.254 4.350 0.001 0.000 0.263 61 T C 1.885 176.432 174.700 -0.254 0.000 1.050 61 T CA 0.978 62.987 62.100 -0.153 0.000 1.140 61 T CB -0.261 68.643 68.868 0.059 0.000 0.877 61 T HN 0.193 nan 8.240 nan 0.000 0.457 62 L N 0.564 121.651 121.223 -0.227 0.000 2.109 62 L HA 0.017 4.357 4.340 0.001 0.000 0.207 62 L C 2.374 179.186 176.870 -0.097 0.000 1.086 62 L CA 0.594 55.253 54.840 -0.301 0.000 0.760 62 L CB -0.506 41.290 42.059 -0.438 0.000 0.910 62 L HN 0.208 nan 8.230 nan 0.000 0.437 63 L N 0.297 121.520 121.223 0.001 0.000 2.042 63 L HA -0.185 4.155 4.340 0.001 0.000 0.210 63 L C 2.552 179.450 176.870 0.045 0.000 1.076 63 L CA 2.092 56.997 54.840 0.108 0.000 0.749 63 L CB -0.627 41.452 42.059 0.034 0.000 0.893 63 L HN 0.150 nan 8.230 nan 0.000 0.432 64 A N -0.862 121.860 122.820 -0.164 0.000 1.968 64 A HA -0.080 4.241 4.320 0.001 0.000 0.217 64 A C 2.250 179.716 177.584 -0.197 0.000 1.169 64 A CA 1.609 53.455 52.037 -0.319 0.000 0.638 64 A CB -0.753 17.618 19.000 -1.047 0.000 0.812 64 A HN 0.500 nan 8.150 nan 0.000 0.446 65 L N -1.937 119.161 121.223 -0.208 0.000 2.056 65 L HA -0.140 4.200 4.340 0.001 0.000 0.207 65 L C 2.387 179.214 176.870 -0.072 0.000 1.078 65 L CA 1.126 55.875 54.840 -0.151 0.000 0.749 65 L CB -0.476 41.441 42.059 -0.236 0.000 0.901 65 L HN 0.367 nan 8.230 nan 0.000 0.433 66 F N -0.101 119.861 119.950 0.021 0.000 2.134 66 F HA -0.232 4.295 4.527 0.000 0.000 0.299 66 F C 2.763 178.596 175.800 0.055 0.000 1.097 66 F CA 1.501 59.533 58.000 0.053 0.000 1.264 66 F CB -0.876 38.151 39.000 0.046 0.000 1.001 66 F HN -0.021 nan 8.300 nan 0.000 0.479 67 S N 0.461 116.289 115.700 0.213 0.000 2.370 67 S HA -0.207 4.264 4.470 0.001 0.000 0.226 67 S C 2.162 176.855 174.600 0.156 0.000 1.033 67 S CA 1.564 59.852 58.200 0.147 0.000 1.011 67 S CB -0.631 62.616 63.200 0.077 0.000 0.852 67 S HN 0.304 nan 8.310 nan 0.000 0.457 68 I N 1.031 121.672 120.570 0.118 0.000 2.315 68 I HA -0.156 4.014 4.170 0.001 0.000 0.248 68 I C 2.281 178.519 176.117 0.202 0.000 1.117 68 I CA 0.558 61.949 61.300 0.153 0.000 1.404 68 I CB -0.350 37.730 38.000 0.134 0.000 1.071 68 I HN 0.218 nan 8.210 nan 0.000 0.419 69 L N 1.097 122.430 121.223 0.184 0.000 2.013 69 L HA -0.234 4.106 4.340 0.001 0.000 0.212 69 L C 2.266 179.284 176.870 0.247 0.000 1.073 69 L CA 2.086 57.037 54.840 0.185 0.000 0.753 69 L CB -0.415 41.760 42.059 0.192 0.000 0.890 69 L HN 0.129 nan 8.230 nan 0.000 0.432 70 I N -1.778 118.939 120.570 0.246 0.000 2.188 70 I HA -0.243 3.927 4.170 0.001 0.000 0.237 70 I C 2.499 178.745 176.117 0.216 0.000 1.073 70 I CA 1.334 62.775 61.300 0.235 0.000 1.359 70 I CB -0.661 37.439 38.000 0.166 0.000 1.083 70 I HN 0.365 nan 8.210 nan 0.000 0.412 71 H N 1.238 120.370 119.070 0.102 0.000 2.267 71 H HA -0.272 4.285 4.556 0.000 0.000 0.291 71 H C 2.189 177.579 175.328 0.102 0.000 1.094 71 H CA 2.459 58.550 56.048 0.072 0.000 1.227 71 H CB -0.030 29.770 29.762 0.064 0.000 1.351 71 H HN 0.347 nan 8.280 nan 0.000 0.483 72 A N 0.759 123.780 122.820 0.335 0.000 1.969 72 A HA -0.181 4.140 4.320 0.001 0.000 0.218 72 A C 2.456 180.209 177.584 0.281 0.000 1.169 72 A CA 1.270 53.478 52.037 0.285 0.000 0.635 72 A CB -1.403 17.757 19.000 0.266 0.000 0.810 72 A HN 0.863 nan 8.150 nan 0.000 0.445 73 W N 0.522 121.868 121.300 0.076 0.000 2.379 73 W HA -0.174 4.486 4.660 0.001 0.000 0.307 73 W C 1.648 178.220 176.519 0.088 0.000 1.200 73 W CA 1.383 58.768 57.345 0.067 0.000 1.297 73 W CB -0.174 29.309 29.460 0.040 0.000 1.140 73 W HN 0.297 nan 8.180 nan 0.000 0.507 74 I N 1.533 121.969 120.570 -0.223 0.000 2.163 74 I HA -0.264 3.906 4.170 0.001 0.000 0.243 74 I C 2.802 178.835 176.117 -0.140 0.000 1.085 74 I CA 1.817 62.901 61.300 -0.360 0.000 1.347 74 I CB -1.322 36.518 38.000 -0.267 0.000 1.044 74 I HN 0.105 nan 8.210 nan 0.000 0.408 75 G N 0.808 109.553 108.800 -0.092 0.000 2.459 75 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 75 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 75 G C 1.622 176.541 174.900 0.032 0.000 1.183 75 G CA 0.625 45.702 45.100 -0.039 0.000 0.776 75 G HN 0.124 nan 8.290 nan 0.000 0.552 76 M N -0.829 118.830 119.600 0.098 0.000 2.159 76 M HA 0.022 4.502 4.480 0.001 0.000 0.263 76 M C 2.154 178.511 176.300 0.096 0.000 1.063 76 M CA 0.437 55.822 55.300 0.141 0.000 1.110 76 M CB -1.175 31.577 32.600 0.254 0.000 1.374 76 M HN 0.580 nan 8.290 nan 0.000 0.411 77 W N 1.762 122.927 121.300 -0.225 0.000 2.358 77 W HA -0.222 4.438 4.660 0.000 0.000 0.303 77 W C 2.286 178.673 176.519 -0.220 0.000 1.208 77 W CA 1.715 58.849 57.345 -0.351 0.000 1.274 77 W CB -0.291 28.662 29.460 -0.845 0.000 1.138 77 W HN 0.313 nan 8.180 nan 0.000 0.515 78 Q N -0.401 119.350 119.800 -0.081 0.000 2.050 78 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 78 Q C 2.166 177.971 176.000 -0.326 0.000 0.980 78 Q CA 2.370 58.026 55.803 -0.245 0.000 0.840 78 Q CB -0.678 28.031 28.738 -0.048 0.000 0.898 78 Q HN 0.196 nan 8.270 nan 0.000 0.424 79 V N 1.248 121.057 119.914 -0.174 0.000 2.255 79 V HA -0.297 3.823 4.120 0.001 0.000 0.247 79 V C 2.245 178.218 176.094 -0.201 0.000 1.051 79 V CA 1.704 63.920 62.300 -0.140 0.000 1.018 79 V CB -0.634 31.227 31.823 0.063 0.000 0.641 79 V HN 0.363 nan 8.190 nan 0.000 0.445 80 L N 0.626 121.758 121.223 -0.151 0.000 2.012 80 L HA -0.191 4.149 4.340 0.001 0.000 0.210 80 L C 2.654 179.357 176.870 -0.279 0.000 1.073 80 L CA 2.236 56.996 54.840 -0.134 0.000 0.748 80 L CB -1.112 40.899 42.059 -0.081 0.000 0.891 80 L HN 0.597 nan 8.230 nan 0.000 0.431 81 T N -5.128 109.116 114.554 -0.517 0.000 3.160 81 T HA -0.066 4.284 4.350 0.001 0.000 0.257 81 T C 1.206 175.633 174.700 -0.454 0.000 1.147 81 T CA 0.671 62.436 62.100 -0.558 0.000 1.064 81 T CB -0.130 68.167 68.868 -0.953 0.000 0.949 81 T HN 0.168 nan 8.240 nan 0.000 0.526 82 D N 0.302 120.387 120.400 -0.526 0.000 2.201 82 D HA 0.112 4.752 4.640 0.001 0.000 0.209 82 D C 1.115 177.111 176.300 -0.507 0.000 0.961 82 D CA 0.873 54.501 54.000 -0.619 0.000 0.861 82 D CB -0.016 40.196 40.800 -0.980 0.000 0.997 82 D HN 0.495 nan 8.370 nan 0.000 0.486 83 Y N -0.302 119.940 120.300 -0.097 0.000 2.522 83 Y HA 0.244 4.794 4.550 0.000 0.000 0.277 83 Y C 0.808 176.674 175.900 -0.056 0.000 1.104 83 Y CA -0.179 57.883 58.100 -0.063 0.000 1.260 83 Y CB 0.209 38.642 38.460 -0.046 0.000 1.151 83 Y HN -0.298 nan 8.280 nan 0.000 0.539 84 V N 2.760 122.704 119.914 0.050 0.000 2.304 84 V HA 0.177 4.297 4.120 0.001 0.000 0.262 84 V C 0.743 176.830 176.094 -0.011 0.000 1.061 84 V CA -0.759 61.557 62.300 0.026 0.000 0.872 84 V CB 0.866 32.704 31.823 0.025 0.000 1.077 84 V HN 0.122 nan 8.190 nan 0.000 0.480 85 K N 3.930 124.329 120.400 -0.000 0.000 2.007 85 K HA 0.082 4.403 4.320 0.001 0.000 0.206 85 K C -1.126 175.472 176.600 -0.004 0.000 1.047 85 K CA 0.693 56.973 56.287 -0.011 0.000 0.937 85 K CB -1.249 31.249 32.500 -0.003 0.000 0.718 85 K HN 0.503 nan 8.250 nan 0.000 0.438 86 P HA -0.025 nan 4.420 nan 0.000 0.263 86 P C 0.797 178.105 177.300 0.013 0.000 1.195 86 P CA 0.017 63.123 63.100 0.010 0.000 0.762 86 P CB 0.438 32.145 31.700 0.012 0.000 0.799 87 L N 4.655 125.887 121.223 0.016 0.000 1.989 87 L HA -0.193 4.147 4.340 0.001 0.000 0.211 87 L C 2.195 179.084 176.870 0.032 0.000 1.071 87 L CA 2.493 57.348 54.840 0.025 0.000 0.749 87 L CB -1.376 40.699 42.059 0.027 0.000 0.890 87 L HN 0.456 nan 8.230 nan 0.000 0.431 88 A N -0.484 122.353 122.820 0.027 0.000 1.873 88 A HA -0.257 4.064 4.320 0.001 0.000 0.218 88 A C 2.272 179.874 177.584 0.030 0.000 1.193 88 A CA 2.200 54.253 52.037 0.028 0.000 0.629 88 A CB -1.284 17.729 19.000 0.021 0.000 0.826 88 A HN 0.534 nan 8.150 nan 0.000 0.447 89 L N -0.132 121.106 121.223 0.026 0.000 2.042 89 L HA -0.165 4.175 4.340 0.001 0.000 0.210 89 L C 2.422 179.314 176.870 0.037 0.000 1.076 89 L CA 2.645 57.502 54.840 0.028 0.000 0.749 89 L CB -0.677 41.396 42.059 0.023 0.000 0.893 89 L HN 0.479 nan 8.230 nan 0.000 0.432 90 R N -0.752 119.770 120.500 0.038 0.000 2.075 90 R HA -0.116 4.224 4.340 0.001 0.000 0.232 90 R C 2.320 178.668 176.300 0.080 0.000 1.126 90 R CA 1.663 57.792 56.100 0.049 0.000 0.963 90 R CB -0.310 30.006 30.300 0.027 0.000 0.858 90 R HN 0.475 nan 8.270 nan 0.000 0.435 91 L N 0.116 121.385 121.223 0.077 0.000 2.012 91 L HA -0.247 4.093 4.340 0.001 0.000 0.210 91 L C 2.567 179.480 176.870 0.071 0.000 1.073 91 L CA 1.170 56.065 54.840 0.091 0.000 0.748 91 L CB -0.427 41.675 42.059 0.072 0.000 0.891 91 L HN 0.303 nan 8.230 nan 0.000 0.431 92 M N -0.350 119.280 119.600 0.050 0.000 2.080 92 M HA -0.213 4.267 4.480 0.001 0.000 0.260 92 M C 2.364 178.688 176.300 0.039 0.000 1.068 92 M CA 1.818 57.139 55.300 0.035 0.000 1.109 92 M CB -1.168 31.448 32.600 0.027 0.000 1.342 92 M HN 0.208 nan 8.290 nan 0.000 0.405 93 L N -0.704 120.552 121.223 0.055 0.000 2.083 93 L HA -0.249 4.091 4.340 0.001 0.000 0.209 93 L C 2.537 179.461 176.870 0.090 0.000 1.083 93 L CA 1.216 56.095 54.840 0.065 0.000 0.752 93 L CB -0.633 41.470 42.059 0.072 0.000 0.899 93 L HN 0.398 nan 8.230 nan 0.000 0.433 94 Q N -0.552 119.328 119.800 0.133 0.000 2.124 94 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 94 Q C 2.220 178.217 176.000 -0.004 0.000 0.977 94 Q CA 1.247 57.163 55.803 0.188 0.000 0.850 94 Q CB -0.163 28.786 28.738 0.351 0.000 0.901 94 Q HN 0.318 nan 8.270 nan 0.000 0.429 95 L N 0.017 121.235 121.223 -0.009 0.000 1.989 95 L HA -0.181 4.159 4.340 0.001 0.000 0.211 95 L C 2.114 178.936 176.870 -0.079 0.000 1.071 95 L CA 1.540 56.342 54.840 -0.064 0.000 0.749 95 L CB -0.631 41.411 42.059 -0.029 0.000 0.890 95 L HN 0.007 nan 8.230 nan 0.000 0.431 96 V N -0.120 119.771 119.914 -0.038 0.000 2.282 96 V HA -0.349 3.771 4.120 0.001 0.000 0.249 96 V C 2.511 178.564 176.094 -0.068 0.000 1.057 96 V CA 2.359 64.635 62.300 -0.040 0.000 1.032 96 V CB -0.533 31.285 31.823 -0.009 0.000 0.645 96 V HN 0.442 nan 8.190 nan 0.000 0.447 97 I N -0.712 119.831 120.570 -0.046 0.000 2.252 97 I HA -0.196 3.975 4.170 0.001 0.000 0.245 97 I C 2.363 178.382 176.117 -0.163 0.000 1.102 97 I CA 1.191 62.461 61.300 -0.049 0.000 1.385 97 I CB -0.323 37.729 38.000 0.086 0.000 1.064 97 I HN 0.141 nan 8.210 nan 0.000 0.414 98 V N 0.226 119.974 119.914 -0.278 0.000 2.358 98 V HA -0.219 3.902 4.120 0.001 0.000 0.246 98 V C 2.417 178.347 176.094 -0.273 0.000 1.047 98 V CA 1.388 63.437 62.300 -0.418 0.000 1.035 98 V CB -0.193 31.243 31.823 -0.645 0.000 0.658 98 V HN 0.213 nan 8.190 nan 0.000 0.452 99 V N 0.299 120.091 119.914 -0.203 0.000 2.287 99 V HA -0.303 3.818 4.120 0.001 0.000 0.248 99 V C 2.723 178.723 176.094 -0.157 0.000 1.053 99 V CA 2.125 64.338 62.300 -0.145 0.000 1.027 99 V CB -1.123 30.641 31.823 -0.100 0.000 0.646 99 V HN 0.575 nan 8.190 nan 0.000 0.447 100 A N -0.406 122.298 122.820 -0.194 0.000 1.892 100 A HA -0.234 4.087 4.320 0.001 0.000 0.218 100 A C 2.229 179.478 177.584 -0.559 0.000 1.188 100 A CA 2.174 54.030 52.037 -0.301 0.000 0.631 100 A CB -0.633 18.189 19.000 -0.297 0.000 0.822 100 A HN 0.505 nan 8.150 nan 0.000 0.447 101 L N -0.658 120.275 121.223 -0.483 0.000 2.083 101 L HA -0.154 4.186 4.340 0.001 0.000 0.209 101 L C 2.535 179.301 176.870 -0.174 0.000 1.083 101 L CA 1.047 55.632 54.840 -0.425 0.000 0.752 101 L CB -0.422 41.514 42.059 -0.205 0.000 0.899 101 L HN 0.277 nan 8.230 nan 0.000 0.433 102 V N -0.981 118.855 119.914 -0.131 0.000 2.358 102 V HA -0.225 3.895 4.120 0.001 0.000 0.246 102 V C 2.420 178.526 176.094 0.020 0.000 1.047 102 V CA 1.219 63.494 62.300 -0.041 0.000 1.035 102 V CB -0.088 31.701 31.823 -0.057 0.000 0.658 102 V HN 0.174 nan 8.190 nan 0.000 0.452 103 V N -0.744 119.175 119.914 0.008 0.000 2.252 103 V HA -0.306 3.814 4.120 0.001 0.000 0.249 103 V C 2.315 178.563 176.094 0.257 0.000 1.056 103 V CA 2.227 64.589 62.300 0.103 0.000 1.022 103 V CB -0.806 31.061 31.823 0.074 0.000 0.641 103 V HN 0.477 nan 8.190 nan 0.000 0.445 104 Y N 0.043 120.367 120.300 0.040 0.000 2.102 104 Y HA -0.236 4.314 4.550 0.000 0.000 0.280 104 Y C 2.563 178.502 175.900 0.065 0.000 1.178 104 Y CA 1.385 59.524 58.100 0.065 0.000 1.146 104 Y CB -1.351 37.130 38.460 0.036 0.000 0.968 104 Y HN 0.090 nan 8.280 nan 0.000 0.504 105 V N -0.060 119.965 119.914 0.184 0.000 2.453 105 V HA -0.260 3.860 4.120 0.001 0.000 0.247 105 V C 2.373 178.558 176.094 0.152 0.000 1.048 105 V CA 1.504 63.825 62.300 0.035 0.000 1.049 105 V CB -0.643 31.108 31.823 -0.120 0.000 0.672 105 V HN 0.318 nan 8.190 nan 0.000 0.457 106 I N -1.045 119.625 120.570 0.167 0.000 2.226 106 I HA -0.268 3.902 4.170 0.001 0.000 0.245 106 I C 2.413 178.668 176.117 0.230 0.000 1.100 106 I CA 1.903 63.312 61.300 0.181 0.000 1.374 106 I CB -0.392 37.672 38.000 0.107 0.000 1.057 106 I HN 0.350 nan 8.210 nan 0.000 0.413 107 Y N 1.727 122.086 120.300 0.099 0.000 2.293 107 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 107 Y C 2.364 178.292 175.900 0.048 0.000 1.137 107 Y CA 1.248 59.390 58.100 0.071 0.000 1.202 107 Y CB -0.661 37.834 38.460 0.060 0.000 0.990 107 Y HN 0.064 nan 8.280 nan 0.000 0.537 108 G N -0.664 108.173 108.800 0.062 0.000 2.421 108 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 108 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 108 G C 1.618 176.436 174.900 -0.136 0.000 1.171 108 G CA 0.880 45.929 45.100 -0.086 0.000 0.775 108 G HN 0.451 nan 8.290 nan 0.000 0.543 109 F N 0.179 120.064 119.950 -0.110 0.000 2.216 109 F HA -0.052 4.476 4.527 0.000 0.000 0.300 109 F C 2.761 178.502 175.800 -0.098 0.000 1.085 109 F CA 0.699 58.645 58.000 -0.090 0.000 1.326 109 F CB 0.109 39.073 39.000 -0.060 0.000 1.027 109 F HN 0.004 nan 8.300 nan 0.000 0.497 110 V N -1.400 118.544 119.914 0.049 0.000 2.488 110 V HA -0.185 3.936 4.120 0.001 0.000 0.246 110 V C 2.056 178.061 176.094 -0.149 0.000 1.046 110 V CA 1.106 63.379 62.300 -0.045 0.000 1.053 110 V CB 0.003 31.787 31.823 -0.066 0.000 0.679 110 V HN 0.094 nan 8.190 nan 0.000 0.458 111 V N 0.337 120.084 119.914 -0.278 0.000 2.323 111 V HA -0.149 3.971 4.120 0.001 0.000 0.244 111 V C 2.441 178.437 176.094 -0.163 0.000 1.041 111 V CA 2.197 64.329 62.300 -0.278 0.000 1.025 111 V CB 0.153 31.746 31.823 -0.383 0.000 0.656 111 V HN 0.539 nan 8.190 nan 0.000 0.451 112 V N -3.056 116.769 119.914 -0.147 0.000 2.500 112 V HA -0.006 4.114 4.120 0.001 0.000 0.243 112 V C 2.350 178.396 176.094 -0.080 0.000 1.039 112 V CA 1.568 63.803 62.300 -0.108 0.000 1.053 112 V CB -1.398 30.359 31.823 -0.110 0.000 0.695 112 V HN 0.580 nan 8.190 nan 0.000 0.463 113 W N 0.806 122.068 121.300 -0.064 0.000 3.109 113 W HA 0.567 5.227 4.660 0.001 0.000 0.242 113 W C 1.662 178.182 176.519 0.001 0.000 1.318 113 W CA 0.058 57.400 57.345 -0.004 0.000 1.491 113 W CB -1.036 28.479 29.460 0.091 0.000 1.120 113 W HN 0.621 nan 8.180 nan 0.000 0.715 114 G N -0.736 108.049 108.800 -0.024 0.000 3.695 114 G HA2 0.391 4.352 3.960 0.001 0.000 0.277 114 G HA3 0.391 4.352 3.960 0.001 0.000 0.277 114 G C -0.107 174.782 174.900 -0.018 0.000 1.001 114 G CA 0.636 45.726 45.100 -0.018 0.000 0.837 114 G HN 0.262 nan 8.290 nan 0.000 0.492 115 V N 0.000 119.898 119.914 -0.027 0.000 2.409 115 V HA 0.000 4.120 4.120 0.001 0.000 0.244 115 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 115 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556