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 2wdr_1_L 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 0.000 175.537 175.510 0.044 0.000 1.280 11 N CA 0.000 53.062 53.050 0.021 0.000 0.885 11 N CB 0.000 38.495 38.487 0.014 0.000 1.341 12 G N -0.474 108.351 108.800 0.041 0.000 2.422 12 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 12 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 12 G C 0.961 175.917 174.900 0.094 0.000 1.140 12 G CA 1.139 46.275 45.100 0.060 0.000 0.775 12 G HN 0.338 nan 8.290 nan 0.000 0.545 13 V N 0.071 120.031 119.914 0.076 0.000 2.427 13 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 13 V C 2.342 178.551 176.094 0.192 0.000 1.051 13 V CA 1.967 64.322 62.300 0.092 0.000 1.048 13 V CB -0.655 31.191 31.823 0.037 0.000 0.666 13 V HN 0.569 nan 8.190 nan 0.000 0.456 14 H N 0.053 119.149 119.070 0.043 0.000 2.267 14 H HA -0.222 4.334 4.556 -0.000 0.000 0.297 14 H C 2.246 177.596 175.328 0.038 0.000 1.080 14 H CA 2.065 58.133 56.048 0.032 0.000 1.278 14 H CB 0.134 29.893 29.762 -0.004 0.000 1.365 14 H HN 0.393 nan 8.280 nan 0.000 0.489 15 D N 0.049 120.443 120.400 -0.010 0.000 2.116 15 D HA -0.179 4.460 4.640 -0.000 0.000 0.193 15 D C 2.010 178.298 176.300 -0.021 0.000 0.998 15 D CA 1.038 54.976 54.000 -0.103 0.000 0.836 15 D CB -0.737 40.006 40.800 -0.095 0.000 0.951 15 D HN 0.330 nan 8.370 nan 0.000 0.449 16 F N 0.998 120.914 119.950 -0.056 0.000 2.091 16 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 16 F C 2.129 177.912 175.800 -0.028 0.000 1.103 16 F CA 1.380 59.361 58.000 -0.032 0.000 1.228 16 F CB -0.131 38.866 39.000 -0.005 0.000 0.984 16 F HN -0.067 nan 8.300 nan 0.000 0.477 17 I N -0.327 120.348 120.570 0.176 0.000 2.233 17 I HA -0.295 3.874 4.170 -0.000 0.000 0.243 17 I C 2.438 178.530 176.117 -0.043 0.000 1.093 17 I CA 1.079 62.427 61.300 0.079 0.000 1.380 17 I CB -0.618 37.472 38.000 0.149 0.000 1.067 17 I HN 0.195 nan 8.210 nan 0.000 0.413 18 L N 0.147 121.313 121.223 -0.094 0.000 2.012 18 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 18 L C 2.680 179.502 176.870 -0.079 0.000 1.073 18 L CA 1.248 56.017 54.840 -0.117 0.000 0.748 18 L CB -0.535 41.383 42.059 -0.235 0.000 0.891 18 L HN 0.095 nan 8.230 nan 0.000 0.431 19 V N -0.059 119.773 119.914 -0.137 0.000 2.287 19 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 19 V C 2.611 178.684 176.094 -0.035 0.000 1.053 19 V CA 1.972 64.180 62.300 -0.153 0.000 1.027 19 V CB -0.442 31.205 31.823 -0.294 0.000 0.646 19 V HN 0.415 nan 8.190 nan 0.000 0.447 20 R N -0.664 119.755 120.500 -0.136 0.000 2.148 20 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 20 R C 2.277 178.572 176.300 -0.009 0.000 1.088 20 R CA 1.207 57.249 56.100 -0.096 0.000 0.985 20 R CB -0.443 29.721 30.300 -0.227 0.000 0.880 20 R HN 0.574 nan 8.270 nan 0.000 0.451 21 A N 0.434 123.253 122.820 -0.001 0.000 1.872 21 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 21 A C 2.197 179.812 177.584 0.052 0.000 1.187 21 A CA 1.897 53.949 52.037 0.024 0.000 0.614 21 A CB -0.986 18.025 19.000 0.017 0.000 0.826 21 A HN 0.453 nan 8.150 nan 0.000 0.442 22 T N -1.763 112.840 114.554 0.082 0.000 2.833 22 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 22 T C 1.897 176.648 174.700 0.085 0.000 1.054 22 T CA 1.594 63.759 62.100 0.109 0.000 1.135 22 T CB -0.568 68.405 68.868 0.175 0.000 0.869 22 T HN 0.555 nan 8.240 nan 0.000 0.466 23 A N 1.710 124.600 122.820 0.116 0.000 1.902 23 A HA 0.097 4.416 4.320 -0.000 0.000 0.217 23 A C 2.382 179.990 177.584 0.040 0.000 1.181 23 A CA 1.398 53.458 52.037 0.039 0.000 0.623 23 A CB -0.805 18.256 19.000 0.102 0.000 0.818 23 A HN 0.610 nan 8.150 nan 0.000 0.443 24 I N -0.612 119.992 120.570 0.055 0.000 2.252 24 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 24 I C 2.315 178.488 176.117 0.094 0.000 1.102 24 I CA 0.898 62.237 61.300 0.065 0.000 1.385 24 I CB -0.367 37.665 38.000 0.053 0.000 1.064 24 I HN 0.143 nan 8.210 nan 0.000 0.414 25 V N 1.211 121.181 119.914 0.093 0.000 2.261 25 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 25 V C 2.407 178.627 176.094 0.210 0.000 1.047 25 V CA 1.761 64.144 62.300 0.139 0.000 1.015 25 V CB -0.500 31.383 31.823 0.101 0.000 0.642 25 V HN 0.369 nan 8.190 nan 0.000 0.446 26 L N -0.390 120.910 121.223 0.129 0.000 2.131 26 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 26 L C 2.561 179.521 176.870 0.149 0.000 1.092 26 L CA 1.714 56.631 54.840 0.127 0.000 0.759 26 L CB -0.857 41.204 42.059 0.003 0.000 0.903 26 L HN 0.375 nan 8.230 nan 0.000 0.435 27 T N 0.039 114.662 114.554 0.114 0.000 2.867 27 T HA -0.088 4.261 4.350 -0.000 0.000 0.268 27 T C 1.960 176.751 174.700 0.153 0.000 1.057 27 T CA 0.941 63.104 62.100 0.106 0.000 1.136 27 T CB -0.041 68.873 68.868 0.078 0.000 0.874 27 T HN 0.211 nan 8.240 nan 0.000 0.466 28 L N -0.538 120.820 121.223 0.225 0.000 2.109 28 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 28 L C 2.313 179.396 176.870 0.355 0.000 1.086 28 L CA 1.222 56.256 54.840 0.324 0.000 0.760 28 L CB -0.487 41.804 42.059 0.386 0.000 0.910 28 L HN 0.260 nan 8.230 nan 0.000 0.437 29 Y N 0.844 121.202 120.300 0.096 0.000 2.145 29 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 29 Y C 2.397 178.221 175.900 -0.126 0.000 1.145 29 Y CA 1.445 59.286 58.100 -0.432 0.000 1.148 29 Y CB -0.149 38.100 38.460 -0.352 0.000 0.981 29 Y HN -0.005 nan 8.280 nan 0.000 0.507 30 I N -0.427 120.147 120.570 0.007 0.000 2.226 30 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 30 I C 2.324 178.426 176.117 -0.026 0.000 1.100 30 I CA 1.441 62.720 61.300 -0.036 0.000 1.374 30 I CB -0.354 37.667 38.000 0.035 0.000 1.057 30 I HN 0.245 nan 8.210 nan 0.000 0.413 31 I N -0.210 120.388 120.570 0.047 0.000 2.163 31 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 31 I C 2.611 178.781 176.117 0.089 0.000 1.085 31 I CA 1.754 63.099 61.300 0.075 0.000 1.347 31 I CB -0.452 37.620 38.000 0.120 0.000 1.044 31 I HN 0.270 nan 8.210 nan 0.000 0.408 32 Y N 0.811 121.090 120.300 -0.036 0.000 2.242 32 Y HA -0.246 4.304 4.550 -0.000 0.000 0.291 32 Y C 2.525 178.398 175.900 -0.044 0.000 1.137 32 Y CA 1.568 59.662 58.100 -0.009 0.000 1.181 32 Y CB 0.017 38.486 38.460 0.015 0.000 0.989 32 Y HN 0.017 nan 8.280 nan 0.000 0.527 33 M N -0.964 118.520 119.600 -0.193 0.000 2.236 33 M HA -0.117 4.363 4.480 -0.000 0.000 0.266 33 M C 2.134 178.484 176.300 0.083 0.000 1.070 33 M CA 0.939 56.148 55.300 -0.151 0.000 1.137 33 M CB -0.991 31.459 32.600 -0.252 0.000 1.378 33 M HN 0.234 nan 8.290 nan 0.000 0.426 34 V N 0.285 120.209 119.914 0.017 0.000 2.515 34 V HA -0.143 3.976 4.120 -0.000 0.000 0.250 34 V C 2.575 178.695 176.094 0.043 0.000 1.058 34 V CA 1.837 64.163 62.300 0.044 0.000 1.064 34 V CB -1.459 30.358 31.823 -0.010 0.000 0.675 34 V HN 0.547 nan 8.190 nan 0.000 0.461 35 G N -0.243 108.552 108.800 -0.008 0.000 2.459 35 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.217 35 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.217 35 G C 1.528 176.377 174.900 -0.086 0.000 1.183 35 G CA 1.233 46.308 45.100 -0.042 0.000 0.776 35 G HN 0.512 nan 8.290 nan 0.000 0.552 36 F N 0.881 120.649 119.950 -0.303 0.000 2.046 36 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 36 F C 2.399 178.005 175.800 -0.323 0.000 1.123 36 F CA 1.704 59.430 58.000 -0.456 0.000 1.199 36 F CB -0.517 37.904 39.000 -0.966 0.000 0.972 36 F HN 0.112 nan 8.300 nan 0.000 0.474 37 F N 0.879 120.614 119.950 -0.359 0.000 2.091 37 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 37 F C 2.640 178.234 175.800 -0.344 0.000 1.103 37 F CA 1.785 59.561 58.000 -0.373 0.000 1.228 37 F CB -1.212 37.737 39.000 -0.084 0.000 0.984 37 F HN 0.118 nan 8.300 nan 0.000 0.477 38 A N -1.054 121.740 122.820 -0.044 0.000 2.121 38 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 38 A C 1.063 178.566 177.584 -0.136 0.000 1.154 38 A CA 1.648 53.644 52.037 -0.069 0.000 0.679 38 A CB -1.084 17.892 19.000 -0.040 0.000 0.795 38 A HN 0.333 nan 8.150 nan 0.000 0.458 39 T N -3.453 110.963 114.554 -0.231 0.000 3.428 39 T HA 0.505 4.855 4.350 -0.000 0.000 0.301 39 T C 0.112 174.604 174.700 -0.347 0.000 1.323 39 T CA 0.304 62.268 62.100 -0.227 0.000 1.647 39 T CB 0.331 69.106 68.868 -0.155 0.000 0.871 39 T HN 0.567 nan 8.240 nan 0.000 0.627 40 S N 0.102 115.566 115.700 -0.393 0.000 2.699 40 S HA 0.582 5.052 4.470 -0.000 0.000 0.277 40 S C 1.554 175.995 174.600 -0.266 0.000 1.062 40 S CA 0.692 58.629 58.200 -0.439 0.000 1.116 40 S CB -0.196 62.462 63.200 -0.904 0.000 0.977 40 S HN 1.768 nan 8.310 nan 0.000 0.498 41 G N 2.721 111.385 108.800 -0.226 0.000 2.561 41 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.289 41 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.289 41 G C -0.458 174.371 174.900 -0.118 0.000 1.169 41 G CA 0.222 45.240 45.100 -0.138 0.000 0.980 41 G HN 0.581 nan 8.290 nan 0.000 0.550 42 E N 1.506 121.659 120.200 -0.077 0.000 2.734 42 E HA 0.063 4.413 4.350 -0.000 0.000 0.235 42 E C 0.629 177.204 176.600 -0.042 0.000 1.107 42 E CA 0.336 56.707 56.400 -0.047 0.000 0.951 42 E CB -0.248 29.438 29.700 -0.024 0.000 0.955 42 E HN 0.412 nan 8.360 nan 0.000 0.515 43 L N 4.180 125.373 121.223 -0.049 0.000 2.437 43 L HA 0.015 4.355 4.340 -0.000 0.000 0.243 43 L C 1.067 177.957 176.870 0.032 0.000 1.346 43 L CA -0.282 54.541 54.840 -0.028 0.000 1.233 43 L CB -0.682 41.319 42.059 -0.097 0.000 1.436 43 L HN 0.332 nan 8.230 nan 0.000 0.416 44 T N -3.665 110.933 114.554 0.074 0.000 2.898 44 T HA -0.068 4.282 4.350 -0.000 0.000 0.301 44 T C 0.973 175.794 174.700 0.203 0.000 1.049 44 T CA -0.365 61.808 62.100 0.121 0.000 1.095 44 T CB 0.778 69.712 68.868 0.109 0.000 0.976 44 T HN 0.390 nan 8.240 nan 0.000 0.539 45 Y N 0.630 120.999 120.300 0.114 0.000 2.465 45 Y HA -0.106 4.444 4.550 -0.000 0.000 0.289 45 Y C 2.251 178.276 175.900 0.208 0.000 1.150 45 Y CA 1.870 60.073 58.100 0.172 0.000 1.293 45 Y CB -0.056 38.473 38.460 0.116 0.000 0.977 45 Y HN 0.914 nan 8.280 nan 0.000 0.556 46 E N -0.395 119.878 120.200 0.122 0.000 2.166 46 E HA -0.086 4.263 4.350 -0.000 0.000 0.192 46 E C 2.086 178.711 176.600 0.042 0.000 0.967 46 E CA 1.044 57.465 56.400 0.035 0.000 0.840 46 E CB 0.025 29.801 29.700 0.127 0.000 0.795 46 E HN 0.426 nan 8.360 nan 0.000 0.470 47 V N -0.973 119.011 119.914 0.116 0.000 2.871 47 V HA -0.063 4.056 4.120 -0.000 0.000 0.256 47 V C 2.035 178.287 176.094 0.263 0.000 1.082 47 V CA 0.882 63.277 62.300 0.158 0.000 1.105 47 V CB -0.958 30.952 31.823 0.145 0.000 0.713 47 V HN 0.416 nan 8.190 nan 0.000 0.473 48 W N 0.592 121.921 121.300 0.049 0.000 2.408 48 W HA -0.056 4.604 4.660 -0.000 0.000 0.311 48 W C 2.304 178.875 176.519 0.086 0.000 1.190 48 W CA 1.601 58.995 57.345 0.082 0.000 1.321 48 W CB 0.051 29.536 29.460 0.041 0.000 1.143 48 W HN 0.298 nan 8.180 nan 0.000 0.501 49 I N 1.231 121.725 120.570 -0.127 0.000 2.493 49 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 49 I C 2.407 178.442 176.117 -0.137 0.000 1.160 49 I CA 1.690 62.835 61.300 -0.258 0.000 1.445 49 I CB -0.750 36.989 38.000 -0.436 0.000 1.086 49 I HN 0.015 nan 8.210 nan 0.000 0.433 50 G N 0.423 109.184 108.800 -0.065 0.000 2.404 50 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.215 50 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.215 50 G C 1.513 176.387 174.900 -0.043 0.000 1.174 50 G CA 0.629 45.713 45.100 -0.027 0.000 0.780 50 G HN 0.435 nan 8.290 nan 0.000 0.537 51 F N 0.873 120.686 119.950 -0.228 0.000 2.095 51 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 51 F C 1.911 177.411 175.800 -0.501 0.000 1.104 51 F CA 1.173 58.922 58.000 -0.420 0.000 1.232 51 F CB -0.237 38.289 39.000 -0.791 0.000 0.987 51 F HN 0.099 nan 8.300 nan 0.000 0.475 52 F N -0.122 119.510 119.950 -0.530 0.000 2.811 52 F HA 0.212 4.739 4.527 -0.000 0.000 0.301 52 F C 2.105 177.692 175.800 -0.355 0.000 1.151 52 F CA 0.547 58.219 58.000 -0.547 0.000 1.412 52 F CB -0.620 38.047 39.000 -0.555 0.000 1.113 52 F HN 0.091 nan 8.300 nan 0.000 0.579 53 A N -1.256 121.475 122.820 -0.148 0.000 2.044 53 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 53 A C 1.480 178.994 177.584 -0.117 0.000 1.169 53 A CA 0.252 52.229 52.037 -0.100 0.000 0.724 53 A CB -0.496 18.462 19.000 -0.070 0.000 0.840 53 A HN 0.129 nan 8.150 nan 0.000 0.463 54 S N 0.052 115.646 115.700 -0.176 0.000 2.563 54 S HA 0.285 4.754 4.470 -0.000 0.000 0.294 54 S C 1.430 175.969 174.600 -0.102 0.000 1.279 54 S CA 0.198 58.318 58.200 -0.133 0.000 1.069 54 S CB 0.803 63.899 63.200 -0.173 0.000 0.828 54 S HN 0.818 nan 8.310 nan 0.000 0.497 55 A N 5.472 128.269 122.820 -0.038 0.000 1.940 55 A HA -0.045 4.274 4.320 -0.000 0.000 0.219 55 A C 1.791 179.356 177.584 -0.031 0.000 1.176 55 A CA 1.646 53.663 52.037 -0.034 0.000 0.631 55 A CB -0.954 18.040 19.000 -0.010 0.000 0.814 55 A HN 0.971 nan 8.150 nan 0.000 0.446 56 F N 1.110 120.989 119.950 -0.119 0.000 2.126 56 F HA -0.174 4.352 4.527 -0.000 0.000 0.299 56 F C 2.559 178.279 175.800 -0.132 0.000 1.096 56 F CA 2.316 60.247 58.000 -0.114 0.000 1.255 56 F CB -0.368 38.588 39.000 -0.074 0.000 0.997 56 F HN 0.214 nan 8.300 nan 0.000 0.479 57 T N 0.156 114.688 114.554 -0.037 0.000 2.812 57 T HA -0.149 4.201 4.350 -0.000 0.000 0.264 57 T C 1.924 176.510 174.700 -0.190 0.000 1.042 57 T CA 1.377 63.327 62.100 -0.250 0.000 1.140 57 T CB -0.172 68.152 68.868 -0.907 0.000 0.870 57 T HN 0.193 nan 8.240 nan 0.000 0.445 58 K N 0.507 120.806 120.400 -0.168 0.000 2.009 58 K HA -0.071 4.248 4.320 -0.000 0.000 0.210 58 K C 2.333 178.853 176.600 -0.135 0.000 1.049 58 K CA 1.136 57.351 56.287 -0.120 0.000 0.929 58 K CB -0.521 31.912 32.500 -0.111 0.000 0.714 58 K HN 0.111 nan 8.250 nan 0.000 0.440 59 V N 1.038 120.855 119.914 -0.161 0.000 2.270 59 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 59 V C 1.945 177.948 176.094 -0.151 0.000 1.043 59 V CA 1.667 63.857 62.300 -0.183 0.000 1.014 59 V CB -0.458 31.225 31.823 -0.234 0.000 0.645 59 V HN 0.295 nan 8.190 nan 0.000 0.447 60 F N 0.541 120.248 119.950 -0.404 0.000 2.154 60 F HA -0.288 4.238 4.527 -0.000 0.000 0.301 60 F C 2.468 178.112 175.800 -0.260 0.000 1.087 60 F CA 1.790 59.575 58.000 -0.359 0.000 1.274 60 F CB 0.046 38.752 39.000 -0.489 0.000 1.009 60 F HN 0.185 nan 8.300 nan 0.000 0.485 61 T N 0.914 115.489 114.554 0.035 0.000 2.812 61 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 61 T C 1.910 176.472 174.700 -0.230 0.000 1.042 61 T CA 1.196 63.201 62.100 -0.159 0.000 1.140 61 T CB -0.314 68.604 68.868 0.084 0.000 0.870 61 T HN 0.184 nan 8.240 nan 0.000 0.445 62 L N 0.537 121.656 121.223 -0.173 0.000 2.056 62 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 62 L C 2.410 179.290 176.870 0.016 0.000 1.078 62 L CA 0.758 55.484 54.840 -0.189 0.000 0.749 62 L CB -0.525 41.339 42.059 -0.326 0.000 0.901 62 L HN 0.215 nan 8.230 nan 0.000 0.433 63 L N 0.220 121.460 121.223 0.028 0.000 2.043 63 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 63 L C 2.594 179.498 176.870 0.057 0.000 1.075 63 L CA 2.113 57.003 54.840 0.084 0.000 0.752 63 L CB -0.611 41.434 42.059 -0.022 0.000 0.891 63 L HN 0.183 nan 8.230 nan 0.000 0.432 64 A N -0.896 121.846 122.820 -0.130 0.000 1.933 64 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 64 A C 2.258 179.752 177.584 -0.149 0.000 1.175 64 A CA 1.894 53.760 52.037 -0.285 0.000 0.628 64 A CB -0.805 17.554 19.000 -1.068 0.000 0.814 64 A HN 0.511 nan 8.150 nan 0.000 0.444 65 L N -2.185 118.956 121.223 -0.138 0.000 2.072 65 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 65 L C 2.394 179.239 176.870 -0.041 0.000 1.079 65 L CA 1.023 55.806 54.840 -0.096 0.000 0.752 65 L CB -0.444 41.520 42.059 -0.159 0.000 0.906 65 L HN 0.378 nan 8.230 nan 0.000 0.436 66 F N -0.109 119.849 119.950 0.014 0.000 2.095 66 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 66 F C 2.771 178.603 175.800 0.053 0.000 1.104 66 F CA 1.733 59.761 58.000 0.047 0.000 1.232 66 F CB -0.771 38.249 39.000 0.034 0.000 0.987 66 F HN -0.034 nan 8.300 nan 0.000 0.475 67 S N 0.416 116.249 115.700 0.220 0.000 2.374 67 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 67 S C 2.133 176.828 174.600 0.159 0.000 1.037 67 S CA 1.559 59.850 58.200 0.153 0.000 1.024 67 S CB -0.600 62.653 63.200 0.089 0.000 0.861 67 S HN 0.293 nan 8.310 nan 0.000 0.456 68 I N 0.870 121.516 120.570 0.127 0.000 2.202 68 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 68 I C 2.322 178.565 176.117 0.209 0.000 1.091 68 I CA 0.668 62.064 61.300 0.160 0.000 1.368 68 I CB -0.430 37.658 38.000 0.146 0.000 1.058 68 I HN 0.228 nan 8.210 nan 0.000 0.410 69 L N 1.283 122.611 121.223 0.175 0.000 1.991 69 L HA -0.274 4.066 4.340 -0.000 0.000 0.221 69 L C 2.338 179.348 176.870 0.234 0.000 1.079 69 L CA 2.142 57.081 54.840 0.165 0.000 0.778 69 L CB -0.512 41.622 42.059 0.125 0.000 0.893 69 L HN 0.131 nan 8.230 nan 0.000 0.437 70 I N -1.708 119.002 120.570 0.234 0.000 2.133 70 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 70 I C 2.535 178.780 176.117 0.213 0.000 1.074 70 I CA 1.618 63.054 61.300 0.227 0.000 1.342 70 I CB -0.632 37.465 38.000 0.162 0.000 1.053 70 I HN 0.433 nan 8.210 nan 0.000 0.404 71 H N 1.016 120.148 119.070 0.103 0.000 2.289 71 H HA -0.221 4.335 4.556 -0.000 0.000 0.296 71 H C 2.194 177.576 175.328 0.090 0.000 1.091 71 H CA 2.197 58.285 56.048 0.068 0.000 1.274 71 H CB 0.014 29.813 29.762 0.061 0.000 1.364 71 H HN 0.338 nan 8.280 nan 0.000 0.490 72 A N 1.024 124.042 122.820 0.332 0.000 1.930 72 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 72 A C 2.456 180.193 177.584 0.255 0.000 1.175 72 A CA 1.233 53.438 52.037 0.279 0.000 0.627 72 A CB -1.418 17.747 19.000 0.274 0.000 0.815 72 A HN 0.853 nan 8.150 nan 0.000 0.443 73 W N 0.717 122.058 121.300 0.068 0.000 2.353 73 W HA -0.206 4.454 4.660 -0.000 0.000 0.319 73 W C 1.731 178.291 176.519 0.068 0.000 1.207 73 W CA 1.608 58.986 57.345 0.054 0.000 1.291 73 W CB -0.303 29.171 29.460 0.023 0.000 1.159 73 W HN 0.301 nan 8.180 nan 0.000 0.478 74 I N 1.589 121.948 120.570 -0.353 0.000 2.113 74 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 74 I C 2.752 178.721 176.117 -0.247 0.000 1.064 74 I CA 1.993 63.014 61.300 -0.465 0.000 1.320 74 I CB -1.380 36.441 38.000 -0.299 0.000 1.028 74 I HN 0.143 nan 8.210 nan 0.000 0.406 75 G N 0.586 109.285 108.800 -0.168 0.000 2.433 75 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 75 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 75 G C 1.607 176.490 174.900 -0.029 0.000 1.186 75 G CA 0.517 45.559 45.100 -0.097 0.000 0.779 75 G HN 0.130 nan 8.290 nan 0.000 0.543 76 M N -0.736 118.875 119.600 0.019 0.000 2.213 76 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 76 M C 2.136 178.435 176.300 -0.002 0.000 1.062 76 M CA 0.512 55.850 55.300 0.063 0.000 1.105 76 M CB -1.035 31.672 32.600 0.177 0.000 1.385 76 M HN 0.592 nan 8.290 nan 0.000 0.417 77 W N 1.851 122.929 121.300 -0.370 0.000 2.358 77 W HA -0.212 4.447 4.660 -0.000 0.000 0.303 77 W C 2.280 178.635 176.519 -0.272 0.000 1.208 77 W CA 1.661 58.725 57.345 -0.468 0.000 1.274 77 W CB -0.319 28.587 29.460 -0.924 0.000 1.138 77 W HN 0.312 nan 8.180 nan 0.000 0.515 78 Q N -0.198 119.528 119.800 -0.123 0.000 2.061 78 Q HA -0.234 4.105 4.340 -0.000 0.000 0.204 78 Q C 2.116 177.907 176.000 -0.348 0.000 0.984 78 Q CA 2.356 57.995 55.803 -0.273 0.000 0.846 78 Q CB -0.875 27.823 28.738 -0.066 0.000 0.902 78 Q HN 0.246 nan 8.270 nan 0.000 0.421 79 V N 1.468 121.263 119.914 -0.199 0.000 2.255 79 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 79 V C 2.301 178.271 176.094 -0.207 0.000 1.051 79 V CA 1.750 63.962 62.300 -0.146 0.000 1.018 79 V CB -0.728 31.127 31.823 0.053 0.000 0.641 79 V HN 0.331 nan 8.190 nan 0.000 0.445 80 L N 0.793 121.912 121.223 -0.172 0.000 2.042 80 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 80 L C 2.594 179.292 176.870 -0.287 0.000 1.076 80 L CA 2.172 56.920 54.840 -0.153 0.000 0.749 80 L CB -1.065 40.926 42.059 -0.114 0.000 0.893 80 L HN 0.611 nan 8.230 nan 0.000 0.432 81 T N -5.249 108.994 114.554 -0.519 0.000 3.160 81 T HA -0.038 4.312 4.350 -0.000 0.000 0.257 81 T C 1.133 175.566 174.700 -0.445 0.000 1.147 81 T CA 0.480 62.252 62.100 -0.547 0.000 1.064 81 T CB -0.093 68.224 68.868 -0.917 0.000 0.949 81 T HN 0.182 nan 8.240 nan 0.000 0.526 82 D N 0.187 120.278 120.400 -0.515 0.000 2.338 82 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 82 D C 1.149 177.167 176.300 -0.470 0.000 0.967 82 D CA 0.817 54.454 54.000 -0.605 0.000 0.896 82 D CB 0.039 40.232 40.800 -1.011 0.000 1.028 82 D HN 0.469 nan 8.370 nan 0.000 0.493 83 Y N 0.166 120.406 120.300 -0.100 0.000 2.500 83 Y HA 0.205 4.755 4.550 -0.000 0.000 0.284 83 Y C 1.053 176.917 175.900 -0.060 0.000 1.118 83 Y CA -0.121 57.939 58.100 -0.067 0.000 1.241 83 Y CB -0.027 38.401 38.460 -0.052 0.000 1.171 83 Y HN -0.308 nan 8.280 nan 0.000 0.540 84 V N 2.989 122.938 119.914 0.058 0.000 2.299 84 V HA 0.137 4.257 4.120 -0.000 0.000 0.255 84 V C 0.828 176.914 176.094 -0.013 0.000 1.100 84 V CA -0.624 61.692 62.300 0.027 0.000 0.938 84 V CB 0.582 32.419 31.823 0.024 0.000 1.139 84 V HN 0.160 nan 8.190 nan 0.000 0.490 85 K N 4.000 124.398 120.400 -0.004 0.000 1.991 85 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 85 K C -1.108 175.487 176.600 -0.007 0.000 1.045 85 K CA 0.622 56.900 56.287 -0.016 0.000 0.937 85 K CB -1.230 31.265 32.500 -0.008 0.000 0.720 85 K HN 0.493 nan 8.250 nan 0.000 0.438 86 P HA -0.059 nan 4.420 nan 0.000 0.261 86 P C 0.786 178.093 177.300 0.012 0.000 1.183 86 P CA 0.093 63.198 63.100 0.008 0.000 0.761 86 P CB 0.371 32.077 31.700 0.011 0.000 0.785 87 L N 4.776 126.008 121.223 0.015 0.000 2.012 87 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 87 L C 2.127 179.016 176.870 0.032 0.000 1.073 87 L CA 2.484 57.338 54.840 0.025 0.000 0.748 87 L CB -1.319 40.757 42.059 0.027 0.000 0.891 87 L HN 0.451 nan 8.230 nan 0.000 0.431 88 A N -0.342 122.494 122.820 0.026 0.000 1.834 88 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 88 A C 2.259 179.861 177.584 0.030 0.000 1.203 88 A CA 2.177 54.231 52.037 0.027 0.000 0.621 88 A CB -1.392 17.620 19.000 0.021 0.000 0.841 88 A HN 0.520 nan 8.150 nan 0.000 0.446 89 L N -0.187 121.051 121.223 0.026 0.000 2.089 89 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 89 L C 2.398 179.291 176.870 0.037 0.000 1.079 89 L CA 2.639 57.496 54.840 0.028 0.000 0.758 89 L CB -0.659 41.414 42.059 0.023 0.000 0.891 89 L HN 0.483 nan 8.230 nan 0.000 0.433 90 R N -0.919 119.604 120.500 0.039 0.000 2.062 90 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 90 R C 2.347 178.696 176.300 0.082 0.000 1.128 90 R CA 1.495 57.624 56.100 0.050 0.000 0.960 90 R CB -0.273 30.043 30.300 0.027 0.000 0.855 90 R HN 0.448 nan 8.270 nan 0.000 0.432 91 L N 0.262 121.534 121.223 0.080 0.000 2.079 91 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 91 L C 2.531 179.447 176.870 0.075 0.000 1.081 91 L CA 1.063 55.960 54.840 0.095 0.000 0.752 91 L CB -0.384 41.721 42.059 0.075 0.000 0.896 91 L HN 0.300 nan 8.230 nan 0.000 0.433 92 M N -0.455 119.178 119.600 0.054 0.000 2.086 92 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 92 M C 2.368 178.696 176.300 0.047 0.000 1.067 92 M CA 1.778 57.102 55.300 0.040 0.000 1.116 92 M CB -1.082 31.536 32.600 0.029 0.000 1.348 92 M HN 0.210 nan 8.290 nan 0.000 0.407 93 L N -0.544 120.716 121.223 0.062 0.000 2.083 93 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 93 L C 2.538 179.471 176.870 0.106 0.000 1.083 93 L CA 1.211 56.094 54.840 0.073 0.000 0.752 93 L CB -0.562 41.543 42.059 0.076 0.000 0.899 93 L HN 0.392 nan 8.230 nan 0.000 0.433 94 Q N -0.679 119.212 119.800 0.152 0.000 2.119 94 Q HA -0.225 4.114 4.340 -0.000 0.000 0.201 94 Q C 2.187 178.219 176.000 0.053 0.000 0.972 94 Q CA 1.184 57.125 55.803 0.231 0.000 0.847 94 Q CB -0.152 28.816 28.738 0.383 0.000 0.903 94 Q HN 0.317 nan 8.270 nan 0.000 0.433 95 L N 0.030 121.266 121.223 0.021 0.000 1.989 95 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 95 L C 2.066 178.903 176.870 -0.056 0.000 1.071 95 L CA 1.588 56.404 54.840 -0.041 0.000 0.749 95 L CB -0.706 41.342 42.059 -0.018 0.000 0.890 95 L HN 0.006 nan 8.230 nan 0.000 0.431 96 V N 0.124 120.027 119.914 -0.019 0.000 2.220 96 V HA -0.362 3.757 4.120 -0.000 0.000 0.246 96 V C 2.548 178.613 176.094 -0.048 0.000 1.049 96 V CA 2.408 64.692 62.300 -0.027 0.000 1.003 96 V CB -0.595 31.227 31.823 -0.001 0.000 0.634 96 V HN 0.455 nan 8.190 nan 0.000 0.444 97 I N -0.265 120.304 120.570 -0.002 0.000 2.185 97 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 97 I C 2.337 178.403 176.117 -0.085 0.000 1.088 97 I CA 1.552 62.860 61.300 0.013 0.000 1.347 97 I CB -0.530 37.572 38.000 0.169 0.000 1.041 97 I HN 0.193 nan 8.210 nan 0.000 0.415 98 V N 0.209 120.016 119.914 -0.177 0.000 2.283 98 V HA -0.195 3.924 4.120 -0.000 0.000 0.243 98 V C 2.433 178.384 176.094 -0.239 0.000 1.039 98 V CA 1.409 63.513 62.300 -0.326 0.000 1.016 98 V CB -0.310 31.187 31.823 -0.543 0.000 0.650 98 V HN 0.203 nan 8.190 nan 0.000 0.449 99 V N 0.662 120.466 119.914 -0.183 0.000 2.324 99 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 99 V C 2.738 178.734 176.094 -0.163 0.000 1.060 99 V CA 2.177 64.392 62.300 -0.142 0.000 1.042 99 V CB -1.322 30.442 31.823 -0.099 0.000 0.650 99 V HN 0.565 nan 8.190 nan 0.000 0.450 100 A N -0.356 122.343 122.820 -0.201 0.000 1.883 100 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 100 A C 2.249 179.471 177.584 -0.603 0.000 1.186 100 A CA 2.120 53.961 52.037 -0.327 0.000 0.624 100 A CB -0.610 18.205 19.000 -0.308 0.000 0.822 100 A HN 0.495 nan 8.150 nan 0.000 0.444 101 L N -0.530 120.396 121.223 -0.493 0.000 2.083 101 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 101 L C 2.525 179.278 176.870 -0.196 0.000 1.083 101 L CA 1.081 55.669 54.840 -0.421 0.000 0.752 101 L CB -0.328 41.623 42.059 -0.180 0.000 0.899 101 L HN 0.278 nan 8.230 nan 0.000 0.433 102 V N -1.279 118.539 119.914 -0.159 0.000 2.427 102 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 102 V C 2.367 178.449 176.094 -0.021 0.000 1.051 102 V CA 1.233 63.482 62.300 -0.085 0.000 1.048 102 V CB -0.154 31.613 31.823 -0.094 0.000 0.666 102 V HN 0.179 nan 8.190 nan 0.000 0.456 103 V N -0.797 119.104 119.914 -0.023 0.000 2.255 103 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 103 V C 2.321 178.566 176.094 0.251 0.000 1.051 103 V CA 2.170 64.520 62.300 0.082 0.000 1.018 103 V CB -0.812 31.043 31.823 0.054 0.000 0.641 103 V HN 0.460 nan 8.190 nan 0.000 0.445 104 Y N 0.112 120.438 120.300 0.043 0.000 2.096 104 Y HA -0.276 4.274 4.550 -0.000 0.000 0.278 104 Y C 2.564 178.498 175.900 0.057 0.000 1.192 104 Y CA 1.560 59.702 58.100 0.069 0.000 1.143 104 Y CB -1.408 37.072 38.460 0.035 0.000 0.963 104 Y HN 0.091 nan 8.280 nan 0.000 0.505 105 V N -0.114 119.898 119.914 0.163 0.000 2.379 105 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 105 V C 2.378 178.549 176.094 0.127 0.000 1.044 105 V CA 1.591 63.892 62.300 0.002 0.000 1.036 105 V CB -0.599 31.093 31.823 -0.219 0.000 0.664 105 V HN 0.316 nan 8.190 nan 0.000 0.453 106 I N -0.959 119.693 120.570 0.136 0.000 2.202 106 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 106 I C 2.456 178.699 176.117 0.211 0.000 1.091 106 I CA 1.916 63.310 61.300 0.156 0.000 1.368 106 I CB -0.477 37.568 38.000 0.075 0.000 1.058 106 I HN 0.357 nan 8.210 nan 0.000 0.410 107 Y N 1.994 122.350 120.300 0.093 0.000 2.274 107 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 107 Y C 2.321 178.256 175.900 0.058 0.000 1.145 107 Y CA 1.340 59.484 58.100 0.073 0.000 1.203 107 Y CB -0.662 37.839 38.460 0.068 0.000 0.984 107 Y HN 0.066 nan 8.280 nan 0.000 0.533 108 G N -0.998 107.806 108.800 0.006 0.000 2.402 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 108 G C 1.608 176.428 174.900 -0.135 0.000 1.162 108 G CA 0.607 45.632 45.100 -0.125 0.000 0.777 108 G HN 0.459 nan 8.290 nan 0.000 0.539 109 F N 0.271 120.154 119.950 -0.112 0.000 2.202 109 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 109 F C 2.712 178.454 175.800 -0.097 0.000 1.082 109 F CA 0.742 58.693 58.000 -0.082 0.000 1.313 109 F CB 0.195 39.163 39.000 -0.052 0.000 1.024 109 F HN 0.010 nan 8.300 nan 0.000 0.495 110 V N -1.522 118.420 119.914 0.046 0.000 2.446 110 V HA -0.174 3.945 4.120 -0.000 0.000 0.244 110 V C 2.087 178.094 176.094 -0.145 0.000 1.039 110 V CA 1.037 63.315 62.300 -0.037 0.000 1.045 110 V CB -0.023 31.777 31.823 -0.037 0.000 0.681 110 V HN 0.065 nan 8.190 nan 0.000 0.459 111 V N 0.717 120.442 119.914 -0.314 0.000 2.261 111 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 111 V C 2.531 178.511 176.094 -0.190 0.000 1.047 111 V CA 2.442 64.554 62.300 -0.314 0.000 1.015 111 V CB -0.325 31.220 31.823 -0.463 0.000 0.642 111 V HN 0.545 nan 8.190 nan 0.000 0.446 112 V N -2.743 117.069 119.914 -0.169 0.000 2.488 112 V HA -0.090 4.029 4.120 -0.000 0.000 0.246 112 V C 2.524 178.570 176.094 -0.080 0.000 1.046 112 V CA 1.949 64.178 62.300 -0.118 0.000 1.053 112 V CB -1.613 30.151 31.823 -0.098 0.000 0.679 112 V HN 0.612 nan 8.190 nan 0.000 0.458 113 W N 1.079 122.343 121.300 -0.060 0.000 2.350 113 W HA 0.224 4.884 4.660 -0.000 0.000 0.289 113 W C 2.033 178.546 176.519 -0.010 0.000 1.215 113 W CA 0.709 58.047 57.345 -0.010 0.000 1.236 113 W CB -1.082 28.419 29.460 0.067 0.000 1.130 113 W HN 0.620 nan 8.180 nan 0.000 0.541 114 G N 0.189 108.974 108.800 -0.025 0.000 3.882 114 G HA2 0.423 4.383 3.960 -0.000 0.000 0.283 114 G HA3 0.423 4.383 3.960 -0.000 0.000 0.283 114 G C -0.447 174.439 174.900 -0.023 0.000 1.283 114 G CA 0.507 45.596 45.100 -0.017 0.000 1.402 114 G HN 0.372 nan 8.290 nan 0.000 0.618 115 V N 0.000 119.897 119.914 -0.029 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 115 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556