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 2f6m_1_B DATA FIRST_RESID 12 DATA SEQUENCE MDISQLFHDE VPLFDNSITS KDKEVIETLS EIYSIVITLD HVEKAYLKDS DATA SEQUENCE IDDTQYTNTV DKLLKQFKVY LNSQNKEEIN KHFQSIEAFA DTYNITASNA DATA SEQUENCE ITRLERG 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.295 176.300 -0.008 0.000 1.140 12 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 12 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 13 D N 1.621 122.025 120.400 0.006 0.000 2.383 13 D HA 0.457 5.096 4.640 -0.001 0.000 0.248 13 D C 1.220 177.544 176.300 0.040 0.000 1.170 13 D CA -0.312 53.705 54.000 0.028 0.000 0.977 13 D CB 1.228 42.050 40.800 0.037 0.000 1.120 13 D HN 0.791 nan 8.370 nan 0.000 0.481 14 I N -0.903 119.721 120.570 0.090 0.000 2.286 14 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 14 I C 2.124 178.354 176.117 0.188 0.000 1.115 14 I CA 0.954 62.361 61.300 0.180 0.000 1.392 14 I CB -0.479 37.673 38.000 0.254 0.000 1.065 14 I HN 0.109 nan 8.210 nan 0.000 0.418 15 S N 0.538 116.321 115.700 0.139 0.000 2.383 15 S HA -0.266 4.204 4.470 -0.001 0.000 0.229 15 S C 2.105 176.820 174.600 0.191 0.000 1.030 15 S CA 1.932 60.223 58.200 0.150 0.000 1.002 15 S CB -0.263 63.008 63.200 0.118 0.000 0.829 15 S HN 0.561 nan 8.310 nan 0.000 0.467 16 Q N 0.098 119.962 119.800 0.106 0.000 2.163 16 Q HA 0.223 4.563 4.340 -0.001 0.000 0.198 16 Q C 1.946 177.936 176.000 -0.016 0.000 0.954 16 Q CA 0.768 56.600 55.803 0.048 0.000 0.851 16 Q CB -0.499 28.231 28.738 -0.014 0.000 0.928 16 Q HN 0.490 nan 8.270 nan 0.000 0.459 17 L N -0.846 120.312 121.223 -0.109 0.000 2.093 17 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 17 L C 0.134 176.693 176.870 -0.518 0.000 1.085 17 L CA 1.606 56.225 54.840 -0.368 0.000 0.755 17 L CB -0.126 41.611 42.059 -0.538 0.000 0.904 17 L HN 0.152 nan 8.230 nan 0.000 0.435 18 F N -1.520 118.468 119.950 0.064 0.000 2.664 18 F HA 0.213 4.739 4.527 -0.001 0.000 0.322 18 F C 1.433 177.272 175.800 0.065 0.000 1.324 18 F CA -0.396 57.636 58.000 0.052 0.000 1.154 18 F CB -0.042 38.973 39.000 0.026 0.000 1.236 18 F HN 0.063 nan 8.300 nan 0.000 0.532 19 H N -0.040 119.088 119.070 0.095 0.000 2.294 19 H HA 0.057 4.613 4.556 -0.001 0.000 0.306 19 H C 0.460 175.825 175.328 0.062 0.000 1.065 19 H CA 1.475 57.562 56.048 0.064 0.000 1.343 19 H CB 0.429 30.206 29.762 0.025 0.000 1.396 19 H HN 0.136 nan 8.280 nan 0.000 0.506 20 D N 0.573 121.073 120.400 0.167 0.000 2.326 20 D HA 0.121 4.760 4.640 -0.001 0.000 0.248 20 D C -0.320 176.023 176.300 0.071 0.000 1.001 20 D CA -0.460 53.594 54.000 0.090 0.000 0.961 20 D CB 1.203 42.079 40.800 0.128 0.000 1.183 20 D HN 0.403 nan 8.370 nan 0.000 0.502 21 E N 0.176 120.399 120.200 0.038 0.000 2.413 21 E HA 0.182 4.532 4.350 -0.001 0.000 0.263 21 E C -0.522 176.100 176.600 0.035 0.000 1.015 21 E CA -0.073 56.344 56.400 0.028 0.000 0.916 21 E CB 1.191 30.894 29.700 0.005 0.000 0.947 21 E HN 0.065 nan 8.360 nan 0.000 0.440 22 V N 4.796 124.729 119.914 0.031 0.000 2.435 22 V HA 0.234 4.354 4.120 -0.001 0.000 0.290 22 V C -1.859 174.229 176.094 -0.010 0.000 1.030 22 V CA -1.611 60.704 62.300 0.025 0.000 0.881 22 V CB 1.194 33.043 31.823 0.044 0.000 0.983 22 V HN 0.645 nan 8.190 nan 0.000 0.445 23 P HA 0.222 nan 4.420 nan 0.000 0.274 23 P C 0.667 177.909 177.300 -0.097 0.000 1.237 23 P CA -0.598 62.481 63.100 -0.036 0.000 0.793 23 P CB 0.706 32.408 31.700 0.003 0.000 0.977 24 L N 0.996 122.103 121.223 -0.193 0.000 2.012 24 L HA 0.026 4.366 4.340 -0.001 0.000 0.210 24 L C 0.258 176.792 176.870 -0.561 0.000 1.073 24 L CA 1.758 56.336 54.840 -0.437 0.000 0.748 24 L CB -0.599 41.089 42.059 -0.618 0.000 0.891 24 L HN 0.284 nan 8.230 nan 0.000 0.431 25 F N -0.769 119.160 119.950 -0.035 0.000 2.538 25 F HA 0.306 4.833 4.527 -0.001 0.000 0.325 25 F C 0.292 176.081 175.800 -0.018 0.000 1.066 25 F CA -1.346 56.635 58.000 -0.033 0.000 0.946 25 F CB 0.707 39.684 39.000 -0.038 0.000 1.199 25 F HN -0.200 nan 8.300 nan 0.000 0.473 26 D N 0.990 121.502 120.400 0.186 0.000 2.488 26 D HA -0.005 4.635 4.640 -0.001 0.000 0.238 26 D C 0.750 177.107 176.300 0.095 0.000 1.138 26 D CA 0.403 54.465 54.000 0.104 0.000 0.873 26 D CB 0.617 41.464 40.800 0.078 0.000 1.183 26 D HN 0.468 nan 8.370 nan 0.000 0.458 27 N N 0.833 119.571 118.700 0.065 0.000 2.513 27 N HA -0.142 4.598 4.740 -0.001 0.000 0.187 27 N C 0.952 176.482 175.510 0.033 0.000 1.056 27 N CA 1.012 54.092 53.050 0.050 0.000 0.907 27 N CB 0.063 38.571 38.487 0.036 0.000 0.954 27 N HN 0.362 nan 8.380 nan 0.000 0.445 28 S N -0.580 115.138 115.700 0.031 0.000 2.554 28 S HA 0.178 4.648 4.470 -0.001 0.000 0.226 28 S C 0.444 175.047 174.600 0.006 0.000 0.980 28 S CA -0.683 57.526 58.200 0.015 0.000 0.939 28 S CB -0.243 62.966 63.200 0.015 0.000 0.832 28 S HN 0.251 nan 8.310 nan 0.000 0.486 29 I N 4.205 124.779 120.570 0.007 0.000 2.752 29 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 29 I C 0.864 176.946 176.117 -0.057 0.000 1.197 29 I CA 0.138 61.420 61.300 -0.030 0.000 1.432 29 I CB 0.875 38.835 38.000 -0.066 0.000 1.359 29 I HN 0.441 nan 8.210 nan 0.000 0.571 30 T N 2.477 116.995 114.554 -0.060 0.000 2.813 30 T HA 0.043 4.393 4.350 -0.001 0.000 0.297 30 T C 1.091 175.734 174.700 -0.094 0.000 1.036 30 T CA -0.098 61.965 62.100 -0.060 0.000 1.044 30 T CB 1.575 70.416 68.868 -0.045 0.000 0.993 30 T HN 0.694 nan 8.240 nan 0.000 0.535 31 S N 0.362 116.015 115.700 -0.078 0.000 2.368 31 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 31 S C 1.962 176.503 174.600 -0.098 0.000 1.030 31 S CA 1.236 59.383 58.200 -0.089 0.000 0.999 31 S CB -0.483 62.680 63.200 -0.060 0.000 0.844 31 S HN 0.752 nan 8.310 nan 0.000 0.459 32 K N 0.427 120.782 120.400 -0.075 0.000 2.057 32 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 32 K C 1.768 178.319 176.600 -0.082 0.000 1.050 32 K CA 1.490 57.737 56.287 -0.067 0.000 0.935 32 K CB -0.199 32.274 32.500 -0.045 0.000 0.715 32 K HN 0.296 nan 8.250 nan 0.000 0.439 33 D N 0.729 121.077 120.400 -0.087 0.000 2.117 33 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 33 D C 1.735 177.923 176.300 -0.187 0.000 0.987 33 D CA 1.142 55.090 54.000 -0.086 0.000 0.829 33 D CB 0.005 40.769 40.800 -0.061 0.000 0.961 33 D HN 0.119 nan 8.370 nan 0.000 0.460 34 K N 0.757 120.982 120.400 -0.291 0.000 2.057 34 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 34 K C 1.972 178.365 176.600 -0.345 0.000 1.049 34 K CA 1.058 57.033 56.287 -0.520 0.000 0.931 34 K CB 0.062 32.214 32.500 -0.580 0.000 0.714 34 K HN 0.057 nan 8.250 nan 0.000 0.440 35 E N 0.110 120.186 120.200 -0.207 0.000 2.085 35 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 35 E C 1.854 178.385 176.600 -0.116 0.000 0.994 35 E CA 1.244 57.565 56.400 -0.130 0.000 0.801 35 E CB 0.144 29.793 29.700 -0.085 0.000 0.743 35 E HN 0.128 nan 8.360 nan 0.000 0.453 36 V N 1.175 121.020 119.914 -0.115 0.000 2.287 36 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 36 V C 2.327 178.327 176.094 -0.157 0.000 1.053 36 V CA 1.776 64.018 62.300 -0.097 0.000 1.027 36 V CB -0.381 31.423 31.823 -0.031 0.000 0.646 36 V HN 0.324 nan 8.190 nan 0.000 0.447 37 I N -0.259 120.187 120.570 -0.208 0.000 2.252 37 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 37 I C 2.505 178.543 176.117 -0.132 0.000 1.102 37 I CA 1.550 62.720 61.300 -0.217 0.000 1.385 37 I CB -0.446 37.465 38.000 -0.148 0.000 1.064 37 I HN 0.372 nan 8.210 nan 0.000 0.414 38 E N 0.256 120.388 120.200 -0.112 0.000 2.110 38 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 38 E C 2.130 178.656 176.600 -0.124 0.000 0.988 38 E CA 1.714 58.068 56.400 -0.076 0.000 0.804 38 E CB -0.152 29.512 29.700 -0.061 0.000 0.745 38 E HN 0.460 nan 8.360 nan 0.000 0.458 39 T N 1.467 115.939 114.554 -0.137 0.000 2.777 39 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 39 T C 1.943 176.497 174.700 -0.243 0.000 1.040 39 T CA 0.719 62.707 62.100 -0.186 0.000 1.141 39 T CB -0.143 68.675 68.868 -0.084 0.000 0.868 39 T HN 0.078 nan 8.240 nan 0.000 0.444 40 L N 1.625 122.735 121.223 -0.190 0.000 2.083 40 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 40 L C 2.905 179.717 176.870 -0.096 0.000 1.083 40 L CA 1.452 56.193 54.840 -0.164 0.000 0.752 40 L CB -0.739 41.193 42.059 -0.211 0.000 0.899 40 L HN 0.381 nan 8.230 nan 0.000 0.433 41 S N -0.882 114.750 115.700 -0.114 0.000 2.382 41 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 41 S C 1.792 176.372 174.600 -0.033 0.000 1.027 41 S CA 0.952 59.117 58.200 -0.059 0.000 0.991 41 S CB -0.268 62.892 63.200 -0.066 0.000 0.823 41 S HN 0.407 nan 8.310 nan 0.000 0.469 42 E N 1.448 121.527 120.200 -0.201 0.000 2.072 42 E HA 0.061 4.410 4.350 -0.001 0.000 0.190 42 E C 2.171 178.614 176.600 -0.262 0.000 0.982 42 E CA 0.916 57.105 56.400 -0.351 0.000 0.803 42 E CB -0.449 28.712 29.700 -0.899 0.000 0.755 42 E HN 0.599 nan 8.360 nan 0.000 0.453 43 I N 0.614 121.042 120.570 -0.236 0.000 2.163 43 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 43 I C 2.560 178.804 176.117 0.211 0.000 1.085 43 I CA 1.368 62.691 61.300 0.038 0.000 1.347 43 I CB -0.390 37.639 38.000 0.048 0.000 1.044 43 I HN 0.074 nan 8.210 nan 0.000 0.408 44 Y N 1.865 122.201 120.300 0.059 0.000 2.165 44 Y HA -0.348 4.201 4.550 -0.001 0.000 0.286 44 Y C 2.880 178.828 175.900 0.079 0.000 1.155 44 Y CA 1.920 60.073 58.100 0.088 0.000 1.164 44 Y CB -0.384 38.102 38.460 0.043 0.000 0.978 44 Y HN 0.277 nan 8.280 nan 0.000 0.513 45 S N -0.173 115.603 115.700 0.126 0.000 2.399 45 S HA -0.225 4.245 4.470 -0.001 0.000 0.231 45 S C 1.947 176.549 174.600 0.004 0.000 1.022 45 S CA 1.640 59.859 58.200 0.031 0.000 0.983 45 S CB -1.069 62.176 63.200 0.076 0.000 0.803 45 S HN 0.564 nan 8.310 nan 0.000 0.480 46 I N 1.151 121.763 120.570 0.069 0.000 2.202 46 I HA -0.102 4.067 4.170 -0.001 0.000 0.242 46 I C 2.532 178.673 176.117 0.041 0.000 1.091 46 I CA 0.886 62.248 61.300 0.104 0.000 1.368 46 I CB -0.480 37.664 38.000 0.239 0.000 1.058 46 I HN 0.195 nan 8.210 nan 0.000 0.410 47 V N 1.183 121.117 119.914 0.032 0.000 2.255 47 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 47 V C 2.396 178.424 176.094 -0.110 0.000 1.051 47 V CA 1.703 63.978 62.300 -0.042 0.000 1.018 47 V CB -0.485 31.338 31.823 -0.001 0.000 0.641 47 V HN 0.287 nan 8.190 nan 0.000 0.445 48 I N 0.089 120.528 120.570 -0.218 0.000 2.142 48 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 48 I C 2.581 178.723 176.117 0.041 0.000 1.078 48 I CA 2.063 63.265 61.300 -0.163 0.000 1.343 48 I CB -1.795 36.016 38.000 -0.315 0.000 1.046 48 I HN 0.340 nan 8.210 nan 0.000 0.405 49 T N 1.755 116.324 114.554 0.026 0.000 2.684 49 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 49 T C 2.130 176.880 174.700 0.083 0.000 1.036 49 T CA 1.064 63.208 62.100 0.073 0.000 1.148 49 T CB -0.413 68.478 68.868 0.037 0.000 0.863 49 T HN 0.249 nan 8.240 nan 0.000 0.436 50 L N 0.746 121.987 121.223 0.030 0.000 2.083 50 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 50 L C 2.382 179.264 176.870 0.019 0.000 1.083 50 L CA 1.797 56.644 54.840 0.011 0.000 0.752 50 L CB -0.426 41.608 42.059 -0.040 0.000 0.899 50 L HN 0.279 nan 8.230 nan 0.000 0.433 51 D N -1.192 119.198 120.400 -0.016 0.000 2.144 51 D HA -0.235 4.404 4.640 -0.001 0.000 0.199 51 D C 2.142 178.393 176.300 -0.082 0.000 0.984 51 D CA 1.232 55.187 54.000 -0.075 0.000 0.834 51 D CB 0.104 40.813 40.800 -0.153 0.000 0.955 51 D HN 0.374 nan 8.370 nan 0.000 0.465 52 H N -0.731 118.345 119.070 0.010 0.000 2.395 52 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 52 H C 2.267 177.628 175.328 0.055 0.000 1.070 52 H CA 1.009 57.072 56.048 0.026 0.000 1.356 52 H CB -0.030 29.742 29.762 0.016 0.000 1.401 52 H HN 0.125 nan 8.280 nan 0.000 0.524 53 V N 1.388 121.412 119.914 0.184 0.000 2.358 53 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 53 V C 2.424 178.660 176.094 0.237 0.000 1.047 53 V CA 1.526 63.940 62.300 0.190 0.000 1.035 53 V CB -0.217 31.697 31.823 0.152 0.000 0.658 53 V HN 0.328 nan 8.190 nan 0.000 0.452 54 E N 0.492 120.807 120.200 0.191 0.000 2.058 54 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 54 E C 2.266 178.947 176.600 0.136 0.000 0.997 54 E CA 1.379 57.897 56.400 0.196 0.000 0.801 54 E CB -0.255 29.512 29.700 0.110 0.000 0.746 54 E HN 0.587 nan 8.360 nan 0.000 0.450 55 K N 0.430 120.877 120.400 0.077 0.000 2.057 55 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 55 K C 2.124 178.755 176.600 0.052 0.000 1.049 55 K CA 1.191 57.502 56.287 0.041 0.000 0.931 55 K CB -0.128 32.373 32.500 0.002 0.000 0.714 55 K HN 0.050 nan 8.250 nan 0.000 0.440 56 A N 0.378 123.254 122.820 0.092 0.000 1.969 56 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 56 A C 1.995 179.614 177.584 0.058 0.000 1.169 56 A CA 1.080 53.165 52.037 0.080 0.000 0.635 56 A CB -0.622 18.444 19.000 0.111 0.000 0.810 56 A HN 0.401 nan 8.150 nan 0.000 0.445 57 Y N 0.436 120.688 120.300 -0.079 0.000 2.242 57 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 57 Y C 1.844 177.624 175.900 -0.201 0.000 1.137 57 Y CA 1.493 59.446 58.100 -0.245 0.000 1.181 57 Y CB -0.255 37.827 38.460 -0.630 0.000 0.989 57 Y HN 0.224 nan 8.280 nan 0.000 0.527 58 L N 0.007 121.147 121.223 -0.138 0.000 2.191 58 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 58 L C 1.877 178.642 176.870 -0.177 0.000 1.103 58 L CA 1.433 56.170 54.840 -0.172 0.000 0.769 58 L CB -0.355 41.667 42.059 -0.062 0.000 0.908 58 L HN 0.100 nan 8.230 nan 0.000 0.438 59 K N -0.616 119.706 120.400 -0.130 0.000 2.458 59 K HA -0.003 4.317 4.320 -0.001 0.000 0.194 59 K C -0.308 176.215 176.600 -0.128 0.000 1.024 59 K CA -0.023 56.204 56.287 -0.100 0.000 1.108 59 K CB 0.140 32.611 32.500 -0.047 0.000 0.846 59 K HN 0.113 nan 8.250 nan 0.000 0.518 60 D N 1.095 121.362 120.400 -0.220 0.000 2.708 60 D HA -0.123 4.517 4.640 -0.001 0.000 0.236 60 D C 0.407 176.640 176.300 -0.111 0.000 1.146 60 D CA 1.277 55.142 54.000 -0.226 0.000 0.662 60 D CB -1.125 39.557 40.800 -0.195 0.000 1.059 60 D HN 0.397 nan 8.370 nan 0.000 0.428 61 S N -1.582 114.078 115.700 -0.067 0.000 2.524 61 S HA 0.241 4.711 4.470 -0.001 0.000 0.215 61 S C 0.923 175.540 174.600 0.029 0.000 0.986 61 S CA -0.346 57.847 58.200 -0.012 0.000 0.911 61 S CB 0.952 64.154 63.200 0.003 0.000 0.805 61 S HN 0.344 nan 8.310 nan 0.000 0.501 62 I N 2.428 123.033 120.570 0.058 0.000 2.441 62 I HA 0.303 4.472 4.170 -0.001 0.000 0.295 62 I C -0.202 176.005 176.117 0.151 0.000 0.994 62 I CA -0.828 60.553 61.300 0.134 0.000 1.144 62 I CB 1.394 39.533 38.000 0.232 0.000 1.314 62 I HN 0.112 nan 8.210 nan 0.000 0.445 63 D N 4.551 125.031 120.400 0.132 0.000 2.488 63 D HA -0.123 4.516 4.640 -0.001 0.000 0.238 63 D C 0.594 177.012 176.300 0.198 0.000 1.138 63 D CA 0.302 54.378 54.000 0.126 0.000 0.873 63 D CB 1.168 42.022 40.800 0.090 0.000 1.183 63 D HN 0.584 nan 8.370 nan 0.000 0.458 64 D N 2.407 122.922 120.400 0.193 0.000 2.149 64 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 64 D C 1.523 177.939 176.300 0.193 0.000 0.990 64 D CA 1.342 55.494 54.000 0.254 0.000 0.839 64 D CB 0.313 41.228 40.800 0.192 0.000 0.948 64 D HN 0.436 nan 8.370 nan 0.000 0.460 65 T N -0.257 114.371 114.554 0.124 0.000 2.809 65 T HA -0.084 4.266 4.350 -0.001 0.000 0.260 65 T C 1.961 176.698 174.700 0.062 0.000 1.039 65 T CA 0.761 62.906 62.100 0.076 0.000 1.141 65 T CB -0.203 68.696 68.868 0.052 0.000 0.869 65 T HN 0.221 nan 8.240 nan 0.000 0.437 66 Q N -0.271 119.577 119.800 0.080 0.000 2.096 66 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 66 Q C 2.101 178.138 176.000 0.061 0.000 0.982 66 Q CA 1.628 57.469 55.803 0.063 0.000 0.850 66 Q CB -0.306 28.478 28.738 0.076 0.000 0.901 66 Q HN 0.659 nan 8.270 nan 0.000 0.422 67 Y N 1.185 121.474 120.300 -0.018 0.000 2.114 67 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 67 Y C 2.276 178.089 175.900 -0.146 0.000 1.143 67 Y CA 2.066 60.108 58.100 -0.096 0.000 1.135 67 Y CB -0.532 37.814 38.460 -0.191 0.000 0.980 67 Y HN -0.013 nan 8.280 nan 0.000 0.499 68 T N 1.073 115.496 114.554 -0.219 0.000 2.708 68 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 68 T C 1.585 176.137 174.700 -0.247 0.000 1.037 68 T CA 1.597 63.519 62.100 -0.296 0.000 1.146 68 T CB -0.383 68.438 68.868 -0.079 0.000 0.865 68 T HN 0.377 nan 8.240 nan 0.000 0.435 69 N N 0.893 119.510 118.700 -0.138 0.000 2.120 69 N HA -0.062 4.678 4.740 -0.001 0.000 0.188 69 N C 2.118 177.557 175.510 -0.119 0.000 1.024 69 N CA 1.392 54.382 53.050 -0.099 0.000 0.852 69 N CB -0.906 37.552 38.487 -0.048 0.000 1.003 69 N HN 0.364 nan 8.380 nan 0.000 0.424 70 T N 0.779 115.252 114.554 -0.136 0.000 2.746 70 T HA -0.028 4.322 4.350 -0.001 0.000 0.267 70 T C 2.137 176.738 174.700 -0.166 0.000 1.039 70 T CA 0.825 62.855 62.100 -0.116 0.000 1.142 70 T CB -0.305 68.515 68.868 -0.079 0.000 0.866 70 T HN -0.024 nan 8.240 nan 0.000 0.444 71 V N 1.776 121.501 119.914 -0.315 0.000 2.453 71 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 71 V C 2.294 178.259 176.094 -0.215 0.000 1.048 71 V CA 1.574 63.677 62.300 -0.329 0.000 1.049 71 V CB -0.601 30.850 31.823 -0.619 0.000 0.672 71 V HN 0.370 nan 8.190 nan 0.000 0.457 72 D N 0.341 120.619 120.400 -0.203 0.000 2.116 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 72 D C 2.253 178.510 176.300 -0.072 0.000 0.998 72 D CA 1.409 55.337 54.000 -0.121 0.000 0.836 72 D CB -0.209 40.529 40.800 -0.104 0.000 0.951 72 D HN 0.400 nan 8.370 nan 0.000 0.449 73 K N -0.045 120.315 120.400 -0.067 0.000 2.057 73 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 73 K C 2.276 178.872 176.600 -0.006 0.000 1.049 73 K CA 0.660 56.927 56.287 -0.032 0.000 0.931 73 K CB -0.171 32.313 32.500 -0.028 0.000 0.714 73 K HN 0.138 nan 8.250 nan 0.000 0.440 74 L N 0.818 122.033 121.223 -0.014 0.000 2.046 74 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 74 L C 2.313 179.221 176.870 0.063 0.000 1.077 74 L CA 1.043 55.901 54.840 0.029 0.000 0.747 74 L CB -0.451 41.606 42.059 -0.003 0.000 0.896 74 L HN 0.186 nan 8.230 nan 0.000 0.432 75 L N -0.481 120.745 121.223 0.005 0.000 2.046 75 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 75 L C 2.812 179.744 176.870 0.103 0.000 1.077 75 L CA 1.194 56.050 54.840 0.027 0.000 0.747 75 L CB -0.528 41.509 42.059 -0.037 0.000 0.896 75 L HN 0.239 nan 8.230 nan 0.000 0.432 76 K N 0.070 120.501 120.400 0.051 0.000 2.026 76 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 76 K C 2.044 178.670 176.600 0.043 0.000 1.048 76 K CA 1.442 57.752 56.287 0.039 0.000 0.929 76 K CB -0.399 32.102 32.500 0.000 0.000 0.713 76 K HN 0.445 nan 8.250 nan 0.000 0.439 77 Q N -0.103 119.726 119.800 0.049 0.000 2.061 77 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 77 Q C 2.038 178.108 176.000 0.116 0.000 0.984 77 Q CA 1.637 57.449 55.803 0.016 0.000 0.846 77 Q CB -0.323 28.469 28.738 0.089 0.000 0.902 77 Q HN 0.248 nan 8.270 nan 0.000 0.421 78 F N 1.628 121.644 119.950 0.110 0.000 2.120 78 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 78 F C 1.849 177.728 175.800 0.131 0.000 1.095 78 F CA 1.630 59.734 58.000 0.172 0.000 1.249 78 F CB 0.091 39.159 39.000 0.112 0.000 0.995 78 F HN -0.105 nan 8.300 nan 0.000 0.480 79 K N -0.285 120.239 120.400 0.206 0.000 2.057 79 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 79 K C 1.993 178.577 176.600 -0.026 0.000 1.050 79 K CA 1.506 57.844 56.287 0.086 0.000 0.935 79 K CB -0.519 32.047 32.500 0.109 0.000 0.715 79 K HN 0.183 nan 8.250 nan 0.000 0.439 80 V N 0.770 120.639 119.914 -0.074 0.000 2.295 80 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 80 V C 1.951 177.949 176.094 -0.160 0.000 1.049 80 V CA 1.735 63.941 62.300 -0.157 0.000 1.024 80 V CB -0.613 31.050 31.823 -0.267 0.000 0.648 80 V HN 0.268 nan 8.190 nan 0.000 0.447 81 Y N -0.870 119.380 120.300 -0.083 0.000 2.114 81 Y HA -0.247 4.303 4.550 -0.001 0.000 0.284 81 Y C 2.360 178.173 175.900 -0.146 0.000 1.143 81 Y CA 1.557 59.592 58.100 -0.109 0.000 1.135 81 Y CB -0.349 38.041 38.460 -0.117 0.000 0.980 81 Y HN 0.155 nan 8.280 nan 0.000 0.499 82 L N 0.570 121.747 121.223 -0.077 0.000 2.042 82 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 82 L C 0.889 177.742 176.870 -0.028 0.000 1.076 82 L CA 1.652 56.427 54.840 -0.109 0.000 0.749 82 L CB -0.506 41.413 42.059 -0.234 0.000 0.893 82 L HN 0.159 nan 8.230 nan 0.000 0.432 83 N N -0.280 118.404 118.700 -0.025 0.000 2.652 83 N HA 0.071 4.811 4.740 -0.001 0.000 0.259 83 N C -0.203 175.302 175.510 -0.009 0.000 1.240 83 N CA 0.210 53.255 53.050 -0.009 0.000 0.951 83 N CB 0.140 38.621 38.487 -0.010 0.000 1.281 83 N HN 0.265 nan 8.380 nan 0.000 0.507 84 S N -0.460 115.239 115.700 -0.003 0.000 2.843 84 S HA 0.235 4.705 4.470 -0.001 0.000 0.301 84 S C -1.231 173.367 174.600 -0.003 0.000 1.206 84 S CA -0.403 57.797 58.200 -0.000 0.000 0.875 84 S CB 0.652 63.858 63.200 0.010 0.000 1.248 84 S HN 0.196 nan 8.310 nan 0.000 0.555 85 Q N 1.822 121.619 119.800 -0.005 0.000 2.463 85 Q HA -0.220 4.119 4.340 -0.001 0.000 0.299 85 Q C 0.392 176.383 176.000 -0.016 0.000 1.353 85 Q CA 1.111 56.905 55.803 -0.014 0.000 0.828 85 Q CB -2.524 26.200 28.738 -0.023 0.000 1.157 85 Q HN 0.911 nan 8.270 nan 0.000 0.436 86 N N 0.352 119.045 118.700 -0.012 0.000 2.927 86 N HA -0.326 4.414 4.740 -0.001 0.000 0.220 86 N C 0.829 176.337 175.510 -0.004 0.000 0.845 86 N CA 2.465 55.509 53.050 -0.010 0.000 1.089 86 N CB -0.284 38.194 38.487 -0.014 0.000 0.994 86 N HN 0.611 nan 8.380 nan 0.000 0.616 87 K N -0.599 119.799 120.400 -0.003 0.000 3.483 87 K HA -0.284 4.036 4.320 -0.001 0.000 0.288 87 K C 0.995 177.604 176.600 0.015 0.000 0.894 87 K CA 2.271 58.563 56.287 0.009 0.000 1.245 87 K CB -1.448 31.061 32.500 0.016 0.000 1.368 87 K HN 0.468 nan 8.250 nan 0.000 0.477 88 E N 1.112 121.313 120.200 0.003 0.000 2.170 88 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 88 E C 1.441 178.025 176.600 -0.025 0.000 0.981 88 E CA 1.468 57.867 56.400 -0.001 0.000 0.830 88 E CB 0.119 29.815 29.700 -0.006 0.000 0.775 88 E HN 0.321 nan 8.360 nan 0.000 0.470 89 E N 0.290 120.468 120.200 -0.038 0.000 2.274 89 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 89 E C 2.180 178.736 176.600 -0.073 0.000 0.996 89 E CA 0.994 57.356 56.400 -0.064 0.000 0.840 89 E CB -0.207 29.473 29.700 -0.034 0.000 0.772 89 E HN 0.616 nan 8.360 nan 0.000 0.491 90 I N -1.102 119.420 120.570 -0.079 0.000 2.406 90 I HA -0.075 4.094 4.170 -0.001 0.000 0.249 90 I C 2.084 178.008 176.117 -0.322 0.000 1.122 90 I CA 1.137 62.314 61.300 -0.206 0.000 1.431 90 I CB -0.348 37.512 38.000 -0.233 0.000 1.087 90 I HN -0.134 nan 8.210 nan 0.000 0.424 91 N N 1.836 120.508 118.700 -0.047 0.000 2.331 91 N HA -0.195 4.544 4.740 -0.001 0.000 0.180 91 N C 1.856 177.405 175.510 0.065 0.000 1.019 91 N CA 1.124 54.276 53.050 0.170 0.000 0.881 91 N CB -0.207 38.397 38.487 0.195 0.000 0.972 91 N HN 0.413 nan 8.380 nan 0.000 0.435 92 K N -0.509 119.842 120.400 -0.081 0.000 2.074 92 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 92 K C 1.161 177.633 176.600 -0.213 0.000 1.048 92 K CA 1.412 57.586 56.287 -0.188 0.000 0.926 92 K CB -0.175 32.118 32.500 -0.345 0.000 0.713 92 K HN 0.434 nan 8.250 nan 0.000 0.444 93 H N -1.266 117.763 119.070 -0.068 0.000 2.497 93 H HA 0.004 4.559 4.556 -0.001 0.000 0.282 93 H C 1.936 177.277 175.328 0.022 0.000 1.003 93 H CA 0.628 56.638 56.048 -0.063 0.000 1.307 93 H CB -0.040 29.633 29.762 -0.149 0.000 1.437 93 H HN 0.154 nan 8.280 nan 0.000 0.544 94 F N 1.965 122.000 119.950 0.142 0.000 2.120 94 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 94 F C 2.760 178.623 175.800 0.104 0.000 1.095 94 F CA 1.421 59.491 58.000 0.116 0.000 1.249 94 F CB -0.509 38.548 39.000 0.096 0.000 0.995 94 F HN 0.188 nan 8.300 nan 0.000 0.480 95 Q N -0.992 118.974 119.800 0.277 0.000 2.119 95 Q HA -0.172 4.168 4.340 -0.001 0.000 0.201 95 Q C 2.464 178.564 176.000 0.166 0.000 0.972 95 Q CA 1.593 57.504 55.803 0.180 0.000 0.847 95 Q CB -0.211 28.601 28.738 0.123 0.000 0.903 95 Q HN 0.309 nan 8.270 nan 0.000 0.433 96 S N -0.326 115.474 115.700 0.167 0.000 2.436 96 S HA -0.012 4.458 4.470 -0.001 0.000 0.228 96 S C 1.762 176.479 174.600 0.194 0.000 1.014 96 S CA 0.369 58.668 58.200 0.164 0.000 0.950 96 S CB -0.068 63.224 63.200 0.153 0.000 0.784 96 S HN 0.378 nan 8.310 nan 0.000 0.504 97 I N 1.121 121.814 120.570 0.204 0.000 2.252 97 I HA -0.106 4.064 4.170 -0.001 0.000 0.245 97 I C 2.499 178.775 176.117 0.265 0.000 1.102 97 I CA 1.174 62.602 61.300 0.214 0.000 1.385 97 I CB -0.284 37.852 38.000 0.227 0.000 1.064 97 I HN 0.328 nan 8.210 nan 0.000 0.414 98 E N 0.882 121.222 120.200 0.234 0.000 2.110 98 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 98 E C 2.333 179.034 176.600 0.168 0.000 0.988 98 E CA 1.232 57.744 56.400 0.188 0.000 0.804 98 E CB -0.124 29.662 29.700 0.143 0.000 0.745 98 E HN 0.515 nan 8.360 nan 0.000 0.458 99 A N 0.654 123.577 122.820 0.171 0.000 1.898 99 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 99 A C 1.934 179.614 177.584 0.160 0.000 1.181 99 A CA 0.908 53.026 52.037 0.135 0.000 0.620 99 A CB -0.639 18.436 19.000 0.126 0.000 0.819 99 A HN 0.337 nan 8.150 nan 0.000 0.442 100 F N 0.892 120.906 119.950 0.108 0.000 2.102 100 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 100 F C 2.549 178.473 175.800 0.207 0.000 1.105 100 F CA 1.359 59.464 58.000 0.175 0.000 1.239 100 F CB -0.310 38.794 39.000 0.173 0.000 0.991 100 F HN 0.248 nan 8.300 nan 0.000 0.474 101 A N -0.088 122.958 122.820 0.377 0.000 1.902 101 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 101 A C 1.833 179.484 177.584 0.111 0.000 1.181 101 A CA 2.177 54.376 52.037 0.271 0.000 0.623 101 A CB -1.066 18.094 19.000 0.266 0.000 0.818 101 A HN 0.456 nan 8.150 nan 0.000 0.443 102 D N -0.848 119.590 120.400 0.063 0.000 2.144 102 D HA -0.060 4.580 4.640 -0.001 0.000 0.200 102 D C 2.048 178.289 176.300 -0.100 0.000 0.978 102 D CA 1.697 55.695 54.000 -0.003 0.000 0.833 102 D CB -0.461 40.342 40.800 0.006 0.000 0.961 102 D HN 0.400 nan 8.370 nan 0.000 0.470 103 T N -0.628 113.801 114.554 -0.209 0.000 2.720 103 T HA -0.173 4.177 4.350 -0.001 0.000 0.268 103 T C 1.102 175.430 174.700 -0.619 0.000 1.037 103 T CA 1.107 62.917 62.100 -0.484 0.000 1.144 103 T CB -0.303 68.115 68.868 -0.750 0.000 0.864 103 T HN 0.302 nan 8.240 nan 0.000 0.444 104 Y N 0.817 120.983 120.300 -0.223 0.000 2.555 104 Y HA 0.374 4.924 4.550 -0.000 0.000 0.259 104 Y C 0.998 176.851 175.900 -0.080 0.000 1.179 104 Y CA -0.796 57.189 58.100 -0.192 0.000 1.230 104 Y CB -0.342 37.919 38.460 -0.332 0.000 1.146 104 Y HN 0.210 nan 8.280 nan 0.000 0.526 105 N N 1.514 120.236 118.700 0.037 0.000 2.725 105 N HA -0.226 4.514 4.740 -0.001 0.000 0.251 105 N C -0.945 174.618 175.510 0.087 0.000 1.031 105 N CA -0.079 53.000 53.050 0.048 0.000 0.720 105 N CB -0.852 37.653 38.487 0.030 0.000 0.930 105 N HN 0.344 nan 8.380 nan 0.000 0.543 106 I N 1.786 122.433 120.570 0.127 0.000 2.304 106 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 106 I C 0.861 177.057 176.117 0.132 0.000 1.018 106 I CA -0.184 61.213 61.300 0.162 0.000 1.260 106 I CB 1.316 39.473 38.000 0.261 0.000 1.390 106 I HN 0.152 nan 8.210 nan 0.000 0.475 107 T N 2.480 117.087 114.554 0.088 0.000 2.924 107 T HA 0.839 5.189 4.350 -0.001 0.000 0.291 107 T C -0.198 174.513 174.700 0.019 0.000 1.045 107 T CA -0.846 61.285 62.100 0.052 0.000 1.015 107 T CB 2.283 71.166 68.868 0.025 0.000 1.103 107 T HN 0.574 nan 8.240 nan 0.000 0.496 108 A N 0.964 123.784 122.820 -0.001 0.000 3.214 108 A HA 0.508 4.828 4.320 -0.001 0.000 0.203 108 A C 1.328 178.886 177.584 -0.043 0.000 0.960 108 A CA 0.104 52.116 52.037 -0.042 0.000 1.113 108 A CB -0.463 18.508 19.000 -0.048 0.000 1.280 108 A HN 1.106 nan 8.150 nan 0.000 0.573 109 S N 0.236 115.916 115.700 -0.034 0.000 2.399 109 S HA -0.214 4.256 4.470 -0.001 0.000 0.231 109 S C 1.417 175.996 174.600 -0.035 0.000 1.022 109 S CA 1.876 60.059 58.200 -0.029 0.000 0.983 109 S CB -0.509 62.680 63.200 -0.020 0.000 0.803 109 S HN 0.597 nan 8.310 nan 0.000 0.480 110 N N 2.733 121.409 118.700 -0.040 0.000 2.188 110 N HA 0.183 4.923 4.740 -0.001 0.000 0.184 110 N C 1.946 177.433 175.510 -0.039 0.000 1.018 110 N CA 1.245 54.278 53.050 -0.029 0.000 0.858 110 N CB -0.633 37.841 38.487 -0.022 0.000 0.989 110 N HN 0.571 nan 8.380 nan 0.000 0.426 111 A N 1.102 123.886 122.820 -0.059 0.000 1.873 111 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 111 A C 1.917 179.433 177.584 -0.114 0.000 1.186 111 A CA 0.966 52.952 52.037 -0.085 0.000 0.616 111 A CB -0.518 18.427 19.000 -0.091 0.000 0.823 111 A HN 0.107 nan 8.150 nan 0.000 0.442 112 I N 0.507 121.023 120.570 -0.090 0.000 2.208 112 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 112 I C 2.475 178.540 176.117 -0.088 0.000 1.097 112 I CA 2.073 63.317 61.300 -0.093 0.000 1.363 112 I CB -2.130 35.837 38.000 -0.056 0.000 1.051 112 I HN 0.253 nan 8.210 nan 0.000 0.413 113 T N 0.488 115.005 114.554 -0.061 0.000 2.746 113 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 113 T C 2.088 176.755 174.700 -0.055 0.000 1.039 113 T CA 1.523 63.596 62.100 -0.046 0.000 1.142 113 T CB -0.198 68.655 68.868 -0.026 0.000 0.866 113 T HN 0.116 nan 8.240 nan 0.000 0.444 114 R N 1.042 121.502 120.500 -0.066 0.000 2.075 114 R HA 0.146 4.486 4.340 -0.001 0.000 0.232 114 R C 2.218 178.445 176.300 -0.122 0.000 1.126 114 R CA 1.199 57.255 56.100 -0.073 0.000 0.963 114 R CB -0.948 29.314 30.300 -0.064 0.000 0.858 114 R HN 0.375 nan 8.270 nan 0.000 0.435 115 L N 0.670 121.777 121.223 -0.194 0.000 2.131 115 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 115 L C 2.231 179.000 176.870 -0.168 0.000 1.092 115 L CA 1.158 55.821 54.840 -0.295 0.000 0.759 115 L CB -0.478 41.260 42.059 -0.534 0.000 0.903 115 L HN 0.208 nan 8.230 nan 0.000 0.435 116 E N 0.110 120.243 120.200 -0.111 0.000 2.038 116 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 116 E C 2.197 178.774 176.600 -0.039 0.000 1.000 116 E CA 1.389 57.754 56.400 -0.058 0.000 0.803 116 E CB -0.209 29.464 29.700 -0.045 0.000 0.750 116 E HN 0.443 nan 8.360 nan 0.000 0.448 117 R N 0.465 120.939 120.500 -0.042 0.000 2.057 117 R HA -0.015 4.325 4.340 -0.001 0.000 0.229 117 R C 1.333 177.618 176.300 -0.025 0.000 1.136 117 R CA 1.306 57.390 56.100 -0.026 0.000 0.952 117 R CB -0.304 29.983 30.300 -0.022 0.000 0.848 117 R HN 0.107 nan 8.270 nan 0.000 0.430 118 G N 0.000 108.775 108.800 -0.042 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 118 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925