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 3gsd_1_B DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.918 175.900 0.030 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 15 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 16 S N 1.113 116.888 115.700 0.124 0.000 2.641 16 S HA 0.198 4.668 4.470 0.000 0.000 0.261 16 S C 0.756 175.427 174.600 0.119 0.000 1.257 16 S CA 0.026 58.284 58.200 0.097 0.000 0.983 16 S CB 0.670 63.910 63.200 0.067 0.000 0.990 16 S HN 0.761 nan 8.310 nan 0.000 0.572 17 N N 0.204 118.958 118.700 0.089 0.000 2.322 17 N HA 0.149 4.889 4.740 0.000 0.000 0.194 17 N C 0.306 175.867 175.510 0.086 0.000 1.126 17 N CA 0.135 53.234 53.050 0.083 0.000 0.845 17 N CB -0.634 37.888 38.487 0.058 0.000 0.976 17 N HN 0.731 nan 8.380 nan 0.000 0.475 18 A N 1.198 124.075 122.820 0.095 0.000 2.332 18 A HA 0.605 4.925 4.320 0.000 0.000 0.258 18 A C 0.381 178.031 177.584 0.110 0.000 1.087 18 A CA -0.602 51.497 52.037 0.102 0.000 0.802 18 A CB 0.132 19.207 19.000 0.125 0.000 1.042 18 A HN 0.490 nan 8.150 nan 0.000 0.489 19 I N -2.028 118.610 120.570 0.112 0.000 2.894 19 I HA 0.726 4.896 4.170 0.000 0.000 0.302 19 I C -1.305 174.887 176.117 0.125 0.000 1.188 19 I CA -1.124 60.243 61.300 0.113 0.000 1.014 19 I CB 2.261 40.321 38.000 0.100 0.000 1.242 19 I HN 0.250 nan 8.210 nan 0.000 0.430 20 V N 4.461 124.449 119.914 0.122 0.000 2.407 20 V HA 0.403 4.524 4.120 0.000 0.000 0.291 20 V C -0.133 176.046 176.094 0.142 0.000 1.018 20 V CA -0.627 61.755 62.300 0.136 0.000 0.842 20 V CB 1.662 33.552 31.823 0.112 0.000 0.996 20 V HN 0.547 nan 8.190 nan 0.000 0.426 21 V N 6.461 126.490 119.914 0.192 0.000 2.370 21 V HA 0.425 4.546 4.120 0.000 0.000 0.279 21 V C 0.100 176.345 176.094 0.252 0.000 1.029 21 V CA -0.479 61.934 62.300 0.188 0.000 0.870 21 V CB 1.453 33.365 31.823 0.148 0.000 0.984 21 V HN 0.623 nan 8.190 nan 0.000 0.451 22 L N 4.596 125.923 121.223 0.174 0.000 2.326 22 L HA 0.625 4.965 4.340 0.000 0.000 0.278 22 L C -0.070 176.911 176.870 0.185 0.000 1.092 22 L CA 0.019 54.961 54.840 0.169 0.000 0.810 22 L CB 1.266 43.391 42.059 0.111 0.000 1.153 22 L HN 0.773 nan 8.230 nan 0.000 0.439 23 C N 1.953 121.389 119.300 0.226 0.000 3.239 23 C HA 0.739 5.200 4.460 0.000 0.000 0.329 23 C C -0.174 174.951 174.990 0.225 0.000 1.252 23 C CA -0.246 58.912 59.018 0.232 0.000 1.323 23 C CB 1.892 29.856 27.740 0.373 0.000 1.663 23 C HN 0.954 nan 8.230 nan 0.000 0.487 24 T N 1.718 116.410 114.554 0.231 0.000 2.907 24 T HA 0.891 5.241 4.350 0.000 0.000 0.292 24 T C -0.473 174.395 174.700 0.279 0.000 1.043 24 T CA -0.177 62.061 62.100 0.229 0.000 1.003 24 T CB 1.768 70.761 68.868 0.209 0.000 1.084 24 T HN 1.781 nan 8.240 nan 0.000 0.483 25 A N 2.443 125.338 122.820 0.124 0.000 2.423 25 A HA 0.856 5.176 4.320 0.000 0.000 0.304 25 A C -2.084 175.479 177.584 -0.035 0.000 1.104 25 A CA -2.147 49.821 52.037 -0.114 0.000 0.757 25 A CB 1.331 20.231 19.000 -0.166 0.000 1.313 25 A HN 0.607 nan 8.150 nan 0.000 0.423 26 P HA 0.003 nan 4.420 nan 0.000 0.221 26 P C -0.333 176.999 177.300 0.054 0.000 1.150 26 P CA 1.584 64.732 63.100 0.079 0.000 0.800 26 P CB -0.110 31.631 31.700 0.068 0.000 0.787 27 D N -3.118 117.274 120.400 -0.013 0.000 2.692 27 D HA 0.116 4.757 4.640 0.000 0.000 0.290 27 D C 0.593 176.874 176.300 -0.032 0.000 1.281 27 D CA -0.810 53.186 54.000 -0.007 0.000 0.804 27 D CB 0.268 41.065 40.800 -0.005 0.000 1.331 27 D HN -0.260 nan 8.370 nan 0.000 0.432 28 E N -0.187 119.996 120.200 -0.028 0.000 2.072 28 E HA -0.126 4.225 4.350 0.000 0.000 0.191 28 E C 1.969 178.545 176.600 -0.039 0.000 0.985 28 E CA 1.291 57.670 56.400 -0.034 0.000 0.801 28 E CB -0.188 29.493 29.700 -0.033 0.000 0.750 28 E HN 0.508 nan 8.360 nan 0.000 0.452 29 A N 1.699 124.497 122.820 -0.037 0.000 1.873 29 A HA -0.278 4.042 4.320 0.000 0.000 0.218 29 A C 2.400 179.955 177.584 -0.047 0.000 1.193 29 A CA 2.490 54.506 52.037 -0.035 0.000 0.629 29 A CB -0.870 18.112 19.000 -0.030 0.000 0.826 29 A HN 0.366 nan 8.150 nan 0.000 0.447 30 S N -0.068 115.590 115.700 -0.071 0.000 2.383 30 S HA 0.102 4.573 4.470 0.000 0.000 0.227 30 S C 2.097 176.631 174.600 -0.110 0.000 1.026 30 S CA 1.325 59.460 58.200 -0.109 0.000 0.981 30 S CB -0.682 62.412 63.200 -0.176 0.000 0.818 30 S HN 0.949 nan 8.310 nan 0.000 0.472 31 A N 1.761 124.526 122.820 -0.093 0.000 1.898 31 A HA -0.098 4.222 4.320 0.000 0.000 0.216 31 A C 2.352 179.913 177.584 -0.039 0.000 1.181 31 A CA 1.507 53.505 52.037 -0.064 0.000 0.620 31 A CB -0.845 18.123 19.000 -0.053 0.000 0.819 31 A HN 0.642 nan 8.150 nan 0.000 0.442 32 Q N -0.307 119.470 119.800 -0.039 0.000 2.084 32 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 32 Q C 1.879 177.875 176.000 -0.008 0.000 0.978 32 Q CA 1.467 57.254 55.803 -0.026 0.000 0.844 32 Q CB -0.226 28.496 28.738 -0.026 0.000 0.898 32 Q HN 0.616 nan 8.270 nan 0.000 0.426 33 N N 0.712 119.406 118.700 -0.009 0.000 2.120 33 N HA -0.149 4.591 4.740 0.000 0.000 0.188 33 N C 1.716 177.251 175.510 0.041 0.000 1.024 33 N CA 0.818 53.873 53.050 0.009 0.000 0.852 33 N CB -0.313 38.174 38.487 -0.001 0.000 1.003 33 N HN 0.144 nan 8.380 nan 0.000 0.424 34 L N 1.103 122.354 121.223 0.046 0.000 2.017 34 L HA -0.014 4.326 4.340 0.000 0.000 0.208 34 L C 2.083 179.065 176.870 0.186 0.000 1.073 34 L CA 1.661 56.577 54.840 0.126 0.000 0.745 34 L CB -1.008 41.124 42.059 0.123 0.000 0.894 34 L HN 0.128 nan 8.230 nan 0.000 0.432 35 A N -0.268 122.629 122.820 0.127 0.000 1.883 35 A HA -0.150 4.170 4.320 0.000 0.000 0.217 35 A C 2.477 180.102 177.584 0.068 0.000 1.186 35 A CA 2.146 54.240 52.037 0.095 0.000 0.624 35 A CB -1.327 17.651 19.000 -0.038 0.000 0.822 35 A HN 0.617 nan 8.150 nan 0.000 0.444 36 A N -0.833 122.009 122.820 0.038 0.000 1.902 36 A HA -0.234 4.087 4.320 0.000 0.000 0.217 36 A C 2.148 179.738 177.584 0.010 0.000 1.181 36 A CA 1.760 53.807 52.037 0.017 0.000 0.623 36 A CB -0.621 18.386 19.000 0.012 0.000 0.818 36 A HN 0.673 nan 8.150 nan 0.000 0.443 37 Q N -0.617 119.206 119.800 0.038 0.000 2.050 37 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 37 Q C 2.185 178.106 176.000 -0.131 0.000 0.980 37 Q CA 1.674 57.489 55.803 0.020 0.000 0.840 37 Q CB -0.405 28.417 28.738 0.139 0.000 0.898 37 Q HN 0.473 nan 8.270 nan 0.000 0.424 38 V N 1.249 121.125 119.914 -0.064 0.000 2.332 38 V HA -0.275 3.845 4.120 0.000 0.000 0.248 38 V C 2.199 178.194 176.094 -0.166 0.000 1.055 38 V CA 1.641 63.829 62.300 -0.187 0.000 1.038 38 V CB -0.488 31.407 31.823 0.121 0.000 0.651 38 V HN 0.330 nan 8.190 nan 0.000 0.450 39 L N 0.128 121.313 121.223 -0.063 0.000 2.056 39 L HA -0.046 4.295 4.340 0.000 0.000 0.207 39 L C 2.644 179.449 176.870 -0.109 0.000 1.078 39 L CA 1.651 56.449 54.840 -0.071 0.000 0.749 39 L CB -1.101 40.944 42.059 -0.023 0.000 0.901 39 L HN 0.453 nan 8.230 nan 0.000 0.433 40 G N -0.683 108.053 108.800 -0.105 0.000 2.422 40 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 40 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 40 G C 1.409 176.222 174.900 -0.145 0.000 1.146 40 G CA 0.333 45.373 45.100 -0.101 0.000 0.769 40 G HN 0.274 nan 8.290 nan 0.000 0.547 41 E N 0.458 120.515 120.200 -0.238 0.000 2.511 41 E HA 0.015 4.366 4.350 0.000 0.000 0.196 41 E C 0.487 176.945 176.600 -0.236 0.000 1.066 41 E CA 0.115 56.344 56.400 -0.285 0.000 0.871 41 E CB -0.041 29.317 29.700 -0.569 0.000 0.863 41 E HN 0.451 nan 8.360 nan 0.000 0.520 42 K N 0.062 120.332 120.400 -0.216 0.000 3.150 42 K HA -0.182 4.139 4.320 0.000 0.000 0.267 42 K C 0.569 176.996 176.600 -0.289 0.000 1.028 42 K CA 0.155 56.302 56.287 -0.233 0.000 0.753 42 K CB -1.650 30.724 32.500 -0.211 0.000 1.288 42 K HN 0.162 nan 8.250 nan 0.000 0.473 43 L N -0.950 120.123 121.223 -0.249 0.000 2.693 43 L HA 0.322 4.663 4.340 0.000 0.000 0.235 43 L C 0.565 177.357 176.870 -0.130 0.000 1.127 43 L CA 0.069 54.789 54.840 -0.200 0.000 0.914 43 L CB 0.687 42.627 42.059 -0.197 0.000 1.193 43 L HN 0.371 nan 8.230 nan 0.000 0.502 44 A N -1.014 121.738 122.820 -0.114 0.000 2.574 44 A HA 0.728 5.048 4.320 0.000 0.000 0.297 44 A C 0.174 177.697 177.584 -0.102 0.000 1.062 44 A CA 0.122 52.145 52.037 -0.023 0.000 0.686 44 A CB 1.253 20.371 19.000 0.197 0.000 1.285 44 A HN -0.020 nan 8.150 nan 0.000 0.403 45 A N -0.174 122.565 122.820 -0.135 0.000 1.984 45 A HA 0.441 4.761 4.320 0.000 0.000 0.214 45 A C 0.919 178.493 177.584 -0.016 0.000 1.173 45 A CA 1.278 53.147 52.037 -0.280 0.000 0.673 45 A CB -0.469 18.189 19.000 -0.570 0.000 0.830 45 A HN 1.993 nan 8.150 nan 0.000 0.453 46 C N -0.820 118.544 119.300 0.106 0.000 2.891 46 C HA 0.620 5.080 4.460 0.000 0.000 0.342 46 C C -1.585 173.444 174.990 0.064 0.000 1.126 46 C CA -0.623 58.499 59.018 0.172 0.000 1.322 46 C CB 1.027 28.964 27.740 0.329 0.000 1.763 46 C HN 0.277 nan 8.230 nan 0.000 0.491 47 V N 5.186 125.082 119.914 -0.030 0.000 2.444 47 V HA 0.542 4.662 4.120 0.000 0.000 0.294 47 V C 0.171 176.159 176.094 -0.177 0.000 1.022 47 V CA -0.130 62.030 62.300 -0.232 0.000 0.850 47 V CB 1.824 33.414 31.823 -0.388 0.000 0.992 47 V HN 0.940 nan 8.190 nan 0.000 0.426 48 T N 6.410 120.857 114.554 -0.178 0.000 2.771 48 T HA 0.672 5.022 4.350 0.000 0.000 0.281 48 T C -0.575 174.047 174.700 -0.129 0.000 0.982 48 T CA -0.348 61.687 62.100 -0.108 0.000 0.978 48 T CB 1.161 69.997 68.868 -0.053 0.000 0.930 48 T HN 0.225 nan 8.240 nan 0.000 0.447 49 L N 3.973 125.138 121.223 -0.096 0.000 2.307 49 L HA 0.522 4.862 4.340 0.000 0.000 0.284 49 L C -0.323 176.523 176.870 -0.041 0.000 1.023 49 L CA -0.255 54.540 54.840 -0.075 0.000 0.810 49 L CB 1.192 43.209 42.059 -0.070 0.000 1.231 49 L HN 0.554 nan 8.230 nan 0.000 0.423 50 L N 5.998 127.208 121.223 -0.022 0.000 2.387 50 L HA 0.446 4.786 4.340 0.000 0.000 0.259 50 L C -2.150 174.724 176.870 0.005 0.000 1.050 50 L CA -1.512 53.325 54.840 -0.006 0.000 0.922 50 L CB 0.988 43.051 42.059 0.006 0.000 1.280 50 L HN 0.402 nan 8.230 nan 0.000 0.449 51 P HA 0.208 nan 4.420 nan 0.000 0.276 51 P C 0.784 178.085 177.300 0.001 0.000 1.261 51 P CA 0.125 63.223 63.100 -0.003 0.000 0.800 51 P CB 1.170 32.856 31.700 -0.023 0.000 1.066 52 G N -1.171 107.626 108.800 -0.005 0.000 2.153 52 G HA2 -0.110 3.851 3.960 0.000 0.000 0.252 52 G HA3 -0.110 3.851 3.960 0.000 0.000 0.252 52 G C 0.415 175.366 174.900 0.084 0.000 0.994 52 G CA 0.167 45.256 45.100 -0.018 0.000 0.698 52 G HN 0.854 nan 8.290 nan 0.000 0.521 53 A N -0.754 122.135 122.820 0.116 0.000 2.313 53 A HA 0.804 5.125 4.320 0.000 0.000 0.261 53 A C 0.557 178.274 177.584 0.221 0.000 1.090 53 A CA 0.867 52.987 52.037 0.138 0.000 0.807 53 A CB 0.778 19.840 19.000 0.104 0.000 1.055 53 A HN 0.757 nan 8.150 nan 0.000 0.492 54 T N 1.326 115.976 114.554 0.159 0.000 2.824 54 T HA 0.547 4.898 4.350 0.000 0.000 0.282 54 T C -0.447 174.301 174.700 0.080 0.000 0.993 54 T CA -0.175 61.987 62.100 0.103 0.000 0.967 54 T CB 1.187 70.080 68.868 0.042 0.000 0.960 54 T HN 0.527 nan 8.240 nan 0.000 0.441 55 S N 2.757 118.512 115.700 0.091 0.000 2.473 55 S HA 0.673 5.143 4.470 0.000 0.000 0.307 55 S C -0.872 173.813 174.600 0.142 0.000 1.094 55 S CA -0.669 57.621 58.200 0.150 0.000 1.070 55 S CB 0.705 64.031 63.200 0.210 0.000 1.019 55 S HN 0.403 nan 8.310 nan 0.000 0.480 56 L N 4.248 125.540 121.223 0.113 0.000 2.329 56 L HA 0.747 5.087 4.340 0.000 0.000 0.279 56 L C -0.796 176.139 176.870 0.109 0.000 1.014 56 L CA -0.466 54.351 54.840 -0.037 0.000 0.814 56 L CB 0.866 42.880 42.059 -0.075 0.000 1.257 56 L HN 0.787 nan 8.230 nan 0.000 0.424 57 Y N 0.244 120.506 120.300 -0.064 0.000 2.662 57 Y HA 0.532 5.082 4.550 0.001 0.000 0.334 57 Y C -1.715 174.170 175.900 -0.025 0.000 1.185 57 Y CA -1.614 56.497 58.100 0.018 0.000 1.074 57 Y CB 0.521 39.018 38.460 0.061 0.000 1.330 57 Y HN 0.313 nan 8.280 nan 0.000 0.458 58 Y N 2.174 122.614 120.300 0.234 0.000 2.316 58 Y HA 0.287 4.837 4.550 0.000 0.000 0.331 58 Y C -0.435 175.708 175.900 0.406 0.000 1.083 58 Y CA -0.286 57.922 58.100 0.180 0.000 1.206 58 Y CB 1.159 39.677 38.460 0.096 0.000 1.195 58 Y HN 0.718 nan 8.280 nan 0.000 0.497 59 W N 5.599 127.021 121.300 0.203 0.000 2.830 59 W HA 0.282 4.943 4.660 0.000 0.000 0.335 59 W C -0.747 175.844 176.519 0.120 0.000 1.043 59 W CA -0.955 56.507 57.345 0.195 0.000 1.239 59 W CB 1.336 30.945 29.460 0.249 0.000 1.378 59 W HN 0.769 nan 8.180 nan 0.000 0.456 60 E N 3.285 123.257 120.200 -0.380 0.000 2.297 60 E HA -0.235 4.115 4.350 0.000 0.000 0.228 60 E C 1.025 177.600 176.600 -0.042 0.000 1.213 60 E CA 1.087 57.329 56.400 -0.263 0.000 0.712 60 E CB -1.286 28.264 29.700 -0.251 0.000 1.202 60 E HN 0.987 nan 8.360 nan 0.000 0.376 61 G N -0.657 108.165 108.800 0.036 0.000 2.205 61 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 61 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 61 G C 0.139 175.188 174.900 0.249 0.000 0.980 61 G CA 0.814 45.979 45.100 0.108 0.000 0.632 61 G HN 0.142 nan 8.290 nan 0.000 0.533 62 K N -0.144 120.388 120.400 0.218 0.000 2.259 62 K HA 0.613 4.934 4.320 0.000 0.000 0.252 62 K C -0.389 176.121 176.600 -0.151 0.000 0.936 62 K CA -1.225 55.124 56.287 0.104 0.000 0.810 62 K CB 2.261 34.785 32.500 0.040 0.000 1.143 62 K HN 0.237 nan 8.250 nan 0.000 0.427 63 L N 3.477 124.414 121.223 -0.477 0.000 2.385 63 L HA 0.109 4.449 4.340 0.000 0.000 0.281 63 L C -0.122 176.442 176.870 -0.510 0.000 1.106 63 L CA 0.683 55.008 54.840 -0.858 0.000 0.856 63 L CB 0.072 41.650 42.059 -0.801 0.000 1.186 63 L HN 0.367 nan 8.230 nan 0.000 0.453 64 E N 4.585 124.410 120.200 -0.624 0.000 2.214 64 E HA 0.306 4.656 4.350 0.000 0.000 0.274 64 E C -1.057 175.171 176.600 -0.621 0.000 0.977 64 E CA -0.429 55.602 56.400 -0.614 0.000 0.827 64 E CB 1.730 30.945 29.700 -0.809 0.000 1.130 64 E HN 0.592 nan 8.360 nan 0.000 0.394 65 Q N 2.128 121.684 119.800 -0.406 0.000 2.397 65 Q HA 0.215 4.556 4.340 0.000 0.000 0.260 65 Q C -1.133 174.698 176.000 -0.282 0.000 1.002 65 Q CA -0.399 55.218 55.803 -0.309 0.000 0.716 65 Q CB 0.898 29.488 28.738 -0.248 0.000 1.258 65 Q HN 0.277 nan 8.270 nan 0.000 0.477 66 E N 2.438 122.522 120.200 -0.194 0.000 2.312 66 E HA 0.262 4.612 4.350 0.000 0.000 0.267 66 E C -1.208 175.333 176.600 -0.098 0.000 0.894 66 E CA -0.693 55.620 56.400 -0.144 0.000 0.773 66 E CB 1.419 31.137 29.700 0.031 0.000 1.241 66 E HN 0.533 nan 8.360 nan 0.000 0.432 67 Y N 0.863 121.196 120.300 0.056 0.000 2.359 67 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 67 Y C 1.103 177.052 175.900 0.081 0.000 1.143 67 Y CA 0.446 58.580 58.100 0.056 0.000 1.318 67 Y CB 0.935 39.417 38.460 0.037 0.000 1.234 67 Y HN 0.276 nan 8.280 nan 0.000 0.522 68 E N 0.721 121.074 120.200 0.256 0.000 2.458 68 E HA 0.518 4.869 4.350 0.000 0.000 0.278 68 E C -1.662 175.018 176.600 0.133 0.000 1.004 68 E CA -1.043 55.469 56.400 0.187 0.000 0.823 68 E CB 2.584 32.396 29.700 0.187 0.000 1.396 68 E HN 0.214 nan 8.360 nan 0.000 0.463 69 V N 1.841 121.813 119.914 0.097 0.000 2.417 69 V HA 0.212 4.332 4.120 0.000 0.000 0.291 69 V C -0.427 175.710 176.094 0.071 0.000 1.024 69 V CA -0.639 61.696 62.300 0.059 0.000 0.861 69 V CB 1.403 33.238 31.823 0.020 0.000 0.985 69 V HN 0.534 nan 8.190 nan 0.000 0.436 70 Q N 4.163 123.999 119.800 0.061 0.000 2.294 70 Q HA 0.574 4.915 4.340 0.000 0.000 0.257 70 Q C -1.324 174.697 176.000 0.034 0.000 0.955 70 Q CA 0.018 55.860 55.803 0.065 0.000 0.936 70 Q CB 1.179 29.953 28.738 0.061 0.000 1.188 70 Q HN 0.623 nan 8.270 nan 0.000 0.420 71 L N 3.978 125.231 121.223 0.050 0.000 2.331 71 L HA 0.526 4.866 4.340 0.000 0.000 0.275 71 L C -1.087 175.780 176.870 -0.005 0.000 1.022 71 L CA -0.615 54.202 54.840 -0.038 0.000 0.812 71 L CB 1.445 43.455 42.059 -0.083 0.000 1.257 71 L HN 0.571 nan 8.230 nan 0.000 0.435 72 L N 3.016 124.172 121.223 -0.111 0.000 2.377 72 L HA 0.455 4.795 4.340 0.000 0.000 0.270 72 L C -0.976 175.835 176.870 -0.100 0.000 0.991 72 L CA -0.010 54.824 54.840 -0.010 0.000 0.851 72 L CB 0.848 42.913 42.059 0.010 0.000 1.218 72 L HN 0.248 nan 8.230 nan 0.000 0.420 73 F N 2.668 122.657 119.950 0.064 0.000 2.404 73 F HA 0.404 4.931 4.527 0.000 0.000 0.358 73 F C 0.692 176.533 175.800 0.067 0.000 1.120 73 F CA -0.545 57.491 58.000 0.060 0.000 1.144 73 F CB 0.841 39.873 39.000 0.053 0.000 1.133 73 F HN 0.242 nan 8.300 nan 0.000 0.495 74 K N 2.877 123.402 120.400 0.209 0.000 2.264 74 K HA 0.505 4.825 4.320 0.000 0.000 0.277 74 K C -0.156 176.528 176.600 0.140 0.000 1.067 74 K CA -0.290 56.110 56.287 0.188 0.000 0.900 74 K CB 1.586 34.224 32.500 0.229 0.000 1.124 74 K HN 0.603 nan 8.250 nan 0.000 0.469 75 S N 2.083 117.854 115.700 0.118 0.000 3.144 75 S HA 0.473 4.944 4.470 0.000 0.000 0.325 75 S C -1.669 172.968 174.600 0.063 0.000 1.161 75 S CA -0.783 57.452 58.200 0.057 0.000 0.920 75 S CB 0.720 63.962 63.200 0.070 0.000 1.340 75 S HN 0.767 nan 8.310 nan 0.000 0.681 76 N N -0.886 117.860 118.700 0.077 0.000 2.405 76 N HA 0.302 5.042 4.740 0.000 0.000 0.285 76 N C 0.445 176.012 175.510 0.096 0.000 1.262 76 N CA 0.043 53.148 53.050 0.092 0.000 0.773 76 N CB 0.298 38.837 38.487 0.087 0.000 1.490 76 N HN 0.541 nan 8.380 nan 0.000 0.486 77 T N -3.223 111.372 114.554 0.069 0.000 2.849 77 T HA -0.156 4.194 4.350 0.000 0.000 0.270 77 T C 0.388 175.091 174.700 0.004 0.000 1.066 77 T CA 1.643 63.768 62.100 0.041 0.000 1.130 77 T CB -0.652 68.237 68.868 0.034 0.000 0.864 77 T HN 0.525 nan 8.240 nan 0.000 0.481 78 D N 0.895 121.290 120.400 -0.009 0.000 2.264 78 D HA -0.032 4.609 4.640 0.000 0.000 0.208 78 D C 1.179 177.257 176.300 -0.370 0.000 0.966 78 D CA 1.043 54.949 54.000 -0.156 0.000 0.864 78 D CB -0.253 40.452 40.800 -0.159 0.000 0.933 78 D HN 0.658 nan 8.370 nan 0.000 0.499 79 H N -1.107 117.948 119.070 -0.024 0.000 2.785 79 H HA 0.214 4.770 4.556 0.000 0.000 0.268 79 H C 1.381 176.695 175.328 -0.024 0.000 1.153 79 H CA -0.220 55.809 56.048 -0.031 0.000 1.111 79 H CB 0.381 30.113 29.762 -0.049 0.000 1.633 79 H HN 0.014 nan 8.280 nan 0.000 0.576 80 Q N 1.130 120.965 119.800 0.057 0.000 2.030 80 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 80 Q C 1.486 177.498 176.000 0.020 0.000 0.986 80 Q CA 1.863 57.689 55.803 0.038 0.000 0.843 80 Q CB 0.208 28.963 28.738 0.029 0.000 0.904 80 Q HN 0.577 nan 8.270 nan 0.000 0.420 81 Q N -0.258 119.548 119.800 0.009 0.000 2.061 81 Q HA -0.178 4.163 4.340 0.000 0.000 0.204 81 Q C 2.134 178.148 176.000 0.022 0.000 0.984 81 Q CA 1.479 57.286 55.803 0.008 0.000 0.846 81 Q CB -0.242 28.494 28.738 -0.003 0.000 0.902 81 Q HN 0.518 nan 8.270 nan 0.000 0.421 82 A N 0.849 123.687 122.820 0.031 0.000 1.902 82 A HA -0.183 4.137 4.320 0.000 0.000 0.217 82 A C 2.054 179.681 177.584 0.072 0.000 1.181 82 A CA 1.215 53.286 52.037 0.057 0.000 0.623 82 A CB -0.659 18.377 19.000 0.060 0.000 0.818 82 A HN 0.345 nan 8.150 nan 0.000 0.443 83 L N 0.005 121.252 121.223 0.040 0.000 1.989 83 L HA -0.145 4.195 4.340 0.000 0.000 0.211 83 L C 2.337 179.200 176.870 -0.012 0.000 1.071 83 L CA 1.846 56.682 54.840 -0.007 0.000 0.749 83 L CB -0.647 41.382 42.059 -0.049 0.000 0.890 83 L HN 0.418 nan 8.230 nan 0.000 0.431 84 L N -1.119 120.093 121.223 -0.019 0.000 2.012 84 L HA -0.258 4.082 4.340 0.000 0.000 0.210 84 L C 2.375 179.252 176.870 0.011 0.000 1.073 84 L CA 1.968 56.792 54.840 -0.026 0.000 0.748 84 L CB -1.214 40.835 42.059 -0.016 0.000 0.891 84 L HN 0.334 nan 8.230 nan 0.000 0.431 85 T N -1.401 113.178 114.554 0.041 0.000 2.708 85 T HA -0.264 4.086 4.350 0.000 0.000 0.266 85 T C 1.698 176.454 174.700 0.093 0.000 1.037 85 T CA 1.517 63.649 62.100 0.054 0.000 1.146 85 T CB -0.413 68.491 68.868 0.060 0.000 0.865 85 T HN 0.303 nan 8.240 nan 0.000 0.435 86 Y N 1.392 121.712 120.300 0.033 0.000 2.145 86 Y HA -0.104 4.447 4.550 0.000 0.000 0.286 86 Y C 2.087 178.081 175.900 0.155 0.000 1.145 86 Y CA 1.093 59.251 58.100 0.097 0.000 1.148 86 Y CB -0.370 38.082 38.460 -0.012 0.000 0.981 86 Y HN 0.152 nan 8.280 nan 0.000 0.507 87 I N 0.064 120.738 120.570 0.174 0.000 2.179 87 I HA -0.315 3.855 4.170 0.000 0.000 0.242 87 I C 2.379 178.545 176.117 0.081 0.000 1.088 87 I CA 1.694 63.057 61.300 0.105 0.000 1.357 87 I CB -0.435 37.532 38.000 -0.056 0.000 1.051 87 I HN 0.094 nan 8.210 nan 0.000 0.409 88 K N 1.241 121.654 120.400 0.021 0.000 2.160 88 K HA -0.222 4.099 4.320 0.000 0.000 0.206 88 K C 1.897 178.479 176.600 -0.031 0.000 1.047 88 K CA 1.696 57.979 56.287 -0.007 0.000 0.930 88 K CB -0.152 32.337 32.500 -0.018 0.000 0.720 88 K HN 0.400 nan 8.250 nan 0.000 0.450 89 Q N -1.424 118.324 119.800 -0.086 0.000 2.360 89 Q HA 0.030 4.371 4.340 0.000 0.000 0.202 89 Q C -0.082 175.569 176.000 -0.581 0.000 0.915 89 Q CA 0.419 56.053 55.803 -0.281 0.000 0.943 89 Q CB 0.407 28.953 28.738 -0.320 0.000 1.064 89 Q HN 0.462 nan 8.270 nan 0.000 0.511 90 H N -0.884 118.071 119.070 -0.193 0.000 2.790 90 H HA 0.229 4.785 4.556 0.000 0.000 0.232 90 H C -1.031 174.274 175.328 -0.038 0.000 1.313 90 H CA -0.258 55.691 56.048 -0.166 0.000 1.011 90 H CB 0.306 29.880 29.762 -0.314 0.000 2.105 90 H HN 0.064 nan 8.280 nan 0.000 0.580 91 H N 1.035 120.087 119.070 -0.030 0.000 2.569 91 H HA 0.179 4.735 4.556 0.000 0.000 0.357 91 H C -1.712 173.572 175.328 -0.072 0.000 1.153 91 H CA -2.225 53.798 56.048 -0.042 0.000 1.193 91 H CB 2.554 32.298 29.762 -0.029 0.000 1.602 91 H HN 0.130 nan 8.280 nan 0.000 0.523 92 P HA -0.096 nan 4.420 nan 0.000 0.220 92 P C -0.151 177.230 177.300 0.135 0.000 1.148 92 P CA 0.987 64.018 63.100 -0.115 0.000 0.803 92 P CB 0.187 31.704 31.700 -0.305 0.000 0.782 93 Y N 0.130 120.655 120.300 0.375 0.000 2.304 93 Y HA 0.205 4.756 4.550 0.000 0.000 0.327 93 Y C 2.195 178.134 175.900 0.066 0.000 1.209 93 Y CA -1.136 57.052 58.100 0.147 0.000 1.299 93 Y CB 0.013 38.493 38.460 0.034 0.000 1.249 93 Y HN -0.062 nan 8.280 nan 0.000 0.519 94 Q N 0.543 120.459 119.800 0.192 0.000 2.123 94 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 94 Q C -0.375 175.669 176.000 0.073 0.000 0.966 94 Q CA 1.413 57.282 55.803 0.109 0.000 0.845 94 Q CB 0.245 29.046 28.738 0.105 0.000 0.907 94 Q HN 0.785 nan 8.270 nan 0.000 0.439 95 T N 3.583 118.172 114.554 0.058 0.000 3.317 95 T HA 0.351 4.702 4.350 0.000 0.000 0.361 95 T C -2.644 172.028 174.700 -0.046 0.000 1.499 95 T CA -1.202 60.908 62.100 0.017 0.000 1.529 95 T CB 1.475 70.385 68.868 0.070 0.000 0.997 95 T HN 0.253 nan 8.240 nan 0.000 0.624 96 P HA 0.223 nan 4.420 nan 0.000 0.276 96 P C -0.144 177.077 177.300 -0.133 0.000 1.244 96 P CA -0.511 62.456 63.100 -0.221 0.000 0.801 96 P CB 1.026 32.211 31.700 -0.858 0.000 1.006 97 E N 1.725 121.881 120.200 -0.073 0.000 2.366 97 E HA 0.167 4.517 4.350 0.000 0.000 0.266 97 E C -1.075 175.518 176.600 -0.012 0.000 1.015 97 E CA -0.054 56.332 56.400 -0.023 0.000 0.906 97 E CB -0.114 29.597 29.700 0.017 0.000 0.979 97 E HN 0.365 nan 8.360 nan 0.000 0.443 98 L N 6.519 127.739 121.223 -0.005 0.000 2.529 98 L HA 0.355 4.695 4.340 0.000 0.000 0.260 98 L C -1.127 175.755 176.870 0.020 0.000 0.997 98 L CA -0.344 54.498 54.840 0.003 0.000 0.885 98 L CB 0.950 42.991 42.059 -0.030 0.000 1.185 98 L HN 0.523 nan 8.230 nan 0.000 0.442 99 L N 3.747 124.997 121.223 0.044 0.000 2.349 99 L HA 0.592 4.933 4.340 0.000 0.000 0.278 99 L C -0.475 176.432 176.870 0.062 0.000 0.996 99 L CA -0.898 53.971 54.840 0.048 0.000 0.825 99 L CB 2.489 44.580 42.059 0.053 0.000 1.243 99 L HN 0.143 nan 8.230 nan 0.000 0.412 100 V N 4.845 124.791 119.914 0.054 0.000 2.364 100 V HA 0.346 4.466 4.120 0.000 0.000 0.272 100 V C 0.207 176.344 176.094 0.072 0.000 1.036 100 V CA -0.372 61.967 62.300 0.065 0.000 0.880 100 V CB 1.298 33.153 31.823 0.052 0.000 0.991 100 V HN 0.501 nan 8.190 nan 0.000 0.460 101 L N 8.257 129.532 121.223 0.085 0.000 2.289 101 L HA 0.499 4.839 4.340 0.000 0.000 0.285 101 L C -2.038 174.895 176.870 0.106 0.000 1.049 101 L CA -1.672 53.221 54.840 0.090 0.000 0.804 101 L CB 1.770 43.880 42.059 0.085 0.000 1.195 101 L HN 0.420 nan 8.230 nan 0.000 0.428 102 P HA 0.186 nan 4.420 nan 0.000 0.276 102 P C -0.944 176.451 177.300 0.158 0.000 1.244 102 P CA -0.363 62.847 63.100 0.185 0.000 0.801 102 P CB 1.771 33.637 31.700 0.277 0.000 1.006 103 V N 3.658 123.659 119.914 0.144 0.000 2.409 103 V HA 0.290 4.410 4.120 0.000 0.000 0.291 103 V C 1.948 177.967 176.094 -0.124 0.000 1.020 103 V CA -0.417 61.900 62.300 0.028 0.000 0.848 103 V CB 1.204 33.063 31.823 0.059 0.000 0.990 103 V HN 0.632 nan 8.190 nan 0.000 0.430 104 R N 2.717 122.978 120.500 -0.399 0.000 2.115 104 R HA 0.021 4.361 4.340 0.000 0.000 0.226 104 R C 0.271 176.351 176.300 -0.367 0.000 1.100 104 R CA 1.516 57.112 56.100 -0.840 0.000 0.980 104 R CB 0.342 30.193 30.300 -0.748 0.000 0.875 104 R HN 0.818 nan 8.270 nan 0.000 0.445 105 D N -2.683 117.613 120.400 -0.173 0.000 2.764 105 D HA 0.456 5.096 4.640 0.000 0.000 0.293 105 D C -1.518 174.771 176.300 -0.017 0.000 1.287 105 D CA 0.325 54.282 54.000 -0.071 0.000 0.768 105 D CB 1.392 42.146 40.800 -0.076 0.000 1.288 105 D HN 0.209 nan 8.370 nan 0.000 0.426 106 G N 0.047 108.859 108.800 0.020 0.000 2.441 106 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 106 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 106 G C -1.625 173.317 174.900 0.070 0.000 1.393 106 G CA -0.593 44.538 45.100 0.052 0.000 0.796 106 G HN 0.543 nan 8.290 nan 0.000 0.494 107 D N -0.115 120.337 120.400 0.088 0.000 2.425 107 D HA 0.162 4.803 4.640 0.000 0.000 0.247 107 D C 1.588 177.968 176.300 0.133 0.000 1.147 107 D CA -0.012 54.044 54.000 0.094 0.000 0.879 107 D CB 1.183 42.038 40.800 0.091 0.000 1.179 107 D HN 0.488 nan 8.370 nan 0.000 0.456 108 K N 3.003 123.458 120.400 0.091 0.000 2.044 108 K HA -0.231 4.089 4.320 0.000 0.000 0.210 108 K C 0.781 177.442 176.600 0.101 0.000 1.049 108 K CA 1.701 58.038 56.287 0.083 0.000 0.927 108 K CB 0.034 32.568 32.500 0.057 0.000 0.713 108 K HN 0.548 nan 8.250 nan 0.000 0.443 109 D N -0.370 120.094 120.400 0.106 0.000 2.117 109 D HA -0.184 4.457 4.640 0.000 0.000 0.197 109 D C 1.806 178.208 176.300 0.170 0.000 0.987 109 D CA 1.074 55.142 54.000 0.113 0.000 0.829 109 D CB -0.407 40.445 40.800 0.086 0.000 0.961 109 D HN 0.317 nan 8.370 nan 0.000 0.460 110 Y N 1.477 121.831 120.300 0.090 0.000 2.145 110 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 110 Y C 2.274 178.306 175.900 0.220 0.000 1.145 110 Y CA 1.194 59.383 58.100 0.148 0.000 1.148 110 Y CB -0.382 38.130 38.460 0.087 0.000 0.981 110 Y HN -0.112 nan 8.280 nan 0.000 0.507 111 L N -0.999 120.326 121.223 0.170 0.000 2.083 111 L HA -0.252 4.088 4.340 0.000 0.000 0.209 111 L C 2.473 179.345 176.870 0.003 0.000 1.083 111 L CA 1.574 56.455 54.840 0.069 0.000 0.752 111 L CB -0.695 41.428 42.059 0.106 0.000 0.899 111 L HN 0.127 nan 8.230 nan 0.000 0.433 112 S N -1.135 114.592 115.700 0.044 0.000 2.383 112 S HA -0.218 4.252 4.470 0.000 0.000 0.227 112 S C 1.499 176.110 174.600 0.019 0.000 1.026 112 S CA 1.259 59.477 58.200 0.030 0.000 0.981 112 S CB -0.380 62.852 63.200 0.054 0.000 0.818 112 S HN 0.587 nan 8.310 nan 0.000 0.472 113 W N 2.265 123.474 121.300 -0.153 0.000 2.381 113 W HA 0.038 4.698 4.660 0.001 0.000 0.301 113 W C 1.836 178.216 176.519 -0.232 0.000 1.205 113 W CA 0.723 57.959 57.345 -0.183 0.000 1.285 113 W CB -0.536 28.800 29.460 -0.206 0.000 1.133 113 W HN 0.245 nan 8.180 nan 0.000 0.521 114 L N 1.324 122.300 121.223 -0.413 0.000 2.017 114 L HA -0.278 4.062 4.340 0.000 0.000 0.208 114 L C 2.172 178.767 176.870 -0.459 0.000 1.073 114 L CA 2.169 56.634 54.840 -0.625 0.000 0.745 114 L CB -0.861 40.975 42.059 -0.372 0.000 0.894 114 L HN -0.030 nan 8.230 nan 0.000 0.432 115 N N 0.512 119.058 118.700 -0.256 0.000 2.084 115 N HA -0.167 4.573 4.740 0.000 0.000 0.190 115 N C 1.835 177.228 175.510 -0.194 0.000 1.030 115 N CA 1.642 54.594 53.050 -0.163 0.000 0.849 115 N CB -0.510 37.937 38.487 -0.068 0.000 1.012 115 N HN 0.514 nan 8.380 nan 0.000 0.423 116 A N 0.854 123.544 122.820 -0.215 0.000 1.972 116 A HA -0.128 4.193 4.320 0.000 0.000 0.219 116 A C 2.317 179.733 177.584 -0.280 0.000 1.169 116 A CA 1.953 53.874 52.037 -0.193 0.000 0.635 116 A CB -0.693 18.225 19.000 -0.137 0.000 0.810 116 A HN 0.469 nan 8.150 nan 0.000 0.446 117 S N -0.687 114.724 115.700 -0.483 0.000 2.481 117 S HA 0.077 4.547 4.470 0.000 0.000 0.231 117 S C 1.448 175.810 174.600 -0.397 0.000 0.996 117 S CA 1.209 59.098 58.200 -0.518 0.000 0.942 117 S CB -0.360 62.303 63.200 -0.895 0.000 0.768 117 S HN 0.465 nan 8.310 nan 0.000 0.520 118 L N -0.290 120.703 121.223 -0.384 0.000 2.575 118 L HA 0.422 4.762 4.340 0.000 0.000 0.228 118 L C 0.988 177.686 176.870 -0.287 0.000 1.075 118 L CA -0.374 54.190 54.840 -0.460 0.000 0.867 118 L CB -0.273 41.348 42.059 -0.729 0.000 1.097 118 L HN 0.240 nan 8.230 nan 0.000 0.485 119 L N 0.000 121.151 121.223 -0.120 0.000 2.949 119 L HA 0.000 4.340 4.340 0.000 0.000 0.249 119 L CA 0.000 54.843 54.840 0.006 0.000 0.813 119 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502