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_H 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 0.029 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 15 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 16 S N 0.523 116.358 115.700 0.226 0.000 2.652 16 S HA 0.277 4.747 4.470 -0.000 0.000 0.267 16 S C 0.521 175.196 174.600 0.125 0.000 1.201 16 S CA 0.178 58.459 58.200 0.134 0.000 0.996 16 S CB 0.633 63.897 63.200 0.106 0.000 1.054 16 S HN 0.757 nan 8.310 nan 0.000 0.561 17 N N -0.014 118.741 118.700 0.090 0.000 2.280 17 N HA 0.223 4.963 4.740 -0.000 0.000 0.192 17 N C 0.198 175.755 175.510 0.078 0.000 1.109 17 N CA 0.135 53.233 53.050 0.080 0.000 0.855 17 N CB -0.528 37.995 38.487 0.060 0.000 0.974 17 N HN 0.761 nan 8.380 nan 0.000 0.482 18 A N 0.959 123.829 122.820 0.082 0.000 2.351 18 A HA 0.617 4.937 4.320 -0.000 0.000 0.257 18 A C 0.321 177.955 177.584 0.082 0.000 1.087 18 A CA -0.637 51.449 52.037 0.082 0.000 0.798 18 A CB 0.042 19.104 19.000 0.104 0.000 1.033 18 A HN 0.496 nan 8.150 nan 0.000 0.488 19 I N -2.015 118.605 120.570 0.083 0.000 2.994 19 I HA 0.763 4.933 4.170 -0.000 0.000 0.306 19 I C -1.320 174.854 176.117 0.095 0.000 1.195 19 I CA -1.144 60.203 61.300 0.080 0.000 1.001 19 I CB 2.273 40.319 38.000 0.077 0.000 1.244 19 I HN 0.256 nan 8.210 nan 0.000 0.437 20 V N 4.107 124.074 119.914 0.089 0.000 2.443 20 V HA 0.380 4.500 4.120 -0.000 0.000 0.293 20 V C -0.188 175.978 176.094 0.120 0.000 1.021 20 V CA -0.606 61.760 62.300 0.111 0.000 0.848 20 V CB 1.701 33.575 31.823 0.086 0.000 0.998 20 V HN 0.546 nan 8.190 nan 0.000 0.424 21 V N 6.431 126.450 119.914 0.177 0.000 2.383 21 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 21 V C 0.117 176.357 176.094 0.242 0.000 1.036 21 V CA -0.457 61.946 62.300 0.171 0.000 0.889 21 V CB 1.464 33.355 31.823 0.112 0.000 0.985 21 V HN 0.614 nan 8.190 nan 0.000 0.459 22 L N 4.640 125.961 121.223 0.164 0.000 2.326 22 L HA 0.606 4.945 4.340 -0.000 0.000 0.278 22 L C -0.088 176.891 176.870 0.182 0.000 1.092 22 L CA 0.019 54.957 54.840 0.163 0.000 0.810 22 L CB 1.284 43.404 42.059 0.103 0.000 1.153 22 L HN 0.767 nan 8.230 nan 0.000 0.439 23 C N 2.063 121.501 119.300 0.230 0.000 3.170 23 C HA 0.749 5.209 4.460 -0.000 0.000 0.319 23 C C -0.051 175.074 174.990 0.226 0.000 1.260 23 C CA -0.236 58.925 59.018 0.238 0.000 1.374 23 C CB 1.923 29.890 27.740 0.378 0.000 1.739 23 C HN 0.954 nan 8.230 nan 0.000 0.479 24 T N 1.658 116.350 114.554 0.231 0.000 2.924 24 T HA 0.902 5.252 4.350 -0.000 0.000 0.291 24 T C -0.490 174.376 174.700 0.276 0.000 1.045 24 T CA -0.181 62.051 62.100 0.221 0.000 1.015 24 T CB 1.793 70.776 68.868 0.191 0.000 1.103 24 T HN 1.829 nan 8.240 nan 0.000 0.496 25 A N 2.127 125.019 122.820 0.119 0.000 2.454 25 A HA 0.836 5.156 4.320 -0.000 0.000 0.302 25 A C -2.169 175.383 177.584 -0.054 0.000 1.079 25 A CA -2.067 49.901 52.037 -0.115 0.000 0.731 25 A CB 1.372 20.270 19.000 -0.170 0.000 1.299 25 A HN 0.598 nan 8.150 nan 0.000 0.413 26 P HA -0.006 nan 4.420 nan 0.000 0.221 26 P C -0.261 177.062 177.300 0.039 0.000 1.150 26 P CA 1.684 64.813 63.100 0.047 0.000 0.800 26 P CB -0.117 31.600 31.700 0.028 0.000 0.787 27 D N -3.125 117.260 120.400 -0.025 0.000 2.665 27 D HA 0.102 4.742 4.640 -0.000 0.000 0.287 27 D C 0.607 176.884 176.300 -0.038 0.000 1.266 27 D CA -0.816 53.175 54.000 -0.014 0.000 0.830 27 D CB 0.227 41.020 40.800 -0.012 0.000 1.356 27 D HN -0.244 nan 8.370 nan 0.000 0.437 28 E N -0.188 119.993 120.200 -0.033 0.000 2.110 28 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 28 E C 1.910 178.483 176.600 -0.044 0.000 0.988 28 E CA 1.375 57.752 56.400 -0.039 0.000 0.804 28 E CB -0.170 29.509 29.700 -0.036 0.000 0.745 28 E HN 0.512 nan 8.360 nan 0.000 0.458 29 A N 1.697 124.492 122.820 -0.041 0.000 1.851 29 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 29 A C 2.408 179.961 177.584 -0.052 0.000 1.195 29 A CA 2.391 54.404 52.037 -0.040 0.000 0.622 29 A CB -0.857 18.123 19.000 -0.033 0.000 0.831 29 A HN 0.360 nan 8.150 nan 0.000 0.444 30 S N 0.052 115.706 115.700 -0.076 0.000 2.383 30 S HA 0.069 4.538 4.470 -0.000 0.000 0.227 30 S C 2.094 176.625 174.600 -0.114 0.000 1.026 30 S CA 1.370 59.502 58.200 -0.112 0.000 0.981 30 S CB -0.703 62.388 63.200 -0.181 0.000 0.818 30 S HN 0.947 nan 8.310 nan 0.000 0.472 31 A N 1.772 124.531 122.820 -0.101 0.000 1.902 31 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 31 A C 2.352 179.908 177.584 -0.048 0.000 1.181 31 A CA 1.542 53.536 52.037 -0.073 0.000 0.623 31 A CB -0.850 18.112 19.000 -0.063 0.000 0.818 31 A HN 0.650 nan 8.150 nan 0.000 0.443 32 Q N -0.307 119.466 119.800 -0.046 0.000 2.050 32 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 32 Q C 1.941 177.933 176.000 -0.014 0.000 0.980 32 Q CA 1.470 57.253 55.803 -0.034 0.000 0.840 32 Q CB -0.244 28.476 28.738 -0.031 0.000 0.898 32 Q HN 0.614 nan 8.270 nan 0.000 0.424 33 N N 0.770 119.462 118.700 -0.013 0.000 2.069 33 N HA -0.165 4.574 4.740 -0.000 0.000 0.191 33 N C 1.721 177.254 175.510 0.039 0.000 1.031 33 N CA 0.921 53.975 53.050 0.007 0.000 0.852 33 N CB -0.387 38.098 38.487 -0.003 0.000 1.018 33 N HN 0.140 nan 8.380 nan 0.000 0.423 34 L N 1.047 122.297 121.223 0.046 0.000 2.046 34 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 34 L C 2.077 179.053 176.870 0.177 0.000 1.077 34 L CA 1.692 56.610 54.840 0.131 0.000 0.747 34 L CB -0.985 41.153 42.059 0.132 0.000 0.896 34 L HN 0.142 nan 8.230 nan 0.000 0.432 35 A N -0.294 122.590 122.820 0.107 0.000 1.883 35 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 35 A C 2.483 180.095 177.584 0.047 0.000 1.186 35 A CA 2.119 54.194 52.037 0.063 0.000 0.624 35 A CB -1.334 17.628 19.000 -0.063 0.000 0.822 35 A HN 0.604 nan 8.150 nan 0.000 0.444 36 A N -0.777 122.056 122.820 0.023 0.000 1.908 36 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 36 A C 2.147 179.729 177.584 -0.003 0.000 1.181 36 A CA 1.801 53.842 52.037 0.006 0.000 0.627 36 A CB -0.626 18.377 19.000 0.005 0.000 0.818 36 A HN 0.684 nan 8.150 nan 0.000 0.445 37 Q N -0.641 119.172 119.800 0.020 0.000 2.050 37 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 37 Q C 2.181 178.070 176.000 -0.184 0.000 0.980 37 Q CA 1.613 57.408 55.803 -0.013 0.000 0.840 37 Q CB -0.414 28.394 28.738 0.116 0.000 0.898 37 Q HN 0.470 nan 8.270 nan 0.000 0.424 38 V N 1.344 121.182 119.914 -0.128 0.000 2.332 38 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 38 V C 2.208 178.199 176.094 -0.171 0.000 1.055 38 V CA 1.674 63.839 62.300 -0.224 0.000 1.038 38 V CB -0.505 31.384 31.823 0.109 0.000 0.651 38 V HN 0.332 nan 8.190 nan 0.000 0.450 39 L N 0.091 121.270 121.223 -0.073 0.000 2.056 39 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 39 L C 2.636 179.443 176.870 -0.104 0.000 1.078 39 L CA 1.636 56.432 54.840 -0.073 0.000 0.749 39 L CB -1.083 40.956 42.059 -0.032 0.000 0.901 39 L HN 0.457 nan 8.230 nan 0.000 0.433 40 G N -0.705 108.033 108.800 -0.103 0.000 2.422 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 40 G C 1.395 176.217 174.900 -0.130 0.000 1.146 40 G CA 0.296 45.339 45.100 -0.095 0.000 0.769 40 G HN 0.276 nan 8.290 nan 0.000 0.547 41 E N 0.507 120.578 120.200 -0.215 0.000 2.511 41 E HA 0.007 4.356 4.350 -0.000 0.000 0.196 41 E C 0.462 176.949 176.600 -0.187 0.000 1.066 41 E CA 0.133 56.387 56.400 -0.244 0.000 0.871 41 E CB 0.093 29.497 29.700 -0.492 0.000 0.863 41 E HN 0.188 nan 8.360 nan 0.000 0.520 42 K N -0.070 120.225 120.400 -0.174 0.000 3.096 42 K HA -0.191 4.129 4.320 -0.000 0.000 0.266 42 K C 0.657 177.135 176.600 -0.204 0.000 1.043 42 K CA 0.391 56.570 56.287 -0.179 0.000 0.758 42 K CB -2.228 30.180 32.500 -0.153 0.000 1.260 42 K HN 0.272 nan 8.250 nan 0.000 0.481 43 L N -1.360 119.751 121.223 -0.186 0.000 2.616 43 L HA 0.259 4.598 4.340 -0.000 0.000 0.229 43 L C 0.812 177.616 176.870 -0.109 0.000 1.110 43 L CA 0.370 55.129 54.840 -0.135 0.000 0.884 43 L CB 0.399 42.370 42.059 -0.147 0.000 1.115 43 L HN 0.346 nan 8.230 nan 0.000 0.481 44 A N -1.103 121.653 122.820 -0.106 0.000 2.594 44 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 44 A C 0.175 177.683 177.584 -0.126 0.000 1.071 44 A CA 0.130 52.144 52.037 -0.038 0.000 0.685 44 A CB 1.262 20.375 19.000 0.188 0.000 1.285 44 A HN -0.035 nan 8.150 nan 0.000 0.405 45 A N -0.457 122.268 122.820 -0.158 0.000 1.997 45 A HA 0.455 4.775 4.320 -0.000 0.000 0.212 45 A C 0.873 178.429 177.584 -0.047 0.000 1.178 45 A CA 1.222 53.077 52.037 -0.303 0.000 0.698 45 A CB -0.486 18.160 19.000 -0.589 0.000 0.842 45 A HN 1.927 nan 8.150 nan 0.000 0.458 46 C N -0.734 118.616 119.300 0.083 0.000 2.985 46 C HA 0.629 5.089 4.460 -0.000 0.000 0.332 46 C C -1.588 173.426 174.990 0.041 0.000 1.164 46 C CA -0.611 58.498 59.018 0.153 0.000 1.347 46 C CB 1.041 28.971 27.740 0.317 0.000 1.764 46 C HN 0.280 nan 8.230 nan 0.000 0.489 47 V N 5.064 124.948 119.914 -0.052 0.000 2.444 47 V HA 0.553 4.673 4.120 -0.000 0.000 0.294 47 V C 0.145 176.125 176.094 -0.191 0.000 1.022 47 V CA -0.148 61.998 62.300 -0.257 0.000 0.850 47 V CB 1.880 33.436 31.823 -0.444 0.000 0.992 47 V HN 0.938 nan 8.190 nan 0.000 0.426 48 T N 6.349 120.790 114.554 -0.189 0.000 2.771 48 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 48 T C -0.564 174.055 174.700 -0.135 0.000 0.982 48 T CA -0.368 61.663 62.100 -0.116 0.000 0.978 48 T CB 1.153 69.986 68.868 -0.059 0.000 0.930 48 T HN 0.218 nan 8.240 nan 0.000 0.447 49 L N 3.895 125.057 121.223 -0.102 0.000 2.295 49 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 49 L C -0.256 176.587 176.870 -0.045 0.000 1.035 49 L CA -0.291 54.501 54.840 -0.080 0.000 0.806 49 L CB 1.087 43.102 42.059 -0.074 0.000 1.214 49 L HN 0.560 nan 8.230 nan 0.000 0.426 50 L N 5.946 127.154 121.223 -0.025 0.000 2.387 50 L HA 0.437 4.777 4.340 -0.000 0.000 0.259 50 L C -2.124 174.749 176.870 0.004 0.000 1.050 50 L CA -1.504 53.331 54.840 -0.008 0.000 0.922 50 L CB 1.009 43.070 42.059 0.003 0.000 1.280 50 L HN 0.413 nan 8.230 nan 0.000 0.449 51 P HA 0.177 nan 4.420 nan 0.000 0.277 51 P C 0.789 178.094 177.300 0.009 0.000 1.271 51 P CA 0.147 63.247 63.100 -0.001 0.000 0.795 51 P CB 1.058 32.745 31.700 -0.021 0.000 1.101 52 G N -1.305 107.500 108.800 0.008 0.000 2.168 52 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.257 52 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.257 52 G C 0.439 175.401 174.900 0.104 0.000 0.997 52 G CA 0.210 45.315 45.100 0.009 0.000 0.708 52 G HN 0.858 nan 8.290 nan 0.000 0.520 53 A N -0.845 122.048 122.820 0.122 0.000 2.313 53 A HA 0.807 5.126 4.320 -0.000 0.000 0.261 53 A C 0.555 178.262 177.584 0.205 0.000 1.090 53 A CA 0.863 52.981 52.037 0.135 0.000 0.807 53 A CB 0.799 19.858 19.000 0.098 0.000 1.055 53 A HN 0.769 nan 8.150 nan 0.000 0.492 54 T N 1.298 115.935 114.554 0.139 0.000 2.841 54 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 54 T C -0.494 174.244 174.700 0.064 0.000 0.991 54 T CA -0.186 61.958 62.100 0.073 0.000 0.966 54 T CB 1.193 70.064 68.868 0.004 0.000 0.962 54 T HN 0.535 nan 8.240 nan 0.000 0.438 55 S N 2.804 118.554 115.700 0.084 0.000 2.482 55 S HA 0.695 5.164 4.470 -0.000 0.000 0.303 55 S C -0.841 173.851 174.600 0.154 0.000 1.091 55 S CA -0.687 57.602 58.200 0.148 0.000 1.057 55 S CB 0.733 64.050 63.200 0.194 0.000 1.031 55 S HN 0.401 nan 8.310 nan 0.000 0.485 56 L N 4.010 125.305 121.223 0.119 0.000 2.334 56 L HA 0.757 5.097 4.340 -0.000 0.000 0.276 56 L C -0.817 176.117 176.870 0.106 0.000 1.014 56 L CA -0.484 54.331 54.840 -0.042 0.000 0.815 56 L CB 0.875 42.879 42.059 -0.093 0.000 1.268 56 L HN 0.794 nan 8.230 nan 0.000 0.428 57 Y N 0.067 120.315 120.300 -0.087 0.000 2.687 57 Y HA 0.514 5.064 4.550 -0.000 0.000 0.338 57 Y C -1.734 174.136 175.900 -0.050 0.000 1.189 57 Y CA -1.615 56.480 58.100 -0.008 0.000 1.097 57 Y CB 0.400 38.886 38.460 0.045 0.000 1.342 57 Y HN 0.331 nan 8.280 nan 0.000 0.461 58 Y N 2.200 122.618 120.300 0.197 0.000 2.304 58 Y HA 0.302 4.851 4.550 -0.000 0.000 0.328 58 Y C -0.396 175.729 175.900 0.374 0.000 1.123 58 Y CA -0.206 57.986 58.100 0.152 0.000 1.218 58 Y CB 1.197 39.706 38.460 0.081 0.000 1.207 58 Y HN 0.727 nan 8.280 nan 0.000 0.495 59 W N 5.602 127.016 121.300 0.191 0.000 2.802 59 W HA 0.277 4.937 4.660 -0.000 0.000 0.331 59 W C -0.839 175.747 176.519 0.112 0.000 1.021 59 W CA -0.900 56.552 57.345 0.178 0.000 1.259 59 W CB 1.277 30.876 29.460 0.231 0.000 1.323 59 W HN 0.798 nan 8.180 nan 0.000 0.432 60 E N 3.132 123.096 120.200 -0.393 0.000 2.389 60 E HA -0.222 4.128 4.350 -0.000 0.000 0.243 60 E C 1.013 177.582 176.600 -0.051 0.000 1.154 60 E CA 1.087 57.328 56.400 -0.266 0.000 0.723 60 E CB -1.303 28.261 29.700 -0.226 0.000 1.261 60 E HN 0.997 nan 8.360 nan 0.000 0.390 61 G N -0.643 108.168 108.800 0.019 0.000 2.179 61 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 61 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 61 G C 0.126 175.166 174.900 0.234 0.000 0.977 61 G CA 0.805 45.955 45.100 0.083 0.000 0.641 61 G HN 0.116 nan 8.290 nan 0.000 0.533 62 K N -0.226 120.313 120.400 0.231 0.000 2.259 62 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 62 K C -0.427 176.131 176.600 -0.070 0.000 0.936 62 K CA -1.224 55.146 56.287 0.139 0.000 0.810 62 K CB 2.245 34.778 32.500 0.055 0.000 1.143 62 K HN 0.237 nan 8.250 nan 0.000 0.427 63 L N 3.391 124.391 121.223 -0.371 0.000 2.325 63 L HA 0.154 4.493 4.340 -0.000 0.000 0.284 63 L C -0.172 176.406 176.870 -0.487 0.000 1.089 63 L CA 0.567 54.926 54.840 -0.801 0.000 0.836 63 L CB 0.134 41.720 42.059 -0.789 0.000 1.184 63 L HN 0.371 nan 8.230 nan 0.000 0.444 64 E N 4.470 124.305 120.200 -0.609 0.000 2.212 64 E HA 0.347 4.697 4.350 -0.000 0.000 0.270 64 E C -1.110 175.122 176.600 -0.613 0.000 0.956 64 E CA -0.460 55.590 56.400 -0.583 0.000 0.825 64 E CB 1.815 31.092 29.700 -0.704 0.000 1.167 64 E HN 0.596 nan 8.360 nan 0.000 0.400 65 Q N 1.898 121.463 119.800 -0.391 0.000 2.337 65 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 65 Q C -1.203 174.645 176.000 -0.254 0.000 0.982 65 Q CA -0.402 55.225 55.803 -0.293 0.000 0.734 65 Q CB 1.056 29.648 28.738 -0.242 0.000 1.272 65 Q HN 0.295 nan 8.270 nan 0.000 0.461 66 E N 2.351 122.452 120.200 -0.166 0.000 2.343 66 E HA 0.277 4.627 4.350 -0.000 0.000 0.270 66 E C -1.273 175.264 176.600 -0.105 0.000 0.895 66 E CA -0.715 55.611 56.400 -0.123 0.000 0.767 66 E CB 1.317 31.054 29.700 0.061 0.000 1.248 66 E HN 0.487 nan 8.360 nan 0.000 0.440 67 Y N 0.927 121.264 120.300 0.061 0.000 2.346 67 Y HA 0.231 4.780 4.550 -0.000 0.000 0.330 67 Y C 1.006 176.953 175.900 0.079 0.000 1.178 67 Y CA 0.483 58.617 58.100 0.057 0.000 1.331 67 Y CB 0.735 39.218 38.460 0.037 0.000 1.253 67 Y HN 0.261 nan 8.280 nan 0.000 0.529 68 E N 0.405 120.755 120.200 0.250 0.000 2.449 68 E HA 0.531 4.881 4.350 -0.000 0.000 0.278 68 E C -1.674 175.002 176.600 0.127 0.000 0.992 68 E CA -1.042 55.465 56.400 0.179 0.000 0.807 68 E CB 2.631 32.435 29.700 0.173 0.000 1.350 68 E HN 0.214 nan 8.360 nan 0.000 0.462 69 V N 1.865 121.833 119.914 0.090 0.000 2.398 69 V HA 0.198 4.318 4.120 -0.000 0.000 0.286 69 V C -0.332 175.801 176.094 0.065 0.000 1.026 69 V CA -0.563 61.769 62.300 0.053 0.000 0.868 69 V CB 1.412 33.243 31.823 0.014 0.000 0.982 69 V HN 0.537 nan 8.190 nan 0.000 0.443 70 Q N 4.227 124.060 119.800 0.054 0.000 2.274 70 Q HA 0.603 4.942 4.340 -0.000 0.000 0.256 70 Q C -1.399 174.620 176.000 0.032 0.000 0.927 70 Q CA -0.041 55.798 55.803 0.060 0.000 0.939 70 Q CB 1.297 30.068 28.738 0.055 0.000 1.201 70 Q HN 0.618 nan 8.270 nan 0.000 0.426 71 L N 3.961 125.214 121.223 0.050 0.000 2.334 71 L HA 0.542 4.881 4.340 -0.000 0.000 0.273 71 L C -1.133 175.740 176.870 0.006 0.000 1.013 71 L CA -0.606 54.216 54.840 -0.029 0.000 0.816 71 L CB 1.544 43.559 42.059 -0.074 0.000 1.278 71 L HN 0.582 nan 8.230 nan 0.000 0.431 72 L N 2.993 124.161 121.223 -0.092 0.000 2.342 72 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 72 L C -0.950 175.873 176.870 -0.079 0.000 0.997 72 L CA 0.107 54.948 54.840 0.001 0.000 0.838 72 L CB 0.886 42.953 42.059 0.013 0.000 1.224 72 L HN 0.254 nan 8.230 nan 0.000 0.416 73 F N 2.587 122.568 119.950 0.051 0.000 2.405 73 F HA 0.428 4.955 4.527 -0.000 0.000 0.355 73 F C 0.604 176.435 175.800 0.052 0.000 1.121 73 F CA -0.575 57.453 58.000 0.047 0.000 1.112 73 F CB 0.978 40.003 39.000 0.041 0.000 1.126 73 F HN 0.260 nan 8.300 nan 0.000 0.481 74 K N 2.897 123.413 120.400 0.194 0.000 2.264 74 K HA 0.538 4.858 4.320 -0.000 0.000 0.277 74 K C -0.231 176.438 176.600 0.114 0.000 1.067 74 K CA -0.294 56.094 56.287 0.168 0.000 0.900 74 K CB 1.640 34.267 32.500 0.213 0.000 1.124 74 K HN 0.602 nan 8.250 nan 0.000 0.469 75 S N 1.972 117.727 115.700 0.091 0.000 2.973 75 S HA 0.463 4.932 4.470 -0.000 0.000 0.317 75 S C -1.739 172.881 174.600 0.033 0.000 1.196 75 S CA -0.789 57.425 58.200 0.023 0.000 0.894 75 S CB 0.765 63.992 63.200 0.044 0.000 1.292 75 S HN 0.781 nan 8.310 nan 0.000 0.614 76 N N -0.961 117.766 118.700 0.044 0.000 2.509 76 N HA 0.315 5.055 4.740 -0.000 0.000 0.280 76 N C 0.558 176.129 175.510 0.103 0.000 1.306 76 N CA 0.092 53.188 53.050 0.076 0.000 0.782 76 N CB 0.190 38.716 38.487 0.065 0.000 1.493 76 N HN 0.548 nan 8.380 nan 0.000 0.498 77 T N -3.467 111.136 114.554 0.082 0.000 2.803 77 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 77 T C 0.672 175.395 174.700 0.038 0.000 1.052 77 T CA 1.445 63.581 62.100 0.060 0.000 1.136 77 T CB -0.479 68.421 68.868 0.052 0.000 0.864 77 T HN 0.448 nan 8.240 nan 0.000 0.467 78 D N 1.183 121.609 120.400 0.044 0.000 2.263 78 D HA -0.044 4.595 4.640 -0.000 0.000 0.208 78 D C 1.122 177.270 176.300 -0.253 0.000 0.971 78 D CA 1.056 55.009 54.000 -0.079 0.000 0.867 78 D CB -0.226 40.527 40.800 -0.078 0.000 0.929 78 D HN 0.656 nan 8.370 nan 0.000 0.492 79 H N -0.990 118.067 119.070 -0.022 0.000 2.674 79 H HA 0.202 4.758 4.556 -0.000 0.000 0.274 79 H C 1.520 176.834 175.328 -0.022 0.000 1.121 79 H CA -0.174 55.856 56.048 -0.029 0.000 1.132 79 H CB 0.493 30.227 29.762 -0.047 0.000 1.606 79 H HN 0.042 nan 8.280 nan 0.000 0.558 80 Q N 0.780 120.617 119.800 0.061 0.000 2.020 80 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 80 Q C 1.931 177.942 176.000 0.019 0.000 0.982 80 Q CA 1.802 57.629 55.803 0.039 0.000 0.838 80 Q CB 0.260 29.018 28.738 0.034 0.000 0.899 80 Q HN 0.315 nan 8.270 nan 0.000 0.423 81 Q N 0.117 119.922 119.800 0.008 0.000 2.079 81 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 81 Q C 1.810 177.821 176.000 0.018 0.000 0.974 81 Q CA 2.010 57.816 55.803 0.007 0.000 0.840 81 Q CB -0.557 28.180 28.738 -0.002 0.000 0.898 81 Q HN 0.484 nan 8.270 nan 0.000 0.430 82 A N 0.093 122.924 122.820 0.020 0.000 1.933 82 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 82 A C 2.006 179.631 177.584 0.067 0.000 1.175 82 A CA 1.518 53.583 52.037 0.046 0.000 0.628 82 A CB -0.833 18.188 19.000 0.034 0.000 0.814 82 A HN 0.471 nan 8.150 nan 0.000 0.444 83 L N -0.252 120.991 121.223 0.034 0.000 2.027 83 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 83 L C 2.291 179.148 176.870 -0.022 0.000 1.074 83 L CA 1.696 56.527 54.840 -0.014 0.000 0.745 83 L CB -0.554 41.471 42.059 -0.056 0.000 0.898 83 L HN 0.393 nan 8.230 nan 0.000 0.433 84 L N -1.041 120.169 121.223 -0.022 0.000 2.012 84 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 84 L C 2.377 179.254 176.870 0.011 0.000 1.073 84 L CA 1.900 56.725 54.840 -0.026 0.000 0.748 84 L CB -1.092 40.958 42.059 -0.014 0.000 0.891 84 L HN 0.300 nan 8.230 nan 0.000 0.431 85 T N -1.506 113.073 114.554 0.042 0.000 2.708 85 T HA -0.249 4.100 4.350 -0.000 0.000 0.266 85 T C 1.689 176.448 174.700 0.098 0.000 1.037 85 T CA 1.436 63.569 62.100 0.055 0.000 1.146 85 T CB -0.372 68.531 68.868 0.059 0.000 0.865 85 T HN 0.292 nan 8.240 nan 0.000 0.435 86 Y N 1.470 121.793 120.300 0.038 0.000 2.114 86 Y HA -0.130 4.420 4.550 -0.000 0.000 0.284 86 Y C 2.107 178.109 175.900 0.169 0.000 1.143 86 Y CA 1.177 59.342 58.100 0.109 0.000 1.135 86 Y CB -0.396 38.060 38.460 -0.006 0.000 0.980 86 Y HN 0.141 nan 8.280 nan 0.000 0.499 87 I N 0.154 120.849 120.570 0.209 0.000 2.163 87 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 87 I C 2.408 178.581 176.117 0.093 0.000 1.085 87 I CA 1.790 63.167 61.300 0.129 0.000 1.347 87 I CB -0.473 37.503 38.000 -0.041 0.000 1.044 87 I HN 0.122 nan 8.210 nan 0.000 0.408 88 K N 1.263 121.680 120.400 0.029 0.000 2.113 88 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 88 K C 1.889 178.468 176.600 -0.035 0.000 1.047 88 K CA 1.729 58.012 56.287 -0.007 0.000 0.928 88 K CB -0.197 32.293 32.500 -0.018 0.000 0.716 88 K HN 0.410 nan 8.250 nan 0.000 0.446 89 Q N -1.267 118.476 119.800 -0.095 0.000 2.360 89 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 89 Q C -0.149 175.490 176.000 -0.601 0.000 0.915 89 Q CA 0.376 56.002 55.803 -0.296 0.000 0.943 89 Q CB 0.357 28.889 28.738 -0.344 0.000 1.064 89 Q HN 0.469 nan 8.270 nan 0.000 0.511 90 H N -0.747 118.213 119.070 -0.184 0.000 2.790 90 H HA 0.237 4.793 4.556 -0.000 0.000 0.232 90 H C -1.055 174.261 175.328 -0.019 0.000 1.313 90 H CA -0.256 55.699 56.048 -0.154 0.000 1.011 90 H CB 0.299 29.878 29.762 -0.305 0.000 2.105 90 H HN 0.066 nan 8.280 nan 0.000 0.580 91 H N 0.339 119.395 119.070 -0.023 0.000 2.690 91 H HA 0.197 4.753 4.556 -0.000 0.000 0.368 91 H C -1.903 173.383 175.328 -0.070 0.000 1.150 91 H CA -2.235 53.791 56.048 -0.038 0.000 1.174 91 H CB 2.562 32.308 29.762 -0.026 0.000 1.684 91 H HN 0.091 nan 8.280 nan 0.000 0.538 92 P HA -0.097 nan 4.420 nan 0.000 0.218 92 P C -0.316 177.079 177.300 0.159 0.000 1.149 92 P CA 1.171 64.224 63.100 -0.079 0.000 0.817 92 P CB 0.050 31.572 31.700 -0.296 0.000 0.785 93 Y N -0.524 120.014 120.300 0.396 0.000 2.307 93 Y HA 0.197 4.747 4.550 -0.000 0.000 0.324 93 Y C 2.059 177.981 175.900 0.035 0.000 1.238 93 Y CA -1.106 57.066 58.100 0.121 0.000 1.280 93 Y CB -0.046 38.396 38.460 -0.029 0.000 1.248 93 Y HN -0.072 nan 8.280 nan 0.000 0.508 94 Q N 0.443 120.344 119.800 0.168 0.000 2.172 94 Q HA -0.028 4.311 4.340 -0.000 0.000 0.200 94 Q C -0.361 175.671 176.000 0.054 0.000 0.964 94 Q CA 1.336 57.195 55.803 0.094 0.000 0.855 94 Q CB 0.252 29.049 28.738 0.099 0.000 0.918 94 Q HN 0.791 nan 8.270 nan 0.000 0.444 95 T N 3.701 118.274 114.554 0.031 0.000 3.401 95 T HA 0.348 4.698 4.350 -0.000 0.000 0.341 95 T C -2.629 172.018 174.700 -0.088 0.000 1.674 95 T CA -1.194 60.904 62.100 -0.004 0.000 1.600 95 T CB 1.320 70.235 68.868 0.078 0.000 0.974 95 T HN 0.263 nan 8.240 nan 0.000 0.672 96 P HA 0.185 nan 4.420 nan 0.000 0.274 96 P C -0.084 177.127 177.300 -0.148 0.000 1.231 96 P CA -0.424 62.511 63.100 -0.275 0.000 0.790 96 P CB 1.075 32.275 31.700 -0.833 0.000 0.951 97 E N 2.134 122.284 120.200 -0.084 0.000 2.366 97 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 97 E C -1.078 175.517 176.600 -0.010 0.000 1.015 97 E CA -0.065 56.318 56.400 -0.029 0.000 0.906 97 E CB -0.026 29.679 29.700 0.007 0.000 0.979 97 E HN 0.383 nan 8.360 nan 0.000 0.443 98 L N 6.437 127.658 121.223 -0.004 0.000 2.573 98 L HA 0.342 4.682 4.340 -0.000 0.000 0.260 98 L C -1.220 175.660 176.870 0.016 0.000 0.997 98 L CA -0.326 54.515 54.840 0.002 0.000 0.890 98 L CB 0.944 42.986 42.059 -0.027 0.000 1.179 98 L HN 0.541 nan 8.230 nan 0.000 0.439 99 L N 3.841 125.086 121.223 0.037 0.000 2.376 99 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 99 L C -0.468 176.432 176.870 0.050 0.000 0.987 99 L CA -0.857 54.007 54.840 0.041 0.000 0.828 99 L CB 2.483 44.569 42.059 0.045 0.000 1.249 99 L HN 0.136 nan 8.230 nan 0.000 0.409 100 V N 4.831 124.772 119.914 0.045 0.000 2.385 100 V HA 0.313 4.433 4.120 -0.000 0.000 0.269 100 V C 0.269 176.395 176.094 0.052 0.000 1.043 100 V CA -0.317 62.014 62.300 0.052 0.000 0.906 100 V CB 1.240 33.090 31.823 0.047 0.000 0.995 100 V HN 0.500 nan 8.190 nan 0.000 0.467 101 L N 8.328 129.582 121.223 0.052 0.000 2.275 101 L HA 0.467 4.806 4.340 -0.000 0.000 0.288 101 L C -2.015 174.870 176.870 0.026 0.000 1.046 101 L CA -1.705 53.155 54.840 0.034 0.000 0.805 101 L CB 1.702 43.776 42.059 0.025 0.000 1.193 101 L HN 0.418 nan 8.230 nan 0.000 0.426 102 P HA 0.132 nan 4.420 nan 0.000 0.274 102 P C -0.847 176.376 177.300 -0.129 0.000 1.231 102 P CA -0.294 62.804 63.100 -0.003 0.000 0.790 102 P CB 1.631 33.369 31.700 0.063 0.000 0.951 103 V N 4.360 124.223 119.914 -0.086 0.000 2.357 103 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 103 V C 2.024 178.035 176.094 -0.138 0.000 1.018 103 V CA -0.406 61.832 62.300 -0.103 0.000 0.841 103 V CB 1.051 32.881 31.823 0.012 0.000 0.991 103 V HN 0.630 nan 8.190 nan 0.000 0.437 104 R N 2.976 123.308 120.500 -0.279 0.000 2.075 104 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 104 R C 0.390 176.727 176.300 0.061 0.000 1.126 104 R CA 1.782 57.792 56.100 -0.150 0.000 0.963 104 R CB 0.300 30.490 30.300 -0.184 0.000 0.858 104 R HN 0.796 nan 8.270 nan 0.000 0.435 105 D N -2.742 117.676 120.400 0.029 0.000 2.738 105 D HA 0.491 5.130 4.640 -0.000 0.000 0.308 105 D C -1.515 174.818 176.300 0.056 0.000 1.311 105 D CA 0.300 54.335 54.000 0.058 0.000 0.799 105 D CB 1.564 42.397 40.800 0.054 0.000 1.332 105 D HN 0.258 nan 8.370 nan 0.000 0.441 106 G N -0.081 108.762 108.800 0.072 0.000 2.506 106 G HA2 0.417 4.377 3.960 -0.000 0.000 0.292 106 G HA3 0.417 4.377 3.960 -0.000 0.000 0.292 106 G C -1.630 173.328 174.900 0.097 0.000 1.425 106 G CA -0.651 44.503 45.100 0.089 0.000 0.788 106 G HN 0.504 nan 8.290 nan 0.000 0.490 107 D N -0.172 120.293 120.400 0.108 0.000 2.425 107 D HA 0.158 4.798 4.640 -0.000 0.000 0.247 107 D C 1.549 177.934 176.300 0.142 0.000 1.147 107 D CA -0.019 54.045 54.000 0.106 0.000 0.879 107 D CB 1.221 42.080 40.800 0.099 0.000 1.179 107 D HN 0.469 nan 8.370 nan 0.000 0.456 108 K N 2.798 123.258 120.400 0.100 0.000 2.032 108 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 108 K C 0.838 177.500 176.600 0.105 0.000 1.048 108 K CA 1.622 57.964 56.287 0.090 0.000 0.927 108 K CB 0.075 32.612 32.500 0.063 0.000 0.712 108 K HN 0.536 nan 8.250 nan 0.000 0.441 109 D N -0.419 120.046 120.400 0.109 0.000 2.144 109 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 109 D C 1.746 178.149 176.300 0.172 0.000 0.984 109 D CA 1.060 55.129 54.000 0.115 0.000 0.834 109 D CB -0.313 40.541 40.800 0.089 0.000 0.955 109 D HN 0.317 nan 8.370 nan 0.000 0.465 110 Y N 1.381 121.736 120.300 0.092 0.000 2.163 110 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 110 Y C 2.253 178.283 175.900 0.218 0.000 1.136 110 Y CA 1.103 59.292 58.100 0.150 0.000 1.147 110 Y CB -0.365 38.149 38.460 0.089 0.000 0.987 110 Y HN -0.120 nan 8.280 nan 0.000 0.509 111 L N -0.937 120.371 121.223 0.142 0.000 2.083 111 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 111 L C 2.787 179.646 176.870 -0.019 0.000 1.083 111 L CA 1.642 56.508 54.840 0.042 0.000 0.752 111 L CB -0.831 41.287 42.059 0.098 0.000 0.899 111 L HN 0.244 nan 8.230 nan 0.000 0.433 112 S N -0.601 115.117 115.700 0.031 0.000 2.368 112 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 112 S C 1.749 176.351 174.600 0.003 0.000 1.030 112 S CA 1.304 59.516 58.200 0.020 0.000 0.999 112 S CB -0.406 62.825 63.200 0.052 0.000 0.844 112 S HN 0.557 nan 8.310 nan 0.000 0.459 113 W N 2.009 123.216 121.300 -0.156 0.000 2.355 113 W HA -0.040 4.620 4.660 -0.000 0.000 0.309 113 W C 1.989 178.363 176.519 -0.241 0.000 1.206 113 W CA 1.460 58.696 57.345 -0.181 0.000 1.284 113 W CB -0.721 28.625 29.460 -0.190 0.000 1.145 113 W HN 0.367 nan 8.180 nan 0.000 0.502 114 L N 1.387 122.365 121.223 -0.407 0.000 1.989 114 L HA -0.308 4.032 4.340 -0.000 0.000 0.211 114 L C 2.208 178.790 176.870 -0.480 0.000 1.071 114 L CA 2.316 56.779 54.840 -0.630 0.000 0.749 114 L CB -0.914 40.897 42.059 -0.413 0.000 0.890 114 L HN -0.013 nan 8.230 nan 0.000 0.431 115 N N 0.465 118.999 118.700 -0.277 0.000 2.120 115 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 115 N C 1.788 177.164 175.510 -0.225 0.000 1.024 115 N CA 1.587 54.521 53.050 -0.193 0.000 0.852 115 N CB -0.466 37.968 38.487 -0.089 0.000 1.003 115 N HN 0.529 nan 8.380 nan 0.000 0.424 116 A N 0.657 123.332 122.820 -0.243 0.000 2.067 116 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 116 A C 2.283 179.687 177.584 -0.300 0.000 1.158 116 A CA 1.666 53.574 52.037 -0.215 0.000 0.661 116 A CB -0.497 18.412 19.000 -0.151 0.000 0.801 116 A HN 0.450 nan 8.150 nan 0.000 0.452 117 S N -0.731 114.673 115.700 -0.494 0.000 2.496 117 S HA 0.219 4.689 4.470 -0.000 0.000 0.224 117 S C 0.660 175.025 174.600 -0.391 0.000 0.996 117 S CA -0.181 57.715 58.200 -0.508 0.000 0.927 117 S CB -0.548 62.153 63.200 -0.832 0.000 0.774 117 S HN 0.381 nan 8.310 nan 0.000 0.524 118 L N 1.688 122.666 121.223 -0.409 0.000 2.418 118 L HA 0.384 4.724 4.340 -0.000 0.000 0.265 118 L C 0.715 177.422 176.870 -0.273 0.000 1.143 118 L CA -0.992 53.547 54.840 -0.502 0.000 0.809 118 L CB 0.324 41.840 42.059 -0.904 0.000 1.124 118 L HN 0.191 nan 8.230 nan 0.000 0.456 119 L N 0.000 121.115 121.223 -0.181 0.000 2.949 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 119 L CA 0.000 54.883 54.840 0.072 0.000 0.813 119 L CB 0.000 42.136 42.059 0.129 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502