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 3kd0_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKQIESKTAF QEALDAAGDK LVVVDFSATW CGPSKMIKPF FHSLSEKYSN DATA SEQUENCE VIFLEVDVDD SQDVASESEV KSMPTFQFFK KGQKVGEFSG ANKEKLEATI DATA SEQUENCE NELV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.075 176.094 -0.031 0.000 1.182 2 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 2 V CB 0.000 31.672 31.823 -0.252 0.000 1.184 3 K N 3.206 123.613 120.400 0.011 0.000 2.312 3 K HA 0.452 4.784 4.320 0.021 0.000 0.287 3 K C -0.042 176.550 176.600 -0.013 0.000 1.062 3 K CA -0.230 56.060 56.287 0.006 0.000 0.934 3 K CB 1.059 33.568 32.500 0.014 0.000 1.027 3 K HN 0.716 nan 8.250 nan 0.000 0.478 4 Q N 4.585 124.371 119.800 -0.022 0.000 2.296 4 Q HA 0.183 4.535 4.340 0.021 0.000 0.262 4 Q C -0.815 175.142 176.000 -0.071 0.000 0.981 4 Q CA -0.208 55.564 55.803 -0.051 0.000 0.905 4 Q CB 0.592 29.312 28.738 -0.031 0.000 1.186 4 Q HN 0.526 nan 8.270 nan 0.000 0.399 5 I N 4.441 124.933 120.570 -0.131 0.000 2.354 5 I HA 0.172 4.355 4.170 0.021 0.000 0.292 5 I C 0.372 176.404 176.117 -0.142 0.000 0.989 5 I CA -0.090 61.127 61.300 -0.139 0.000 1.188 5 I CB 1.550 39.409 38.000 -0.235 0.000 1.342 5 I HN 0.837 nan 8.210 nan 0.000 0.457 6 E N 3.394 123.546 120.200 -0.080 0.000 2.572 6 E HA 0.136 4.499 4.350 0.021 0.000 0.220 6 E C -0.013 176.564 176.600 -0.037 0.000 0.945 6 E CA 0.135 56.499 56.400 -0.060 0.000 1.070 6 E CB 0.944 30.623 29.700 -0.036 0.000 1.090 6 E HN 0.629 nan 8.360 nan 0.000 0.506 7 S N -0.421 115.267 115.700 -0.021 0.000 2.638 7 S HA 0.438 4.920 4.470 0.021 0.000 0.274 7 S C 0.422 175.047 174.600 0.042 0.000 1.157 7 S CA -0.866 57.338 58.200 0.007 0.000 0.826 7 S CB 2.393 65.601 63.200 0.013 0.000 1.139 7 S HN -0.177 nan 8.310 nan 0.000 0.474 8 K N 0.523 120.958 120.400 0.059 0.000 2.147 8 K HA -0.085 4.248 4.320 0.021 0.000 0.205 8 K C 2.292 178.947 176.600 0.093 0.000 1.049 8 K CA 1.955 58.303 56.287 0.100 0.000 0.936 8 K CB -0.496 32.046 32.500 0.071 0.000 0.722 8 K HN 0.845 nan 8.250 nan 0.000 0.446 9 T N -1.640 112.946 114.554 0.054 0.000 2.851 9 T HA 0.036 4.398 4.350 0.021 0.000 0.262 9 T C 2.080 176.801 174.700 0.036 0.000 1.043 9 T CA 0.813 62.932 62.100 0.032 0.000 1.140 9 T CB -0.139 68.739 68.868 0.016 0.000 0.872 9 T HN 0.109 nan 8.240 nan 0.000 0.446 10 A N 0.377 123.226 122.820 0.048 0.000 2.015 10 A HA 0.169 4.501 4.320 0.021 0.000 0.219 10 A C 1.973 179.621 177.584 0.108 0.000 1.163 10 A CA 0.873 52.939 52.037 0.048 0.000 0.646 10 A CB -1.007 18.010 19.000 0.029 0.000 0.806 10 A HN 0.471 nan 8.150 nan 0.000 0.448 11 F N 0.444 120.343 119.950 -0.085 0.000 2.039 11 F HA -0.102 4.438 4.527 0.021 0.000 0.294 11 F C 2.339 178.057 175.800 -0.136 0.000 1.130 11 F CA 1.967 59.891 58.000 -0.126 0.000 1.189 11 F CB -0.910 38.018 39.000 -0.120 0.000 0.983 11 F HN 0.248 nan 8.300 nan 0.000 0.471 12 Q N 0.912 120.646 119.800 -0.109 0.000 2.308 12 Q HA -0.203 4.150 4.340 0.021 0.000 0.209 12 Q C 2.037 177.940 176.000 -0.163 0.000 0.985 12 Q CA 1.668 57.347 55.803 -0.207 0.000 0.881 12 Q CB -0.391 28.285 28.738 -0.103 0.000 0.917 12 Q HN 0.580 nan 8.270 nan 0.000 0.443 13 E N -1.333 118.814 120.200 -0.089 0.000 2.008 13 E HA -0.075 4.287 4.350 0.021 0.000 0.191 13 E C 1.751 178.308 176.600 -0.072 0.000 0.986 13 E CA 0.787 57.151 56.400 -0.060 0.000 0.807 13 E CB -0.187 29.501 29.700 -0.021 0.000 0.766 13 E HN 0.396 nan 8.360 nan 0.000 0.450 14 A N 1.153 123.940 122.820 -0.055 0.000 2.024 14 A HA -0.154 4.179 4.320 0.021 0.000 0.220 14 A C 2.136 179.665 177.584 -0.092 0.000 1.164 14 A CA 0.986 52.997 52.037 -0.043 0.000 0.643 14 A CB -0.570 18.436 19.000 0.010 0.000 0.806 14 A HN 0.133 nan 8.150 nan 0.000 0.451 15 L N -0.953 120.151 121.223 -0.198 0.000 1.988 15 L HA -0.167 4.186 4.340 0.021 0.000 0.207 15 L C 2.297 179.088 176.870 -0.131 0.000 1.071 15 L CA 1.523 56.220 54.840 -0.238 0.000 0.744 15 L CB -0.814 40.975 42.059 -0.451 0.000 0.893 15 L HN 0.310 nan 8.230 nan 0.000 0.433 16 D N 0.458 120.783 120.400 -0.124 0.000 2.133 16 D HA -0.235 4.417 4.640 0.021 0.000 0.192 16 D C 2.029 178.301 176.300 -0.047 0.000 1.001 16 D CA 1.908 55.864 54.000 -0.073 0.000 0.844 16 D CB 0.108 40.869 40.800 -0.065 0.000 0.944 16 D HN 0.347 nan 8.370 nan 0.000 0.447 17 A N 0.407 123.201 122.820 -0.043 0.000 2.168 17 A HA 0.121 4.453 4.320 0.021 0.000 0.215 17 A C 2.115 179.692 177.584 -0.013 0.000 1.152 17 A CA 1.340 53.363 52.037 -0.024 0.000 0.716 17 A CB -0.199 18.790 19.000 -0.019 0.000 0.794 17 A HN 0.231 nan 8.150 nan 0.000 0.465 18 A N -1.290 121.521 122.820 -0.015 0.000 2.167 18 A HA 0.401 4.733 4.320 0.021 0.000 0.214 18 A C 1.919 179.509 177.584 0.011 0.000 1.151 18 A CA 1.429 53.468 52.037 0.003 0.000 0.735 18 A CB -0.976 18.028 19.000 0.006 0.000 0.802 18 A HN 1.851 nan 8.150 nan 0.000 0.467 19 G N -0.255 108.548 108.800 0.005 0.000 2.565 19 G HA2 -0.377 3.596 3.960 0.021 0.000 0.295 19 G HA3 -0.377 3.596 3.960 0.021 0.000 0.295 19 G C 0.537 175.447 174.900 0.016 0.000 1.165 19 G CA 0.605 45.711 45.100 0.009 0.000 0.977 19 G HN 0.306 nan 8.290 nan 0.000 0.546 20 D N 1.643 122.056 120.400 0.022 0.000 2.346 20 D HA 0.169 4.821 4.640 0.021 0.000 0.206 20 D C 1.258 177.581 176.300 0.038 0.000 1.001 20 D CA 0.424 54.441 54.000 0.028 0.000 0.871 20 D CB 0.057 40.873 40.800 0.026 0.000 0.943 20 D HN 0.514 nan 8.370 nan 0.000 0.518 21 K N 0.707 121.131 120.400 0.039 0.000 2.518 21 K HA 0.007 4.339 4.320 0.021 0.000 0.276 21 K C 0.235 176.868 176.600 0.055 0.000 0.974 21 K CA -0.416 55.900 56.287 0.050 0.000 0.986 21 K CB 0.736 33.267 32.500 0.052 0.000 0.901 21 K HN -0.014 nan 8.250 nan 0.000 0.497 22 L N 2.823 124.083 121.223 0.062 0.000 2.461 22 L HA 0.060 4.412 4.340 0.021 0.000 0.272 22 L C -0.840 176.053 176.870 0.038 0.000 1.197 22 L CA 0.236 55.118 54.840 0.071 0.000 0.836 22 L CB 0.859 42.963 42.059 0.075 0.000 1.105 22 L HN 0.289 nan 8.230 nan 0.000 0.477 23 V N 5.494 125.450 119.914 0.070 0.000 2.487 23 V HA 0.476 4.608 4.120 0.021 0.000 0.298 23 V C -0.445 175.643 176.094 -0.011 0.000 1.028 23 V CA -0.722 61.591 62.300 0.020 0.000 0.860 23 V CB 1.781 33.658 31.823 0.089 0.000 0.991 23 V HN 0.573 nan 8.190 nan 0.000 0.427 24 V N 5.125 124.897 119.914 -0.238 0.000 2.483 24 V HA 0.548 4.680 4.120 0.021 0.000 0.295 24 V C -0.247 175.819 176.094 -0.047 0.000 1.035 24 V CA -0.661 61.446 62.300 -0.321 0.000 0.896 24 V CB 1.903 33.407 31.823 -0.532 0.000 0.986 24 V HN 0.587 nan 8.190 nan 0.000 0.447 25 V N 3.130 123.008 119.914 -0.061 0.000 2.350 25 V HA 0.340 4.472 4.120 0.021 0.000 0.285 25 V C -0.422 175.489 176.094 -0.306 0.000 1.014 25 V CA -0.506 61.736 62.300 -0.096 0.000 0.831 25 V CB 1.655 33.467 31.823 -0.018 0.000 1.000 25 V HN 0.920 nan 8.190 nan 0.000 0.433 26 D N 4.519 124.575 120.400 -0.574 0.000 2.339 26 D HA 0.257 4.909 4.640 0.021 0.000 0.241 26 D C -0.630 175.209 176.300 -0.768 0.000 1.183 26 D CA -0.139 53.295 54.000 -0.943 0.000 0.859 26 D CB 0.454 40.352 40.800 -1.503 0.000 1.067 26 D HN 0.300 nan 8.370 nan 0.000 0.484 27 F N 2.703 122.271 119.950 -0.636 0.000 2.390 27 F HA 0.238 4.775 4.527 0.016 0.000 0.361 27 F C 1.146 176.657 175.800 -0.481 0.000 1.124 27 F CA -0.381 57.342 58.000 -0.460 0.000 1.149 27 F CB 0.867 39.649 39.000 -0.363 0.000 1.160 27 F HN 0.184 nan 8.300 nan 0.000 0.501 28 S N 2.293 117.826 115.700 -0.279 0.000 2.704 28 S HA 0.977 5.460 4.470 0.021 0.000 0.296 28 S C -0.875 173.526 174.600 -0.331 0.000 1.138 28 S CA -0.914 57.096 58.200 -0.317 0.000 0.875 28 S CB 2.077 65.100 63.200 -0.295 0.000 1.151 28 S HN 0.771 nan 8.310 nan 0.000 0.500 29 A N 0.326 122.856 122.820 -0.483 0.000 2.498 29 A HA 0.715 5.048 4.320 0.021 0.000 0.298 29 A C 0.705 177.912 177.584 -0.629 0.000 1.075 29 A CA -0.231 51.384 52.037 -0.703 0.000 0.714 29 A CB 1.030 19.133 19.000 -1.496 0.000 1.299 29 A HN 1.302 nan 8.150 nan 0.000 0.407 30 T N -1.889 112.398 114.554 -0.445 0.000 3.023 30 T HA -0.062 4.300 4.350 0.021 0.000 0.266 30 T C 1.102 175.737 174.700 -0.108 0.000 1.093 30 T CA 1.398 63.387 62.100 -0.186 0.000 1.129 30 T CB -0.303 68.546 68.868 -0.032 0.000 0.899 30 T HN 0.920 nan 8.240 nan 0.000 0.491 31 W N 0.437 121.734 121.300 -0.005 0.000 3.290 31 W HA 0.474 5.146 4.660 0.021 0.000 0.287 31 W C 0.239 176.757 176.519 -0.001 0.000 1.288 31 W CA -1.338 56.005 57.345 -0.003 0.000 1.725 31 W CB -1.010 28.447 29.460 -0.005 0.000 1.103 31 W HN 0.203 nan 8.180 nan 0.000 0.670 32 C N 3.734 122.839 119.300 -0.324 0.000 2.281 32 C HA 0.564 5.036 4.460 0.021 0.000 0.336 32 C C 2.168 177.104 174.990 -0.090 0.000 1.217 32 C CA 0.563 59.437 59.018 -0.239 0.000 1.730 32 C CB -0.017 27.371 27.740 -0.588 0.000 2.338 32 C HN 0.505 nan 8.230 nan 0.000 0.521 33 G N 6.732 115.541 108.800 0.016 0.000 2.459 33 G HA2 -0.129 3.843 3.960 0.021 0.000 0.217 33 G HA3 -0.129 3.843 3.960 0.021 0.000 0.217 33 G C -0.680 174.224 174.900 0.008 0.000 1.183 33 G CA 1.167 46.281 45.100 0.022 0.000 0.776 33 G HN 0.646 nan 8.290 nan 0.000 0.552 34 P HA -0.006 nan 4.420 nan 0.000 0.217 34 P C 2.231 179.541 177.300 0.016 0.000 1.150 34 P CA 1.446 64.562 63.100 0.026 0.000 0.832 34 P CB -0.036 31.687 31.700 0.038 0.000 0.787 35 S N -0.394 115.272 115.700 -0.057 0.000 2.356 35 S HA -0.137 4.345 4.470 0.021 0.000 0.223 35 S C 1.745 176.326 174.600 -0.033 0.000 1.032 35 S CA 1.272 59.418 58.200 -0.090 0.000 1.005 35 S CB -0.577 62.489 63.200 -0.224 0.000 0.867 35 S HN 0.266 nan 8.310 nan 0.000 0.449 36 K N 0.770 121.146 120.400 -0.040 0.000 2.097 36 K HA -0.023 4.309 4.320 0.021 0.000 0.206 36 K C 2.279 178.901 176.600 0.037 0.000 1.049 36 K CA 0.993 57.277 56.287 -0.006 0.000 0.933 36 K CB -0.241 32.253 32.500 -0.010 0.000 0.717 36 K HN 0.285 nan 8.250 nan 0.000 0.442 37 M N 1.131 120.757 119.600 0.044 0.000 2.117 37 M HA -0.126 4.366 4.480 0.021 0.000 0.262 37 M C 1.864 178.232 176.300 0.114 0.000 1.065 37 M CA 1.648 56.985 55.300 0.063 0.000 1.114 37 M CB -0.203 32.426 32.600 0.049 0.000 1.361 37 M HN 0.164 nan 8.290 nan 0.000 0.408 38 I N -0.177 120.488 120.570 0.158 0.000 3.578 38 I HA -0.167 4.016 4.170 0.021 0.000 0.295 38 I C 2.090 178.429 176.117 0.370 0.000 1.280 38 I CA 0.232 61.702 61.300 0.284 0.000 1.347 38 I CB -0.209 37.993 38.000 0.338 0.000 1.051 38 I HN 0.341 nan 8.210 nan 0.000 0.460 39 K N 1.958 122.509 120.400 0.252 0.000 2.020 39 K HA -0.159 4.174 4.320 0.021 0.000 0.212 39 K C -0.754 176.073 176.600 0.379 0.000 1.050 39 K CA 1.954 58.414 56.287 0.289 0.000 0.929 39 K CB -0.815 31.771 32.500 0.143 0.000 0.714 39 K HN 0.250 nan 8.250 nan 0.000 0.443 40 P HA -0.124 nan 4.420 nan 0.000 0.229 40 P C 1.188 178.660 177.300 0.286 0.000 1.160 40 P CA 0.865 64.064 63.100 0.165 0.000 0.777 40 P CB -0.075 31.668 31.700 0.072 0.000 0.814 41 F N 0.268 120.332 119.950 0.190 0.000 2.146 41 F HA -0.109 4.448 4.527 0.050 0.000 0.298 41 F C 2.135 178.071 175.800 0.227 0.000 1.096 41 F CA 1.017 59.123 58.000 0.177 0.000 1.275 41 F CB -0.956 38.141 39.000 0.162 0.000 1.008 41 F HN -0.261 nan 8.300 nan 0.000 0.480 42 F N 0.670 120.723 119.950 0.172 0.000 2.126 42 F HA -0.210 4.328 4.527 0.019 0.000 0.299 42 F C 2.433 178.186 175.800 -0.080 0.000 1.096 42 F CA 2.218 60.270 58.000 0.086 0.000 1.255 42 F CB -0.878 38.285 39.000 0.272 0.000 0.997 42 F HN 0.038 nan 8.300 nan 0.000 0.479 43 H N -1.358 117.715 119.070 0.004 0.000 2.293 43 H HA -0.140 4.426 4.556 0.018 0.000 0.300 43 H C 2.719 177.870 175.328 -0.294 0.000 1.082 43 H CA 2.041 58.006 56.048 -0.138 0.000 1.308 43 H CB -0.855 28.901 29.762 -0.011 0.000 1.375 43 H HN 0.216 nan 8.280 nan 0.000 0.495 44 S N -0.262 115.385 115.700 -0.089 0.000 2.374 44 S HA -0.146 4.336 4.470 0.021 0.000 0.227 44 S C 2.157 176.559 174.600 -0.330 0.000 1.037 44 S CA 1.201 59.302 58.200 -0.165 0.000 1.024 44 S CB -0.425 62.724 63.200 -0.085 0.000 0.861 44 S HN 0.293 nan 8.310 nan 0.000 0.456 45 L N 1.459 122.363 121.223 -0.531 0.000 2.079 45 L HA -0.109 4.244 4.340 0.021 0.000 0.210 45 L C 2.750 179.111 176.870 -0.849 0.000 1.081 45 L CA 1.556 56.073 54.840 -0.539 0.000 0.752 45 L CB -0.683 41.045 42.059 -0.550 0.000 0.896 45 L HN 0.498 nan 8.230 nan 0.000 0.433 46 S N -1.225 113.699 115.700 -1.293 0.000 2.453 46 S HA -0.106 4.376 4.470 0.021 0.000 0.231 46 S C 1.700 175.933 174.600 -0.610 0.000 1.005 46 S CA 0.493 57.769 58.200 -1.541 0.000 0.949 46 S CB -0.170 62.241 63.200 -1.316 0.000 0.774 46 S HN 0.348 nan 8.310 nan 0.000 0.510 47 E N 1.834 121.799 120.200 -0.391 0.000 2.268 47 E HA 0.017 4.379 4.350 0.021 0.000 0.195 47 E C 1.734 178.228 176.600 -0.176 0.000 0.995 47 E CA 0.929 57.201 56.400 -0.214 0.000 0.836 47 E CB -0.135 29.480 29.700 -0.141 0.000 0.763 47 E HN 0.696 nan 8.360 nan 0.000 0.491 48 K N -0.596 119.694 120.400 -0.183 0.000 2.141 48 K HA 0.047 4.380 4.320 0.021 0.000 0.202 48 K C 0.612 177.075 176.600 -0.228 0.000 1.045 48 K CA 0.362 56.538 56.287 -0.184 0.000 0.971 48 K CB 0.110 32.523 32.500 -0.145 0.000 0.795 48 K HN 0.058 nan 8.250 nan 0.000 0.459 49 Y N 1.930 122.162 120.300 -0.114 0.000 2.903 49 Y HA 0.027 4.590 4.550 0.022 0.000 0.387 49 Y C 1.318 177.253 175.900 0.059 0.000 1.189 49 Y CA -0.613 57.509 58.100 0.036 0.000 1.856 49 Y CB -0.062 38.514 38.460 0.193 0.000 1.917 49 Y HN 0.124 nan 8.280 nan 0.000 0.448 50 S N -1.235 114.491 115.700 0.042 0.000 2.488 50 S HA -0.235 4.248 4.470 0.021 0.000 0.246 50 S C 1.457 176.100 174.600 0.072 0.000 0.992 50 S CA 1.538 59.753 58.200 0.025 0.000 0.963 50 S CB -0.137 63.046 63.200 -0.028 0.000 0.754 50 S HN 0.534 nan 8.310 nan 0.000 0.519 51 N N 0.353 119.118 118.700 0.108 0.000 2.270 51 N HA 0.251 5.004 4.740 0.021 0.000 0.198 51 N C -0.886 174.716 175.510 0.152 0.000 1.117 51 N CA -0.005 53.110 53.050 0.109 0.000 0.845 51 N CB 0.610 39.147 38.487 0.083 0.000 0.980 51 N HN 0.282 nan 8.380 nan 0.000 0.486 52 V N 1.632 121.692 119.914 0.244 0.000 2.555 52 V HA 0.398 4.531 4.120 0.021 0.000 0.302 52 V C -0.206 176.041 176.094 0.255 0.000 1.038 52 V CA -0.982 61.448 62.300 0.217 0.000 0.887 52 V CB 2.150 34.118 31.823 0.242 0.000 0.991 52 V HN -0.038 nan 8.190 nan 0.000 0.434 53 I N 4.454 125.072 120.570 0.080 0.000 2.337 53 I HA 0.363 4.546 4.170 0.021 0.000 0.291 53 I C -0.393 175.708 176.117 -0.028 0.000 1.046 53 I CA 0.024 61.383 61.300 0.100 0.000 1.324 53 I CB 0.142 38.171 38.000 0.047 0.000 1.409 53 I HN 0.424 nan 8.210 nan 0.000 0.494 54 F N 6.872 126.776 119.950 -0.076 0.000 2.411 54 F HA 0.530 5.066 4.527 0.016 0.000 0.352 54 F C 0.212 176.019 175.800 0.011 0.000 1.123 54 F CA -0.588 57.344 58.000 -0.113 0.000 1.044 54 F CB 1.306 40.019 39.000 -0.478 0.000 1.135 54 F HN 0.175 nan 8.300 nan 0.000 0.461 55 L N 2.657 124.023 121.223 0.239 0.000 2.319 55 L HA 0.616 4.969 4.340 0.021 0.000 0.267 55 L C -0.602 176.310 176.870 0.070 0.000 1.011 55 L CA -0.867 54.037 54.840 0.107 0.000 0.818 55 L CB 2.354 44.423 42.059 0.017 0.000 1.316 55 L HN 0.544 nan 8.230 nan 0.000 0.432 56 E N 0.937 121.083 120.200 -0.091 0.000 2.272 56 E HA 0.547 4.909 4.350 0.021 0.000 0.269 56 E C -1.931 174.436 176.600 -0.388 0.000 0.877 56 E CA -0.621 55.621 56.400 -0.264 0.000 0.755 56 E CB 2.833 32.449 29.700 -0.139 0.000 1.192 56 E HN 0.314 nan 8.360 nan 0.000 0.422 57 V N 4.205 123.762 119.914 -0.595 0.000 2.378 57 V HA 0.164 4.296 4.120 0.021 0.000 0.288 57 V C -0.276 175.612 176.094 -0.343 0.000 1.016 57 V CA -0.841 61.127 62.300 -0.554 0.000 0.840 57 V CB 1.485 32.762 31.823 -0.910 0.000 0.994 57 V HN 0.657 nan 8.190 nan 0.000 0.431 58 D N 3.959 124.231 120.400 -0.214 0.000 2.316 58 D HA 0.107 4.760 4.640 0.021 0.000 0.245 58 D C 1.128 177.378 176.300 -0.083 0.000 1.171 58 D CA -0.234 53.680 54.000 -0.144 0.000 0.856 58 D CB 2.195 42.933 40.800 -0.103 0.000 1.090 58 D HN 0.440 nan 8.370 nan 0.000 0.476 59 V N 1.602 121.485 119.914 -0.052 0.000 2.970 59 V HA -0.091 4.041 4.120 0.021 0.000 0.260 59 V C 1.213 177.343 176.094 0.059 0.000 1.100 59 V CA 1.126 63.440 62.300 0.024 0.000 1.122 59 V CB -0.122 31.729 31.823 0.046 0.000 0.721 59 V HN 0.397 nan 8.190 nan 0.000 0.483 60 D N 0.663 121.105 120.400 0.070 0.000 2.149 60 D HA -0.098 4.554 4.640 0.021 0.000 0.206 60 D C 1.794 178.122 176.300 0.047 0.000 0.967 60 D CA 1.539 55.598 54.000 0.099 0.000 0.848 60 D CB -0.158 40.738 40.800 0.160 0.000 0.998 60 D HN 0.423 nan 8.370 nan 0.000 0.474 61 D N 0.620 121.032 120.400 0.019 0.000 2.149 61 D HA -0.068 4.584 4.640 0.021 0.000 0.198 61 D C 0.493 176.788 176.300 -0.008 0.000 0.990 61 D CA 1.023 55.023 54.000 -0.001 0.000 0.839 61 D CB 0.019 40.806 40.800 -0.023 0.000 0.948 61 D HN 0.009 nan 8.370 nan 0.000 0.460 62 S N -0.056 115.634 115.700 -0.016 0.000 2.526 62 S HA 0.096 4.578 4.470 0.021 0.000 0.220 62 S C 0.826 175.428 174.600 0.003 0.000 1.159 62 S CA -0.529 57.658 58.200 -0.022 0.000 1.196 62 S CB 1.415 64.573 63.200 -0.070 0.000 1.225 62 S HN -0.043 nan 8.310 nan 0.000 0.432 63 Q N 3.208 123.021 119.800 0.021 0.000 2.181 63 Q HA -0.186 4.166 4.340 0.021 0.000 0.205 63 Q C 1.546 177.566 176.000 0.033 0.000 0.980 63 Q CA 2.371 58.196 55.803 0.035 0.000 0.862 63 Q CB -0.155 28.606 28.738 0.039 0.000 0.905 63 Q HN 0.652 nan 8.270 nan 0.000 0.429 64 D N -1.357 119.059 120.400 0.027 0.000 2.224 64 D HA -0.107 4.546 4.640 0.021 0.000 0.205 64 D C 1.669 177.999 176.300 0.050 0.000 0.965 64 D CA 1.036 55.056 54.000 0.033 0.000 0.852 64 D CB -0.519 40.299 40.800 0.029 0.000 0.947 64 D HN 0.249 nan 8.370 nan 0.000 0.494 65 V N 1.457 121.398 119.914 0.046 0.000 2.307 65 V HA -0.161 3.971 4.120 0.021 0.000 0.245 65 V C 2.907 179.082 176.094 0.135 0.000 1.045 65 V CA 1.781 64.123 62.300 0.070 0.000 1.024 65 V CB -1.012 30.788 31.823 -0.040 0.000 0.651 65 V HN 0.372 nan 8.190 nan 0.000 0.449 66 A N -0.599 122.296 122.820 0.126 0.000 1.902 66 A HA -0.245 4.088 4.320 0.021 0.000 0.217 66 A C 2.561 180.138 177.584 -0.012 0.000 1.181 66 A CA 2.288 54.381 52.037 0.093 0.000 0.623 66 A CB -0.799 18.253 19.000 0.087 0.000 0.818 66 A HN 0.470 nan 8.150 nan 0.000 0.443 67 S N -0.829 114.882 115.700 0.018 0.000 2.356 67 S HA -0.216 4.267 4.470 0.021 0.000 0.223 67 S C 2.003 176.612 174.600 0.016 0.000 1.032 67 S CA 1.692 59.897 58.200 0.007 0.000 1.005 67 S CB -0.349 62.862 63.200 0.019 0.000 0.867 67 S HN 0.660 nan 8.310 nan 0.000 0.449 68 E N 0.019 120.249 120.200 0.051 0.000 2.160 68 E HA -0.088 4.274 4.350 0.021 0.000 0.195 68 E C 1.595 178.241 176.600 0.076 0.000 0.991 68 E CA 1.300 57.745 56.400 0.074 0.000 0.810 68 E CB -0.065 29.706 29.700 0.118 0.000 0.742 68 E HN 0.495 nan 8.360 nan 0.000 0.466 69 S N -0.052 115.680 115.700 0.054 0.000 2.558 69 S HA 0.003 4.485 4.470 0.021 0.000 0.217 69 S C -0.090 174.424 174.600 -0.143 0.000 0.975 69 S CA 0.201 58.396 58.200 -0.007 0.000 0.912 69 S CB 0.122 63.262 63.200 -0.100 0.000 0.776 69 S HN 0.300 nan 8.310 nan 0.000 0.526 70 E N 0.319 120.455 120.200 -0.107 0.000 2.389 70 E HA -0.144 4.218 4.350 0.021 0.000 0.243 70 E C -1.087 175.406 176.600 -0.178 0.000 1.154 70 E CA 0.016 56.354 56.400 -0.104 0.000 0.723 70 E CB -1.583 28.079 29.700 -0.063 0.000 1.261 70 E HN 0.211 nan 8.360 nan 0.000 0.390 71 V N 0.847 120.602 119.914 -0.266 0.000 2.333 71 V HA 0.165 4.297 4.120 0.021 0.000 0.274 71 V C 1.000 177.002 176.094 -0.153 0.000 1.028 71 V CA 0.105 62.212 62.300 -0.322 0.000 0.851 71 V CB 1.514 32.946 31.823 -0.653 0.000 1.000 71 V HN 0.220 nan 8.190 nan 0.000 0.456 72 K N 1.907 122.251 120.400 -0.094 0.000 2.481 72 K HA 0.290 4.622 4.320 0.021 0.000 0.210 72 K C 0.233 176.839 176.600 0.010 0.000 1.161 72 K CA -0.014 56.261 56.287 -0.020 0.000 1.023 72 K CB 1.173 33.666 32.500 -0.010 0.000 0.971 72 K HN 0.568 nan 8.250 nan 0.000 0.577 73 S N 0.971 116.654 115.700 -0.029 0.000 2.500 73 S HA 0.570 5.052 4.470 0.021 0.000 0.301 73 S C -0.918 173.644 174.600 -0.063 0.000 1.092 73 S CA -0.669 57.527 58.200 -0.006 0.000 1.030 73 S CB 1.550 64.751 63.200 0.002 0.000 1.031 73 S HN -0.024 nan 8.310 nan 0.000 0.483 74 M N 3.730 123.286 119.600 -0.072 0.000 2.591 74 M HA 0.533 5.026 4.480 0.021 0.000 0.306 74 M C -2.590 173.627 176.300 -0.138 0.000 1.190 74 M CA -2.123 53.075 55.300 -0.169 0.000 0.889 74 M CB 1.573 34.009 32.600 -0.273 0.000 1.728 74 M HN 0.297 nan 8.290 nan 0.000 0.458 75 P HA 0.273 nan 4.420 nan 0.000 0.278 75 P C -1.070 175.977 177.300 -0.422 0.000 1.238 75 P CA -0.257 62.625 63.100 -0.363 0.000 0.794 75 P CB 0.621 32.068 31.700 -0.422 0.000 0.955 76 T N 2.852 117.095 114.554 -0.519 0.000 2.829 76 T HA 0.531 4.893 4.350 0.021 0.000 0.280 76 T C -0.628 173.647 174.700 -0.708 0.000 0.999 76 T CA -0.060 61.759 62.100 -0.468 0.000 0.983 76 T CB 0.263 68.943 68.868 -0.313 0.000 0.968 76 T HN 0.105 nan 8.240 nan 0.000 0.446 77 F N 2.414 122.103 119.950 -0.435 0.000 2.427 77 F HA 0.482 5.010 4.527 0.003 0.000 0.346 77 F C 0.783 176.331 175.800 -0.419 0.000 1.120 77 F CA -0.825 56.859 58.000 -0.527 0.000 1.033 77 F CB 1.391 39.907 39.000 -0.806 0.000 1.126 77 F HN 0.292 nan 8.300 nan 0.000 0.462 78 Q N 2.930 122.627 119.800 -0.171 0.000 2.377 78 Q HA 0.606 4.958 4.340 0.021 0.000 0.271 78 Q C -1.607 174.165 176.000 -0.381 0.000 1.077 78 Q CA -0.914 54.830 55.803 -0.099 0.000 0.820 78 Q CB 2.840 31.698 28.738 0.200 0.000 1.347 78 Q HN 0.481 nan 8.270 nan 0.000 0.444 79 F N 1.354 121.212 119.950 -0.153 0.000 2.507 79 F HA 0.569 5.105 4.527 0.014 0.000 0.325 79 F C -0.698 174.913 175.800 -0.315 0.000 1.116 79 F CA -0.603 57.345 58.000 -0.086 0.000 0.930 79 F CB 1.129 40.102 39.000 -0.044 0.000 1.146 79 F HN 0.379 nan 8.300 nan 0.000 0.447 80 F N 2.170 122.219 119.950 0.165 0.000 2.576 80 F HA 0.620 5.159 4.527 0.020 0.000 0.313 80 F C -0.315 175.523 175.800 0.065 0.000 1.078 80 F CA -0.992 57.060 58.000 0.086 0.000 0.921 80 F CB 2.130 41.141 39.000 0.018 0.000 1.232 80 F HN 0.116 nan 8.300 nan 0.000 0.459 81 K N 1.973 122.500 120.400 0.212 0.000 2.507 81 K HA 0.288 4.621 4.320 0.021 0.000 0.251 81 K C -0.898 175.763 176.600 0.101 0.000 0.943 81 K CA -0.944 55.419 56.287 0.127 0.000 0.794 81 K CB 1.958 34.510 32.500 0.086 0.000 1.188 81 K HN 0.542 nan 8.250 nan 0.000 0.428 82 K N 1.019 121.461 120.400 0.070 0.000 3.490 82 K HA -0.282 4.051 4.320 0.021 0.000 0.273 82 K C 0.727 177.353 176.600 0.044 0.000 0.916 82 K CA 1.025 57.337 56.287 0.042 0.000 0.718 82 K CB -1.525 30.995 32.500 0.034 0.000 1.477 82 K HN 1.159 nan 8.250 nan 0.000 0.452 83 G N -0.812 108.011 108.800 0.037 0.000 2.212 83 G HA2 -0.391 3.581 3.960 0.021 0.000 0.266 83 G HA3 -0.391 3.581 3.960 0.021 0.000 0.266 83 G C -0.011 174.950 174.900 0.103 0.000 0.978 83 G CA 0.677 45.779 45.100 0.004 0.000 0.632 83 G HN 0.468 nan 8.290 nan 0.000 0.537 84 Q N 0.045 119.962 119.800 0.195 0.000 2.342 84 Q HA 0.653 5.005 4.340 0.021 0.000 0.267 84 Q C -0.093 176.059 176.000 0.253 0.000 1.038 84 Q CA -0.780 55.151 55.803 0.214 0.000 0.832 84 Q CB 1.068 29.866 28.738 0.100 0.000 1.323 84 Q HN 0.270 nan 8.270 nan 0.000 0.448 85 K N 2.734 123.197 120.400 0.104 0.000 2.338 85 K HA 0.142 4.474 4.320 0.021 0.000 0.290 85 K C 0.439 176.916 176.600 -0.205 0.000 1.069 85 K CA 0.010 56.025 56.287 -0.452 0.000 0.941 85 K CB 0.308 32.535 32.500 -0.454 0.000 1.023 85 K HN 0.607 nan 8.250 nan 0.000 0.477 86 V N 1.119 120.931 119.914 -0.169 0.000 3.307 86 V HA 0.407 4.539 4.120 0.021 0.000 0.253 86 V C 0.652 176.718 176.094 -0.045 0.000 1.149 86 V CA 0.643 62.907 62.300 -0.059 0.000 1.112 86 V CB 0.040 31.855 31.823 -0.013 0.000 0.777 86 V HN 0.734 nan 8.190 nan 0.000 0.464 87 G N 0.300 109.088 108.800 -0.019 0.000 2.523 87 G HA2 0.642 4.614 3.960 0.021 0.000 0.291 87 G HA3 0.642 4.614 3.960 0.021 0.000 0.291 87 G C -1.678 173.354 174.900 0.220 0.000 1.450 87 G CA -0.113 45.019 45.100 0.053 0.000 0.790 87 G HN 0.676 nan 8.290 nan 0.000 0.496 88 E N -1.391 118.950 120.200 0.236 0.000 2.401 88 E HA 0.718 5.081 4.350 0.021 0.000 0.280 88 E C -1.613 175.196 176.600 0.348 0.000 1.039 88 E CA -1.153 55.416 56.400 0.281 0.000 0.814 88 E CB 2.350 32.098 29.700 0.080 0.000 1.275 88 E HN 1.180 nan 8.360 nan 0.000 0.448 89 F N -1.274 118.841 119.950 0.274 0.000 2.668 89 F HA 0.775 5.306 4.527 0.007 0.000 0.309 89 F C -1.470 174.448 175.800 0.197 0.000 1.117 89 F CA -0.892 57.226 58.000 0.197 0.000 0.951 89 F CB 1.913 41.027 39.000 0.191 0.000 1.323 89 F HN 0.323 nan 8.300 nan 0.000 0.451 90 S N 0.661 116.582 115.700 0.367 0.000 2.482 90 S HA 0.913 5.396 4.470 0.021 0.000 0.303 90 S C -0.231 174.586 174.600 0.362 0.000 1.091 90 S CA -0.239 58.085 58.200 0.207 0.000 1.057 90 S CB 1.182 64.433 63.200 0.086 0.000 1.031 90 S HN 1.624 nan 8.310 nan 0.000 0.485 91 G N 0.859 109.852 108.800 0.321 0.000 2.348 91 G HA2 0.377 4.350 3.960 0.021 0.000 0.606 91 G HA3 0.377 4.350 3.960 0.021 0.000 0.606 91 G C -0.610 174.560 174.900 0.450 0.000 1.466 91 G CA -0.474 44.812 45.100 0.310 0.000 0.950 91 G HN 1.008 nan 8.290 nan 0.000 0.657 92 A N 1.040 124.042 122.820 0.304 0.000 3.091 92 A HA 0.520 4.852 4.320 0.021 0.000 0.264 92 A C 0.593 178.322 177.584 0.243 0.000 1.673 92 A CA -0.080 52.151 52.037 0.323 0.000 1.362 92 A CB -0.402 18.709 19.000 0.185 0.000 1.137 92 A HN 0.819 nan 8.150 nan 0.000 0.617 93 N N 1.151 120.037 118.700 0.311 0.000 2.609 93 N HA 0.176 4.928 4.740 0.021 0.000 0.234 93 N C 0.678 176.236 175.510 0.081 0.000 1.001 93 N CA -0.189 52.937 53.050 0.126 0.000 0.926 93 N CB 0.761 39.267 38.487 0.032 0.000 1.130 93 N HN 0.463 nan 8.380 nan 0.000 0.510 94 K N 1.712 122.093 120.400 -0.032 0.000 2.097 94 K HA -0.132 4.201 4.320 0.021 0.000 0.205 94 K C 1.342 177.950 176.600 0.014 0.000 1.050 94 K CA 0.928 57.146 56.287 -0.116 0.000 0.938 94 K CB 0.258 32.370 32.500 -0.648 0.000 0.718 94 K HN 0.605 nan 8.250 nan 0.000 0.442 95 E N 1.666 121.842 120.200 -0.040 0.000 2.058 95 E HA -0.242 4.120 4.350 0.021 0.000 0.194 95 E C 2.051 178.632 176.600 -0.031 0.000 0.997 95 E CA 1.332 57.724 56.400 -0.014 0.000 0.801 95 E CB 0.127 29.802 29.700 -0.043 0.000 0.746 95 E HN 0.122 nan 8.360 nan 0.000 0.450 96 K N 0.274 120.606 120.400 -0.114 0.000 2.097 96 K HA -0.152 4.181 4.320 0.021 0.000 0.205 96 K C 2.377 178.899 176.600 -0.129 0.000 1.050 96 K CA 0.807 56.939 56.287 -0.259 0.000 0.938 96 K CB -0.131 32.005 32.500 -0.607 0.000 0.718 96 K HN 0.134 nan 8.250 nan 0.000 0.442 97 L N 2.099 123.375 121.223 0.088 0.000 1.989 97 L HA -0.206 4.146 4.340 0.021 0.000 0.211 97 L C 1.660 178.628 176.870 0.163 0.000 1.071 97 L CA 1.950 56.956 54.840 0.277 0.000 0.749 97 L CB -0.449 41.712 42.059 0.170 0.000 0.890 97 L HN 0.170 nan 8.230 nan 0.000 0.431 98 E N -0.093 120.197 120.200 0.150 0.000 2.077 98 E HA -0.197 4.166 4.350 0.021 0.000 0.193 98 E C 2.189 178.795 176.600 0.011 0.000 0.989 98 E CA 1.381 57.826 56.400 0.074 0.000 0.800 98 E CB -0.520 29.286 29.700 0.177 0.000 0.746 98 E HN 0.652 nan 8.360 nan 0.000 0.452 99 A N 0.699 123.520 122.820 0.002 0.000 1.933 99 A HA -0.177 4.155 4.320 0.021 0.000 0.218 99 A C 2.356 179.896 177.584 -0.074 0.000 1.175 99 A CA 1.900 53.918 52.037 -0.032 0.000 0.628 99 A CB -0.853 18.112 19.000 -0.059 0.000 0.814 99 A HN 0.209 nan 8.150 nan 0.000 0.444 100 T N 0.204 114.694 114.554 -0.106 0.000 2.812 100 T HA -0.034 4.328 4.350 0.021 0.000 0.264 100 T C 1.794 176.366 174.700 -0.214 0.000 1.042 100 T CA 1.297 63.256 62.100 -0.235 0.000 1.140 100 T CB -0.389 68.244 68.868 -0.391 0.000 0.870 100 T HN 0.410 nan 8.240 nan 0.000 0.445 101 I N 1.841 122.355 120.570 -0.093 0.000 2.151 101 I HA -0.256 3.927 4.170 0.021 0.000 0.243 101 I C 2.445 178.525 176.117 -0.060 0.000 1.080 101 I CA 1.192 62.448 61.300 -0.074 0.000 1.339 101 I CB -0.371 37.497 38.000 -0.220 0.000 1.039 101 I HN 0.268 nan 8.210 nan 0.000 0.409 102 N N 0.365 119.041 118.700 -0.040 0.000 2.331 102 N HA -0.148 4.604 4.740 0.021 0.000 0.180 102 N C 1.675 177.188 175.510 0.005 0.000 1.019 102 N CA 1.094 54.164 53.050 0.034 0.000 0.881 102 N CB -0.050 38.480 38.487 0.071 0.000 0.972 102 N HN 0.517 nan 8.380 nan 0.000 0.435 103 E N 0.412 120.586 120.200 -0.043 0.000 2.107 103 E HA 0.047 4.410 4.350 0.021 0.000 0.191 103 E C 0.322 176.892 176.600 -0.049 0.000 0.982 103 E CA 0.343 56.712 56.400 -0.053 0.000 0.809 103 E CB 0.228 29.873 29.700 -0.091 0.000 0.756 103 E HN 0.232 nan 8.360 nan 0.000 0.459 104 L N 2.356 123.540 121.223 -0.066 0.000 2.290 104 L HA 0.148 4.501 4.340 0.021 0.000 0.284 104 L C 0.439 177.306 176.870 -0.005 0.000 1.078 104 L CA -0.751 54.057 54.840 -0.054 0.000 0.815 104 L CB 0.995 43.002 42.059 -0.086 0.000 1.162 104 L HN -0.023 nan 8.230 nan 0.000 0.435 105 V N 0.000 119.915 119.914 0.001 0.000 2.409 105 V HA 0.000 4.132 4.120 0.021 0.000 0.244 105 V CA 0.000 62.310 62.300 0.017 0.000 1.235 105 V CB 0.000 31.830 31.823 0.011 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556