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 3ks0_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNKQKISPAE VAKHNKPDDC WVVINGYVYD LTRFLPNHPG GQDVIKFNAG DATA SEQUENCE KDVTAIFEPL HAPNVIDKYI APEKKLGPLQ GSMPPELVCP PY 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.304 176.300 0.006 0.000 1.140 6 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 6 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 7 N N 3.454 122.155 118.700 0.002 0.000 2.412 7 N HA 0.187 4.927 4.740 -0.000 0.000 0.279 7 N C -1.260 174.247 175.510 -0.005 0.000 1.287 7 N CA 0.801 53.853 53.050 0.004 0.000 0.948 7 N CB 0.499 38.985 38.487 -0.001 0.000 1.255 7 N HN 0.669 nan 8.380 nan 0.000 0.485 8 K N 1.501 121.897 120.400 -0.007 0.000 2.350 8 K HA 0.319 4.639 4.320 -0.000 0.000 0.241 8 K C -0.562 176.001 176.600 -0.062 0.000 0.994 8 K CA -0.814 55.451 56.287 -0.036 0.000 0.839 8 K CB 1.085 33.560 32.500 -0.041 0.000 1.244 8 K HN 0.401 nan 8.250 nan 0.000 0.443 9 Q N 2.166 121.918 119.800 -0.079 0.000 2.327 9 Q HA 0.108 4.448 4.340 -0.000 0.000 0.254 9 Q C -0.479 175.452 176.000 -0.115 0.000 0.952 9 Q CA -0.019 55.737 55.803 -0.078 0.000 0.884 9 Q CB 0.870 29.573 28.738 -0.059 0.000 1.224 9 Q HN 0.315 nan 8.270 nan 0.000 0.422 10 K N 2.181 122.527 120.400 -0.090 0.000 2.485 10 K HA 0.133 4.453 4.320 -0.000 0.000 0.277 10 K C 0.126 176.670 176.600 -0.092 0.000 0.990 10 K CA 0.392 56.619 56.287 -0.100 0.000 0.994 10 K CB 0.224 32.689 32.500 -0.059 0.000 0.906 10 K HN 0.498 nan 8.250 nan 0.000 0.488 11 I N 1.160 121.665 120.570 -0.109 0.000 2.474 11 I HA 0.066 4.235 4.170 -0.000 0.000 0.294 11 I C 0.654 176.768 176.117 -0.006 0.000 1.005 11 I CA -0.690 60.579 61.300 -0.051 0.000 1.113 11 I CB 1.963 39.908 38.000 -0.093 0.000 1.289 11 I HN 0.550 nan 8.210 nan 0.000 0.436 12 S N 5.382 121.104 115.700 0.037 0.000 2.617 12 S HA 0.391 4.861 4.470 -0.000 0.000 0.269 12 S C -2.012 172.628 174.600 0.067 0.000 1.292 12 S CA -1.027 57.196 58.200 0.038 0.000 1.010 12 S CB 1.431 64.650 63.200 0.032 0.000 0.944 12 S HN 0.365 nan 8.310 nan 0.000 0.536 13 P HA 0.008 nan 4.420 nan 0.000 0.218 13 P C 1.591 178.924 177.300 0.056 0.000 1.149 13 P CA 1.705 64.841 63.100 0.060 0.000 0.817 13 P CB -0.222 31.501 31.700 0.039 0.000 0.785 14 A N 0.390 123.231 122.820 0.036 0.000 1.873 14 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 14 A C 2.373 179.963 177.584 0.009 0.000 1.193 14 A CA 2.356 54.401 52.037 0.014 0.000 0.629 14 A CB -1.437 17.567 19.000 0.007 0.000 0.826 14 A HN 0.188 nan 8.150 nan 0.000 0.447 15 E N -0.275 119.955 120.200 0.050 0.000 2.150 15 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 15 E C 1.721 178.369 176.600 0.080 0.000 0.985 15 E CA 1.393 57.827 56.400 0.056 0.000 0.814 15 E CB -0.368 29.418 29.700 0.142 0.000 0.752 15 E HN 0.259 nan 8.360 nan 0.000 0.466 16 V N 0.902 120.940 119.914 0.208 0.000 2.307 16 V HA -0.200 3.919 4.120 -0.000 0.000 0.245 16 V C 2.418 178.594 176.094 0.137 0.000 1.045 16 V CA 1.748 64.257 62.300 0.348 0.000 1.024 16 V CB -0.999 31.031 31.823 0.346 0.000 0.651 16 V HN 0.459 nan 8.190 nan 0.000 0.449 17 A N -0.451 122.400 122.820 0.052 0.000 2.024 17 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 17 A C 2.296 179.830 177.584 -0.084 0.000 1.164 17 A CA 2.057 54.097 52.037 0.006 0.000 0.643 17 A CB -0.521 18.479 19.000 -0.000 0.000 0.806 17 A HN 0.524 nan 8.150 nan 0.000 0.451 18 K N -0.814 119.468 120.400 -0.197 0.000 2.283 18 K HA -0.127 4.192 4.320 -0.000 0.000 0.202 18 K C -0.277 175.991 176.600 -0.553 0.000 1.048 18 K CA 0.838 56.894 56.287 -0.386 0.000 0.948 18 K CB -0.141 32.043 32.500 -0.527 0.000 0.742 18 K HN 0.697 nan 8.250 nan 0.000 0.458 19 H N 0.227 119.087 119.070 -0.350 0.000 2.702 19 H HA 0.135 4.691 4.556 -0.001 0.000 0.252 19 H C -0.973 174.257 175.328 -0.164 0.000 1.493 19 H CA -0.386 55.398 56.048 -0.441 0.000 1.273 19 H CB -0.088 28.985 29.762 -1.148 0.000 1.537 19 H HN 0.308 nan 8.280 nan 0.000 0.547 20 N N -0.171 118.501 118.700 -0.046 0.000 2.651 20 N HA 0.335 5.075 4.740 -0.000 0.000 0.277 20 N C -0.761 174.741 175.510 -0.013 0.000 1.787 20 N CA -0.546 52.505 53.050 0.001 0.000 0.818 20 N CB 0.670 39.155 38.487 -0.003 0.000 1.316 20 N HN 0.351 nan 8.380 nan 0.000 0.503 21 K N 0.113 120.510 120.400 -0.006 0.000 2.533 21 K HA 0.556 4.876 4.320 -0.000 0.000 0.272 21 K C -2.549 174.047 176.600 -0.006 0.000 0.985 21 K CA -1.522 54.752 56.287 -0.021 0.000 0.876 21 K CB 0.227 32.707 32.500 -0.033 0.000 1.452 21 K HN -0.144 nan 8.250 nan 0.000 0.439 22 P HA -0.225 nan 4.420 nan 0.000 0.218 22 P C 0.261 177.568 177.300 0.011 0.000 1.152 22 P CA 1.967 65.056 63.100 -0.018 0.000 0.857 22 P CB 0.285 31.963 31.700 -0.037 0.000 0.787 23 D N -2.946 117.462 120.400 0.014 0.000 2.462 23 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 23 D C -0.163 176.169 176.300 0.053 0.000 1.173 23 D CA 0.109 54.129 54.000 0.033 0.000 0.831 23 D CB -0.047 40.766 40.800 0.021 0.000 1.001 23 D HN 0.080 nan 8.370 nan 0.000 0.499 24 D N 0.715 121.151 120.400 0.060 0.000 2.584 24 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 24 D C -1.784 174.577 176.300 0.101 0.000 1.302 24 D CA -0.458 53.593 54.000 0.087 0.000 0.884 24 D CB 0.139 40.971 40.800 0.052 0.000 1.456 24 D HN 0.050 nan 8.370 nan 0.000 0.528 25 C N 4.124 123.533 119.300 0.182 0.000 2.301 25 C HA 0.798 5.258 4.460 -0.000 0.000 0.323 25 C C -1.084 174.160 174.990 0.424 0.000 1.265 25 C CA -0.336 58.815 59.018 0.222 0.000 1.503 25 C CB -0.603 27.233 27.740 0.161 0.000 2.195 25 C HN 0.493 nan 8.230 nan 0.000 0.477 26 W N 3.981 125.332 121.300 0.085 0.000 2.781 26 W HA 0.772 5.431 4.660 -0.002 0.000 0.345 26 W C -0.397 176.163 176.519 0.069 0.000 1.085 26 W CA -0.700 56.678 57.345 0.056 0.000 1.198 26 W CB 1.539 31.018 29.460 0.031 0.000 1.423 26 W HN 0.505 nan 8.180 nan 0.000 0.532 27 V N 2.040 122.112 119.914 0.262 0.000 3.078 27 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 27 V C -1.459 174.725 176.094 0.151 0.000 1.138 27 V CA -1.094 61.310 62.300 0.174 0.000 1.007 27 V CB 2.691 34.573 31.823 0.098 0.000 1.045 27 V HN 0.167 nan 8.190 nan 0.000 0.432 28 V N 6.231 126.213 119.914 0.114 0.000 2.313 28 V HA 0.513 4.633 4.120 -0.000 0.000 0.278 28 V C -0.307 175.818 176.094 0.052 0.000 1.017 28 V CA -0.231 62.129 62.300 0.099 0.000 0.823 28 V CB 1.087 32.958 31.823 0.080 0.000 1.010 28 V HN 0.591 nan 8.190 nan 0.000 0.443 29 I N 5.109 125.700 120.570 0.035 0.000 2.339 29 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 29 I C 0.623 176.742 176.117 0.003 0.000 0.994 29 I CA 0.029 61.261 61.300 -0.114 0.000 1.191 29 I CB 1.284 38.935 38.000 -0.581 0.000 1.343 29 I HN 0.787 nan 8.210 nan 0.000 0.458 30 N N 4.303 123.013 118.700 0.017 0.000 1.404 30 N HA -0.210 4.530 4.740 -0.000 0.000 0.158 30 N C 0.727 176.284 175.510 0.078 0.000 0.802 30 N CA 1.897 54.979 53.050 0.054 0.000 1.056 30 N CB -1.058 37.462 38.487 0.054 0.000 1.314 30 N HN 0.862 nan 8.380 nan 0.000 0.482 31 G N -1.622 107.243 108.800 0.108 0.000 4.222 31 G HA2 0.414 4.374 3.960 -0.000 0.000 0.301 31 G HA3 0.414 4.374 3.960 -0.000 0.000 0.301 31 G C -1.267 173.704 174.900 0.119 0.000 1.171 31 G CA 0.032 45.188 45.100 0.092 0.000 0.937 31 G HN 0.428 nan 8.290 nan 0.000 0.557 32 Y N -0.193 120.100 120.300 -0.011 0.000 2.524 32 Y HA 0.616 5.166 4.550 0.000 0.000 0.344 32 Y C -0.411 175.403 175.900 -0.143 0.000 1.012 32 Y CA -0.861 57.186 58.100 -0.088 0.000 1.068 32 Y CB 2.470 40.899 38.460 -0.052 0.000 1.249 32 Y HN -0.047 nan 8.280 nan 0.000 0.468 33 V N 4.504 124.095 119.914 -0.539 0.000 2.483 33 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 33 V C -1.393 174.230 176.094 -0.786 0.000 1.035 33 V CA -0.786 61.222 62.300 -0.486 0.000 0.896 33 V CB 1.136 32.633 31.823 -0.544 0.000 0.986 33 V HN 0.598 nan 8.190 nan 0.000 0.447 34 Y N 1.615 121.728 120.300 -0.312 0.000 2.361 34 Y HA 0.416 4.966 4.550 0.001 0.000 0.337 34 Y C -0.151 175.534 175.900 -0.358 0.000 0.965 34 Y CA -1.018 56.903 58.100 -0.298 0.000 1.091 34 Y CB 1.758 40.095 38.460 -0.205 0.000 1.182 34 Y HN 0.677 nan 8.280 nan 0.000 0.450 35 D N 3.076 123.306 120.400 -0.284 0.000 2.380 35 D HA 0.227 4.867 4.640 -0.000 0.000 0.230 35 D C -0.312 176.040 176.300 0.086 0.000 1.154 35 D CA -0.047 53.882 54.000 -0.119 0.000 0.859 35 D CB 0.890 41.592 40.800 -0.163 0.000 1.045 35 D HN 0.398 nan 8.370 nan 0.000 0.495 36 L N 3.487 124.818 121.223 0.180 0.000 2.667 36 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 36 L C 1.960 178.988 176.870 0.264 0.000 1.138 36 L CA 0.387 55.373 54.840 0.244 0.000 0.921 36 L CB -0.433 41.767 42.059 0.235 0.000 1.180 36 L HN 0.471 nan 8.230 nan 0.000 0.487 37 T N -0.236 114.446 114.554 0.214 0.000 2.595 37 T HA -0.267 4.082 4.350 -0.000 0.000 0.264 37 T C 2.208 176.994 174.700 0.143 0.000 1.058 37 T CA 2.315 64.516 62.100 0.168 0.000 1.166 37 T CB -0.215 68.752 68.868 0.165 0.000 0.863 37 T HN 0.449 nan 8.240 nan 0.000 0.415 38 R N 0.248 120.841 120.500 0.154 0.000 2.276 38 R HA 0.228 4.568 4.340 -0.000 0.000 0.203 38 R C 1.855 178.267 176.300 0.187 0.000 1.017 38 R CA 0.992 57.175 56.100 0.137 0.000 1.010 38 R CB -1.566 28.805 30.300 0.118 0.000 0.900 38 R HN 0.569 nan 8.270 nan 0.000 0.469 39 F N 0.794 120.790 119.950 0.075 0.000 2.234 39 F HA 0.111 4.638 4.527 -0.000 0.000 0.296 39 F C 1.850 177.705 175.800 0.091 0.000 1.089 39 F CA 0.554 58.608 58.000 0.089 0.000 1.343 39 F CB -0.188 38.859 39.000 0.078 0.000 1.040 39 F HN 0.094 nan 8.300 nan 0.000 0.498 40 L N 1.214 122.375 121.223 -0.103 0.000 2.064 40 L HA -0.314 4.025 4.340 -0.000 0.000 0.234 40 L C -0.287 176.456 176.870 -0.211 0.000 1.103 40 L CA 2.509 57.244 54.840 -0.176 0.000 0.824 40 L CB -2.546 39.496 42.059 -0.029 0.000 0.919 40 L HN 0.147 nan 8.230 nan 0.000 0.447 41 P HA -0.145 nan 4.420 nan 0.000 0.224 41 P C 0.598 177.835 177.300 -0.105 0.000 1.142 41 P CA 1.487 64.541 63.100 -0.076 0.000 0.778 41 P CB -0.068 31.616 31.700 -0.026 0.000 0.764 42 N N -2.421 116.148 118.700 -0.219 0.000 2.170 42 N HA -0.012 4.728 4.740 -0.000 0.000 0.222 42 N C 0.157 175.507 175.510 -0.267 0.000 1.218 42 N CA -0.146 52.813 53.050 -0.151 0.000 0.889 42 N CB -0.260 38.239 38.487 0.019 0.000 1.083 42 N HN 0.340 nan 8.380 nan 0.000 0.520 43 H N 2.714 121.378 119.070 -0.677 0.000 3.145 43 H HA 0.072 4.628 4.556 0.000 0.000 0.263 43 H C -1.502 173.726 175.328 -0.168 0.000 1.057 43 H CA -1.242 54.483 56.048 -0.538 0.000 1.477 43 H CB 1.219 30.705 29.762 -0.459 0.000 1.529 43 H HN -0.041 nan 8.280 nan 0.000 0.508 44 P HA -0.092 nan 4.420 nan 0.000 0.224 44 P C 1.170 178.208 177.300 -0.436 0.000 1.142 44 P CA 1.169 64.116 63.100 -0.255 0.000 0.778 44 P CB 0.149 31.756 31.700 -0.154 0.000 0.764 45 G N -1.619 106.573 108.800 -1.013 0.000 3.189 45 G HA2 0.422 4.382 3.960 -0.000 0.000 0.225 45 G HA3 0.422 4.382 3.960 -0.000 0.000 0.225 45 G C 0.547 175.247 174.900 -0.332 0.000 1.159 45 G CA 0.249 44.899 45.100 -0.749 0.000 0.763 45 G HN 0.533 nan 8.290 nan 0.000 0.549 46 G N -0.387 108.277 108.800 -0.228 0.000 2.712 46 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 46 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 46 G C 0.532 175.541 174.900 0.180 0.000 1.321 46 G CA -0.014 45.089 45.100 0.005 0.000 0.813 46 G HN 0.235 nan 8.290 nan 0.000 0.599 47 Q N 0.307 120.163 119.800 0.094 0.000 2.079 47 Q HA -0.070 4.269 4.340 -0.000 0.000 0.200 47 Q C 2.136 178.198 176.000 0.102 0.000 0.974 47 Q CA 1.998 57.846 55.803 0.075 0.000 0.840 47 Q CB -0.060 28.685 28.738 0.012 0.000 0.898 47 Q HN 0.752 nan 8.270 nan 0.000 0.430 48 D N 1.098 121.568 120.400 0.117 0.000 2.126 48 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 48 D C 2.010 178.509 176.300 0.332 0.000 1.001 48 D CA 1.883 55.983 54.000 0.167 0.000 0.841 48 D CB -0.492 40.502 40.800 0.324 0.000 0.949 48 D HN 0.114 nan 8.370 nan 0.000 0.446 49 V N 0.459 120.571 119.914 0.330 0.000 2.439 49 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 49 V C 2.267 178.510 176.094 0.247 0.000 1.074 49 V CA 1.440 63.924 62.300 0.307 0.000 1.076 49 V CB -0.764 31.225 31.823 0.277 0.000 0.664 49 V HN 0.252 nan 8.190 nan 0.000 0.461 50 I N -0.448 120.225 120.570 0.170 0.000 2.235 50 I HA -0.122 4.048 4.170 -0.000 0.000 0.241 50 I C 2.655 178.833 176.117 0.101 0.000 1.085 50 I CA 1.245 62.604 61.300 0.100 0.000 1.378 50 I CB -0.447 37.563 38.000 0.017 0.000 1.076 50 I HN 0.185 nan 8.210 nan 0.000 0.415 51 K N 0.897 121.328 120.400 0.051 0.000 2.015 51 K HA -0.236 4.084 4.320 -0.000 0.000 0.216 51 K C 2.117 178.710 176.600 -0.011 0.000 1.052 51 K CA 1.985 58.251 56.287 -0.035 0.000 0.937 51 K CB -0.587 31.811 32.500 -0.171 0.000 0.719 51 K HN 0.138 nan 8.250 nan 0.000 0.446 52 F N 1.178 121.158 119.950 0.051 0.000 2.192 52 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 52 F C 1.431 177.265 175.800 0.056 0.000 1.079 52 F CA 1.316 59.345 58.000 0.048 0.000 1.303 52 F CB -0.145 38.883 39.000 0.046 0.000 1.024 52 F HN 0.165 nan 8.300 nan 0.000 0.494 53 N N -0.643 118.198 118.700 0.235 0.000 2.203 53 N HA 0.260 5.000 4.740 -0.000 0.000 0.207 53 N C 0.009 175.599 175.510 0.134 0.000 1.130 53 N CA -0.036 53.117 53.050 0.172 0.000 0.861 53 N CB 0.332 38.918 38.487 0.165 0.000 1.005 53 N HN 0.034 nan 8.380 nan 0.000 0.507 54 A N 0.359 123.248 122.820 0.115 0.000 2.531 54 A HA 0.430 4.750 4.320 -0.000 0.000 0.236 54 A C 1.540 179.190 177.584 0.110 0.000 1.062 54 A CA 0.721 52.825 52.037 0.113 0.000 0.760 54 A CB -0.448 18.604 19.000 0.086 0.000 0.995 54 A HN 0.446 nan 8.150 nan 0.000 0.501 55 G N 1.202 110.090 108.800 0.146 0.000 2.160 55 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 55 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 55 G C 0.114 175.086 174.900 0.120 0.000 1.008 55 G CA 0.992 46.172 45.100 0.135 0.000 0.724 55 G HN 0.938 nan 8.290 nan 0.000 0.514 56 K N -0.588 119.886 120.400 0.124 0.000 2.395 56 K HA 0.494 4.814 4.320 -0.000 0.000 0.245 56 K C -1.272 175.390 176.600 0.103 0.000 1.017 56 K CA -1.082 55.268 56.287 0.105 0.000 0.852 56 K CB 1.428 33.988 32.500 0.101 0.000 1.311 56 K HN 0.012 nan 8.250 nan 0.000 0.452 57 D N 2.102 122.554 120.400 0.087 0.000 2.347 57 D HA 0.099 4.738 4.640 -0.000 0.000 0.235 57 D C 0.394 176.743 176.300 0.082 0.000 1.149 57 D CA -0.321 53.726 54.000 0.078 0.000 0.850 57 D CB 1.320 42.160 40.800 0.068 0.000 1.061 57 D HN 0.370 nan 8.370 nan 0.000 0.487 58 V N 1.496 121.457 119.914 0.079 0.000 3.542 58 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 58 V C 1.705 177.878 176.094 0.132 0.000 1.364 58 V CA 0.080 62.445 62.300 0.108 0.000 1.118 58 V CB -0.364 31.532 31.823 0.122 0.000 0.972 58 V HN 0.406 nan 8.190 nan 0.000 0.430 59 T N 2.187 116.798 114.554 0.095 0.000 2.624 59 T HA -0.307 4.043 4.350 -0.000 0.000 0.266 59 T C 2.082 176.870 174.700 0.148 0.000 1.050 59 T CA 2.820 64.987 62.100 0.111 0.000 1.163 59 T CB -0.503 68.411 68.868 0.077 0.000 0.861 59 T HN 0.855 nan 8.240 nan 0.000 0.443 60 A N 0.248 123.139 122.820 0.119 0.000 1.969 60 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 60 A C 2.285 179.943 177.584 0.124 0.000 1.169 60 A CA 1.062 53.164 52.037 0.108 0.000 0.635 60 A CB -0.569 18.483 19.000 0.086 0.000 0.810 60 A HN 0.566 nan 8.150 nan 0.000 0.445 61 I N -2.370 118.289 120.570 0.148 0.000 2.296 61 I HA -0.088 4.082 4.170 -0.000 0.000 0.242 61 I C 2.278 178.516 176.117 0.202 0.000 1.087 61 I CA 1.056 62.449 61.300 0.155 0.000 1.393 61 I CB -0.382 37.712 38.000 0.158 0.000 1.093 61 I HN 0.410 nan 8.210 nan 0.000 0.421 62 F N 2.187 122.199 119.950 0.105 0.000 2.046 62 F HA -0.276 4.252 4.527 0.001 0.000 0.297 62 F C 2.514 178.441 175.800 0.212 0.000 1.123 62 F CA 1.982 60.059 58.000 0.127 0.000 1.199 62 F CB -0.211 38.737 39.000 -0.087 0.000 0.972 62 F HN -0.002 nan 8.300 nan 0.000 0.474 63 E N 0.081 120.502 120.200 0.369 0.000 2.118 63 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 63 E C -0.788 175.862 176.600 0.083 0.000 0.992 63 E CA 1.511 58.062 56.400 0.252 0.000 0.804 63 E CB -1.176 28.651 29.700 0.213 0.000 0.741 63 E HN 0.450 nan 8.360 nan 0.000 0.458 64 P HA -0.039 nan 4.420 nan 0.000 0.240 64 P C 0.999 178.259 177.300 -0.066 0.000 1.190 64 P CA 0.875 63.977 63.100 0.005 0.000 0.781 64 P CB 0.164 31.875 31.700 0.017 0.000 0.931 65 L N -1.631 119.518 121.223 -0.124 0.000 2.554 65 L HA 0.152 4.492 4.340 -0.000 0.000 0.225 65 L C 0.227 176.746 176.870 -0.585 0.000 1.104 65 L CA 0.181 54.828 54.840 -0.321 0.000 0.866 65 L CB -0.412 41.426 42.059 -0.368 0.000 1.047 65 L HN 0.027 nan 8.230 nan 0.000 0.468 66 H N -0.698 118.120 119.070 -0.420 0.000 2.600 66 H HA 0.605 5.161 4.556 0.000 0.000 0.357 66 H C -0.045 175.166 175.328 -0.195 0.000 1.106 66 H CA -0.849 54.949 56.048 -0.416 0.000 1.193 66 H CB 1.223 30.466 29.762 -0.865 0.000 1.594 66 H HN 0.008 nan 8.280 nan 0.000 0.526 67 A N 3.230 126.054 122.820 0.006 0.000 2.425 67 A HA 0.224 4.544 4.320 -0.000 0.000 0.242 67 A C -1.305 176.332 177.584 0.087 0.000 1.077 67 A CA -1.039 51.020 52.037 0.037 0.000 0.781 67 A CB -0.076 18.939 19.000 0.026 0.000 1.020 67 A HN 0.672 nan 8.150 nan 0.000 0.494 68 P HA -0.052 nan 4.420 nan 0.000 0.239 68 P C 0.307 177.649 177.300 0.070 0.000 1.184 68 P CA 1.054 64.206 63.100 0.087 0.000 0.760 68 P CB 0.014 31.747 31.700 0.055 0.000 0.884 69 N N -0.976 117.766 118.700 0.070 0.000 2.275 69 N HA -0.004 4.736 4.740 -0.000 0.000 0.236 69 N C 0.886 176.455 175.510 0.098 0.000 1.154 69 N CA -0.054 53.034 53.050 0.064 0.000 0.866 69 N CB -0.444 38.071 38.487 0.047 0.000 1.093 69 N HN 0.087 nan 8.380 nan 0.000 0.515 70 V N -2.206 117.787 119.914 0.131 0.000 2.825 70 V HA 0.207 4.327 4.120 -0.000 0.000 0.246 70 V C 2.064 178.268 176.094 0.184 0.000 1.068 70 V CA 0.267 62.685 62.300 0.196 0.000 1.088 70 V CB -0.486 31.440 31.823 0.172 0.000 0.733 70 V HN 0.073 nan 8.190 nan 0.000 0.468 71 I N 1.274 121.893 120.570 0.080 0.000 2.118 71 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 71 I C 2.226 178.342 176.117 -0.001 0.000 1.070 71 I CA 2.391 63.662 61.300 -0.049 0.000 1.327 71 I CB -0.506 37.378 38.000 -0.193 0.000 1.034 71 I HN 0.332 nan 8.210 nan 0.000 0.405 72 D N 0.296 120.710 120.400 0.022 0.000 2.348 72 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 72 D C 1.973 178.293 176.300 0.034 0.000 0.970 72 D CA 0.788 54.800 54.000 0.020 0.000 0.889 72 D CB -0.032 40.770 40.800 0.004 0.000 0.912 72 D HN 0.315 nan 8.370 nan 0.000 0.524 73 K N -0.747 119.705 120.400 0.087 0.000 2.098 73 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 73 K C 1.368 177.933 176.600 -0.059 0.000 1.051 73 K CA 0.707 57.007 56.287 0.021 0.000 0.957 73 K CB 0.205 32.740 32.500 0.058 0.000 0.738 73 K HN 0.071 nan 8.250 nan 0.000 0.447 74 Y N 0.192 120.489 120.300 -0.005 0.000 2.389 74 Y HA 0.226 4.776 4.550 -0.001 0.000 0.292 74 Y C 0.722 176.590 175.900 -0.053 0.000 1.117 74 Y CA 0.056 58.161 58.100 0.009 0.000 1.195 74 Y CB 0.515 38.998 38.460 0.038 0.000 1.076 74 Y HN -0.138 nan 8.280 nan 0.000 0.548 75 I N 0.828 121.411 120.570 0.021 0.000 2.336 75 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 75 I C 0.179 176.300 176.117 0.006 0.000 0.991 75 I CA -1.145 60.128 61.300 -0.046 0.000 1.227 75 I CB 1.137 39.039 38.000 -0.163 0.000 1.366 75 I HN -0.029 nan 8.210 nan 0.000 0.466 76 A N 8.469 131.303 122.820 0.022 0.000 2.498 76 A HA 0.285 4.605 4.320 -0.000 0.000 0.239 76 A C -1.702 175.887 177.584 0.008 0.000 1.068 76 A CA -0.908 51.139 52.037 0.018 0.000 0.766 76 A CB -0.187 18.828 19.000 0.025 0.000 1.003 76 A HN 0.572 nan 8.150 nan 0.000 0.497 77 P HA -0.058 nan 4.420 nan 0.000 0.223 77 P C 0.700 177.984 177.300 -0.027 0.000 1.151 77 P CA 0.954 64.048 63.100 -0.009 0.000 0.787 77 P CB 0.199 31.891 31.700 -0.013 0.000 0.788 78 E N 0.252 120.437 120.200 -0.025 0.000 2.209 78 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 78 E C 1.639 178.196 176.600 -0.072 0.000 0.993 78 E CA 1.125 57.501 56.400 -0.039 0.000 0.819 78 E CB -0.602 29.086 29.700 -0.020 0.000 0.745 78 E HN 0.263 nan 8.360 nan 0.000 0.477 79 K N 0.601 120.965 120.400 -0.060 0.000 2.361 79 K HA 0.065 4.385 4.320 -0.000 0.000 0.196 79 K C 0.134 176.629 176.600 -0.175 0.000 1.039 79 K CA 0.252 56.483 56.287 -0.093 0.000 1.001 79 K CB 0.141 32.631 32.500 -0.016 0.000 0.795 79 K HN 0.088 nan 8.250 nan 0.000 0.495 80 K N 1.931 122.245 120.400 -0.144 0.000 2.237 80 K HA 0.067 4.387 4.320 -0.000 0.000 0.283 80 K C 0.714 177.134 176.600 -0.300 0.000 1.080 80 K CA -0.240 55.874 56.287 -0.289 0.000 0.965 80 K CB 0.419 32.870 32.500 -0.082 0.000 1.098 80 K HN -0.165 nan 8.250 nan 0.000 0.434 81 L N 1.867 122.761 121.223 -0.548 0.000 2.156 81 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 81 L C 1.147 177.697 176.870 -0.533 0.000 1.095 81 L CA 1.313 55.813 54.840 -0.567 0.000 0.770 81 L CB -0.430 41.111 42.059 -0.863 0.000 0.914 81 L HN 0.960 nan 8.230 nan 0.000 0.439 82 G N -2.605 105.704 108.800 -0.817 0.000 2.369 82 G HA2 0.165 4.125 3.960 -0.000 0.000 0.307 82 G HA3 0.165 4.125 3.960 -0.000 0.000 0.307 82 G C -3.172 170.878 174.900 -1.417 0.000 1.327 82 G CA -0.900 43.667 45.100 -0.889 0.000 0.963 82 G HN -0.228 nan 8.290 nan 0.000 0.590 83 P HA 0.542 nan 4.420 nan 0.000 0.286 83 P C -0.241 176.859 177.300 -0.333 0.000 1.261 83 P CA -0.716 62.009 63.100 -0.625 0.000 0.821 83 P CB 1.369 32.943 31.700 -0.210 0.000 1.013 84 L N 2.361 123.455 121.223 -0.215 0.000 2.456 84 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 84 L C 0.477 177.310 176.870 -0.062 0.000 1.189 84 L CA 0.247 55.023 54.840 -0.107 0.000 0.846 84 L CB 0.036 42.069 42.059 -0.044 0.000 1.111 84 L HN 0.307 nan 8.230 nan 0.000 0.475 85 Q N 4.219 123.996 119.800 -0.039 0.000 2.389 85 Q HA 0.511 4.851 4.340 -0.000 0.000 0.244 85 Q C 0.504 176.502 176.000 -0.004 0.000 1.056 85 Q CA 0.618 56.409 55.803 -0.020 0.000 0.908 85 Q CB 0.153 28.882 28.738 -0.015 0.000 1.273 85 Q HN 0.950 nan 8.270 nan 0.000 0.471 86 G N 3.000 111.799 108.800 -0.002 0.000 2.543 86 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.286 86 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.286 86 G C -0.308 174.599 174.900 0.012 0.000 1.153 86 G CA 0.208 45.312 45.100 0.007 0.000 0.968 86 G HN 1.705 nan 8.290 nan 0.000 0.544 87 S N -0.762 114.948 115.700 0.017 0.000 2.550 87 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 87 S C -0.230 174.386 174.600 0.028 0.000 1.145 87 S CA -0.371 57.843 58.200 0.023 0.000 0.852 87 S CB 1.712 64.926 63.200 0.024 0.000 1.119 87 S HN 0.899 nan 8.310 nan 0.000 0.465 88 M N 2.090 121.711 119.600 0.035 0.000 2.245 88 M HA 0.316 4.795 4.480 -0.000 0.000 0.344 88 M C -2.324 173.996 176.300 0.034 0.000 1.170 88 M CA -1.573 53.752 55.300 0.040 0.000 1.135 88 M CB -0.566 32.065 32.600 0.051 0.000 1.574 88 M HN 0.528 nan 8.290 nan 0.000 0.452 89 P HA 0.147 nan 4.420 nan 0.000 0.269 89 P C -2.036 175.280 177.300 0.028 0.000 1.209 89 P CA -0.955 62.160 63.100 0.026 0.000 0.776 89 P CB -0.189 31.524 31.700 0.022 0.000 0.876 90 P HA -0.270 nan 4.420 nan 0.000 0.217 90 P C 1.083 178.400 177.300 0.028 0.000 1.162 90 P CA 1.778 64.893 63.100 0.025 0.000 0.901 90 P CB -0.137 31.574 31.700 0.019 0.000 0.793 91 E N -0.873 119.342 120.200 0.026 0.000 2.171 91 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 91 E C 1.369 177.992 176.600 0.038 0.000 0.997 91 E CA 0.941 57.358 56.400 0.029 0.000 0.810 91 E CB -0.940 28.774 29.700 0.024 0.000 0.738 91 E HN 0.312 nan 8.360 nan 0.000 0.467 92 L N 0.778 122.025 121.223 0.040 0.000 2.872 92 L HA 0.202 4.542 4.340 -0.000 0.000 0.245 92 L C -0.233 176.671 176.870 0.057 0.000 1.211 92 L CA -0.526 54.344 54.840 0.051 0.000 1.013 92 L CB 0.533 42.621 42.059 0.049 0.000 1.326 92 L HN -0.010 nan 8.230 nan 0.000 0.525 93 V N -3.192 116.753 119.914 0.053 0.000 2.357 93 V HA 0.387 4.506 4.120 -0.000 0.000 0.284 93 V C 0.316 176.447 176.094 0.062 0.000 1.018 93 V CA -1.154 61.181 62.300 0.057 0.000 0.841 93 V CB 0.778 32.631 31.823 0.049 0.000 0.991 93 V HN 0.128 nan 8.190 nan 0.000 0.437 94 C N 8.808 128.153 119.300 0.075 0.000 2.648 94 C HA 0.475 4.935 4.460 -0.000 0.000 0.415 94 C C -1.294 173.742 174.990 0.077 0.000 1.366 94 C CA -0.012 59.056 59.018 0.083 0.000 1.756 94 C CB -0.460 27.341 27.740 0.102 0.000 2.549 94 C HN 0.897 nan 8.230 nan 0.000 0.597 95 P HA 0.506 nan 4.420 nan 0.000 0.287 95 P C -2.803 174.542 177.300 0.075 0.000 1.290 95 P CA -1.821 61.313 63.100 0.058 0.000 0.889 95 P CB 0.149 31.869 31.700 0.033 0.000 1.190 96 P HA 0.155 nan 4.420 nan 0.000 0.271 96 P C -1.287 176.066 177.300 0.088 0.000 1.218 96 P CA -0.066 63.086 63.100 0.086 0.000 0.780 96 P CB 0.288 32.026 31.700 0.063 0.000 0.901 97 Y N 0.000 120.307 120.300 0.011 0.000 2.660 97 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 97 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 97 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 97 Y HN 0.000 nan 8.280 nan 0.000 0.758