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 3hkz_1_T DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLNIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.127 176.117 0.017 0.000 0.000 9 I CA 0.000 61.309 61.300 0.015 0.000 0.000 9 I CB 0.000 38.008 38.000 0.013 0.000 0.000 10 D N 5.862 126.261 120.400 -0.003 0.000 4.248 10 D HA -0.081 4.559 4.640 -0.000 0.000 0.248 10 D C -1.985 174.288 176.300 -0.044 0.000 1.056 10 D CA 0.344 54.328 54.000 -0.027 0.000 1.191 10 D CB 0.448 41.232 40.800 -0.027 0.000 0.870 10 D HN 0.491 nan 8.370 nan 0.000 0.410 11 P HA 0.066 nan 4.420 nan 0.000 0.236 11 P C 1.031 178.276 177.300 -0.092 0.000 1.174 11 P CA -0.006 63.071 63.100 -0.039 0.000 0.840 11 P CB 0.238 31.932 31.700 -0.010 0.000 0.947 12 R N 0.256 120.699 120.500 -0.096 0.000 2.389 12 R HA 0.108 4.448 4.340 -0.000 0.000 0.210 12 R C 1.129 177.384 176.300 -0.074 0.000 1.157 12 R CA 0.367 56.431 56.100 -0.059 0.000 1.169 12 R CB -1.150 29.124 30.300 -0.043 0.000 1.004 12 R HN 0.303 nan 8.270 nan 0.000 0.482 13 I N -0.799 119.671 120.570 -0.166 0.000 4.338 13 I HA 0.055 4.225 4.170 -0.000 0.000 0.315 13 I C 0.292 176.388 176.117 -0.035 0.000 1.262 13 I CA 0.082 61.291 61.300 -0.153 0.000 1.298 13 I CB 0.392 38.250 38.000 -0.236 0.000 1.257 13 I HN 0.007 nan 8.210 nan 0.000 0.444 14 H N 1.415 120.530 119.070 0.074 0.000 3.268 14 H HA 0.179 4.735 4.556 -0.000 0.000 0.213 14 H C -0.230 175.220 175.328 0.203 0.000 1.858 14 H CA 0.513 56.628 56.048 0.110 0.000 1.386 14 H CB -0.816 28.992 29.762 0.077 0.000 1.734 14 H HN 0.472 nan 8.280 nan 0.000 0.612 15 Y N -1.029 119.343 120.300 0.121 0.000 2.850 15 Y HA -0.417 4.133 4.550 -0.000 0.000 0.467 15 Y C 0.922 176.855 175.900 0.055 0.000 1.229 15 Y CA 1.306 59.451 58.100 0.074 0.000 2.496 15 Y CB -1.347 37.151 38.460 0.064 0.000 1.206 15 Y HN 0.231 nan 8.280 nan 0.000 0.615 16 L N 0.418 121.744 121.223 0.171 0.000 2.145 16 L HA 0.205 4.544 4.340 -0.000 0.000 0.201 16 L C 1.202 178.098 176.870 0.042 0.000 1.075 16 L CA 1.264 56.143 54.840 0.065 0.000 0.773 16 L CB -0.361 41.784 42.059 0.142 0.000 0.936 16 L HN 0.249 nan 8.230 nan 0.000 0.451 17 V N 3.737 123.703 119.914 0.088 0.000 2.479 17 V HA 0.070 4.190 4.120 -0.000 0.000 0.284 17 V C -2.065 174.082 176.094 0.087 0.000 0.981 17 V CA -1.201 61.164 62.300 0.109 0.000 1.139 17 V CB -0.264 31.642 31.823 0.137 0.000 0.947 17 V HN 0.052 nan 8.190 nan 0.000 0.468 18 P HA 0.453 nan 4.420 nan 0.000 0.285 18 P C -1.247 176.062 177.300 0.015 0.000 1.280 18 P CA -1.131 61.969 63.100 -0.000 0.000 0.862 18 P CB 0.679 32.346 31.700 -0.055 0.000 1.153 19 K N 1.490 121.894 120.400 0.008 0.000 2.255 19 K HA -0.003 4.317 4.320 -0.000 0.000 0.269 19 K C 0.881 177.495 176.600 0.024 0.000 1.158 19 K CA 0.584 56.897 56.287 0.043 0.000 1.155 19 K CB -1.143 31.364 32.500 0.010 0.000 0.889 19 K HN 0.411 nan 8.250 nan 0.000 0.440 20 H N 2.204 121.265 119.070 -0.015 0.000 1.891 20 H HA 0.195 4.751 4.556 -0.000 0.000 0.317 20 H C -0.301 175.026 175.328 -0.001 0.000 1.932 20 H CA -0.074 55.970 56.048 -0.007 0.000 1.369 20 H CB 0.576 30.340 29.762 0.003 0.000 1.690 20 H HN 0.493 nan 8.280 nan 0.000 0.527 21 E N 0.161 120.463 120.200 0.169 0.000 4.242 21 E HA 0.048 4.398 4.350 -0.000 0.000 0.393 21 E C -1.424 175.231 176.600 0.091 0.000 1.061 21 E CA -0.255 56.202 56.400 0.094 0.000 0.783 21 E CB 1.027 30.768 29.700 0.069 0.000 1.241 21 E HN 0.201 nan 8.360 nan 0.000 0.546 22 V N 3.423 123.376 119.914 0.065 0.000 2.963 22 V HA 0.200 4.320 4.120 -0.000 0.000 0.306 22 V C 0.500 176.626 176.094 0.053 0.000 1.077 22 V CA 0.052 62.383 62.300 0.052 0.000 1.124 22 V CB 0.320 32.159 31.823 0.027 0.000 0.987 22 V HN 0.489 nan 8.190 nan 0.000 0.487 23 L N 2.906 124.160 121.223 0.051 0.000 2.305 23 L HA 0.428 4.768 4.340 -0.000 0.000 0.284 23 L C 0.068 176.957 176.870 0.032 0.000 1.013 23 L CA -0.331 54.540 54.840 0.052 0.000 0.819 23 L CB 1.232 43.332 42.059 0.069 0.000 1.227 23 L HN 0.630 nan 8.230 nan 0.000 0.417 24 N N 2.634 121.348 118.700 0.024 0.000 2.431 24 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 24 N C 1.368 176.886 175.510 0.013 0.000 1.184 24 N CA -0.105 52.951 53.050 0.011 0.000 0.943 24 N CB 1.047 39.538 38.487 0.007 0.000 1.080 24 N HN 0.599 nan 8.380 nan 0.000 0.477 25 I N 1.853 122.422 120.570 -0.000 0.000 2.290 25 I HA -0.377 3.793 4.170 -0.000 0.000 0.253 25 I C 1.172 177.299 176.117 0.017 0.000 1.112 25 I CA 1.283 62.584 61.300 0.003 0.000 1.377 25 I CB -0.017 37.943 38.000 -0.067 0.000 1.060 25 I HN 0.636 nan 8.210 nan 0.000 0.428 26 D N 0.524 120.926 120.400 0.003 0.000 2.133 26 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 26 D C 2.081 178.390 176.300 0.016 0.000 0.997 26 D CA 1.734 55.738 54.000 0.007 0.000 0.840 26 D CB -0.185 40.616 40.800 0.001 0.000 0.947 26 D HN 0.602 nan 8.370 nan 0.000 0.452 27 E N 0.691 120.902 120.200 0.019 0.000 2.046 27 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 27 E C 2.058 178.663 176.600 0.009 0.000 0.982 27 E CA 1.053 57.464 56.400 0.018 0.000 0.800 27 E CB -0.244 29.474 29.700 0.030 0.000 0.756 27 E HN 0.182 nan 8.360 nan 0.000 0.449 28 A N 1.880 124.719 122.820 0.033 0.000 1.848 28 A HA -0.170 4.150 4.320 -0.000 0.000 0.211 28 A C 1.451 179.059 177.584 0.040 0.000 1.225 28 A CA 1.216 53.278 52.037 0.041 0.000 0.637 28 A CB -1.428 17.643 19.000 0.119 0.000 0.867 28 A HN 0.355 nan 8.150 nan 0.000 0.463 29 Y N 1.008 121.264 120.300 -0.072 0.000 2.627 29 Y HA -0.017 4.533 4.550 -0.000 0.000 0.360 29 Y C 1.902 177.763 175.900 -0.065 0.000 1.194 29 Y CA 1.335 59.395 58.100 -0.066 0.000 1.283 29 Y CB -0.230 38.203 38.460 -0.046 0.000 1.229 29 Y HN 0.509 nan 8.280 nan 0.000 0.476 30 K N -0.845 119.563 120.400 0.012 0.000 2.443 30 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 30 K C 1.598 178.154 176.600 -0.073 0.000 1.278 30 K CA 0.455 56.732 56.287 -0.017 0.000 0.925 30 K CB -0.090 32.407 32.500 -0.006 0.000 1.225 30 K HN 0.329 nan 8.250 nan 0.000 0.514 31 I N 2.477 122.965 120.570 -0.137 0.000 2.127 31 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 31 I C 2.279 178.275 176.117 -0.200 0.000 1.075 31 I CA 1.249 62.421 61.300 -0.213 0.000 1.334 31 I CB -0.341 37.394 38.000 -0.442 0.000 1.040 31 I HN 0.072 nan 8.210 nan 0.000 0.405 32 L N 0.407 121.490 121.223 -0.232 0.000 2.064 32 L HA -0.326 4.014 4.340 -0.000 0.000 0.216 32 L C 2.565 179.355 176.870 -0.134 0.000 1.077 32 L CA 1.680 56.393 54.840 -0.212 0.000 0.766 32 L CB -0.816 41.059 42.059 -0.306 0.000 0.890 32 L HN 0.246 nan 8.230 nan 0.000 0.435 33 K N -0.521 119.821 120.400 -0.096 0.000 2.057 33 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 33 K C 2.136 178.708 176.600 -0.047 0.000 1.049 33 K CA 1.526 57.781 56.287 -0.053 0.000 0.931 33 K CB -0.069 32.415 32.500 -0.027 0.000 0.714 33 K HN 0.351 nan 8.250 nan 0.000 0.440 34 E N 0.374 120.542 120.200 -0.052 0.000 2.216 34 E HA 0.016 4.365 4.350 -0.000 0.000 0.192 34 E C 1.547 178.126 176.600 -0.035 0.000 0.973 34 E CA 0.120 56.499 56.400 -0.036 0.000 0.851 34 E CB 0.330 30.014 29.700 -0.026 0.000 0.804 34 E HN 0.193 nan 8.360 nan 0.000 0.477 35 L N 0.638 121.831 121.223 -0.051 0.000 2.650 35 L HA 0.102 4.442 4.340 -0.000 0.000 0.235 35 L C 0.830 177.673 176.870 -0.045 0.000 1.149 35 L CA 0.198 55.013 54.840 -0.041 0.000 0.887 35 L CB -0.379 41.651 42.059 -0.048 0.000 1.021 35 L HN 0.178 nan 8.230 nan 0.000 0.441 36 G N 2.426 111.196 108.800 -0.049 0.000 2.247 36 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 36 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 36 G C -0.262 174.605 174.900 -0.054 0.000 0.861 36 G CA 0.780 45.852 45.100 -0.046 0.000 1.289 36 G HN 0.519 nan 8.290 nan 0.000 0.403 37 I N -3.248 117.275 120.570 -0.079 0.000 3.006 37 I HA 0.834 5.004 4.170 -0.000 0.000 0.306 37 I C -0.094 175.947 176.117 -0.127 0.000 1.250 37 I CA -1.960 59.285 61.300 -0.091 0.000 0.996 37 I CB 1.380 39.322 38.000 -0.096 0.000 1.261 37 I HN 0.082 nan 8.210 nan 0.000 0.442 38 R N 2.706 123.127 120.500 -0.132 0.000 2.652 38 R HA 0.491 4.831 4.340 -0.000 0.000 0.272 38 R C -1.586 174.574 176.300 -0.233 0.000 1.162 38 R CA -1.162 54.837 56.100 -0.168 0.000 1.199 38 R CB 0.203 30.424 30.300 -0.131 0.000 1.166 38 R HN 0.553 nan 8.270 nan 0.000 0.597 39 P HA -0.147 nan 4.420 nan 0.000 0.218 39 P C 0.261 177.241 177.300 -0.534 0.000 1.152 39 P CA 1.282 64.257 63.100 -0.209 0.000 0.826 39 P CB -0.012 31.704 31.700 0.026 0.000 0.790 40 E N 1.532 121.359 120.200 -0.621 0.000 2.284 40 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 40 E C 0.922 176.947 176.600 -0.957 0.000 1.008 40 E CA 0.864 56.715 56.400 -0.914 0.000 0.829 40 E CB -0.772 28.681 29.700 -0.411 0.000 0.744 40 E HN 0.485 nan 8.360 nan 0.000 0.491 41 Q N 0.936 120.401 119.800 -0.559 0.000 2.851 41 Q HA 0.440 4.780 4.340 -0.000 0.000 0.331 41 Q C -0.945 174.932 176.000 -0.205 0.000 0.979 41 Q CA -0.889 54.730 55.803 -0.306 0.000 0.955 41 Q CB 0.490 29.163 28.738 -0.108 0.000 1.298 41 Q HN 0.174 nan 8.270 nan 0.000 0.432 42 L N -3.998 117.059 121.223 -0.276 0.000 2.671 42 L HA 0.658 4.998 4.340 -0.000 0.000 0.259 42 L C -2.420 174.503 176.870 0.088 0.000 1.021 42 L CA -2.589 52.226 54.840 -0.042 0.000 0.871 42 L CB -0.365 41.681 42.059 -0.022 0.000 1.472 42 L HN -0.111 nan 8.230 nan 0.000 0.410 43 P HA -0.277 nan 4.420 nan 0.000 0.232 43 P C -0.198 177.350 177.300 0.414 0.000 1.148 43 P CA 2.442 65.695 63.100 0.254 0.000 0.889 43 P CB -0.075 31.719 31.700 0.156 0.000 0.745 44 W N -3.366 117.992 121.300 0.097 0.000 3.078 44 W HA -0.185 4.475 4.660 -0.000 0.000 0.450 44 W C 0.056 176.662 176.519 0.145 0.000 1.571 44 W CA -0.185 57.246 57.345 0.144 0.000 0.459 44 W CB -1.311 28.196 29.460 0.078 0.000 2.859 44 W HN -0.121 nan 8.180 nan 0.000 0.416 45 I N 2.372 123.194 120.570 0.419 0.000 2.769 45 I HA 0.428 4.598 4.170 -0.000 0.000 0.298 45 I C 0.070 176.348 176.117 0.269 0.000 1.128 45 I CA -0.964 60.507 61.300 0.285 0.000 1.031 45 I CB 1.494 39.619 38.000 0.209 0.000 1.235 45 I HN 0.214 nan 8.210 nan 0.000 0.423 46 R N 4.318 124.932 120.500 0.190 0.000 2.340 46 R HA 0.433 4.773 4.340 -0.000 0.000 0.300 46 R C 0.569 176.934 176.300 0.108 0.000 1.069 46 R CA 0.530 56.718 56.100 0.147 0.000 0.984 46 R CB 1.536 31.896 30.300 0.099 0.000 1.003 46 R HN 0.881 nan 8.270 nan 0.000 0.459 47 A N 2.959 125.837 122.820 0.097 0.000 1.933 47 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 47 A C 2.084 179.693 177.584 0.042 0.000 1.175 47 A CA 1.656 53.729 52.037 0.060 0.000 0.628 47 A CB -0.142 18.890 19.000 0.054 0.000 0.814 47 A HN 0.752 nan 8.150 nan 0.000 0.444 48 S N -0.309 115.418 115.700 0.046 0.000 2.399 48 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 48 S C 0.772 175.389 174.600 0.029 0.000 1.022 48 S CA 0.728 58.948 58.200 0.033 0.000 0.983 48 S CB -0.531 62.688 63.200 0.033 0.000 0.803 48 S HN 0.754 nan 8.310 nan 0.000 0.480 49 D N 1.835 122.258 120.400 0.039 0.000 2.658 49 D HA -0.040 4.600 4.640 -0.000 0.000 0.230 49 D C -1.174 175.131 176.300 0.010 0.000 1.118 49 D CA -0.997 53.023 54.000 0.034 0.000 0.848 49 D CB 0.810 41.643 40.800 0.055 0.000 1.160 49 D HN 0.043 nan 8.370 nan 0.000 0.497 50 P HA -0.253 nan 4.420 nan 0.000 0.217 50 P C 1.340 178.611 177.300 -0.047 0.000 1.162 50 P CA 1.027 64.121 63.100 -0.010 0.000 0.901 50 P CB 0.021 31.723 31.700 0.004 0.000 0.793 51 V N -0.755 119.105 119.914 -0.089 0.000 2.913 51 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 51 V C 2.519 178.488 176.094 -0.207 0.000 1.098 51 V CA 1.785 63.958 62.300 -0.211 0.000 1.121 51 V CB -1.550 30.014 31.823 -0.431 0.000 0.714 51 V HN 0.139 nan 8.190 nan 0.000 0.487 52 A N -0.041 122.716 122.820 -0.105 0.000 1.924 52 A HA 0.020 4.340 4.320 -0.000 0.000 0.211 52 A C 2.316 179.881 177.584 -0.032 0.000 1.198 52 A CA 0.600 52.604 52.037 -0.054 0.000 0.657 52 A CB -0.355 18.645 19.000 -0.001 0.000 0.852 52 A HN 0.347 nan 8.150 nan 0.000 0.454 53 R N -0.067 120.420 120.500 -0.021 0.000 2.328 53 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 53 R C 1.777 178.063 176.300 -0.023 0.000 1.056 53 R CA 0.993 57.084 56.100 -0.014 0.000 1.016 53 R CB -0.135 30.163 30.300 -0.004 0.000 0.872 53 R HN 0.531 nan 8.270 nan 0.000 0.471 54 S N 0.463 116.138 115.700 -0.042 0.000 2.343 54 S HA 0.022 4.492 4.470 -0.000 0.000 0.155 54 S C 0.575 175.149 174.600 -0.044 0.000 1.261 54 S CA -0.429 57.742 58.200 -0.048 0.000 2.081 54 S CB -0.124 63.033 63.200 -0.072 0.000 0.460 54 S HN 0.174 nan 8.310 nan 0.000 0.370 55 I N 3.110 123.645 120.570 -0.058 0.000 3.017 55 I HA -0.105 4.065 4.170 -0.000 0.000 0.310 55 I C 0.366 176.467 176.117 -0.027 0.000 1.220 55 I CA 0.482 61.758 61.300 -0.040 0.000 1.450 55 I CB 0.038 38.013 38.000 -0.042 0.000 1.317 55 I HN 0.396 nan 8.210 nan 0.000 0.570 56 N N 7.486 126.177 118.700 -0.016 0.000 2.950 56 N HA 0.081 4.821 4.740 -0.000 0.000 0.313 56 N C -0.508 174.996 175.510 -0.010 0.000 1.213 56 N CA 0.038 53.081 53.050 -0.012 0.000 1.184 56 N CB -0.087 38.394 38.487 -0.010 0.000 1.454 56 N HN 0.614 nan 8.380 nan 0.000 0.532 57 A N 2.007 124.821 122.820 -0.011 0.000 2.310 57 A HA 0.145 4.465 4.320 -0.000 0.000 0.300 57 A C 0.482 178.055 177.584 -0.018 0.000 1.269 57 A CA -0.437 51.594 52.037 -0.009 0.000 0.909 57 A CB 0.398 19.397 19.000 -0.001 0.000 1.144 57 A HN 0.304 nan 8.150 nan 0.000 0.540 58 K N 3.327 123.712 120.400 -0.025 0.000 2.368 58 K HA 0.212 4.532 4.320 -0.000 0.000 0.282 58 K C -2.522 174.042 176.600 -0.060 0.000 1.035 58 K CA -1.318 54.948 56.287 -0.035 0.000 0.973 58 K CB 0.408 32.886 32.500 -0.036 0.000 0.957 58 K HN 0.370 nan 8.250 nan 0.000 0.474 59 P HA -0.066 nan 4.420 nan 0.000 0.259 59 P C 0.472 177.682 177.300 -0.152 0.000 1.211 59 P CA 0.843 63.890 63.100 -0.088 0.000 0.810 59 P CB 0.483 32.167 31.700 -0.025 0.000 0.815 60 G N 3.310 111.920 108.800 -0.316 0.000 2.909 60 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.198 60 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.198 60 G C -0.154 174.622 174.900 -0.207 0.000 1.124 60 G CA -0.540 44.351 45.100 -0.347 0.000 0.796 60 G HN 0.445 nan 8.290 nan 0.000 0.489 61 D N 3.458 123.796 120.400 -0.104 0.000 2.349 61 D HA 0.284 4.924 4.640 -0.000 0.000 0.266 61 D C 1.430 177.703 176.300 -0.046 0.000 1.293 61 D CA 0.215 54.198 54.000 -0.028 0.000 0.926 61 D CB 0.535 41.321 40.800 -0.023 0.000 1.090 61 D HN 0.641 nan 8.370 nan 0.000 0.502 62 I N 0.047 120.607 120.570 -0.016 0.000 2.945 62 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 62 I C -0.050 176.109 176.117 0.071 0.000 1.093 62 I CA -0.273 61.023 61.300 -0.007 0.000 1.336 62 I CB 0.847 38.848 38.000 0.001 0.000 1.435 62 I HN 0.139 nan 8.210 nan 0.000 0.593 63 I N 3.564 124.208 120.570 0.123 0.000 2.378 63 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 63 I C 0.379 176.629 176.117 0.221 0.000 0.992 63 I CA -0.709 60.683 61.300 0.154 0.000 1.154 63 I CB 1.481 39.571 38.000 0.150 0.000 1.315 63 I HN 0.636 nan 8.210 nan 0.000 0.448 64 R N 7.050 127.671 120.500 0.203 0.000 2.216 64 R HA 0.408 4.748 4.340 -0.000 0.000 0.332 64 R C -1.209 175.059 176.300 -0.054 0.000 1.056 64 R CA -0.445 55.727 56.100 0.121 0.000 0.901 64 R CB 0.378 30.795 30.300 0.195 0.000 1.039 64 R HN 0.491 nan 8.270 nan 0.000 0.456 65 I N 6.826 127.260 120.570 -0.226 0.000 2.307 65 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 65 I C 0.255 176.238 176.117 -0.222 0.000 1.054 65 I CA -0.176 60.978 61.300 -0.245 0.000 1.218 65 I CB 1.272 39.079 38.000 -0.322 0.000 1.398 65 I HN 0.456 nan 8.210 nan 0.000 0.475 66 I N 7.025 127.512 120.570 -0.140 0.000 2.270 66 I HA 0.138 4.308 4.170 -0.000 0.000 0.300 66 I C 0.793 176.851 176.117 -0.097 0.000 1.186 66 I CA -0.179 61.058 61.300 -0.105 0.000 1.431 66 I CB -0.641 37.324 38.000 -0.059 0.000 1.485 66 I HN 0.667 nan 8.210 nan 0.000 0.650 67 R N 5.186 125.618 120.500 -0.114 0.000 2.528 67 R HA 0.537 4.877 4.340 -0.000 0.000 0.271 67 R C -0.377 175.890 176.300 -0.056 0.000 1.056 67 R CA -0.855 55.191 56.100 -0.090 0.000 1.117 67 R CB 1.327 31.565 30.300 -0.104 0.000 1.085 67 R HN 0.239 nan 8.270 nan 0.000 0.530 68 K N 0.783 121.156 120.400 -0.046 0.000 2.098 68 K HA 0.346 4.666 4.320 -0.000 0.000 0.244 68 K C -0.417 176.174 176.600 -0.014 0.000 1.014 68 K CA -0.777 55.493 56.287 -0.029 0.000 0.917 68 K CB 1.499 33.977 32.500 -0.037 0.000 1.072 68 K HN 0.543 nan 8.250 nan 0.000 0.477 69 S N -0.266 115.438 115.700 0.007 0.000 2.579 69 S HA 0.128 4.598 4.470 -0.000 0.000 0.272 69 S C -0.339 174.273 174.600 0.021 0.000 1.141 69 S CA -0.609 57.601 58.200 0.017 0.000 0.843 69 S CB 1.624 64.848 63.200 0.040 0.000 1.122 69 S HN 0.558 nan 8.310 nan 0.000 0.468 70 Q N 1.613 121.422 119.800 0.015 0.000 2.482 70 Q HA 0.344 4.684 4.340 -0.000 0.000 0.209 70 Q C 0.928 176.946 176.000 0.029 0.000 0.961 70 Q CA 0.791 56.603 55.803 0.015 0.000 0.945 70 Q CB -0.030 28.713 28.738 0.007 0.000 1.012 70 Q HN 0.597 nan 8.270 nan 0.000 0.515 71 L N -2.774 118.476 121.223 0.046 0.000 2.840 71 L HA 0.228 4.567 4.340 -0.000 0.000 0.249 71 L C 1.039 177.990 176.870 0.135 0.000 1.119 71 L CA 0.201 55.071 54.840 0.051 0.000 0.930 71 L CB 0.394 42.454 42.059 0.001 0.000 1.295 71 L HN 0.195 nan 8.230 nan 0.000 0.534 72 Y N -1.135 119.155 120.300 -0.016 0.000 3.012 72 Y HA 0.360 4.910 4.550 -0.000 0.000 0.236 72 Y C 1.671 177.561 175.900 -0.016 0.000 1.017 72 Y CA 0.329 58.420 58.100 -0.015 0.000 1.364 72 Y CB 1.647 40.096 38.460 -0.018 0.000 1.491 72 Y HN -0.015 nan 8.280 nan 0.000 0.435 73 G N 0.087 108.949 108.800 0.103 0.000 4.373 73 G HA2 0.006 3.966 3.960 -0.000 0.000 0.195 73 G HA3 0.006 3.966 3.960 -0.000 0.000 0.195 73 G C -0.404 174.499 174.900 0.004 0.000 1.377 73 G CA -0.314 44.791 45.100 0.008 0.000 0.858 73 G HN 0.254 nan 8.290 nan 0.000 0.307 74 E N -1.313 118.890 120.200 0.005 0.000 2.459 74 E HA 0.715 5.065 4.350 -0.000 0.000 0.275 74 E C -1.689 174.953 176.600 0.071 0.000 0.987 74 E CA -0.779 55.627 56.400 0.010 0.000 0.828 74 E CB 3.361 33.045 29.700 -0.027 0.000 1.428 74 E HN 0.208 nan 8.360 nan 0.000 0.457 75 V N 1.557 121.496 119.914 0.042 0.000 2.697 75 V HA 0.176 4.296 4.120 -0.000 0.000 0.300 75 V C -0.566 175.508 176.094 -0.034 0.000 1.115 75 V CA -0.806 61.535 62.300 0.069 0.000 0.912 75 V CB 1.733 33.590 31.823 0.057 0.000 1.024 75 V HN 0.449 nan 8.190 nan 0.000 0.431 76 V N 3.204 123.087 119.914 -0.053 0.000 3.003 76 V HA 0.810 4.929 4.120 -0.000 0.000 0.305 76 V C 0.501 176.405 176.094 -0.316 0.000 1.078 76 V CA 0.203 62.380 62.300 -0.205 0.000 1.083 76 V CB 1.635 33.350 31.823 -0.180 0.000 1.039 76 V HN 0.995 nan 8.190 nan 0.000 0.481 77 S N 1.005 116.334 115.700 -0.617 0.000 2.615 77 S HA 0.738 5.208 4.470 -0.000 0.000 0.268 77 S C -1.987 172.081 174.600 -0.886 0.000 1.146 77 S CA -0.585 57.277 58.200 -0.563 0.000 0.818 77 S CB 1.338 64.395 63.200 -0.238 0.000 1.111 77 S HN 0.517 nan 8.310 nan 0.000 0.465 78 Y N 0.473 120.773 120.300 0.000 0.000 2.638 78 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 78 Y C 0.876 176.793 175.900 0.028 0.000 1.084 78 Y CA -1.066 57.038 58.100 0.007 0.000 1.068 78 Y CB 1.380 39.839 38.460 -0.002 0.000 1.294 78 Y HN 0.594 nan 8.280 nan 0.000 0.480 79 R N -0.770 119.859 120.500 0.216 0.000 3.147 79 R HA 0.372 4.712 4.340 -0.000 0.000 0.139 79 R C -0.681 175.732 176.300 0.188 0.000 0.919 79 R CA -0.424 55.784 56.100 0.179 0.000 0.577 79 R CB 0.171 30.573 30.300 0.170 0.000 0.955 79 R HN 0.848 nan 8.270 nan 0.000 0.377 80 Y N -0.601 119.703 120.300 0.007 0.000 3.004 80 Y HA 0.145 4.695 4.550 -0.000 0.000 0.236 80 Y C -0.988 174.904 175.900 -0.013 0.000 1.097 80 Y CA 0.577 58.625 58.100 -0.087 0.000 1.351 80 Y CB 0.859 39.107 38.460 -0.353 0.000 1.406 80 Y HN 0.171 nan 8.280 nan 0.000 0.460 81 V N 2.866 122.821 119.914 0.069 0.000 3.456 81 V HA -0.189 3.931 4.120 -0.000 0.000 0.495 81 V C -0.643 175.530 176.094 0.132 0.000 0.682 81 V CA 0.083 62.412 62.300 0.048 0.000 2.042 81 V CB -1.631 30.150 31.823 -0.070 0.000 2.479 81 V HN 0.344 nan 8.190 nan 0.000 0.506 82 I N 0.000 120.724 120.570 0.257 0.000 0.000 82 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 82 I CA 0.000 61.466 61.300 0.276 0.000 0.000 82 I CB 0.000 38.260 38.000 0.433 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000