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 1xpp_1_B DATA FIRST_RESID 8 DATA SEQUENCE ESSLRVISKE KNSITVEMIN YDNTLLRTLV EEILKDDQVD EARYYIKHPV DATA SEQUENCE IDNPQIYVRV KSGKPQSAIK RAVRKLSKLY EDLGTQFQKE FQRYESDH 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.493 176.600 -0.179 0.000 1.382 8 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 8 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 9 S N 0.468 115.999 115.700 -0.282 0.000 2.632 9 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 9 S C 0.137 174.559 174.600 -0.296 0.000 1.260 9 S CA -0.279 57.609 58.200 -0.519 0.000 1.010 9 S CB 1.326 63.839 63.200 -1.145 0.000 0.965 9 S HN 0.612 nan 8.310 nan 0.000 0.534 10 S N 0.417 115.997 115.700 -0.200 0.000 2.596 10 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 10 S C -1.202 173.520 174.600 0.203 0.000 1.155 10 S CA -1.029 57.189 58.200 0.029 0.000 0.827 10 S CB 0.696 63.901 63.200 0.009 0.000 1.130 10 S HN 1.466 nan 8.310 nan 0.000 0.467 11 L N -1.660 119.672 121.223 0.182 0.000 2.409 11 L HA 0.964 5.304 4.340 -0.000 0.000 0.255 11 L C -0.958 175.969 176.870 0.095 0.000 1.027 11 L CA -0.977 53.963 54.840 0.167 0.000 0.834 11 L CB 1.768 43.924 42.059 0.161 0.000 1.426 11 L HN 1.032 nan 8.230 nan 0.000 0.411 12 R N 0.215 120.762 120.500 0.078 0.000 2.536 12 R HA 0.580 4.919 4.340 -0.000 0.000 0.269 12 R C -1.779 174.552 176.300 0.051 0.000 1.113 12 R CA -0.698 55.435 56.100 0.056 0.000 0.948 12 R CB 1.087 31.416 30.300 0.049 0.000 1.237 12 R HN 0.475 nan 8.270 nan 0.000 0.441 13 V N 4.870 124.810 119.914 0.043 0.000 2.479 13 V HA 0.080 4.200 4.120 -0.000 0.000 0.281 13 V C 1.671 177.788 176.094 0.040 0.000 1.031 13 V CA 0.162 62.487 62.300 0.041 0.000 1.038 13 V CB 0.487 32.331 31.823 0.034 0.000 0.981 13 V HN 0.822 nan 8.190 nan 0.000 0.478 14 I N 1.596 122.192 120.570 0.044 0.000 4.227 14 I HA 0.495 4.665 4.170 -0.000 0.000 0.334 14 I C 0.556 176.693 176.117 0.033 0.000 1.341 14 I CA 0.195 61.516 61.300 0.035 0.000 1.123 14 I CB 0.821 38.840 38.000 0.032 0.000 1.097 14 I HN 0.514 nan 8.210 nan 0.000 0.399 15 S N 1.200 116.928 115.700 0.046 0.000 2.537 15 S HA 0.660 5.130 4.470 -0.000 0.000 0.271 15 S C -1.555 173.083 174.600 0.063 0.000 1.148 15 S CA -0.608 57.621 58.200 0.048 0.000 0.868 15 S CB 1.710 64.938 63.200 0.047 0.000 1.115 15 S HN 0.292 nan 8.310 nan 0.000 0.461 16 K N 2.506 122.939 120.400 0.054 0.000 2.651 16 K HA 0.599 4.919 4.320 -0.000 0.000 0.259 16 K C -1.349 175.279 176.600 0.047 0.000 1.017 16 K CA -0.097 56.220 56.287 0.050 0.000 0.897 16 K CB 1.350 33.870 32.500 0.034 0.000 1.262 16 K HN 0.575 nan 8.250 nan 0.000 0.460 17 E N 1.796 122.031 120.200 0.058 0.000 2.334 17 E HA 0.399 4.749 4.350 -0.000 0.000 0.256 17 E C 0.225 176.849 176.600 0.039 0.000 0.958 17 E CA -0.677 55.754 56.400 0.051 0.000 0.821 17 E CB 0.947 30.690 29.700 0.071 0.000 1.269 17 E HN 0.518 nan 8.360 nan 0.000 0.413 18 K N 0.463 120.883 120.400 0.033 0.000 2.005 18 K HA -0.235 4.085 4.320 -0.000 0.000 0.229 18 K C 0.411 177.021 176.600 0.016 0.000 1.050 18 K CA 1.784 58.084 56.287 0.023 0.000 0.994 18 K CB -0.387 32.126 32.500 0.022 0.000 0.736 18 K HN 0.218 nan 8.250 nan 0.000 0.448 19 N N 1.005 119.715 118.700 0.018 0.000 2.328 19 N HA 0.084 4.824 4.740 -0.000 0.000 0.247 19 N C -0.716 174.782 175.510 -0.020 0.000 1.165 19 N CA 0.174 53.223 53.050 -0.001 0.000 0.873 19 N CB 1.086 39.572 38.487 -0.001 0.000 1.125 19 N HN 0.415 nan 8.380 nan 0.000 0.513 20 S N -0.721 114.978 115.700 -0.002 0.000 2.596 20 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 20 S C -0.880 173.727 174.600 0.012 0.000 1.155 20 S CA -0.790 57.391 58.200 -0.032 0.000 0.827 20 S CB 2.362 65.595 63.200 0.054 0.000 1.130 20 S HN 0.067 nan 8.310 nan 0.000 0.467 21 I N 0.600 121.162 120.570 -0.013 0.000 2.841 21 I HA 0.617 4.787 4.170 -0.000 0.000 0.298 21 I C -1.620 174.571 176.117 0.124 0.000 1.304 21 I CA -0.242 61.089 61.300 0.051 0.000 1.019 21 I CB 2.416 40.422 38.000 0.011 0.000 1.282 21 I HN 0.889 nan 8.210 nan 0.000 0.432 22 T N 5.344 119.991 114.554 0.154 0.000 2.848 22 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 22 T C -1.070 173.696 174.700 0.110 0.000 0.995 22 T CA -0.472 61.737 62.100 0.182 0.000 0.970 22 T CB 1.864 70.839 68.868 0.180 0.000 0.976 22 T HN 0.235 nan 8.240 nan 0.000 0.441 23 V N 2.575 122.554 119.914 0.108 0.000 2.540 23 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 23 V C 0.058 176.206 176.094 0.089 0.000 1.035 23 V CA -0.975 61.372 62.300 0.078 0.000 0.873 23 V CB 1.845 33.698 31.823 0.051 0.000 0.992 23 V HN 0.892 nan 8.190 nan 0.000 0.428 24 E N 4.360 124.608 120.200 0.080 0.000 2.289 24 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 24 E C -0.922 175.745 176.600 0.111 0.000 1.032 24 E CA -0.370 56.084 56.400 0.089 0.000 0.854 24 E CB 0.876 30.619 29.700 0.072 0.000 1.046 24 E HN 0.613 nan 8.360 nan 0.000 0.409 25 M N 5.581 125.262 119.600 0.135 0.000 2.134 25 M HA 0.388 4.868 4.480 -0.000 0.000 0.310 25 M C -0.930 175.554 176.300 0.306 0.000 0.966 25 M CA -0.473 54.963 55.300 0.225 0.000 0.922 25 M CB 1.396 34.023 32.600 0.046 0.000 1.537 25 M HN 0.402 nan 8.290 nan 0.000 0.424 26 I N 3.380 124.132 120.570 0.305 0.000 2.362 26 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 26 I C 0.492 176.577 176.117 -0.053 0.000 0.994 26 I CA -0.383 60.985 61.300 0.112 0.000 1.158 26 I CB 1.362 39.392 38.000 0.050 0.000 1.315 26 I HN 0.831 nan 8.210 nan 0.000 0.451 27 N N 3.636 122.315 118.700 -0.035 0.000 2.850 27 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 27 N C -0.930 174.459 175.510 -0.202 0.000 1.060 27 N CA 0.900 53.876 53.050 -0.124 0.000 0.825 27 N CB -1.281 37.106 38.487 -0.167 0.000 1.132 27 N HN 0.527 nan 8.380 nan 0.000 0.564 28 Y N 0.852 121.145 120.300 -0.011 0.000 2.316 28 Y HA 0.263 4.813 4.550 -0.000 0.000 0.324 28 Y C 1.260 177.142 175.900 -0.029 0.000 1.267 28 Y CA -0.383 57.705 58.100 -0.020 0.000 1.311 28 Y CB 0.474 38.924 38.460 -0.017 0.000 1.267 28 Y HN 0.014 nan 8.280 nan 0.000 0.516 29 D N 1.450 121.932 120.400 0.137 0.000 2.390 29 D HA -0.070 4.570 4.640 -0.000 0.000 0.249 29 D C 0.364 176.685 176.300 0.035 0.000 1.144 29 D CA 0.001 54.034 54.000 0.054 0.000 0.880 29 D CB 0.780 41.594 40.800 0.023 0.000 1.182 29 D HN 0.613 nan 8.370 nan 0.000 0.451 30 N N 2.173 120.869 118.700 -0.007 0.000 2.192 30 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 30 N C 1.568 177.008 175.510 -0.117 0.000 1.013 30 N CA 1.081 54.091 53.050 -0.067 0.000 0.863 30 N CB -0.311 38.129 38.487 -0.078 0.000 0.990 30 N HN 0.468 nan 8.380 nan 0.000 0.430 31 T N 1.981 116.491 114.554 -0.074 0.000 2.720 31 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 31 T C 2.043 176.702 174.700 -0.068 0.000 1.037 31 T CA 0.671 62.728 62.100 -0.071 0.000 1.144 31 T CB -0.322 68.527 68.868 -0.032 0.000 0.864 31 T HN 0.222 nan 8.240 nan 0.000 0.444 32 L N 0.621 121.818 121.223 -0.043 0.000 2.012 32 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 32 L C 2.211 179.025 176.870 -0.094 0.000 1.073 32 L CA 1.478 56.293 54.840 -0.041 0.000 0.748 32 L CB -0.349 41.713 42.059 0.004 0.000 0.891 32 L HN 0.261 nan 8.230 nan 0.000 0.431 33 L N -0.678 120.467 121.223 -0.130 0.000 2.046 33 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 33 L C 2.818 179.558 176.870 -0.217 0.000 1.077 33 L CA 1.409 56.149 54.840 -0.167 0.000 0.747 33 L CB -0.696 41.270 42.059 -0.156 0.000 0.896 33 L HN 0.245 nan 8.230 nan 0.000 0.432 34 R N -0.572 119.720 120.500 -0.346 0.000 2.092 34 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 34 R C 2.320 178.559 176.300 -0.102 0.000 1.119 34 R CA 1.717 57.588 56.100 -0.382 0.000 0.970 34 R CB -0.664 29.368 30.300 -0.447 0.000 0.864 34 R HN 0.319 nan 8.270 nan 0.000 0.440 35 T N 1.905 116.418 114.554 -0.067 0.000 2.777 35 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 35 T C 1.730 176.435 174.700 0.008 0.000 1.040 35 T CA 0.949 63.049 62.100 -0.001 0.000 1.141 35 T CB -0.194 68.698 68.868 0.040 0.000 0.868 35 T HN 0.059 nan 8.240 nan 0.000 0.444 36 L N 1.392 122.607 121.223 -0.013 0.000 2.012 36 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 36 L C 2.419 179.294 176.870 0.009 0.000 1.073 36 L CA 1.590 56.424 54.840 -0.010 0.000 0.748 36 L CB -0.820 41.211 42.059 -0.047 0.000 0.891 36 L HN 0.077 nan 8.230 nan 0.000 0.431 37 V N -0.178 119.757 119.914 0.036 0.000 2.358 37 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 37 V C 2.589 178.718 176.094 0.058 0.000 1.047 37 V CA 1.859 64.204 62.300 0.075 0.000 1.035 37 V CB -0.661 31.285 31.823 0.204 0.000 0.658 37 V HN 0.617 nan 8.190 nan 0.000 0.452 38 E N 0.165 120.401 120.200 0.061 0.000 2.085 38 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 38 E C 2.165 178.776 176.600 0.018 0.000 0.994 38 E CA 1.858 58.283 56.400 0.042 0.000 0.801 38 E CB -0.009 29.713 29.700 0.038 0.000 0.743 38 E HN 0.641 nan 8.360 nan 0.000 0.453 39 E N 0.542 120.749 120.200 0.013 0.000 2.072 39 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 39 E C 1.982 178.580 176.600 -0.003 0.000 0.985 39 E CA 1.171 57.571 56.400 0.001 0.000 0.801 39 E CB -0.193 29.509 29.700 0.002 0.000 0.750 39 E HN 0.380 nan 8.360 nan 0.000 0.452 40 I N 0.280 120.848 120.570 -0.003 0.000 2.361 40 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 40 I C 2.025 178.133 176.117 -0.015 0.000 1.133 40 I CA 0.798 62.090 61.300 -0.013 0.000 1.413 40 I CB -0.188 37.801 38.000 -0.018 0.000 1.073 40 I HN 0.152 nan 8.210 nan 0.000 0.424 41 L N 0.396 121.615 121.223 -0.008 0.000 2.362 41 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 41 L C 2.200 179.064 176.870 -0.010 0.000 1.134 41 L CA 1.055 55.889 54.840 -0.010 0.000 0.807 41 L CB -0.418 41.639 42.059 -0.002 0.000 0.927 41 L HN 0.199 nan 8.230 nan 0.000 0.447 42 K N -0.750 119.644 120.400 -0.010 0.000 2.366 42 K HA -0.062 4.258 4.320 -0.000 0.000 0.198 42 K C 0.518 177.110 176.600 -0.014 0.000 1.044 42 K CA 0.142 56.422 56.287 -0.012 0.000 0.973 42 K CB -0.036 32.456 32.500 -0.013 0.000 0.767 42 K HN 0.112 nan 8.250 nan 0.000 0.475 43 D N 1.909 122.299 120.400 -0.016 0.000 2.343 43 D HA -0.051 4.589 4.640 -0.000 0.000 0.255 43 D C 0.282 176.572 176.300 -0.017 0.000 1.187 43 D CA -0.180 53.810 54.000 -0.017 0.000 0.875 43 D CB 1.156 41.943 40.800 -0.020 0.000 1.136 43 D HN 0.118 nan 8.370 nan 0.000 0.469 44 D N 2.280 122.671 120.400 -0.015 0.000 2.348 44 D HA -0.175 4.465 4.640 -0.000 0.000 0.216 44 D C 1.044 177.335 176.300 -0.015 0.000 0.970 44 D CA 0.971 54.963 54.000 -0.014 0.000 0.889 44 D CB -0.162 40.631 40.800 -0.012 0.000 0.912 44 D HN 0.494 nan 8.370 nan 0.000 0.524 45 Q N -0.012 119.777 119.800 -0.017 0.000 2.425 45 Q HA 0.127 4.467 4.340 -0.000 0.000 0.204 45 Q C 0.030 176.014 176.000 -0.026 0.000 0.933 45 Q CA 0.113 55.905 55.803 -0.019 0.000 0.939 45 Q CB 0.980 29.707 28.738 -0.019 0.000 1.044 45 Q HN 0.202 nan 8.270 nan 0.000 0.513 46 V N 1.762 121.658 119.914 -0.029 0.000 2.465 46 V HA -0.009 4.111 4.120 -0.000 0.000 0.279 46 V C 0.823 176.898 176.094 -0.033 0.000 1.045 46 V CA 0.085 62.361 62.300 -0.040 0.000 0.938 46 V CB 1.545 33.342 31.823 -0.043 0.000 0.986 46 V HN 0.167 nan 8.190 nan 0.000 0.467 47 D N 2.994 123.371 120.400 -0.038 0.000 2.269 47 D HA 0.084 4.724 4.640 -0.000 0.000 0.220 47 D C 0.506 176.797 176.300 -0.016 0.000 0.962 47 D CA 0.740 54.728 54.000 -0.021 0.000 0.884 47 D CB 0.855 41.647 40.800 -0.014 0.000 1.023 47 D HN 0.696 nan 8.370 nan 0.000 0.484 48 E N -1.036 119.139 120.200 -0.041 0.000 2.343 48 E HA 0.608 4.958 4.350 -0.000 0.000 0.278 48 E C -1.829 174.721 176.600 -0.082 0.000 0.910 48 E CA -0.717 55.671 56.400 -0.019 0.000 0.757 48 E CB 2.485 32.232 29.700 0.078 0.000 1.218 48 E HN 0.042 nan 8.360 nan 0.000 0.435 49 A N 3.909 126.705 122.820 -0.040 0.000 2.429 49 A HA 0.684 5.004 4.320 -0.000 0.000 0.289 49 A C -1.231 176.331 177.584 -0.037 0.000 1.043 49 A CA -0.771 51.237 52.037 -0.049 0.000 0.722 49 A CB 1.216 20.189 19.000 -0.044 0.000 1.243 49 A HN 0.443 nan 8.150 nan 0.000 0.415 50 R N 1.289 121.773 120.500 -0.027 0.000 2.673 50 R HA 0.527 4.867 4.340 -0.000 0.000 0.281 50 R C -1.588 174.549 176.300 -0.270 0.000 0.991 50 R CA -0.482 55.465 56.100 -0.255 0.000 0.896 50 R CB 1.895 31.980 30.300 -0.359 0.000 1.201 50 R HN 0.833 nan 8.270 nan 0.000 0.457 51 Y N -0.646 119.454 120.300 -0.335 0.000 2.457 51 Y HA 0.653 5.203 4.550 -0.000 0.000 0.333 51 Y C -1.040 174.567 175.900 -0.488 0.000 1.119 51 Y CA -1.342 56.600 58.100 -0.262 0.000 1.143 51 Y CB 0.968 39.365 38.460 -0.105 0.000 1.230 51 Y HN 0.405 nan 8.280 nan 0.000 0.469 52 Y N 3.446 123.882 120.300 0.227 0.000 2.332 52 Y HA 0.555 5.105 4.550 0.000 0.000 0.326 52 Y C -0.124 175.875 175.900 0.164 0.000 0.978 52 Y CA -0.722 57.467 58.100 0.149 0.000 1.205 52 Y CB 1.206 39.713 38.460 0.078 0.000 1.131 52 Y HN 0.646 nan 8.280 nan 0.000 0.462 53 I N 0.718 121.449 120.570 0.268 0.000 3.738 53 I HA 0.054 4.224 4.170 -0.000 0.000 0.250 53 I C 1.676 177.814 176.117 0.034 0.000 1.117 53 I CA -0.120 61.266 61.300 0.143 0.000 1.624 53 I CB 0.268 38.332 38.000 0.108 0.000 1.637 53 I HN 0.367 nan 8.210 nan 0.000 0.431 54 K N 0.501 120.852 120.400 -0.081 0.000 2.228 54 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 54 K C -0.123 176.152 176.600 -0.542 0.000 1.051 54 K CA 0.893 56.962 56.287 -0.364 0.000 0.960 54 K CB 0.155 32.322 32.500 -0.554 0.000 0.743 54 K HN 0.357 nan 8.250 nan 0.000 0.458 55 H N -0.147 119.000 119.070 0.128 0.000 2.771 55 H HA 0.260 4.816 4.556 -0.000 0.000 0.361 55 H C -2.319 173.125 175.328 0.193 0.000 1.108 55 H CA -2.232 53.888 56.048 0.119 0.000 1.201 55 H CB 1.814 31.631 29.762 0.092 0.000 1.681 55 H HN -0.045 nan 8.280 nan 0.000 0.534 56 P HA 0.090 nan 4.420 nan 0.000 0.318 56 P C -0.102 177.260 177.300 0.104 0.000 1.309 56 P CA -0.606 62.588 63.100 0.156 0.000 0.736 56 P CB 0.931 32.665 31.700 0.058 0.000 1.440 57 V N 1.631 121.586 119.914 0.068 0.000 2.397 57 V HA 0.140 4.260 4.120 -0.000 0.000 0.262 57 V C 0.675 176.783 176.094 0.022 0.000 1.047 57 V CA 0.346 62.672 62.300 0.043 0.000 1.003 57 V CB -1.215 30.630 31.823 0.036 0.000 1.037 57 V HN 0.277 nan 8.190 nan 0.000 0.480 58 I N 0.203 120.788 120.570 0.026 0.000 2.969 58 I HA 0.629 4.799 4.170 -0.000 0.000 0.307 58 I C 0.341 176.472 176.117 0.023 0.000 1.149 58 I CA -0.889 60.421 61.300 0.017 0.000 1.008 58 I CB 2.237 40.247 38.000 0.018 0.000 1.232 58 I HN 0.170 nan 8.210 nan 0.000 0.435 59 D N 1.714 122.125 120.400 0.019 0.000 2.117 59 D HA 0.002 4.642 4.640 -0.000 0.000 0.198 59 D C 0.018 176.336 176.300 0.029 0.000 0.982 59 D CA 1.657 55.669 54.000 0.020 0.000 0.828 59 D CB 0.080 40.890 40.800 0.016 0.000 0.967 59 D HN 0.522 nan 8.370 nan 0.000 0.464 60 N N -0.480 118.244 118.700 0.041 0.000 2.329 60 N HA 0.294 5.033 4.740 -0.000 0.000 0.282 60 N C -2.771 172.788 175.510 0.081 0.000 1.198 60 N CA -1.219 51.866 53.050 0.058 0.000 0.790 60 N CB 2.442 40.966 38.487 0.061 0.000 1.579 60 N HN -0.248 nan 8.380 nan 0.000 0.475 61 P HA 0.052 nan 4.420 nan 0.000 0.267 61 P C -0.815 176.575 177.300 0.150 0.000 1.201 61 P CA 0.417 63.598 63.100 0.136 0.000 0.775 61 P CB 0.611 32.387 31.700 0.126 0.000 0.854 62 Q N 0.887 120.815 119.800 0.214 0.000 2.397 62 Q HA 0.639 4.979 4.340 -0.000 0.000 0.275 62 Q C -0.569 175.629 176.000 0.329 0.000 1.090 62 Q CA -0.895 55.044 55.803 0.227 0.000 0.809 62 Q CB 2.244 31.089 28.738 0.178 0.000 1.362 62 Q HN 0.419 nan 8.270 nan 0.000 0.431 63 I N -1.591 119.129 120.570 0.251 0.000 2.603 63 I HA 0.665 4.835 4.170 -0.000 0.000 0.300 63 I C -1.455 174.847 176.117 0.309 0.000 1.017 63 I CA -1.070 60.384 61.300 0.257 0.000 1.098 63 I CB 1.475 39.551 38.000 0.127 0.000 1.279 63 I HN 0.597 nan 8.210 nan 0.000 0.437 64 Y N 5.331 125.745 120.300 0.191 0.000 2.391 64 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 64 Y C -1.689 174.263 175.900 0.087 0.000 0.965 64 Y CA -0.989 57.207 58.100 0.161 0.000 1.067 64 Y CB 1.902 40.529 38.460 0.279 0.000 1.199 64 Y HN 0.499 nan 8.280 nan 0.000 0.450 65 V N 7.187 126.742 119.914 -0.598 0.000 2.623 65 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 65 V C -0.877 174.809 176.094 -0.680 0.000 1.054 65 V CA -0.942 61.049 62.300 -0.516 0.000 0.882 65 V CB 1.835 33.532 31.823 -0.210 0.000 1.002 65 V HN 0.774 nan 8.190 nan 0.000 0.424 66 R N 3.285 123.447 120.500 -0.564 0.000 2.494 66 R HA 0.819 5.159 4.340 -0.000 0.000 0.305 66 R C -0.972 175.241 176.300 -0.145 0.000 0.959 66 R CA -0.454 55.467 56.100 -0.298 0.000 0.864 66 R CB 2.018 32.210 30.300 -0.180 0.000 1.159 66 R HN 0.701 nan 8.270 nan 0.000 0.446 67 V N 1.303 121.162 119.914 -0.091 0.000 2.732 67 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 67 V C 0.597 176.672 176.094 -0.031 0.000 1.053 67 V CA -0.741 61.526 62.300 -0.056 0.000 0.957 67 V CB 2.028 33.823 31.823 -0.048 0.000 1.018 67 V HN 0.841 nan 8.190 nan 0.000 0.452 68 K N 1.699 122.085 120.400 -0.023 0.000 2.116 68 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 68 K C 0.671 177.264 176.600 -0.011 0.000 1.052 68 K CA 1.493 57.773 56.287 -0.012 0.000 0.952 68 K CB 0.024 32.518 32.500 -0.011 0.000 0.729 68 K HN 0.984 nan 8.250 nan 0.000 0.446 69 S N -1.329 114.363 115.700 -0.014 0.000 2.607 69 S HA 0.684 5.154 4.470 -0.000 0.000 0.273 69 S C 0.138 174.730 174.600 -0.014 0.000 1.148 69 S CA -0.643 57.551 58.200 -0.011 0.000 0.833 69 S CB 1.824 65.018 63.200 -0.009 0.000 1.130 69 S HN 0.423 nan 8.310 nan 0.000 0.470 70 G N 1.286 110.079 108.800 -0.011 0.000 2.601 70 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.252 70 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.252 70 G C -1.046 173.847 174.900 -0.013 0.000 1.294 70 G CA -0.144 44.949 45.100 -0.011 0.000 0.912 70 G HN 0.922 nan 8.290 nan 0.000 0.574 71 K N 1.527 121.918 120.400 -0.014 0.000 2.164 71 K HA 0.460 4.780 4.320 -0.000 0.000 0.258 71 K C -1.438 175.148 176.600 -0.024 0.000 0.951 71 K CA -1.441 54.837 56.287 -0.015 0.000 0.844 71 K CB 2.760 35.255 32.500 -0.009 0.000 1.099 71 K HN 0.260 nan 8.250 nan 0.000 0.435 72 P HA -0.234 nan 4.420 nan 0.000 0.217 72 P C 1.009 178.288 177.300 -0.036 0.000 1.151 72 P CA 1.335 64.407 63.100 -0.047 0.000 0.828 72 P CB 0.266 31.928 31.700 -0.062 0.000 0.788 73 Q N 0.416 120.203 119.800 -0.021 0.000 2.181 73 Q HA -0.098 4.242 4.340 -0.000 0.000 0.205 73 Q C 1.897 177.889 176.000 -0.014 0.000 0.980 73 Q CA 1.772 57.567 55.803 -0.013 0.000 0.862 73 Q CB -1.643 27.092 28.738 -0.004 0.000 0.905 73 Q HN 0.170 nan 8.270 nan 0.000 0.429 74 S N 1.769 117.460 115.700 -0.014 0.000 2.383 74 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 74 S C 2.171 176.761 174.600 -0.017 0.000 1.026 74 S CA 1.114 59.307 58.200 -0.013 0.000 0.981 74 S CB -0.356 62.837 63.200 -0.011 0.000 0.818 74 S HN 0.642 nan 8.310 nan 0.000 0.472 75 A N 1.663 124.469 122.820 -0.024 0.000 1.902 75 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 75 A C 2.068 179.637 177.584 -0.025 0.000 1.181 75 A CA 1.197 53.217 52.037 -0.028 0.000 0.623 75 A CB -0.727 18.249 19.000 -0.041 0.000 0.818 75 A HN 0.477 nan 8.150 nan 0.000 0.443 76 I N -0.534 120.020 120.570 -0.026 0.000 2.179 76 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 76 I C 2.562 178.670 176.117 -0.015 0.000 1.088 76 I CA 1.932 63.219 61.300 -0.023 0.000 1.357 76 I CB -0.302 37.685 38.000 -0.023 0.000 1.051 76 I HN 0.391 nan 8.210 nan 0.000 0.409 77 K N 1.279 121.673 120.400 -0.011 0.000 2.032 77 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 77 K C 2.340 178.938 176.600 -0.004 0.000 1.048 77 K CA 1.560 57.843 56.287 -0.005 0.000 0.927 77 K CB -0.077 32.421 32.500 -0.003 0.000 0.712 77 K HN 0.187 nan 8.250 nan 0.000 0.441 78 R N -0.145 120.350 120.500 -0.008 0.000 2.103 78 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 78 R C 2.381 178.677 176.300 -0.006 0.000 1.142 78 R CA 1.498 57.594 56.100 -0.007 0.000 0.960 78 R CB -0.393 29.900 30.300 -0.011 0.000 0.858 78 R HN 0.299 nan 8.270 nan 0.000 0.439 79 A N 0.462 123.277 122.820 -0.007 0.000 1.897 79 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 79 A C 2.359 179.946 177.584 0.005 0.000 1.181 79 A CA 1.062 53.096 52.037 -0.005 0.000 0.620 79 A CB -0.341 18.654 19.000 -0.008 0.000 0.821 79 A HN 0.107 nan 8.150 nan 0.000 0.443 80 V N 0.472 120.388 119.914 0.004 0.000 2.358 80 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 80 V C 2.692 178.801 176.094 0.025 0.000 1.047 80 V CA 1.934 64.242 62.300 0.014 0.000 1.035 80 V CB -0.786 31.040 31.823 0.006 0.000 0.658 80 V HN 0.454 nan 8.190 nan 0.000 0.452 81 R N 0.375 120.884 120.500 0.016 0.000 2.092 81 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 81 R C 2.237 178.547 176.300 0.017 0.000 1.119 81 R CA 1.063 57.173 56.100 0.018 0.000 0.970 81 R CB -0.527 29.779 30.300 0.010 0.000 0.864 81 R HN 0.519 nan 8.270 nan 0.000 0.440 82 K N 0.641 121.046 120.400 0.008 0.000 2.057 82 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 82 K C 2.282 178.882 176.600 0.000 0.000 1.049 82 K CA 1.052 57.337 56.287 -0.004 0.000 0.931 82 K CB -0.197 32.295 32.500 -0.014 0.000 0.714 82 K HN 0.091 nan 8.250 nan 0.000 0.440 83 L N 0.655 121.894 121.223 0.027 0.000 2.046 83 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 83 L C 2.444 179.408 176.870 0.156 0.000 1.077 83 L CA 1.053 55.938 54.840 0.076 0.000 0.747 83 L CB -0.373 41.763 42.059 0.128 0.000 0.896 83 L HN 0.113 nan 8.230 nan 0.000 0.432 84 S N -0.337 115.437 115.700 0.122 0.000 2.359 84 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 84 S C 1.973 176.635 174.600 0.103 0.000 1.035 84 S CA 1.663 59.939 58.200 0.126 0.000 1.018 84 S CB -0.202 63.041 63.200 0.072 0.000 0.876 84 S HN 0.334 nan 8.310 nan 0.000 0.448 85 K N 0.995 121.424 120.400 0.049 0.000 2.057 85 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 85 K C 2.053 178.647 176.600 -0.009 0.000 1.049 85 K CA 0.983 57.281 56.287 0.018 0.000 0.931 85 K CB -0.257 32.242 32.500 -0.003 0.000 0.714 85 K HN 0.268 nan 8.250 nan 0.000 0.440 86 L N -0.022 121.166 121.223 -0.058 0.000 2.012 86 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 86 L C 2.269 179.028 176.870 -0.185 0.000 1.073 86 L CA 1.582 56.316 54.840 -0.176 0.000 0.748 86 L CB -0.466 41.402 42.059 -0.319 0.000 0.891 86 L HN 0.264 nan 8.230 nan 0.000 0.431 87 Y N -0.332 119.975 120.300 0.011 0.000 2.314 87 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 87 Y C 2.561 178.479 175.900 0.031 0.000 1.129 87 Y CA 0.844 58.961 58.100 0.028 0.000 1.201 87 Y CB -0.060 38.419 38.460 0.030 0.000 0.999 87 Y HN 0.178 nan 8.280 nan 0.000 0.541 88 E N 0.167 120.459 120.200 0.155 0.000 2.051 88 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 88 E C 1.490 178.123 176.600 0.055 0.000 0.991 88 E CA 1.423 57.880 56.400 0.095 0.000 0.799 88 E CB -0.081 29.659 29.700 0.066 0.000 0.748 88 E HN 0.425 nan 8.360 nan 0.000 0.449 89 D N 0.578 120.988 120.400 0.018 0.000 2.144 89 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 89 D C 1.932 178.209 176.300 -0.038 0.000 0.978 89 D CA 0.488 54.475 54.000 -0.021 0.000 0.833 89 D CB -0.244 40.527 40.800 -0.048 0.000 0.961 89 D HN 0.045 nan 8.370 nan 0.000 0.470 90 L N 1.000 122.208 121.223 -0.025 0.000 2.013 90 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 90 L C 2.177 179.090 176.870 0.073 0.000 1.073 90 L CA 2.266 57.089 54.840 -0.029 0.000 0.753 90 L CB -1.018 41.077 42.059 0.060 0.000 0.890 90 L HN 0.078 nan 8.230 nan 0.000 0.432 91 G N -2.090 106.803 108.800 0.155 0.000 2.418 91 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 91 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 91 G C 1.439 176.392 174.900 0.088 0.000 1.158 91 G CA 1.199 46.405 45.100 0.175 0.000 0.771 91 G HN 0.448 nan 8.290 nan 0.000 0.545 92 T N 0.878 115.450 114.554 0.031 0.000 2.684 92 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 92 T C 2.443 177.109 174.700 -0.056 0.000 1.036 92 T CA 1.632 63.728 62.100 -0.006 0.000 1.148 92 T CB -0.232 68.628 68.868 -0.014 0.000 0.863 92 T HN 0.354 nan 8.240 nan 0.000 0.436 93 Q N -0.364 119.370 119.800 -0.110 0.000 2.046 93 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 93 Q C 2.179 177.996 176.000 -0.306 0.000 0.975 93 Q CA 1.221 56.900 55.803 -0.207 0.000 0.836 93 Q CB -0.327 28.243 28.738 -0.279 0.000 0.896 93 Q HN 0.452 nan 8.270 nan 0.000 0.428 94 F N 1.524 121.256 119.950 -0.362 0.000 2.126 94 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 94 F C 2.556 177.781 175.800 -0.959 0.000 1.096 94 F CA 1.229 58.754 58.000 -0.792 0.000 1.255 94 F CB -0.299 38.385 39.000 -0.526 0.000 0.997 94 F HN 0.083 nan 8.300 nan 0.000 0.479 95 Q N 0.165 119.866 119.800 -0.165 0.000 2.079 95 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 95 Q C 2.307 178.294 176.000 -0.021 0.000 0.974 95 Q CA 1.284 57.075 55.803 -0.020 0.000 0.840 95 Q CB -0.580 28.187 28.738 0.049 0.000 0.898 95 Q HN 0.402 nan 8.270 nan 0.000 0.430 96 K N 0.543 120.903 120.400 -0.067 0.000 2.007 96 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 96 K C 2.004 178.592 176.600 -0.019 0.000 1.047 96 K CA 1.289 57.558 56.287 -0.030 0.000 0.937 96 K CB 0.095 32.568 32.500 -0.044 0.000 0.718 96 K HN 0.012 nan 8.250 nan 0.000 0.438 97 E N 0.297 120.444 120.200 -0.088 0.000 2.110 97 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 97 E C 1.683 178.368 176.600 0.143 0.000 0.988 97 E CA 1.405 57.789 56.400 -0.027 0.000 0.804 97 E CB -0.219 29.418 29.700 -0.105 0.000 0.745 97 E HN 0.176 nan 8.360 nan 0.000 0.458 98 F N 0.920 120.931 119.950 0.102 0.000 2.126 98 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 98 F C 2.519 178.381 175.800 0.104 0.000 1.096 98 F CA 1.423 59.487 58.000 0.106 0.000 1.255 98 F CB -1.010 38.046 39.000 0.094 0.000 0.997 98 F HN 0.221 nan 8.300 nan 0.000 0.479 99 Q N -0.318 119.638 119.800 0.260 0.000 2.187 99 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 99 Q C 2.529 178.593 176.000 0.107 0.000 0.957 99 Q CA 0.708 56.605 55.803 0.158 0.000 0.857 99 Q CB 0.052 28.855 28.738 0.109 0.000 0.929 99 Q HN 0.266 nan 8.270 nan 0.000 0.453 100 R N -0.510 120.045 120.500 0.092 0.000 2.062 100 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 100 R C 2.077 178.384 176.300 0.011 0.000 1.136 100 R CA 1.552 57.672 56.100 0.034 0.000 0.948 100 R CB -0.511 29.796 30.300 0.012 0.000 0.845 100 R HN 0.311 nan 8.270 nan 0.000 0.430 101 Y N 2.043 122.324 120.300 -0.032 0.000 2.081 101 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 101 Y C 2.143 178.026 175.900 -0.029 0.000 1.163 101 Y CA 2.198 60.251 58.100 -0.078 0.000 1.135 101 Y CB -0.168 38.300 38.460 0.013 0.000 0.970 101 Y HN 0.190 nan 8.280 nan 0.000 0.498 102 E N -0.538 119.773 120.200 0.185 0.000 2.171 102 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 102 E C 2.227 178.822 176.600 -0.008 0.000 0.997 102 E CA 1.582 58.047 56.400 0.109 0.000 0.810 102 E CB -0.233 29.543 29.700 0.127 0.000 0.738 102 E HN 0.487 nan 8.360 nan 0.000 0.467 103 S N 0.901 116.583 115.700 -0.031 0.000 2.362 103 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 103 S C 1.169 175.719 174.600 -0.083 0.000 1.032 103 S CA 1.346 59.521 58.200 -0.041 0.000 0.973 103 S CB 0.032 63.218 63.200 -0.023 0.000 0.849 103 S HN 0.254 nan 8.310 nan 0.000 0.465 104 D N -0.652 119.655 120.400 -0.155 0.000 2.454 104 D HA 0.227 4.867 4.640 -0.000 0.000 0.214 104 D C 0.519 176.735 176.300 -0.141 0.000 1.088 104 D CA 0.140 54.063 54.000 -0.128 0.000 0.855 104 D CB 0.503 41.247 40.800 -0.094 0.000 1.025 104 D HN 0.629 nan 8.370 nan 0.000 0.502 105 H N 0.000 118.770 119.070 -0.499 0.000 2.539 105 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 105 H CA 0.000 55.575 56.048 -0.788 0.000 1.023 105 H CB 0.000 29.554 29.762 -0.346 0.000 1.292 105 H HN 0.000 nan 8.280 nan 0.000 0.496