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 2ppp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWQ EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 2.917 3.960 -1.738 0.000 0.244 1 G C 0.000 174.596 174.900 -0.506 0.000 0.946 1 G CA 0.000 44.423 45.100 -1.129 0.000 0.502 2 V N 1.459 121.237 119.914 -0.228 0.000 2.760 2 V HA 0.745 3.822 4.120 -1.738 0.000 0.309 2 V C -1.652 174.440 176.094 -0.003 0.000 1.077 2 V CA -0.562 61.730 62.300 -0.013 0.000 0.910 2 V CB 1.890 33.783 31.823 0.117 0.000 1.008 2 V HN 0.323 nan 8.190 nan 0.000 0.424 3 Q N 3.971 123.781 119.800 0.017 0.000 2.312 3 Q HA 0.723 4.020 4.340 -1.738 0.000 0.263 3 Q C -1.380 174.652 176.000 0.054 0.000 0.995 3 Q CA -0.713 55.106 55.803 0.027 0.000 0.853 3 Q CB 2.688 31.436 28.738 0.016 0.000 1.300 3 Q HN 0.646 nan 8.270 nan 0.000 0.448 4 V N 1.980 121.930 119.914 0.060 0.000 2.417 4 V HA 0.357 3.435 4.120 -1.738 0.000 0.291 4 V C -0.526 175.607 176.094 0.066 0.000 1.024 4 V CA -0.607 61.739 62.300 0.076 0.000 0.861 4 V CB 1.643 33.523 31.823 0.094 0.000 0.985 4 V HN 0.731 nan 8.190 nan 0.000 0.436 5 E N 2.522 122.761 120.200 0.066 0.000 2.199 5 E HA 0.430 3.737 4.350 -1.738 0.000 0.265 5 E C -0.840 175.797 176.600 0.062 0.000 0.882 5 E CA -0.537 55.897 56.400 0.056 0.000 0.759 5 E CB 1.721 31.448 29.700 0.045 0.000 1.148 5 E HN 0.663 nan 8.360 nan 0.000 0.412 6 T N 5.115 119.705 114.554 0.059 0.000 2.851 6 T HA 0.202 3.509 4.350 -1.738 0.000 0.298 6 T C 1.265 175.994 174.700 0.048 0.000 0.977 6 T CA 0.010 62.146 62.100 0.060 0.000 1.126 6 T CB 0.563 69.467 68.868 0.060 0.000 0.916 6 T HN 0.476 nan 8.240 nan 0.000 0.529 7 I N 1.365 121.965 120.570 0.049 0.000 2.556 7 I HA 0.108 3.235 4.170 -1.738 0.000 0.251 7 I C 1.242 177.379 176.117 0.034 0.000 1.105 7 I CA 0.427 61.750 61.300 0.038 0.000 1.436 7 I CB 0.361 38.385 38.000 0.039 0.000 1.139 7 I HN 0.444 nan 8.210 nan 0.000 0.438 8 S N 1.049 116.772 115.700 0.038 0.000 2.619 8 S HA 0.426 3.853 4.470 -1.738 0.000 0.280 8 S C -2.660 171.959 174.600 0.032 0.000 1.150 8 S CA -1.499 56.720 58.200 0.031 0.000 0.978 8 S CB 1.581 64.799 63.200 0.029 0.000 1.041 8 S HN -0.160 nan 8.310 nan 0.000 0.485 9 P HA 0.270 nan 4.420 nan 0.000 0.271 9 P C 0.375 177.678 177.300 0.006 0.000 1.218 9 P CA -0.023 63.091 63.100 0.022 0.000 0.780 9 P CB 0.508 32.220 31.700 0.021 0.000 0.901 10 G N 1.863 110.656 108.800 -0.012 0.000 2.574 10 G HA2 0.127 3.044 3.960 -1.738 0.000 0.248 10 G HA3 0.127 3.044 3.960 -1.738 0.000 0.248 10 G C 0.555 175.417 174.900 -0.063 0.000 1.422 10 G CA -0.183 44.887 45.100 -0.050 0.000 1.051 10 G HN 0.515 nan 8.290 nan 0.000 0.560 11 D N -1.840 118.496 120.400 -0.106 0.000 2.347 11 D HA 0.117 3.714 4.640 -1.738 0.000 0.215 11 D C 1.715 177.965 176.300 -0.084 0.000 0.976 11 D CA 0.963 54.912 54.000 -0.086 0.000 0.884 11 D CB -0.498 40.250 40.800 -0.087 0.000 0.915 11 D HN 1.100 nan 8.370 nan 0.000 0.526 12 G N 0.703 109.419 108.800 -0.140 0.000 2.187 12 G HA2 -0.338 2.580 3.960 -1.738 0.000 0.261 12 G HA3 -0.338 2.580 3.960 -1.738 0.000 0.261 12 G C 1.102 176.026 174.900 0.041 0.000 1.000 12 G CA 0.597 45.675 45.100 -0.035 0.000 0.718 12 G HN 0.415 nan 8.290 nan 0.000 0.519 13 R N -1.378 119.034 120.500 -0.146 0.000 2.635 13 R HA 0.109 3.406 4.340 -1.738 0.000 0.241 13 R C 0.087 176.371 176.300 -0.025 0.000 0.941 13 R CA 0.857 56.978 56.100 0.035 0.000 1.014 13 R CB 0.238 30.552 30.300 0.024 0.000 1.517 13 R HN 0.312 nan 8.270 nan 0.000 0.594 14 T N 2.482 116.863 114.554 -0.288 0.000 2.947 14 T HA 0.524 3.831 4.350 -1.738 0.000 0.337 14 T C -0.606 173.887 174.700 -0.345 0.000 1.139 14 T CA -0.187 61.801 62.100 -0.188 0.000 0.992 14 T CB 0.051 68.839 68.868 -0.134 0.000 1.043 14 T HN -0.160 nan 8.240 nan 0.000 0.498 15 F N 2.896 122.845 119.950 -0.001 0.000 2.458 15 F HA 0.504 3.986 4.527 -1.743 0.000 0.330 15 F C -2.101 173.691 175.800 -0.013 0.000 1.082 15 F CA -2.946 55.055 58.000 0.001 0.000 0.995 15 F CB 0.896 39.901 39.000 0.009 0.000 1.170 15 F HN 0.248 nan 8.300 nan 0.000 0.478 16 P HA 0.113 nan 4.420 nan 0.000 0.269 16 P C -1.285 176.048 177.300 0.056 0.000 1.209 16 P CA -0.245 62.886 63.100 0.052 0.000 0.776 16 P CB 0.513 32.223 31.700 0.016 0.000 0.876 17 K N 1.974 122.381 120.400 0.013 0.000 2.203 17 K HA 0.398 3.676 4.320 -1.738 0.000 0.251 17 K C 0.148 176.738 176.600 -0.017 0.000 0.944 17 K CA -0.924 55.367 56.287 0.006 0.000 0.829 17 K CB 1.335 33.837 32.500 0.003 0.000 1.125 17 K HN 0.259 nan 8.250 nan 0.000 0.430 18 R N 0.780 121.272 120.500 -0.013 0.000 2.523 18 R HA -0.087 3.211 4.340 -1.738 0.000 0.281 18 R C 0.879 177.159 176.300 -0.033 0.000 0.969 18 R CA 1.782 57.869 56.100 -0.020 0.000 1.093 18 R CB 0.021 30.311 30.300 -0.015 0.000 0.917 18 R HN 1.080 nan 8.270 nan 0.000 0.408 19 G N 2.287 111.060 108.800 -0.045 0.000 2.217 19 G HA2 -0.285 2.633 3.960 -1.738 0.000 0.246 19 G HA3 -0.285 2.633 3.960 -1.738 0.000 0.246 19 G C 0.167 175.020 174.900 -0.078 0.000 0.990 19 G CA -0.087 44.981 45.100 -0.054 0.000 0.627 19 G HN 0.586 nan 8.290 nan 0.000 0.522 20 Q N 0.850 120.595 119.800 -0.091 0.000 2.340 20 Q HA 0.465 3.762 4.340 -1.738 0.000 0.249 20 Q C -0.154 175.729 176.000 -0.196 0.000 0.957 20 Q CA 0.395 56.126 55.803 -0.121 0.000 0.882 20 Q CB 0.682 29.356 28.738 -0.106 0.000 1.235 20 Q HN 0.211 nan 8.270 nan 0.000 0.439 21 T N 2.005 116.434 114.554 -0.209 0.000 2.729 21 T HA 0.171 3.478 4.350 -1.738 0.000 0.296 21 T C -0.363 174.114 174.700 -0.372 0.000 0.928 21 T CA -0.425 61.494 62.100 -0.301 0.000 1.045 21 T CB -0.036 68.695 68.868 -0.228 0.000 0.902 21 T HN 0.538 nan 8.240 nan 0.000 0.500 22 C N 4.589 123.508 119.300 -0.636 0.000 2.394 22 C HA 0.462 3.880 4.460 -1.738 0.000 0.362 22 C C 0.638 175.328 174.990 -0.499 0.000 1.268 22 C CA -1.000 57.642 59.018 -0.627 0.000 1.828 22 C CB -0.617 26.518 27.740 -1.008 0.000 2.442 22 C HN 0.626 nan 8.230 nan 0.000 0.549 23 V N 5.714 125.480 119.914 -0.246 0.000 2.347 23 V HA 0.582 3.660 4.120 -1.738 0.000 0.280 23 V C 0.150 176.242 176.094 -0.004 0.000 1.021 23 V CA -0.136 62.084 62.300 -0.133 0.000 0.847 23 V CB 1.030 32.786 31.823 -0.112 0.000 0.990 23 V HN 0.789 nan 8.190 nan 0.000 0.444 24 V N 1.710 121.705 119.914 0.134 0.000 3.040 24 V HA 0.682 3.759 4.120 -1.738 0.000 0.312 24 V C -0.823 175.462 176.094 0.318 0.000 1.115 24 V CA -0.738 61.741 62.300 0.299 0.000 0.998 24 V CB 2.341 34.492 31.823 0.547 0.000 1.042 24 V HN 0.750 nan 8.190 nan 0.000 0.433 25 H N 2.476 121.750 119.070 0.341 0.000 2.472 25 H HA 0.726 4.231 4.556 -1.753 0.000 0.338 25 H C -1.168 174.383 175.328 0.372 0.000 1.133 25 H CA 0.048 56.274 56.048 0.296 0.000 1.216 25 H CB 1.724 31.570 29.762 0.141 0.000 1.497 25 H HN 0.941 nan 8.280 nan 0.000 0.500 26 Y N -0.876 119.626 120.300 0.336 0.000 2.597 26 Y HA 0.485 4.130 4.550 -1.508 0.000 0.340 26 Y C -1.062 174.817 175.900 -0.036 0.000 1.097 26 Y CA -1.080 57.115 58.100 0.159 0.000 1.037 26 Y CB 1.346 39.934 38.460 0.214 0.000 1.305 26 Y HN 0.496 nan 8.280 nan 0.000 0.463 27 T N 0.093 114.571 114.554 -0.127 0.000 2.840 27 T HA 0.728 4.036 4.350 -1.738 0.000 0.287 27 T C -0.295 174.064 174.700 -0.569 0.000 0.991 27 T CA -0.306 61.570 62.100 -0.373 0.000 0.964 27 T CB 0.892 69.584 68.868 -0.294 0.000 0.954 27 T HN 1.341 nan 8.240 nan 0.000 0.438 28 G N 3.462 111.660 108.800 -1.003 0.000 2.332 28 G HA2 0.640 3.558 3.960 -1.738 0.000 0.310 28 G HA3 0.640 3.558 3.960 -1.738 0.000 0.310 28 G C -0.809 173.252 174.900 -1.399 0.000 1.123 28 G CA -0.867 43.103 45.100 -1.882 0.000 0.873 28 G HN 0.764 nan 8.290 nan 0.000 0.460 29 M N 1.185 120.364 119.600 -0.701 0.000 2.619 29 M HA 0.432 3.869 4.480 -1.738 0.000 0.297 29 M C -0.093 176.313 176.300 0.178 0.000 1.229 29 M CA -0.609 54.587 55.300 -0.174 0.000 0.860 29 M CB 2.544 35.048 32.600 -0.159 0.000 1.741 29 M HN 0.228 nan 8.290 nan 0.000 0.462 30 L N 0.660 122.008 121.223 0.208 0.000 2.475 30 L HA 0.209 3.506 4.340 -1.738 0.000 0.253 30 L C 1.192 178.105 176.870 0.071 0.000 1.198 30 L CA -0.063 54.853 54.840 0.127 0.000 0.814 30 L CB 0.330 42.431 42.059 0.070 0.000 1.134 30 L HN 0.807 nan 8.230 nan 0.000 0.478 31 E N 0.153 120.389 120.200 0.059 0.000 2.526 31 E HA -0.160 3.147 4.350 -1.738 0.000 0.198 31 E C 0.316 176.932 176.600 0.027 0.000 1.091 31 E CA 0.379 56.806 56.400 0.044 0.000 0.880 31 E CB 0.166 29.894 29.700 0.046 0.000 0.873 31 E HN 0.618 nan 8.360 nan 0.000 0.527 32 D N -1.994 118.420 120.400 0.022 0.000 2.369 32 D HA 0.069 3.666 4.640 -1.738 0.000 0.211 32 D C 1.261 177.562 176.300 0.003 0.000 1.077 32 D CA 0.683 54.689 54.000 0.011 0.000 0.842 32 D CB 0.450 41.256 40.800 0.009 0.000 0.947 32 D HN 0.173 nan 8.370 nan 0.000 0.509 33 G N 0.277 109.078 108.800 0.001 0.000 2.194 33 G HA2 -0.242 2.676 3.960 -1.738 0.000 0.236 33 G HA3 -0.242 2.676 3.960 -1.738 0.000 0.236 33 G C 0.134 175.016 174.900 -0.031 0.000 0.987 33 G CA -0.197 44.892 45.100 -0.018 0.000 0.635 33 G HN 0.259 nan 8.290 nan 0.000 0.520 34 K N 1.704 122.098 120.400 -0.011 0.000 2.383 34 K HA 0.268 3.546 4.320 -1.738 0.000 0.286 34 K C 0.640 177.229 176.600 -0.018 0.000 1.051 34 K CA -0.002 56.278 56.287 -0.013 0.000 0.974 34 K CB 0.810 33.315 32.500 0.008 0.000 0.968 34 K HN 0.428 nan 8.250 nan 0.000 0.475 35 K N 2.552 122.901 120.400 -0.085 0.000 2.401 35 K HA 0.014 3.291 4.320 -1.738 0.000 0.278 35 K C 0.966 177.504 176.600 -0.104 0.000 1.018 35 K CA 0.096 56.268 56.287 -0.191 0.000 0.981 35 K CB 0.162 32.529 32.500 -0.222 0.000 0.933 35 K HN 0.518 nan 8.250 nan 0.000 0.477 36 F N -1.244 118.606 119.950 -0.167 0.000 2.727 36 F HA 0.377 3.867 4.527 -1.727 0.000 0.302 36 F C -0.160 175.560 175.800 -0.133 0.000 1.107 36 F CA -0.662 57.254 58.000 -0.140 0.000 1.277 36 F CB 0.736 39.651 39.000 -0.141 0.000 1.079 36 F HN 0.335 nan 8.300 nan 0.000 0.594 37 D N 0.130 120.150 120.400 -0.633 0.000 2.836 37 D HA 0.426 4.023 4.640 -1.738 0.000 0.215 37 D C -1.635 174.358 176.300 -0.511 0.000 1.255 37 D CA -0.171 53.596 54.000 -0.390 0.000 0.822 37 D CB 2.249 42.931 40.800 -0.198 0.000 1.656 37 D HN 0.041 nan 8.370 nan 0.000 0.511 38 S N 1.314 116.741 115.700 -0.455 0.000 2.592 38 S HA 0.380 3.808 4.470 -1.738 0.000 0.275 38 S C 0.766 175.041 174.600 -0.543 0.000 1.169 38 S CA 0.123 57.944 58.200 -0.630 0.000 0.958 38 S CB 0.943 63.898 63.200 -0.408 0.000 1.095 38 S HN 0.481 nan 8.310 nan 0.000 0.471 39 S N 4.756 119.991 115.700 -0.775 0.000 2.428 39 S HA -0.035 3.392 4.470 -1.738 0.000 0.230 39 S C 1.668 176.266 174.600 -0.004 0.000 1.014 39 S CA 0.322 58.400 58.200 -0.204 0.000 0.957 39 S CB -0.328 62.910 63.200 0.063 0.000 0.784 39 S HN 0.766 nan 8.310 nan 0.000 0.499 40 R N 1.223 121.626 120.500 -0.162 0.000 2.092 40 R HA -0.033 3.264 4.340 -1.738 0.000 0.231 40 R C 1.651 177.849 176.300 -0.170 0.000 1.119 40 R CA 1.607 57.535 56.100 -0.287 0.000 0.970 40 R CB -0.493 29.603 30.300 -0.339 0.000 0.864 40 R HN 0.436 nan 8.270 nan 0.000 0.440 41 D N 0.193 120.499 120.400 -0.157 0.000 2.144 41 D HA -0.096 3.502 4.640 -1.738 0.000 0.200 41 D C 1.764 178.027 176.300 -0.061 0.000 0.978 41 D CA 1.068 55.002 54.000 -0.111 0.000 0.833 41 D CB -0.060 40.664 40.800 -0.126 0.000 0.961 41 D HN 0.111 nan 8.370 nan 0.000 0.470 42 R N 0.380 120.856 120.500 -0.041 0.000 2.285 42 R HA 0.031 3.329 4.340 -1.738 0.000 0.213 42 R C -0.006 176.320 176.300 0.042 0.000 1.068 42 R CA 0.369 56.475 56.100 0.010 0.000 1.004 42 R CB -0.219 30.103 30.300 0.036 0.000 0.873 42 R HN 0.137 nan 8.270 nan 0.000 0.467 43 N N 0.876 119.605 118.700 0.049 0.000 2.735 43 N HA -0.198 3.499 4.740 -1.738 0.000 0.248 43 N C -0.595 175.010 175.510 0.159 0.000 1.083 43 N CA 1.188 54.288 53.050 0.083 0.000 0.703 43 N CB -0.869 37.641 38.487 0.038 0.000 1.005 43 N HN 0.374 nan 8.380 nan 0.000 0.550 44 K N 0.046 120.589 120.400 0.238 0.000 2.589 44 K HA 0.338 3.615 4.320 -1.738 0.000 0.253 44 K C -3.010 173.654 176.600 0.106 0.000 0.974 44 K CA -1.328 55.056 56.287 0.161 0.000 0.835 44 K CB 2.147 34.716 32.500 0.115 0.000 1.272 44 K HN -0.310 nan 8.250 nan 0.000 0.444 45 P HA -0.009 nan 4.420 nan 0.000 0.268 45 P C -1.151 176.213 177.300 0.107 0.000 1.208 45 P CA 0.001 62.926 63.100 -0.291 0.000 0.777 45 P CB 0.263 31.782 31.700 -0.302 0.000 0.875 46 F N 2.425 122.439 119.950 0.108 0.000 2.443 46 F HA 0.428 3.931 4.527 -1.707 0.000 0.335 46 F C -0.002 175.894 175.800 0.160 0.000 1.104 46 F CA -0.636 57.506 58.000 0.237 0.000 1.013 46 F CB 1.223 40.550 39.000 0.544 0.000 1.136 46 F HN 0.081 nan 8.300 nan 0.000 0.470 47 K N 6.831 126.821 120.400 -0.683 0.000 2.221 47 K HA 0.532 3.810 4.320 -1.738 0.000 0.258 47 K C -1.562 174.527 176.600 -0.852 0.000 0.944 47 K CA -0.740 55.180 56.287 -0.610 0.000 0.823 47 K CB 2.194 34.484 32.500 -0.350 0.000 1.113 47 K HN 0.606 nan 8.250 nan 0.000 0.431 48 F N -0.795 118.756 119.950 -0.664 0.000 2.619 48 F HA 0.476 3.982 4.527 -1.702 0.000 0.308 48 F C -0.912 174.706 175.800 -0.303 0.000 1.097 48 F CA -1.408 56.288 58.000 -0.506 0.000 0.953 48 F CB 1.354 40.041 39.000 -0.522 0.000 1.287 48 F HN 0.358 nan 8.300 nan 0.000 0.446 49 M N 5.124 124.657 119.600 -0.111 0.000 2.120 49 M HA 0.346 3.784 4.480 -1.738 0.000 0.354 49 M C -1.022 175.275 176.300 -0.005 0.000 1.287 49 M CA -0.641 54.579 55.300 -0.134 0.000 1.103 49 M CB 0.818 33.369 32.600 -0.080 0.000 1.623 49 M HN 0.845 nan 8.290 nan 0.000 0.471 50 L N 6.372 127.537 121.223 -0.097 0.000 2.534 50 L HA 0.148 3.445 4.340 -1.738 0.000 0.271 50 L C 0.958 177.837 176.870 0.016 0.000 1.178 50 L CA 1.520 56.379 54.840 0.031 0.000 0.907 50 L CB 0.134 42.173 42.059 -0.033 0.000 1.164 50 L HN 1.148 nan 8.230 nan 0.000 0.482 51 G N 3.670 112.487 108.800 0.029 0.000 2.278 51 G HA2 -0.222 2.696 3.960 -1.738 0.000 0.210 51 G HA3 -0.222 2.696 3.960 -1.738 0.000 0.210 51 G C 0.422 175.312 174.900 -0.017 0.000 1.000 51 G CA -0.373 44.722 45.100 -0.008 0.000 0.635 51 G HN 0.533 nan 8.290 nan 0.000 0.495 52 K N 1.014 121.410 120.400 -0.007 0.000 2.295 52 K HA 0.314 3.592 4.320 -1.738 0.000 0.270 52 K C 1.431 178.008 176.600 -0.038 0.000 1.011 52 K CA 0.450 56.727 56.287 -0.018 0.000 0.953 52 K CB 0.451 32.947 32.500 -0.008 0.000 0.956 52 K HN 0.562 nan 8.250 nan 0.000 0.477 53 Q N 2.039 121.814 119.800 -0.041 0.000 2.225 53 Q HA -0.018 3.279 4.340 -1.738 0.000 0.222 53 Q C 0.417 176.383 176.000 -0.058 0.000 0.887 53 Q CA 0.243 56.010 55.803 -0.059 0.000 0.958 53 Q CB 0.101 28.808 28.738 -0.051 0.000 1.058 53 Q HN 0.639 nan 8.270 nan 0.000 0.459 54 E N -0.074 120.095 120.200 -0.052 0.000 2.051 54 E HA -0.009 3.299 4.350 -1.738 0.000 0.189 54 E C 0.215 176.770 176.600 -0.074 0.000 0.979 54 E CA 0.458 56.839 56.400 -0.031 0.000 0.803 54 E CB 0.055 29.758 29.700 0.003 0.000 0.761 54 E HN 0.143 nan 8.360 nan 0.000 0.451 55 V N 3.597 123.396 119.914 -0.191 0.000 2.567 55 V HA 0.176 3.253 4.120 -1.738 0.000 0.289 55 V C 0.659 176.582 176.094 -0.286 0.000 1.049 55 V CA -0.894 61.198 62.300 -0.346 0.000 0.969 55 V CB 1.223 32.525 31.823 -0.868 0.000 0.995 55 V HN 0.261 nan 8.190 nan 0.000 0.471 56 I N 1.532 121.971 120.570 -0.219 0.000 2.872 56 I HA 0.159 3.287 4.170 -1.738 0.000 0.291 56 I C 1.499 177.493 176.117 -0.205 0.000 1.216 56 I CA 0.063 61.223 61.300 -0.234 0.000 1.424 56 I CB 0.198 38.018 38.000 -0.300 0.000 1.351 56 I HN 0.564 nan 8.210 nan 0.000 0.592 57 R N 3.445 123.820 120.500 -0.208 0.000 2.120 57 R HA -0.091 3.207 4.340 -1.738 0.000 0.234 57 R C 2.105 178.328 176.300 -0.129 0.000 1.123 57 R CA 1.672 57.629 56.100 -0.239 0.000 0.975 57 R CB -0.486 29.563 30.300 -0.419 0.000 0.866 57 R HN 1.034 nan 8.270 nan 0.000 0.446 58 G N -0.369 108.441 108.800 0.016 0.000 2.421 58 G HA2 -0.253 2.664 3.960 -1.738 0.000 0.217 58 G HA3 -0.253 2.664 3.960 -1.738 0.000 0.217 58 G C 1.013 175.970 174.900 0.095 0.000 1.143 58 G CA 0.138 45.342 45.100 0.174 0.000 0.784 58 G HN 0.382 nan 8.290 nan 0.000 0.541 59 W N 1.522 122.651 121.300 -0.286 0.000 2.379 59 W HA 0.004 5.325 4.660 1.102 0.000 0.307 59 W C 2.509 178.881 176.519 -0.245 0.000 1.200 59 W CA 1.262 58.362 57.345 -0.409 0.000 1.297 59 W CB -0.644 28.371 29.460 -0.742 0.000 1.140 59 W HN 0.306 nan 8.180 nan 0.000 0.507 60 Q N -0.094 119.608 119.800 -0.162 0.000 2.061 60 Q HA -0.225 3.073 4.340 -1.738 0.000 0.204 60 Q C 2.020 178.066 176.000 0.077 0.000 0.984 60 Q CA 2.107 57.853 55.803 -0.094 0.000 0.846 60 Q CB -0.530 28.130 28.738 -0.130 0.000 0.902 60 Q HN 0.434 nan 8.270 nan 0.000 0.421 61 E N -0.238 119.999 120.200 0.062 0.000 2.208 61 E HA -0.096 3.211 4.350 -1.738 0.000 0.193 61 E C 1.994 178.675 176.600 0.135 0.000 0.988 61 E CA 0.648 57.106 56.400 0.096 0.000 0.828 61 E CB -0.067 29.696 29.700 0.104 0.000 0.763 61 E HN 0.437 nan 8.360 nan 0.000 0.478 62 G N 1.096 109.990 108.800 0.157 0.000 2.404 62 G HA2 -0.210 2.707 3.960 -1.738 0.000 0.215 62 G HA3 -0.210 2.707 3.960 -1.738 0.000 0.215 62 G C 1.733 176.755 174.900 0.203 0.000 1.174 62 G CA 0.460 45.663 45.100 0.171 0.000 0.780 62 G HN 0.110 nan 8.290 nan 0.000 0.537 63 V N 1.647 121.712 119.914 0.253 0.000 2.490 63 V HA -0.104 2.974 4.120 -1.738 0.000 0.250 63 V C 3.292 179.513 176.094 0.211 0.000 1.061 63 V CA 1.784 64.247 62.300 0.273 0.000 1.064 63 V CB -0.697 31.363 31.823 0.396 0.000 0.670 63 V HN 0.461 nan 8.190 nan 0.000 0.461 64 A N -0.772 122.156 122.820 0.181 0.000 2.024 64 A HA -0.267 3.010 4.320 -1.738 0.000 0.220 64 A C 2.112 179.810 177.584 0.189 0.000 1.164 64 A CA 1.654 53.782 52.037 0.152 0.000 0.643 64 A CB -0.395 18.666 19.000 0.102 0.000 0.806 64 A HN 0.657 nan 8.150 nan 0.000 0.451 65 Q N -1.136 118.778 119.800 0.189 0.000 2.432 65 Q HA 0.184 3.482 4.340 -1.738 0.000 0.205 65 Q C 0.148 176.375 176.000 0.378 0.000 0.945 65 Q CA 0.107 56.028 55.803 0.197 0.000 0.924 65 Q CB 0.039 28.859 28.738 0.136 0.000 1.016 65 Q HN 0.662 nan 8.270 nan 0.000 0.503 66 M N 0.552 120.358 119.600 0.343 0.000 2.367 66 M HA 0.202 3.640 4.480 -1.738 0.000 0.339 66 M C -0.002 176.335 176.300 0.061 0.000 1.177 66 M CA -0.520 54.924 55.300 0.240 0.000 1.068 66 M CB 1.773 34.469 32.600 0.161 0.000 1.602 66 M HN -0.081 nan 8.290 nan 0.000 0.457 67 S N 0.868 116.409 115.700 -0.265 0.000 2.651 67 S HA 0.594 4.022 4.470 -1.738 0.000 0.291 67 S C -0.236 174.204 174.600 -0.266 0.000 1.141 67 S CA -1.084 56.734 58.200 -0.636 0.000 1.027 67 S CB 1.185 63.781 63.200 -1.006 0.000 1.043 67 S HN 0.468 nan 8.310 nan 0.000 0.530 68 V N 2.261 122.029 119.914 -0.242 0.000 2.557 68 V HA 0.414 3.491 4.120 -1.738 0.000 0.301 68 V C 1.674 177.714 176.094 -0.090 0.000 1.026 68 V CA 1.605 63.832 62.300 -0.123 0.000 1.137 68 V CB -0.354 31.404 31.823 -0.107 0.000 0.917 68 V HN 1.528 nan 8.190 nan 0.000 0.484 69 G N 3.311 112.088 108.800 -0.038 0.000 2.213 69 G HA2 -0.244 2.673 3.960 -1.738 0.000 0.236 69 G HA3 -0.244 2.673 3.960 -1.738 0.000 0.236 69 G C 0.282 175.184 174.900 0.004 0.000 0.991 69 G CA 0.318 45.410 45.100 -0.014 0.000 0.629 69 G HN 0.748 nan 8.290 nan 0.000 0.517 70 Q N 0.410 120.210 119.800 -0.001 0.000 2.293 70 Q HA 0.590 3.887 4.340 -1.738 0.000 0.251 70 Q C 0.244 176.283 176.000 0.065 0.000 0.930 70 Q CA -0.539 55.280 55.803 0.026 0.000 0.893 70 Q CB 0.502 29.254 28.738 0.023 0.000 1.215 70 Q HN 0.443 nan 8.270 nan 0.000 0.425 71 R N 1.676 122.217 120.500 0.068 0.000 2.494 71 R HA 0.755 4.052 4.340 -1.738 0.000 0.305 71 R C -1.867 174.484 176.300 0.086 0.000 0.959 71 R CA -0.232 55.921 56.100 0.087 0.000 0.864 71 R CB 1.609 31.951 30.300 0.071 0.000 1.159 71 R HN 0.660 nan 8.270 nan 0.000 0.446 72 A N 3.521 126.405 122.820 0.105 0.000 2.572 72 A HA 0.383 3.661 4.320 -1.738 0.000 0.295 72 A C -1.591 176.054 177.584 0.102 0.000 1.072 72 A CA -0.867 51.230 52.037 0.099 0.000 0.691 72 A CB 1.630 20.698 19.000 0.113 0.000 1.291 72 A HN 0.694 nan 8.150 nan 0.000 0.404 73 K N 1.115 121.565 120.400 0.084 0.000 2.258 73 K HA 0.546 3.824 4.320 -1.738 0.000 0.284 73 K C -1.529 175.129 176.600 0.096 0.000 1.051 73 K CA -0.426 55.910 56.287 0.082 0.000 0.923 73 K CB 0.340 32.875 32.500 0.058 0.000 1.046 73 K HN 0.441 nan 8.250 nan 0.000 0.474 74 L N 4.082 125.375 121.223 0.118 0.000 2.294 74 L HA 0.275 3.573 4.340 -1.738 0.000 0.283 74 L C -0.354 176.590 176.870 0.123 0.000 1.015 74 L CA -0.117 54.791 54.840 0.114 0.000 0.831 74 L CB 1.589 43.711 42.059 0.106 0.000 1.217 74 L HN 0.595 nan 8.230 nan 0.000 0.420 75 T N 5.113 119.722 114.554 0.092 0.000 2.733 75 T HA 0.602 3.910 4.350 -1.738 0.000 0.294 75 T C 0.178 174.924 174.700 0.077 0.000 0.956 75 T CA -0.037 62.116 62.100 0.088 0.000 0.987 75 T CB 0.177 69.079 68.868 0.057 0.000 0.920 75 T HN 0.243 nan 8.240 nan 0.000 0.470 76 I N 2.666 123.302 120.570 0.110 0.000 2.382 76 I HA 0.307 3.434 4.170 -1.738 0.000 0.286 76 I C 0.756 176.928 176.117 0.092 0.000 1.002 76 I CA -0.775 60.584 61.300 0.100 0.000 1.135 76 I CB 1.710 39.786 38.000 0.126 0.000 1.288 76 I HN 0.512 nan 8.210 nan 0.000 0.448 77 S N 8.124 123.844 115.700 0.033 0.000 2.573 77 S HA 0.193 3.620 4.470 -1.738 0.000 0.277 77 S C -1.109 173.551 174.600 0.100 0.000 1.346 77 S CA -0.921 57.300 58.200 0.034 0.000 1.034 77 S CB 0.762 63.927 63.200 -0.058 0.000 0.879 77 S HN 0.489 nan 8.310 nan 0.000 0.528 78 P HA -0.105 nan 4.420 nan 0.000 0.219 78 P C 0.517 177.904 177.300 0.144 0.000 1.146 78 P CA 1.213 64.398 63.100 0.143 0.000 0.808 78 P CB -0.124 31.676 31.700 0.167 0.000 0.779 79 D N -1.326 119.165 120.400 0.153 0.000 2.182 79 D HA -0.163 3.435 4.640 -1.738 0.000 0.201 79 D C 1.075 177.573 176.300 0.330 0.000 0.986 79 D CA 1.211 55.334 54.000 0.205 0.000 0.847 79 D CB -0.673 40.242 40.800 0.192 0.000 0.942 79 D HN 0.272 nan 8.370 nan 0.000 0.467 80 Y N -0.735 119.564 120.300 -0.002 0.000 2.607 80 Y HA 0.579 4.079 4.550 -1.750 0.000 0.266 80 Y C 0.903 176.756 175.900 -0.078 0.000 1.178 80 Y CA -0.795 57.285 58.100 -0.033 0.000 1.226 80 Y CB 0.047 38.497 38.460 -0.016 0.000 1.144 80 Y HN -0.081 nan 8.280 nan 0.000 0.528 81 A N -1.471 121.378 122.820 0.048 0.000 2.446 81 A HA 0.347 3.625 4.320 -1.738 0.000 0.199 81 A C 0.000 177.417 177.584 -0.278 0.000 1.677 81 A CA -0.024 51.939 52.037 -0.123 0.000 1.600 81 A CB -0.069 18.981 19.000 0.083 0.000 1.583 81 A HN 0.088 nan 8.150 nan 0.000 0.551 82 Y N 0.865 121.194 120.300 0.048 0.000 2.507 82 Y HA 0.433 3.926 4.550 -1.762 0.000 0.254 82 Y C 1.645 177.534 175.900 -0.019 0.000 1.171 82 Y CA 0.201 58.310 58.100 0.016 0.000 1.238 82 Y CB 0.193 38.657 38.460 0.007 0.000 1.148 82 Y HN 0.998 nan 8.280 nan 0.000 0.525 83 G N 1.359 110.217 108.800 0.096 0.000 2.564 83 G HA2 -0.350 2.567 3.960 -1.738 0.000 0.273 83 G HA3 -0.350 2.567 3.960 -1.738 0.000 0.273 83 G C 1.319 176.120 174.900 -0.166 0.000 1.242 83 G CA 0.300 45.413 45.100 0.022 0.000 0.951 83 G HN 0.525 nan 8.290 nan 0.000 0.564 84 A N -1.506 121.148 122.820 -0.277 0.000 1.969 84 A HA 0.146 3.424 4.320 -1.738 0.000 0.218 84 A C 2.733 180.090 177.584 -0.379 0.000 1.169 84 A CA 3.550 55.181 52.037 -0.677 0.000 0.635 84 A CB -1.058 17.790 19.000 -0.252 0.000 0.810 84 A HN 2.222 nan 8.150 nan 0.000 0.445 85 T N -3.529 110.928 114.554 -0.161 0.000 2.896 85 T HA 0.373 3.680 4.350 -1.738 0.000 0.263 85 T C 1.535 176.187 174.700 -0.081 0.000 1.050 85 T CA 1.301 63.344 62.100 -0.094 0.000 1.140 85 T CB -0.868 67.974 68.868 -0.043 0.000 0.877 85 T HN 1.847 nan 8.240 nan 0.000 0.457 86 G N 1.441 110.219 108.800 -0.036 0.000 2.575 86 G HA2 -0.278 2.639 3.960 -1.738 0.000 0.267 86 G HA3 -0.278 2.639 3.960 -1.738 0.000 0.267 86 G C -0.231 174.639 174.900 -0.049 0.000 1.264 86 G CA 0.297 45.382 45.100 -0.025 0.000 0.935 86 G HN 1.116 nan 8.290 nan 0.000 0.568 87 H N 1.077 119.981 119.070 -0.276 0.000 2.716 87 H HA 0.560 4.079 4.556 -1.729 0.000 0.260 87 H C -2.519 172.689 175.328 -0.200 0.000 1.280 87 H CA -1.530 54.360 56.048 -0.263 0.000 1.506 87 H CB 1.218 30.710 29.762 -0.451 0.000 1.514 87 H HN 0.392 nan 8.280 nan 0.000 0.502 88 P HA 0.033 nan 4.420 nan 0.000 0.260 88 P C 0.927 178.210 177.300 -0.029 0.000 1.172 88 P CA 2.040 65.084 63.100 -0.094 0.000 0.760 88 P CB 0.839 32.472 31.700 -0.111 0.000 0.773 89 G N 2.732 111.521 108.800 -0.017 0.000 2.279 89 G HA2 -0.236 2.681 3.960 -1.738 0.000 0.223 89 G HA3 -0.236 2.681 3.960 -1.738 0.000 0.223 89 G C 0.646 175.539 174.900 -0.011 0.000 1.015 89 G CA 0.152 45.253 45.100 0.001 0.000 0.621 89 G HN 0.444 nan 8.290 nan 0.000 0.506 90 I N 0.118 120.671 120.570 -0.028 0.000 3.570 90 I HA 0.398 3.525 4.170 -1.738 0.000 0.270 90 I C 0.520 176.464 176.117 -0.288 0.000 1.162 90 I CA 0.546 61.756 61.300 -0.151 0.000 1.413 90 I CB -0.185 37.661 38.000 -0.257 0.000 1.437 90 I HN 0.025 nan 8.210 nan 0.000 0.457 91 I N 3.587 123.970 120.570 -0.313 0.000 2.382 91 I HA 0.366 3.494 4.170 -1.738 0.000 0.286 91 I C -2.472 173.535 176.117 -0.184 0.000 1.002 91 I CA -2.221 58.860 61.300 -0.364 0.000 1.135 91 I CB 0.963 38.608 38.000 -0.590 0.000 1.288 91 I HN -0.169 nan 8.210 nan 0.000 0.448 92 P HA 0.277 nan 4.420 nan 0.000 0.273 92 P C -2.579 174.691 177.300 -0.051 0.000 1.250 92 P CA -1.378 61.683 63.100 -0.065 0.000 0.793 92 P CB -0.321 31.359 31.700 -0.033 0.000 1.011 93 P HA -0.033 nan 4.420 nan 0.000 0.266 93 P C -0.203 177.096 177.300 -0.002 0.000 1.195 93 P CA 0.799 63.843 63.100 -0.094 0.000 0.768 93 P CB -0.304 31.367 31.700 -0.048 0.000 0.838 94 H N -1.225 117.868 119.070 0.039 0.000 2.741 94 H HA -0.199 3.314 4.556 -1.738 0.000 0.305 94 H C 0.160 175.515 175.328 0.045 0.000 1.169 94 H CA 0.685 56.759 56.048 0.044 0.000 1.144 94 H CB -1.772 28.008 29.762 0.030 0.000 1.397 94 H HN 0.540 nan 8.280 nan 0.000 0.409 95 A N 1.231 124.119 122.820 0.113 0.000 2.409 95 A HA 0.393 3.670 4.320 -1.738 0.000 0.262 95 A C 0.786 178.439 177.584 0.116 0.000 1.113 95 A CA -0.046 52.046 52.037 0.090 0.000 0.790 95 A CB 0.453 19.476 19.000 0.038 0.000 1.046 95 A HN 0.257 nan 8.150 nan 0.000 0.496 96 T N 3.773 118.388 114.554 0.101 0.000 2.832 96 T HA 0.465 3.772 4.350 -1.738 0.000 0.296 96 T C 0.040 174.820 174.700 0.133 0.000 0.968 96 T CA 0.252 62.416 62.100 0.108 0.000 1.107 96 T CB 0.020 68.934 68.868 0.077 0.000 0.916 96 T HN 0.431 nan 8.240 nan 0.000 0.517 97 L N 2.825 124.162 121.223 0.190 0.000 2.330 97 L HA 0.750 4.047 4.340 -1.738 0.000 0.271 97 L C -0.582 176.438 176.870 0.249 0.000 1.013 97 L CA -1.264 53.738 54.840 0.270 0.000 0.816 97 L CB 1.858 44.203 42.059 0.476 0.000 1.287 97 L HN 0.294 nan 8.230 nan 0.000 0.435 98 V N 1.900 121.926 119.914 0.186 0.000 2.483 98 V HA 0.438 3.515 4.120 -1.738 0.000 0.297 98 V C -0.937 175.183 176.094 0.044 0.000 1.027 98 V CA -0.373 62.007 62.300 0.133 0.000 0.855 98 V CB 1.661 33.515 31.823 0.050 0.000 0.995 98 V HN 0.363 nan 8.190 nan 0.000 0.424 99 F N 2.601 122.500 119.950 -0.086 0.000 2.467 99 F HA 0.470 3.139 4.527 -3.097 0.000 0.336 99 F C 0.196 175.942 175.800 -0.090 0.000 1.123 99 F CA -0.886 57.010 58.000 -0.174 0.000 0.964 99 F CB 1.660 40.429 39.000 -0.385 0.000 1.136 99 F HN 0.454 nan 8.300 nan 0.000 0.447 100 D N 3.895 124.325 120.400 0.049 0.000 2.359 100 D HA 0.414 4.012 4.640 -1.738 0.000 0.230 100 D C -1.169 175.220 176.300 0.148 0.000 1.118 100 D CA 0.009 54.051 54.000 0.069 0.000 0.844 100 D CB 1.001 41.801 40.800 -0.000 0.000 1.059 100 D HN 0.201 nan 8.370 nan 0.000 0.493 101 V N 3.930 123.960 119.914 0.194 0.000 2.604 101 V HA 0.397 3.474 4.120 -1.738 0.000 0.305 101 V C -0.045 176.196 176.094 0.244 0.000 1.043 101 V CA -0.947 61.528 62.300 0.292 0.000 0.888 101 V CB 1.877 33.911 31.823 0.353 0.000 0.995 101 V HN 0.521 nan 8.190 nan 0.000 0.429 102 E N 3.156 123.519 120.200 0.272 0.000 2.165 102 E HA 0.468 3.776 4.350 -1.738 0.000 0.266 102 E C -1.446 175.282 176.600 0.213 0.000 0.889 102 E CA -0.922 55.602 56.400 0.207 0.000 0.756 102 E CB 1.854 31.664 29.700 0.183 0.000 1.131 102 E HN 0.584 nan 8.360 nan 0.000 0.411 103 L N 6.701 128.016 121.223 0.152 0.000 2.342 103 L HA 0.189 3.487 4.340 -1.738 0.000 0.285 103 L C 0.105 177.010 176.870 0.057 0.000 1.095 103 L CA 0.400 55.304 54.840 0.106 0.000 0.843 103 L CB 0.313 42.413 42.059 0.068 0.000 1.201 103 L HN 0.820 nan 8.230 nan 0.000 0.445 104 L N 4.481 125.736 121.223 0.052 0.000 2.102 104 L HA 0.117 3.415 4.340 -1.738 0.000 0.202 104 L C 0.695 177.560 176.870 -0.009 0.000 1.076 104 L CA 0.662 55.520 54.840 0.029 0.000 0.761 104 L CB -0.452 41.623 42.059 0.027 0.000 0.921 104 L HN 0.695 nan 8.230 nan 0.000 0.444 105 K N -0.802 119.577 120.400 -0.034 0.000 2.658 105 K HA 0.541 3.819 4.320 -1.738 0.000 0.293 105 K C -1.585 174.963 176.600 -0.086 0.000 1.026 105 K CA -0.844 55.410 56.287 -0.055 0.000 0.871 105 K CB 1.475 33.946 32.500 -0.049 0.000 1.524 105 K HN -0.157 nan 8.250 nan 0.000 0.400 106 L N 1.219 122.390 121.223 -0.088 0.000 2.346 106 L HA 0.564 3.861 4.340 -1.738 0.000 0.274 106 L C -0.446 176.366 176.870 -0.097 0.000 1.007 106 L CA -0.425 54.349 54.840 -0.109 0.000 0.818 106 L CB 1.880 43.883 42.059 -0.094 0.000 1.284 106 L HN 0.918 nan 8.230 nan 0.000 0.424 107 E N 0.000 120.131 120.200 -0.115 0.000 2.725 107 E HA 0.000 3.307 4.350 -1.738 0.000 0.291 107 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 107 E CB 0.000 29.646 29.700 -0.091 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440