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 1frj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCIYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.678 177.584 0.156 0.000 1.274 1 A CA 0.000 52.146 52.037 0.182 0.000 0.836 1 A CB 0.000 19.079 19.000 0.132 0.000 0.831 2 F N 0.618 120.617 119.950 0.083 0.000 2.378 2 F HA 0.669 5.190 4.527 -0.011 0.000 0.325 2 F C 0.484 176.351 175.800 0.111 0.000 1.097 2 F CA -0.326 57.729 58.000 0.091 0.000 1.079 2 F CB 1.996 41.035 39.000 0.064 0.000 1.240 2 F HN 0.374 nan 8.300 nan 0.000 0.519 3 V N 2.740 122.781 119.914 0.211 0.000 2.709 3 V HA 0.412 4.527 4.120 -0.010 0.000 0.308 3 V C -0.849 175.388 176.094 0.239 0.000 1.062 3 V CA -0.984 61.440 62.300 0.208 0.000 0.901 3 V CB 2.006 33.932 31.823 0.173 0.000 1.003 3 V HN 0.437 nan 8.190 nan 0.000 0.425 4 V N 4.166 124.214 119.914 0.223 0.000 2.465 4 V HA 0.531 4.646 4.120 -0.010 0.000 0.279 4 V C 0.726 176.996 176.094 0.294 0.000 1.045 4 V CA -0.034 62.389 62.300 0.205 0.000 0.938 4 V CB 1.382 33.225 31.823 0.034 0.000 0.986 4 V HN 1.098 nan 8.190 nan 0.000 0.467 5 T N -0.122 114.500 114.554 0.114 0.000 2.864 5 T HA 0.286 4.630 4.350 -0.010 0.000 0.276 5 T C 0.947 175.344 174.700 -0.504 0.000 1.006 5 T CA 0.070 61.876 62.100 -0.490 0.000 0.970 5 T CB 0.854 69.515 68.868 -0.344 0.000 1.420 5 T HN 0.532 nan 8.240 nan 0.000 0.601 6 D N 0.229 120.069 120.400 -0.932 0.000 2.149 6 D HA -0.197 4.437 4.640 -0.010 0.000 0.194 6 D C 1.842 178.122 176.300 -0.034 0.000 1.001 6 D CA 1.408 55.183 54.000 -0.375 0.000 0.849 6 D CB -0.244 40.444 40.800 -0.187 0.000 0.939 6 D HN 0.530 nan 8.370 nan 0.000 0.449 7 N N -0.747 117.969 118.700 0.028 0.000 2.512 7 N HA -0.097 4.637 4.740 -0.010 0.000 0.183 7 N C 1.432 177.038 175.510 0.161 0.000 1.073 7 N CA 0.415 53.532 53.050 0.112 0.000 0.911 7 N CB -0.452 38.109 38.487 0.123 0.000 0.964 7 N HN 0.349 nan 8.380 nan 0.000 0.447 8 C N 0.076 119.503 119.300 0.212 0.000 2.435 8 C HA 0.152 4.606 4.460 -0.010 0.000 0.279 8 C C 0.993 176.145 174.990 0.270 0.000 1.321 8 C CA -0.375 58.808 59.018 0.275 0.000 1.752 8 C CB -1.133 26.827 27.740 0.367 0.000 1.959 8 C HN 0.306 nan 8.230 nan 0.000 0.500 9 I N 2.443 123.162 120.570 0.248 0.000 2.668 9 I HA 0.029 4.194 4.170 -0.010 0.000 0.285 9 I C 1.071 177.164 176.117 -0.040 0.000 1.168 9 I CA 0.773 62.136 61.300 0.106 0.000 1.424 9 I CB 0.232 38.209 38.000 -0.039 0.000 1.377 9 I HN 0.431 nan 8.210 nan 0.000 0.560 10 K N 2.439 122.763 120.400 -0.125 0.000 3.407 10 K HA -0.222 4.092 4.320 -0.010 0.000 0.312 10 K C 0.598 177.094 176.600 -0.174 0.000 1.302 10 K CA 0.921 57.033 56.287 -0.291 0.000 0.931 10 K CB -1.856 30.165 32.500 -0.798 0.000 1.257 10 K HN 0.765 nan 8.250 nan 0.000 0.454 11 C N 0.146 119.372 119.300 -0.124 0.000 2.463 11 C HA 0.111 4.565 4.460 -0.010 0.000 0.322 11 C C 1.105 175.882 174.990 -0.356 0.000 1.556 11 C CA 0.119 58.958 59.018 -0.299 0.000 2.225 11 C CB 0.013 27.621 27.740 -0.221 0.000 1.995 11 C HN 0.566 nan 8.230 nan 0.000 0.678 12 K N 0.548 120.863 120.400 -0.141 0.000 3.730 12 K HA -0.243 4.071 4.320 -0.010 0.000 0.276 12 K C -0.116 176.437 176.600 -0.078 0.000 0.904 12 K CA 0.120 56.372 56.287 -0.059 0.000 0.741 12 K CB -1.075 31.394 32.500 -0.052 0.000 1.542 12 K HN 0.705 nan 8.250 nan 0.000 0.446 13 Y N 0.218 120.527 120.300 0.015 0.000 2.352 13 Y HA -0.196 4.348 4.550 -0.010 0.000 0.292 13 Y C 2.126 178.020 175.900 -0.010 0.000 1.136 13 Y CA 1.673 59.777 58.100 0.005 0.000 1.227 13 Y CB -0.023 38.443 38.460 0.008 0.000 0.991 13 Y HN 0.752 nan 8.280 nan 0.000 0.545 14 T N -3.967 110.665 114.554 0.130 0.000 6.500 14 T HA -0.329 4.015 4.350 -0.010 0.000 0.302 14 T C 0.765 175.488 174.700 0.037 0.000 1.706 14 T CA 1.000 63.131 62.100 0.051 0.000 2.745 14 T CB -1.925 66.951 68.868 0.013 0.000 2.168 14 T HN 0.420 nan 8.240 nan 0.000 1.110 15 D N 0.918 121.350 120.400 0.052 0.000 2.178 15 D HA -0.087 4.547 4.640 -0.010 0.000 0.201 15 D C 2.595 178.887 176.300 -0.014 0.000 0.980 15 D CA 1.650 55.655 54.000 0.007 0.000 0.842 15 D CB -0.683 40.107 40.800 -0.016 0.000 0.948 15 D HN 0.996 nan 8.370 nan 0.000 0.472 16 C N 0.512 119.807 119.300 -0.009 0.000 2.411 16 C HA -0.072 4.382 4.460 -0.010 0.000 0.279 16 C C 2.806 177.775 174.990 -0.035 0.000 1.288 16 C CA 0.664 59.666 59.018 -0.026 0.000 1.764 16 C CB -1.570 26.162 27.740 -0.014 0.000 1.974 16 C HN 0.259 nan 8.230 nan 0.000 0.498 17 V N 0.029 119.924 119.914 -0.031 0.000 2.809 17 V HA -0.037 4.077 4.120 -0.010 0.000 0.256 17 V C 2.389 178.456 176.094 -0.044 0.000 1.080 17 V CA 2.218 64.492 62.300 -0.045 0.000 1.102 17 V CB -0.899 30.894 31.823 -0.051 0.000 0.705 17 V HN 0.524 nan 8.190 nan 0.000 0.475 18 E N 0.398 120.575 120.200 -0.037 0.000 2.077 18 E HA -0.117 4.227 4.350 -0.010 0.000 0.193 18 E C 2.074 178.649 176.600 -0.042 0.000 0.989 18 E CA 1.733 58.111 56.400 -0.037 0.000 0.800 18 E CB -0.206 29.475 29.700 -0.032 0.000 0.746 18 E HN 0.482 nan 8.360 nan 0.000 0.452 19 V N -0.314 119.571 119.914 -0.048 0.000 3.129 19 V HA -0.020 4.094 4.120 -0.010 0.000 0.259 19 V C 0.628 176.684 176.094 -0.063 0.000 1.116 19 V CA 0.216 62.483 62.300 -0.056 0.000 1.127 19 V CB 0.177 31.963 31.823 -0.061 0.000 0.742 19 V HN 0.377 nan 8.190 nan 0.000 0.474 20 C N 3.760 123.023 119.300 -0.062 0.000 2.657 20 C HA 0.219 4.673 4.460 -0.010 0.000 0.404 20 C C 0.152 175.110 174.990 -0.054 0.000 1.369 20 C CA -0.918 58.062 59.018 -0.064 0.000 1.665 20 C CB 0.377 28.082 27.740 -0.058 0.000 2.453 20 C HN 0.455 nan 8.230 nan 0.000 0.599 21 P HA -0.038 nan 4.420 nan 0.000 0.224 21 P C 0.889 178.168 177.300 -0.034 0.000 1.157 21 P CA 1.406 64.482 63.100 -0.041 0.000 0.799 21 P CB -0.086 31.590 31.700 -0.040 0.000 0.809 22 V N -4.495 115.400 119.914 -0.031 0.000 3.621 22 V HA 0.274 4.388 4.120 -0.010 0.000 0.285 22 V C -0.245 175.831 176.094 -0.030 0.000 1.346 22 V CA -0.161 62.125 62.300 -0.023 0.000 1.104 22 V CB -1.277 30.540 31.823 -0.010 0.000 0.913 22 V HN -0.100 nan 8.190 nan 0.000 0.432 23 D N 1.231 121.602 120.400 -0.048 0.000 2.737 23 D HA -0.189 4.445 4.640 -0.010 0.000 0.238 23 D C 0.659 176.894 176.300 -0.109 0.000 1.157 23 D CA 1.280 55.230 54.000 -0.083 0.000 0.694 23 D CB -1.443 39.305 40.800 -0.086 0.000 1.021 23 D HN 0.949 nan 8.370 nan 0.000 0.420 24 C N -0.859 118.410 119.300 -0.051 0.000 2.470 24 C HA 0.605 5.059 4.460 -0.010 0.000 0.311 24 C C 0.830 175.849 174.990 0.049 0.000 1.387 24 C CA -0.977 58.076 59.018 0.057 0.000 1.783 24 C CB -1.122 26.704 27.740 0.144 0.000 2.416 24 C HN 0.340 nan 8.230 nan 0.000 0.558 25 I N 0.933 121.380 120.570 -0.206 0.000 2.493 25 I HA 0.524 4.688 4.170 -0.010 0.000 0.298 25 I C -0.828 175.064 176.117 -0.376 0.000 0.998 25 I CA -0.533 60.699 61.300 -0.113 0.000 1.137 25 I CB 1.507 39.466 38.000 -0.069 0.000 1.310 25 I HN 0.174 nan 8.210 nan 0.000 0.445 26 Y N 3.030 123.395 120.300 0.108 0.000 2.499 26 Y HA 0.429 4.978 4.550 -0.002 0.000 0.347 26 Y C -0.159 175.838 175.900 0.161 0.000 0.987 26 Y CA -0.788 57.410 58.100 0.163 0.000 1.044 26 Y CB 1.933 40.539 38.460 0.243 0.000 1.245 26 Y HN 0.459 nan 8.280 nan 0.000 0.461 27 E N 1.155 121.460 120.200 0.175 0.000 2.183 27 E HA 0.678 5.023 4.350 -0.010 0.000 0.271 27 E C -0.758 175.456 176.600 -0.644 0.000 0.919 27 E CA -0.682 55.634 56.400 -0.140 0.000 0.781 27 E CB 1.439 31.058 29.700 -0.133 0.000 1.140 27 E HN 0.875 nan 8.360 nan 0.000 0.402 28 G N 3.301 111.412 108.800 -1.148 0.000 2.600 28 G HA2 0.367 4.321 3.960 -0.010 0.000 0.303 28 G HA3 0.367 4.321 3.960 -0.010 0.000 0.303 28 G C -2.100 172.375 174.900 -0.708 0.000 1.253 28 G CA -1.571 42.452 45.100 -1.795 0.000 0.974 28 G HN 0.398 nan 8.290 nan 0.000 0.483 29 P HA -0.145 nan 4.420 nan 0.000 0.217 29 P C 0.835 178.047 177.300 -0.146 0.000 1.158 29 P CA 1.900 64.876 63.100 -0.207 0.000 0.887 29 P CB 0.230 31.862 31.700 -0.114 0.000 0.792 30 N N -3.785 114.862 118.700 -0.089 0.000 2.387 30 N HA 0.165 4.899 4.740 -0.010 0.000 0.259 30 N C -0.657 174.931 175.510 0.129 0.000 1.369 30 N CA -0.459 52.576 53.050 -0.025 0.000 0.867 30 N CB -0.254 38.198 38.487 -0.059 0.000 1.341 30 N HN 0.074 nan 8.380 nan 0.000 0.495 31 F N 1.155 121.057 119.950 -0.081 0.000 2.719 31 F HA 0.639 5.158 4.527 -0.012 0.000 0.309 31 F C -2.169 173.661 175.800 0.049 0.000 1.138 31 F CA -1.327 56.708 58.000 0.058 0.000 0.943 31 F CB 1.123 40.260 39.000 0.228 0.000 1.304 31 F HN -0.015 nan 8.300 nan 0.000 0.445 32 L N 3.827 124.756 121.223 -0.490 0.000 2.350 32 L HA 0.969 5.303 4.340 -0.010 0.000 0.260 32 L C -1.376 175.200 176.870 -0.489 0.000 1.015 32 L CA -1.112 53.549 54.840 -0.298 0.000 0.821 32 L CB 0.752 42.725 42.059 -0.144 0.000 1.370 32 L HN 0.811 nan 8.230 nan 0.000 0.416 33 V N -0.788 119.098 119.914 -0.048 0.000 3.040 33 V HA 0.669 4.783 4.120 -0.010 0.000 0.312 33 V C -0.302 175.878 176.094 0.143 0.000 1.115 33 V CA -0.786 61.508 62.300 -0.011 0.000 0.998 33 V CB 2.195 34.069 31.823 0.085 0.000 1.042 33 V HN 0.760 nan 8.190 nan 0.000 0.433 34 I N 2.562 123.220 120.570 0.148 0.000 2.336 34 I HA 0.375 4.539 4.170 -0.010 0.000 0.292 34 I C -0.222 176.034 176.117 0.233 0.000 0.991 34 I CA -0.580 60.846 61.300 0.208 0.000 1.227 34 I CB 1.153 39.267 38.000 0.190 0.000 1.366 34 I HN 0.794 nan 8.210 nan 0.000 0.466 35 H N 9.338 128.555 119.070 0.246 0.000 2.944 35 H HA 0.157 4.705 4.556 -0.013 0.000 0.278 35 H C -1.823 173.573 175.328 0.114 0.000 1.083 35 H CA -2.123 54.016 56.048 0.152 0.000 1.479 35 H CB 1.280 31.166 29.762 0.206 0.000 1.486 35 H HN 0.367 nan 8.280 nan 0.000 0.493 36 P HA -0.097 nan 4.420 nan 0.000 0.221 36 P C 0.605 178.047 177.300 0.237 0.000 1.150 36 P CA 0.724 63.946 63.100 0.204 0.000 0.800 36 P CB 0.694 32.453 31.700 0.098 0.000 0.787 37 D N 0.506 121.128 120.400 0.369 0.000 2.183 37 D HA -0.104 4.530 4.640 -0.010 0.000 0.203 37 D C 1.833 178.168 176.300 0.059 0.000 0.969 37 D CA 1.047 55.153 54.000 0.177 0.000 0.842 37 D CB -0.265 40.618 40.800 0.140 0.000 0.957 37 D HN 0.404 nan 8.370 nan 0.000 0.484 38 E N -0.274 119.943 120.200 0.029 0.000 2.340 38 E HA 0.026 4.370 4.350 -0.010 0.000 0.194 38 E C 0.778 177.416 176.600 0.064 0.000 0.996 38 E CA -0.183 56.212 56.400 -0.008 0.000 0.869 38 E CB 0.354 30.016 29.700 -0.063 0.000 0.835 38 E HN 0.094 nan 8.360 nan 0.000 0.493 39 C N 1.916 121.290 119.300 0.123 0.000 2.653 39 C HA 0.116 4.570 4.460 -0.010 0.000 0.421 39 C C 1.645 176.692 174.990 0.095 0.000 1.334 39 C CA -0.429 58.660 59.018 0.118 0.000 1.885 39 C CB -0.523 27.325 27.740 0.180 0.000 2.645 39 C HN 0.489 nan 8.230 nan 0.000 0.601 40 I N 1.386 121.992 120.570 0.061 0.000 3.904 40 I HA 0.292 4.456 4.170 -0.010 0.000 0.333 40 I C 0.332 176.488 176.117 0.065 0.000 1.361 40 I CA 0.097 61.427 61.300 0.051 0.000 1.116 40 I CB -0.503 37.508 38.000 0.019 0.000 1.028 40 I HN 0.625 nan 8.210 nan 0.000 0.398 41 D N 1.867 122.331 120.400 0.108 0.000 2.772 41 D HA -0.216 4.418 4.640 -0.010 0.000 0.233 41 D C 1.500 177.811 176.300 0.017 0.000 1.143 41 D CA 1.150 55.261 54.000 0.185 0.000 0.700 41 D CB -1.202 39.762 40.800 0.272 0.000 1.076 41 D HN 0.828 nan 8.370 nan 0.000 0.430 42 C N -1.353 117.875 119.300 -0.120 0.000 2.456 42 C HA 0.461 4.915 4.460 -0.010 0.000 0.279 42 C C 2.075 176.922 174.990 -0.238 0.000 1.427 42 C CA 0.890 59.828 59.018 -0.134 0.000 1.778 42 C CB -0.446 27.224 27.740 -0.117 0.000 1.842 42 C HN 0.961 nan 8.230 nan 0.000 0.531 43 A N -0.136 122.338 122.820 -0.576 0.000 2.945 43 A HA -0.215 4.099 4.320 -0.010 0.000 0.263 43 A C 1.070 178.409 177.584 -0.410 0.000 1.293 43 A CA 1.289 52.873 52.037 -0.755 0.000 0.944 43 A CB -2.124 16.746 19.000 -0.216 0.000 1.093 43 A HN 0.657 nan 8.150 nan 0.000 0.786 44 L N -0.364 120.675 121.223 -0.307 0.000 2.275 44 L HA -0.131 4.204 4.340 -0.010 0.000 0.215 44 L C 2.723 179.493 176.870 -0.166 0.000 1.119 44 L CA 2.270 57.000 54.840 -0.184 0.000 0.790 44 L CB -1.053 40.923 42.059 -0.138 0.000 0.919 44 L HN 1.021 nan 8.230 nan 0.000 0.443 45 C N -1.545 117.626 119.300 -0.214 0.000 2.467 45 C HA -0.020 4.435 4.460 -0.010 0.000 0.279 45 C C 2.456 177.386 174.990 -0.100 0.000 1.347 45 C CA 0.326 59.261 59.018 -0.139 0.000 1.748 45 C CB -1.204 26.464 27.740 -0.120 0.000 1.977 45 C HN 0.678 nan 8.230 nan 0.000 0.501 46 E N 2.764 122.902 120.200 -0.104 0.000 2.208 46 E HA -0.054 4.291 4.350 -0.010 0.000 0.193 46 E C -0.674 175.889 176.600 -0.062 0.000 0.988 46 E CA 1.067 57.446 56.400 -0.035 0.000 0.828 46 E CB -1.397 28.349 29.700 0.077 0.000 0.763 46 E HN 0.457 nan 8.360 nan 0.000 0.478 47 P HA -0.108 nan 4.420 nan 0.000 0.221 47 P C 0.935 178.193 177.300 -0.070 0.000 1.150 47 P CA 1.024 64.087 63.100 -0.061 0.000 0.800 47 P CB 0.150 31.819 31.700 -0.052 0.000 0.787 48 E N -0.972 119.185 120.200 -0.072 0.000 2.216 48 E HA -0.059 4.285 4.350 -0.010 0.000 0.192 48 E C 0.656 177.207 176.600 -0.081 0.000 0.988 48 E CA 0.214 56.570 56.400 -0.073 0.000 0.834 48 E CB -1.007 28.654 29.700 -0.064 0.000 0.772 48 E HN 0.175 nan 8.360 nan 0.000 0.479 49 C N 3.391 122.647 119.300 -0.072 0.000 2.657 49 C HA 0.096 4.550 4.460 -0.010 0.000 0.404 49 C C -1.163 173.755 174.990 -0.120 0.000 1.369 49 C CA -1.487 57.492 59.018 -0.064 0.000 1.665 49 C CB 0.069 27.789 27.740 -0.033 0.000 2.453 49 C HN 0.088 nan 8.230 nan 0.000 0.599 50 P HA -0.008 nan 4.420 nan 0.000 0.221 50 P C 1.058 178.238 177.300 -0.201 0.000 1.150 50 P CA 1.505 64.391 63.100 -0.358 0.000 0.800 50 P CB 0.075 31.281 31.700 -0.824 0.000 0.787 51 A N -0.965 121.833 122.820 -0.037 0.000 2.251 51 A HA -0.030 4.285 4.320 -0.010 0.000 0.209 51 A C 0.731 178.347 177.584 0.054 0.000 1.187 51 A CA 0.210 52.321 52.037 0.123 0.000 0.823 51 A CB -0.802 18.369 19.000 0.285 0.000 0.846 51 A HN -0.000 nan 8.150 nan 0.000 0.486 52 Q N -1.899 117.888 119.800 -0.021 0.000 2.395 52 Q HA -0.285 4.050 4.340 -0.010 0.000 0.326 52 Q C 0.970 176.907 176.000 -0.105 0.000 1.302 52 Q CA 0.802 56.553 55.803 -0.087 0.000 0.949 52 Q CB -2.086 26.606 28.738 -0.077 0.000 1.204 52 Q HN 0.842 nan 8.270 nan 0.000 0.444 53 A N -0.710 122.088 122.820 -0.036 0.000 2.195 53 A HA 0.222 4.536 4.320 -0.010 0.000 0.210 53 A C 0.939 178.529 177.584 0.009 0.000 1.165 53 A CA 0.016 52.081 52.037 0.047 0.000 0.806 53 A CB 0.546 19.617 19.000 0.119 0.000 0.847 53 A HN 0.385 nan 8.150 nan 0.000 0.482 54 I N -0.034 120.464 120.570 -0.121 0.000 2.385 54 I HA 0.464 4.628 4.170 -0.010 0.000 0.294 54 I C -0.941 174.998 176.117 -0.297 0.000 0.988 54 I CA -0.300 60.985 61.300 -0.025 0.000 1.265 54 I CB 1.173 39.219 38.000 0.078 0.000 1.388 54 I HN 0.101 nan 8.210 nan 0.000 0.480 55 F N 2.566 122.567 119.950 0.085 0.000 2.613 55 F HA 0.294 4.815 4.527 -0.011 0.000 0.310 55 F C 0.393 176.000 175.800 -0.322 0.000 1.085 55 F CA -0.734 57.240 58.000 -0.043 0.000 0.945 55 F CB 1.937 40.899 39.000 -0.064 0.000 1.298 55 F HN 0.262 nan 8.300 nan 0.000 0.455 56 S N 1.050 116.500 115.700 -0.417 0.000 2.562 56 S HA 0.034 4.498 4.470 -0.010 0.000 0.281 56 S C 1.312 175.709 174.600 -0.338 0.000 1.333 56 S CA -0.153 57.466 58.200 -0.969 0.000 1.052 56 S CB 0.748 63.541 63.200 -0.678 0.000 0.884 56 S HN 0.851 nan 8.310 nan 0.000 0.506 57 E N 2.546 122.565 120.200 -0.301 0.000 2.108 57 E HA -0.288 4.056 4.350 -0.010 0.000 0.203 57 E C 0.915 177.465 176.600 -0.083 0.000 1.022 57 E CA 2.393 58.725 56.400 -0.114 0.000 0.823 57 E CB -0.206 29.445 29.700 -0.081 0.000 0.744 57 E HN 0.950 nan 8.360 nan 0.000 0.456 58 D N -1.167 119.178 120.400 -0.091 0.000 2.363 58 D HA -0.063 4.572 4.640 -0.010 0.000 0.226 58 D C 0.913 177.185 176.300 -0.046 0.000 1.020 58 D CA 0.504 54.471 54.000 -0.055 0.000 0.892 58 D CB 0.172 40.948 40.800 -0.041 0.000 0.900 58 D HN 0.279 nan 8.370 nan 0.000 0.531 59 E N 0.008 120.180 120.200 -0.047 0.000 2.601 59 E HA 0.116 4.460 4.350 -0.010 0.000 0.219 59 E C -0.258 176.264 176.600 -0.129 0.000 0.964 59 E CA -0.228 56.164 56.400 -0.014 0.000 1.050 59 E CB 1.292 31.048 29.700 0.093 0.000 1.068 59 E HN 0.082 nan 8.360 nan 0.000 0.496 60 V N 4.101 123.904 119.914 -0.185 0.000 2.557 60 V HA -0.029 4.085 4.120 -0.010 0.000 0.301 60 V C -2.011 173.860 176.094 -0.372 0.000 1.026 60 V CA -0.708 61.362 62.300 -0.384 0.000 1.137 60 V CB -0.073 31.659 31.823 -0.152 0.000 0.917 60 V HN 0.049 nan 8.190 nan 0.000 0.484 61 P HA -0.027 nan 4.420 nan 0.000 0.267 61 P C 0.959 178.169 177.300 -0.150 0.000 1.201 61 P CA 0.022 62.953 63.100 -0.283 0.000 0.775 61 P CB 0.517 32.042 31.700 -0.292 0.000 0.854 62 E N 2.324 122.470 120.200 -0.090 0.000 2.085 62 E HA -0.245 4.099 4.350 -0.010 0.000 0.194 62 E C 0.856 177.439 176.600 -0.029 0.000 0.994 62 E CA 1.765 58.135 56.400 -0.050 0.000 0.801 62 E CB -0.357 29.321 29.700 -0.036 0.000 0.743 62 E HN 0.519 nan 8.360 nan 0.000 0.453 63 D N -0.925 119.460 120.400 -0.025 0.000 2.352 63 D HA -0.107 4.527 4.640 -0.010 0.000 0.232 63 D C 1.206 177.534 176.300 0.047 0.000 1.055 63 D CA 0.242 54.246 54.000 0.007 0.000 0.891 63 D CB -0.217 40.587 40.800 0.008 0.000 0.897 63 D HN 0.253 nan 8.370 nan 0.000 0.529 64 M N -0.222 119.403 119.600 0.042 0.000 2.603 64 M HA 0.121 4.595 4.480 -0.010 0.000 0.380 64 M C 0.878 177.302 176.300 0.207 0.000 1.158 64 M CA -0.312 55.099 55.300 0.184 0.000 0.921 64 M CB 1.088 33.703 32.600 0.025 0.000 1.417 64 M HN -0.182 nan 8.290 nan 0.000 0.523 65 Q N 1.027 120.874 119.800 0.079 0.000 2.291 65 Q HA -0.162 4.172 4.340 -0.010 0.000 0.206 65 Q C 1.189 177.217 176.000 0.047 0.000 0.976 65 Q CA 1.564 57.394 55.803 0.045 0.000 0.875 65 Q CB -0.080 28.660 28.738 0.003 0.000 0.927 65 Q HN 0.577 nan 8.270 nan 0.000 0.450 66 E N -0.086 120.122 120.200 0.014 0.000 2.118 66 E HA -0.151 4.193 4.350 -0.010 0.000 0.195 66 E C 1.575 178.082 176.600 -0.156 0.000 0.992 66 E CA 0.851 57.174 56.400 -0.128 0.000 0.804 66 E CB -0.604 28.916 29.700 -0.300 0.000 0.741 66 E HN 0.316 nan 8.360 nan 0.000 0.458 67 F N 0.429 120.383 119.950 0.007 0.000 2.333 67 F HA -0.064 4.458 4.527 -0.008 0.000 0.300 67 F C 1.905 177.743 175.800 0.063 0.000 1.083 67 F CA 0.723 58.759 58.000 0.060 0.000 1.395 67 F CB -0.229 38.831 39.000 0.101 0.000 1.056 67 F HN -0.006 nan 8.300 nan 0.000 0.529 68 I N -0.515 120.156 120.570 0.169 0.000 2.133 68 I HA -0.319 3.845 4.170 -0.010 0.000 0.238 68 I C 2.612 178.757 176.117 0.046 0.000 1.074 68 I CA 1.540 62.901 61.300 0.100 0.000 1.342 68 I CB -0.526 37.506 38.000 0.053 0.000 1.053 68 I HN 0.150 nan 8.210 nan 0.000 0.404 69 Q N 0.866 120.666 119.800 -0.000 0.000 2.119 69 Q HA -0.176 4.159 4.340 -0.010 0.000 0.201 69 Q C 2.430 178.391 176.000 -0.065 0.000 0.972 69 Q CA 1.177 56.955 55.803 -0.041 0.000 0.847 69 Q CB 0.098 28.800 28.738 -0.059 0.000 0.903 69 Q HN 0.516 nan 8.270 nan 0.000 0.433 70 L N 0.832 122.012 121.223 -0.071 0.000 2.042 70 L HA -0.238 4.096 4.340 -0.010 0.000 0.210 70 L C 2.058 178.912 176.870 -0.026 0.000 1.076 70 L CA 1.364 56.150 54.840 -0.089 0.000 0.749 70 L CB -0.513 41.460 42.059 -0.143 0.000 0.893 70 L HN 0.419 nan 8.230 nan 0.000 0.432 71 N N -0.394 118.348 118.700 0.071 0.000 2.120 71 N HA -0.174 4.560 4.740 -0.010 0.000 0.188 71 N C 1.805 177.268 175.510 -0.078 0.000 1.024 71 N CA 1.291 54.374 53.050 0.056 0.000 0.852 71 N CB 0.001 38.564 38.487 0.127 0.000 1.003 71 N HN 0.342 nan 8.380 nan 0.000 0.424 72 A N 2.021 124.783 122.820 -0.097 0.000 1.902 72 A HA -0.155 4.160 4.320 -0.010 0.000 0.217 72 A C 2.077 179.517 177.584 -0.240 0.000 1.181 72 A CA 1.228 53.156 52.037 -0.182 0.000 0.623 72 A CB -0.251 18.681 19.000 -0.112 0.000 0.818 72 A HN 0.226 nan 8.150 nan 0.000 0.443 73 E N 0.176 120.255 120.200 -0.201 0.000 2.028 73 E HA -0.125 4.219 4.350 -0.010 0.000 0.191 73 E C 2.053 178.464 176.600 -0.315 0.000 0.988 73 E CA 1.104 57.369 56.400 -0.225 0.000 0.799 73 E CB -0.516 29.064 29.700 -0.200 0.000 0.755 73 E HN 0.659 nan 8.360 nan 0.000 0.447 74 L N 0.623 121.607 121.223 -0.399 0.000 2.291 74 L HA -0.028 4.306 4.340 -0.010 0.000 0.214 74 L C 2.437 178.985 176.870 -0.537 0.000 1.120 74 L CA 0.628 55.052 54.840 -0.693 0.000 0.799 74 L CB -0.408 41.027 42.059 -1.040 0.000 0.925 74 L HN 0.048 nan 8.230 nan 0.000 0.446 75 A N -0.466 122.132 122.820 -0.371 0.000 2.066 75 A HA -0.122 4.193 4.320 -0.010 0.000 0.218 75 A C 2.119 179.387 177.584 -0.527 0.000 1.157 75 A CA 1.025 52.816 52.037 -0.411 0.000 0.670 75 A CB -0.155 18.553 19.000 -0.486 0.000 0.804 75 A HN 0.297 nan 8.150 nan 0.000 0.453 76 E N -0.305 119.665 120.200 -0.384 0.000 2.285 76 E HA -0.060 4.284 4.350 -0.010 0.000 0.194 76 E C 1.931 178.433 176.600 -0.164 0.000 0.997 76 E CA 1.486 57.736 56.400 -0.250 0.000 0.845 76 E CB 0.011 29.595 29.700 -0.193 0.000 0.782 76 E HN 0.659 nan 8.360 nan 0.000 0.491 77 V N -3.827 115.984 119.914 -0.173 0.000 3.523 77 V HA 0.221 4.335 4.120 -0.010 0.000 0.255 77 V C 0.645 176.833 176.094 0.156 0.000 1.226 77 V CA -0.380 61.890 62.300 -0.051 0.000 1.092 77 V CB -0.077 31.678 31.823 -0.113 0.000 0.817 77 V HN -0.049 nan 8.190 nan 0.000 0.458 78 W N 2.404 123.710 121.300 0.010 0.000 2.375 78 W HA 0.612 5.269 4.660 -0.004 0.000 0.336 78 W C -2.316 174.319 176.519 0.193 0.000 1.160 78 W CA -2.816 54.584 57.345 0.093 0.000 1.266 78 W CB 0.172 29.705 29.460 0.121 0.000 1.195 78 W HN 0.050 nan 8.180 nan 0.000 0.599 79 P HA -0.020 nan 4.420 nan 0.000 0.275 79 P C -0.230 177.250 177.300 0.300 0.000 1.228 79 P CA -0.145 63.129 63.100 0.291 0.000 0.786 79 P CB 0.818 32.597 31.700 0.132 0.000 0.927 80 N N 1.998 120.804 118.700 0.177 0.000 2.454 80 N HA 0.077 4.811 4.740 -0.010 0.000 0.260 80 N C -0.310 175.099 175.510 -0.168 0.000 1.218 80 N CA -0.268 52.626 53.050 -0.261 0.000 0.904 80 N CB 0.223 38.582 38.487 -0.214 0.000 1.065 80 N HN 0.430 nan 8.380 nan 0.000 0.462 81 I N 3.168 123.613 120.570 -0.209 0.000 2.354 81 I HA 0.175 4.339 4.170 -0.010 0.000 0.292 81 I C 0.886 176.926 176.117 -0.129 0.000 0.989 81 I CA -0.335 60.891 61.300 -0.124 0.000 1.188 81 I CB 1.320 39.262 38.000 -0.097 0.000 1.342 81 I HN 0.653 nan 8.210 nan 0.000 0.457 82 T N 1.751 116.250 114.554 -0.092 0.000 3.040 82 T HA 0.381 4.725 4.350 -0.010 0.000 0.266 82 T C 0.271 174.936 174.700 -0.057 0.000 1.005 82 T CA -0.217 61.835 62.100 -0.080 0.000 0.906 82 T CB 0.019 68.845 68.868 -0.070 0.000 1.082 82 T HN 0.603 nan 8.240 nan 0.000 0.531 83 E N 1.282 121.452 120.200 -0.049 0.000 2.248 83 E HA 0.379 4.723 4.350 -0.010 0.000 0.267 83 E C -0.949 175.632 176.600 -0.033 0.000 0.877 83 E CA -0.928 55.450 56.400 -0.037 0.000 0.759 83 E CB 2.517 32.199 29.700 -0.030 0.000 1.182 83 E HN 0.157 nan 8.360 nan 0.000 0.418 84 K N 2.829 123.214 120.400 -0.025 0.000 2.440 84 K HA -0.018 4.296 4.320 -0.010 0.000 0.270 84 K C -0.151 176.441 176.600 -0.013 0.000 0.980 84 K CA 0.580 56.858 56.287 -0.015 0.000 0.953 84 K CB 0.530 33.025 32.500 -0.008 0.000 0.925 84 K HN 0.535 nan 8.250 nan 0.000 0.497 85 K N 1.828 122.224 120.400 -0.006 0.000 2.318 85 K HA 0.275 4.589 4.320 -0.010 0.000 0.265 85 K C -1.049 175.555 176.600 0.006 0.000 1.055 85 K CA -0.961 55.321 56.287 -0.007 0.000 0.896 85 K CB 0.716 33.204 32.500 -0.021 0.000 1.479 85 K HN 0.410 nan 8.250 nan 0.000 0.449 86 D N 1.849 122.250 120.400 0.003 0.000 2.382 86 D HA 0.200 4.834 4.640 -0.010 0.000 0.240 86 D C -2.073 174.230 176.300 0.005 0.000 1.146 86 D CA -0.732 53.277 54.000 0.014 0.000 0.897 86 D CB 0.851 41.656 40.800 0.007 0.000 1.197 86 D HN 0.236 nan 8.370 nan 0.000 0.432 87 P HA 0.038 nan 4.420 nan 0.000 0.270 87 P C -0.023 177.231 177.300 -0.078 0.000 1.227 87 P CA -0.178 62.888 63.100 -0.056 0.000 0.788 87 P CB 0.608 32.282 31.700 -0.044 0.000 0.926 88 L N 2.999 124.145 121.223 -0.128 0.000 2.467 88 L HA 0.046 4.380 4.340 -0.010 0.000 0.270 88 L C -1.086 175.752 176.870 -0.053 0.000 1.205 88 L CA -1.136 53.652 54.840 -0.087 0.000 0.828 88 L CB -0.139 41.855 42.059 -0.107 0.000 1.101 88 L HN 0.390 nan 8.230 nan 0.000 0.479 89 P HA -0.171 nan 4.420 nan 0.000 0.216 89 P C 0.099 177.414 177.300 0.025 0.000 1.157 89 P CA 1.363 64.467 63.100 0.007 0.000 0.880 89 P CB 0.171 31.880 31.700 0.014 0.000 0.791 90 D N -2.235 118.197 120.400 0.055 0.000 2.491 90 D HA 0.246 4.881 4.640 -0.010 0.000 0.228 90 D C 1.478 177.863 176.300 0.142 0.000 1.183 90 D CA -0.062 54.002 54.000 0.106 0.000 0.827 90 D CB -0.490 40.420 40.800 0.184 0.000 0.989 90 D HN -0.012 nan 8.370 nan 0.000 0.494 91 A N 0.858 123.696 122.820 0.030 0.000 1.917 91 A HA -0.247 4.068 4.320 -0.010 0.000 0.219 91 A C 1.865 179.478 177.584 0.048 0.000 1.182 91 A CA 1.512 53.514 52.037 -0.060 0.000 0.633 91 A CB -0.211 18.564 19.000 -0.374 0.000 0.819 91 A HN 0.249 nan 8.150 nan 0.000 0.448 92 E N 0.357 120.610 120.200 0.087 0.000 2.435 92 E HA -0.037 4.308 4.350 -0.010 0.000 0.195 92 E C 0.879 177.512 176.600 0.054 0.000 1.029 92 E CA 0.899 57.373 56.400 0.122 0.000 0.865 92 E CB -0.372 29.400 29.700 0.121 0.000 0.833 92 E HN 0.515 nan 8.360 nan 0.000 0.510 93 D N 0.376 120.774 120.400 -0.003 0.000 2.144 93 D HA -0.128 4.506 4.640 -0.010 0.000 0.200 93 D C 0.801 176.968 176.300 -0.221 0.000 0.978 93 D CA 0.939 54.844 54.000 -0.159 0.000 0.833 93 D CB -0.287 40.337 40.800 -0.294 0.000 0.961 93 D HN 0.385 nan 8.370 nan 0.000 0.470 94 W N 1.082 122.366 121.300 -0.027 0.000 3.139 94 W HA 0.056 4.711 4.660 -0.007 0.000 0.260 94 W C 0.527 177.051 176.519 0.008 0.000 1.312 94 W CA -0.596 56.730 57.345 -0.030 0.000 1.606 94 W CB 0.329 29.747 29.460 -0.070 0.000 1.118 94 W HN -0.232 nan 8.180 nan 0.000 0.675 95 D N 0.320 120.845 120.400 0.208 0.000 2.338 95 D HA 0.231 4.865 4.640 -0.010 0.000 0.255 95 D C 1.193 177.578 176.300 0.143 0.000 1.237 95 D CA 1.343 55.461 54.000 0.197 0.000 0.883 95 D CB 0.676 41.617 40.800 0.234 0.000 1.087 95 D HN 0.289 nan 8.370 nan 0.000 0.485 96 G N 2.687 111.575 108.800 0.145 0.000 2.179 96 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.220 96 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.220 96 G C 0.317 175.281 174.900 0.106 0.000 0.990 96 G CA 0.063 45.229 45.100 0.109 0.000 0.646 96 G HN 0.546 nan 8.290 nan 0.000 0.517 97 V N 2.128 122.128 119.914 0.144 0.000 2.614 97 V HA 0.466 4.580 4.120 -0.010 0.000 0.291 97 V C 0.991 177.185 176.094 0.167 0.000 1.049 97 V CA 0.493 62.886 62.300 0.155 0.000 1.038 97 V CB 1.357 33.322 31.823 0.236 0.000 0.980 97 V HN 0.695 nan 8.190 nan 0.000 0.481 98 K N 3.254 123.736 120.400 0.136 0.000 2.109 98 K HA 0.695 5.009 4.320 -0.010 0.000 0.243 98 K C 0.762 177.452 176.600 0.151 0.000 1.006 98 K CA 0.113 56.475 56.287 0.125 0.000 0.917 98 K CB 1.006 33.560 32.500 0.090 0.000 1.081 98 K HN 0.989 nan 8.250 nan 0.000 0.468 99 G N 0.956 109.835 108.800 0.132 0.000 2.221 99 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.265 99 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.265 99 G C 0.334 175.330 174.900 0.159 0.000 1.041 99 G CA 0.611 45.788 45.100 0.127 0.000 0.807 99 G HN 0.701 nan 8.290 nan 0.000 0.502 100 K N -0.934 119.579 120.400 0.189 0.000 2.486 100 K HA 0.196 4.510 4.320 -0.010 0.000 0.194 100 K C 2.383 179.062 176.600 0.133 0.000 1.033 100 K CA 0.581 57.010 56.287 0.236 0.000 1.004 100 K CB 0.009 32.603 32.500 0.157 0.000 0.798 100 K HN 0.379 nan 8.250 nan 0.000 0.495 101 L N 2.209 123.491 121.223 0.098 0.000 2.187 101 L HA -0.223 4.111 4.340 -0.010 0.000 0.213 101 L C 2.220 179.042 176.870 -0.081 0.000 1.100 101 L CA 1.715 56.561 54.840 0.011 0.000 0.765 101 L CB -0.383 41.684 42.059 0.013 0.000 0.904 101 L HN 0.226 nan 8.230 nan 0.000 0.437 102 Q N -2.297 117.429 119.800 -0.123 0.000 2.437 102 Q HA -0.201 4.133 4.340 -0.010 0.000 0.210 102 Q C 1.003 176.785 176.000 -0.363 0.000 0.972 102 Q CA 1.855 57.517 55.803 -0.234 0.000 0.903 102 Q CB -0.555 28.023 28.738 -0.267 0.000 0.967 102 Q HN 0.616 nan 8.270 nan 0.000 0.486 103 H N -0.332 118.689 119.070 -0.082 0.000 2.551 103 H HA 0.231 4.781 4.556 -0.010 0.000 0.271 103 H C -0.324 174.936 175.328 -0.113 0.000 0.984 103 H CA -0.635 55.338 56.048 -0.124 0.000 1.164 103 H CB 0.461 30.076 29.762 -0.245 0.000 1.437 103 H HN 0.125 nan 8.280 nan 0.000 0.550 104 L N 2.312 123.523 121.223 -0.020 0.000 2.499 104 L HA 0.034 4.368 4.340 -0.010 0.000 0.273 104 L C -0.020 176.877 176.870 0.046 0.000 1.195 104 L CA 0.321 55.158 54.840 -0.005 0.000 0.882 104 L CB 0.445 42.465 42.059 -0.066 0.000 1.133 104 L HN 0.179 nan 8.230 nan 0.000 0.483 105 E N 5.126 125.386 120.200 0.100 0.000 2.179 105 E HA 0.352 4.696 4.350 -0.010 0.000 0.275 105 E C -0.529 176.214 176.600 0.238 0.000 0.945 105 E CA -0.805 55.661 56.400 0.111 0.000 0.792 105 E CB 1.617 31.352 29.700 0.058 0.000 1.125 105 E HN 0.558 nan 8.360 nan 0.000 0.397 106 R N 0.000 120.636 120.500 0.227 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 106 R CA 0.000 56.319 56.100 0.365 0.000 0.921 106 R CB 0.000 30.427 30.300 0.212 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535