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 1b0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTKCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEDKDPLPD 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 0.000 177.661 177.584 0.129 0.000 1.274 1 A CA 0.000 52.122 52.037 0.142 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 F N 0.537 120.497 119.950 0.018 0.000 2.403 2 F HA 0.676 5.197 4.527 -0.011 0.000 0.326 2 F C 0.448 176.272 175.800 0.040 0.000 1.081 2 F CA -0.307 57.716 58.000 0.039 0.000 1.041 2 F CB 2.066 41.081 39.000 0.025 0.000 1.234 2 F HN 0.376 nan 8.300 nan 0.000 0.503 3 V N 2.896 122.927 119.914 0.195 0.000 2.709 3 V HA 0.419 4.533 4.120 -0.009 0.000 0.308 3 V C -0.882 175.349 176.094 0.230 0.000 1.062 3 V CA -0.956 61.453 62.300 0.182 0.000 0.901 3 V CB 2.065 33.986 31.823 0.165 0.000 1.003 3 V HN 0.440 nan 8.190 nan 0.000 0.425 4 V N 4.330 124.366 119.914 0.203 0.000 2.465 4 V HA 0.552 4.666 4.120 -0.009 0.000 0.279 4 V C 0.691 176.934 176.094 0.248 0.000 1.045 4 V CA -0.042 62.377 62.300 0.198 0.000 0.938 4 V CB 1.366 33.215 31.823 0.043 0.000 0.986 4 V HN 1.088 nan 8.190 nan 0.000 0.467 5 T N -0.181 114.427 114.554 0.089 0.000 2.797 5 T HA 0.295 4.640 4.350 -0.009 0.000 0.267 5 T C 0.923 175.297 174.700 -0.543 0.000 0.986 5 T CA 0.063 61.838 62.100 -0.542 0.000 0.999 5 T CB 0.919 69.607 68.868 -0.300 0.000 1.508 5 T HN 0.512 nan 8.240 nan 0.000 0.595 6 D N 0.196 120.032 120.400 -0.940 0.000 2.158 6 D HA -0.182 4.453 4.640 -0.009 0.000 0.197 6 D C 1.839 178.138 176.300 -0.001 0.000 0.995 6 D CA 1.357 55.164 54.000 -0.322 0.000 0.846 6 D CB -0.255 40.495 40.800 -0.083 0.000 0.941 6 D HN 0.528 nan 8.370 nan 0.000 0.456 7 N N -0.776 117.957 118.700 0.054 0.000 2.512 7 N HA -0.097 4.637 4.740 -0.009 0.000 0.183 7 N C 1.452 177.072 175.510 0.183 0.000 1.073 7 N CA 0.406 53.537 53.050 0.134 0.000 0.911 7 N CB -0.441 38.132 38.487 0.143 0.000 0.964 7 N HN 0.338 nan 8.380 nan 0.000 0.447 8 C N 0.087 119.530 119.300 0.238 0.000 2.440 8 C HA 0.137 4.591 4.460 -0.009 0.000 0.278 8 C C 1.023 176.187 174.990 0.291 0.000 1.295 8 C CA -0.348 58.852 59.018 0.304 0.000 1.738 8 C CB -1.095 26.889 27.740 0.407 0.000 1.987 8 C HN 0.315 nan 8.230 nan 0.000 0.492 9 I N 2.414 123.150 120.570 0.277 0.000 2.752 9 I HA 0.018 4.182 4.170 -0.009 0.000 0.289 9 I C 1.087 177.186 176.117 -0.031 0.000 1.197 9 I CA 0.805 62.175 61.300 0.118 0.000 1.432 9 I CB 0.236 38.217 38.000 -0.032 0.000 1.359 9 I HN 0.423 nan 8.210 nan 0.000 0.571 10 K N 2.547 122.869 120.400 -0.130 0.000 3.407 10 K HA -0.220 4.094 4.320 -0.009 0.000 0.312 10 K C 0.431 176.923 176.600 -0.179 0.000 1.302 10 K CA 0.894 56.991 56.287 -0.317 0.000 0.931 10 K CB -1.803 30.190 32.500 -0.846 0.000 1.257 10 K HN 0.796 nan 8.250 nan 0.000 0.454 11 C N -0.089 119.140 119.300 -0.120 0.000 2.756 11 C HA 0.117 4.571 4.460 -0.009 0.000 0.318 11 C C 1.032 175.803 174.990 -0.365 0.000 1.888 11 C CA 0.219 59.070 59.018 -0.278 0.000 2.168 11 C CB 0.136 27.790 27.740 -0.142 0.000 1.758 11 C HN 0.572 nan 8.230 nan 0.000 0.722 12 K N 0.431 120.745 120.400 -0.143 0.000 3.730 12 K HA -0.244 4.070 4.320 -0.009 0.000 0.276 12 K C -0.110 176.421 176.600 -0.115 0.000 0.904 12 K CA 0.156 56.398 56.287 -0.074 0.000 0.741 12 K CB -1.169 31.296 32.500 -0.058 0.000 1.542 12 K HN 0.703 nan 8.250 nan 0.000 0.446 13 Y N 0.262 120.551 120.300 -0.018 0.000 2.352 13 Y HA -0.200 4.344 4.550 -0.010 0.000 0.292 13 Y C 2.174 178.027 175.900 -0.077 0.000 1.136 13 Y CA 1.821 59.898 58.100 -0.038 0.000 1.227 13 Y CB -0.067 38.373 38.460 -0.033 0.000 0.991 13 Y HN 0.748 nan 8.280 nan 0.000 0.545 14 T N -3.449 111.124 114.554 0.032 0.000 6.478 14 T HA -0.345 4.000 4.350 -0.009 0.000 0.314 14 T C 1.161 175.779 174.700 -0.136 0.000 1.477 14 T CA 1.237 63.278 62.100 -0.098 0.000 2.503 14 T CB -1.560 67.251 68.868 -0.095 0.000 2.322 14 T HN 0.275 nan 8.240 nan 0.000 1.095 15 K N 0.789 121.139 120.400 -0.082 0.000 2.103 15 K HA -0.091 4.224 4.320 -0.009 0.000 0.207 15 K C 2.815 179.299 176.600 -0.193 0.000 1.048 15 K CA 1.661 57.878 56.287 -0.117 0.000 0.930 15 K CB -1.416 31.022 32.500 -0.104 0.000 0.716 15 K HN 1.004 nan 8.250 nan 0.000 0.444 16 C N 0.391 119.523 119.300 -0.279 0.000 2.413 16 C HA -0.065 4.389 4.460 -0.009 0.000 0.277 16 C C 2.690 177.334 174.990 -0.578 0.000 1.265 16 C CA 0.631 59.399 59.018 -0.417 0.000 1.752 16 C CB -1.643 25.739 27.740 -0.596 0.000 1.998 16 C HN 0.305 nan 8.230 nan 0.000 0.489 17 V N -0.168 119.364 119.914 -0.637 0.000 2.809 17 V HA -0.065 4.049 4.120 -0.009 0.000 0.256 17 V C 2.393 178.366 176.094 -0.201 0.000 1.080 17 V CA 2.236 64.254 62.300 -0.471 0.000 1.102 17 V CB -1.020 30.594 31.823 -0.347 0.000 0.705 17 V HN 0.526 nan 8.190 nan 0.000 0.475 18 E N 0.518 120.618 120.200 -0.168 0.000 2.085 18 E HA -0.157 4.187 4.350 -0.009 0.000 0.194 18 E C 2.042 178.599 176.600 -0.071 0.000 0.994 18 E CA 1.881 58.221 56.400 -0.100 0.000 0.801 18 E CB -0.275 29.372 29.700 -0.089 0.000 0.743 18 E HN 0.486 nan 8.360 nan 0.000 0.453 19 V N -0.406 119.461 119.914 -0.078 0.000 3.406 19 V HA 0.034 4.148 4.120 -0.009 0.000 0.263 19 V C 0.494 176.576 176.094 -0.020 0.000 1.172 19 V CA 0.086 62.355 62.300 -0.052 0.000 1.140 19 V CB 0.085 31.869 31.823 -0.065 0.000 0.784 19 V HN 0.371 nan 8.190 nan 0.000 0.467 20 C N 3.885 123.196 119.300 0.018 0.000 2.651 20 C HA 0.230 4.684 4.460 -0.009 0.000 0.410 20 C C 0.143 175.153 174.990 0.035 0.000 1.372 20 C CA -0.795 58.273 59.018 0.083 0.000 1.707 20 C CB 0.439 28.321 27.740 0.235 0.000 2.501 20 C HN 0.514 nan 8.230 nan 0.000 0.598 21 P HA -0.047 nan 4.420 nan 0.000 0.227 21 P C 0.854 178.159 177.300 0.007 0.000 1.161 21 P CA 1.471 64.572 63.100 0.002 0.000 0.788 21 P CB -0.091 31.605 31.700 -0.007 0.000 0.822 22 V N -4.948 114.975 119.914 0.016 0.000 3.528 22 V HA 0.309 4.423 4.120 -0.009 0.000 0.294 22 V C -0.267 175.835 176.094 0.013 0.000 1.404 22 V CA -0.188 62.118 62.300 0.010 0.000 1.065 22 V CB -1.086 30.741 31.823 0.006 0.000 0.904 22 V HN -0.114 nan 8.190 nan 0.000 0.435 23 D N 1.333 121.752 120.400 0.032 0.000 2.828 23 D HA -0.181 4.454 4.640 -0.009 0.000 0.241 23 D C 0.629 176.918 176.300 -0.018 0.000 1.142 23 D CA 1.244 55.259 54.000 0.026 0.000 0.755 23 D CB -1.394 39.395 40.800 -0.018 0.000 1.014 23 D HN 0.952 nan 8.370 nan 0.000 0.420 24 C N -0.911 118.400 119.300 0.018 0.000 2.548 24 C HA 0.558 5.012 4.460 -0.009 0.000 0.297 24 C C 0.517 175.451 174.990 -0.092 0.000 1.422 24 C CA -1.071 57.947 59.018 -0.001 0.000 1.785 24 C CB -1.386 26.376 27.740 0.036 0.000 2.593 24 C HN 0.156 nan 8.230 nan 0.000 0.545 25 F N 1.107 120.976 119.950 -0.136 0.000 2.399 25 F HA 0.641 5.163 4.527 -0.008 0.000 0.334 25 F C 0.075 175.698 175.800 -0.295 0.000 1.097 25 F CA -0.279 57.684 58.000 -0.061 0.000 1.076 25 F CB 0.892 39.853 39.000 -0.065 0.000 1.162 25 F HN 0.179 nan 8.300 nan 0.000 0.495 26 Y N 0.581 121.039 120.300 0.262 0.000 2.462 26 Y HA 0.348 4.897 4.550 -0.002 0.000 0.346 26 Y C -0.348 175.721 175.900 0.282 0.000 0.976 26 Y CA -1.156 57.102 58.100 0.262 0.000 1.044 26 Y CB 1.880 40.510 38.460 0.283 0.000 1.230 26 Y HN 0.491 nan 8.280 nan 0.000 0.455 27 E N 1.384 121.739 120.200 0.258 0.000 2.166 27 E HA 0.657 5.001 4.350 -0.009 0.000 0.275 27 E C -0.567 175.669 176.600 -0.607 0.000 0.941 27 E CA -0.621 55.745 56.400 -0.057 0.000 0.784 27 E CB 1.216 30.865 29.700 -0.085 0.000 1.115 27 E HN 0.876 nan 8.360 nan 0.000 0.399 28 G N 3.401 111.548 108.800 -1.088 0.000 2.644 28 G HA2 0.350 4.304 3.960 -0.009 0.000 0.307 28 G HA3 0.350 4.304 3.960 -0.009 0.000 0.307 28 G C -2.098 172.369 174.900 -0.723 0.000 1.250 28 G CA -1.528 42.435 45.100 -1.895 0.000 0.996 28 G HN 0.414 nan 8.290 nan 0.000 0.489 29 P HA -0.105 nan 4.420 nan 0.000 0.216 29 P C 0.816 178.032 177.300 -0.140 0.000 1.153 29 P CA 1.638 64.609 63.100 -0.215 0.000 0.858 29 P CB 0.247 31.874 31.700 -0.122 0.000 0.789 30 N N -3.288 115.366 118.700 -0.077 0.000 2.387 30 N HA 0.164 4.898 4.740 -0.009 0.000 0.259 30 N C -0.669 174.935 175.510 0.156 0.000 1.369 30 N CA -0.512 52.530 53.050 -0.013 0.000 0.867 30 N CB -0.326 38.129 38.487 -0.053 0.000 1.341 30 N HN 0.062 nan 8.380 nan 0.000 0.495 31 F N -0.146 119.777 119.950 -0.045 0.000 2.744 31 F HA 0.638 5.158 4.527 -0.012 0.000 0.311 31 F C -2.286 173.599 175.800 0.141 0.000 1.144 31 F CA -1.122 56.943 58.000 0.107 0.000 0.938 31 F CB 0.852 40.016 39.000 0.273 0.000 1.292 31 F HN -0.129 nan 8.300 nan 0.000 0.444 32 L N 3.853 124.886 121.223 -0.317 0.000 2.354 32 L HA 0.869 5.204 4.340 -0.009 0.000 0.269 32 L C -0.861 175.804 176.870 -0.340 0.000 1.005 32 L CA -0.848 53.909 54.840 -0.138 0.000 0.819 32 L CB 2.085 44.173 42.059 0.049 0.000 1.311 32 L HN 0.596 nan 8.230 nan 0.000 0.423 33 V N 0.116 120.075 119.914 0.074 0.000 3.074 33 V HA 0.665 4.779 4.120 -0.009 0.000 0.314 33 V C -0.431 175.681 176.094 0.031 0.000 1.117 33 V CA -0.811 61.498 62.300 0.015 0.000 1.014 33 V CB 2.033 33.906 31.823 0.084 0.000 1.057 33 V HN 0.552 nan 8.190 nan 0.000 0.438 34 I N 2.393 122.906 120.570 -0.095 0.000 2.359 34 I HA 0.375 4.540 4.170 -0.009 0.000 0.294 34 I C -0.224 175.895 176.117 0.002 0.000 0.987 34 I CA -0.592 60.569 61.300 -0.231 0.000 1.225 34 I CB 1.209 39.033 38.000 -0.294 0.000 1.366 34 I HN 0.783 nan 8.210 nan 0.000 0.466 35 H N 9.018 128.111 119.070 0.039 0.000 2.878 35 H HA 0.166 4.714 4.556 -0.012 0.000 0.290 35 H C -1.808 173.519 175.328 -0.001 0.000 1.065 35 H CA -2.022 54.036 56.048 0.016 0.000 1.477 35 H CB 1.427 31.235 29.762 0.078 0.000 1.484 35 H HN 0.361 nan 8.280 nan 0.000 0.504 36 P HA -0.092 nan 4.420 nan 0.000 0.223 36 P C 0.480 177.882 177.300 0.170 0.000 1.151 36 P CA 0.737 63.909 63.100 0.119 0.000 0.787 36 P CB 0.690 32.412 31.700 0.036 0.000 0.788 37 D N 0.297 120.880 120.400 0.306 0.000 2.234 37 D HA -0.065 4.570 4.640 -0.009 0.000 0.205 37 D C 1.802 178.134 176.300 0.052 0.000 0.962 37 D CA 0.901 54.991 54.000 0.149 0.000 0.855 37 D CB -0.121 40.759 40.800 0.132 0.000 0.951 37 D HN 0.389 nan 8.370 nan 0.000 0.500 38 E N -0.139 120.082 120.200 0.035 0.000 2.276 38 E HA 0.028 4.372 4.350 -0.009 0.000 0.193 38 E C 0.816 177.431 176.600 0.026 0.000 0.983 38 E CA -0.165 56.225 56.400 -0.017 0.000 0.861 38 E CB 0.379 30.040 29.700 -0.065 0.000 0.817 38 E HN 0.075 nan 8.360 nan 0.000 0.485 39 C N 2.054 121.387 119.300 0.055 0.000 2.642 39 C HA 0.066 4.521 4.460 -0.009 0.000 0.420 39 C C 1.563 176.586 174.990 0.054 0.000 1.349 39 C CA -0.342 58.702 59.018 0.043 0.000 1.821 39 C CB -0.614 27.168 27.740 0.070 0.000 2.637 39 C HN 0.480 nan 8.230 nan 0.000 0.605 40 I N 1.573 122.165 120.570 0.036 0.000 3.891 40 I HA 0.305 4.469 4.170 -0.009 0.000 0.331 40 I C 0.430 176.582 176.117 0.060 0.000 1.406 40 I CA 0.017 61.341 61.300 0.040 0.000 1.139 40 I CB -0.545 37.465 38.000 0.017 0.000 1.056 40 I HN 0.595 nan 8.210 nan 0.000 0.399 41 D N 1.835 122.299 120.400 0.105 0.000 2.737 41 D HA -0.231 4.403 4.640 -0.009 0.000 0.233 41 D C 1.560 177.887 176.300 0.045 0.000 1.155 41 D CA 1.228 55.347 54.000 0.199 0.000 0.667 41 D CB -1.047 39.922 40.800 0.281 0.000 1.060 41 D HN 0.842 nan 8.370 nan 0.000 0.427 42 C N -1.407 117.839 119.300 -0.091 0.000 2.456 42 C HA 0.456 4.910 4.460 -0.009 0.000 0.279 42 C C 2.048 176.919 174.990 -0.199 0.000 1.427 42 C CA 0.876 59.832 59.018 -0.103 0.000 1.778 42 C CB -0.509 27.179 27.740 -0.087 0.000 1.842 42 C HN 0.921 nan 8.230 nan 0.000 0.531 43 A N -0.170 122.339 122.820 -0.518 0.000 2.945 43 A HA -0.214 4.100 4.320 -0.009 0.000 0.263 43 A C 1.072 178.429 177.584 -0.378 0.000 1.293 43 A CA 1.277 52.879 52.037 -0.724 0.000 0.944 43 A CB -2.126 16.760 19.000 -0.191 0.000 1.093 43 A HN 0.671 nan 8.150 nan 0.000 0.786 44 L N -0.360 120.705 121.223 -0.264 0.000 2.275 44 L HA -0.123 4.211 4.340 -0.009 0.000 0.215 44 L C 2.733 179.529 176.870 -0.124 0.000 1.119 44 L CA 2.248 57.001 54.840 -0.146 0.000 0.790 44 L CB -1.055 40.944 42.059 -0.100 0.000 0.919 44 L HN 1.031 nan 8.230 nan 0.000 0.443 45 C N -1.420 117.798 119.300 -0.138 0.000 2.467 45 C HA -0.025 4.429 4.460 -0.009 0.000 0.279 45 C C 2.407 177.369 174.990 -0.046 0.000 1.347 45 C CA 0.365 59.351 59.018 -0.052 0.000 1.748 45 C CB -1.248 26.559 27.740 0.111 0.000 1.977 45 C HN 0.672 nan 8.230 nan 0.000 0.501 46 E N 2.523 122.684 120.200 -0.065 0.000 2.274 46 E HA -0.002 4.342 4.350 -0.009 0.000 0.194 46 E C -0.718 175.852 176.600 -0.050 0.000 0.996 46 E CA 0.829 57.218 56.400 -0.018 0.000 0.840 46 E CB -1.353 28.396 29.700 0.082 0.000 0.772 46 E HN 0.447 nan 8.360 nan 0.000 0.491 47 P HA -0.101 nan 4.420 nan 0.000 0.221 47 P C 0.898 178.155 177.300 -0.072 0.000 1.150 47 P CA 1.002 64.068 63.100 -0.057 0.000 0.800 47 P CB 0.166 31.837 31.700 -0.048 0.000 0.787 48 E N -1.093 119.060 120.200 -0.078 0.000 2.285 48 E HA -0.053 4.292 4.350 -0.009 0.000 0.194 48 E C 0.624 177.156 176.600 -0.114 0.000 0.997 48 E CA 0.201 56.544 56.400 -0.095 0.000 0.845 48 E CB -0.993 28.649 29.700 -0.097 0.000 0.782 48 E HN 0.171 nan 8.360 nan 0.000 0.491 49 C N 3.398 122.641 119.300 -0.096 0.000 2.663 49 C HA 0.106 4.560 4.460 -0.009 0.000 0.398 49 C C -1.154 173.742 174.990 -0.158 0.000 1.356 49 C CA -1.524 57.437 59.018 -0.095 0.000 1.629 49 C CB 0.002 27.718 27.740 -0.040 0.000 2.402 49 C HN 0.085 nan 8.230 nan 0.000 0.598 50 P HA -0.034 nan 4.420 nan 0.000 0.218 50 P C 1.149 178.312 177.300 -0.229 0.000 1.149 50 P CA 1.610 64.463 63.100 -0.411 0.000 0.817 50 P CB 0.080 31.243 31.700 -0.895 0.000 0.785 51 A N -0.952 121.825 122.820 -0.072 0.000 2.238 51 A HA -0.058 4.256 4.320 -0.009 0.000 0.208 51 A C 0.754 178.370 177.584 0.054 0.000 1.177 51 A CA 0.308 52.411 52.037 0.110 0.000 0.804 51 A CB -0.843 18.325 19.000 0.278 0.000 0.823 51 A HN 0.020 nan 8.150 nan 0.000 0.482 52 Q N -2.053 117.736 119.800 -0.019 0.000 2.416 52 Q HA -0.284 4.050 4.340 -0.009 0.000 0.319 52 Q C 0.958 176.902 176.000 -0.094 0.000 1.318 52 Q CA 0.809 56.567 55.803 -0.074 0.000 0.915 52 Q CB -2.152 26.550 28.738 -0.059 0.000 1.184 52 Q HN 0.846 nan 8.270 nan 0.000 0.444 53 A N -0.701 122.104 122.820 -0.026 0.000 2.195 53 A HA 0.211 4.526 4.320 -0.009 0.000 0.210 53 A C 0.946 178.525 177.584 -0.008 0.000 1.165 53 A CA -0.008 52.059 52.037 0.050 0.000 0.806 53 A CB 0.511 19.592 19.000 0.134 0.000 0.847 53 A HN 0.391 nan 8.150 nan 0.000 0.482 54 I N -0.003 120.488 120.570 -0.132 0.000 2.396 54 I HA 0.436 4.600 4.170 -0.009 0.000 0.292 54 I C -0.920 174.981 176.117 -0.361 0.000 0.999 54 I CA -0.212 61.065 61.300 -0.038 0.000 1.310 54 I CB 1.079 39.155 38.000 0.126 0.000 1.404 54 I HN 0.097 nan 8.210 nan 0.000 0.496 55 F N 2.632 122.660 119.950 0.131 0.000 2.588 55 F HA 0.292 4.813 4.527 -0.010 0.000 0.310 55 F C 0.460 176.083 175.800 -0.295 0.000 1.082 55 F CA -0.702 57.292 58.000 -0.010 0.000 0.929 55 F CB 1.970 40.943 39.000 -0.045 0.000 1.254 55 F HN 0.269 nan 8.300 nan 0.000 0.455 56 S N 1.106 116.559 115.700 -0.413 0.000 2.564 56 S HA 0.029 4.493 4.470 -0.009 0.000 0.278 56 S C 1.296 175.706 174.600 -0.316 0.000 1.333 56 S CA -0.203 57.424 58.200 -0.955 0.000 1.048 56 S CB 0.762 63.525 63.200 -0.729 0.000 0.900 56 S HN 0.857 nan 8.310 nan 0.000 0.505 57 E N 2.227 122.256 120.200 -0.286 0.000 2.108 57 E HA -0.256 4.089 4.350 -0.009 0.000 0.203 57 E C 1.116 177.667 176.600 -0.081 0.000 1.022 57 E CA 2.046 58.379 56.400 -0.111 0.000 0.823 57 E CB -0.172 29.474 29.700 -0.090 0.000 0.744 57 E HN 0.899 nan 8.360 nan 0.000 0.456 58 D N -0.873 119.470 120.400 -0.095 0.000 2.363 58 D HA -0.119 4.515 4.640 -0.009 0.000 0.226 58 D C 0.754 177.024 176.300 -0.050 0.000 1.020 58 D CA 0.571 54.535 54.000 -0.061 0.000 0.892 58 D CB 0.003 40.773 40.800 -0.050 0.000 0.900 58 D HN 0.346 nan 8.370 nan 0.000 0.531 59 E N 0.316 120.487 120.200 -0.047 0.000 2.562 59 E HA 0.130 4.475 4.350 -0.009 0.000 0.214 59 E C -0.042 176.492 176.600 -0.110 0.000 0.979 59 E CA -0.239 56.156 56.400 -0.009 0.000 1.002 59 E CB 1.649 31.406 29.700 0.095 0.000 1.048 59 E HN 0.001 nan 8.360 nan 0.000 0.488 60 V N 3.857 123.672 119.914 -0.165 0.000 2.617 60 V HA -0.020 4.094 4.120 -0.009 0.000 0.304 60 V C -2.026 173.830 176.094 -0.397 0.000 1.040 60 V CA -0.776 61.298 62.300 -0.377 0.000 1.149 60 V CB 0.056 31.799 31.823 -0.133 0.000 0.914 60 V HN 0.047 nan 8.190 nan 0.000 0.487 61 P HA -0.004 nan 4.420 nan 0.000 0.267 61 P C 0.923 178.128 177.300 -0.157 0.000 1.200 61 P CA -0.022 62.893 63.100 -0.308 0.000 0.772 61 P CB 0.524 32.034 31.700 -0.317 0.000 0.855 62 E N 2.585 122.729 120.200 -0.093 0.000 2.085 62 E HA -0.255 4.089 4.350 -0.009 0.000 0.194 62 E C 0.924 177.507 176.600 -0.028 0.000 0.994 62 E CA 1.784 58.153 56.400 -0.051 0.000 0.801 62 E CB -0.317 29.361 29.700 -0.036 0.000 0.743 62 E HN 0.528 nan 8.360 nan 0.000 0.453 63 D N -0.822 119.565 120.400 -0.021 0.000 2.363 63 D HA -0.129 4.505 4.640 -0.009 0.000 0.226 63 D C 1.357 177.690 176.300 0.055 0.000 1.020 63 D CA 0.337 54.343 54.000 0.011 0.000 0.892 63 D CB -0.231 40.578 40.800 0.015 0.000 0.900 63 D HN 0.275 nan 8.370 nan 0.000 0.531 64 M N -0.215 119.419 119.600 0.056 0.000 2.502 64 M HA 0.119 4.594 4.480 -0.009 0.000 0.351 64 M C 0.985 177.414 176.300 0.215 0.000 1.118 64 M CA -0.285 55.139 55.300 0.206 0.000 0.952 64 M CB 0.952 33.608 32.600 0.094 0.000 1.424 64 M HN -0.184 nan 8.290 nan 0.000 0.529 65 Q N 0.943 120.789 119.800 0.077 0.000 2.291 65 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 65 Q C 1.159 177.182 176.000 0.039 0.000 0.976 65 Q CA 1.451 57.280 55.803 0.043 0.000 0.875 65 Q CB -0.085 28.652 28.738 -0.001 0.000 0.927 65 Q HN 0.583 nan 8.270 nan 0.000 0.450 66 E N -0.177 120.022 120.200 -0.003 0.000 2.150 66 E HA -0.125 4.220 4.350 -0.009 0.000 0.193 66 E C 1.504 178.023 176.600 -0.135 0.000 0.985 66 E CA 0.669 56.992 56.400 -0.128 0.000 0.814 66 E CB -0.592 28.931 29.700 -0.295 0.000 0.752 66 E HN 0.290 nan 8.360 nan 0.000 0.466 67 F N 0.568 120.528 119.950 0.018 0.000 2.333 67 F HA -0.077 4.445 4.527 -0.008 0.000 0.300 67 F C 1.834 177.673 175.800 0.065 0.000 1.083 67 F CA 0.761 58.805 58.000 0.072 0.000 1.395 67 F CB -0.271 38.804 39.000 0.126 0.000 1.056 67 F HN -0.000 nan 8.300 nan 0.000 0.529 68 I N -0.596 120.076 120.570 0.171 0.000 2.163 68 I HA -0.306 3.858 4.170 -0.009 0.000 0.240 68 I C 2.581 178.719 176.117 0.036 0.000 1.081 68 I CA 1.454 62.810 61.300 0.093 0.000 1.353 68 I CB -0.537 37.490 38.000 0.046 0.000 1.054 68 I HN 0.139 nan 8.210 nan 0.000 0.407 69 Q N 1.011 120.807 119.800 -0.006 0.000 2.119 69 Q HA -0.181 4.153 4.340 -0.009 0.000 0.201 69 Q C 2.440 178.401 176.000 -0.066 0.000 0.972 69 Q CA 1.300 57.075 55.803 -0.047 0.000 0.847 69 Q CB 0.057 28.756 28.738 -0.065 0.000 0.903 69 Q HN 0.504 nan 8.270 nan 0.000 0.433 70 L N 0.804 121.990 121.223 -0.061 0.000 2.042 70 L HA -0.252 4.083 4.340 -0.009 0.000 0.210 70 L C 2.155 179.013 176.870 -0.021 0.000 1.076 70 L CA 1.404 56.202 54.840 -0.070 0.000 0.749 70 L CB -0.543 41.468 42.059 -0.079 0.000 0.893 70 L HN 0.430 nan 8.230 nan 0.000 0.432 71 N N -0.418 118.324 118.700 0.071 0.000 2.104 71 N HA -0.192 4.542 4.740 -0.009 0.000 0.190 71 N C 1.793 177.241 175.510 -0.104 0.000 1.024 71 N CA 1.370 54.441 53.050 0.036 0.000 0.853 71 N CB -0.020 38.516 38.487 0.083 0.000 1.008 71 N HN 0.351 nan 8.380 nan 0.000 0.424 72 A N 1.872 124.620 122.820 -0.120 0.000 1.902 72 A HA -0.144 4.171 4.320 -0.009 0.000 0.217 72 A C 2.089 179.518 177.584 -0.258 0.000 1.181 72 A CA 1.189 53.102 52.037 -0.207 0.000 0.623 72 A CB -0.256 18.660 19.000 -0.139 0.000 0.818 72 A HN 0.200 nan 8.150 nan 0.000 0.443 73 E N 0.135 120.212 120.200 -0.205 0.000 2.031 73 E HA -0.135 4.209 4.350 -0.009 0.000 0.193 73 E C 2.082 178.503 176.600 -0.299 0.000 0.994 73 E CA 1.138 57.405 56.400 -0.221 0.000 0.800 73 E CB -0.511 29.075 29.700 -0.190 0.000 0.752 73 E HN 0.655 nan 8.360 nan 0.000 0.447 74 L N 0.618 121.618 121.223 -0.371 0.000 2.201 74 L HA -0.062 4.272 4.340 -0.009 0.000 0.212 74 L C 2.486 179.080 176.870 -0.461 0.000 1.105 74 L CA 0.686 55.157 54.840 -0.614 0.000 0.775 74 L CB -0.459 41.040 42.059 -0.932 0.000 0.913 74 L HN 0.049 nan 8.230 nan 0.000 0.440 75 A N -0.229 122.386 122.820 -0.343 0.000 2.024 75 A HA -0.178 4.137 4.320 -0.009 0.000 0.220 75 A C 2.122 179.407 177.584 -0.499 0.000 1.164 75 A CA 1.346 53.140 52.037 -0.405 0.000 0.643 75 A CB -0.238 18.423 19.000 -0.565 0.000 0.806 75 A HN 0.346 nan 8.150 nan 0.000 0.451 76 E N -0.424 119.557 120.200 -0.365 0.000 2.358 76 E HA -0.057 4.287 4.350 -0.009 0.000 0.195 76 E C 1.858 178.380 176.600 -0.129 0.000 1.010 76 E CA 1.476 57.739 56.400 -0.228 0.000 0.856 76 E CB -0.039 29.548 29.700 -0.187 0.000 0.795 76 E HN 0.696 nan 8.360 nan 0.000 0.504 77 V N -4.278 115.562 119.914 -0.123 0.000 3.612 77 V HA 0.244 4.358 4.120 -0.009 0.000 0.268 77 V C 0.613 176.832 176.094 0.207 0.000 1.365 77 V CA -0.466 61.832 62.300 -0.004 0.000 1.044 77 V CB -0.032 31.750 31.823 -0.069 0.000 0.820 77 V HN -0.054 nan 8.190 nan 0.000 0.444 78 W N 2.429 123.755 121.300 0.043 0.000 2.359 78 W HA 0.620 5.278 4.660 -0.005 0.000 0.344 78 W C -2.355 174.295 176.519 0.219 0.000 1.170 78 W CA -2.749 54.669 57.345 0.122 0.000 1.296 78 W CB 0.096 29.648 29.460 0.153 0.000 1.197 78 W HN 0.033 nan 8.180 nan 0.000 0.618 79 P HA -0.023 nan 4.420 nan 0.000 0.275 79 P C -0.197 177.294 177.300 0.318 0.000 1.227 79 P CA -0.149 63.136 63.100 0.310 0.000 0.781 79 P CB 0.720 32.507 31.700 0.146 0.000 0.906 80 N N 2.546 121.369 118.700 0.206 0.000 2.411 80 N HA 0.029 4.763 4.740 -0.009 0.000 0.261 80 N C -0.371 175.050 175.510 -0.150 0.000 1.248 80 N CA -0.175 52.721 53.050 -0.257 0.000 0.885 80 N CB 0.201 38.564 38.487 -0.206 0.000 1.062 80 N HN 0.438 nan 8.380 nan 0.000 0.471 81 I N 3.700 124.167 120.570 -0.172 0.000 2.330 81 I HA 0.144 4.309 4.170 -0.009 0.000 0.289 81 I C 1.019 177.086 176.117 -0.084 0.000 1.001 81 I CA -0.325 60.925 61.300 -0.084 0.000 1.193 81 I CB 1.208 39.176 38.000 -0.052 0.000 1.345 81 I HN 0.645 nan 8.210 nan 0.000 0.461 82 T N 1.712 116.225 114.554 -0.070 0.000 2.985 82 T HA 0.359 4.703 4.350 -0.009 0.000 0.254 82 T C 0.408 175.073 174.700 -0.059 0.000 1.021 82 T CA -0.153 61.913 62.100 -0.058 0.000 0.957 82 T CB 0.068 68.907 68.868 -0.048 0.000 1.047 82 T HN 0.573 nan 8.240 nan 0.000 0.511 83 E N 2.684 122.847 120.200 -0.061 0.000 2.212 83 E HA 0.334 4.678 4.350 -0.009 0.000 0.268 83 E C -0.865 175.691 176.600 -0.073 0.000 0.902 83 E CA -0.974 55.390 56.400 -0.060 0.000 0.779 83 E CB 1.470 31.142 29.700 -0.045 0.000 1.172 83 E HN 0.460 nan 8.360 nan 0.000 0.409 84 D N 2.594 122.948 120.400 -0.077 0.000 2.371 84 D HA 0.113 4.747 4.640 -0.009 0.000 0.242 84 D C -0.140 176.127 176.300 -0.055 0.000 1.218 84 D CA -0.061 53.892 54.000 -0.078 0.000 0.945 84 D CB 1.262 42.018 40.800 -0.073 0.000 1.137 84 D HN 0.441 nan 8.370 nan 0.000 0.464 85 K N -0.689 119.683 120.400 -0.048 0.000 2.305 85 K HA 0.270 4.585 4.320 -0.009 0.000 0.268 85 K C -1.028 175.557 176.600 -0.024 0.000 1.034 85 K CA -0.846 55.419 56.287 -0.037 0.000 0.879 85 K CB 0.719 33.192 32.500 -0.044 0.000 1.506 85 K HN 0.251 nan 8.250 nan 0.000 0.425 86 D N 2.136 122.523 120.400 -0.021 0.000 2.372 86 D HA 0.233 4.868 4.640 -0.009 0.000 0.243 86 D C -2.056 174.232 176.300 -0.021 0.000 1.121 86 D CA -0.731 53.263 54.000 -0.011 0.000 0.898 86 D CB 0.840 41.633 40.800 -0.011 0.000 1.202 86 D HN 0.220 nan 8.370 nan 0.000 0.428 87 P HA 0.021 nan 4.420 nan 0.000 0.270 87 P C 0.088 177.326 177.300 -0.103 0.000 1.227 87 P CA -0.190 62.861 63.100 -0.081 0.000 0.788 87 P CB 0.609 32.266 31.700 -0.070 0.000 0.926 88 L N 2.781 123.913 121.223 -0.153 0.000 2.467 88 L HA 0.046 4.380 4.340 -0.009 0.000 0.270 88 L C -1.079 175.753 176.870 -0.064 0.000 1.205 88 L CA -1.092 53.686 54.840 -0.102 0.000 0.828 88 L CB -0.072 41.915 42.059 -0.119 0.000 1.101 88 L HN 0.401 nan 8.230 nan 0.000 0.479 89 P HA -0.140 nan 4.420 nan 0.000 0.216 89 P C 0.027 177.340 177.300 0.022 0.000 1.153 89 P CA 1.247 64.347 63.100 0.001 0.000 0.858 89 P CB 0.191 31.896 31.700 0.009 0.000 0.789 90 D N -2.134 118.300 120.400 0.056 0.000 2.525 90 D HA 0.263 4.897 4.640 -0.009 0.000 0.229 90 D C 1.447 177.838 176.300 0.151 0.000 1.202 90 D CA -0.115 53.950 54.000 0.109 0.000 0.828 90 D CB -0.431 40.477 40.800 0.180 0.000 1.008 90 D HN -0.033 nan 8.370 nan 0.000 0.493 91 A N 0.809 123.650 122.820 0.035 0.000 1.940 91 A HA -0.235 4.080 4.320 -0.009 0.000 0.219 91 A C 1.841 179.458 177.584 0.056 0.000 1.176 91 A CA 1.463 53.471 52.037 -0.049 0.000 0.631 91 A CB -0.194 18.581 19.000 -0.374 0.000 0.814 91 A HN 0.238 nan 8.150 nan 0.000 0.446 92 E N 0.340 120.596 120.200 0.093 0.000 2.435 92 E HA -0.033 4.312 4.350 -0.009 0.000 0.195 92 E C 0.817 177.455 176.600 0.063 0.000 1.029 92 E CA 0.888 57.365 56.400 0.130 0.000 0.865 92 E CB -0.365 29.413 29.700 0.129 0.000 0.833 92 E HN 0.502 nan 8.360 nan 0.000 0.510 93 D N 0.255 120.660 120.400 0.008 0.000 2.144 93 D HA -0.112 4.522 4.640 -0.009 0.000 0.200 93 D C 0.789 176.957 176.300 -0.220 0.000 0.978 93 D CA 0.913 54.825 54.000 -0.147 0.000 0.833 93 D CB -0.236 40.404 40.800 -0.266 0.000 0.961 93 D HN 0.384 nan 8.370 nan 0.000 0.470 94 W N 1.107 122.395 121.300 -0.020 0.000 3.003 94 W HA 0.063 4.719 4.660 -0.007 0.000 0.257 94 W C 0.541 177.071 176.519 0.019 0.000 1.308 94 W CA -0.564 56.769 57.345 -0.021 0.000 1.529 94 W CB 0.216 29.642 29.460 -0.058 0.000 1.115 94 W HN -0.232 nan 8.180 nan 0.000 0.659 95 D N 0.456 120.989 120.400 0.221 0.000 2.389 95 D HA 0.180 4.815 4.640 -0.009 0.000 0.263 95 D C 1.274 177.665 176.300 0.152 0.000 1.255 95 D CA 1.738 55.862 54.000 0.208 0.000 0.914 95 D CB 0.499 41.440 40.800 0.234 0.000 1.116 95 D HN 0.325 nan 8.370 nan 0.000 0.502 96 G N 2.603 111.497 108.800 0.156 0.000 2.176 96 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.232 96 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.232 96 G C 0.414 175.383 174.900 0.115 0.000 0.986 96 G CA 0.086 45.257 45.100 0.119 0.000 0.643 96 G HN 0.557 nan 8.290 nan 0.000 0.522 97 V N 2.037 122.041 119.914 0.150 0.000 2.637 97 V HA 0.462 4.576 4.120 -0.009 0.000 0.296 97 V C 0.961 177.159 176.094 0.174 0.000 1.046 97 V CA 0.650 63.042 62.300 0.154 0.000 1.066 97 V CB 1.316 33.276 31.823 0.229 0.000 0.968 97 V HN 0.716 nan 8.190 nan 0.000 0.483 98 K N 2.934 123.420 120.400 0.144 0.000 2.090 98 K HA 0.742 5.057 4.320 -0.009 0.000 0.249 98 K C 0.697 177.395 176.600 0.162 0.000 0.995 98 K CA 0.060 56.429 56.287 0.138 0.000 0.914 98 K CB 1.096 33.657 32.500 0.101 0.000 1.057 98 K HN 0.993 nan 8.250 nan 0.000 0.462 99 G N 0.901 109.792 108.800 0.151 0.000 2.160 99 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.244 99 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.244 99 G C 0.271 175.278 174.900 0.179 0.000 1.022 99 G CA 0.480 45.667 45.100 0.146 0.000 0.741 99 G HN 0.671 nan 8.290 nan 0.000 0.508 100 K N -0.832 119.692 120.400 0.206 0.000 2.525 100 K HA 0.202 4.517 4.320 -0.009 0.000 0.192 100 K C 2.339 179.021 176.600 0.138 0.000 1.029 100 K CA 0.616 57.043 56.287 0.234 0.000 1.029 100 K CB 0.025 32.621 32.500 0.160 0.000 0.814 100 K HN 0.379 nan 8.250 nan 0.000 0.503 101 L N 2.165 123.453 121.223 0.108 0.000 2.191 101 L HA -0.205 4.129 4.340 -0.009 0.000 0.212 101 L C 2.218 179.045 176.870 -0.070 0.000 1.103 101 L CA 1.667 56.514 54.840 0.011 0.000 0.769 101 L CB -0.382 41.673 42.059 -0.006 0.000 0.908 101 L HN 0.227 nan 8.230 nan 0.000 0.438 102 Q N -2.297 117.443 119.800 -0.099 0.000 2.437 102 Q HA -0.192 4.143 4.340 -0.009 0.000 0.210 102 Q C 0.857 176.660 176.000 -0.329 0.000 0.972 102 Q CA 1.787 57.465 55.803 -0.208 0.000 0.903 102 Q CB -0.508 28.087 28.738 -0.239 0.000 0.967 102 Q HN 0.611 nan 8.270 nan 0.000 0.486 103 H N -0.372 118.652 119.070 -0.076 0.000 2.594 103 H HA 0.261 4.811 4.556 -0.010 0.000 0.279 103 H C -0.416 174.844 175.328 -0.113 0.000 1.042 103 H CA -0.657 55.319 56.048 -0.120 0.000 1.177 103 H CB 0.575 30.192 29.762 -0.242 0.000 1.524 103 H HN 0.131 nan 8.280 nan 0.000 0.537 104 L N 1.924 123.134 121.223 -0.021 0.000 2.456 104 L HA 0.086 4.420 4.340 -0.009 0.000 0.272 104 L C -0.085 176.817 176.870 0.053 0.000 1.189 104 L CA 0.324 55.158 54.840 -0.009 0.000 0.846 104 L CB 0.622 42.639 42.059 -0.071 0.000 1.111 104 L HN 0.174 nan 8.230 nan 0.000 0.475 105 E N 4.530 124.800 120.200 0.115 0.000 2.183 105 E HA 0.386 4.731 4.350 -0.009 0.000 0.271 105 E C -0.746 176.015 176.600 0.270 0.000 0.919 105 E CA -0.873 55.603 56.400 0.126 0.000 0.781 105 E CB 1.827 31.568 29.700 0.068 0.000 1.140 105 E HN 0.544 nan 8.360 nan 0.000 0.402 106 R N 0.000 120.654 120.500 0.256 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.350 56.100 0.417 0.000 0.921 106 R CB 0.000 30.441 30.300 0.235 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535