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 1sl0_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.567 176.600 -0.056 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4 I N 2.372 122.884 120.570 -0.098 0.000 2.385 4 I HA 0.474 4.644 4.170 0.000 0.000 0.294 4 I C 0.494 176.352 176.117 -0.431 0.000 0.988 4 I CA -1.071 60.105 61.300 -0.208 0.000 1.265 4 I CB 1.553 39.433 38.000 -0.200 0.000 1.388 4 I HN 0.438 nan 8.210 nan 0.000 0.480 5 I N 5.418 125.783 120.570 -0.342 0.000 2.588 5 I HA 0.044 4.214 4.170 0.000 0.000 0.283 5 I C 0.001 175.844 176.117 -0.456 0.000 1.119 5 I CA 0.015 61.122 61.300 -0.322 0.000 1.419 5 I CB 0.211 38.116 38.000 -0.159 0.000 1.394 5 I HN 0.475 nan 8.210 nan 0.000 0.562 6 H N 7.364 126.451 119.070 0.028 0.000 2.418 6 H HA 0.361 4.917 4.556 0.000 0.000 0.238 6 H C 0.031 175.383 175.328 0.039 0.000 1.403 6 H CA -0.483 55.599 56.048 0.057 0.000 1.419 6 H CB 0.241 30.044 29.762 0.068 0.000 1.463 6 H HN 0.414 nan 8.280 nan 0.000 0.515 7 L N 1.586 122.866 121.223 0.095 0.000 2.453 7 L HA 0.049 4.389 4.340 0.000 0.000 0.274 7 L C 1.187 178.100 176.870 0.071 0.000 1.270 7 L CA 0.655 55.536 54.840 0.068 0.000 0.822 7 L CB 0.159 42.263 42.059 0.074 0.000 1.091 7 L HN 0.516 nan 8.230 nan 0.000 0.546 8 T N -4.770 109.824 114.554 0.067 0.000 2.853 8 T HA 0.187 4.537 4.350 0.000 0.000 0.311 8 T C 0.271 175.000 174.700 0.048 0.000 1.307 8 T CA -0.839 61.283 62.100 0.036 0.000 1.019 8 T CB 1.740 70.626 68.868 0.030 0.000 1.264 8 T HN 0.491 nan 8.240 nan 0.000 0.497 9 D N 0.819 121.221 120.400 0.004 0.000 2.127 9 D HA -0.149 4.491 4.640 0.000 0.000 0.190 9 D C 1.450 177.778 176.300 0.046 0.000 1.000 9 D CA 1.746 55.743 54.000 -0.005 0.000 0.839 9 D CB -0.066 40.719 40.800 -0.026 0.000 0.955 9 D HN 0.654 nan 8.370 nan 0.000 0.446 10 D N -0.484 119.938 120.400 0.037 0.000 2.219 10 D HA -0.084 4.556 4.640 0.000 0.000 0.205 10 D C 1.959 178.293 176.300 0.057 0.000 0.970 10 D CA 0.584 54.609 54.000 0.042 0.000 0.851 10 D CB -0.065 40.749 40.800 0.023 0.000 0.943 10 D HN 0.071 nan 8.370 nan 0.000 0.488 11 S N -0.543 115.194 115.700 0.062 0.000 2.425 11 S HA -0.088 4.382 4.470 0.000 0.000 0.225 11 S C 1.785 176.419 174.600 0.056 0.000 1.024 11 S CA 0.005 58.233 58.200 0.047 0.000 0.951 11 S CB -0.366 62.855 63.200 0.035 0.000 0.796 11 S HN 0.177 nan 8.310 nan 0.000 0.498 12 F N 2.881 122.796 119.950 -0.057 0.000 2.048 12 F HA -0.262 4.266 4.527 0.000 0.000 0.296 12 F C 2.187 177.941 175.800 -0.077 0.000 1.109 12 F CA 2.510 60.459 58.000 -0.084 0.000 1.214 12 F CB -0.666 38.288 39.000 -0.076 0.000 0.963 12 F HN 0.276 nan 8.300 nan 0.000 0.491 13 D N -0.102 120.358 120.400 0.100 0.000 2.240 13 D HA -0.250 4.390 4.640 0.000 0.000 0.204 13 D C 2.119 178.351 176.300 -0.113 0.000 1.018 13 D CA 2.945 56.944 54.000 -0.002 0.000 0.887 13 D CB -0.853 39.991 40.800 0.072 0.000 1.087 13 D HN 0.415 nan 8.370 nan 0.000 0.464 14 T N -1.870 112.650 114.554 -0.058 0.000 3.139 14 T HA -0.107 4.243 4.350 0.000 0.000 0.267 14 T C 1.224 175.864 174.700 -0.100 0.000 1.164 14 T CA 1.061 63.122 62.100 -0.064 0.000 1.075 14 T CB 0.106 68.956 68.868 -0.031 0.000 0.904 14 T HN 0.043 nan 8.240 nan 0.000 0.540 15 D N -0.409 119.894 120.400 -0.162 0.000 2.431 15 D HA 0.168 4.808 4.640 0.000 0.000 0.227 15 D C 1.768 177.911 176.300 -0.262 0.000 1.030 15 D CA 0.246 54.141 54.000 -0.175 0.000 0.897 15 D CB 0.868 41.583 40.800 -0.140 0.000 1.058 15 D HN 0.323 nan 8.370 nan 0.000 0.500 16 V N -0.042 119.598 119.914 -0.457 0.000 2.948 16 V HA 0.161 4.281 4.120 0.000 0.000 0.234 16 V C 2.315 178.139 176.094 -0.450 0.000 1.205 16 V CA 0.121 62.081 62.300 -0.568 0.000 1.234 16 V CB -0.029 31.144 31.823 -1.082 0.000 1.020 16 V HN 0.035 nan 8.190 nan 0.000 0.491 17 L N 0.272 121.199 121.223 -0.492 0.000 2.012 17 L HA -0.158 4.182 4.340 0.000 0.000 0.210 17 L C 1.917 178.748 176.870 -0.064 0.000 1.073 17 L CA 2.024 56.752 54.840 -0.187 0.000 0.748 17 L CB -0.289 41.712 42.059 -0.098 0.000 0.891 17 L HN 0.294 nan 8.230 nan 0.000 0.431 18 K N -0.843 119.506 120.400 -0.084 0.000 2.493 18 K HA 0.208 4.528 4.320 0.000 0.000 0.207 18 K C 1.481 178.053 176.600 -0.047 0.000 1.033 18 K CA 0.165 56.427 56.287 -0.041 0.000 1.161 18 K CB 0.509 32.990 32.500 -0.031 0.000 0.873 18 K HN 0.143 nan 8.250 nan 0.000 0.491 19 A N 1.472 124.251 122.820 -0.068 0.000 2.125 19 A HA -0.146 4.174 4.320 0.000 0.000 0.219 19 A C 1.550 179.115 177.584 -0.031 0.000 1.156 19 A CA 2.109 54.110 52.037 -0.060 0.000 0.671 19 A CB -0.939 18.012 19.000 -0.081 0.000 0.794 19 A HN 0.589 nan 8.150 nan 0.000 0.459 20 D N -3.000 117.391 120.400 -0.015 0.000 2.845 20 D HA -0.183 4.457 4.640 0.000 0.000 0.167 20 D C 1.728 178.026 176.300 -0.005 0.000 1.672 20 D CA 2.415 56.412 54.000 -0.005 0.000 1.924 20 D CB -2.073 38.721 40.800 -0.009 0.000 1.372 20 D HN 1.497 nan 8.370 nan 0.000 0.423 21 G N -0.992 107.801 108.800 -0.012 0.000 2.509 21 G HA2 0.750 4.710 3.960 0.000 0.000 0.269 21 G HA3 0.750 4.710 3.960 0.000 0.000 0.269 21 G C 0.424 175.320 174.900 -0.007 0.000 1.416 21 G CA 0.736 45.828 45.100 -0.014 0.000 1.052 21 G HN 1.803 nan 8.290 nan 0.000 0.542 22 A N -0.245 122.565 122.820 -0.017 0.000 2.271 22 A HA 0.622 4.942 4.320 0.000 0.000 0.317 22 A C -0.621 176.958 177.584 -0.008 0.000 1.245 22 A CA -0.462 51.570 52.037 -0.010 0.000 0.857 22 A CB 0.446 19.420 19.000 -0.043 0.000 1.175 22 A HN 0.400 nan 8.150 nan 0.000 0.512 23 I N 3.587 124.181 120.570 0.039 0.000 2.389 23 I HA 0.234 4.404 4.170 0.000 0.000 0.288 23 I C -0.558 175.620 176.117 0.103 0.000 0.999 23 I CA -0.744 60.572 61.300 0.026 0.000 1.129 23 I CB 1.247 39.223 38.000 -0.039 0.000 1.288 23 I HN 0.557 nan 8.210 nan 0.000 0.444 24 L N 8.487 129.745 121.223 0.058 0.000 2.328 24 L HA 0.334 4.674 4.340 0.000 0.000 0.280 24 L C -0.223 176.722 176.870 0.124 0.000 1.111 24 L CA -0.075 54.821 54.840 0.093 0.000 0.909 24 L CB 0.414 42.490 42.059 0.029 0.000 1.277 24 L HN 0.322 nan 8.230 nan 0.000 0.433 25 V N 3.726 123.780 119.914 0.233 0.000 2.555 25 V HA 0.174 4.294 4.120 0.000 0.000 0.286 25 V C 0.043 176.305 176.094 0.280 0.000 1.044 25 V CA -0.323 62.099 62.300 0.203 0.000 1.026 25 V CB 1.240 33.202 31.823 0.231 0.000 0.981 25 V HN 0.729 nan 8.190 nan 0.000 0.480 26 D N 4.128 124.635 120.400 0.178 0.000 2.464 26 D HA 0.355 4.995 4.640 0.000 0.000 0.243 26 D C -0.618 175.880 176.300 0.330 0.000 1.104 26 D CA -0.460 53.697 54.000 0.261 0.000 0.883 26 D CB 0.384 41.262 40.800 0.130 0.000 1.050 26 D HN 0.191 nan 8.370 nan 0.000 0.524 27 F N 4.258 124.348 119.950 0.232 0.000 2.484 27 F HA 0.373 4.900 4.527 0.000 0.000 0.360 27 F C 0.739 176.703 175.800 0.274 0.000 1.101 27 F CA -0.216 57.908 58.000 0.207 0.000 1.251 27 F CB 0.344 39.417 39.000 0.121 0.000 1.132 27 F HN 0.343 nan 8.300 nan 0.000 0.570 28 W N 0.670 122.003 121.300 0.055 0.000 2.894 28 W HA 0.842 5.502 4.660 -0.000 0.000 0.424 28 W C -1.986 174.427 176.519 -0.177 0.000 1.072 28 W CA -1.508 55.794 57.345 -0.070 0.000 1.194 28 W CB 1.357 30.779 29.460 -0.065 0.000 1.471 28 W HN 0.723 nan 8.180 nan 0.000 0.608 29 A N 0.562 123.354 122.820 -0.047 0.000 2.560 29 A HA 0.368 4.688 4.320 0.000 0.000 0.300 29 A C -0.216 177.279 177.584 -0.147 0.000 1.062 29 A CA -0.048 51.690 52.037 -0.499 0.000 0.767 29 A CB 1.429 19.744 19.000 -1.142 0.000 1.288 29 A HN 0.708 nan 8.150 nan 0.000 0.396 30 E N 1.494 121.730 120.200 0.060 0.000 2.510 30 E HA -0.104 4.247 4.350 0.000 0.000 0.202 30 E C 1.020 177.750 176.600 0.216 0.000 1.072 30 E CA 2.210 58.774 56.400 0.274 0.000 0.883 30 E CB -0.038 29.826 29.700 0.272 0.000 0.818 30 E HN 0.745 nan 8.360 nan 0.000 0.548 31 W N -1.851 119.525 121.300 0.126 0.000 3.107 31 W HA 0.318 4.978 4.660 -0.000 0.000 0.293 31 W C 0.028 176.601 176.519 0.089 0.000 1.239 31 W CA -0.671 56.725 57.345 0.085 0.000 1.653 31 W CB -1.122 28.369 29.460 0.051 0.000 1.068 31 W HN 0.037 nan 8.180 nan 0.000 0.615 32 C N 3.821 123.045 119.300 -0.127 0.000 2.325 32 C HA 0.590 5.050 4.460 0.000 0.000 0.347 32 C C 2.145 177.135 174.990 0.001 0.000 1.263 32 C CA 0.623 59.579 59.018 -0.103 0.000 1.806 32 C CB 0.088 27.614 27.740 -0.358 0.000 2.405 32 C HN 0.498 nan 8.230 nan 0.000 0.537 33 G N 6.647 115.477 108.800 0.050 0.000 2.511 33 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 33 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 33 G C -0.645 174.262 174.900 0.011 0.000 1.218 33 G CA 1.185 46.309 45.100 0.039 0.000 0.788 33 G HN 0.641 nan 8.290 nan 0.000 0.560 34 P HA -0.103 nan 4.420 nan 0.000 0.217 34 P C 1.943 179.232 177.300 -0.019 0.000 1.151 34 P CA 1.263 64.362 63.100 -0.002 0.000 0.849 34 P CB -0.175 31.528 31.700 0.005 0.000 0.787 35 C N -1.324 117.961 119.300 -0.024 0.000 2.425 35 C HA -0.118 4.342 4.460 0.000 0.000 0.277 35 C C 2.952 177.891 174.990 -0.085 0.000 1.280 35 C CA 1.789 60.790 59.018 -0.029 0.000 1.744 35 C CB -1.674 26.080 27.740 0.024 0.000 1.989 35 C HN 0.290 nan 8.230 nan 0.000 0.491 36 K N -0.400 119.966 120.400 -0.058 0.000 2.288 36 K HA 0.159 4.479 4.320 0.000 0.000 0.201 36 K C 1.986 178.540 176.600 -0.075 0.000 1.048 36 K CA 1.897 58.136 56.287 -0.080 0.000 0.956 36 K CB -0.865 31.621 32.500 -0.022 0.000 0.746 36 K HN 0.568 nan 8.250 nan 0.000 0.461 37 M N 0.521 120.091 119.600 -0.050 0.000 2.073 37 M HA 0.328 4.808 4.480 0.000 0.000 0.259 37 M C 2.441 178.710 176.300 -0.052 0.000 1.079 37 M CA 1.777 57.054 55.300 -0.039 0.000 1.131 37 M CB -0.990 31.598 32.600 -0.020 0.000 1.316 37 M HN 0.425 nan 8.290 nan 0.000 0.415 38 I N 0.590 121.129 120.570 -0.052 0.000 2.657 38 I HA -0.132 4.038 4.170 0.000 0.000 0.261 38 I C 2.610 178.675 176.117 -0.087 0.000 1.212 38 I CA 1.012 62.281 61.300 -0.053 0.000 1.453 38 I CB -0.365 37.612 38.000 -0.038 0.000 1.092 38 I HN 0.584 nan 8.210 nan 0.000 0.452 39 A N 2.209 124.950 122.820 -0.132 0.000 1.859 39 A HA -0.224 4.096 4.320 0.000 0.000 0.218 39 A C -0.050 177.458 177.584 -0.127 0.000 1.242 39 A CA 2.378 54.303 52.037 -0.187 0.000 0.661 39 A CB -2.250 16.613 19.000 -0.230 0.000 0.842 39 A HN 0.363 nan 8.150 nan 0.000 0.455 40 P HA -0.137 nan 4.420 nan 0.000 0.218 40 P C 1.268 178.539 177.300 -0.048 0.000 1.148 40 P CA 0.971 64.033 63.100 -0.063 0.000 0.822 40 P CB -0.138 31.533 31.700 -0.048 0.000 0.784 41 I N -0.654 119.890 120.570 -0.044 0.000 2.069 41 I HA -0.231 3.939 4.170 0.000 0.000 0.237 41 I C 2.812 178.918 176.117 -0.019 0.000 1.053 41 I CA 1.745 63.029 61.300 -0.026 0.000 1.311 41 I CB -2.002 35.986 38.000 -0.020 0.000 1.030 41 I HN -0.093 nan 8.210 nan 0.000 0.398 42 L N 0.752 121.957 121.223 -0.030 0.000 2.127 42 L HA -0.208 4.132 4.340 0.000 0.000 0.211 42 L C 2.521 179.378 176.870 -0.022 0.000 1.089 42 L CA 3.040 57.867 54.840 -0.021 0.000 0.757 42 L CB -2.528 39.504 42.059 -0.046 0.000 0.899 42 L HN 0.484 nan 8.230 nan 0.000 0.434 43 D N -0.548 119.828 120.400 -0.040 0.000 2.084 43 D HA -0.076 4.564 4.640 0.000 0.000 0.194 43 D C 2.225 178.515 176.300 -0.017 0.000 0.990 43 D CA 2.787 56.767 54.000 -0.034 0.000 0.826 43 D CB -0.574 40.202 40.800 -0.040 0.000 0.971 43 D HN 0.830 nan 8.370 nan 0.000 0.453 44 E N 0.257 120.447 120.200 -0.017 0.000 2.204 44 E HA 0.019 4.369 4.350 0.000 0.000 0.194 44 E C 2.065 178.661 176.600 -0.006 0.000 0.989 44 E CA 0.938 57.328 56.400 -0.018 0.000 0.824 44 E CB -0.526 29.159 29.700 -0.026 0.000 0.756 44 E HN 0.636 nan 8.360 nan 0.000 0.477 45 I N 0.957 121.541 120.570 0.024 0.000 2.286 45 I HA -0.178 3.992 4.170 0.000 0.000 0.248 45 I C 2.913 179.115 176.117 0.142 0.000 1.115 45 I CA 1.455 62.816 61.300 0.101 0.000 1.392 45 I CB -1.319 36.756 38.000 0.125 0.000 1.065 45 I HN 0.394 nan 8.210 nan 0.000 0.418 46 A N 0.936 123.797 122.820 0.068 0.000 1.898 46 A HA -0.221 4.099 4.320 0.000 0.000 0.216 46 A C 2.286 179.901 177.584 0.052 0.000 1.181 46 A CA 2.307 54.377 52.037 0.055 0.000 0.620 46 A CB -1.314 17.689 19.000 0.004 0.000 0.819 46 A HN 0.491 nan 8.150 nan 0.000 0.442 47 D N -1.113 119.299 120.400 0.020 0.000 2.137 47 D HA 0.130 4.770 4.640 0.000 0.000 0.202 47 D C 1.858 178.149 176.300 -0.014 0.000 0.970 47 D CA 1.714 55.715 54.000 0.002 0.000 0.837 47 D CB -0.799 39.993 40.800 -0.013 0.000 0.981 47 D HN 0.703 nan 8.370 nan 0.000 0.475 48 E N -1.681 118.485 120.200 -0.057 0.000 2.505 48 E HA 0.237 4.588 4.350 0.000 0.000 0.197 48 E C 0.645 177.087 176.600 -0.263 0.000 1.111 48 E CA 0.115 56.414 56.400 -0.169 0.000 0.887 48 E CB -1.013 28.541 29.700 -0.243 0.000 0.913 48 E HN 0.888 nan 8.360 nan 0.000 0.517 49 Y N -1.643 118.647 120.300 -0.015 0.000 2.791 49 Y HA 0.174 4.724 4.550 0.000 0.000 0.263 49 Y C 0.897 176.788 175.900 -0.015 0.000 1.089 49 Y CA -0.772 57.320 58.100 -0.014 0.000 1.253 49 Y CB 1.181 39.633 38.460 -0.014 0.000 1.360 49 Y HN 0.246 nan 8.280 nan 0.000 0.569 50 Q N 0.910 120.781 119.800 0.120 0.000 2.304 50 Q HA 0.282 4.622 4.340 0.000 0.000 0.315 50 Q C 1.210 177.246 176.000 0.060 0.000 1.075 50 Q CA 2.082 57.924 55.803 0.065 0.000 0.988 50 Q CB 0.512 29.268 28.738 0.031 0.000 1.146 50 Q HN 0.630 nan 8.270 nan 0.000 0.383 51 G N 1.809 110.633 108.800 0.039 0.000 2.527 51 G HA2 -0.386 3.574 3.960 0.000 0.000 0.218 51 G HA3 -0.386 3.574 3.960 0.000 0.000 0.218 51 G C 0.941 175.856 174.900 0.026 0.000 1.177 51 G CA 0.711 45.828 45.100 0.028 0.000 0.695 51 G HN 0.884 nan 8.290 nan 0.000 0.517 52 K N -0.701 119.727 120.400 0.047 0.000 2.242 52 K HA 0.791 5.111 4.320 0.000 0.000 0.200 52 K C 0.869 177.447 176.600 -0.036 0.000 1.050 52 K CA 1.549 57.846 56.287 0.018 0.000 0.981 52 K CB 0.274 32.806 32.500 0.053 0.000 0.795 52 K HN 1.224 nan 8.250 nan 0.000 0.477 53 L N -0.069 121.136 121.223 -0.031 0.000 2.401 53 L HA 0.685 5.025 4.340 0.000 0.000 0.266 53 L C -0.298 176.554 176.870 -0.030 0.000 0.991 53 L CA -0.102 54.689 54.840 -0.081 0.000 0.818 53 L CB 2.036 43.957 42.059 -0.229 0.000 1.321 53 L HN 0.336 nan 8.230 nan 0.000 0.413 54 T N 3.060 117.590 114.554 -0.040 0.000 2.772 54 T HA 0.638 4.988 4.350 0.000 0.000 0.288 54 T C -0.677 174.000 174.700 -0.038 0.000 0.994 54 T CA -0.566 61.512 62.100 -0.035 0.000 0.951 54 T CB 0.484 69.326 68.868 -0.043 0.000 0.933 54 T HN 0.366 nan 8.240 nan 0.000 0.447 55 V N 2.191 122.082 119.914 -0.038 0.000 2.364 55 V HA 0.770 4.891 4.120 0.000 0.000 0.272 55 V C 0.441 176.490 176.094 -0.074 0.000 1.036 55 V CA -1.201 61.075 62.300 -0.040 0.000 0.880 55 V CB 0.436 32.243 31.823 -0.027 0.000 0.991 55 V HN 1.115 nan 8.190 nan 0.000 0.460 56 A N 4.887 127.670 122.820 -0.061 0.000 2.319 56 A HA 0.672 4.992 4.320 0.000 0.000 0.310 56 A C -0.280 177.290 177.584 -0.025 0.000 1.152 56 A CA -0.768 51.221 52.037 -0.080 0.000 0.783 56 A CB 0.991 19.934 19.000 -0.095 0.000 1.184 56 A HN 0.747 nan 8.150 nan 0.000 0.474 57 K N 1.521 121.921 120.400 0.001 0.000 2.130 57 K HA 0.644 4.964 4.320 0.000 0.000 0.268 57 K C -1.399 175.352 176.600 0.253 0.000 0.983 57 K CA -0.407 55.976 56.287 0.160 0.000 0.893 57 K CB 1.596 34.209 32.500 0.188 0.000 1.066 57 K HN 0.676 nan 8.250 nan 0.000 0.450 58 L N 3.635 125.011 121.223 0.255 0.000 2.482 58 L HA 0.296 4.636 4.340 0.000 0.000 0.269 58 L C -0.957 175.789 176.870 -0.207 0.000 0.967 58 L CA -0.735 54.108 54.840 0.005 0.000 0.851 58 L CB 1.481 43.398 42.059 -0.237 0.000 1.242 58 L HN 0.640 nan 8.230 nan 0.000 0.404 59 N N 4.937 123.350 118.700 -0.479 0.000 2.530 59 N HA 0.177 4.917 4.740 0.000 0.000 0.273 59 N C 0.542 175.778 175.510 -0.457 0.000 1.173 59 N CA -0.173 52.270 53.050 -1.012 0.000 0.967 59 N CB 1.365 39.210 38.487 -1.070 0.000 1.109 59 N HN 0.815 nan 8.380 nan 0.000 0.453 60 I N -0.895 119.473 120.570 -0.336 0.000 3.941 60 I HA 0.321 4.491 4.170 0.000 0.000 0.335 60 I C 0.073 176.166 176.117 -0.040 0.000 1.402 60 I CA -0.138 61.103 61.300 -0.098 0.000 1.112 60 I CB 0.271 38.301 38.000 0.050 0.000 1.043 60 I HN 0.238 nan 8.210 nan 0.000 0.395 61 D N 0.965 121.308 120.400 -0.095 0.000 2.379 61 D HA 0.006 4.646 4.640 0.000 0.000 0.218 61 D C 2.077 178.347 176.300 -0.049 0.000 1.006 61 D CA 0.966 54.968 54.000 0.003 0.000 0.893 61 D CB 0.394 41.227 40.800 0.056 0.000 1.019 61 D HN 0.384 nan 8.370 nan 0.000 0.503 62 Q N -0.474 119.257 119.800 -0.116 0.000 2.376 62 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 62 Q C -0.289 175.665 176.000 -0.076 0.000 0.921 62 Q CA 0.502 56.249 55.803 -0.094 0.000 0.911 62 Q CB 0.612 29.277 28.738 -0.122 0.000 1.032 62 Q HN 0.109 nan 8.270 nan 0.000 0.510 63 N N 1.201 119.847 118.700 -0.090 0.000 2.762 63 N HA 0.142 4.882 4.740 0.000 0.000 0.252 63 N C -2.356 173.120 175.510 -0.056 0.000 1.269 63 N CA -1.005 52.002 53.050 -0.073 0.000 0.799 63 N CB 1.411 39.843 38.487 -0.092 0.000 1.173 63 N HN 0.052 nan 8.380 nan 0.000 0.516 64 P HA 0.060 nan 4.420 nan 0.000 0.245 64 P C 1.081 178.369 177.300 -0.021 0.000 1.212 64 P CA 0.385 63.477 63.100 -0.013 0.000 0.774 64 P CB 0.471 32.166 31.700 -0.008 0.000 0.999 65 G N 0.355 109.130 108.800 -0.042 0.000 2.437 65 G HA2 -0.101 3.859 3.960 0.000 0.000 0.212 65 G HA3 -0.101 3.859 3.960 0.000 0.000 0.212 65 G C 1.369 176.215 174.900 -0.090 0.000 1.174 65 G CA 0.847 45.913 45.100 -0.056 0.000 0.811 65 G HN 0.146 nan 8.290 nan 0.000 0.537 66 T N 2.342 116.817 114.554 -0.132 0.000 2.555 66 T HA -0.139 4.211 4.350 0.000 0.000 0.264 66 T C 2.800 177.433 174.700 -0.112 0.000 1.083 66 T CA 2.132 64.084 62.100 -0.246 0.000 1.179 66 T CB -0.840 67.772 68.868 -0.427 0.000 0.863 66 T HN 0.365 nan 8.240 nan 0.000 0.412 67 A N 2.728 125.635 122.820 0.145 0.000 1.896 67 A HA -0.122 4.198 4.320 0.000 0.000 0.220 67 A C -0.686 176.903 177.584 0.009 0.000 1.206 67 A CA 1.528 53.735 52.037 0.284 0.000 0.647 67 A CB -1.959 17.249 19.000 0.346 0.000 0.828 67 A HN 0.478 nan 8.150 nan 0.000 0.455 68 P HA 0.279 nan 4.420 nan 0.000 0.252 68 P C -0.029 177.198 177.300 -0.122 0.000 1.635 68 P CA 1.529 64.596 63.100 -0.054 0.000 1.206 68 P CB -0.088 31.592 31.700 -0.033 0.000 1.911 69 K N 0.277 120.563 120.400 -0.189 0.000 2.195 69 K HA 0.061 4.381 4.320 0.000 0.000 0.153 69 K C 0.296 176.697 176.600 -0.331 0.000 1.989 69 K CA -0.052 56.051 56.287 -0.306 0.000 1.067 69 K CB -0.463 31.747 32.500 -0.483 0.000 1.964 69 K HN 0.149 nan 8.250 nan 0.000 0.482 70 Y N 1.208 121.477 120.300 -0.052 0.000 2.734 70 Y HA 0.449 4.999 4.550 -0.000 0.000 0.278 70 Y C 1.566 177.399 175.900 -0.112 0.000 1.108 70 Y CA -0.790 57.261 58.100 -0.080 0.000 1.211 70 Y CB 0.568 38.940 38.460 -0.146 0.000 1.182 70 Y HN 0.449 nan 8.280 nan 0.000 0.547 71 G N 0.883 109.698 108.800 0.024 0.000 2.337 71 G HA2 -0.322 3.638 3.960 0.000 0.000 0.290 71 G HA3 -0.322 3.638 3.960 0.000 0.000 0.290 71 G C 0.333 175.223 174.900 -0.017 0.000 1.003 71 G CA 0.056 45.156 45.100 0.000 0.000 0.825 71 G HN 0.289 nan 8.290 nan 0.000 0.509 72 I N -0.153 120.390 120.570 -0.046 0.000 3.045 72 I HA 0.079 4.249 4.170 0.000 0.000 0.306 72 I C 1.605 177.711 176.117 -0.018 0.000 1.232 72 I CA 1.958 63.213 61.300 -0.075 0.000 1.415 72 I CB -0.429 37.504 38.000 -0.111 0.000 1.364 72 I HN 0.524 nan 8.210 nan 0.000 0.538 73 R N 4.851 125.345 120.500 -0.010 0.000 2.531 73 R HA 0.537 4.877 4.340 0.000 0.000 0.316 73 R C 0.604 176.922 176.300 0.029 0.000 0.955 73 R CA 0.491 56.600 56.100 0.016 0.000 1.120 73 R CB 0.500 30.806 30.300 0.010 0.000 1.361 73 R HN 0.804 nan 8.270 nan 0.000 0.534 74 G N -0.103 108.707 108.800 0.018 0.000 2.682 74 G HA2 0.697 4.657 3.960 0.000 0.000 0.290 74 G HA3 0.697 4.657 3.960 0.000 0.000 0.290 74 G C -1.221 173.692 174.900 0.023 0.000 1.425 74 G CA -0.214 44.903 45.100 0.028 0.000 0.807 74 G HN 0.629 nan 8.290 nan 0.000 0.482 75 I N -1.968 118.615 120.570 0.021 0.000 2.841 75 I HA 0.486 4.657 4.170 0.000 0.000 0.298 75 I C -2.729 173.396 176.117 0.013 0.000 1.304 75 I CA -2.563 58.749 61.300 0.021 0.000 1.019 75 I CB 2.847 40.830 38.000 -0.028 0.000 1.282 75 I HN 0.256 nan 8.210 nan 0.000 0.432 76 P HA 0.108 nan 4.420 nan 0.000 0.268 76 P C -0.100 177.257 177.300 0.095 0.000 1.541 76 P CA 0.101 63.253 63.100 0.086 0.000 1.093 76 P CB 0.176 31.918 31.700 0.070 0.000 1.551 77 T N 4.789 119.400 114.554 0.096 0.000 2.867 77 T HA 0.133 4.483 4.350 0.000 0.000 0.297 77 T C 0.528 175.305 174.700 0.127 0.000 0.989 77 T CA 0.513 62.642 62.100 0.047 0.000 1.159 77 T CB -0.065 68.761 68.868 -0.070 0.000 0.928 77 T HN 0.243 nan 8.240 nan 0.000 0.538 78 L N 4.740 126.013 121.223 0.084 0.000 2.313 78 L HA 0.555 4.895 4.340 0.000 0.000 0.283 78 L C -0.841 176.073 176.870 0.073 0.000 1.013 78 L CA -0.971 53.943 54.840 0.122 0.000 0.816 78 L CB 1.323 43.429 42.059 0.078 0.000 1.236 78 L HN 0.351 nan 8.230 nan 0.000 0.419 79 L N 4.355 125.669 121.223 0.152 0.000 2.362 79 L HA 0.471 4.811 4.340 0.000 0.000 0.275 79 L C -0.625 176.305 176.870 0.101 0.000 0.998 79 L CA -0.379 54.490 54.840 0.049 0.000 0.820 79 L CB 1.832 43.924 42.059 0.055 0.000 1.270 79 L HN 0.338 nan 8.230 nan 0.000 0.415 80 L N 3.616 124.812 121.223 -0.045 0.000 2.272 80 L HA 0.551 4.891 4.340 0.000 0.000 0.284 80 L C -0.984 175.832 176.870 -0.091 0.000 1.045 80 L CA 0.153 54.986 54.840 -0.011 0.000 0.842 80 L CB -0.159 41.868 42.059 -0.054 0.000 1.224 80 L HN 0.243 nan 8.230 nan 0.000 0.430 81 F N 4.625 124.550 119.950 -0.042 0.000 2.456 81 F HA 0.529 5.056 4.527 0.000 0.000 0.358 81 F C 1.037 176.809 175.800 -0.046 0.000 1.095 81 F CA 0.484 58.459 58.000 -0.043 0.000 1.216 81 F CB 0.897 39.870 39.000 -0.046 0.000 1.125 81 F HN 0.538 nan 8.300 nan 0.000 0.549 82 K N 3.160 123.572 120.400 0.020 0.000 2.920 82 K HA 0.364 4.684 4.320 0.000 0.000 0.175 82 K C -0.384 176.233 176.600 0.028 0.000 1.099 82 K CA -0.768 55.527 56.287 0.013 0.000 0.939 82 K CB -0.168 32.312 32.500 -0.033 0.000 1.148 82 K HN 0.708 nan 8.250 nan 0.000 0.613 83 N N 0.447 119.191 118.700 0.074 0.000 2.438 83 N HA -0.162 4.578 4.740 0.000 0.000 0.279 83 N C 1.066 176.634 175.510 0.096 0.000 1.343 83 N CA 1.754 54.845 53.050 0.068 0.000 0.632 83 N CB -1.039 37.468 38.487 0.033 0.000 0.902 83 N HN 1.644 nan 8.380 nan 0.000 0.518 84 G N -0.563 108.329 108.800 0.152 0.000 3.246 84 G HA2 -0.370 3.590 3.960 0.000 0.000 0.227 84 G HA3 -0.370 3.590 3.960 0.000 0.000 0.227 84 G C 0.221 175.274 174.900 0.254 0.000 1.291 84 G CA 2.175 47.386 45.100 0.185 0.000 0.900 84 G HN 1.213 nan 8.290 nan 0.000 0.538 85 E N 0.530 120.807 120.200 0.128 0.000 2.243 85 E HA 0.752 5.102 4.350 0.000 0.000 0.260 85 E C 0.242 176.686 176.600 -0.261 0.000 0.985 85 E CA -0.100 56.319 56.400 0.032 0.000 0.858 85 E CB 1.219 30.924 29.700 0.008 0.000 1.210 85 E HN 1.365 nan 8.360 nan 0.000 0.411 86 V N 0.633 120.298 119.914 -0.416 0.000 2.572 86 V HA 0.463 4.583 4.120 0.000 0.000 0.291 86 V C 1.521 177.384 176.094 -0.385 0.000 1.039 86 V CA 0.399 62.271 62.300 -0.713 0.000 1.055 86 V CB 0.266 31.747 31.823 -0.570 0.000 0.969 86 V HN 1.055 nan 8.190 nan 0.000 0.482 87 A N 3.781 126.383 122.820 -0.363 0.000 1.871 87 A HA 0.671 4.991 4.320 0.000 0.000 0.211 87 A C 1.105 178.591 177.584 -0.163 0.000 1.207 87 A CA 1.048 52.967 52.037 -0.197 0.000 0.620 87 A CB -0.026 18.886 19.000 -0.147 0.000 0.860 87 A HN 1.346 nan 8.150 nan 0.000 0.450 88 A N -2.057 120.656 122.820 -0.178 0.000 2.572 88 A HA 0.640 4.960 4.320 0.000 0.000 0.295 88 A C -0.663 176.841 177.584 -0.133 0.000 1.072 88 A CA -0.251 51.710 52.037 -0.127 0.000 0.691 88 A CB 0.991 19.940 19.000 -0.086 0.000 1.291 88 A HN 0.112 nan 8.150 nan 0.000 0.404 89 T N 0.996 115.489 114.554 -0.103 0.000 2.863 89 T HA 0.833 5.183 4.350 0.000 0.000 0.285 89 T C -0.318 174.352 174.700 -0.051 0.000 1.009 89 T CA 0.089 62.135 62.100 -0.089 0.000 0.989 89 T CB 1.557 70.364 68.868 -0.101 0.000 1.004 89 T HN 1.409 nan 8.240 nan 0.000 0.455 90 K N 1.445 121.826 120.400 -0.033 0.000 2.589 90 K HA 0.656 4.976 4.320 0.000 0.000 0.253 90 K C -1.261 175.338 176.600 -0.003 0.000 0.974 90 K CA -0.746 55.532 56.287 -0.016 0.000 0.835 90 K CB 0.967 33.461 32.500 -0.009 0.000 1.272 90 K HN 0.563 nan 8.250 nan 0.000 0.444 91 V N 1.890 121.802 119.914 -0.003 0.000 2.350 91 V HA 0.941 5.061 4.120 0.000 0.000 0.276 91 V C 0.903 177.003 176.094 0.010 0.000 1.028 91 V CA 0.381 62.684 62.300 0.005 0.000 0.860 91 V CB 0.464 32.287 31.823 0.000 0.000 0.990 91 V HN 1.765 nan 8.190 nan 0.000 0.453 92 G N 3.807 112.616 108.800 0.016 0.000 2.369 92 G HA2 0.453 4.413 3.960 0.000 0.000 0.307 92 G HA3 0.453 4.413 3.960 0.000 0.000 0.307 92 G C -0.679 174.228 174.900 0.010 0.000 1.327 92 G CA -0.281 44.827 45.100 0.013 0.000 0.963 92 G HN 1.157 nan 8.290 nan 0.000 0.590 93 A N 0.710 123.534 122.820 0.006 0.000 3.094 93 A HA 0.641 4.961 4.320 0.000 0.000 0.288 93 A C 0.767 178.352 177.584 0.002 0.000 1.519 93 A CA -0.322 51.715 52.037 0.000 0.000 1.227 93 A CB -0.790 18.208 19.000 -0.004 0.000 1.175 93 A HN 0.853 nan 8.150 nan 0.000 0.568 94 L N 1.784 123.010 121.223 0.005 0.000 2.490 94 L HA 0.108 4.448 4.340 0.000 0.000 0.274 94 L C 1.397 178.270 176.870 0.005 0.000 1.201 94 L CA -0.151 54.693 54.840 0.006 0.000 0.869 94 L CB 0.319 42.384 42.059 0.010 0.000 1.123 94 L HN 0.762 nan 8.230 nan 0.000 0.484 95 S N 1.940 117.643 115.700 0.005 0.000 2.580 95 S HA 0.098 4.568 4.470 0.000 0.000 0.266 95 S C 1.284 175.887 174.600 0.005 0.000 1.354 95 S CA 0.105 58.307 58.200 0.002 0.000 1.008 95 S CB 1.112 64.314 63.200 0.002 0.000 0.898 95 S HN 0.688 nan 8.310 nan 0.000 0.555 96 K N 1.101 121.501 120.400 -0.000 0.000 2.442 96 K HA 0.057 4.377 4.320 0.000 0.000 0.199 96 K C 1.892 178.494 176.600 0.004 0.000 1.044 96 K CA 1.719 58.006 56.287 -0.001 0.000 0.941 96 K CB -1.427 31.066 32.500 -0.011 0.000 0.759 96 K HN 0.926 nan 8.250 nan 0.000 0.472 97 G N -0.699 108.104 108.800 0.005 0.000 2.724 97 G HA2 -0.025 3.935 3.960 0.000 0.000 0.205 97 G HA3 -0.025 3.935 3.960 0.000 0.000 0.205 97 G C 1.674 176.584 174.900 0.017 0.000 1.112 97 G CA 0.517 45.622 45.100 0.008 0.000 0.793 97 G HN 0.558 nan 8.290 nan 0.000 0.526 98 Q N 0.037 119.846 119.800 0.015 0.000 2.124 98 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 98 Q C 3.055 179.070 176.000 0.025 0.000 0.977 98 Q CA 1.712 57.524 55.803 0.016 0.000 0.850 98 Q CB -0.480 28.265 28.738 0.010 0.000 0.901 98 Q HN 0.465 nan 8.270 nan 0.000 0.429 99 L N 0.941 122.182 121.223 0.031 0.000 2.056 99 L HA -0.068 4.272 4.340 0.000 0.000 0.207 99 L C 2.568 179.484 176.870 0.077 0.000 1.078 99 L CA 2.517 57.383 54.840 0.044 0.000 0.749 99 L CB -2.309 39.777 42.059 0.046 0.000 0.901 99 L HN 0.355 nan 8.230 nan 0.000 0.433 100 K N 0.250 120.708 120.400 0.096 0.000 2.360 100 K HA 0.070 4.390 4.320 0.000 0.000 0.201 100 K C 2.093 178.763 176.600 0.118 0.000 1.046 100 K CA 2.160 58.542 56.287 0.159 0.000 0.945 100 K CB -1.351 31.205 32.500 0.093 0.000 0.750 100 K HN 0.976 nan 8.250 nan 0.000 0.464 101 E N -1.240 118.998 120.200 0.064 0.000 2.166 101 E HA 0.281 4.631 4.350 0.000 0.000 0.192 101 E C 2.240 178.857 176.600 0.028 0.000 0.967 101 E CA 0.970 57.395 56.400 0.042 0.000 0.840 101 E CB -0.980 28.736 29.700 0.026 0.000 0.795 101 E HN 0.965 nan 8.360 nan 0.000 0.470 102 F N 1.115 121.078 119.950 0.022 0.000 2.259 102 F HA 0.347 4.874 4.527 0.000 0.000 0.298 102 F C 2.945 178.740 175.800 -0.009 0.000 1.088 102 F CA 2.178 60.181 58.000 0.004 0.000 1.358 102 F CB -1.133 37.868 39.000 0.003 0.000 1.040 102 F HN 0.536 nan 8.300 nan 0.000 0.505 103 L N 0.695 121.916 121.223 -0.002 0.000 1.971 103 L HA 0.068 4.408 4.340 0.000 0.000 0.208 103 L C 2.331 179.167 176.870 -0.057 0.000 1.083 103 L CA 2.963 57.769 54.840 -0.058 0.000 0.753 103 L CB -2.106 39.895 42.059 -0.096 0.000 0.893 103 L HN 0.562 nan 8.230 nan 0.000 0.436 104 D N -0.326 120.076 120.400 0.003 0.000 2.200 104 D HA -0.128 4.512 4.640 0.000 0.000 0.192 104 D C 2.167 178.468 176.300 0.002 0.000 1.008 104 D CA 2.867 56.883 54.000 0.027 0.000 0.872 104 D CB -0.760 40.096 40.800 0.094 0.000 0.923 104 D HN 1.286 nan 8.370 nan 0.000 0.447 105 A N -1.013 121.808 122.820 0.001 0.000 2.248 105 A HA 0.042 4.362 4.320 0.000 0.000 0.210 105 A C 1.799 179.370 177.584 -0.021 0.000 1.174 105 A CA 1.441 53.474 52.037 -0.006 0.000 0.750 105 A CB -0.111 18.887 19.000 -0.004 0.000 0.780 105 A HN 0.566 nan 8.150 nan 0.000 0.478 106 N N -2.084 116.596 118.700 -0.035 0.000 2.200 106 N HA 0.154 4.894 4.740 0.000 0.000 0.233 106 N C -0.117 175.357 175.510 -0.060 0.000 1.236 106 N CA -0.099 52.923 53.050 -0.048 0.000 0.845 106 N CB 0.390 38.842 38.487 -0.057 0.000 1.257 106 N HN 0.390 nan 8.380 nan 0.000 0.472 107 L N 0.000 121.177 121.223 -0.076 0.000 2.949 107 L HA 0.000 4.340 4.340 0.000 0.000 0.249 107 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 107 L CB 0.000 41.931 42.059 -0.212 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502