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 3frw_1_F DATA FIRST_RESID 3 DATA SEQUENCE KKIRTEEVDH LFEAILCLKN KEECYTFFED VCTINELLSL SQRFEVAKXL DATA SEQUENCE TDKRTYLDIS EKTGASTATI SRVNRSLNYG NDGYEXVFSR XKEK 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 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 K N 2.761 123.154 120.400 -0.011 0.000 2.316 4 K HA 0.173 4.493 4.320 -0.000 0.000 0.289 4 K C 0.984 177.571 176.600 -0.023 0.000 1.070 4 K CA -0.111 56.168 56.287 -0.014 0.000 0.928 4 K CB 0.538 33.028 32.500 -0.018 0.000 1.039 4 K HN 0.314 nan 8.250 nan 0.000 0.480 5 I N 1.221 121.781 120.570 -0.017 0.000 3.462 5 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 5 I C 0.439 176.528 176.117 -0.046 0.000 1.236 5 I CA -0.274 61.008 61.300 -0.030 0.000 1.418 5 I CB 0.141 38.141 38.000 0.001 0.000 1.102 5 I HN 0.310 nan 8.210 nan 0.000 0.441 6 R N 3.533 124.019 120.500 -0.023 0.000 2.878 6 R HA 0.224 4.564 4.340 -0.000 0.000 0.239 6 R C -0.380 175.888 176.300 -0.053 0.000 1.515 6 R CA 0.163 56.250 56.100 -0.022 0.000 1.210 6 R CB -0.194 30.108 30.300 0.003 0.000 1.209 6 R HN 0.492 nan 8.270 nan 0.000 0.610 7 T N -3.330 111.165 114.554 -0.097 0.000 2.896 7 T HA 0.212 4.562 4.350 -0.000 0.000 0.297 7 T C 0.970 175.559 174.700 -0.186 0.000 1.108 7 T CA -1.053 60.975 62.100 -0.120 0.000 1.004 7 T CB 2.008 70.803 68.868 -0.122 0.000 1.159 7 T HN 0.282 nan 8.240 nan 0.000 0.499 8 E N 0.376 120.450 120.200 -0.210 0.000 2.130 8 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 8 E C 1.614 177.820 176.600 -0.657 0.000 0.998 8 E CA 1.694 57.864 56.400 -0.383 0.000 0.806 8 E CB -0.018 29.493 29.700 -0.315 0.000 0.738 8 E HN 0.705 nan 8.360 nan 0.000 0.459 9 E N 0.144 120.100 120.200 -0.407 0.000 2.058 9 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 9 E C 2.150 178.576 176.600 -0.290 0.000 0.997 9 E CA 0.916 57.131 56.400 -0.309 0.000 0.801 9 E CB -0.273 29.333 29.700 -0.157 0.000 0.746 9 E HN 0.046 nan 8.360 nan 0.000 0.450 10 V N 1.717 121.434 119.914 -0.328 0.000 2.343 10 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 10 V C 1.504 177.239 176.094 -0.597 0.000 1.051 10 V CA 1.945 63.935 62.300 -0.517 0.000 1.036 10 V CB -0.568 30.939 31.823 -0.528 0.000 0.654 10 V HN 0.225 nan 8.190 nan 0.000 0.451 11 D N -0.613 119.573 120.400 -0.356 0.000 2.116 11 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 11 D C 2.101 178.400 176.300 -0.002 0.000 0.998 11 D CA 1.681 55.601 54.000 -0.133 0.000 0.836 11 D CB -0.379 40.362 40.800 -0.099 0.000 0.951 11 D HN 0.503 nan 8.370 nan 0.000 0.449 12 H N -0.128 118.895 119.070 -0.079 0.000 2.389 12 H HA -0.024 4.532 4.556 0.000 0.000 0.299 12 H C 2.193 177.498 175.328 -0.038 0.000 1.081 12 H CA 0.390 56.412 56.048 -0.043 0.000 1.345 12 H CB -0.691 29.047 29.762 -0.040 0.000 1.393 12 H HN 0.131 nan 8.280 nan 0.000 0.520 13 L N 0.089 121.329 121.223 0.027 0.000 2.046 13 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 13 L C 1.834 178.787 176.870 0.138 0.000 1.077 13 L CA 1.470 56.333 54.840 0.037 0.000 0.747 13 L CB -0.681 41.339 42.059 -0.064 0.000 0.896 13 L HN -0.051 nan 8.230 nan 0.000 0.432 14 F N 0.414 120.380 119.950 0.026 0.000 2.186 14 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 14 F C 2.632 178.414 175.800 -0.031 0.000 1.090 14 F CA 1.276 59.277 58.000 0.002 0.000 1.307 14 F CB -1.070 37.932 39.000 0.004 0.000 1.019 14 F HN 0.338 nan 8.300 nan 0.000 0.489 15 E N 0.195 120.499 120.200 0.174 0.000 2.110 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 15 E C 2.340 178.918 176.600 -0.037 0.000 0.988 15 E CA 1.086 57.524 56.400 0.063 0.000 0.804 15 E CB -0.078 29.659 29.700 0.063 0.000 0.745 15 E HN 0.265 nan 8.360 nan 0.000 0.458 16 A N 0.936 123.706 122.820 -0.084 0.000 1.873 16 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 16 A C 2.147 179.478 177.584 -0.421 0.000 1.186 16 A CA 1.261 53.124 52.037 -0.289 0.000 0.616 16 A CB -0.593 18.183 19.000 -0.374 0.000 0.823 16 A HN 0.313 nan 8.150 nan 0.000 0.442 17 I N -0.295 120.104 120.570 -0.285 0.000 2.226 17 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 17 I C 2.181 178.225 176.117 -0.121 0.000 1.100 17 I CA 1.132 62.310 61.300 -0.204 0.000 1.374 17 I CB -0.278 37.770 38.000 0.080 0.000 1.057 17 I HN 0.271 nan 8.210 nan 0.000 0.413 18 L N -0.634 120.543 121.223 -0.077 0.000 2.275 18 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 18 L C 2.444 179.268 176.870 -0.077 0.000 1.119 18 L CA 0.589 55.391 54.840 -0.064 0.000 0.790 18 L CB -0.524 41.511 42.059 -0.039 0.000 0.919 18 L HN 0.382 nan 8.230 nan 0.000 0.443 19 C N -0.276 118.956 119.300 -0.114 0.000 2.448 19 C HA 0.040 4.500 4.460 -0.000 0.000 0.280 19 C C 1.470 176.396 174.990 -0.107 0.000 1.398 19 C CA -0.472 58.479 59.018 -0.112 0.000 1.774 19 C CB -0.857 26.794 27.740 -0.150 0.000 1.888 19 C HN 0.208 nan 8.230 nan 0.000 0.519 20 L N 2.155 123.301 121.223 -0.127 0.000 2.416 20 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 20 L C 1.311 178.159 176.870 -0.036 0.000 1.161 20 L CA 0.451 55.240 54.840 -0.085 0.000 0.845 20 L CB 0.405 42.419 42.059 -0.075 0.000 1.119 20 L HN 0.322 nan 8.230 nan 0.000 0.464 21 K N 0.760 121.152 120.400 -0.014 0.000 2.402 21 K HA 0.223 4.543 4.320 -0.000 0.000 0.204 21 K C -0.494 176.112 176.600 0.011 0.000 1.056 21 K CA -0.220 56.064 56.287 -0.005 0.000 1.069 21 K CB 0.413 32.908 32.500 -0.008 0.000 0.888 21 K HN 0.741 nan 8.250 nan 0.000 0.546 22 N N -0.268 118.448 118.700 0.027 0.000 2.927 22 N HA 0.166 4.906 4.740 -0.000 0.000 0.248 22 N C -0.211 175.337 175.510 0.064 0.000 1.443 22 N CA -0.963 52.112 53.050 0.041 0.000 0.870 22 N CB 1.081 39.595 38.487 0.044 0.000 1.444 22 N HN -0.258 nan 8.380 nan 0.000 0.519 23 K N -0.548 119.899 120.400 0.078 0.000 2.113 23 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 23 K C 0.912 177.641 176.600 0.215 0.000 1.047 23 K CA 1.517 57.871 56.287 0.112 0.000 0.928 23 K CB -0.044 32.556 32.500 0.167 0.000 0.716 23 K HN 0.481 nan 8.250 nan 0.000 0.446 24 E N 0.872 121.189 120.200 0.196 0.000 2.051 24 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 24 E C 1.878 178.600 176.600 0.204 0.000 0.991 24 E CA 1.280 57.810 56.400 0.216 0.000 0.799 24 E CB -0.090 29.685 29.700 0.124 0.000 0.748 24 E HN 0.406 nan 8.360 nan 0.000 0.449 25 E N 0.042 120.325 120.200 0.138 0.000 2.153 25 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 25 E C 2.301 178.999 176.600 0.163 0.000 0.988 25 E CA 1.013 57.485 56.400 0.120 0.000 0.811 25 E CB -0.181 29.555 29.700 0.060 0.000 0.746 25 E HN 0.225 nan 8.360 nan 0.000 0.466 26 C N 0.429 119.829 119.300 0.166 0.000 2.432 26 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 26 C C 2.422 177.566 174.990 0.257 0.000 1.249 26 C CA 0.502 59.673 59.018 0.255 0.000 1.725 26 C CB -1.067 26.740 27.740 0.111 0.000 2.028 26 C HN 0.433 nan 8.230 nan 0.000 0.477 27 Y N 1.511 121.935 120.300 0.207 0.000 2.128 27 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 27 Y C 2.809 178.798 175.900 0.148 0.000 1.154 27 Y CA 2.184 60.380 58.100 0.160 0.000 1.149 27 Y CB -1.325 37.191 38.460 0.094 0.000 0.976 27 Y HN 0.297 nan 8.280 nan 0.000 0.505 28 T N 0.277 115.000 114.554 0.281 0.000 2.607 28 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 28 T C 1.643 176.442 174.700 0.164 0.000 1.049 28 T CA 1.909 64.121 62.100 0.187 0.000 1.162 28 T CB -0.838 68.121 68.868 0.152 0.000 0.863 28 T HN 0.329 nan 8.240 nan 0.000 0.424 29 F N 0.724 120.671 119.950 -0.004 0.000 2.098 29 F HA 0.084 4.611 4.527 -0.000 0.000 0.294 29 F C 1.795 177.498 175.800 -0.162 0.000 1.107 29 F CA 0.913 58.830 58.000 -0.139 0.000 1.234 29 F CB -0.485 38.340 39.000 -0.292 0.000 1.002 29 F HN 0.080 nan 8.300 nan 0.000 0.472 30 F N 1.098 121.054 119.950 0.010 0.000 2.234 30 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 30 F C 2.342 178.069 175.800 -0.121 0.000 1.087 30 F CA 1.504 59.431 58.000 -0.120 0.000 1.340 30 F CB -0.808 38.176 39.000 -0.027 0.000 1.031 30 F HN 0.051 nan 8.300 nan 0.000 0.500 31 E N -0.021 120.249 120.200 0.118 0.000 2.110 31 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 31 E C 1.622 178.211 176.600 -0.018 0.000 0.988 31 E CA 1.329 57.777 56.400 0.079 0.000 0.804 31 E CB -0.123 29.651 29.700 0.122 0.000 0.745 31 E HN 0.322 nan 8.360 nan 0.000 0.458 32 D N -0.304 120.034 120.400 -0.102 0.000 2.123 32 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 32 D C 1.889 178.061 176.300 -0.212 0.000 0.976 32 D CA 0.796 54.705 54.000 -0.152 0.000 0.831 32 D CB 0.085 40.779 40.800 -0.177 0.000 0.974 32 D HN 0.025 nan 8.370 nan 0.000 0.469 33 V N 0.098 119.796 119.914 -0.360 0.000 2.878 33 V HA 0.003 4.123 4.120 -0.000 0.000 0.250 33 V C 1.032 177.044 176.094 -0.136 0.000 1.075 33 V CA 0.484 62.580 62.300 -0.339 0.000 1.096 33 V CB 0.227 31.677 31.823 -0.621 0.000 0.724 33 V HN 0.145 nan 8.190 nan 0.000 0.467 34 C N 0.509 119.773 119.300 -0.060 0.000 2.470 34 C HA 0.628 5.088 4.460 -0.000 0.000 0.341 34 C C 1.071 176.066 174.990 0.009 0.000 1.190 34 C CA -0.721 58.305 59.018 0.012 0.000 1.904 34 C CB 1.364 29.150 27.740 0.076 0.000 2.354 34 C HN 0.571 nan 8.230 nan 0.000 0.509 35 T N -0.778 113.785 114.554 0.015 0.000 2.788 35 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 35 T C 1.221 175.939 174.700 0.029 0.000 1.007 35 T CA -0.375 61.735 62.100 0.017 0.000 1.005 35 T CB 0.369 69.245 68.868 0.015 0.000 1.012 35 T HN 0.490 nan 8.240 nan 0.000 0.530 36 I N 1.149 121.737 120.570 0.031 0.000 2.151 36 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 36 I C 2.530 178.667 176.117 0.034 0.000 1.080 36 I CA 1.518 62.841 61.300 0.038 0.000 1.339 36 I CB -0.551 37.470 38.000 0.035 0.000 1.039 36 I HN 0.616 nan 8.210 nan 0.000 0.409 37 N N 0.662 119.379 118.700 0.027 0.000 2.120 37 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 37 N C 1.759 177.284 175.510 0.026 0.000 1.024 37 N CA 1.303 54.368 53.050 0.026 0.000 0.852 37 N CB -0.217 38.283 38.487 0.022 0.000 1.003 37 N HN 0.421 nan 8.380 nan 0.000 0.424 38 E N -0.227 119.989 120.200 0.026 0.000 2.072 38 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 38 E C 1.704 178.316 176.600 0.019 0.000 0.985 38 E CA 0.524 56.940 56.400 0.026 0.000 0.801 38 E CB -0.101 29.617 29.700 0.030 0.000 0.750 38 E HN 0.115 nan 8.360 nan 0.000 0.452 39 L N 0.874 122.108 121.223 0.018 0.000 2.093 39 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 39 L C 1.963 178.830 176.870 -0.004 0.000 1.085 39 L CA 1.465 56.299 54.840 -0.010 0.000 0.755 39 L CB -0.299 41.764 42.059 0.007 0.000 0.904 39 L HN 0.144 nan 8.230 nan 0.000 0.435 40 L N -1.550 119.686 121.223 0.021 0.000 2.093 40 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 40 L C 2.430 179.320 176.870 0.033 0.000 1.085 40 L CA 1.159 56.017 54.840 0.031 0.000 0.755 40 L CB -0.557 41.523 42.059 0.036 0.000 0.904 40 L HN 0.213 nan 8.230 nan 0.000 0.435 41 S N 0.119 115.838 115.700 0.031 0.000 2.368 41 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 41 S C 1.962 176.592 174.600 0.050 0.000 1.030 41 S CA 1.155 59.378 58.200 0.039 0.000 0.999 41 S CB -0.258 62.964 63.200 0.037 0.000 0.844 41 S HN 0.282 nan 8.310 nan 0.000 0.459 42 L N 0.969 122.213 121.223 0.035 0.000 2.017 42 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 42 L C 2.738 179.654 176.870 0.078 0.000 1.073 42 L CA 1.324 56.188 54.840 0.040 0.000 0.745 42 L CB -0.661 41.378 42.059 -0.034 0.000 0.894 42 L HN 0.331 nan 8.230 nan 0.000 0.432 43 S N -0.705 115.021 115.700 0.043 0.000 2.382 43 S HA -0.275 4.195 4.470 -0.000 0.000 0.228 43 S C 2.018 176.703 174.600 0.141 0.000 1.027 43 S CA 1.591 59.843 58.200 0.088 0.000 0.991 43 S CB -0.132 63.095 63.200 0.046 0.000 0.823 43 S HN 0.442 nan 8.310 nan 0.000 0.469 44 Q N 0.103 119.959 119.800 0.093 0.000 2.079 44 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 44 Q C 2.403 178.451 176.000 0.080 0.000 0.974 44 Q CA 1.149 56.995 55.803 0.072 0.000 0.840 44 Q CB -0.077 28.688 28.738 0.044 0.000 0.898 44 Q HN 0.526 nan 8.270 nan 0.000 0.430 45 R N -0.668 119.902 120.500 0.116 0.000 2.096 45 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 45 R C 2.118 178.520 176.300 0.169 0.000 1.127 45 R CA 1.482 57.661 56.100 0.132 0.000 0.968 45 R CB -0.317 30.096 30.300 0.189 0.000 0.861 45 R HN 0.266 nan 8.270 nan 0.000 0.440 46 F N 1.710 121.722 119.950 0.104 0.000 2.113 46 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 46 F C 2.331 178.183 175.800 0.086 0.000 1.103 46 F CA 1.559 59.654 58.000 0.158 0.000 1.248 46 F CB -0.163 38.927 39.000 0.150 0.000 0.999 46 F HN -0.010 nan 8.300 nan 0.000 0.475 47 E N -0.302 119.942 120.200 0.074 0.000 2.077 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 47 E C 2.283 178.791 176.600 -0.154 0.000 0.989 47 E CA 1.520 57.883 56.400 -0.062 0.000 0.800 47 E CB -0.193 29.508 29.700 0.002 0.000 0.746 47 E HN 0.277 nan 8.360 nan 0.000 0.452 48 V N 1.188 121.026 119.914 -0.126 0.000 2.332 48 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 48 V C 2.412 178.342 176.094 -0.272 0.000 1.055 48 V CA 1.916 64.106 62.300 -0.183 0.000 1.038 48 V CB -0.791 30.942 31.823 -0.149 0.000 0.651 48 V HN 0.405 nan 8.190 nan 0.000 0.450 49 A N -0.379 122.227 122.820 -0.357 0.000 1.902 49 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 49 A C 1.631 179.005 177.584 -0.350 0.000 1.181 49 A CA 1.516 53.252 52.037 -0.501 0.000 0.623 49 A CB -0.318 18.009 19.000 -1.122 0.000 0.818 49 A HN 0.473 nan 8.150 nan 0.000 0.443 53 T N -3.098 111.342 114.554 -0.190 0.000 2.867 53 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 53 T C 1.065 175.668 174.700 -0.161 0.000 1.057 53 T CA 1.556 63.562 62.100 -0.156 0.000 1.136 53 T CB -0.220 68.551 68.868 -0.163 0.000 0.874 53 T HN 0.083 nan 8.240 nan 0.000 0.466 54 D N 1.532 121.811 120.400 -0.201 0.000 2.332 54 D HA 0.075 4.715 4.640 -0.000 0.000 0.244 54 D C 0.609 176.842 176.300 -0.111 0.000 1.136 54 D CA 0.185 54.088 54.000 -0.161 0.000 0.884 54 D CB -0.044 40.643 40.800 -0.188 0.000 0.906 54 D HN 0.285 nan 8.370 nan 0.000 0.520 55 K N -0.130 120.213 120.400 -0.095 0.000 3.274 55 K HA -0.215 4.105 4.320 -0.000 0.000 0.305 55 K C 0.290 176.860 176.600 -0.051 0.000 1.225 55 K CA 0.488 56.738 56.287 -0.061 0.000 0.904 55 K CB -1.246 31.227 32.500 -0.045 0.000 1.227 55 K HN 0.278 nan 8.250 nan 0.000 0.453 56 R N 0.949 121.404 120.500 -0.074 0.000 2.679 56 R HA 0.057 4.397 4.340 -0.000 0.000 0.268 56 R C 0.828 177.109 176.300 -0.032 0.000 1.044 56 R CA 0.326 56.389 56.100 -0.061 0.000 1.105 56 R CB 0.328 30.575 30.300 -0.087 0.000 0.989 56 R HN 0.206 nan 8.270 nan 0.000 0.447 57 T N 0.936 115.489 114.554 -0.001 0.000 2.899 57 T HA 0.041 4.391 4.350 -0.000 0.000 0.295 57 T C 1.325 176.071 174.700 0.077 0.000 1.033 57 T CA -0.185 61.951 62.100 0.059 0.000 1.084 57 T CB 0.294 69.194 68.868 0.053 0.000 0.979 57 T HN 0.413 nan 8.240 nan 0.000 0.532 58 Y N 2.550 122.832 120.300 -0.029 0.000 2.193 58 Y HA -0.107 4.443 4.550 -0.000 0.000 0.285 58 Y C 2.162 178.050 175.900 -0.020 0.000 1.166 58 Y CA 1.422 59.507 58.100 -0.024 0.000 1.181 58 Y CB -0.198 38.252 38.460 -0.017 0.000 0.976 58 Y HN 0.496 nan 8.280 nan 0.000 0.520 59 L N -0.131 121.176 121.223 0.140 0.000 1.976 59 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 59 L C 1.649 178.537 176.870 0.031 0.000 1.071 59 L CA 2.222 57.105 54.840 0.071 0.000 0.746 59 L CB -0.764 41.325 42.059 0.050 0.000 0.890 59 L HN 0.174 nan 8.230 nan 0.000 0.432 60 D N 0.289 120.698 120.400 0.016 0.000 2.133 60 D HA -0.262 4.378 4.640 -0.000 0.000 0.192 60 D C 2.167 178.453 176.300 -0.025 0.000 1.001 60 D CA 1.801 55.796 54.000 -0.008 0.000 0.844 60 D CB -0.254 40.535 40.800 -0.019 0.000 0.944 60 D HN 0.417 nan 8.370 nan 0.000 0.447 61 I N -0.034 120.511 120.570 -0.042 0.000 2.202 61 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 61 I C 2.494 178.577 176.117 -0.058 0.000 1.091 61 I CA 0.870 62.121 61.300 -0.082 0.000 1.368 61 I CB -0.262 37.638 38.000 -0.168 0.000 1.058 61 I HN -0.068 nan 8.210 nan 0.000 0.410 62 S N 0.051 115.735 115.700 -0.028 0.000 2.383 62 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 62 S C 1.956 176.556 174.600 -0.001 0.000 1.030 62 S CA 1.747 59.946 58.200 -0.003 0.000 1.002 62 S CB -0.188 63.032 63.200 0.034 0.000 0.829 62 S HN 0.389 nan 8.310 nan 0.000 0.467 63 E N 0.242 120.442 120.200 -0.001 0.000 2.047 63 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 63 E C 2.001 178.597 176.600 -0.007 0.000 0.987 63 E CA 1.258 57.657 56.400 -0.001 0.000 0.799 63 E CB -0.059 29.640 29.700 -0.001 0.000 0.752 63 E HN 0.333 nan 8.360 nan 0.000 0.449 64 K N -0.427 119.963 120.400 -0.016 0.000 2.167 64 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 64 K C 1.761 178.352 176.600 -0.015 0.000 1.052 64 K CA 1.750 58.026 56.287 -0.018 0.000 0.956 64 K CB 0.012 32.495 32.500 -0.029 0.000 0.735 64 K HN 0.220 nan 8.250 nan 0.000 0.451 65 T N -4.439 110.104 114.554 -0.020 0.000 2.990 65 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 65 T C 1.340 176.038 174.700 -0.004 0.000 1.041 65 T CA 0.237 62.329 62.100 -0.013 0.000 1.010 65 T CB 0.102 68.955 68.868 -0.026 0.000 1.003 65 T HN 0.265 nan 8.240 nan 0.000 0.499 66 G N 2.016 110.814 108.800 -0.004 0.000 2.258 66 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.274 66 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.274 66 G C 0.301 175.203 174.900 0.004 0.000 1.021 66 G CA 0.068 45.170 45.100 0.003 0.000 0.798 66 G HN 1.240 nan 8.290 nan 0.000 0.507 67 A N 0.267 123.083 122.820 -0.006 0.000 2.477 67 A HA 0.661 4.981 4.320 -0.000 0.000 0.246 67 A C 1.155 178.744 177.584 0.009 0.000 1.078 67 A CA 0.768 52.802 52.037 -0.005 0.000 0.770 67 A CB 0.271 19.253 19.000 -0.031 0.000 1.011 67 A HN 1.972 nan 8.150 nan 0.000 0.494 68 S N 2.282 117.995 115.700 0.022 0.000 2.579 68 S HA 0.122 4.592 4.470 -0.000 0.000 0.275 68 S C 1.190 175.825 174.600 0.060 0.000 1.345 68 S CA 0.273 58.497 58.200 0.039 0.000 1.031 68 S CB 0.435 63.658 63.200 0.038 0.000 0.892 68 S HN 0.686 nan 8.310 nan 0.000 0.529 69 T N 2.243 116.854 114.554 0.095 0.000 2.737 69 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 69 T C 2.140 176.929 174.700 0.149 0.000 1.040 69 T CA 1.776 63.977 62.100 0.168 0.000 1.142 69 T CB -0.916 68.038 68.868 0.144 0.000 0.861 69 T HN 0.846 nan 8.240 nan 0.000 0.456 70 A N 0.998 123.874 122.820 0.093 0.000 1.902 70 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 70 A C 2.575 180.201 177.584 0.070 0.000 1.181 70 A CA 2.119 54.203 52.037 0.079 0.000 0.623 70 A CB -1.189 17.845 19.000 0.057 0.000 0.818 70 A HN 0.467 nan 8.150 nan 0.000 0.443 71 T N 0.282 114.867 114.554 0.051 0.000 2.737 71 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 71 T C 1.784 176.488 174.700 0.005 0.000 1.038 71 T CA 1.569 63.688 62.100 0.031 0.000 1.144 71 T CB -0.419 68.461 68.868 0.020 0.000 0.866 71 T HN 0.447 nan 8.240 nan 0.000 0.434 72 I N 0.946 121.498 120.570 -0.030 0.000 2.226 72 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 72 I C 2.748 178.829 176.117 -0.061 0.000 1.100 72 I CA 0.978 62.184 61.300 -0.157 0.000 1.374 72 I CB -0.463 37.301 38.000 -0.394 0.000 1.057 72 I HN 0.221 nan 8.210 nan 0.000 0.413 73 S N 0.819 116.583 115.700 0.107 0.000 2.370 73 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 73 S C 2.243 176.910 174.600 0.112 0.000 1.033 73 S CA 1.348 59.651 58.200 0.173 0.000 1.011 73 S CB -0.159 63.149 63.200 0.180 0.000 0.852 73 S HN 0.324 nan 8.310 nan 0.000 0.457 74 R N 0.069 120.620 120.500 0.084 0.000 2.075 74 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 74 R C 2.307 178.664 176.300 0.095 0.000 1.126 74 R CA 1.496 57.649 56.100 0.090 0.000 0.963 74 R CB -0.718 29.630 30.300 0.079 0.000 0.858 74 R HN 0.353 nan 8.270 nan 0.000 0.435 75 V N 1.800 121.748 119.914 0.058 0.000 2.295 75 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 75 V C 1.998 178.100 176.094 0.013 0.000 1.049 75 V CA 1.946 64.269 62.300 0.038 0.000 1.024 75 V CB -0.679 31.099 31.823 -0.075 0.000 0.648 75 V HN 0.332 nan 8.190 nan 0.000 0.447 76 N N 0.274 118.969 118.700 -0.009 0.000 2.104 76 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 76 N C 1.880 177.421 175.510 0.052 0.000 1.024 76 N CA 1.566 54.619 53.050 0.005 0.000 0.853 76 N CB -0.270 38.245 38.487 0.048 0.000 1.008 76 N HN 0.297 nan 8.380 nan 0.000 0.424 77 R N 0.099 120.671 120.500 0.121 0.000 2.096 77 R HA 0.100 4.440 4.340 -0.000 0.000 0.235 77 R C 2.061 178.483 176.300 0.204 0.000 1.127 77 R CA 1.556 57.786 56.100 0.217 0.000 0.968 77 R CB -0.668 29.767 30.300 0.225 0.000 0.861 77 R HN 0.119 nan 8.270 nan 0.000 0.440 78 S N 0.363 116.166 115.700 0.171 0.000 2.348 78 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 78 S C 1.819 176.522 174.600 0.171 0.000 1.033 78 S CA 1.394 59.713 58.200 0.198 0.000 1.010 78 S CB -0.332 63.052 63.200 0.306 0.000 0.891 78 S HN 0.268 nan 8.310 nan 0.000 0.442 79 L N 1.772 123.079 121.223 0.139 0.000 2.043 79 L HA -0.209 4.130 4.340 -0.000 0.000 0.212 79 L C 2.198 179.048 176.870 -0.034 0.000 1.075 79 L CA 1.118 56.002 54.840 0.072 0.000 0.752 79 L CB -0.713 41.342 42.059 -0.007 0.000 0.891 79 L HN 0.297 nan 8.230 nan 0.000 0.432 80 N N -1.125 117.482 118.700 -0.155 0.000 2.250 80 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 80 N C 1.231 176.426 175.510 -0.525 0.000 1.017 80 N CA 1.347 54.114 53.050 -0.471 0.000 0.866 80 N CB 0.039 37.989 38.487 -0.894 0.000 0.985 80 N HN 0.401 nan 8.380 nan 0.000 0.429 81 Y N -0.904 119.429 120.300 0.054 0.000 2.563 81 Y HA 0.438 4.988 4.550 0.000 0.000 0.250 81 Y C 1.554 177.479 175.900 0.040 0.000 1.126 81 Y CA -0.549 57.576 58.100 0.042 0.000 1.231 81 Y CB -0.029 38.453 38.460 0.038 0.000 1.288 81 Y HN -0.135 nan 8.280 nan 0.000 0.537 82 G N 0.361 109.249 108.800 0.147 0.000 2.624 82 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 82 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 82 G C 0.704 175.640 174.900 0.060 0.000 1.506 82 G CA -0.273 44.888 45.100 0.102 0.000 1.072 82 G HN 0.132 nan 8.290 nan 0.000 0.568 83 N N 0.543 119.258 118.700 0.024 0.000 2.280 83 N HA 0.081 4.821 4.740 -0.000 0.000 0.192 83 N C -0.122 175.381 175.510 -0.010 0.000 1.109 83 N CA 0.270 53.320 53.050 -0.000 0.000 0.855 83 N CB 0.363 38.833 38.487 -0.028 0.000 0.974 83 N HN 0.472 nan 8.380 nan 0.000 0.482 84 D N -0.736 119.668 120.400 0.007 0.000 2.983 84 D HA -0.159 4.481 4.640 -0.000 0.000 0.225 84 D C 1.258 177.535 176.300 -0.038 0.000 1.174 84 D CA 0.902 54.908 54.000 0.010 0.000 0.831 84 D CB -1.244 39.563 40.800 0.013 0.000 1.104 84 D HN 0.442 nan 8.370 nan 0.000 0.421 85 G N -0.397 108.339 108.800 -0.107 0.000 2.440 85 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 85 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 85 G C 1.282 176.028 174.900 -0.256 0.000 1.154 85 G CA 0.929 45.907 45.100 -0.202 0.000 0.767 85 G HN 0.357 nan 8.290 nan 0.000 0.552 86 Y N 0.962 121.142 120.300 -0.200 0.000 2.097 86 Y HA -0.001 4.549 4.550 -0.000 0.000 0.282 86 Y C 1.928 177.447 175.900 -0.636 0.000 1.152 86 Y CA 0.931 58.740 58.100 -0.485 0.000 1.136 86 Y CB -0.568 37.713 38.460 -0.298 0.000 0.975 86 Y HN 0.300 nan 8.280 nan 0.000 0.498 90 F N 2.814 122.834 119.950 0.116 0.000 2.134 90 F HA 0.033 4.560 4.527 0.000 0.000 0.299 90 F C 2.750 178.575 175.800 0.042 0.000 1.097 90 F CA 2.132 60.173 58.000 0.067 0.000 1.264 90 F CB -1.255 37.755 39.000 0.017 0.000 1.001 90 F HN 0.254 nan 8.300 nan 0.000 0.479 91 S N -0.468 115.355 115.700 0.206 0.000 2.353 91 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 91 S C 1.389 176.044 174.600 0.091 0.000 1.035 91 S CA 0.706 58.975 58.200 0.116 0.000 1.025 91 S CB -0.324 62.920 63.200 0.073 0.000 0.902 91 S HN 0.168 nan 8.310 nan 0.000 0.440 95 E N 0.821 121.047 120.200 0.043 0.000 2.150 95 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 95 E C 0.015 176.630 176.600 0.025 0.000 0.985 95 E CA 1.116 57.534 56.400 0.030 0.000 0.814 95 E CB 0.242 29.959 29.700 0.027 0.000 0.752 95 E HN -0.055 nan 8.360 nan 0.000 0.466 96 K N 0.000 120.418 120.400 0.029 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.302 56.287 0.026 0.000 0.838 96 K CB 0.000 32.513 32.500 0.021 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543