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 1udv_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLNEIVVRKT KNVEDHVLDV IVLFNQGIDE VILKGTGREI SKAVDVYNSL DATA SEQUENCE KDRLGDGVQL VNVQTGSEVR DRRRISYILL RLKRVY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.602 176.600 0.003 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 L N 1.672 122.899 121.223 0.008 0.000 2.878 5 L HA 0.249 4.589 4.340 -0.000 0.000 0.253 5 L C 0.651 177.530 176.870 0.016 0.000 1.135 5 L CA 0.161 55.007 54.840 0.010 0.000 0.943 5 L CB 0.812 42.878 42.059 0.012 0.000 1.307 5 L HN 0.213 nan 8.230 nan 0.000 0.545 6 N N 0.451 119.164 118.700 0.021 0.000 2.282 6 N HA 0.016 4.756 4.740 -0.000 0.000 0.240 6 N C -0.172 175.353 175.510 0.026 0.000 1.182 6 N CA -0.248 52.821 53.050 0.032 0.000 0.874 6 N CB 0.455 38.973 38.487 0.053 0.000 1.126 6 N HN 0.437 nan 8.380 nan 0.000 0.516 7 E N 0.697 120.906 120.200 0.015 0.000 2.171 7 E HA 0.423 4.773 4.350 -0.000 0.000 0.271 7 E C -0.788 175.819 176.600 0.011 0.000 0.916 7 E CA -0.875 55.532 56.400 0.012 0.000 0.774 7 E CB 1.659 31.361 29.700 0.003 0.000 1.128 7 E HN -0.093 nan 8.360 nan 0.000 0.403 8 I N 3.755 124.334 120.570 0.015 0.000 2.359 8 I HA 0.160 4.330 4.170 -0.000 0.000 0.284 8 I C -0.367 175.773 176.117 0.039 0.000 1.018 8 I CA -1.046 60.274 61.300 0.033 0.000 1.173 8 I CB 1.252 39.275 38.000 0.038 0.000 1.326 8 I HN 0.505 nan 8.210 nan 0.000 0.462 9 V N 7.372 127.313 119.914 0.045 0.000 2.405 9 V HA 0.125 4.245 4.120 -0.000 0.000 0.264 9 V C 0.621 176.755 176.094 0.066 0.000 1.048 9 V CA -0.592 61.729 62.300 0.035 0.000 0.966 9 V CB 1.283 33.122 31.823 0.027 0.000 1.015 9 V HN 0.384 nan 8.190 nan 0.000 0.477 10 V N 7.374 127.274 119.914 -0.023 0.000 2.485 10 V HA 0.146 4.266 4.120 -0.000 0.000 0.287 10 V C 0.777 176.871 176.094 0.000 0.000 1.022 10 V CA 0.081 62.268 62.300 -0.188 0.000 1.067 10 V CB -0.052 31.580 31.823 -0.318 0.000 0.967 10 V HN 0.783 nan 8.190 nan 0.000 0.479 11 R N 3.474 124.123 120.500 0.248 0.000 2.540 11 R HA 0.316 4.656 4.340 -0.000 0.000 0.287 11 R C 1.264 177.646 176.300 0.137 0.000 0.980 11 R CA -0.762 55.443 56.100 0.176 0.000 0.966 11 R CB 1.406 31.809 30.300 0.172 0.000 1.106 11 R HN 0.637 nan 8.270 nan 0.000 0.480 12 K N 0.712 121.156 120.400 0.074 0.000 2.097 12 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 12 K C 1.128 177.766 176.600 0.063 0.000 1.049 12 K CA 1.912 58.232 56.287 0.055 0.000 0.933 12 K CB 0.127 32.648 32.500 0.034 0.000 0.717 12 K HN 0.709 nan 8.250 nan 0.000 0.442 13 T N -1.332 113.258 114.554 0.059 0.000 3.169 13 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 13 T C 0.163 174.884 174.700 0.035 0.000 1.111 13 T CA -0.251 61.873 62.100 0.040 0.000 1.010 13 T CB 0.084 68.965 68.868 0.022 0.000 0.984 13 T HN 0.021 nan 8.240 nan 0.000 0.537 14 K N 2.518 122.961 120.400 0.071 0.000 2.259 14 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 14 K C -0.552 176.112 176.600 0.106 0.000 0.936 14 K CA -0.893 55.396 56.287 0.004 0.000 0.810 14 K CB 1.472 33.845 32.500 -0.213 0.000 1.143 14 K HN 0.323 nan 8.250 nan 0.000 0.427 15 N N -0.267 118.458 118.700 0.042 0.000 2.354 15 N HA -0.012 4.728 4.740 -0.000 0.000 0.246 15 N C 0.955 176.576 175.510 0.186 0.000 1.285 15 N CA -0.498 52.606 53.050 0.089 0.000 0.925 15 N CB 0.310 38.820 38.487 0.038 0.000 1.174 15 N HN 0.167 nan 8.380 nan 0.000 0.478 16 V N 0.389 120.398 119.914 0.159 0.000 2.252 16 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 16 V C 1.969 178.148 176.094 0.143 0.000 1.056 16 V CA 2.138 64.537 62.300 0.166 0.000 1.022 16 V CB -1.025 30.839 31.823 0.068 0.000 0.641 16 V HN 0.689 nan 8.190 nan 0.000 0.445 17 E N -0.119 120.122 120.200 0.068 0.000 2.160 17 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 17 E C 1.963 178.569 176.600 0.010 0.000 0.991 17 E CA 1.272 57.691 56.400 0.031 0.000 0.810 17 E CB -0.400 29.306 29.700 0.012 0.000 0.742 17 E HN 0.617 nan 8.360 nan 0.000 0.466 18 D N -0.312 120.077 120.400 -0.019 0.000 2.117 18 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 18 D C 1.460 177.675 176.300 -0.142 0.000 0.987 18 D CA 1.215 55.148 54.000 -0.111 0.000 0.829 18 D CB -0.019 40.664 40.800 -0.195 0.000 0.961 18 D HN 0.358 nan 8.370 nan 0.000 0.460 19 H N -0.836 118.220 119.070 -0.023 0.000 2.389 19 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 19 H C 2.297 177.597 175.328 -0.048 0.000 1.081 19 H CA 1.141 57.171 56.048 -0.030 0.000 1.345 19 H CB -0.020 29.732 29.762 -0.017 0.000 1.393 19 H HN -0.019 nan 8.280 nan 0.000 0.520 20 V N 0.887 120.849 119.914 0.080 0.000 2.287 20 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 20 V C 2.348 178.422 176.094 -0.034 0.000 1.053 20 V CA 1.790 64.096 62.300 0.011 0.000 1.027 20 V CB -0.635 31.193 31.823 0.009 0.000 0.646 20 V HN 0.365 nan 8.190 nan 0.000 0.447 21 L N -0.179 121.026 121.223 -0.029 0.000 2.127 21 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 21 L C 2.370 179.203 176.870 -0.062 0.000 1.089 21 L CA 1.470 56.285 54.840 -0.042 0.000 0.757 21 L CB -0.804 41.233 42.059 -0.037 0.000 0.899 21 L HN 0.379 nan 8.230 nan 0.000 0.434 22 D N -0.305 120.055 120.400 -0.067 0.000 2.144 22 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 22 D C 2.318 178.547 176.300 -0.118 0.000 0.984 22 D CA 1.126 55.082 54.000 -0.074 0.000 0.834 22 D CB -0.050 40.717 40.800 -0.055 0.000 0.955 22 D HN 0.149 nan 8.370 nan 0.000 0.465 23 V N 1.570 121.380 119.914 -0.174 0.000 2.244 23 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 23 V C 2.631 178.432 176.094 -0.490 0.000 1.042 23 V CA 1.075 63.141 62.300 -0.391 0.000 1.006 23 V CB -0.408 31.150 31.823 -0.442 0.000 0.641 23 V HN 0.152 nan 8.190 nan 0.000 0.446 24 I N -0.073 120.325 120.570 -0.286 0.000 2.236 24 I HA -0.285 3.885 4.170 -0.000 0.000 0.249 24 I C 2.390 178.498 176.117 -0.015 0.000 1.102 24 I CA 1.447 62.694 61.300 -0.088 0.000 1.365 24 I CB -0.504 37.494 38.000 -0.003 0.000 1.051 24 I HN 0.172 nan 8.210 nan 0.000 0.420 25 V N 0.935 120.821 119.914 -0.048 0.000 2.343 25 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 25 V C 2.335 178.435 176.094 0.010 0.000 1.051 25 V CA 1.719 64.012 62.300 -0.011 0.000 1.036 25 V CB -0.423 31.384 31.823 -0.026 0.000 0.654 25 V HN 0.379 nan 8.190 nan 0.000 0.451 26 L N -1.636 119.569 121.223 -0.030 0.000 2.056 26 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 26 L C 2.505 179.487 176.870 0.187 0.000 1.078 26 L CA 1.334 56.193 54.840 0.031 0.000 0.749 26 L CB -0.633 41.410 42.059 -0.026 0.000 0.901 26 L HN 0.230 nan 8.230 nan 0.000 0.433 27 F N 0.891 120.861 119.950 0.034 0.000 2.126 27 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 27 F C 2.342 178.159 175.800 0.029 0.000 1.096 27 F CA 1.189 59.215 58.000 0.043 0.000 1.255 27 F CB -1.314 37.717 39.000 0.051 0.000 0.997 27 F HN 0.229 nan 8.300 nan 0.000 0.479 28 N N -0.381 118.452 118.700 0.222 0.000 2.309 28 N HA -0.200 4.540 4.740 -0.000 0.000 0.182 28 N C 1.685 177.239 175.510 0.074 0.000 1.018 28 N CA 0.446 53.565 53.050 0.116 0.000 0.876 28 N CB -0.252 38.283 38.487 0.080 0.000 0.972 28 N HN 0.387 nan 8.380 nan 0.000 0.434 29 Q N 0.342 120.190 119.800 0.081 0.000 2.515 29 Q HA -0.009 4.331 4.340 -0.000 0.000 0.212 29 Q C 0.653 176.676 176.000 0.040 0.000 0.970 29 Q CA 0.585 56.418 55.803 0.049 0.000 0.941 29 Q CB 0.218 28.984 28.738 0.047 0.000 0.998 29 Q HN 0.421 nan 8.270 nan 0.000 0.518 30 G N 0.575 109.406 108.800 0.051 0.000 2.157 30 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 30 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 30 G C 0.017 174.940 174.900 0.038 0.000 0.982 30 G CA 0.023 45.126 45.100 0.004 0.000 0.650 30 G HN 0.347 nan 8.290 nan 0.000 0.527 31 I N 1.530 122.169 120.570 0.116 0.000 2.471 31 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 31 I C 1.110 177.337 176.117 0.184 0.000 1.079 31 I CA -0.525 60.864 61.300 0.148 0.000 1.398 31 I CB 0.752 38.858 38.000 0.177 0.000 1.403 31 I HN -0.006 nan 8.210 nan 0.000 0.530 32 D N 4.942 125.423 120.400 0.135 0.000 2.103 32 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 32 D C 0.602 176.972 176.300 0.117 0.000 0.978 32 D CA 1.315 55.386 54.000 0.119 0.000 0.829 32 D CB 0.326 41.205 40.800 0.132 0.000 0.981 32 D HN 0.727 nan 8.370 nan 0.000 0.464 33 E N -0.037 120.260 120.200 0.162 0.000 2.288 33 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 33 E C -1.236 175.495 176.600 0.218 0.000 0.885 33 E CA -0.844 55.671 56.400 0.192 0.000 0.767 33 E CB 2.683 32.449 29.700 0.111 0.000 1.220 33 E HN -0.266 nan 8.360 nan 0.000 0.427 34 V N 2.660 122.716 119.914 0.236 0.000 2.841 34 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 34 V C -0.789 175.362 176.094 0.095 0.000 1.090 34 V CA -0.982 61.401 62.300 0.139 0.000 0.930 34 V CB 1.961 33.827 31.823 0.071 0.000 1.014 34 V HN 0.696 nan 8.190 nan 0.000 0.425 35 I N 4.567 125.170 120.570 0.056 0.000 2.312 35 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 35 I C -0.397 175.737 176.117 0.029 0.000 1.008 35 I CA -0.539 60.786 61.300 0.041 0.000 1.226 35 I CB 1.260 39.276 38.000 0.027 0.000 1.371 35 I HN 0.401 nan 8.210 nan 0.000 0.468 36 L N 8.078 129.321 121.223 0.033 0.000 2.255 36 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 36 L C -0.056 176.826 176.870 0.021 0.000 1.046 36 L CA 0.070 54.925 54.840 0.024 0.000 0.816 36 L CB 0.371 42.452 42.059 0.036 0.000 1.197 36 L HN 0.549 nan 8.230 nan 0.000 0.427 37 K N 3.439 123.847 120.400 0.012 0.000 2.259 37 K HA 0.836 5.156 4.320 -0.000 0.000 0.252 37 K C -0.719 175.887 176.600 0.010 0.000 0.936 37 K CA -0.686 55.615 56.287 0.022 0.000 0.810 37 K CB 1.638 34.140 32.500 0.004 0.000 1.143 37 K HN 0.759 nan 8.250 nan 0.000 0.427 38 G N 1.292 110.115 108.800 0.038 0.000 2.701 38 G HA2 0.474 4.434 3.960 -0.000 0.000 0.300 38 G HA3 0.474 4.434 3.960 -0.000 0.000 0.300 38 G C -1.115 173.825 174.900 0.066 0.000 1.410 38 G CA -0.603 44.510 45.100 0.021 0.000 1.014 38 G HN 0.583 nan 8.290 nan 0.000 0.509 39 T N -1.050 113.535 114.554 0.052 0.000 2.907 39 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 39 T C 1.030 175.755 174.700 0.042 0.000 1.043 39 T CA 0.546 62.691 62.100 0.075 0.000 1.003 39 T CB 1.625 70.541 68.868 0.079 0.000 1.084 39 T HN 2.401 nan 8.240 nan 0.000 0.483 40 G N 2.770 111.594 108.800 0.039 0.000 2.611 40 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.301 40 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.301 40 G C 0.777 175.684 174.900 0.011 0.000 1.233 40 G CA 0.629 45.741 45.100 0.021 0.000 0.993 40 G HN 0.885 nan 8.290 nan 0.000 0.553 41 R N 0.846 121.351 120.500 0.009 0.000 2.152 41 R HA 0.120 4.460 4.340 -0.000 0.000 0.232 41 R C 2.352 178.652 176.300 -0.000 0.000 1.117 41 R CA 1.782 57.885 56.100 0.004 0.000 0.981 41 R CB -0.404 29.899 30.300 0.006 0.000 0.870 41 R HN 0.590 nan 8.270 nan 0.000 0.451 42 E N -0.249 119.951 120.200 -0.001 0.000 2.511 42 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 42 E C 1.331 177.919 176.600 -0.020 0.000 1.066 42 E CA 0.267 56.657 56.400 -0.016 0.000 0.871 42 E CB -0.124 29.563 29.700 -0.021 0.000 0.863 42 E HN 0.325 nan 8.360 nan 0.000 0.520 43 I N -0.087 120.480 120.570 -0.005 0.000 2.226 43 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 43 I C 1.910 178.021 176.117 -0.009 0.000 1.100 43 I CA 0.901 62.199 61.300 -0.004 0.000 1.374 43 I CB -0.126 37.871 38.000 -0.005 0.000 1.057 43 I HN 0.055 nan 8.210 nan 0.000 0.413 44 S N 0.436 116.132 115.700 -0.008 0.000 2.368 44 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 44 S C 2.005 176.601 174.600 -0.006 0.000 1.030 44 S CA 1.475 59.674 58.200 -0.003 0.000 0.999 44 S CB -0.261 62.938 63.200 -0.001 0.000 0.844 44 S HN 0.366 nan 8.310 nan 0.000 0.459 45 K N 1.347 121.734 120.400 -0.022 0.000 2.097 45 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 45 K C 2.195 178.758 176.600 -0.062 0.000 1.049 45 K CA 1.086 57.347 56.287 -0.044 0.000 0.933 45 K CB -0.327 32.131 32.500 -0.071 0.000 0.717 45 K HN 0.297 nan 8.250 nan 0.000 0.442 46 A N 0.584 123.368 122.820 -0.060 0.000 1.933 46 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 46 A C 2.169 179.769 177.584 0.025 0.000 1.175 46 A CA 1.648 53.659 52.037 -0.044 0.000 0.628 46 A CB -0.527 18.457 19.000 -0.026 0.000 0.814 46 A HN 0.180 nan 8.150 nan 0.000 0.444 47 V N 0.338 120.274 119.914 0.038 0.000 2.548 47 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 47 V C 2.057 178.219 176.094 0.113 0.000 1.055 47 V CA 2.023 64.381 62.300 0.096 0.000 1.065 47 V CB -0.732 31.130 31.823 0.064 0.000 0.681 47 V HN 0.460 nan 8.190 nan 0.000 0.462 48 D N 0.268 120.698 120.400 0.050 0.000 2.117 48 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 48 D C 2.189 178.506 176.300 0.028 0.000 0.987 48 D CA 1.217 55.236 54.000 0.032 0.000 0.829 48 D CB -0.223 40.585 40.800 0.013 0.000 0.961 48 D HN 0.302 nan 8.370 nan 0.000 0.460 49 V N 0.701 120.631 119.914 0.027 0.000 2.407 49 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 49 V C 2.198 178.321 176.094 0.049 0.000 1.055 49 V CA 1.439 63.757 62.300 0.029 0.000 1.049 49 V CB -0.649 31.177 31.823 0.005 0.000 0.662 49 V HN 0.214 nan 8.190 nan 0.000 0.455 50 Y N 1.882 122.181 120.300 -0.001 0.000 2.133 50 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 50 Y C 2.473 178.386 175.900 0.021 0.000 1.134 50 Y CA 1.940 60.049 58.100 0.015 0.000 1.133 50 Y CB -0.535 37.934 38.460 0.015 0.000 0.987 50 Y HN 0.248 nan 8.280 nan 0.000 0.502 51 N N -0.206 118.333 118.700 -0.268 0.000 2.289 51 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 51 N C 2.091 177.457 175.510 -0.239 0.000 1.016 51 N CA 1.349 54.202 53.050 -0.327 0.000 0.872 51 N CB -0.417 38.028 38.487 -0.069 0.000 0.973 51 N HN 0.445 nan 8.380 nan 0.000 0.433 52 S N 0.531 116.145 115.700 -0.143 0.000 2.377 52 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 52 S C 1.997 176.536 174.600 -0.102 0.000 1.030 52 S CA 0.156 58.304 58.200 -0.087 0.000 0.970 52 S CB -0.126 63.054 63.200 -0.034 0.000 0.830 52 S HN 0.207 nan 8.310 nan 0.000 0.473 53 L N 0.919 122.070 121.223 -0.119 0.000 2.012 53 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 53 L C 2.651 179.455 176.870 -0.110 0.000 1.073 53 L CA 1.777 56.570 54.840 -0.078 0.000 0.748 53 L CB -0.396 41.646 42.059 -0.029 0.000 0.891 53 L HN 0.295 nan 8.230 nan 0.000 0.431 54 K N 0.211 120.444 120.400 -0.278 0.000 2.097 54 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 54 K C 1.538 178.058 176.600 -0.133 0.000 1.049 54 K CA 1.564 57.704 56.287 -0.245 0.000 0.933 54 K CB -0.203 32.011 32.500 -0.476 0.000 0.717 54 K HN 0.230 nan 8.250 nan 0.000 0.442 55 D N -0.370 119.951 120.400 -0.131 0.000 2.219 55 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 55 D C 1.706 177.981 176.300 -0.041 0.000 0.970 55 D CA 0.715 54.672 54.000 -0.073 0.000 0.851 55 D CB 0.179 40.941 40.800 -0.064 0.000 0.943 55 D HN 0.115 nan 8.370 nan 0.000 0.488 56 R N -0.335 120.144 120.500 -0.035 0.000 2.087 56 R HA 0.222 4.562 4.340 -0.000 0.000 0.216 56 R C 2.229 178.535 176.300 0.010 0.000 1.114 56 R CA 0.318 56.413 56.100 -0.008 0.000 1.002 56 R CB -0.410 29.889 30.300 -0.002 0.000 0.903 56 R HN 0.257 nan 8.270 nan 0.000 0.445 57 L N -0.334 120.901 121.223 0.020 0.000 2.463 57 L HA 0.227 4.567 4.340 -0.000 0.000 0.219 57 L C 1.417 178.301 176.870 0.024 0.000 1.088 57 L CA 0.419 55.286 54.840 0.044 0.000 0.849 57 L CB -0.491 41.629 42.059 0.101 0.000 1.012 57 L HN 0.285 nan 8.230 nan 0.000 0.468 58 G N 1.535 110.337 108.800 0.002 0.000 2.634 58 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.309 58 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.309 58 G C 0.794 175.702 174.900 0.012 0.000 1.265 58 G CA 0.623 45.722 45.100 -0.002 0.000 0.998 58 G HN 0.423 nan 8.290 nan 0.000 0.551 59 D N 1.721 122.126 120.400 0.008 0.000 2.357 59 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 59 D C 2.262 178.560 176.300 -0.003 0.000 0.973 59 D CA 1.834 55.837 54.000 0.005 0.000 0.912 59 D CB -0.936 39.863 40.800 -0.001 0.000 0.900 59 D HN 0.678 nan 8.370 nan 0.000 0.501 60 G N 0.294 109.097 108.800 0.005 0.000 2.679 60 G HA2 0.071 4.031 3.960 -0.000 0.000 0.212 60 G HA3 0.071 4.031 3.960 -0.000 0.000 0.212 60 G C 0.553 175.441 174.900 -0.020 0.000 1.137 60 G CA 0.233 45.329 45.100 -0.006 0.000 0.787 60 G HN 0.244 nan 8.290 nan 0.000 0.534 61 V N -0.920 119.007 119.914 0.022 0.000 2.925 61 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 61 V C -1.583 174.560 176.094 0.082 0.000 1.104 61 V CA -0.975 61.361 62.300 0.060 0.000 0.954 61 V CB 2.314 34.255 31.823 0.197 0.000 1.022 61 V HN 0.240 nan 8.190 nan 0.000 0.427 62 Q N 3.610 123.462 119.800 0.087 0.000 2.331 62 Q HA 0.520 4.860 4.340 -0.000 0.000 0.272 62 Q C -2.046 174.020 176.000 0.110 0.000 1.062 62 Q CA -0.817 55.040 55.803 0.090 0.000 0.806 62 Q CB 2.157 30.906 28.738 0.018 0.000 1.312 62 Q HN 0.743 nan 8.270 nan 0.000 0.431 63 L N 5.424 126.708 121.223 0.101 0.000 2.283 63 L HA 0.227 4.567 4.340 -0.000 0.000 0.287 63 L C 0.022 176.883 176.870 -0.014 0.000 1.073 63 L CA 0.411 55.255 54.840 0.007 0.000 0.822 63 L CB 1.121 43.075 42.059 -0.174 0.000 1.186 63 L HN 0.775 nan 8.230 nan 0.000 0.436 64 V N 4.256 124.168 119.914 -0.003 0.000 2.255 64 V HA -0.018 4.102 4.120 -0.000 0.000 0.243 64 V C 0.772 176.853 176.094 -0.022 0.000 1.038 64 V CA 1.539 63.835 62.300 -0.007 0.000 1.008 64 V CB -0.698 31.129 31.823 0.006 0.000 0.645 64 V HN 0.994 nan 8.190 nan 0.000 0.449 65 N N -1.457 117.226 118.700 -0.029 0.000 2.823 65 N HA 0.351 5.091 4.740 -0.000 0.000 0.251 65 N C -1.674 173.808 175.510 -0.046 0.000 1.392 65 N CA -0.436 52.593 53.050 -0.035 0.000 0.864 65 N CB 2.539 41.017 38.487 -0.015 0.000 1.481 65 N HN -0.046 nan 8.380 nan 0.000 0.508 66 V N 0.215 120.099 119.914 -0.049 0.000 2.487 66 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 66 V C -0.304 175.776 176.094 -0.023 0.000 1.028 66 V CA -0.606 61.664 62.300 -0.050 0.000 0.860 66 V CB 1.355 33.129 31.823 -0.081 0.000 0.991 66 V HN 0.725 nan 8.190 nan 0.000 0.427 67 Q N 2.985 122.791 119.800 0.010 0.000 2.331 67 Q HA 0.661 5.001 4.340 -0.000 0.000 0.267 67 Q C -0.547 175.440 176.000 -0.022 0.000 1.006 67 Q CA -0.436 55.386 55.803 0.032 0.000 0.818 67 Q CB 1.996 30.805 28.738 0.119 0.000 1.276 67 Q HN 0.960 nan 8.270 nan 0.000 0.450 68 T N 0.243 114.705 114.554 -0.152 0.000 2.893 68 T HA 0.948 5.298 4.350 -0.000 0.000 0.291 68 T C 0.019 174.405 174.700 -0.524 0.000 1.028 68 T CA -0.149 61.732 62.100 -0.365 0.000 0.995 68 T CB 2.006 70.741 68.868 -0.222 0.000 1.051 68 T HN 0.730 nan 8.240 nan 0.000 0.470 69 G N 0.918 109.159 108.800 -0.931 0.000 2.364 69 G HA2 0.588 4.548 3.960 -0.000 0.000 0.286 69 G HA3 0.588 4.548 3.960 -0.000 0.000 0.286 69 G C -1.123 173.453 174.900 -0.541 0.000 1.241 69 G CA -0.280 44.447 45.100 -0.621 0.000 0.887 69 G HN 1.575 nan 8.290 nan 0.000 0.484 70 S N -0.826 114.821 115.700 -0.090 0.000 2.570 70 S HA 0.830 5.300 4.470 -0.000 0.000 0.286 70 S C -0.714 174.047 174.600 0.268 0.000 1.099 70 S CA -0.136 58.124 58.200 0.100 0.000 0.913 70 S CB 2.416 65.634 63.200 0.031 0.000 1.085 70 S HN 1.203 nan 8.310 nan 0.000 0.480 71 E N 0.214 120.555 120.200 0.234 0.000 2.445 71 E HA 0.718 5.068 4.350 -0.000 0.000 0.273 71 E C -1.561 175.084 176.600 0.075 0.000 0.961 71 E CA -1.333 55.148 56.400 0.136 0.000 0.807 71 E CB 1.703 31.448 29.700 0.075 0.000 1.362 71 E HN 0.399 nan 8.360 nan 0.000 0.453 72 V N 0.964 120.902 119.914 0.040 0.000 2.370 72 V HA 0.479 4.599 4.120 -0.000 0.000 0.283 72 V C -0.220 175.884 176.094 0.017 0.000 1.023 72 V CA -0.633 61.683 62.300 0.027 0.000 0.857 72 V CB 0.973 32.808 31.823 0.019 0.000 0.985 72 V HN 0.629 nan 8.190 nan 0.000 0.443 73 R N 3.796 124.307 120.500 0.018 0.000 2.476 73 R HA 0.369 4.709 4.340 -0.000 0.000 0.305 73 R C -0.827 175.479 176.300 0.010 0.000 0.965 73 R CA -0.391 55.716 56.100 0.012 0.000 0.867 73 R CB 0.904 31.212 30.300 0.014 0.000 1.176 73 R HN 0.833 nan 8.270 nan 0.000 0.447 74 D N 4.054 124.458 120.400 0.007 0.000 2.699 74 D HA -0.179 4.461 4.640 -0.000 0.000 0.239 74 D C -0.462 175.842 176.300 0.007 0.000 1.136 74 D CA 1.173 55.177 54.000 0.006 0.000 0.668 74 D CB -0.512 40.292 40.800 0.007 0.000 1.060 74 D HN 0.825 nan 8.370 nan 0.000 0.429 75 R N -1.697 118.807 120.500 0.007 0.000 3.641 75 R HA -0.245 4.096 4.340 -0.000 0.000 0.286 75 R C 0.119 176.425 176.300 0.009 0.000 1.153 75 R CA 1.339 57.443 56.100 0.008 0.000 0.775 75 R CB -0.967 29.336 30.300 0.006 0.000 1.215 75 R HN 0.433 nan 8.270 nan 0.000 0.474 76 R N -0.438 120.069 120.500 0.012 0.000 2.725 76 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 76 R C -0.620 175.691 176.300 0.019 0.000 0.987 76 R CA -1.130 54.978 56.100 0.013 0.000 0.901 76 R CB 1.849 32.157 30.300 0.012 0.000 1.207 76 R HN 0.024 nan 8.270 nan 0.000 0.463 77 R N 2.560 123.072 120.500 0.019 0.000 2.308 77 R HA 0.474 4.814 4.340 -0.000 0.000 0.305 77 R C -0.844 175.474 176.300 0.029 0.000 1.053 77 R CA -0.191 55.924 56.100 0.026 0.000 0.957 77 R CB 0.712 31.025 30.300 0.021 0.000 1.022 77 R HN 0.609 nan 8.270 nan 0.000 0.461 78 I N 2.399 122.997 120.570 0.046 0.000 2.686 78 I HA 0.263 4.433 4.170 -0.000 0.000 0.295 78 I C -0.798 175.364 176.117 0.074 0.000 1.114 78 I CA -0.527 60.803 61.300 0.049 0.000 1.038 78 I CB 2.551 40.580 38.000 0.049 0.000 1.238 78 I HN 0.679 nan 8.210 nan 0.000 0.420 79 S N 5.392 121.118 115.700 0.042 0.000 2.617 79 S HA 0.488 4.958 4.470 -0.000 0.000 0.269 79 S C -1.082 173.568 174.600 0.084 0.000 1.292 79 S CA -0.228 57.977 58.200 0.009 0.000 1.010 79 S CB 0.988 64.162 63.200 -0.044 0.000 0.944 79 S HN 0.510 nan 8.310 nan 0.000 0.536 80 Y N -0.416 119.878 120.300 -0.011 0.000 2.615 80 Y HA 0.828 5.378 4.550 -0.000 0.000 0.341 80 Y C -1.233 174.657 175.900 -0.016 0.000 1.089 80 Y CA -1.489 56.603 58.100 -0.013 0.000 1.049 80 Y CB 0.961 39.414 38.460 -0.011 0.000 1.296 80 Y HN 0.598 nan 8.280 nan 0.000 0.470 81 I N 2.710 123.397 120.570 0.195 0.000 2.686 81 I HA 0.617 4.787 4.170 -0.000 0.000 0.295 81 I C -2.030 174.204 176.117 0.195 0.000 1.114 81 I CA -1.156 60.195 61.300 0.086 0.000 1.038 81 I CB 2.027 40.030 38.000 0.004 0.000 1.238 81 I HN 0.753 nan 8.210 nan 0.000 0.420 82 L N 7.503 128.818 121.223 0.154 0.000 2.409 82 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 82 L C -1.586 175.308 176.870 0.040 0.000 0.980 82 L CA -0.732 54.176 54.840 0.113 0.000 0.826 82 L CB 1.992 44.140 42.059 0.147 0.000 1.268 82 L HN 0.453 nan 8.230 nan 0.000 0.407 83 L N 3.954 125.188 121.223 0.017 0.000 2.316 83 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 83 L C -0.065 176.813 176.870 0.012 0.000 1.006 83 L CA -0.203 54.623 54.840 -0.022 0.000 0.836 83 L CB 1.541 43.569 42.059 -0.052 0.000 1.221 83 L HN 0.426 nan 8.230 nan 0.000 0.418 84 R N 3.786 124.292 120.500 0.010 0.000 2.210 84 R HA 0.625 4.965 4.340 -0.000 0.000 0.338 84 R C -1.218 175.117 176.300 0.059 0.000 1.062 84 R CA -0.228 55.895 56.100 0.039 0.000 0.902 84 R CB 0.344 30.661 30.300 0.028 0.000 1.050 84 R HN 0.588 nan 8.270 nan 0.000 0.461 85 L N 4.098 125.393 121.223 0.120 0.000 2.317 85 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 85 L C -0.215 176.777 176.870 0.204 0.000 1.024 85 L CA -0.796 54.160 54.840 0.193 0.000 0.810 85 L CB 1.790 44.033 42.059 0.307 0.000 1.240 85 L HN 0.499 nan 8.230 nan 0.000 0.427 86 K N 1.980 122.452 120.400 0.120 0.000 2.244 86 K HA 0.328 4.648 4.320 -0.000 0.000 0.260 86 K C 0.767 177.259 176.600 -0.179 0.000 0.951 86 K CA -0.652 55.636 56.287 0.003 0.000 0.826 86 K CB 1.764 34.248 32.500 -0.028 0.000 1.108 86 K HN 0.520 nan 8.250 nan 0.000 0.433 87 R N 2.353 122.597 120.500 -0.427 0.000 2.091 87 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 87 R C -0.306 175.737 176.300 -0.429 0.000 1.136 87 R CA 1.700 57.285 56.100 -0.858 0.000 0.959 87 R CB -0.244 29.642 30.300 -0.688 0.000 0.856 87 R HN 0.539 nan 8.270 nan 0.000 0.437 88 V N 0.576 120.307 119.914 -0.305 0.000 5.406 88 V HA -0.256 3.864 4.120 -0.000 0.000 0.323 88 V C -0.667 175.295 176.094 -0.220 0.000 0.668 88 V CA 1.117 63.242 62.300 -0.292 0.000 1.227 88 V CB -2.150 29.568 31.823 -0.176 0.000 1.455 88 V HN 0.463 nan 8.190 nan 0.000 0.456 89 Y N 0.000 120.234 120.300 -0.110 0.000 2.660 89 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 89 Y CA 0.000 58.051 58.100 -0.082 0.000 1.940 89 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 89 Y HN 0.000 nan 8.280 nan 0.000 0.758