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 3phf_1_V DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.328 176.519 -0.318 0.000 1.175 24 W CA 0.000 57.246 57.345 -0.164 0.000 1.226 24 W CB 0.000 29.386 29.460 -0.124 0.000 1.126 25 A N -0.213 122.341 122.820 -0.444 0.000 2.468 25 A HA 0.802 5.122 4.320 0.000 0.000 0.270 25 A C -1.956 175.206 177.584 -0.702 0.000 1.217 25 A CA -0.325 51.187 52.037 -0.876 0.000 0.908 25 A CB 0.316 18.734 19.000 -0.969 0.000 1.423 25 A HN 0.485 nan 8.150 nan 0.000 0.459 26 Y N -0.456 119.785 120.300 -0.099 0.000 2.528 26 Y HA 0.532 5.082 4.550 0.000 0.000 0.335 26 Y C -1.958 173.918 175.900 -0.040 0.000 1.093 26 Y CA -2.767 55.283 58.100 -0.083 0.000 1.134 26 Y CB 0.186 38.544 38.460 -0.170 0.000 1.253 26 Y HN 0.437 nan 8.280 nan 0.000 0.478 27 P HA -0.001 nan 4.420 nan 0.000 0.258 27 P C -0.251 177.065 177.300 0.027 0.000 1.187 27 P CA 0.077 63.229 63.100 0.086 0.000 0.767 27 P CB 0.093 31.839 31.700 0.077 0.000 0.770 28 c N 3.394 121.964 118.600 -0.050 0.000 2.876 28 c HA 0.377 4.947 4.570 0.000 0.000 0.284 28 c C 1.676 175.597 174.090 -0.282 0.000 1.458 28 c CA -0.246 55.914 56.329 -0.282 0.000 2.113 28 c CB -0.454 41.654 42.510 -0.669 0.000 2.154 28 c HN 0.959 nan 8.230 nan 0.000 0.694 29 c N -1.653 116.682 118.600 -0.443 0.000 3.272 29 c HA 0.718 5.288 4.570 0.000 0.000 0.363 29 c C -1.119 172.985 174.090 0.024 0.000 1.514 29 c CA -0.654 55.605 56.329 -0.117 0.000 1.185 29 c CB 0.682 43.165 42.510 -0.046 0.000 1.716 29 c HN 0.979 nan 8.230 nan 0.000 0.440 30 H N 0.559 119.660 119.070 0.050 0.000 2.708 30 H HA 0.646 5.202 4.556 0.000 0.000 0.320 30 H C 0.125 175.458 175.328 0.008 0.000 0.991 30 H CA 0.100 56.189 56.048 0.068 0.000 1.243 30 H CB 1.351 31.175 29.762 0.103 0.000 1.446 30 H HN 0.961 nan 8.280 nan 0.000 0.502 31 V N 2.515 122.217 119.914 -0.354 0.000 3.596 31 V HA 0.773 4.893 4.120 0.000 0.000 0.288 31 V C -0.260 175.704 176.094 -0.217 0.000 1.021 31 V CA -0.019 62.144 62.300 -0.228 0.000 1.020 31 V CB 1.292 32.996 31.823 -0.199 0.000 1.243 31 V HN 0.991 nan 8.190 nan 0.000 0.433 32 T N -1.481 113.006 114.554 -0.112 0.000 3.402 32 T HA 0.238 4.588 4.350 0.000 0.000 0.413 32 T C -0.828 173.844 174.700 -0.046 0.000 1.695 32 T CA -0.853 61.209 62.100 -0.062 0.000 1.127 32 T CB 0.301 69.169 68.868 -0.001 0.000 1.562 32 T HN 0.865 nan 8.240 nan 0.000 0.470 33 Q N 0.984 120.759 119.800 -0.042 0.000 2.539 33 Q HA 0.181 4.521 4.340 0.000 0.000 0.268 33 Q C 0.141 176.122 176.000 -0.031 0.000 1.109 33 Q CA -0.583 55.197 55.803 -0.038 0.000 0.968 33 Q CB 0.396 29.114 28.738 -0.032 0.000 1.309 33 Q HN 0.499 nan 8.270 nan 0.000 0.497 34 L N 2.584 123.788 121.223 -0.031 0.000 2.597 34 L HA -0.012 4.328 4.340 0.000 0.000 0.271 34 L C -0.053 176.796 176.870 -0.035 0.000 1.157 34 L CA 1.221 56.042 54.840 -0.031 0.000 0.928 34 L CB -0.341 41.703 42.059 -0.025 0.000 1.216 34 L HN 0.522 nan 8.230 nan 0.000 0.481 35 R N 4.213 124.691 120.500 -0.037 0.000 2.229 35 R HA 0.438 4.778 4.340 0.000 0.000 0.328 35 R C 0.814 177.082 176.300 -0.053 0.000 1.009 35 R CA 0.052 56.131 56.100 -0.036 0.000 0.864 35 R CB 0.998 31.285 30.300 -0.022 0.000 1.085 35 R HN 0.743 nan 8.270 nan 0.000 0.453 36 A N 2.174 124.963 122.820 -0.051 0.000 2.640 36 A HA -0.255 4.065 4.320 0.000 0.000 0.300 36 A C 0.149 177.670 177.584 -0.105 0.000 1.499 36 A CA 1.507 53.508 52.037 -0.061 0.000 0.759 36 A CB -1.188 17.783 19.000 -0.047 0.000 1.048 36 A HN 0.804 nan 8.150 nan 0.000 0.450 37 Q N -2.209 117.509 119.800 -0.137 0.000 2.831 37 Q HA 0.518 4.858 4.340 0.000 0.000 0.322 37 Q C 0.951 176.815 176.000 -0.227 0.000 0.923 37 Q CA -0.099 55.532 55.803 -0.285 0.000 0.767 37 Q CB 0.847 29.378 28.738 -0.345 0.000 1.469 37 Q HN 0.771 nan 8.270 nan 0.000 0.496 38 H N 0.007 119.067 119.070 -0.016 0.000 2.576 38 H HA 0.318 4.874 4.556 0.000 0.000 0.311 38 H C 0.637 175.950 175.328 -0.024 0.000 1.037 38 H CA 1.136 57.173 56.048 -0.019 0.000 1.272 38 H CB -0.191 29.560 29.762 -0.018 0.000 1.497 38 H HN 0.405 nan 8.280 nan 0.000 0.642 39 L N -3.214 118.212 121.223 0.338 0.000 3.204 39 L HA 0.406 4.746 4.340 0.000 0.000 0.300 39 L C -1.910 175.029 176.870 0.116 0.000 0.932 39 L CA -1.060 53.863 54.840 0.139 0.000 1.041 39 L CB 1.166 43.254 42.059 0.048 0.000 1.617 39 L HN 0.339 nan 8.230 nan 0.000 0.369 40 L N 1.453 122.691 121.223 0.025 0.000 2.376 40 L HA 0.873 5.213 4.340 0.000 0.000 0.275 40 L C 0.492 177.328 176.870 -0.057 0.000 0.987 40 L CA -0.001 54.832 54.840 -0.012 0.000 0.828 40 L CB 1.082 43.131 42.059 -0.016 0.000 1.249 40 L HN 1.126 nan 8.230 nan 0.000 0.409 41 A N 3.102 125.883 122.820 -0.065 0.000 2.298 41 A HA 0.654 4.974 4.320 0.000 0.000 0.302 41 A C 0.911 178.441 177.584 -0.089 0.000 1.177 41 A CA -0.352 51.634 52.037 -0.085 0.000 0.912 41 A CB 0.582 19.540 19.000 -0.070 0.000 1.331 41 A HN 0.621 nan 8.150 nan 0.000 0.504 42 L N -0.145 121.022 121.223 -0.095 0.000 2.291 42 L HA -0.029 4.311 4.340 0.000 0.000 0.214 42 L C 2.146 178.993 176.870 -0.039 0.000 1.120 42 L CA 1.724 56.520 54.840 -0.073 0.000 0.799 42 L CB -0.856 41.169 42.059 -0.057 0.000 0.925 42 L HN 0.988 nan 8.230 nan 0.000 0.446 43 E N 0.698 120.874 120.200 -0.040 0.000 2.063 43 E HA -0.342 4.008 4.350 0.000 0.000 0.221 43 E C 1.868 178.452 176.600 -0.028 0.000 1.052 43 E CA 2.177 58.558 56.400 -0.032 0.000 0.891 43 E CB -0.061 29.615 29.700 -0.041 0.000 0.792 43 E HN 0.493 nan 8.360 nan 0.000 0.482 44 N N 0.636 119.316 118.700 -0.033 0.000 2.104 44 N HA -0.112 4.628 4.740 0.000 0.000 0.190 44 N C 0.819 176.316 175.510 -0.021 0.000 1.024 44 N CA 1.052 54.087 53.050 -0.026 0.000 0.853 44 N CB -0.552 37.920 38.487 -0.026 0.000 1.008 44 N HN 0.274 nan 8.380 nan 0.000 0.424 45 I N 0.891 121.446 120.570 -0.025 0.000 2.948 45 I HA -0.127 4.043 4.170 0.000 0.000 0.290 45 I C 1.002 177.110 176.117 -0.016 0.000 1.226 45 I CA 0.584 61.870 61.300 -0.022 0.000 1.413 45 I CB 0.514 38.498 38.000 -0.026 0.000 1.352 45 I HN 0.165 nan 8.210 nan 0.000 0.597 46 S N 0.624 116.307 115.700 -0.027 0.000 2.631 46 S HA 0.219 4.689 4.470 0.000 0.000 0.248 46 S C -0.332 174.222 174.600 -0.076 0.000 0.949 46 S CA -0.630 57.551 58.200 -0.032 0.000 1.470 46 S CB 0.372 63.557 63.200 -0.025 0.000 1.248 46 S HN 0.661 nan 8.310 nan 0.000 0.662 47 D N 0.967 121.293 120.400 -0.123 0.000 2.947 47 D HA 0.528 5.168 4.640 0.000 0.000 0.224 47 D C -1.455 174.635 176.300 -0.350 0.000 1.230 47 D CA -0.201 53.632 54.000 -0.278 0.000 0.871 47 D CB 2.244 42.860 40.800 -0.306 0.000 1.671 47 D HN 0.228 nan 8.370 nan 0.000 0.507 48 I N 2.484 122.761 120.570 -0.489 0.000 2.529 48 I HA 0.199 4.369 4.170 0.000 0.000 0.284 48 I C -1.245 174.571 176.117 -0.500 0.000 1.088 48 I CA -0.702 60.372 61.300 -0.377 0.000 1.062 48 I CB 1.347 39.257 38.000 -0.151 0.000 1.218 48 I HN 0.172 nan 8.210 nan 0.000 0.442 49 Y N 6.281 126.440 120.300 -0.234 0.000 2.326 49 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 49 Y C 0.054 175.887 175.900 -0.113 0.000 1.023 49 Y CA -0.489 57.392 58.100 -0.365 0.000 1.143 49 Y CB 1.076 38.915 38.460 -1.036 0.000 1.183 49 Y HN 0.305 nan 8.280 nan 0.000 0.485 50 L N 3.971 125.312 121.223 0.196 0.000 2.322 50 L HA 0.778 5.118 4.340 0.000 0.000 0.269 50 L C -0.192 176.840 176.870 0.269 0.000 1.012 50 L CA -1.435 53.520 54.840 0.192 0.000 0.815 50 L CB 1.740 43.874 42.059 0.125 0.000 1.295 50 L HN 0.439 nan 8.230 nan 0.000 0.438 51 V N -1.738 118.300 119.914 0.206 0.000 3.193 51 V HA 0.754 4.874 4.120 0.000 0.000 0.320 51 V C 0.140 176.351 176.094 0.196 0.000 1.112 51 V CA -0.641 61.746 62.300 0.145 0.000 1.026 51 V CB 1.570 33.467 31.823 0.123 0.000 1.128 51 V HN 0.873 nan 8.190 nan 0.000 0.452 52 S N 0.513 116.228 115.700 0.025 0.000 2.722 52 S HA 0.316 4.786 4.470 0.000 0.000 0.292 52 S C 0.598 175.086 174.600 -0.186 0.000 1.135 52 S CA -0.180 57.968 58.200 -0.087 0.000 1.003 52 S CB 1.062 64.149 63.200 -0.188 0.000 1.067 52 S HN 1.116 nan 8.310 nan 0.000 0.546 53 N N 0.370 118.752 118.700 -0.529 0.000 2.523 53 N HA -0.097 4.643 4.740 0.000 0.000 0.208 53 N C 0.535 175.896 175.510 -0.248 0.000 1.313 53 N CA 0.423 53.072 53.050 -0.670 0.000 0.853 53 N CB -0.590 37.456 38.487 -0.735 0.000 1.090 53 N HN 0.939 nan 8.380 nan 0.000 0.463 54 Q N -3.589 116.131 119.800 -0.133 0.000 1.580 54 Q HA -0.036 4.304 4.340 0.000 0.000 0.161 54 Q C 1.007 177.000 176.000 -0.011 0.000 0.694 54 Q CA 0.185 55.955 55.803 -0.055 0.000 0.719 54 Q CB -0.644 28.070 28.738 -0.040 0.000 1.184 54 Q HN 0.041 nan 8.270 nan 0.000 0.367 55 T N 0.529 115.017 114.554 -0.110 0.000 2.502 55 T HA -0.170 4.180 4.350 0.000 0.000 0.258 55 T C 1.701 176.397 174.700 -0.007 0.000 1.146 55 T CA 2.259 64.203 62.100 -0.260 0.000 1.208 55 T CB -0.548 67.994 68.868 -0.543 0.000 0.864 55 T HN 0.528 nan 8.240 nan 0.000 0.402 56 c N 0.753 119.365 118.600 0.020 0.000 7.308 56 c HA 0.288 4.858 4.570 0.000 0.000 0.282 56 c C 1.307 175.474 174.090 0.128 0.000 1.251 56 c CA 0.756 57.179 56.329 0.156 0.000 1.960 56 c CB -0.786 41.818 42.510 0.156 0.000 1.904 56 c HN 0.856 nan 8.230 nan 0.000 0.355 57 D N -1.705 118.695 120.400 -0.001 0.000 3.118 57 D HA 0.335 4.975 4.640 0.000 0.000 0.259 57 D C 0.565 176.563 176.300 -0.503 0.000 1.292 57 D CA 0.825 54.676 54.000 -0.248 0.000 0.784 57 D CB -0.293 40.306 40.800 -0.336 0.000 1.413 57 D HN 0.725 nan 8.370 nan 0.000 0.583 58 G N 0.733 109.444 108.800 -0.148 0.000 2.302 58 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 58 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 58 G C 0.233 175.283 174.900 0.249 0.000 0.995 58 G CA 0.367 45.477 45.100 0.016 0.000 0.622 58 G HN 0.364 nan 8.290 nan 0.000 0.538 59 F N 2.152 122.221 119.950 0.199 0.000 2.502 59 F HA 0.558 5.085 4.527 0.000 0.000 0.371 59 F C 1.169 176.906 175.800 -0.104 0.000 1.083 59 F CA -0.782 57.253 58.000 0.059 0.000 1.174 59 F CB 1.249 40.305 39.000 0.094 0.000 1.096 59 F HN 0.043 nan 8.300 nan 0.000 0.545 60 S N 6.043 121.538 115.700 -0.340 0.000 2.700 60 S HA 0.453 4.923 4.470 0.000 0.000 0.321 60 S C -0.334 174.074 174.600 -0.320 0.000 1.161 60 S CA -0.481 57.154 58.200 -0.942 0.000 1.078 60 S CB -0.847 61.465 63.200 -1.480 0.000 1.302 60 S HN 0.501 nan 8.310 nan 0.000 0.540 61 L N 3.702 124.849 121.223 -0.127 0.000 2.334 61 L HA 0.894 5.234 4.340 0.000 0.000 0.272 61 L C 0.135 176.996 176.870 -0.014 0.000 1.020 61 L CA -0.828 53.974 54.840 -0.063 0.000 0.812 61 L CB 1.845 43.874 42.059 -0.049 0.000 1.264 61 L HN 0.631 nan 8.230 nan 0.000 0.439 62 A N 0.858 123.671 122.820 -0.011 0.000 2.498 62 A HA 0.819 5.139 4.320 0.000 0.000 0.298 62 A C -1.098 176.495 177.584 0.015 0.000 1.075 62 A CA -0.483 51.567 52.037 0.022 0.000 0.714 62 A CB 1.897 20.912 19.000 0.025 0.000 1.299 62 A HN 0.536 nan 8.150 nan 0.000 0.407 63 S N 1.008 116.726 115.700 0.031 0.000 2.498 63 S HA 0.529 4.999 4.470 0.000 0.000 0.317 63 S C -0.723 173.890 174.600 0.021 0.000 1.090 63 S CA -0.376 57.849 58.200 0.041 0.000 1.089 63 S CB 0.718 63.970 63.200 0.087 0.000 0.997 63 S HN 0.517 nan 8.310 nan 0.000 0.470 64 L N 3.905 125.132 121.223 0.006 0.000 2.270 64 L HA 0.400 4.740 4.340 0.000 0.000 0.286 64 L C -0.446 176.423 176.870 -0.002 0.000 1.059 64 L CA -0.570 54.261 54.840 -0.014 0.000 0.839 64 L CB 0.143 42.190 42.059 -0.020 0.000 1.221 64 L HN 0.483 nan 8.230 nan 0.000 0.431 65 N N 1.838 120.527 118.700 -0.017 0.000 2.419 65 N HA 0.455 5.195 4.740 0.000 0.000 0.277 65 N C -0.785 174.717 175.510 -0.013 0.000 1.006 65 N CA -0.299 52.758 53.050 0.012 0.000 0.923 65 N CB 1.834 40.362 38.487 0.068 0.000 1.140 65 N HN 0.493 nan 8.380 nan 0.000 0.488 66 S N 1.078 116.779 115.700 0.002 0.000 2.677 66 S HA 0.540 5.010 4.470 0.000 0.000 0.283 66 S C -3.095 171.508 174.600 0.004 0.000 1.159 66 S CA -1.381 56.817 58.200 -0.004 0.000 1.001 66 S CB 2.366 65.561 63.200 -0.009 0.000 1.032 66 S HN 0.253 nan 8.310 nan 0.000 0.487 67 P HA 0.216 nan 4.420 nan 0.000 0.271 67 P C -0.717 176.585 177.300 0.004 0.000 1.216 67 P CA -0.287 62.817 63.100 0.007 0.000 0.771 67 P CB 0.799 32.502 31.700 0.006 0.000 0.864 68 K N 3.065 123.470 120.400 0.007 0.000 2.132 68 K HA 0.182 4.502 4.320 0.000 0.000 0.241 68 K C 0.820 177.422 176.600 0.004 0.000 1.000 68 K CA -0.396 55.894 56.287 0.005 0.000 0.911 68 K CB 0.743 33.249 32.500 0.009 0.000 1.093 68 K HN 0.566 nan 8.250 nan 0.000 0.460 69 N N -1.015 117.687 118.700 0.002 0.000 1.742 69 N HA -0.321 4.419 4.740 0.000 0.000 0.162 69 N C 0.842 176.352 175.510 -0.000 0.000 0.678 69 N CA 1.256 54.307 53.050 0.002 0.000 1.210 69 N CB -1.424 37.066 38.487 0.004 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.449 108.352 108.800 0.001 0.000 2.571 70 G HA2 0.396 4.356 3.960 0.000 0.000 0.225 70 G HA3 0.396 4.356 3.960 0.000 0.000 0.225 70 G C 0.466 175.366 174.900 0.001 0.000 1.731 70 G CA 0.989 46.089 45.100 0.000 0.000 0.858 70 G HN 0.690 nan 8.290 nan 0.000 0.611 71 S N -0.065 115.637 115.700 0.003 0.000 2.561 71 S HA 0.310 4.780 4.470 0.000 0.000 0.282 71 S C 0.177 174.781 174.600 0.007 0.000 1.123 71 S CA -0.666 57.537 58.200 0.004 0.000 1.011 71 S CB 0.326 63.529 63.200 0.005 0.000 1.244 71 S HN 0.138 nan 8.310 nan 0.000 0.503 72 N N 2.057 120.763 118.700 0.010 0.000 3.027 72 N HA 0.049 4.789 4.740 0.000 0.000 0.309 72 N C 0.650 176.169 175.510 0.014 0.000 1.222 72 N CA 0.157 53.215 53.050 0.014 0.000 1.187 72 N CB 0.098 38.596 38.487 0.018 0.000 1.458 72 N HN 0.657 nan 8.380 nan 0.000 0.535 73 Q N 0.547 120.354 119.800 0.012 0.000 2.225 73 Q HA 0.094 4.434 4.340 0.000 0.000 0.193 73 Q C -0.284 175.724 176.000 0.014 0.000 0.990 73 Q CA 0.384 56.194 55.803 0.012 0.000 0.841 73 Q CB 0.311 29.055 28.738 0.010 0.000 0.941 73 Q HN 0.299 nan 8.270 nan 0.000 0.516 74 L N 2.260 123.491 121.223 0.013 0.000 2.318 74 L HA 0.407 4.747 4.340 0.000 0.000 0.277 74 L C -1.465 175.415 176.870 0.017 0.000 1.008 74 L CA -0.527 54.322 54.840 0.015 0.000 0.846 74 L CB 1.728 43.794 42.059 0.013 0.000 1.220 74 L HN -0.019 nan 8.230 nan 0.000 0.423 75 V N 6.097 126.023 119.914 0.020 0.000 2.406 75 V HA 0.354 4.474 4.120 0.000 0.000 0.272 75 V C 0.392 176.500 176.094 0.024 0.000 1.043 75 V CA -0.594 61.721 62.300 0.024 0.000 0.915 75 V CB 1.264 33.107 31.823 0.034 0.000 0.988 75 V HN 0.468 nan 8.190 nan 0.000 0.466 76 I N 4.133 124.716 120.570 0.022 0.000 2.371 76 I HA 0.287 4.457 4.170 0.000 0.000 0.290 76 I C 0.467 176.599 176.117 0.024 0.000 1.028 76 I CA 0.651 61.963 61.300 0.021 0.000 1.345 76 I CB 1.382 39.393 38.000 0.018 0.000 1.407 76 I HN 0.662 nan 8.210 nan 0.000 0.501 77 S N 8.132 123.848 115.700 0.026 0.000 2.774 77 S HA 0.600 5.070 4.470 0.000 0.000 0.297 77 S C -0.423 174.190 174.600 0.022 0.000 1.143 77 S CA -0.840 57.379 58.200 0.030 0.000 1.090 77 S CB 0.539 63.762 63.200 0.039 0.000 1.019 77 S HN 0.728 nan 8.310 nan 0.000 0.482 78 R N 2.004 122.513 120.500 0.015 0.000 2.803 78 R HA 0.738 5.078 4.340 0.000 0.000 0.276 78 R C -0.645 175.655 176.300 -0.000 0.000 0.978 78 R CA -0.763 55.341 56.100 0.008 0.000 0.939 78 R CB 0.547 30.849 30.300 0.003 0.000 1.179 78 R HN 0.449 nan 8.270 nan 0.000 0.472 79 c N 1.282 119.877 118.600 -0.007 0.000 2.605 79 c HA 0.779 5.349 4.570 0.000 0.000 0.404 79 c C 0.296 174.363 174.090 -0.038 0.000 1.284 79 c CA 0.424 56.739 56.329 -0.023 0.000 2.199 79 c CB 0.330 42.819 42.510 -0.034 0.000 2.647 79 c HN 0.874 nan 8.230 nan 0.000 0.604 80 A N 3.607 126.401 122.820 -0.043 0.000 2.564 80 A HA 0.606 4.926 4.320 0.000 0.000 0.288 80 A C -0.775 176.773 177.584 -0.061 0.000 1.164 80 A CA -0.502 51.504 52.037 -0.051 0.000 0.712 80 A CB 0.793 19.769 19.000 -0.040 0.000 1.303 80 A HN 0.814 nan 8.150 nan 0.000 0.418 81 N N 0.509 119.171 118.700 -0.063 0.000 2.406 81 N HA 0.222 4.962 4.740 0.000 0.000 0.251 81 N C 1.241 176.721 175.510 -0.049 0.000 1.069 81 N CA 0.709 53.716 53.050 -0.071 0.000 0.947 81 N CB 1.374 39.821 38.487 -0.067 0.000 1.111 81 N HN 0.759 nan 8.380 nan 0.000 0.497 82 G N 4.384 113.137 108.800 -0.079 0.000 2.628 82 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 82 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 82 G C 1.585 176.474 174.900 -0.018 0.000 1.240 82 G CA 0.829 45.887 45.100 -0.070 0.000 0.792 82 G HN 0.634 nan 8.290 nan 0.000 0.593 83 L N 0.371 121.555 121.223 -0.065 0.000 2.010 83 L HA -0.233 4.107 4.340 0.000 0.000 0.219 83 L C 2.855 179.815 176.870 0.151 0.000 1.077 83 L CA 1.636 56.549 54.840 0.121 0.000 0.773 83 L CB -0.610 41.500 42.059 0.086 0.000 0.892 83 L HN 0.233 nan 8.230 nan 0.000 0.436 84 N N -0.281 118.461 118.700 0.070 0.000 2.069 84 N HA -0.152 4.588 4.740 0.000 0.000 0.191 84 N C 1.872 177.424 175.510 0.070 0.000 1.031 84 N CA 1.604 54.684 53.050 0.051 0.000 0.852 84 N CB -0.302 38.189 38.487 0.007 0.000 1.018 84 N HN 0.139 nan 8.380 nan 0.000 0.423 85 V N 1.344 121.306 119.914 0.080 0.000 2.233 85 V HA -0.193 3.927 4.120 0.000 0.000 0.247 85 V C 2.573 178.871 176.094 0.340 0.000 1.050 85 V CA 1.326 63.726 62.300 0.166 0.000 1.010 85 V CB -0.666 31.262 31.823 0.174 0.000 0.637 85 V HN 0.052 nan 8.190 nan 0.000 0.444 86 V N 1.109 121.178 119.914 0.258 0.000 2.324 86 V HA -0.286 3.834 4.120 0.000 0.000 0.250 86 V C 2.787 178.934 176.094 0.088 0.000 1.060 86 V CA 2.460 64.902 62.300 0.237 0.000 1.042 86 V CB -1.028 30.917 31.823 0.204 0.000 0.650 86 V HN 0.792 nan 8.190 nan 0.000 0.450 87 S N 0.426 116.087 115.700 -0.065 0.000 2.370 87 S HA -0.289 4.181 4.470 0.000 0.000 0.226 87 S C 1.969 176.522 174.600 -0.078 0.000 1.033 87 S CA 1.826 59.879 58.200 -0.246 0.000 1.011 87 S CB -0.884 62.182 63.200 -0.223 0.000 0.852 87 S HN 0.576 nan 8.310 nan 0.000 0.457 88 F N 2.074 121.948 119.950 -0.125 0.000 2.025 88 F HA -0.082 4.445 4.527 0.000 0.000 0.297 88 F C 1.821 177.505 175.800 -0.194 0.000 1.132 88 F CA 1.607 59.491 58.000 -0.193 0.000 1.191 88 F CB -0.913 37.909 39.000 -0.296 0.000 0.963 88 F HN 0.192 nan 8.300 nan 0.000 0.481 89 F N 0.842 120.663 119.950 -0.216 0.000 2.095 89 F HA -0.224 4.303 4.527 0.000 0.000 0.298 89 F C 2.444 178.080 175.800 -0.273 0.000 1.104 89 F CA 1.930 59.742 58.000 -0.314 0.000 1.232 89 F CB -0.994 37.988 39.000 -0.030 0.000 0.987 89 F HN 0.011 nan 8.300 nan 0.000 0.475 90 I N -0.936 119.632 120.570 -0.004 0.000 2.248 90 I HA -0.362 3.808 4.170 0.000 0.000 0.248 90 I C 2.381 178.422 176.117 -0.126 0.000 1.107 90 I CA 1.407 62.667 61.300 -0.067 0.000 1.373 90 I CB -0.574 37.349 38.000 -0.127 0.000 1.055 90 I HN 0.073 nan 8.210 nan 0.000 0.418 91 S N 0.716 116.299 115.700 -0.195 0.000 2.345 91 S HA -0.086 4.384 4.470 0.000 0.000 0.220 91 S C 2.028 176.493 174.600 -0.224 0.000 1.031 91 S CA 1.097 59.178 58.200 -0.197 0.000 0.996 91 S CB -0.224 62.853 63.200 -0.205 0.000 0.882 91 S HN 0.323 nan 8.310 nan 0.000 0.445 92 I N 1.629 121.978 120.570 -0.367 0.000 2.208 92 I HA -0.217 3.953 4.170 0.000 0.000 0.245 92 I C 2.118 178.135 176.117 -0.167 0.000 1.097 92 I CA 1.220 62.327 61.300 -0.322 0.000 1.363 92 I CB -0.503 37.200 38.000 -0.495 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.451 121.601 121.223 -0.122 0.000 2.012 93 L HA -0.253 4.087 4.340 0.000 0.000 0.210 93 L C 2.591 179.428 176.870 -0.055 0.000 1.073 93 L CA 1.718 56.523 54.840 -0.058 0.000 0.748 93 L CB -0.651 41.392 42.059 -0.026 0.000 0.891 93 L HN 0.206 nan 8.230 nan 0.000 0.431 94 K N 0.005 120.367 120.400 -0.064 0.000 2.057 94 K HA -0.155 4.165 4.320 0.000 0.000 0.207 94 K C 2.121 178.691 176.600 -0.051 0.000 1.049 94 K CA 1.229 57.486 56.287 -0.050 0.000 0.931 94 K CB -0.146 32.323 32.500 -0.052 0.000 0.714 94 K HN 0.187 nan 8.250 nan 0.000 0.440 95 R N 0.538 120.996 120.500 -0.070 0.000 2.328 95 R HA -0.030 4.310 4.340 0.000 0.000 0.207 95 R C 0.724 176.994 176.300 -0.050 0.000 1.056 95 R CA 1.210 57.273 56.100 -0.062 0.000 1.016 95 R CB 0.130 30.381 30.300 -0.082 0.000 0.872 95 R HN 0.152 nan 8.270 nan 0.000 0.471 96 S N -2.301 113.371 115.700 -0.046 0.000 3.025 96 S HA 0.116 4.586 4.470 0.000 0.000 0.251 96 S C 0.755 175.341 174.600 -0.024 0.000 0.954 96 S CA -0.564 57.616 58.200 -0.034 0.000 1.092 96 S CB 0.967 64.145 63.200 -0.036 0.000 1.079 96 S HN 0.023 nan 8.310 nan 0.000 0.543 97 S N 2.661 118.347 115.700 -0.022 0.000 2.400 97 S HA -0.148 4.322 4.470 0.000 0.000 0.232 97 S C 2.043 176.637 174.600 -0.011 0.000 1.025 97 S CA 1.859 60.049 58.200 -0.015 0.000 0.993 97 S CB -0.580 62.611 63.200 -0.015 0.000 0.808 97 S HN 0.878 nan 8.310 nan 0.000 0.478 98 S N 0.187 115.880 115.700 -0.012 0.000 2.547 98 S HA 0.264 4.734 4.470 0.000 0.000 0.235 98 S C 0.894 175.490 174.600 -0.007 0.000 0.980 98 S CA 0.578 58.772 58.200 -0.009 0.000 0.941 98 S CB -0.180 63.014 63.200 -0.009 0.000 0.763 98 S HN 0.633 nan 8.310 nan 0.000 0.532 99 A N 0.592 123.408 122.820 -0.007 0.000 2.674 99 A HA 0.627 4.947 4.320 0.000 0.000 0.286 99 A C -0.455 177.128 177.584 -0.002 0.000 0.980 99 A CA -0.770 51.264 52.037 -0.005 0.000 1.028 99 A CB -0.117 18.879 19.000 -0.007 0.000 1.199 99 A HN 0.647 nan 8.150 nan 0.000 0.499 100 L N -3.800 117.424 121.223 0.001 0.000 2.592 100 L HA 0.887 5.227 4.340 0.000 0.000 0.258 100 L C -0.674 176.203 176.870 0.011 0.000 0.926 100 L CA -0.375 54.469 54.840 0.007 0.000 0.885 100 L CB 0.915 42.978 42.059 0.007 0.000 1.380 100 L HN -0.041 nan 8.230 nan 0.000 0.415 101 T N -0.512 114.054 114.554 0.019 0.000 2.696 101 T HA 0.936 5.286 4.350 0.000 0.000 0.291 101 T C 0.329 175.055 174.700 0.043 0.000 1.095 101 T CA -0.071 62.043 62.100 0.022 0.000 1.026 101 T CB 1.479 70.358 68.868 0.018 0.000 1.390 101 T HN 1.682 nan 8.240 nan 0.000 0.513 102 G N 0.583 109.410 108.800 0.045 0.000 2.527 102 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 102 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 102 G C 0.451 175.403 174.900 0.088 0.000 1.175 102 G CA 1.018 46.170 45.100 0.088 0.000 0.962 102 G HN 0.881 nan 8.290 nan 0.000 0.560 103 H N 0.236 119.302 119.070 -0.007 0.000 2.352 103 H HA 0.072 4.628 4.556 0.000 0.000 0.299 103 H C 2.472 177.793 175.328 -0.012 0.000 1.097 103 H CA 1.645 57.687 56.048 -0.010 0.000 1.311 103 H CB -0.337 29.418 29.762 -0.012 0.000 1.377 103 H HN 0.313 nan 8.280 nan 0.000 0.504 104 L N 0.520 121.818 121.223 0.125 0.000 2.834 104 L HA -0.057 4.283 4.340 0.000 0.000 0.252 104 L C 2.047 178.935 176.870 0.031 0.000 1.152 104 L CA 0.658 55.534 54.840 0.059 0.000 0.898 104 L CB -0.107 41.977 42.059 0.042 0.000 1.078 104 L HN 0.268 nan 8.230 nan 0.000 0.439 105 R N -0.872 119.642 120.500 0.024 0.000 2.561 105 R HA 0.042 4.382 4.340 0.000 0.000 0.213 105 R C 1.598 177.894 176.300 -0.006 0.000 0.885 105 R CA 0.104 56.207 56.100 0.006 0.000 1.002 105 R CB 0.454 30.756 30.300 0.003 0.000 1.432 105 R HN 0.255 nan 8.270 nan 0.000 0.651 106 E N 0.905 121.094 120.200 -0.019 0.000 2.170 106 E HA -0.102 4.248 4.350 0.000 0.000 0.191 106 E C 1.699 178.286 176.600 -0.023 0.000 0.981 106 E CA 0.646 57.024 56.400 -0.037 0.000 0.830 106 E CB 0.119 29.768 29.700 -0.086 0.000 0.775 106 E HN 0.106 nan 8.360 nan 0.000 0.470 107 L N 1.298 122.516 121.223 -0.008 0.000 2.042 107 L HA -0.169 4.171 4.340 0.000 0.000 0.210 107 L C 2.073 178.944 176.870 0.002 0.000 1.076 107 L CA 1.422 56.263 54.840 0.001 0.000 0.749 107 L CB -0.450 41.618 42.059 0.015 0.000 0.893 107 L HN 0.144 nan 8.230 nan 0.000 0.432 108 L N -0.407 120.819 121.223 0.004 0.000 1.976 108 L HA -0.191 4.149 4.340 0.000 0.000 0.209 108 L C 2.648 179.525 176.870 0.012 0.000 1.071 108 L CA 2.668 57.511 54.840 0.006 0.000 0.746 108 L CB -1.255 40.804 42.059 -0.000 0.000 0.890 108 L HN 0.606 nan 8.230 nan 0.000 0.432 109 T N -3.673 110.885 114.554 0.007 0.000 2.737 109 T HA -0.227 4.123 4.350 0.000 0.000 0.269 109 T C 1.724 176.433 174.700 0.016 0.000 1.040 109 T CA 1.927 64.033 62.100 0.010 0.000 1.142 109 T CB -1.527 67.341 68.868 0.000 0.000 0.861 109 T HN 0.619 nan 8.240 nan 0.000 0.456 110 T N -0.174 114.386 114.554 0.010 0.000 2.978 110 T HA 0.180 4.530 4.350 0.000 0.000 0.262 110 T C 1.836 176.556 174.700 0.034 0.000 1.063 110 T CA 0.341 62.449 62.100 0.013 0.000 1.140 110 T CB -0.508 68.360 68.868 -0.000 0.000 0.886 110 T HN 0.191 nan 8.240 nan 0.000 0.470 111 L N 1.377 122.622 121.223 0.038 0.000 2.156 111 L HA 0.182 4.522 4.340 0.000 0.000 0.208 111 L C 2.490 179.426 176.870 0.111 0.000 1.095 111 L CA 1.526 56.404 54.840 0.063 0.000 0.770 111 L CB -0.600 41.483 42.059 0.039 0.000 0.914 111 L HN 0.293 nan 8.230 nan 0.000 0.439 112 E N -1.220 119.035 120.200 0.092 0.000 2.072 112 E HA -0.187 4.163 4.350 0.000 0.000 0.191 112 E C 1.923 178.619 176.600 0.160 0.000 0.985 112 E CA 1.744 58.224 56.400 0.134 0.000 0.801 112 E CB -0.200 29.551 29.700 0.085 0.000 0.750 112 E HN 0.613 nan 8.360 nan 0.000 0.452 113 T N 0.956 115.565 114.554 0.093 0.000 2.788 113 T HA -0.175 4.175 4.350 0.000 0.000 0.268 113 T C 1.964 176.700 174.700 0.061 0.000 1.044 113 T CA 0.956 63.092 62.100 0.060 0.000 1.139 113 T CB -0.286 68.597 68.868 0.024 0.000 0.867 113 T HN 0.046 nan 8.240 nan 0.000 0.454 114 L N 0.145 121.426 121.223 0.096 0.000 2.027 114 L HA 0.041 4.381 4.340 0.000 0.000 0.206 114 L C 2.347 179.354 176.870 0.229 0.000 1.074 114 L CA 1.547 56.453 54.840 0.110 0.000 0.745 114 L CB -1.171 40.979 42.059 0.151 0.000 0.898 114 L HN 0.240 nan 8.230 nan 0.000 0.433 115 Y N 0.749 121.144 120.300 0.157 0.000 2.193 115 Y HA -0.111 4.439 4.550 0.000 0.000 0.285 115 Y C 2.112 178.123 175.900 0.186 0.000 1.166 115 Y CA 1.662 59.884 58.100 0.203 0.000 1.181 115 Y CB -0.753 37.782 38.460 0.125 0.000 0.976 115 Y HN 0.246 nan 8.280 nan 0.000 0.520 116 G N -1.591 107.238 108.800 0.047 0.000 3.088 116 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 116 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 116 G C 1.443 176.294 174.900 -0.082 0.000 1.173 116 G CA 0.579 45.636 45.100 -0.071 0.000 0.779 116 G HN 0.491 nan 8.290 nan 0.000 0.540 117 S N -0.462 115.174 115.700 -0.108 0.000 2.501 117 S HA 0.316 4.786 4.470 0.000 0.000 0.220 117 S C 0.442 174.837 174.600 -0.341 0.000 0.997 117 S CA -0.457 57.595 58.200 -0.247 0.000 0.919 117 S CB -0.125 62.859 63.200 -0.360 0.000 0.778 117 S HN 0.024 nan 8.310 nan 0.000 0.523 118 F N 3.270 123.160 119.950 -0.100 0.000 2.379 118 F HA 0.544 5.071 4.527 0.000 0.000 0.332 118 F C 0.804 176.530 175.800 -0.124 0.000 1.096 118 F CA -0.666 57.277 58.000 -0.094 0.000 1.105 118 F CB 1.427 40.380 39.000 -0.079 0.000 1.189 118 F HN 0.134 nan 8.300 nan 0.000 0.515 119 S N 1.228 116.989 115.700 0.102 0.000 2.566 119 S HA 0.464 4.934 4.470 0.000 0.000 0.324 119 S C 0.191 174.781 174.600 -0.016 0.000 1.081 119 S CA -0.796 57.404 58.200 0.000 0.000 1.105 119 S CB 1.025 64.210 63.200 -0.025 0.000 0.981 119 S HN 0.359 nan 8.310 nan 0.000 0.464 120 V N 2.955 122.822 119.914 -0.079 0.000 2.244 120 V HA -0.146 3.974 4.120 0.000 0.000 0.244 120 V C 2.235 178.142 176.094 -0.312 0.000 1.042 120 V CA 1.967 64.182 62.300 -0.141 0.000 1.006 120 V CB -1.237 30.497 31.823 -0.148 0.000 0.641 120 V HN 0.893 nan 8.190 nan 0.000 0.446 121 E N 0.928 120.885 120.200 -0.407 0.000 2.448 121 E HA -0.220 4.130 4.350 0.000 0.000 0.203 121 E C 1.274 177.612 176.600 -0.436 0.000 1.046 121 E CA 1.342 57.331 56.400 -0.686 0.000 0.871 121 E CB -0.554 28.949 29.700 -0.329 0.000 0.790 121 E HN 0.639 nan 8.360 nan 0.000 0.545 122 D N -0.601 119.674 120.400 -0.208 0.000 2.305 122 D HA 0.025 4.665 4.640 0.000 0.000 0.206 122 D C 1.013 177.322 176.300 0.015 0.000 0.974 122 D CA 0.257 54.224 54.000 -0.055 0.000 0.871 122 D CB 0.082 40.871 40.800 -0.018 0.000 0.947 122 D HN 0.100 nan 8.370 nan 0.000 0.516 123 L N -0.222 120.995 121.223 -0.009 0.000 2.465 123 L HA 0.032 4.372 4.340 0.000 0.000 0.224 123 L C 1.732 178.719 176.870 0.196 0.000 1.145 123 L CA 0.776 55.698 54.840 0.137 0.000 0.834 123 L CB -0.680 41.454 42.059 0.127 0.000 0.944 123 L HN 0.108 nan 8.230 nan 0.000 0.451 124 F N -0.183 119.816 119.950 0.081 0.000 2.120 124 F HA -0.243 4.284 4.527 0.000 0.000 0.300 124 F C 2.070 177.905 175.800 0.059 0.000 1.095 124 F CA 0.827 58.861 58.000 0.058 0.000 1.249 124 F CB -0.213 38.814 39.000 0.044 0.000 0.995 124 F HN 0.262 nan 8.300 nan 0.000 0.480 125 G N -0.915 108.043 108.800 0.263 0.000 3.393 125 G HA2 0.464 4.424 3.960 0.000 0.000 0.255 125 G HA3 0.464 4.424 3.960 0.000 0.000 0.255 125 G C -0.092 174.897 174.900 0.148 0.000 1.097 125 G CA 0.256 45.457 45.100 0.167 0.000 0.780 125 G HN 0.294 nan 8.290 nan 0.000 0.540 126 A N 0.705 123.638 122.820 0.187 0.000 2.304 126 A HA 0.533 4.853 4.320 0.000 0.000 0.301 126 A C 0.137 177.856 177.584 0.225 0.000 1.132 126 A CA -0.766 51.406 52.037 0.225 0.000 0.819 126 A CB 0.467 19.677 19.000 0.351 0.000 1.094 126 A HN 0.241 nan 8.150 nan 0.000 0.492 127 N N 3.338 122.168 118.700 0.217 0.000 2.508 127 N HA 0.045 4.785 4.740 0.000 0.000 0.253 127 N C 0.481 176.100 175.510 0.181 0.000 1.145 127 N CA -0.375 52.771 53.050 0.159 0.000 0.973 127 N CB 0.881 39.433 38.487 0.107 0.000 1.305 127 N HN 0.496 nan 8.380 nan 0.000 0.506 128 L N 1.247 122.520 121.223 0.083 0.000 2.450 128 L HA -0.150 4.190 4.340 0.000 0.000 0.225 128 L C 0.802 177.702 176.870 0.050 0.000 1.145 128 L CA 1.285 56.070 54.840 -0.092 0.000 0.801 128 L CB -0.971 41.029 42.059 -0.097 0.000 0.924 128 L HN 0.427 nan 8.230 nan 0.000 0.447 129 N N -0.051 118.740 118.700 0.152 0.000 2.558 129 N HA 0.044 4.784 4.740 0.000 0.000 0.281 129 N C 1.262 176.829 175.510 0.096 0.000 1.219 129 N CA -0.174 53.000 53.050 0.206 0.000 0.942 129 N CB 0.308 38.835 38.487 0.066 0.000 1.241 129 N HN 0.210 nan 8.380 nan 0.000 0.511 130 R N 0.466 121.017 120.500 0.086 0.000 2.323 130 R HA 0.029 4.369 4.340 0.000 0.000 0.198 130 R C -0.559 175.388 176.300 -0.588 0.000 0.988 130 R CA 0.819 56.792 56.100 -0.213 0.000 1.041 130 R CB 0.182 30.382 30.300 -0.167 0.000 0.926 130 R HN 0.236 nan 8.270 nan 0.000 0.476 131 Y N 0.000 120.417 120.300 0.195 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.195 58.100 0.158 0.000 1.940 131 Y CB 0.000 38.576 38.460 0.194 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758