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_N 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 0.000 176.570 176.519 0.085 0.000 1.175 24 W CA 0.000 57.365 57.345 0.034 0.000 1.226 24 W CB 0.000 29.477 29.460 0.029 0.000 1.126 25 A N 2.176 125.268 122.820 0.454 0.000 2.550 25 A HA 0.241 4.561 4.320 -0.000 0.000 0.263 25 A C -1.082 176.665 177.584 0.272 0.000 1.065 25 A CA 0.879 53.080 52.037 0.273 0.000 0.786 25 A CB -0.870 18.315 19.000 0.307 0.000 0.985 25 A HN 0.389 nan 8.150 nan 0.000 0.518 26 Y N 3.484 123.782 120.300 -0.002 0.000 2.488 26 Y HA 0.492 5.042 4.550 -0.000 0.000 0.325 26 Y C -1.696 174.173 175.900 -0.053 0.000 1.204 26 Y CA -2.383 55.701 58.100 -0.027 0.000 1.229 26 Y CB 1.130 39.577 38.460 -0.022 0.000 1.274 26 Y HN 0.557 nan 8.280 nan 0.000 0.493 27 P HA -0.003 nan 4.420 nan 0.000 0.257 27 P C -0.952 176.279 177.300 -0.115 0.000 1.189 27 P CA 0.364 63.348 63.100 -0.194 0.000 0.780 27 P CB -0.286 31.232 31.700 -0.304 0.000 0.772 28 c N 5.675 124.170 118.600 -0.175 0.000 2.168 28 c HA 0.274 4.843 4.570 -0.000 0.000 0.333 28 c C 1.620 175.507 174.090 -0.339 0.000 1.106 28 c CA -0.634 55.504 56.329 -0.318 0.000 1.574 28 c CB -1.487 40.642 42.510 -0.635 0.000 2.055 28 c HN 0.696 nan 8.230 nan 0.000 0.473 29 c N 2.380 120.898 118.600 -0.136 0.000 2.464 29 c HA 0.632 5.202 4.570 -0.000 0.000 0.398 29 c C 0.095 174.256 174.090 0.119 0.000 1.451 29 c CA -0.580 55.737 56.329 -0.019 0.000 1.986 29 c CB 0.570 43.088 42.510 0.013 0.000 2.004 29 c HN 0.838 nan 8.230 nan 0.000 0.530 30 H N -0.178 118.937 119.070 0.075 0.000 2.727 30 H HA 0.533 5.089 4.556 -0.000 0.000 0.330 30 H C -1.138 174.206 175.328 0.026 0.000 0.986 30 H CA -0.160 55.948 56.048 0.099 0.000 1.251 30 H CB 1.682 31.521 29.762 0.128 0.000 1.493 30 H HN 0.671 nan 8.280 nan 0.000 0.515 31 V N 5.100 124.798 119.914 -0.361 0.000 2.637 31 V HA 0.180 4.300 4.120 -0.000 0.000 0.296 31 V C 0.558 176.531 176.094 -0.203 0.000 1.046 31 V CA 0.066 62.229 62.300 -0.229 0.000 1.066 31 V CB 1.099 32.795 31.823 -0.212 0.000 0.968 31 V HN 0.827 nan 8.190 nan 0.000 0.483 32 T N 3.839 118.363 114.554 -0.051 0.000 2.949 32 T HA 0.283 4.633 4.350 -0.000 0.000 0.300 32 T C -0.429 174.255 174.700 -0.027 0.000 0.988 32 T CA -0.429 61.672 62.100 0.002 0.000 0.993 32 T CB 1.395 70.303 68.868 0.067 0.000 0.984 32 T HN 0.770 nan 8.240 nan 0.000 0.442 33 Q N 3.673 123.453 119.800 -0.034 0.000 2.283 33 Q HA 0.094 4.434 4.340 -0.000 0.000 0.301 33 Q C -0.174 175.802 176.000 -0.040 0.000 1.063 33 Q CA 0.086 55.864 55.803 -0.042 0.000 0.952 33 Q CB 0.214 28.931 28.738 -0.035 0.000 1.166 33 Q HN 0.525 nan 8.270 nan 0.000 0.381 34 L N 5.011 126.199 121.223 -0.059 0.000 2.540 34 L HA 0.007 4.347 4.340 -0.000 0.000 0.276 34 L C 0.791 177.633 176.870 -0.048 0.000 1.212 34 L CA 0.497 55.295 54.840 -0.070 0.000 0.893 34 L CB 0.244 42.232 42.059 -0.117 0.000 1.138 34 L HN 0.728 nan 8.230 nan 0.000 0.491 35 R N 4.063 124.542 120.500 -0.035 0.000 4.806 35 R HA 0.067 4.407 4.340 -0.000 0.000 0.194 35 R C 1.249 177.540 176.300 -0.014 0.000 2.211 35 R CA 0.618 56.707 56.100 -0.019 0.000 1.801 35 R CB -1.022 29.272 30.300 -0.009 0.000 1.251 35 R HN 0.789 nan 8.270 nan 0.000 0.747 36 A N -0.326 122.481 122.820 -0.020 0.000 3.420 36 A HA -0.411 3.909 4.320 -0.000 0.000 0.269 36 A C 1.703 179.294 177.584 0.010 0.000 1.122 36 A CA 1.889 53.921 52.037 -0.008 0.000 1.023 36 A CB -1.248 17.751 19.000 -0.001 0.000 1.099 36 A HN 0.595 nan 8.150 nan 0.000 0.860 37 Q N -1.531 118.274 119.800 0.008 0.000 2.029 37 Q HA 0.060 4.400 4.340 -0.000 0.000 0.209 37 Q C 0.807 176.888 176.000 0.135 0.000 0.999 37 Q CA 1.984 57.819 55.803 0.053 0.000 0.857 37 Q CB -0.132 28.632 28.738 0.043 0.000 0.926 37 Q HN 1.592 nan 8.270 nan 0.000 0.415 38 H N -2.908 116.153 119.070 -0.015 0.000 2.930 38 H HA 0.239 4.795 4.556 -0.000 0.000 0.278 38 H C -1.363 173.950 175.328 -0.025 0.000 1.185 38 H CA -1.174 54.862 56.048 -0.019 0.000 1.662 38 H CB -0.171 29.581 29.762 -0.017 0.000 2.032 38 H HN 0.053 nan 8.280 nan 0.000 0.496 39 L N 1.865 123.015 121.223 -0.122 0.000 2.331 39 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 39 L C -0.095 176.699 176.870 -0.127 0.000 1.106 39 L CA -0.793 53.935 54.840 -0.188 0.000 0.824 39 L CB -0.127 41.880 42.059 -0.086 0.000 1.142 39 L HN 0.729 nan 8.230 nan 0.000 0.443 40 L N 3.860 124.959 121.223 -0.205 0.000 2.825 40 L HA 0.120 4.460 4.340 -0.000 0.000 0.278 40 L C 1.050 177.947 176.870 0.045 0.000 1.125 40 L CA 0.766 55.606 54.840 -0.000 0.000 1.023 40 L CB -0.467 41.568 42.059 -0.041 0.000 1.377 40 L HN 0.963 nan 8.230 nan 0.000 0.471 41 A N 4.992 127.892 122.820 0.133 0.000 2.540 41 A HA 0.001 4.321 4.320 -0.000 0.000 0.239 41 A C 1.429 179.013 177.584 0.000 0.000 1.061 41 A CA -0.065 51.998 52.037 0.043 0.000 0.758 41 A CB 0.042 19.064 19.000 0.036 0.000 0.991 41 A HN 0.907 nan 8.150 nan 0.000 0.502 42 L N 1.223 122.420 121.223 -0.043 0.000 2.263 42 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 42 L C 2.306 179.177 176.870 0.001 0.000 1.111 42 L CA 1.836 56.647 54.840 -0.049 0.000 0.773 42 L CB -0.261 41.756 42.059 -0.070 0.000 0.906 42 L HN 0.940 nan 8.230 nan 0.000 0.439 43 E N -0.442 119.762 120.200 0.006 0.000 2.072 43 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 43 E C 1.778 178.388 176.600 0.017 0.000 0.985 43 E CA 1.133 57.541 56.400 0.013 0.000 0.801 43 E CB -0.062 29.641 29.700 0.005 0.000 0.750 43 E HN 0.590 nan 8.360 nan 0.000 0.452 44 N N 1.088 119.801 118.700 0.022 0.000 2.039 44 N HA -0.104 4.636 4.740 -0.000 0.000 0.193 44 N C 0.869 176.397 175.510 0.030 0.000 1.044 44 N CA 0.747 53.815 53.050 0.030 0.000 0.847 44 N CB -0.501 38.020 38.487 0.056 0.000 1.030 44 N HN 0.054 nan 8.380 nan 0.000 0.422 45 I N 0.967 121.554 120.570 0.029 0.000 2.815 45 I HA -0.123 4.047 4.170 -0.000 0.000 0.291 45 I C 1.239 177.375 176.117 0.031 0.000 1.209 45 I CA 0.596 61.914 61.300 0.029 0.000 1.431 45 I CB 0.517 38.535 38.000 0.030 0.000 1.351 45 I HN 0.173 nan 8.210 nan 0.000 0.585 46 S N 1.261 116.972 115.700 0.019 0.000 2.904 46 S HA 0.342 4.812 4.470 -0.000 0.000 0.260 46 S C -0.298 174.286 174.600 -0.027 0.000 1.000 46 S CA -0.558 57.649 58.200 0.011 0.000 1.274 46 S CB 0.172 63.379 63.200 0.011 0.000 1.196 46 S HN 0.651 nan 8.310 nan 0.000 0.678 47 D N 0.903 121.268 120.400 -0.057 0.000 2.937 47 D HA 0.447 5.087 4.640 -0.000 0.000 0.215 47 D C -1.524 174.635 176.300 -0.235 0.000 1.274 47 D CA -0.180 53.706 54.000 -0.190 0.000 0.869 47 D CB 2.057 42.734 40.800 -0.204 0.000 1.675 47 D HN 0.249 nan 8.370 nan 0.000 0.538 48 I N 2.491 122.849 120.570 -0.355 0.000 2.529 48 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 48 I C -1.242 174.704 176.117 -0.285 0.000 1.088 48 I CA -0.683 60.483 61.300 -0.224 0.000 1.062 48 I CB 1.355 39.327 38.000 -0.046 0.000 1.218 48 I HN 0.173 nan 8.210 nan 0.000 0.442 49 Y N 6.265 126.621 120.300 0.093 0.000 2.320 49 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 49 Y C 0.066 176.071 175.900 0.175 0.000 1.055 49 Y CA -0.479 57.729 58.100 0.180 0.000 1.143 49 Y CB 1.083 39.673 38.460 0.216 0.000 1.193 49 Y HN 0.303 nan 8.280 nan 0.000 0.477 50 L N 3.933 125.333 121.223 0.295 0.000 2.322 50 L HA 0.775 5.115 4.340 -0.000 0.000 0.269 50 L C -0.179 176.808 176.870 0.194 0.000 1.012 50 L CA -1.430 53.532 54.840 0.202 0.000 0.815 50 L CB 1.726 43.859 42.059 0.122 0.000 1.295 50 L HN 0.438 nan 8.230 nan 0.000 0.438 51 V N -1.769 118.267 119.914 0.204 0.000 3.193 51 V HA 0.753 4.873 4.120 -0.000 0.000 0.320 51 V C 0.129 176.350 176.094 0.212 0.000 1.112 51 V CA -0.650 61.762 62.300 0.187 0.000 1.026 51 V CB 1.558 33.516 31.823 0.224 0.000 1.128 51 V HN 0.872 nan 8.190 nan 0.000 0.452 52 S N 0.433 116.182 115.700 0.082 0.000 2.690 52 S HA 0.319 4.789 4.470 -0.000 0.000 0.291 52 S C 0.589 175.084 174.600 -0.176 0.000 1.138 52 S CA -0.186 57.970 58.200 -0.073 0.000 1.013 52 S CB 1.100 64.189 63.200 -0.185 0.000 1.053 52 S HN 1.109 nan 8.310 nan 0.000 0.539 53 N N 0.426 118.795 118.700 -0.551 0.000 2.586 53 N HA -0.108 4.632 4.740 -0.000 0.000 0.206 53 N C 0.549 175.882 175.510 -0.295 0.000 1.377 53 N CA 0.480 53.110 53.050 -0.701 0.000 0.871 53 N CB -0.590 37.433 38.487 -0.774 0.000 1.107 53 N HN 0.940 nan 8.380 nan 0.000 0.462 54 Q N -3.580 116.105 119.800 -0.192 0.000 1.687 54 Q HA -0.032 4.308 4.340 -0.000 0.000 0.173 54 Q C 1.031 176.939 176.000 -0.154 0.000 0.704 54 Q CA 0.187 55.893 55.803 -0.162 0.000 0.762 54 Q CB -0.631 27.991 28.738 -0.192 0.000 1.202 54 Q HN 0.041 nan 8.270 nan 0.000 0.384 55 T N 0.525 114.991 114.554 -0.147 0.000 2.502 55 T HA -0.171 4.179 4.350 -0.000 0.000 0.258 55 T C 1.698 176.374 174.700 -0.039 0.000 1.146 55 T CA 2.246 64.262 62.100 -0.141 0.000 1.208 55 T CB -0.550 68.272 68.868 -0.077 0.000 0.864 55 T HN 0.527 nan 8.240 nan 0.000 0.402 56 c N 0.758 119.380 118.600 0.036 0.000 7.308 56 c HA 0.285 4.855 4.570 -0.000 0.000 0.282 56 c C 1.320 175.455 174.090 0.076 0.000 1.251 56 c CA 0.768 57.158 56.329 0.102 0.000 1.960 56 c CB -0.765 41.845 42.510 0.166 0.000 1.904 56 c HN 0.858 nan 8.230 nan 0.000 0.355 57 D N -1.714 118.668 120.400 -0.030 0.000 3.285 57 D HA 0.334 4.974 4.640 -0.000 0.000 0.273 57 D C 0.558 176.524 176.300 -0.557 0.000 1.295 57 D CA 0.835 54.659 54.000 -0.293 0.000 0.762 57 D CB -0.283 40.290 40.800 -0.378 0.000 1.379 57 D HN 0.727 nan 8.370 nan 0.000 0.612 58 G N 0.684 109.371 108.800 -0.187 0.000 2.284 58 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 58 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 58 G C 0.230 175.262 174.900 0.220 0.000 0.997 58 G CA 0.337 45.425 45.100 -0.020 0.000 0.621 58 G HN 0.356 nan 8.290 nan 0.000 0.534 59 F N 2.209 122.270 119.950 0.185 0.000 2.502 59 F HA 0.555 5.082 4.527 0.000 0.000 0.371 59 F C 1.180 176.929 175.800 -0.086 0.000 1.083 59 F CA -0.747 57.289 58.000 0.061 0.000 1.174 59 F CB 1.228 40.300 39.000 0.120 0.000 1.096 59 F HN 0.053 nan 8.300 nan 0.000 0.545 60 S N 6.067 121.557 115.700 -0.350 0.000 2.700 60 S HA 0.451 4.921 4.470 -0.000 0.000 0.321 60 S C -0.335 174.093 174.600 -0.286 0.000 1.161 60 S CA -0.500 57.133 58.200 -0.945 0.000 1.078 60 S CB -0.864 61.430 63.200 -1.511 0.000 1.302 60 S HN 0.505 nan 8.310 nan 0.000 0.540 61 L N 3.684 124.867 121.223 -0.066 0.000 2.334 61 L HA 0.892 5.232 4.340 -0.000 0.000 0.272 61 L C 0.161 177.062 176.870 0.053 0.000 1.020 61 L CA -0.815 54.032 54.840 0.012 0.000 0.812 61 L CB 1.811 43.913 42.059 0.073 0.000 1.264 61 L HN 0.634 nan 8.230 nan 0.000 0.439 62 A N 0.814 123.668 122.820 0.056 0.000 2.498 62 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 62 A C -1.107 176.536 177.584 0.099 0.000 1.075 62 A CA -0.485 51.611 52.037 0.099 0.000 0.714 62 A CB 1.879 20.933 19.000 0.091 0.000 1.299 62 A HN 0.536 nan 8.150 nan 0.000 0.407 63 S N 1.047 116.837 115.700 0.151 0.000 2.498 63 S HA 0.534 5.004 4.470 -0.000 0.000 0.317 63 S C -0.720 173.961 174.600 0.135 0.000 1.090 63 S CA -0.377 57.914 58.200 0.152 0.000 1.089 63 S CB 0.719 64.054 63.200 0.224 0.000 0.997 63 S HN 0.519 nan 8.310 nan 0.000 0.470 64 L N 3.891 125.163 121.223 0.082 0.000 2.270 64 L HA 0.404 4.744 4.340 -0.000 0.000 0.286 64 L C -0.452 176.454 176.870 0.060 0.000 1.059 64 L CA -0.576 54.296 54.840 0.053 0.000 0.839 64 L CB 0.176 42.249 42.059 0.023 0.000 1.221 64 L HN 0.483 nan 8.230 nan 0.000 0.431 65 N N 1.826 120.561 118.700 0.060 0.000 2.421 65 N HA 0.461 5.201 4.740 -0.000 0.000 0.285 65 N C -0.805 174.730 175.510 0.042 0.000 1.027 65 N CA -0.319 52.777 53.050 0.075 0.000 0.918 65 N CB 1.863 40.437 38.487 0.145 0.000 1.152 65 N HN 0.492 nan 8.380 nan 0.000 0.485 66 S N 1.036 116.763 115.700 0.045 0.000 2.677 66 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 66 S C -3.082 171.540 174.600 0.036 0.000 1.159 66 S CA -1.379 56.843 58.200 0.037 0.000 1.001 66 S CB 2.364 65.587 63.200 0.038 0.000 1.032 66 S HN 0.257 nan 8.310 nan 0.000 0.487 67 P HA 0.217 nan 4.420 nan 0.000 0.271 67 P C -0.721 176.593 177.300 0.023 0.000 1.216 67 P CA -0.289 62.827 63.100 0.027 0.000 0.771 67 P CB 0.801 32.515 31.700 0.024 0.000 0.864 68 K N 3.052 123.465 120.400 0.021 0.000 2.132 68 K HA 0.184 4.504 4.320 -0.000 0.000 0.241 68 K C 0.817 177.424 176.600 0.012 0.000 1.000 68 K CA -0.404 55.894 56.287 0.017 0.000 0.911 68 K CB 0.763 33.275 32.500 0.019 0.000 1.093 68 K HN 0.567 nan 8.250 nan 0.000 0.460 69 N N -1.013 117.692 118.700 0.008 0.000 1.742 69 N HA -0.321 4.419 4.740 -0.000 0.000 0.162 69 N C 0.838 176.351 175.510 0.005 0.000 0.678 69 N CA 1.263 54.316 53.050 0.006 0.000 1.210 69 N CB -1.424 37.067 38.487 0.007 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.443 108.360 108.800 0.006 0.000 2.571 70 G HA2 0.399 4.359 3.960 -0.000 0.000 0.225 70 G HA3 0.399 4.359 3.960 -0.000 0.000 0.225 70 G C 0.452 175.357 174.900 0.008 0.000 1.731 70 G CA 0.983 46.087 45.100 0.006 0.000 0.858 70 G HN 0.693 nan 8.290 nan 0.000 0.611 71 S N -0.088 115.618 115.700 0.010 0.000 2.561 71 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 71 S C 0.177 174.786 174.600 0.015 0.000 1.123 71 S CA -0.664 57.543 58.200 0.012 0.000 1.011 71 S CB 0.352 63.559 63.200 0.011 0.000 1.244 71 S HN 0.137 nan 8.310 nan 0.000 0.503 72 N N 2.057 120.767 118.700 0.017 0.000 2.950 72 N HA 0.041 4.781 4.740 -0.000 0.000 0.313 72 N C 0.660 176.180 175.510 0.017 0.000 1.213 72 N CA 0.164 53.226 53.050 0.020 0.000 1.184 72 N CB 0.066 38.567 38.487 0.024 0.000 1.454 72 N HN 0.658 nan 8.380 nan 0.000 0.532 73 Q N 0.526 120.335 119.800 0.015 0.000 2.225 73 Q HA 0.091 4.431 4.340 -0.000 0.000 0.193 73 Q C -0.283 175.725 176.000 0.013 0.000 0.990 73 Q CA 0.385 56.195 55.803 0.012 0.000 0.841 73 Q CB 0.310 29.054 28.738 0.010 0.000 0.941 73 Q HN 0.298 nan 8.270 nan 0.000 0.516 74 L N 2.257 123.489 121.223 0.014 0.000 2.318 74 L HA 0.407 4.747 4.340 -0.000 0.000 0.277 74 L C -1.459 175.423 176.870 0.020 0.000 1.008 74 L CA -0.528 54.321 54.840 0.015 0.000 0.846 74 L CB 1.731 43.798 42.059 0.013 0.000 1.220 74 L HN -0.017 nan 8.230 nan 0.000 0.423 75 V N 6.064 125.992 119.914 0.023 0.000 2.432 75 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 75 V C 0.378 176.491 176.094 0.031 0.000 1.043 75 V CA -0.602 61.717 62.300 0.031 0.000 0.925 75 V CB 1.306 33.154 31.823 0.041 0.000 0.985 75 V HN 0.468 nan 8.190 nan 0.000 0.466 76 I N 4.079 124.669 120.570 0.035 0.000 2.371 76 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 76 I C 0.444 176.585 176.117 0.040 0.000 1.028 76 I CA 0.624 61.944 61.300 0.034 0.000 1.345 76 I CB 1.414 39.435 38.000 0.036 0.000 1.407 76 I HN 0.666 nan 8.210 nan 0.000 0.501 77 S N 8.093 123.814 115.700 0.035 0.000 2.774 77 S HA 0.594 5.064 4.470 -0.000 0.000 0.297 77 S C -0.425 174.193 174.600 0.030 0.000 1.143 77 S CA -0.840 57.386 58.200 0.044 0.000 1.090 77 S CB 0.538 63.766 63.200 0.046 0.000 1.019 77 S HN 0.728 nan 8.310 nan 0.000 0.482 78 R N 1.919 122.435 120.500 0.027 0.000 2.832 78 R HA 0.746 5.086 4.340 -0.000 0.000 0.271 78 R C -0.598 175.711 176.300 0.016 0.000 0.996 78 R CA -0.782 55.326 56.100 0.013 0.000 0.977 78 R CB 0.551 30.848 30.300 -0.006 0.000 1.168 78 R HN 0.447 nan 8.270 nan 0.000 0.482 79 c N 1.173 119.779 118.600 0.009 0.000 2.539 79 c HA 0.795 5.365 4.570 -0.000 0.000 0.392 79 c C 0.242 174.322 174.090 -0.016 0.000 1.269 79 c CA 0.386 56.718 56.329 0.006 0.000 2.250 79 c CB 0.298 42.812 42.510 0.006 0.000 2.584 79 c HN 0.874 nan 8.230 nan 0.000 0.589 80 A N 3.751 126.562 122.820 -0.014 0.000 2.569 80 A HA 0.604 4.924 4.320 -0.000 0.000 0.290 80 A C -0.802 176.761 177.584 -0.036 0.000 1.136 80 A CA -0.511 51.508 52.037 -0.030 0.000 0.710 80 A CB 0.811 19.800 19.000 -0.017 0.000 1.303 80 A HN 0.823 nan 8.150 nan 0.000 0.413 81 N N 0.524 119.196 118.700 -0.046 0.000 2.406 81 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 81 N C 1.246 176.739 175.510 -0.028 0.000 1.069 81 N CA 0.721 53.738 53.050 -0.055 0.000 0.947 81 N CB 1.387 39.837 38.487 -0.061 0.000 1.111 81 N HN 0.760 nan 8.380 nan 0.000 0.497 82 G N 4.397 113.166 108.800 -0.051 0.000 2.628 82 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 82 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 82 G C 1.589 176.491 174.900 0.003 0.000 1.240 82 G CA 0.827 45.903 45.100 -0.041 0.000 0.792 82 G HN 0.634 nan 8.290 nan 0.000 0.593 83 L N 0.372 121.565 121.223 -0.050 0.000 2.010 83 L HA -0.236 4.104 4.340 -0.000 0.000 0.219 83 L C 2.854 179.824 176.870 0.167 0.000 1.077 83 L CA 1.648 56.566 54.840 0.131 0.000 0.773 83 L CB -0.621 41.488 42.059 0.084 0.000 0.892 83 L HN 0.232 nan 8.230 nan 0.000 0.436 84 N N -0.269 118.481 118.700 0.082 0.000 2.069 84 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 84 N C 1.869 177.428 175.510 0.082 0.000 1.031 84 N CA 1.630 54.717 53.050 0.061 0.000 0.852 84 N CB -0.314 38.182 38.487 0.014 0.000 1.018 84 N HN 0.139 nan 8.380 nan 0.000 0.423 85 V N 1.357 121.328 119.914 0.095 0.000 2.233 85 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 85 V C 2.580 178.884 176.094 0.350 0.000 1.050 85 V CA 1.354 63.763 62.300 0.181 0.000 1.010 85 V CB -0.697 31.245 31.823 0.199 0.000 0.637 85 V HN 0.052 nan 8.190 nan 0.000 0.444 86 V N 1.126 121.206 119.914 0.277 0.000 2.324 86 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 86 V C 2.794 178.949 176.094 0.101 0.000 1.060 86 V CA 2.497 64.950 62.300 0.255 0.000 1.042 86 V CB -1.040 30.916 31.823 0.222 0.000 0.650 86 V HN 0.796 nan 8.190 nan 0.000 0.450 87 S N 0.403 116.071 115.700 -0.053 0.000 2.359 87 S HA -0.295 4.175 4.470 -0.000 0.000 0.224 87 S C 1.964 176.521 174.600 -0.072 0.000 1.035 87 S CA 1.853 59.910 58.200 -0.239 0.000 1.018 87 S CB -0.898 62.175 63.200 -0.212 0.000 0.876 87 S HN 0.576 nan 8.310 nan 0.000 0.448 88 F N 2.099 121.978 119.950 -0.118 0.000 2.025 88 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 88 F C 1.829 177.519 175.800 -0.184 0.000 1.132 88 F CA 1.617 59.506 58.000 -0.185 0.000 1.191 88 F CB -0.926 37.901 39.000 -0.288 0.000 0.963 88 F HN 0.191 nan 8.300 nan 0.000 0.481 89 F N 0.851 120.679 119.950 -0.204 0.000 2.091 89 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 89 F C 2.448 178.090 175.800 -0.264 0.000 1.103 89 F CA 1.912 59.731 58.000 -0.302 0.000 1.228 89 F CB -0.991 37.998 39.000 -0.017 0.000 0.984 89 F HN 0.016 nan 8.300 nan 0.000 0.477 90 I N -0.977 119.593 120.570 0.001 0.000 2.248 90 I HA -0.355 3.815 4.170 -0.000 0.000 0.248 90 I C 2.374 178.418 176.117 -0.123 0.000 1.107 90 I CA 1.389 62.650 61.300 -0.065 0.000 1.373 90 I CB -0.585 37.338 38.000 -0.128 0.000 1.055 90 I HN 0.074 nan 8.210 nan 0.000 0.418 91 S N 0.741 116.326 115.700 -0.191 0.000 2.345 91 S HA -0.078 4.391 4.470 -0.000 0.000 0.220 91 S C 2.031 176.500 174.600 -0.219 0.000 1.031 91 S CA 1.070 59.154 58.200 -0.193 0.000 0.996 91 S CB -0.212 62.869 63.200 -0.199 0.000 0.882 91 S HN 0.320 nan 8.310 nan 0.000 0.445 92 I N 1.637 121.990 120.570 -0.361 0.000 2.208 92 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 92 I C 2.111 178.131 176.117 -0.160 0.000 1.097 92 I CA 1.224 62.335 61.300 -0.316 0.000 1.363 92 I CB -0.496 37.211 38.000 -0.488 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.435 121.588 121.223 -0.117 0.000 2.012 93 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 93 L C 2.586 179.425 176.870 -0.051 0.000 1.073 93 L CA 1.706 56.514 54.840 -0.053 0.000 0.748 93 L CB -0.648 41.397 42.059 -0.023 0.000 0.891 93 L HN 0.201 nan 8.230 nan 0.000 0.431 94 K N 0.002 120.365 120.400 -0.061 0.000 2.057 94 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 94 K C 2.124 178.695 176.600 -0.048 0.000 1.049 94 K CA 1.229 57.487 56.287 -0.048 0.000 0.931 94 K CB -0.142 32.328 32.500 -0.051 0.000 0.714 94 K HN 0.182 nan 8.250 nan 0.000 0.440 95 R N 0.512 120.973 120.500 -0.066 0.000 2.328 95 R HA -0.028 4.312 4.340 -0.000 0.000 0.207 95 R C 0.678 176.951 176.300 -0.045 0.000 1.056 95 R CA 1.194 57.260 56.100 -0.058 0.000 1.016 95 R CB 0.147 30.401 30.300 -0.076 0.000 0.872 95 R HN 0.147 nan 8.270 nan 0.000 0.471 96 S N -2.304 113.370 115.700 -0.042 0.000 3.025 96 S HA 0.112 4.582 4.470 -0.000 0.000 0.251 96 S C 0.746 175.334 174.600 -0.020 0.000 0.954 96 S CA -0.565 57.617 58.200 -0.029 0.000 1.092 96 S CB 0.967 64.148 63.200 -0.031 0.000 1.079 96 S HN 0.023 nan 8.310 nan 0.000 0.543 97 S N 2.676 118.365 115.700 -0.020 0.000 2.419 97 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 97 S C 2.043 176.638 174.600 -0.008 0.000 1.019 97 S CA 1.859 60.051 58.200 -0.013 0.000 0.982 97 S CB -0.568 62.624 63.200 -0.013 0.000 0.789 97 S HN 0.872 nan 8.310 nan 0.000 0.490 98 S N 0.175 115.870 115.700 -0.009 0.000 2.547 98 S HA 0.268 4.738 4.470 -0.000 0.000 0.235 98 S C 0.899 175.496 174.600 -0.004 0.000 0.980 98 S CA 0.570 58.767 58.200 -0.006 0.000 0.941 98 S CB -0.173 63.023 63.200 -0.007 0.000 0.763 98 S HN 0.631 nan 8.310 nan 0.000 0.532 99 A N 0.618 123.435 122.820 -0.004 0.000 2.795 99 A HA 0.628 4.947 4.320 -0.000 0.000 0.282 99 A C -0.459 177.126 177.584 0.002 0.000 0.964 99 A CA -0.770 51.266 52.037 -0.002 0.000 1.045 99 A CB -0.128 18.870 19.000 -0.003 0.000 1.174 99 A HN 0.652 nan 8.150 nan 0.000 0.493 100 L N -3.802 117.423 121.223 0.003 0.000 2.592 100 L HA 0.883 5.223 4.340 -0.000 0.000 0.258 100 L C -0.678 176.199 176.870 0.012 0.000 0.926 100 L CA -0.375 54.470 54.840 0.009 0.000 0.885 100 L CB 0.881 42.946 42.059 0.010 0.000 1.380 100 L HN -0.040 nan 8.230 nan 0.000 0.415 101 T N -0.498 114.068 114.554 0.020 0.000 2.716 101 T HA 0.938 5.288 4.350 -0.000 0.000 0.286 101 T C 0.332 175.058 174.700 0.043 0.000 1.052 101 T CA -0.072 62.042 62.100 0.023 0.000 1.024 101 T CB 1.474 70.352 68.868 0.018 0.000 1.349 101 T HN 1.691 nan 8.240 nan 0.000 0.525 102 G N 0.565 109.391 108.800 0.043 0.000 2.550 102 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.277 102 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.277 102 G C 0.449 175.399 174.900 0.083 0.000 1.190 102 G CA 1.024 46.174 45.100 0.084 0.000 0.971 102 G HN 0.886 nan 8.290 nan 0.000 0.559 103 H N 0.199 119.265 119.070 -0.008 0.000 2.319 103 H HA 0.056 4.612 4.556 -0.000 0.000 0.297 103 H C 2.478 177.798 175.328 -0.013 0.000 1.097 103 H CA 1.677 57.718 56.048 -0.011 0.000 1.285 103 H CB -0.341 29.413 29.762 -0.013 0.000 1.368 103 H HN 0.315 nan 8.280 nan 0.000 0.495 104 L N 0.507 121.806 121.223 0.126 0.000 2.834 104 L HA -0.064 4.276 4.340 -0.000 0.000 0.252 104 L C 2.059 178.948 176.870 0.032 0.000 1.152 104 L CA 0.670 55.547 54.840 0.061 0.000 0.898 104 L CB -0.114 41.972 42.059 0.045 0.000 1.078 104 L HN 0.270 nan 8.230 nan 0.000 0.439 105 R N -0.880 119.633 120.500 0.023 0.000 2.561 105 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 105 R C 1.600 177.894 176.300 -0.009 0.000 0.885 105 R CA 0.101 56.203 56.100 0.004 0.000 1.002 105 R CB 0.455 30.756 30.300 0.002 0.000 1.432 105 R HN 0.256 nan 8.270 nan 0.000 0.651 106 E N 0.895 121.082 120.200 -0.023 0.000 2.170 106 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 106 E C 1.702 178.285 176.600 -0.029 0.000 0.981 106 E CA 0.648 57.022 56.400 -0.043 0.000 0.830 106 E CB 0.119 29.763 29.700 -0.093 0.000 0.775 106 E HN 0.104 nan 8.360 nan 0.000 0.470 107 L N 1.306 122.521 121.223 -0.013 0.000 2.042 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 107 L C 2.074 178.942 176.870 -0.003 0.000 1.076 107 L CA 1.425 56.262 54.840 -0.005 0.000 0.749 107 L CB -0.460 41.606 42.059 0.011 0.000 0.893 107 L HN 0.142 nan 8.230 nan 0.000 0.432 108 L N -0.386 120.837 121.223 0.001 0.000 1.976 108 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 108 L C 2.659 179.533 176.870 0.007 0.000 1.071 108 L CA 2.695 57.537 54.840 0.003 0.000 0.746 108 L CB -1.271 40.786 42.059 -0.002 0.000 0.890 108 L HN 0.611 nan 8.230 nan 0.000 0.432 109 T N -3.667 110.888 114.554 0.001 0.000 2.737 109 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 109 T C 1.721 176.426 174.700 0.008 0.000 1.040 109 T CA 1.956 64.058 62.100 0.004 0.000 1.142 109 T CB -1.544 67.320 68.868 -0.006 0.000 0.861 109 T HN 0.621 nan 8.240 nan 0.000 0.456 110 T N -0.209 114.345 114.554 0.000 0.000 2.978 110 T HA 0.180 4.530 4.350 -0.000 0.000 0.262 110 T C 1.831 176.543 174.700 0.020 0.000 1.063 110 T CA 0.331 62.431 62.100 -0.000 0.000 1.140 110 T CB -0.498 68.361 68.868 -0.016 0.000 0.886 110 T HN 0.190 nan 8.240 nan 0.000 0.470 111 L N 1.365 122.604 121.223 0.027 0.000 2.156 111 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 111 L C 2.481 179.413 176.870 0.103 0.000 1.095 111 L CA 1.505 56.378 54.840 0.054 0.000 0.770 111 L CB -0.593 41.486 42.059 0.035 0.000 0.914 111 L HN 0.296 nan 8.230 nan 0.000 0.439 112 E N -1.226 119.025 120.200 0.085 0.000 2.072 112 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 112 E C 1.930 178.621 176.600 0.152 0.000 0.985 112 E CA 1.732 58.209 56.400 0.129 0.000 0.801 112 E CB -0.207 29.540 29.700 0.080 0.000 0.750 112 E HN 0.608 nan 8.360 nan 0.000 0.452 113 T N 1.030 115.633 114.554 0.082 0.000 2.759 113 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 113 T C 1.974 176.701 174.700 0.046 0.000 1.042 113 T CA 1.015 63.143 62.100 0.047 0.000 1.140 113 T CB -0.317 68.557 68.868 0.010 0.000 0.864 113 T HN 0.047 nan 8.240 nan 0.000 0.455 114 L N 0.174 121.444 121.223 0.078 0.000 2.027 114 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 114 L C 2.357 179.352 176.870 0.208 0.000 1.074 114 L CA 1.584 56.477 54.840 0.088 0.000 0.745 114 L CB -1.205 40.932 42.059 0.130 0.000 0.898 114 L HN 0.246 nan 8.230 nan 0.000 0.433 115 Y N 0.763 121.152 120.300 0.147 0.000 2.193 115 Y HA -0.130 4.420 4.550 -0.000 0.000 0.285 115 Y C 2.099 178.105 175.900 0.177 0.000 1.166 115 Y CA 1.700 59.918 58.100 0.197 0.000 1.181 115 Y CB -0.757 37.776 38.460 0.122 0.000 0.976 115 Y HN 0.254 nan 8.280 nan 0.000 0.520 116 G N -1.622 107.203 108.800 0.041 0.000 3.088 116 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.212 116 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.212 116 G C 1.435 176.280 174.900 -0.092 0.000 1.173 116 G CA 0.566 45.620 45.100 -0.077 0.000 0.779 116 G HN 0.492 nan 8.290 nan 0.000 0.540 117 S N -0.452 115.174 115.700 -0.123 0.000 2.478 117 S HA 0.314 4.784 4.470 -0.000 0.000 0.222 117 S C 0.459 174.845 174.600 -0.355 0.000 1.008 117 S CA -0.452 57.589 58.200 -0.265 0.000 0.928 117 S CB -0.124 62.845 63.200 -0.384 0.000 0.781 117 S HN 0.024 nan 8.310 nan 0.000 0.518 118 F N 3.293 123.175 119.950 -0.114 0.000 2.375 118 F HA 0.543 5.070 4.527 0.000 0.000 0.333 118 F C 0.824 176.542 175.800 -0.137 0.000 1.104 118 F CA -0.644 57.290 58.000 -0.109 0.000 1.149 118 F CB 1.380 40.326 39.000 -0.091 0.000 1.190 118 F HN 0.137 nan 8.300 nan 0.000 0.533 119 S N 1.117 116.869 115.700 0.087 0.000 2.566 119 S HA 0.469 4.939 4.470 -0.000 0.000 0.324 119 S C 0.175 174.750 174.600 -0.042 0.000 1.081 119 S CA -0.800 57.391 58.200 -0.016 0.000 1.105 119 S CB 1.032 64.207 63.200 -0.041 0.000 0.981 119 S HN 0.357 nan 8.310 nan 0.000 0.464 120 V N 2.909 122.760 119.914 -0.104 0.000 2.244 120 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 120 V C 2.227 178.080 176.094 -0.402 0.000 1.042 120 V CA 1.935 64.124 62.300 -0.185 0.000 1.006 120 V CB -1.252 30.468 31.823 -0.172 0.000 0.641 120 V HN 0.891 nan 8.190 nan 0.000 0.446 121 E N 0.955 120.877 120.200 -0.465 0.000 2.448 121 E HA -0.219 4.131 4.350 -0.000 0.000 0.203 121 E C 1.273 177.579 176.600 -0.489 0.000 1.046 121 E CA 1.345 57.297 56.400 -0.747 0.000 0.871 121 E CB -0.550 29.012 29.700 -0.229 0.000 0.790 121 E HN 0.639 nan 8.360 nan 0.000 0.545 122 D N -0.584 119.656 120.400 -0.266 0.000 2.305 122 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 122 D C 0.995 177.269 176.300 -0.044 0.000 0.974 122 D CA 0.250 54.193 54.000 -0.094 0.000 0.871 122 D CB 0.073 40.843 40.800 -0.050 0.000 0.947 122 D HN 0.099 nan 8.370 nan 0.000 0.516 123 L N 0.044 121.207 121.223 -0.100 0.000 2.456 123 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 123 L C 1.435 178.372 176.870 0.111 0.000 1.148 123 L CA 0.717 55.587 54.840 0.050 0.000 0.825 123 L CB -0.507 41.574 42.059 0.037 0.000 0.937 123 L HN -0.006 nan 8.230 nan 0.000 0.450 124 F N 0.044 120.031 119.950 0.061 0.000 2.134 124 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 124 F C 2.284 178.109 175.800 0.041 0.000 1.097 124 F CA 1.060 59.084 58.000 0.040 0.000 1.264 124 F CB -1.251 37.766 39.000 0.029 0.000 1.001 124 F HN 0.104 nan 8.300 nan 0.000 0.479 125 G N -1.126 107.818 108.800 0.240 0.000 3.523 125 G HA2 0.474 4.434 3.960 -0.000 0.000 0.270 125 G HA3 0.474 4.434 3.960 -0.000 0.000 0.270 125 G C 0.050 175.017 174.900 0.112 0.000 1.134 125 G CA 0.408 45.595 45.100 0.145 0.000 0.825 125 G HN 0.407 nan 8.290 nan 0.000 0.534 126 A N 0.276 123.179 122.820 0.137 0.000 2.312 126 A HA 0.566 4.886 4.320 -0.000 0.000 0.328 126 A C 0.161 177.846 177.584 0.169 0.000 1.158 126 A CA -0.809 51.319 52.037 0.151 0.000 0.821 126 A CB 0.736 19.866 19.000 0.217 0.000 1.170 126 A HN 0.116 nan 8.150 nan 0.000 0.490 127 N N 3.267 122.062 118.700 0.159 0.000 2.819 127 N HA 0.006 4.746 4.740 -0.000 0.000 0.284 127 N C 0.896 176.502 175.510 0.160 0.000 1.196 127 N CA -0.255 52.866 53.050 0.119 0.000 1.114 127 N CB -0.164 38.362 38.487 0.064 0.000 1.437 127 N HN 0.612 nan 8.380 nan 0.000 0.518 128 L N 2.265 123.538 121.223 0.083 0.000 1.965 128 L HA -0.244 4.096 4.340 -0.000 0.000 0.226 128 L C 0.431 177.224 176.870 -0.128 0.000 1.083 128 L CA 1.738 56.491 54.840 -0.145 0.000 0.790 128 L CB -1.145 40.830 42.059 -0.140 0.000 0.898 128 L HN 0.460 nan 8.230 nan 0.000 0.439 129 N N 0.272 118.979 118.700 0.012 0.000 3.027 129 N HA -0.018 4.722 4.740 -0.000 0.000 0.309 129 N C 1.312 176.813 175.510 -0.015 0.000 1.222 129 N CA 0.046 53.158 53.050 0.103 0.000 1.187 129 N CB -0.002 38.535 38.487 0.082 0.000 1.458 129 N HN 0.307 nan 8.380 nan 0.000 0.535 130 R N -0.319 120.141 120.500 -0.066 0.000 2.175 130 R HA 0.078 4.418 4.340 -0.000 0.000 0.202 130 R C -0.183 176.002 176.300 -0.190 0.000 1.018 130 R CA 0.452 56.441 56.100 -0.186 0.000 1.029 130 R CB -0.002 30.113 30.300 -0.308 0.000 0.959 130 R HN 0.124 nan 8.270 nan 0.000 0.480 131 Y N 0.000 120.387 120.300 0.145 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 131 Y CB 0.000 38.568 38.460 0.179 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758