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 3hi9_1_B DATA FIRST_RESID 18 DATA SEQUENCE GRTNLIVNYL PQNMTQDELR SLFSSIGEVE SAKLIRXXXX XXSLGYGFVN DATA SEQUENCE YVTAKDAERA INTLNGLRLQ SKTIKVSYAR P 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 18 G C 0.000 174.869 174.900 -0.052 0.000 0.946 18 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 19 R N -0.504 119.915 120.500 -0.134 0.000 2.543 19 R HA 0.453 4.793 4.340 0.001 0.000 0.277 19 R C 1.214 177.579 176.300 0.108 0.000 1.074 19 R CA 0.621 56.669 56.100 -0.087 0.000 1.076 19 R CB 0.759 30.866 30.300 -0.322 0.000 0.993 19 R HN 0.662 nan 8.270 nan 0.000 0.459 20 T N -2.554 112.095 114.554 0.159 0.000 2.975 20 T HA 0.073 4.423 4.350 0.001 0.000 0.261 20 T C 0.382 175.247 174.700 0.275 0.000 0.984 20 T CA -0.372 61.867 62.100 0.231 0.000 0.911 20 T CB 0.166 69.138 68.868 0.172 0.000 1.127 20 T HN 0.322 nan 8.240 nan 0.000 0.514 21 N N 1.407 120.246 118.700 0.231 0.000 2.426 21 N HA 0.519 5.259 4.740 0.001 0.000 0.275 21 N C -1.110 174.556 175.510 0.259 0.000 1.019 21 N CA -0.672 52.497 53.050 0.198 0.000 0.941 21 N CB 0.629 39.191 38.487 0.126 0.000 1.123 21 N HN 0.346 nan 8.380 nan 0.000 0.486 22 L N 3.128 124.464 121.223 0.189 0.000 2.346 22 L HA 0.559 4.899 4.340 0.001 0.000 0.274 22 L C 0.052 176.976 176.870 0.089 0.000 1.007 22 L CA -1.010 53.899 54.840 0.115 0.000 0.818 22 L CB 1.983 44.055 42.059 0.022 0.000 1.284 22 L HN 0.432 nan 8.230 nan 0.000 0.424 23 I N 2.617 123.213 120.570 0.044 0.000 2.385 23 I HA 0.398 4.568 4.170 0.001 0.000 0.294 23 I C -0.853 175.135 176.117 -0.215 0.000 0.988 23 I CA -0.527 60.664 61.300 -0.181 0.000 1.265 23 I CB 1.483 39.412 38.000 -0.119 0.000 1.388 23 I HN 0.260 nan 8.210 nan 0.000 0.480 24 V N 7.708 127.437 119.914 -0.307 0.000 2.376 24 V HA 0.436 4.557 4.120 0.001 0.000 0.287 24 V C -0.235 175.743 176.094 -0.194 0.000 1.015 24 V CA -0.814 61.374 62.300 -0.187 0.000 0.834 24 V CB 1.225 32.950 31.823 -0.163 0.000 1.001 24 V HN 0.688 nan 8.190 nan 0.000 0.428 25 N N 3.006 121.549 118.700 -0.261 0.000 2.443 25 N HA 0.520 5.260 4.740 0.001 0.000 0.293 25 N C -0.708 174.580 175.510 -0.370 0.000 1.159 25 N CA -0.440 52.327 53.050 -0.471 0.000 0.904 25 N CB 1.455 39.356 38.487 -0.976 0.000 1.214 25 N HN 0.648 nan 8.380 nan 0.000 0.513 26 Y N -1.705 118.614 120.300 0.031 0.000 3.661 26 Y HA -0.184 4.367 4.550 0.000 0.000 0.224 26 Y C -0.190 175.730 175.900 0.033 0.000 1.342 26 Y CA -0.120 57.996 58.100 0.026 0.000 1.723 26 Y CB -2.436 36.032 38.460 0.014 0.000 1.546 26 Y HN 0.391 nan 8.280 nan 0.000 0.631 27 L N 2.066 123.368 121.223 0.132 0.000 2.395 27 L HA 0.437 4.777 4.340 0.001 0.000 0.269 27 L C -1.627 175.293 176.870 0.083 0.000 1.133 27 L CA -1.909 52.987 54.840 0.093 0.000 0.812 27 L CB 0.664 42.753 42.059 0.051 0.000 1.125 27 L HN -0.127 nan 8.230 nan 0.000 0.452 28 P HA 0.060 nan 4.420 nan 0.000 0.271 28 P C -0.233 177.090 177.300 0.038 0.000 1.218 28 P CA -0.354 62.775 63.100 0.048 0.000 0.780 28 P CB 0.705 32.428 31.700 0.037 0.000 0.901 29 Q N 1.952 121.773 119.800 0.034 0.000 2.224 29 Q HA -0.136 4.204 4.340 0.001 0.000 0.203 29 Q C 1.395 177.406 176.000 0.018 0.000 0.970 29 Q CA 1.525 57.344 55.803 0.028 0.000 0.865 29 Q CB -0.483 28.271 28.738 0.027 0.000 0.922 29 Q HN 0.519 nan 8.270 nan 0.000 0.445 30 N N -1.353 117.358 118.700 0.018 0.000 2.336 30 N HA -0.034 4.707 4.740 0.001 0.000 0.189 30 N C 0.148 175.665 175.510 0.012 0.000 1.113 30 N CA -0.077 52.981 53.050 0.013 0.000 0.858 30 N CB -0.012 38.482 38.487 0.012 0.000 0.970 30 N HN 0.240 nan 8.380 nan 0.000 0.471 31 M N 2.796 122.405 119.600 0.015 0.000 2.219 31 M HA 0.023 4.503 4.480 0.001 0.000 0.353 31 M C 0.298 176.603 176.300 0.008 0.000 1.304 31 M CA -0.048 55.261 55.300 0.016 0.000 1.115 31 M CB 0.788 33.404 32.600 0.025 0.000 1.664 31 M HN 0.151 nan 8.290 nan 0.000 0.459 32 T N 1.052 115.610 114.554 0.008 0.000 2.849 32 T HA 0.109 4.459 4.350 0.001 0.000 0.284 32 T C 0.744 175.443 174.700 -0.001 0.000 1.004 32 T CA -0.709 61.391 62.100 0.001 0.000 1.021 32 T CB 1.292 70.162 68.868 0.002 0.000 1.013 32 T HN 0.789 nan 8.240 nan 0.000 0.527 33 Q N 0.301 120.095 119.800 -0.010 0.000 2.170 33 Q HA -0.178 4.163 4.340 0.001 0.000 0.203 33 Q C 1.550 177.548 176.000 -0.003 0.000 0.976 33 Q CA 2.211 58.005 55.803 -0.015 0.000 0.858 33 Q CB -0.572 28.151 28.738 -0.024 0.000 0.907 33 Q HN 0.918 nan 8.270 nan 0.000 0.433 34 D N 0.091 120.492 120.400 0.001 0.000 2.144 34 D HA -0.128 4.513 4.640 0.001 0.000 0.200 34 D C 1.542 177.854 176.300 0.020 0.000 0.978 34 D CA 1.217 55.221 54.000 0.007 0.000 0.833 34 D CB 0.161 40.963 40.800 0.005 0.000 0.961 34 D HN 0.365 nan 8.370 nan 0.000 0.470 35 E N -0.579 119.634 120.200 0.022 0.000 2.072 35 E HA -0.142 4.209 4.350 0.001 0.000 0.191 35 E C 1.982 178.618 176.600 0.061 0.000 0.985 35 E CA 0.461 56.881 56.400 0.032 0.000 0.801 35 E CB -0.085 29.631 29.700 0.026 0.000 0.750 35 E HN 0.225 nan 8.360 nan 0.000 0.452 36 L N 1.509 122.772 121.223 0.067 0.000 1.989 36 L HA -0.208 4.132 4.340 0.001 0.000 0.211 36 L C 2.367 179.339 176.870 0.169 0.000 1.071 36 L CA 1.859 56.774 54.840 0.125 0.000 0.749 36 L CB -0.358 41.730 42.059 0.048 0.000 0.890 36 L HN -0.054 nan 8.230 nan 0.000 0.431 37 R N -1.039 119.505 120.500 0.073 0.000 2.081 37 R HA -0.139 4.202 4.340 0.001 0.000 0.235 37 R C 2.187 178.539 176.300 0.088 0.000 1.131 37 R CA 1.643 57.774 56.100 0.053 0.000 0.960 37 R CB -0.245 30.056 30.300 0.002 0.000 0.856 37 R HN 0.484 nan 8.270 nan 0.000 0.436 38 S N 1.370 117.112 115.700 0.069 0.000 2.348 38 S HA -0.171 4.299 4.470 0.001 0.000 0.221 38 S C 1.794 176.429 174.600 0.058 0.000 1.033 38 S CA 1.245 59.477 58.200 0.053 0.000 1.010 38 S CB -0.424 62.795 63.200 0.032 0.000 0.891 38 S HN 0.280 nan 8.310 nan 0.000 0.442 39 L N 0.986 122.247 121.223 0.062 0.000 1.997 39 L HA -0.109 4.231 4.340 0.001 0.000 0.216 39 L C 1.808 178.613 176.870 -0.110 0.000 1.074 39 L CA 1.931 56.750 54.840 -0.036 0.000 0.763 39 L CB -0.840 41.185 42.059 -0.057 0.000 0.890 39 L HN 0.262 nan 8.230 nan 0.000 0.434 40 F N -1.155 118.814 119.950 0.031 0.000 2.615 40 F HA 0.004 4.531 4.527 0.000 0.000 0.297 40 F C 2.408 178.272 175.800 0.106 0.000 1.124 40 F CA 0.913 58.965 58.000 0.086 0.000 1.451 40 F CB -0.506 38.500 39.000 0.009 0.000 1.103 40 F HN 0.010 nan 8.300 nan 0.000 0.569 41 S N -0.678 115.128 115.700 0.176 0.000 2.515 41 S HA -0.124 4.346 4.470 0.001 0.000 0.231 41 S C 2.138 176.807 174.600 0.115 0.000 0.987 41 S CA 0.952 59.231 58.200 0.132 0.000 0.936 41 S CB -0.501 62.742 63.200 0.071 0.000 0.766 41 S HN 0.457 nan 8.310 nan 0.000 0.528 42 S N 1.209 116.955 115.700 0.076 0.000 2.507 42 S HA 0.064 4.534 4.470 0.001 0.000 0.235 42 S C 1.447 176.077 174.600 0.050 0.000 0.988 42 S CA 0.428 58.651 58.200 0.039 0.000 0.944 42 S CB -0.332 62.863 63.200 -0.008 0.000 0.762 42 S HN 0.370 nan 8.310 nan 0.000 0.526 43 I N 0.995 121.630 120.570 0.108 0.000 3.081 43 I HA 0.402 4.572 4.170 0.001 0.000 0.274 43 I C 1.430 177.613 176.117 0.110 0.000 1.178 43 I CA 0.907 62.258 61.300 0.085 0.000 1.460 43 I CB -0.951 37.097 38.000 0.081 0.000 1.137 43 I HN 0.557 nan 8.210 nan 0.000 0.443 44 G N 0.487 109.429 108.800 0.236 0.000 2.315 44 G HA2 0.076 4.036 3.960 0.001 0.000 0.294 44 G HA3 0.076 4.036 3.960 0.001 0.000 0.294 44 G C -1.233 173.850 174.900 0.304 0.000 1.300 44 G CA -0.731 44.499 45.100 0.217 0.000 0.843 44 G HN 0.020 nan 8.290 nan 0.000 0.527 45 E N -0.179 120.160 120.200 0.231 0.000 2.299 45 E HA 0.396 4.746 4.350 0.001 0.000 0.272 45 E C -0.303 176.380 176.600 0.138 0.000 1.043 45 E CA -0.290 56.203 56.400 0.154 0.000 0.895 45 E CB 0.820 30.583 29.700 0.104 0.000 1.011 45 E HN 0.273 nan 8.360 nan 0.000 0.432 46 V N 5.311 125.219 119.914 -0.010 0.000 2.407 46 V HA 0.040 4.160 4.120 0.001 0.000 0.278 46 V C 0.892 176.928 176.094 -0.097 0.000 1.037 46 V CA -0.135 62.050 62.300 -0.193 0.000 0.900 46 V CB 1.284 32.958 31.823 -0.249 0.000 0.983 46 V HN 0.856 nan 8.190 nan 0.000 0.459 47 E N 3.689 123.835 120.200 -0.091 0.000 2.276 47 E HA 0.071 4.421 4.350 0.001 0.000 0.193 47 E C 0.598 177.161 176.600 -0.062 0.000 0.983 47 E CA 0.679 57.049 56.400 -0.049 0.000 0.861 47 E CB 0.332 30.023 29.700 -0.015 0.000 0.817 47 E HN 0.660 nan 8.360 nan 0.000 0.485 48 S N -0.868 114.777 115.700 -0.092 0.000 2.556 48 S HA 0.838 5.308 4.470 0.001 0.000 0.271 48 S C -0.913 173.619 174.600 -0.112 0.000 1.135 48 S CA -0.623 57.529 58.200 -0.080 0.000 0.858 48 S CB 1.865 65.031 63.200 -0.057 0.000 1.114 48 S HN 0.621 nan 8.310 nan 0.000 0.468 49 A N 1.858 124.625 122.820 -0.089 0.000 2.466 49 A HA 0.755 5.076 4.320 0.001 0.000 0.284 49 A C -1.127 176.419 177.584 -0.064 0.000 1.049 49 A CA -0.813 51.162 52.037 -0.103 0.000 0.760 49 A CB 1.083 20.015 19.000 -0.113 0.000 1.274 49 A HN 0.732 nan 8.150 nan 0.000 0.412 50 K N 1.388 121.760 120.400 -0.046 0.000 2.397 50 K HA 0.597 4.917 4.320 0.001 0.000 0.253 50 K C -1.425 175.132 176.600 -0.072 0.000 0.932 50 K CA -0.712 55.557 56.287 -0.030 0.000 0.795 50 K CB 2.599 35.114 32.500 0.025 0.000 1.159 50 K HN 0.479 nan 8.250 nan 0.000 0.424 51 L N 4.510 125.678 121.223 -0.092 0.000 2.272 51 L HA 0.359 4.700 4.340 0.001 0.000 0.289 51 L C -0.830 175.933 176.870 -0.178 0.000 1.032 51 L CA -0.599 54.156 54.840 -0.142 0.000 0.810 51 L CB 0.769 42.773 42.059 -0.092 0.000 1.205 51 L HN 0.534 nan 8.230 nan 0.000 0.422 52 I N 5.596 125.962 120.570 -0.341 0.000 2.436 52 I HA 0.226 4.396 4.170 0.001 0.000 0.289 52 I C 0.604 176.598 176.117 -0.206 0.000 1.083 52 I CA 0.312 61.398 61.300 -0.357 0.000 1.372 52 I CB 0.212 37.731 38.000 -0.800 0.000 1.408 52 I HN 0.702 nan 8.210 nan 0.000 0.516 61 L N 4.008 125.240 121.223 0.015 0.000 2.629 61 L HA 0.372 4.713 4.340 0.001 0.000 0.230 61 L C 1.745 178.718 176.870 0.172 0.000 1.151 61 L CA 0.619 55.518 54.840 0.100 0.000 0.924 61 L CB 0.019 42.179 42.059 0.167 0.000 1.137 61 L HN 1.135 nan 8.230 nan 0.000 0.457 62 G N -0.038 108.818 108.800 0.093 0.000 2.143 62 G HA2 -0.334 3.627 3.960 0.001 0.000 0.248 62 G HA3 -0.334 3.627 3.960 0.001 0.000 0.248 62 G C -0.080 174.913 174.900 0.155 0.000 0.991 62 G CA 0.472 45.643 45.100 0.118 0.000 0.689 62 G HN 0.454 nan 8.290 nan 0.000 0.522 63 Y N -2.050 118.190 120.300 -0.101 0.000 2.597 63 Y HA 0.782 5.332 4.550 0.001 0.000 0.340 63 Y C 0.143 175.892 175.900 -0.253 0.000 1.097 63 Y CA -1.217 56.758 58.100 -0.207 0.000 1.037 63 Y CB 0.992 39.289 38.460 -0.272 0.000 1.305 63 Y HN 0.884 nan 8.280 nan 0.000 0.463 64 G N 0.758 109.306 108.800 -0.420 0.000 2.682 64 G HA2 0.660 4.620 3.960 0.001 0.000 0.290 64 G HA3 0.660 4.620 3.960 0.001 0.000 0.290 64 G C -2.537 171.941 174.900 -0.703 0.000 1.425 64 G CA -1.067 43.739 45.100 -0.491 0.000 0.807 64 G HN 0.492 nan 8.290 nan 0.000 0.482 65 F N -0.450 119.396 119.950 -0.175 0.000 2.540 65 F HA 0.644 5.171 4.527 0.001 0.000 0.317 65 F C -0.122 175.538 175.800 -0.234 0.000 1.104 65 F CA -0.822 57.083 58.000 -0.158 0.000 0.913 65 F CB 2.888 41.831 39.000 -0.095 0.000 1.170 65 F HN 0.250 nan 8.300 nan 0.000 0.450 66 V N 2.654 122.498 119.914 -0.117 0.000 2.482 66 V HA 0.373 4.494 4.120 0.001 0.000 0.295 66 V C -1.021 174.975 176.094 -0.162 0.000 1.026 66 V CA -0.846 61.283 62.300 -0.286 0.000 0.856 66 V CB 1.833 33.236 31.823 -0.699 0.000 1.001 66 V HN 0.675 nan 8.190 nan 0.000 0.424 67 N N 3.280 121.890 118.700 -0.150 0.000 2.424 67 N HA 0.482 5.223 4.740 0.001 0.000 0.271 67 N C -1.050 174.381 175.510 -0.131 0.000 0.985 67 N CA -0.276 52.742 53.050 -0.055 0.000 0.921 67 N CB 0.791 39.267 38.487 -0.019 0.000 1.149 67 N HN 0.508 nan 8.380 nan 0.000 0.492 68 Y N 1.552 121.879 120.300 0.045 0.000 2.326 68 Y HA 0.128 4.679 4.550 0.001 0.000 0.324 68 Y C 1.586 177.512 175.900 0.045 0.000 1.291 68 Y CA -0.545 57.589 58.100 0.055 0.000 1.348 68 Y CB 0.933 39.439 38.460 0.077 0.000 1.294 68 Y HN 0.263 nan 8.280 nan 0.000 0.525 69 V N -0.170 119.878 119.914 0.223 0.000 2.453 69 V HA -0.108 4.012 4.120 0.001 0.000 0.247 69 V C 0.795 176.966 176.094 0.129 0.000 1.048 69 V CA 1.862 64.242 62.300 0.132 0.000 1.049 69 V CB -0.490 31.393 31.823 0.101 0.000 0.672 69 V HN 0.885 nan 8.190 nan 0.000 0.457 70 T N -3.086 111.561 114.554 0.155 0.000 2.885 70 T HA 0.681 5.032 4.350 0.001 0.000 0.285 70 T C 0.840 175.592 174.700 0.088 0.000 1.019 70 T CA -0.059 62.098 62.100 0.095 0.000 1.010 70 T CB 2.137 71.040 68.868 0.059 0.000 1.022 70 T HN 0.105 nan 8.240 nan 0.000 0.466 71 A N 2.146 125.005 122.820 0.066 0.000 1.933 71 A HA 0.005 4.326 4.320 0.001 0.000 0.218 71 A C 2.295 179.901 177.584 0.036 0.000 1.175 71 A CA 1.470 53.548 52.037 0.069 0.000 0.628 71 A CB -0.785 18.244 19.000 0.048 0.000 0.814 71 A HN 0.944 nan 8.150 nan 0.000 0.444 72 K N -0.311 120.093 120.400 0.007 0.000 2.032 72 K HA -0.176 4.144 4.320 0.001 0.000 0.209 72 K C 1.583 178.127 176.600 -0.092 0.000 1.048 72 K CA 1.661 57.936 56.287 -0.020 0.000 0.927 72 K CB -0.235 32.256 32.500 -0.015 0.000 0.712 72 K HN 0.421 nan 8.250 nan 0.000 0.441 73 D N 0.349 120.655 120.400 -0.158 0.000 2.117 73 D HA -0.141 4.499 4.640 0.001 0.000 0.197 73 D C 1.820 177.699 176.300 -0.702 0.000 0.987 73 D CA 1.294 55.065 54.000 -0.382 0.000 0.829 73 D CB -0.245 40.334 40.800 -0.368 0.000 0.961 73 D HN 0.224 nan 8.370 nan 0.000 0.460 74 A N 1.056 123.545 122.820 -0.550 0.000 1.883 74 A HA -0.254 4.066 4.320 0.001 0.000 0.217 74 A C 2.137 179.629 177.584 -0.153 0.000 1.186 74 A CA 1.965 53.822 52.037 -0.300 0.000 0.624 74 A CB -0.670 18.419 19.000 0.147 0.000 0.822 74 A HN 0.297 nan 8.150 nan 0.000 0.444 75 E N -0.578 119.595 120.200 -0.045 0.000 2.077 75 E HA -0.241 4.109 4.350 0.001 0.000 0.193 75 E C 2.290 178.842 176.600 -0.080 0.000 0.989 75 E CA 1.246 57.637 56.400 -0.016 0.000 0.800 75 E CB -0.143 29.602 29.700 0.074 0.000 0.746 75 E HN 0.588 nan 8.360 nan 0.000 0.452 76 R N -0.118 120.315 120.500 -0.111 0.000 2.096 76 R HA -0.116 4.224 4.340 0.001 0.000 0.235 76 R C 2.231 178.470 176.300 -0.101 0.000 1.127 76 R CA 1.198 57.238 56.100 -0.100 0.000 0.968 76 R CB -0.223 30.015 30.300 -0.104 0.000 0.861 76 R HN 0.210 nan 8.270 nan 0.000 0.440 77 A N 1.003 123.745 122.820 -0.130 0.000 1.877 77 A HA -0.160 4.160 4.320 0.001 0.000 0.216 77 A C 2.103 179.691 177.584 0.005 0.000 1.186 77 A CA 1.426 53.454 52.037 -0.016 0.000 0.620 77 A CB -0.527 18.598 19.000 0.208 0.000 0.822 77 A HN 0.332 nan 8.150 nan 0.000 0.443 78 I N 0.105 120.651 120.570 -0.039 0.000 2.118 78 I HA -0.348 3.823 4.170 0.001 0.000 0.241 78 I C 2.097 178.183 176.117 -0.051 0.000 1.070 78 I CA 2.030 63.287 61.300 -0.072 0.000 1.327 78 I CB -0.559 37.312 38.000 -0.214 0.000 1.034 78 I HN 0.441 nan 8.210 nan 0.000 0.405 79 N N -0.728 117.940 118.700 -0.055 0.000 2.396 79 N HA -0.103 4.637 4.740 0.001 0.000 0.180 79 N C 1.423 176.910 175.510 -0.038 0.000 1.028 79 N CA 1.380 54.407 53.050 -0.038 0.000 0.893 79 N CB 0.068 38.536 38.487 -0.032 0.000 0.967 79 N HN 0.335 nan 8.380 nan 0.000 0.440 80 T N -0.233 114.291 114.554 -0.050 0.000 3.033 80 T HA 0.201 4.551 4.350 0.001 0.000 0.248 80 T C 1.635 176.291 174.700 -0.073 0.000 1.040 80 T CA 0.407 62.472 62.100 -0.059 0.000 1.133 80 T CB 0.294 69.119 68.868 -0.071 0.000 0.895 80 T HN 0.074 nan 8.240 nan 0.000 0.465 81 L N 0.537 121.708 121.223 -0.086 0.000 2.609 81 L HA 0.333 4.673 4.340 0.001 0.000 0.230 81 L C 0.685 177.530 176.870 -0.042 0.000 1.087 81 L CA -0.270 54.495 54.840 -0.124 0.000 0.874 81 L CB -0.137 41.732 42.059 -0.317 0.000 1.114 81 L HN 0.130 nan 8.230 nan 0.000 0.488 82 N N 0.862 119.559 118.700 -0.005 0.000 2.412 82 N HA 0.154 4.894 4.740 0.001 0.000 0.258 82 N C 1.077 176.596 175.510 0.015 0.000 1.236 82 N CA 1.525 54.587 53.050 0.020 0.000 0.882 82 N CB 0.700 39.194 38.487 0.011 0.000 1.066 82 N HN 0.309 nan 8.380 nan 0.000 0.465 83 G N 2.001 110.822 108.800 0.036 0.000 2.195 83 G HA2 -0.275 3.686 3.960 0.001 0.000 0.246 83 G HA3 -0.275 3.686 3.960 0.001 0.000 0.246 83 G C -0.002 174.908 174.900 0.017 0.000 0.984 83 G CA 0.199 45.317 45.100 0.029 0.000 0.633 83 G HN 0.701 nan 8.290 nan 0.000 0.525 84 L N 2.003 123.230 121.223 0.008 0.000 2.513 84 L HA 0.542 4.882 4.340 0.001 0.000 0.272 84 L C 0.985 177.862 176.870 0.012 0.000 1.187 84 L CA -0.210 54.627 54.840 -0.005 0.000 0.895 84 L CB 0.385 42.425 42.059 -0.032 0.000 1.147 84 L HN 0.352 nan 8.230 nan 0.000 0.483 85 R N 5.746 126.250 120.500 0.006 0.000 2.298 85 R HA 0.424 4.764 4.340 0.001 0.000 0.310 85 R C -1.401 174.905 176.300 0.010 0.000 1.068 85 R CA -0.325 55.782 56.100 0.011 0.000 0.957 85 R CB 0.273 30.574 30.300 0.002 0.000 1.003 85 R HN 0.791 nan 8.270 nan 0.000 0.454 86 L N 6.646 127.882 121.223 0.021 0.000 2.345 86 L HA 0.234 4.574 4.340 0.001 0.000 0.274 86 L C 0.324 177.207 176.870 0.021 0.000 0.999 86 L CA -0.521 54.331 54.840 0.021 0.000 0.849 86 L CB 1.462 43.541 42.059 0.033 0.000 1.220 86 L HN 1.001 nan 8.230 nan 0.000 0.422 87 Q N 0.999 120.807 119.800 0.012 0.000 1.881 87 Q HA -0.361 3.979 4.340 0.001 0.000 0.372 87 Q C 1.215 177.220 176.000 0.008 0.000 0.737 87 Q CA 2.051 57.860 55.803 0.010 0.000 0.914 87 Q CB -1.061 27.686 28.738 0.014 0.000 2.970 87 Q HN 0.807 nan 8.270 nan 0.000 0.753 88 S N 0.614 116.319 115.700 0.009 0.000 2.575 88 S HA 0.299 4.770 4.470 0.001 0.000 0.215 88 S C 0.082 174.680 174.600 -0.004 0.000 0.966 88 S CA 0.334 58.534 58.200 0.001 0.000 0.911 88 S CB 0.382 63.581 63.200 -0.000 0.000 0.780 88 S HN 0.276 nan 8.310 nan 0.000 0.514 89 K N 0.956 121.362 120.400 0.010 0.000 2.426 89 K HA 0.463 4.783 4.320 0.001 0.000 0.251 89 K C -1.241 175.377 176.600 0.030 0.000 0.941 89 K CA -0.511 55.781 56.287 0.008 0.000 0.808 89 K CB 1.973 34.499 32.500 0.043 0.000 1.265 89 K HN -0.033 nan 8.250 nan 0.000 0.432 90 T N 3.166 117.729 114.554 0.015 0.000 2.729 90 T HA 0.269 4.619 4.350 0.001 0.000 0.296 90 T C 0.499 175.286 174.700 0.146 0.000 0.928 90 T CA -0.599 61.530 62.100 0.048 0.000 1.045 90 T CB -0.302 68.574 68.868 0.014 0.000 0.902 90 T HN 0.454 nan 8.240 nan 0.000 0.500 91 I N 0.572 121.229 120.570 0.144 0.000 2.720 91 I HA 0.499 4.670 4.170 0.001 0.000 0.287 91 I C 0.136 176.360 176.117 0.180 0.000 1.090 91 I CA -0.676 60.738 61.300 0.190 0.000 1.384 91 I CB 0.725 38.804 38.000 0.132 0.000 1.420 91 I HN 0.353 nan 8.210 nan 0.000 0.575 92 K N 4.766 125.242 120.400 0.128 0.000 2.323 92 K HA 0.645 4.965 4.320 0.001 0.000 0.259 92 K C -1.729 174.871 176.600 0.001 0.000 0.947 92 K CA -0.682 55.636 56.287 0.051 0.000 0.819 92 K CB 1.902 34.396 32.500 -0.009 0.000 1.109 92 K HN 0.656 nan 8.250 nan 0.000 0.429 93 V N 3.415 123.349 119.914 0.033 0.000 2.487 93 V HA 0.483 4.604 4.120 0.001 0.000 0.298 93 V C -0.706 175.371 176.094 -0.028 0.000 1.028 93 V CA -0.543 61.784 62.300 0.046 0.000 0.860 93 V CB 1.342 33.266 31.823 0.168 0.000 0.991 93 V HN 1.007 nan 8.190 nan 0.000 0.427 94 S N 3.352 119.012 115.700 -0.067 0.000 2.643 94 S HA 0.693 5.164 4.470 0.001 0.000 0.270 94 S C -1.293 173.249 174.600 -0.098 0.000 1.166 94 S CA -0.926 57.201 58.200 -0.122 0.000 0.815 94 S CB 0.986 64.165 63.200 -0.035 0.000 1.139 94 S HN 0.322 nan 8.310 nan 0.000 0.472 95 Y N 1.229 121.565 120.300 0.059 0.000 2.610 95 Y HA 0.442 4.992 4.550 0.000 0.000 0.332 95 Y C 1.750 177.701 175.900 0.085 0.000 1.201 95 Y CA 0.343 58.485 58.100 0.071 0.000 1.465 95 Y CB 0.353 38.846 38.460 0.055 0.000 1.283 95 Y HN 0.965 nan 8.280 nan 0.000 0.563 96 A N 4.120 127.119 122.820 0.300 0.000 1.930 96 A HA -0.045 4.275 4.320 0.001 0.000 0.217 96 A C 1.039 178.742 177.584 0.198 0.000 1.175 96 A CA 0.976 53.183 52.037 0.283 0.000 0.627 96 A CB -0.054 19.157 19.000 0.352 0.000 0.815 96 A HN 0.530 nan 8.150 nan 0.000 0.443 97 R N 0.248 120.842 120.500 0.158 0.000 2.393 97 R HA 0.426 4.766 4.340 0.001 0.000 0.310 97 R C -2.614 173.728 176.300 0.069 0.000 0.968 97 R CA -2.235 53.914 56.100 0.082 0.000 0.867 97 R CB 0.374 30.693 30.300 0.032 0.000 1.124 97 R HN 0.252 nan 8.270 nan 0.000 0.450 98 P HA 0.000 nan 4.420 nan 0.000 0.000 98 P CA 0.000 63.126 63.100 0.043 0.000 0.000 98 P CB 0.000 31.720 31.700 0.033 0.000 0.000