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 2dtt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKSRIIVRTS FDAAHXXXXX XXXXXVHGHT FFLEVAIEGE IKNGYVMDFL DATA SEQUENCE ELRKIVEEIT KELDHRNLNN IFENPTTENI ALWIGERIRD KLPPYVKLKR DATA SEQUENCE VVLWEGKDNG VELEW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.255 122.672 120.400 0.029 0.000 2.270 2 K HA 0.689 5.008 4.320 -0.002 0.000 0.255 2 K C -0.976 175.646 176.600 0.038 0.000 0.936 2 K CA -0.707 55.601 56.287 0.035 0.000 0.809 2 K CB 2.332 34.857 32.500 0.041 0.000 1.131 2 K HN 0.728 nan 8.250 nan 0.000 0.427 3 S N 2.718 118.442 115.700 0.039 0.000 2.503 3 S HA 0.699 5.168 4.470 -0.002 0.000 0.301 3 S C -0.545 174.087 174.600 0.053 0.000 1.087 3 S CA -1.094 57.131 58.200 0.042 0.000 1.042 3 S CB 1.837 65.055 63.200 0.031 0.000 1.043 3 S HN 0.610 nan 8.310 nan 0.000 0.489 4 R N 0.440 120.979 120.500 0.066 0.000 2.739 4 R HA 0.658 4.997 4.340 -0.002 0.000 0.271 4 R C -1.103 175.267 176.300 0.116 0.000 1.010 4 R CA -0.836 55.314 56.100 0.084 0.000 0.897 4 R CB 1.525 31.878 30.300 0.088 0.000 1.236 4 R HN 0.845 nan 8.270 nan 0.000 0.466 5 I N -1.090 119.568 120.570 0.146 0.000 2.493 5 I HA 0.652 4.820 4.170 -0.002 0.000 0.298 5 I C -0.665 175.594 176.117 0.236 0.000 0.998 5 I CA -0.766 60.692 61.300 0.262 0.000 1.137 5 I CB 1.536 39.709 38.000 0.288 0.000 1.310 5 I HN 0.399 nan 8.210 nan 0.000 0.445 6 I N 5.691 126.400 120.570 0.231 0.000 2.569 6 I HA 0.640 4.809 4.170 -0.002 0.000 0.296 6 I C -0.625 175.535 176.117 0.071 0.000 1.028 6 I CA -1.193 60.188 61.300 0.135 0.000 1.082 6 I CB 2.234 40.292 38.000 0.096 0.000 1.264 6 I HN 0.587 nan 8.210 nan 0.000 0.429 7 V N 2.426 122.390 119.914 0.083 0.000 2.709 7 V HA 0.674 4.793 4.120 -0.002 0.000 0.308 7 V C -0.716 175.426 176.094 0.081 0.000 1.062 7 V CA -0.775 61.554 62.300 0.047 0.000 0.901 7 V CB 1.944 33.820 31.823 0.089 0.000 1.003 7 V HN 0.744 nan 8.190 nan 0.000 0.425 8 R N 1.787 122.327 120.500 0.067 0.000 2.637 8 R HA 0.852 5.191 4.340 -0.002 0.000 0.291 8 R C -0.519 175.861 176.300 0.132 0.000 0.963 8 R CA -0.386 55.786 56.100 0.119 0.000 0.901 8 R CB 2.253 32.614 30.300 0.102 0.000 1.160 8 R HN 0.992 nan 8.270 nan 0.000 0.457 9 T N -0.127 114.538 114.554 0.185 0.000 2.754 9 T HA 0.599 4.948 4.350 -0.002 0.000 0.296 9 T C -1.512 173.312 174.700 0.207 0.000 1.205 9 T CA -0.486 61.723 62.100 0.182 0.000 1.009 9 T CB 1.592 70.567 68.868 0.177 0.000 1.368 9 T HN 0.695 nan 8.240 nan 0.000 0.509 10 S N 0.743 116.545 115.700 0.169 0.000 2.588 10 S HA 0.884 5.352 4.470 -0.002 0.000 0.269 10 S C -1.636 173.050 174.600 0.143 0.000 1.157 10 S CA -0.843 57.375 58.200 0.031 0.000 0.824 10 S CB 1.595 64.710 63.200 -0.142 0.000 1.126 10 S HN 1.290 nan 8.310 nan 0.000 0.464 11 F N -1.048 118.906 119.950 0.006 0.000 2.693 11 F HA 0.826 5.351 4.527 -0.002 0.000 0.309 11 F C -1.939 173.937 175.800 0.126 0.000 1.129 11 F CA -0.938 57.101 58.000 0.064 0.000 0.948 11 F CB 0.574 39.617 39.000 0.072 0.000 1.315 11 F HN 0.503 nan 8.300 nan 0.000 0.447 12 D N 1.443 122.065 120.400 0.371 0.000 2.256 12 D HA 0.797 5.436 4.640 -0.002 0.000 0.246 12 D C -0.820 175.736 176.300 0.427 0.000 1.042 12 D CA -0.141 54.029 54.000 0.283 0.000 0.841 12 D CB 2.013 42.912 40.800 0.166 0.000 1.223 12 D HN 1.005 nan 8.370 nan 0.000 0.470 13 A N 0.857 123.922 122.820 0.409 0.000 2.602 13 A HA 0.893 5.212 4.320 -0.002 0.000 0.290 13 A C -1.600 176.144 177.584 0.266 0.000 1.114 13 A CA -0.666 51.569 52.037 0.330 0.000 0.683 13 A CB 1.434 20.631 19.000 0.329 0.000 1.281 13 A HN 0.590 nan 8.150 nan 0.000 0.416 14 A N 0.187 123.113 122.820 0.177 0.000 2.380 14 A HA 1.004 5.323 4.320 -0.002 0.000 0.315 14 A C -0.518 177.229 177.584 0.272 0.000 1.101 14 A CA 0.150 52.296 52.037 0.181 0.000 0.771 14 A CB 0.815 19.875 19.000 0.100 0.000 1.287 14 A HN 2.053 nan 8.150 nan 0.000 0.436 27 H N 2.306 121.502 119.070 0.210 0.000 2.970 27 H HA 0.734 5.288 4.556 -0.002 0.000 0.315 27 H C 0.419 175.806 175.328 0.098 0.000 0.992 27 H CA 0.725 56.851 56.048 0.130 0.000 1.363 27 H CB 1.625 31.491 29.762 0.174 0.000 1.532 27 H HN 1.414 nan 8.280 nan 0.000 0.514 28 G N 2.954 111.543 108.800 -0.352 0.000 2.432 28 G HA2 0.258 4.217 3.960 -0.002 0.000 0.239 28 G HA3 0.258 4.217 3.960 -0.002 0.000 0.239 28 G C -0.804 173.799 174.900 -0.496 0.000 1.291 28 G CA 0.084 45.039 45.100 -0.242 0.000 0.863 28 G HN 0.740 nan 8.290 nan 0.000 0.560 29 H N -0.978 118.015 119.070 -0.130 0.000 2.907 29 H HA 0.550 5.105 4.556 -0.002 0.000 0.361 29 H C -0.315 174.792 175.328 -0.369 0.000 1.194 29 H CA -0.501 55.356 56.048 -0.320 0.000 1.152 29 H CB 2.165 31.514 29.762 -0.687 0.000 1.867 29 H HN 0.442 nan 8.280 nan 0.000 0.561 30 T N 2.353 116.715 114.554 -0.319 0.000 2.756 30 T HA 0.319 4.668 4.350 -0.002 0.000 0.290 30 T C -0.800 173.438 174.700 -0.769 0.000 0.985 30 T CA -0.495 61.343 62.100 -0.436 0.000 0.955 30 T CB -0.289 68.356 68.868 -0.373 0.000 0.930 30 T HN 0.172 nan 8.240 nan 0.000 0.451 31 F N 2.784 122.264 119.950 -0.784 0.000 2.394 31 F HA 0.556 5.082 4.527 -0.002 0.000 0.340 31 F C -0.037 175.250 175.800 -0.854 0.000 1.105 31 F CA -1.144 56.392 58.000 -0.774 0.000 1.124 31 F CB 0.734 39.036 39.000 -1.163 0.000 1.145 31 F HN 0.456 nan 8.300 nan 0.000 0.505 32 F N 4.173 124.183 119.950 0.100 0.000 2.426 32 F HA 0.494 5.020 4.527 -0.002 0.000 0.348 32 F C -0.483 175.493 175.800 0.293 0.000 1.124 32 F CA -0.918 57.178 58.000 0.160 0.000 1.008 32 F CB 1.432 40.507 39.000 0.126 0.000 1.139 32 F HN 0.171 nan 8.300 nan 0.000 0.452 33 L N 3.679 125.125 121.223 0.372 0.000 2.322 33 L HA 0.541 4.880 4.340 -0.002 0.000 0.281 33 L C -0.651 176.402 176.870 0.304 0.000 1.014 33 L CA -0.398 54.650 54.840 0.347 0.000 0.815 33 L CB 1.577 43.845 42.059 0.348 0.000 1.247 33 L HN 0.686 nan 8.230 nan 0.000 0.421 34 E N 3.806 124.175 120.200 0.283 0.000 2.187 34 E HA 0.646 4.995 4.350 -0.002 0.000 0.268 34 E C -1.874 174.838 176.600 0.187 0.000 0.896 34 E CA -0.736 55.802 56.400 0.230 0.000 0.766 34 E CB 1.792 31.647 29.700 0.258 0.000 1.142 34 E HN 0.516 nan 8.360 nan 0.000 0.408 35 V N 2.877 122.886 119.914 0.157 0.000 2.531 35 V HA 0.684 4.803 4.120 -0.002 0.000 0.301 35 V C -0.547 175.623 176.094 0.127 0.000 1.034 35 V CA -0.728 61.654 62.300 0.137 0.000 0.865 35 V CB 1.504 33.393 31.823 0.111 0.000 0.995 35 V HN 0.786 nan 8.190 nan 0.000 0.424 36 A N 5.769 128.665 122.820 0.128 0.000 2.304 36 A HA 0.870 5.189 4.320 -0.002 0.000 0.314 36 A C -1.034 176.608 177.584 0.098 0.000 1.187 36 A CA -0.378 51.731 52.037 0.120 0.000 0.810 36 A CB 0.574 19.650 19.000 0.126 0.000 1.183 36 A HN 0.595 nan 8.150 nan 0.000 0.487 37 I N 1.667 122.290 120.570 0.089 0.000 2.354 37 I HA 0.347 4.516 4.170 -0.002 0.000 0.292 37 I C 0.332 176.488 176.117 0.064 0.000 0.989 37 I CA -0.428 60.907 61.300 0.058 0.000 1.188 37 I CB 1.656 39.687 38.000 0.052 0.000 1.342 37 I HN 0.781 nan 8.210 nan 0.000 0.457 38 E N 3.822 124.052 120.200 0.050 0.000 2.214 38 E HA 0.775 5.124 4.350 -0.002 0.000 0.274 38 E C -0.359 176.268 176.600 0.046 0.000 0.977 38 E CA -0.575 55.857 56.400 0.054 0.000 0.827 38 E CB 1.526 31.261 29.700 0.058 0.000 1.130 38 E HN 0.807 nan 8.360 nan 0.000 0.394 39 G N 2.409 111.238 108.800 0.048 0.000 2.428 39 G HA2 0.138 4.097 3.960 -0.002 0.000 0.304 39 G HA3 0.138 4.097 3.960 -0.002 0.000 0.304 39 G C -1.411 173.515 174.900 0.043 0.000 1.303 39 G CA -0.774 44.356 45.100 0.051 0.000 0.825 39 G HN 0.510 nan 8.290 nan 0.000 0.484 40 E N -0.358 119.867 120.200 0.041 0.000 2.204 40 E HA 0.414 4.763 4.350 -0.002 0.000 0.276 40 E C -0.130 176.480 176.600 0.018 0.000 0.974 40 E CA -0.632 55.783 56.400 0.025 0.000 0.815 40 E CB 2.189 31.900 29.700 0.018 0.000 1.119 40 E HN 0.305 nan 8.360 nan 0.000 0.393 41 I N 3.778 124.355 120.570 0.011 0.000 2.483 41 I HA -0.008 4.161 4.170 -0.002 0.000 0.291 41 I C 0.027 176.149 176.117 0.008 0.000 1.112 41 I CA 0.604 61.908 61.300 0.007 0.000 1.350 41 I CB -0.134 37.862 38.000 -0.007 0.000 1.419 41 I HN 0.189 nan 8.210 nan 0.000 0.523 42 K N 6.250 126.664 120.400 0.022 0.000 2.367 42 K HA 0.294 4.613 4.320 -0.002 0.000 0.263 42 K C -0.212 176.423 176.600 0.057 0.000 1.000 42 K CA -0.747 55.548 56.287 0.014 0.000 0.891 42 K CB 0.978 33.466 32.500 -0.021 0.000 1.117 42 K HN 0.438 nan 8.250 nan 0.000 0.443 43 N N 2.131 120.859 118.700 0.046 0.000 2.738 43 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 43 N C 0.647 176.251 175.510 0.157 0.000 1.047 43 N CA 1.404 54.502 53.050 0.081 0.000 0.707 43 N CB -1.192 37.339 38.487 0.073 0.000 0.937 43 N HN 1.126 nan 8.380 nan 0.000 0.545 44 G N -2.294 106.532 108.800 0.044 0.000 2.212 44 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.266 44 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.266 44 G C -0.253 174.494 174.900 -0.255 0.000 0.978 44 G CA 0.856 45.894 45.100 -0.104 0.000 0.632 44 G HN 0.487 nan 8.290 nan 0.000 0.537 45 Y N -1.534 118.721 120.300 -0.074 0.000 2.462 45 Y HA 0.613 5.160 4.550 -0.004 0.000 0.346 45 Y C 1.075 176.922 175.900 -0.089 0.000 0.976 45 Y CA -0.572 57.464 58.100 -0.107 0.000 1.044 45 Y CB 2.094 40.483 38.460 -0.118 0.000 1.230 45 Y HN -0.076 nan 8.280 nan 0.000 0.455 46 V N 1.785 121.729 119.914 0.050 0.000 2.492 46 V HA 0.114 4.232 4.120 -0.002 0.000 0.241 46 V C 0.036 176.150 176.094 0.034 0.000 1.041 46 V CA 1.163 63.480 62.300 0.028 0.000 1.057 46 V CB 0.084 31.914 31.823 0.010 0.000 0.711 46 V HN 0.814 nan 8.190 nan 0.000 0.468 47 M N 0.849 120.458 119.600 0.015 0.000 2.439 47 M HA 0.296 4.775 4.480 -0.002 0.000 0.281 47 M C -2.318 173.950 176.300 -0.054 0.000 1.011 47 M CA -0.841 54.457 55.300 -0.003 0.000 0.869 47 M CB 1.416 34.022 32.600 0.011 0.000 1.922 47 M HN 0.215 nan 8.290 nan 0.000 0.530 48 D N 3.504 123.876 120.400 -0.047 0.000 2.455 48 D HA 0.136 4.775 4.640 -0.002 0.000 0.241 48 D C 0.451 176.744 176.300 -0.011 0.000 1.138 48 D CA 0.026 53.986 54.000 -0.066 0.000 0.877 48 D CB 0.207 40.985 40.800 -0.035 0.000 1.187 48 D HN 0.514 nan 8.370 nan 0.000 0.451 49 F N 0.657 120.668 119.950 0.102 0.000 2.120 49 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 49 F C 2.135 177.968 175.800 0.056 0.000 1.095 49 F CA 0.626 58.669 58.000 0.072 0.000 1.249 49 F CB -0.709 38.332 39.000 0.068 0.000 0.995 49 F HN 0.316 nan 8.300 nan 0.000 0.480 50 L N 0.371 121.737 121.223 0.238 0.000 2.083 50 L HA -0.160 4.178 4.340 -0.002 0.000 0.209 50 L C 2.266 179.192 176.870 0.093 0.000 1.083 50 L CA 1.720 56.645 54.840 0.142 0.000 0.752 50 L CB -1.118 41.005 42.059 0.107 0.000 0.899 50 L HN 0.275 nan 8.230 nan 0.000 0.433 51 E N -1.016 119.227 120.200 0.072 0.000 2.072 51 E HA -0.239 4.109 4.350 -0.002 0.000 0.191 51 E C 2.189 178.819 176.600 0.050 0.000 0.985 51 E CA 1.218 57.643 56.400 0.041 0.000 0.801 51 E CB -0.116 29.593 29.700 0.016 0.000 0.750 51 E HN 0.389 nan 8.360 nan 0.000 0.452 52 L N 1.602 122.872 121.223 0.078 0.000 1.994 52 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 52 L C 2.547 179.465 176.870 0.080 0.000 1.071 52 L CA 1.950 56.838 54.840 0.080 0.000 0.745 52 L CB -0.603 41.531 42.059 0.124 0.000 0.892 52 L HN 0.008 nan 8.230 nan 0.000 0.431 53 R N -0.225 120.339 120.500 0.107 0.000 2.117 53 R HA -0.256 4.083 4.340 -0.002 0.000 0.243 53 R C 2.428 178.765 176.300 0.063 0.000 1.143 53 R CA 2.031 58.185 56.100 0.090 0.000 0.968 53 R CB -0.287 30.073 30.300 0.099 0.000 0.863 53 R HN 0.512 nan 8.270 nan 0.000 0.444 54 K N 0.409 120.840 120.400 0.052 0.000 2.057 54 K HA -0.103 4.215 4.320 -0.002 0.000 0.206 54 K C 1.998 178.608 176.600 0.017 0.000 1.050 54 K CA 1.496 57.802 56.287 0.032 0.000 0.935 54 K CB -0.102 32.413 32.500 0.025 0.000 0.715 54 K HN 0.215 nan 8.250 nan 0.000 0.439 55 I N 0.962 121.540 120.570 0.013 0.000 2.226 55 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 55 I C 2.198 178.306 176.117 -0.014 0.000 1.100 55 I CA 0.970 62.263 61.300 -0.010 0.000 1.374 55 I CB -0.119 37.870 38.000 -0.018 0.000 1.057 55 I HN 0.020 nan 8.210 nan 0.000 0.413 56 V N 0.517 120.438 119.914 0.011 0.000 2.307 56 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 56 V C 2.308 178.419 176.094 0.027 0.000 1.045 56 V CA 1.877 64.191 62.300 0.022 0.000 1.024 56 V CB -0.656 31.204 31.823 0.061 0.000 0.651 56 V HN 0.414 nan 8.190 nan 0.000 0.449 57 E N -0.380 119.843 120.200 0.038 0.000 2.110 57 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 57 E C 2.304 178.910 176.600 0.010 0.000 0.988 57 E CA 0.915 57.337 56.400 0.037 0.000 0.804 57 E CB -0.120 29.606 29.700 0.042 0.000 0.745 57 E HN 0.555 nan 8.360 nan 0.000 0.458 58 E N 0.268 120.468 120.200 0.000 0.000 2.209 58 E HA -0.185 4.163 4.350 -0.002 0.000 0.196 58 E C 1.913 178.503 176.600 -0.016 0.000 0.993 58 E CA 0.804 57.198 56.400 -0.011 0.000 0.819 58 E CB 0.075 29.765 29.700 -0.018 0.000 0.745 58 E HN 0.365 nan 8.360 nan 0.000 0.477 59 I N 0.071 120.624 120.570 -0.029 0.000 2.556 59 I HA -0.163 4.006 4.170 -0.002 0.000 0.251 59 I C 2.635 178.759 176.117 0.012 0.000 1.105 59 I CA 1.197 62.475 61.300 -0.037 0.000 1.436 59 I CB -0.300 37.619 38.000 -0.136 0.000 1.139 59 I HN 0.072 nan 8.210 nan 0.000 0.438 60 T N -0.071 114.456 114.554 -0.044 0.000 2.881 60 T HA -0.196 4.152 4.350 -0.002 0.000 0.270 60 T C 1.761 176.341 174.700 -0.200 0.000 1.068 60 T CA 1.251 63.230 62.100 -0.201 0.000 1.131 60 T CB -0.497 68.320 68.868 -0.086 0.000 0.871 60 T HN 0.443 nan 8.240 nan 0.000 0.479 61 K N 1.473 121.831 120.400 -0.071 0.000 2.280 61 K HA -0.067 4.251 4.320 -0.002 0.000 0.202 61 K C 1.910 178.476 176.600 -0.057 0.000 1.047 61 K CA 1.387 57.642 56.287 -0.053 0.000 0.942 61 K CB -0.256 32.230 32.500 -0.025 0.000 0.739 61 K HN 0.431 nan 8.250 nan 0.000 0.457 62 E N 0.736 120.915 120.200 -0.035 0.000 2.347 62 E HA -0.027 4.322 4.350 -0.002 0.000 0.196 62 E C 1.673 178.209 176.600 -0.107 0.000 1.008 62 E CA 0.658 57.043 56.400 -0.025 0.000 0.852 62 E CB 0.057 29.812 29.700 0.090 0.000 0.783 62 E HN 0.394 nan 8.360 nan 0.000 0.505 63 L N 0.262 121.374 121.223 -0.185 0.000 2.609 63 L HA 0.127 4.465 4.340 -0.002 0.000 0.230 63 L C 0.644 177.440 176.870 -0.123 0.000 1.087 63 L CA -0.317 54.374 54.840 -0.248 0.000 0.874 63 L CB 0.355 42.124 42.059 -0.483 0.000 1.114 63 L HN -0.070 nan 8.230 nan 0.000 0.488 64 D N 0.878 121.223 120.400 -0.092 0.000 2.472 64 D HA -0.045 4.594 4.640 -0.002 0.000 0.248 64 D C 0.626 177.048 176.300 0.203 0.000 1.174 64 D CA 0.888 54.956 54.000 0.114 0.000 0.883 64 D CB 0.042 40.866 40.800 0.040 0.000 1.149 64 D HN 0.227 nan 8.370 nan 0.000 0.488 65 H N 1.309 120.438 119.070 0.099 0.000 2.992 65 H HA -0.180 4.374 4.556 -0.002 0.000 0.266 65 H C 0.074 175.425 175.328 0.038 0.000 1.200 65 H CA 0.308 56.394 56.048 0.064 0.000 1.135 65 H CB -0.292 29.495 29.762 0.041 0.000 1.282 65 H HN 0.302 nan 8.280 nan 0.000 0.351 66 R N 1.019 121.598 120.500 0.131 0.000 2.856 66 R HA 0.313 4.651 4.340 -0.002 0.000 0.258 66 R C 0.387 176.723 176.300 0.060 0.000 1.066 66 R CA -0.927 55.209 56.100 0.059 0.000 1.045 66 R CB 0.574 30.875 30.300 0.001 0.000 1.178 66 R HN 0.126 nan 8.270 nan 0.000 0.499 67 N N 1.730 120.455 118.700 0.041 0.000 2.426 67 N HA 0.107 4.845 4.740 -0.002 0.000 0.257 67 N C 0.727 176.275 175.510 0.063 0.000 1.002 67 N CA -0.097 52.994 53.050 0.068 0.000 0.942 67 N CB 0.833 39.354 38.487 0.056 0.000 1.112 67 N HN 0.511 nan 8.380 nan 0.000 0.499 68 L N 2.540 123.834 121.223 0.119 0.000 2.362 68 L HA -0.046 4.293 4.340 -0.002 0.000 0.219 68 L C 1.526 178.499 176.870 0.173 0.000 1.134 68 L CA 0.473 55.412 54.840 0.164 0.000 0.807 68 L CB -0.259 41.949 42.059 0.248 0.000 0.927 68 L HN 0.512 nan 8.230 nan 0.000 0.447 69 N N 0.542 119.326 118.700 0.141 0.000 2.520 69 N HA -0.116 4.623 4.740 -0.002 0.000 0.185 69 N C 1.042 176.577 175.510 0.043 0.000 1.068 69 N CA 0.907 54.021 53.050 0.107 0.000 0.911 69 N CB -0.161 38.385 38.487 0.098 0.000 0.961 69 N HN 0.593 nan 8.380 nan 0.000 0.446 70 N N 0.106 118.807 118.700 0.002 0.000 2.325 70 N HA 0.154 4.893 4.740 -0.002 0.000 0.182 70 N C 1.506 176.944 175.510 -0.120 0.000 1.088 70 N CA -0.018 53.006 53.050 -0.044 0.000 0.879 70 N CB 0.846 39.310 38.487 -0.039 0.000 0.983 70 N HN 0.170 nan 8.380 nan 0.000 0.471 71 I N -0.733 119.716 120.570 -0.202 0.000 4.032 71 I HA 0.220 4.388 4.170 -0.002 0.000 0.313 71 I C -0.917 174.843 176.117 -0.594 0.000 1.272 71 I CA 0.226 61.254 61.300 -0.454 0.000 1.307 71 I CB 0.587 38.173 38.000 -0.691 0.000 1.155 71 I HN -0.209 nan 8.210 nan 0.000 0.431 72 F N 1.112 120.971 119.950 -0.152 0.000 2.469 72 F HA 0.330 4.855 4.527 -0.002 0.000 0.332 72 F C 1.310 177.075 175.800 -0.060 0.000 1.103 72 F CA -0.641 57.285 58.000 -0.124 0.000 0.979 72 F CB 1.461 40.384 39.000 -0.127 0.000 1.137 72 F HN -0.110 nan 8.300 nan 0.000 0.463 73 E N 1.275 121.568 120.200 0.155 0.000 2.085 73 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 73 E C 0.110 176.763 176.600 0.087 0.000 0.994 73 E CA 1.207 57.659 56.400 0.087 0.000 0.801 73 E CB 0.139 29.880 29.700 0.069 0.000 0.743 73 E HN 0.465 nan 8.360 nan 0.000 0.453 74 N N -0.372 118.389 118.700 0.101 0.000 2.607 74 N HA 0.131 4.870 4.740 -0.002 0.000 0.271 74 N C -2.754 172.769 175.510 0.022 0.000 1.142 74 N CA -1.938 51.143 53.050 0.052 0.000 0.810 74 N CB 1.735 40.234 38.487 0.020 0.000 1.306 74 N HN -0.136 nan 8.380 nan 0.000 0.536 75 P HA 0.063 nan 4.420 nan 0.000 0.232 75 P C -0.191 177.123 177.300 0.024 0.000 1.738 75 P CA -0.025 63.070 63.100 -0.009 0.000 0.948 75 P CB -0.976 30.844 31.700 0.199 0.000 1.943 76 T N -2.567 111.950 114.554 -0.062 0.000 2.882 76 T HA 0.138 4.486 4.350 -0.002 0.000 0.287 76 T C 1.470 176.164 174.700 -0.009 0.000 1.014 76 T CA -0.180 61.907 62.100 -0.021 0.000 1.049 76 T CB 0.327 69.168 68.868 -0.044 0.000 1.001 76 T HN -0.015 nan 8.240 nan 0.000 0.525 77 T N 1.502 116.102 114.554 0.078 0.000 2.803 77 T HA -0.105 4.243 4.350 -0.002 0.000 0.269 77 T C 1.726 176.425 174.700 -0.002 0.000 1.052 77 T CA 1.756 63.910 62.100 0.090 0.000 1.136 77 T CB -0.356 68.595 68.868 0.138 0.000 0.864 77 T HN 0.752 nan 8.240 nan 0.000 0.467 78 E N 1.386 121.570 120.200 -0.027 0.000 2.031 78 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 78 E C 2.361 178.931 176.600 -0.050 0.000 0.994 78 E CA 1.036 57.411 56.400 -0.041 0.000 0.800 78 E CB -0.234 29.439 29.700 -0.045 0.000 0.752 78 E HN 0.315 nan 8.360 nan 0.000 0.447 79 N N 0.270 118.911 118.700 -0.098 0.000 2.166 79 N HA -0.113 4.625 4.740 -0.002 0.000 0.186 79 N C 1.853 177.213 175.510 -0.250 0.000 1.019 79 N CA 0.910 53.875 53.050 -0.142 0.000 0.856 79 N CB -0.176 38.195 38.487 -0.192 0.000 0.993 79 N HN 0.193 nan 8.380 nan 0.000 0.426 80 I N 0.954 121.287 120.570 -0.395 0.000 2.179 80 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 80 I C 2.299 178.441 176.117 0.041 0.000 1.088 80 I CA 1.011 62.074 61.300 -0.396 0.000 1.357 80 I CB -0.308 37.486 38.000 -0.344 0.000 1.051 80 I HN 0.059 nan 8.210 nan 0.000 0.409 81 A N 0.921 123.769 122.820 0.046 0.000 1.883 81 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 81 A C 2.325 180.019 177.584 0.184 0.000 1.186 81 A CA 1.480 53.593 52.037 0.125 0.000 0.624 81 A CB -0.906 18.136 19.000 0.071 0.000 0.822 81 A HN 0.362 nan 8.150 nan 0.000 0.444 82 L N -2.508 118.808 121.223 0.155 0.000 1.989 82 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 82 L C 2.533 179.556 176.870 0.255 0.000 1.071 82 L CA 2.014 56.979 54.840 0.209 0.000 0.749 82 L CB -0.522 41.627 42.059 0.151 0.000 0.890 82 L HN 0.777 nan 8.230 nan 0.000 0.431 83 W N 0.962 122.318 121.300 0.093 0.000 2.317 83 W HA -0.263 4.397 4.660 -0.001 0.000 0.318 83 W C 2.355 178.941 176.519 0.111 0.000 1.227 83 W CA 1.838 59.272 57.345 0.149 0.000 1.269 83 W CB -0.311 29.338 29.460 0.315 0.000 1.155 83 W HN 0.004 nan 8.180 nan 0.000 0.484 84 I N 0.778 121.466 120.570 0.198 0.000 2.194 84 I HA -0.300 3.869 4.170 -0.002 0.000 0.246 84 I C 2.602 178.640 176.117 -0.132 0.000 1.093 84 I CA 1.750 63.016 61.300 -0.056 0.000 1.355 84 I CB -1.340 36.756 38.000 0.160 0.000 1.046 84 I HN 0.255 nan 8.210 nan 0.000 0.413 85 G N 0.123 108.931 108.800 0.013 0.000 2.418 85 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 85 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 85 G C 1.567 176.344 174.900 -0.206 0.000 1.158 85 G CA 0.453 45.522 45.100 -0.052 0.000 0.771 85 G HN 0.280 nan 8.290 nan 0.000 0.545 86 E N 0.418 120.529 120.200 -0.150 0.000 2.072 86 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 86 E C 2.813 179.245 176.600 -0.280 0.000 0.985 86 E CA 0.462 56.750 56.400 -0.186 0.000 0.801 86 E CB -0.196 29.439 29.700 -0.108 0.000 0.750 86 E HN 0.183 nan 8.360 nan 0.000 0.452 87 R N 0.473 120.713 120.500 -0.433 0.000 2.096 87 R HA -0.016 4.322 4.340 -0.002 0.000 0.235 87 R C 2.497 178.611 176.300 -0.309 0.000 1.127 87 R CA 0.587 56.407 56.100 -0.465 0.000 0.968 87 R CB -0.721 29.096 30.300 -0.805 0.000 0.861 87 R HN 0.281 nan 8.270 nan 0.000 0.440 88 I N 0.204 120.608 120.570 -0.277 0.000 2.163 88 I HA -0.283 3.886 4.170 -0.002 0.000 0.240 88 I C 2.746 178.742 176.117 -0.201 0.000 1.081 88 I CA 1.201 62.380 61.300 -0.201 0.000 1.353 88 I CB -0.361 37.538 38.000 -0.167 0.000 1.054 88 I HN 0.113 nan 8.210 nan 0.000 0.407 89 R N 1.240 121.590 120.500 -0.251 0.000 2.140 89 R HA -0.306 4.033 4.340 -0.002 0.000 0.250 89 R C 1.879 178.069 176.300 -0.183 0.000 1.150 89 R CA 2.571 58.522 56.100 -0.248 0.000 0.966 89 R CB -0.466 29.652 30.300 -0.304 0.000 0.869 89 R HN 0.330 nan 8.270 nan 0.000 0.445 90 D N -0.573 119.724 120.400 -0.173 0.000 2.263 90 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 90 D C 0.985 177.215 176.300 -0.117 0.000 0.971 90 D CA 1.020 54.938 54.000 -0.136 0.000 0.867 90 D CB 0.257 40.977 40.800 -0.134 0.000 0.929 90 D HN 0.139 nan 8.370 nan 0.000 0.492 91 K N -0.569 119.759 120.400 -0.121 0.000 2.360 91 K HA 0.194 4.513 4.320 -0.002 0.000 0.196 91 K C 0.507 177.059 176.600 -0.080 0.000 1.049 91 K CA -0.187 56.044 56.287 -0.093 0.000 1.049 91 K CB 0.501 32.947 32.500 -0.090 0.000 0.881 91 K HN 0.226 nan 8.250 nan 0.000 0.542 92 L N 2.510 123.678 121.223 -0.092 0.000 2.473 92 L HA 0.079 4.417 4.340 -0.002 0.000 0.268 92 L C -1.877 174.954 176.870 -0.065 0.000 1.215 92 L CA -1.523 53.274 54.840 -0.072 0.000 0.823 92 L CB -0.148 41.862 42.059 -0.082 0.000 1.099 92 L HN -0.107 nan 8.230 nan 0.000 0.483 93 P HA 0.110 nan 4.420 nan 0.000 0.272 93 P C -2.049 175.210 177.300 -0.068 0.000 1.240 93 P CA -0.949 62.133 63.100 -0.029 0.000 0.791 93 P CB 0.080 31.790 31.700 0.017 0.000 0.978 94 P HA -0.161 nan 4.420 nan 0.000 0.216 94 P C -0.135 176.887 177.300 -0.464 0.000 1.154 94 P CA 1.633 64.522 63.100 -0.352 0.000 0.865 94 P CB -0.212 31.175 31.700 -0.521 0.000 0.789 95 Y N -1.426 118.859 120.300 -0.026 0.000 2.883 95 Y HA 0.469 5.019 4.550 0.000 0.000 0.385 95 Y C 0.244 176.133 175.900 -0.019 0.000 1.067 95 Y CA -0.469 57.619 58.100 -0.020 0.000 1.682 95 Y CB 0.113 38.563 38.460 -0.015 0.000 1.606 95 Y HN -0.274 nan 8.280 nan 0.000 0.508 96 V N 1.206 121.144 119.914 0.040 0.000 3.147 96 V HA 0.468 4.587 4.120 -0.002 0.000 0.299 96 V C -1.247 174.831 176.094 -0.026 0.000 1.302 96 V CA -1.369 60.945 62.300 0.024 0.000 1.015 96 V CB 3.247 35.085 31.823 0.025 0.000 1.086 96 V HN 0.406 nan 8.190 nan 0.000 0.437 97 K N 2.873 123.258 120.400 -0.026 0.000 2.477 97 K HA 0.772 5.090 4.320 -0.002 0.000 0.255 97 K C -1.430 175.120 176.600 -0.083 0.000 0.952 97 K CA -0.911 55.336 56.287 -0.067 0.000 0.826 97 K CB 2.464 34.939 32.500 -0.042 0.000 1.331 97 K HN 0.436 nan 8.250 nan 0.000 0.437 98 L N 2.685 123.795 121.223 -0.190 0.000 2.369 98 L HA 0.189 4.528 4.340 -0.002 0.000 0.279 98 L C 0.784 177.587 176.870 -0.111 0.000 1.108 98 L CA 0.471 55.166 54.840 -0.241 0.000 0.852 98 L CB 0.821 42.548 42.059 -0.554 0.000 1.169 98 L HN 0.935 nan 8.230 nan 0.000 0.452 99 K N 4.553 124.993 120.400 0.067 0.000 2.190 99 K HA 0.249 4.568 4.320 -0.002 0.000 0.202 99 K C 0.285 177.116 176.600 0.385 0.000 1.045 99 K CA 0.672 57.085 56.287 0.210 0.000 0.976 99 K CB 0.237 32.822 32.500 0.140 0.000 0.849 99 K HN 0.649 nan 8.250 nan 0.000 0.468 100 R N -0.274 120.416 120.500 0.318 0.000 2.698 100 R HA 0.514 4.852 4.340 -0.002 0.000 0.275 100 R C -1.821 174.670 176.300 0.318 0.000 1.001 100 R CA -0.743 55.554 56.100 0.330 0.000 0.896 100 R CB 2.118 32.526 30.300 0.181 0.000 1.218 100 R HN -0.056 nan 8.270 nan 0.000 0.462 101 V N 4.106 124.216 119.914 0.327 0.000 2.482 101 V HA 0.411 4.530 4.120 -0.002 0.000 0.295 101 V C -0.939 175.228 176.094 0.122 0.000 1.026 101 V CA -0.703 61.750 62.300 0.255 0.000 0.856 101 V CB 1.955 33.992 31.823 0.358 0.000 1.001 101 V HN 0.513 nan 8.190 nan 0.000 0.424 102 V N 6.249 126.221 119.914 0.097 0.000 2.444 102 V HA 0.552 4.671 4.120 -0.002 0.000 0.294 102 V C -0.657 175.432 176.094 -0.009 0.000 1.022 102 V CA -0.610 61.669 62.300 -0.034 0.000 0.850 102 V CB 1.785 33.608 31.823 0.001 0.000 0.992 102 V HN 0.636 nan 8.190 nan 0.000 0.426 103 L N 5.671 126.822 121.223 -0.120 0.000 2.343 103 L HA 0.688 5.027 4.340 -0.002 0.000 0.278 103 L C -1.404 175.425 176.870 -0.069 0.000 0.996 103 L CA -0.214 54.655 54.840 0.048 0.000 0.831 103 L CB 1.356 43.498 42.059 0.139 0.000 1.232 103 L HN 0.634 nan 8.230 nan 0.000 0.413 104 W N 3.882 125.307 121.300 0.209 0.000 2.391 104 W HA 0.418 5.077 4.660 -0.003 0.000 0.311 104 W C 0.309 176.874 176.519 0.078 0.000 1.087 104 W CA -0.439 57.003 57.345 0.161 0.000 1.209 104 W CB 1.062 30.643 29.460 0.201 0.000 1.273 104 W HN 0.502 nan 8.180 nan 0.000 0.482 105 E N 3.403 123.691 120.200 0.147 0.000 1.932 105 E HA 0.430 4.778 4.350 -0.002 0.000 0.259 105 E C 0.626 177.163 176.600 -0.105 0.000 1.099 105 E CA 0.182 56.424 56.400 -0.262 0.000 0.970 105 E CB -0.482 29.100 29.700 -0.196 0.000 1.143 105 E HN 0.714 nan 8.360 nan 0.000 0.441 106 G N 2.784 111.581 108.800 -0.006 0.000 2.712 106 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.683 106 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.683 106 G C 0.211 175.283 174.900 0.287 0.000 1.320 106 G CA -0.256 44.955 45.100 0.184 0.000 0.847 106 G HN 0.493 nan 8.290 nan 0.000 0.553 107 K N -0.282 120.197 120.400 0.131 0.000 2.365 107 K HA 0.033 4.352 4.320 -0.002 0.000 0.199 107 K C 1.096 177.617 176.600 -0.132 0.000 1.045 107 K CA 1.377 57.569 56.287 -0.159 0.000 0.962 107 K CB 0.113 32.451 32.500 -0.270 0.000 0.759 107 K HN 0.476 nan 8.250 nan 0.000 0.469 108 D N -0.042 120.393 120.400 0.060 0.000 2.417 108 D HA 0.054 4.693 4.640 -0.002 0.000 0.207 108 D C -0.101 176.363 176.300 0.274 0.000 1.075 108 D CA 0.310 54.374 54.000 0.107 0.000 0.851 108 D CB 0.417 41.252 40.800 0.059 0.000 0.976 108 D HN 0.076 nan 8.370 nan 0.000 0.505 109 N N 0.316 119.232 118.700 0.359 0.000 2.249 109 N HA 0.555 5.294 4.740 -0.002 0.000 0.296 109 N C -0.261 175.399 175.510 0.250 0.000 1.051 109 N CA -0.312 52.899 53.050 0.269 0.000 0.815 109 N CB 2.855 41.409 38.487 0.112 0.000 1.487 109 N HN -0.013 nan 8.380 nan 0.000 0.475 110 G N -0.419 108.314 108.800 -0.112 0.000 2.682 110 G HA2 0.595 4.554 3.960 -0.002 0.000 0.290 110 G HA3 0.595 4.554 3.960 -0.002 0.000 0.290 110 G C -1.652 172.997 174.900 -0.417 0.000 1.425 110 G CA -0.356 44.444 45.100 -0.500 0.000 0.807 110 G HN 0.270 nan 8.290 nan 0.000 0.482 111 V N 0.393 120.076 119.914 -0.385 0.000 2.531 111 V HA 0.535 4.654 4.120 -0.002 0.000 0.301 111 V C -0.457 175.478 176.094 -0.264 0.000 1.034 111 V CA -0.644 61.509 62.300 -0.245 0.000 0.865 111 V CB 1.592 33.341 31.823 -0.124 0.000 0.995 111 V HN 0.839 nan 8.190 nan 0.000 0.424 112 E N 5.295 125.358 120.200 -0.227 0.000 2.158 112 E HA 0.624 4.972 4.350 -0.002 0.000 0.271 112 E C -1.619 174.878 176.600 -0.172 0.000 0.911 112 E CA -0.584 55.708 56.400 -0.179 0.000 0.767 112 E CB 1.372 30.977 29.700 -0.159 0.000 1.120 112 E HN 0.614 nan 8.360 nan 0.000 0.405 113 L N 4.284 125.404 121.223 -0.171 0.000 2.333 113 L HA 0.488 4.827 4.340 -0.002 0.000 0.280 113 L C -0.367 176.266 176.870 -0.395 0.000 1.004 113 L CA -0.638 53.973 54.840 -0.382 0.000 0.820 113 L CB 1.783 43.575 42.059 -0.445 0.000 1.247 113 L HN 0.629 nan 8.230 nan 0.000 0.416 114 E N 3.635 123.546 120.200 -0.482 0.000 2.224 114 E HA 0.343 4.692 4.350 -0.002 0.000 0.265 114 E C -1.448 174.982 176.600 -0.284 0.000 0.878 114 E CA -0.587 55.688 56.400 -0.209 0.000 0.759 114 E CB 1.822 31.468 29.700 -0.089 0.000 1.164 114 E HN 0.435 nan 8.360 nan 0.000 0.414 115 W N 0.000 121.303 121.300 0.005 0.000 2.388 115 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 115 W CA 0.000 57.347 57.345 0.004 0.000 1.226 115 W CB 0.000 29.462 29.460 0.003 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535