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 2g9t_1_U DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTX XGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCCLYCR CHIDHPNXXX FCDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.601 177.584 0.028 0.000 1.274 9 A CA 0.000 52.066 52.037 0.047 0.000 0.836 9 A CB 0.000 19.041 19.000 0.068 0.000 0.831 10 N N 1.500 120.211 118.700 0.019 0.000 2.025 10 N HA -0.113 4.627 4.740 0.000 0.000 0.194 10 N C 1.801 177.299 175.510 -0.021 0.000 1.044 10 N CA 2.089 55.136 53.050 -0.006 0.000 0.851 10 N CB -0.404 38.080 38.487 -0.005 0.000 1.036 10 N HN 0.464 nan 8.380 nan 0.000 0.422 11 S N -0.094 115.606 115.700 0.001 0.000 2.382 11 S HA -0.068 4.402 4.470 0.000 0.000 0.228 11 S C 1.981 176.593 174.600 0.020 0.000 1.027 11 S CA 1.313 59.519 58.200 0.011 0.000 0.991 11 S CB -0.396 62.819 63.200 0.025 0.000 0.823 11 S HN 0.446 nan 8.310 nan 0.000 0.469 12 T N 1.889 116.457 114.554 0.023 0.000 2.708 12 T HA -0.044 4.306 4.350 0.000 0.000 0.266 12 T C 1.936 176.649 174.700 0.021 0.000 1.037 12 T CA 1.245 63.369 62.100 0.040 0.000 1.146 12 T CB -0.368 68.524 68.868 0.040 0.000 0.865 12 T HN 0.203 nan 8.240 nan 0.000 0.435 13 V N 1.369 121.245 119.914 -0.063 0.000 2.379 13 V HA -0.044 4.076 4.120 0.000 0.000 0.245 13 V C 2.478 178.512 176.094 -0.101 0.000 1.044 13 V CA 1.281 63.468 62.300 -0.188 0.000 1.036 13 V CB -0.665 30.940 31.823 -0.364 0.000 0.664 13 V HN 0.408 nan 8.190 nan 0.000 0.453 14 L N -0.121 121.039 121.223 -0.105 0.000 2.083 14 L HA -0.161 4.179 4.340 0.000 0.000 0.209 14 L C 2.705 179.518 176.870 -0.096 0.000 1.083 14 L CA 1.732 56.491 54.840 -0.136 0.000 0.752 14 L CB -0.578 41.401 42.059 -0.132 0.000 0.899 14 L HN 0.367 nan 8.230 nan 0.000 0.433 15 S N -0.307 115.392 115.700 -0.001 0.000 2.368 15 S HA -0.220 4.250 4.470 0.000 0.000 0.225 15 S C 1.964 176.639 174.600 0.126 0.000 1.030 15 S CA 1.156 59.406 58.200 0.083 0.000 0.999 15 S CB -0.315 62.998 63.200 0.187 0.000 0.844 15 S HN 0.420 nan 8.310 nan 0.000 0.459 16 F N 1.519 121.483 119.950 0.023 0.000 2.134 16 F HA -0.108 4.419 4.527 0.000 0.000 0.299 16 F C 2.356 178.161 175.800 0.009 0.000 1.097 16 F CA 1.556 59.581 58.000 0.042 0.000 1.264 16 F CB -0.634 38.354 39.000 -0.020 0.000 1.001 16 F HN 0.318 nan 8.300 nan 0.000 0.479 17 C N 0.294 119.578 119.300 -0.027 0.000 2.486 17 C HA 0.071 4.531 4.460 0.000 0.000 0.279 17 C C 3.143 177.986 174.990 -0.245 0.000 1.302 17 C CA 0.792 59.746 59.018 -0.105 0.000 1.720 17 C CB -1.676 26.018 27.740 -0.077 0.000 2.030 17 C HN 0.628 nan 8.230 nan 0.000 0.490 18 A N 0.422 123.038 122.820 -0.341 0.000 1.917 18 A HA -0.187 4.133 4.320 0.000 0.000 0.219 18 A C 1.634 178.863 177.584 -0.592 0.000 1.182 18 A CA 1.754 53.468 52.037 -0.537 0.000 0.633 18 A CB -0.814 17.694 19.000 -0.820 0.000 0.819 18 A HN 0.637 nan 8.150 nan 0.000 0.448 19 F N -0.294 119.559 119.950 -0.162 0.000 2.727 19 F HA 0.454 4.981 4.527 0.000 0.000 0.302 19 F C 1.376 177.055 175.800 -0.202 0.000 1.097 19 F CA -0.104 57.801 58.000 -0.159 0.000 1.330 19 F CB -0.042 38.867 39.000 -0.152 0.000 1.084 19 F HN 0.209 nan 8.300 nan 0.000 0.578 20 A N 0.568 123.296 122.820 -0.154 0.000 2.351 20 A HA 0.355 4.675 4.320 0.000 0.000 0.257 20 A C 1.528 179.081 177.584 -0.052 0.000 1.087 20 A CA 0.034 51.972 52.037 -0.164 0.000 0.798 20 A CB 0.469 19.339 19.000 -0.217 0.000 1.033 20 A HN 0.250 nan 8.150 nan 0.000 0.488 21 V N -1.442 118.460 119.914 -0.020 0.000 2.626 21 V HA 0.030 4.150 4.120 0.000 0.000 0.252 21 V C 0.457 176.566 176.094 0.024 0.000 1.067 21 V CA 2.047 64.353 62.300 0.009 0.000 1.081 21 V CB -0.433 31.400 31.823 0.017 0.000 0.686 21 V HN 0.747 nan 8.190 nan 0.000 0.468 22 D N -0.039 120.378 120.400 0.029 0.000 2.378 22 D HA 0.366 5.006 4.640 0.000 0.000 0.265 22 D C -2.134 174.199 176.300 0.056 0.000 1.229 22 D CA -1.928 52.105 54.000 0.056 0.000 0.914 22 D CB 1.916 42.754 40.800 0.063 0.000 1.140 22 D HN 0.089 nan 8.370 nan 0.000 0.516 23 P HA -0.112 nan 4.420 nan 0.000 0.216 23 P C 1.127 178.431 177.300 0.006 0.000 1.150 23 P CA 1.286 64.377 63.100 -0.015 0.000 0.843 23 P CB 0.404 32.053 31.700 -0.084 0.000 0.787 24 A N -0.329 122.513 122.820 0.038 0.000 1.930 24 A HA -0.193 4.127 4.320 0.000 0.000 0.217 24 A C 2.254 179.906 177.584 0.113 0.000 1.175 24 A CA 1.579 53.654 52.037 0.063 0.000 0.627 24 A CB -1.038 18.026 19.000 0.105 0.000 0.815 24 A HN 0.122 nan 8.150 nan 0.000 0.443 25 K N -0.314 120.148 120.400 0.104 0.000 2.155 25 K HA 0.024 4.344 4.320 0.000 0.000 0.203 25 K C 2.073 178.757 176.600 0.139 0.000 1.052 25 K CA 0.971 57.319 56.287 0.101 0.000 0.948 25 K CB -0.256 32.295 32.500 0.085 0.000 0.728 25 K HN 0.352 nan 8.250 nan 0.000 0.448 26 A N 0.353 123.282 122.820 0.182 0.000 1.930 26 A HA -0.180 4.140 4.320 0.000 0.000 0.217 26 A C 1.997 179.772 177.584 0.318 0.000 1.175 26 A CA 1.155 53.378 52.037 0.311 0.000 0.627 26 A CB -0.727 18.492 19.000 0.364 0.000 0.815 26 A HN 0.528 nan 8.150 nan 0.000 0.443 27 Y N 0.708 121.074 120.300 0.109 0.000 2.184 27 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 27 Y C 2.338 178.316 175.900 0.128 0.000 1.129 27 Y CA 1.971 60.125 58.100 0.090 0.000 1.144 27 Y CB -0.376 38.079 38.460 -0.009 0.000 0.995 27 Y HN 0.351 nan 8.280 nan 0.000 0.513 28 K N -0.018 120.401 120.400 0.032 0.000 2.063 28 K HA -0.221 4.099 4.320 0.000 0.000 0.208 28 K C 1.551 178.112 176.600 -0.066 0.000 1.048 28 K CA 2.159 58.403 56.287 -0.073 0.000 0.928 28 K CB -0.302 32.197 32.500 -0.002 0.000 0.713 28 K HN 0.261 nan 8.250 nan 0.000 0.442 29 D N -0.280 120.130 120.400 0.016 0.000 2.117 29 D HA -0.173 4.467 4.640 0.000 0.000 0.198 29 D C 1.716 178.002 176.300 -0.023 0.000 0.982 29 D CA 1.046 55.050 54.000 0.008 0.000 0.828 29 D CB -0.424 40.411 40.800 0.059 0.000 0.967 29 D HN 0.359 nan 8.370 nan 0.000 0.464 30 Y N 1.446 121.663 120.300 -0.138 0.000 2.165 30 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 30 Y C 2.063 177.838 175.900 -0.209 0.000 1.155 30 Y CA 1.421 59.411 58.100 -0.183 0.000 1.164 30 Y CB -0.375 37.994 38.460 -0.151 0.000 0.978 30 Y HN -0.080 nan 8.280 nan 0.000 0.513 31 L N -0.132 120.892 121.223 -0.332 0.000 2.072 31 L HA -0.127 4.213 4.340 0.000 0.000 0.205 31 L C 2.832 179.523 176.870 -0.299 0.000 1.079 31 L CA 0.988 55.575 54.840 -0.423 0.000 0.752 31 L CB -1.022 40.797 42.059 -0.400 0.000 0.906 31 L HN 0.346 nan 8.230 nan 0.000 0.436 32 A N -0.528 122.167 122.820 -0.209 0.000 2.019 32 A HA -0.161 4.159 4.320 0.000 0.000 0.219 32 A C 2.300 179.792 177.584 -0.153 0.000 1.164 32 A CA 1.845 53.794 52.037 -0.147 0.000 0.644 32 A CB -0.458 18.483 19.000 -0.098 0.000 0.805 32 A HN 0.391 nan 8.150 nan 0.000 0.449 33 S N -1.388 114.197 115.700 -0.192 0.000 2.650 33 S HA 0.348 4.818 4.470 0.000 0.000 0.219 33 S C 1.360 175.824 174.600 -0.226 0.000 0.960 33 S CA 0.785 58.875 58.200 -0.183 0.000 0.925 33 S CB -0.115 62.975 63.200 -0.184 0.000 0.775 33 S HN 1.605 nan 8.310 nan 0.000 0.525 34 G N 1.194 109.837 108.800 -0.262 0.000 2.157 34 G HA2 -0.169 3.791 3.960 0.000 0.000 0.239 34 G HA3 -0.169 3.791 3.960 0.000 0.000 0.239 34 G C 0.351 175.031 174.900 -0.367 0.000 0.982 34 G CA -0.351 44.598 45.100 -0.251 0.000 0.650 34 G HN 0.813 nan 8.290 nan 0.000 0.527 35 G N -0.162 108.232 108.800 -0.676 0.000 2.614 35 G HA2 0.507 4.467 3.960 0.000 0.000 0.239 35 G HA3 0.507 4.467 3.960 0.000 0.000 0.239 35 G C 0.435 175.002 174.900 -0.556 0.000 1.240 35 G CA 0.509 44.945 45.100 -1.108 0.000 0.842 35 G HN 1.144 nan 8.290 nan 0.000 0.584 36 Q N 0.956 120.649 119.800 -0.179 0.000 2.261 36 Q HA 0.433 4.773 4.340 0.000 0.000 0.252 36 Q C -2.605 173.534 176.000 0.233 0.000 0.915 36 Q CA -1.758 54.068 55.803 0.038 0.000 0.915 36 Q CB 1.335 30.114 28.738 0.069 0.000 1.204 36 Q HN 0.189 nan 8.270 nan 0.000 0.421 37 P HA 0.033 nan 4.420 nan 0.000 0.268 37 P C -0.592 176.829 177.300 0.202 0.000 1.208 37 P CA -0.000 63.242 63.100 0.238 0.000 0.777 37 P CB 0.458 32.234 31.700 0.126 0.000 0.875 38 I N 1.408 122.096 120.570 0.196 0.000 2.556 38 I HA 0.075 4.245 4.170 0.000 0.000 0.284 38 I C 1.453 177.573 176.117 0.004 0.000 1.114 38 I CA 0.412 61.734 61.300 0.037 0.000 1.418 38 I CB 0.270 38.199 38.000 -0.120 0.000 1.394 38 I HN 0.459 nan 8.210 nan 0.000 0.552 39 T N 1.365 115.921 114.554 0.003 0.000 2.819 39 T HA 0.370 4.720 4.350 0.000 0.000 0.271 39 T C 0.573 175.271 174.700 -0.004 0.000 0.986 39 T CA -0.692 61.411 62.100 0.004 0.000 0.989 39 T CB 1.102 69.986 68.868 0.026 0.000 1.396 39 T HN 0.633 nan 8.240 nan 0.000 0.597 40 N N -0.887 117.826 118.700 0.022 0.000 2.776 40 N HA -0.144 4.596 4.740 0.000 0.000 0.250 40 N C -0.389 175.142 175.510 0.035 0.000 1.112 40 N CA 0.478 53.546 53.050 0.030 0.000 0.733 40 N CB -2.291 36.205 38.487 0.015 0.000 1.097 40 N HN 0.714 nan 8.380 nan 0.000 0.558 41 C N 0.450 119.777 119.300 0.045 0.000 2.595 41 C HA 0.542 5.002 4.460 0.000 0.000 0.384 41 C C 1.457 176.581 174.990 0.222 0.000 1.289 41 C CA -0.952 58.106 59.018 0.068 0.000 2.372 41 C CB 1.020 28.698 27.740 -0.103 0.000 2.593 41 C HN 0.240 nan 8.230 nan 0.000 0.639 42 V N 0.867 120.931 119.914 0.250 0.000 2.427 42 V HA 0.551 4.671 4.120 0.000 0.000 0.286 42 V C -0.380 175.861 176.094 0.246 0.000 1.034 42 V CA -0.575 61.849 62.300 0.206 0.000 0.893 42 V CB 0.947 32.846 31.823 0.127 0.000 0.982 42 V HN 0.876 nan 8.190 nan 0.000 0.452 43 K N 4.754 125.186 120.400 0.054 0.000 2.123 43 K HA 0.649 4.969 4.320 0.000 0.000 0.259 43 K C -0.563 175.965 176.600 -0.120 0.000 0.960 43 K CA -0.923 55.232 56.287 -0.221 0.000 0.872 43 K CB 1.362 33.655 32.500 -0.344 0.000 1.079 43 K HN 0.774 nan 8.250 nan 0.000 0.440 44 M N 3.686 123.193 119.600 -0.155 0.000 2.478 44 M HA 0.289 4.769 4.480 0.000 0.000 0.327 44 M C -0.578 175.642 176.300 -0.133 0.000 1.187 44 M CA -1.195 54.044 55.300 -0.101 0.000 1.022 44 M CB 0.704 33.241 32.600 -0.104 0.000 1.629 44 M HN 0.446 nan 8.290 nan 0.000 0.461 45 L N 4.013 125.173 121.223 -0.106 0.000 2.264 45 L HA 0.546 4.886 4.340 0.000 0.000 0.287 45 L C -0.450 176.358 176.870 -0.104 0.000 1.039 45 L CA -0.260 54.523 54.840 -0.096 0.000 0.829 45 L CB 0.200 42.217 42.059 -0.069 0.000 1.211 45 L HN 0.981 nan 8.230 nan 0.000 0.427 46 C N 1.105 120.341 119.300 -0.107 0.000 3.082 46 C HA 0.952 5.412 4.460 0.000 0.000 0.384 46 C C 0.409 175.353 174.990 -0.076 0.000 1.832 46 C CA -0.212 58.743 59.018 -0.105 0.000 1.605 46 C CB 1.559 29.222 27.740 -0.127 0.000 2.303 46 C HN 0.800 nan 8.230 nan 0.000 0.473 51 T N -2.671 111.887 114.554 0.007 0.000 2.995 51 T HA 0.313 4.663 4.350 0.000 0.000 0.269 51 T C 2.101 176.816 174.700 0.025 0.000 1.091 51 T CA 1.718 63.825 62.100 0.013 0.000 1.128 51 T CB -0.224 68.648 68.868 0.008 0.000 0.891 51 T HN 2.675 nan 8.240 nan 0.000 0.492 52 G N 0.890 109.710 108.800 0.032 0.000 2.162 52 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 52 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 52 G C -0.101 174.832 174.900 0.056 0.000 0.976 52 G CA 0.220 45.354 45.100 0.058 0.000 0.655 52 G HN 0.707 nan 8.290 nan 0.000 0.533 53 Q N -0.532 119.278 119.800 0.016 0.000 2.421 53 Q HA 0.579 4.919 4.340 0.000 0.000 0.255 53 Q C 1.866 177.811 176.000 -0.092 0.000 1.013 53 Q CA 0.114 55.893 55.803 -0.041 0.000 0.895 53 Q CB 0.834 29.545 28.738 -0.046 0.000 1.271 53 Q HN 0.550 nan 8.270 nan 0.000 0.460 54 A N 3.151 125.784 122.820 -0.312 0.000 1.851 54 A HA -0.095 4.225 4.320 0.000 0.000 0.216 54 A C 0.758 178.206 177.584 -0.227 0.000 1.195 54 A CA 1.304 52.986 52.037 -0.591 0.000 0.622 54 A CB -0.019 18.037 19.000 -1.573 0.000 0.831 54 A HN 0.673 nan 8.150 nan 0.000 0.444 55 I N 0.015 120.468 120.570 -0.194 0.000 2.478 55 I HA 0.408 4.578 4.170 0.000 0.000 0.287 55 I C -0.498 175.613 176.117 -0.010 0.000 1.042 55 I CA -0.316 60.954 61.300 -0.049 0.000 1.067 55 I CB 2.416 40.371 38.000 -0.075 0.000 1.233 55 I HN 0.322 nan 8.210 nan 0.000 0.431 56 T N 1.122 115.717 114.554 0.068 0.000 2.841 56 T HA 0.331 4.681 4.350 0.000 0.000 0.296 56 T C 0.639 175.436 174.700 0.162 0.000 1.166 56 T CA -0.664 61.488 62.100 0.087 0.000 1.007 56 T CB 1.841 70.760 68.868 0.086 0.000 1.253 56 T HN 0.327 nan 8.240 nan 0.000 0.511 57 V N -1.497 118.500 119.914 0.137 0.000 3.380 57 V HA 0.306 4.426 4.120 0.000 0.000 0.268 57 V C 0.752 177.036 176.094 0.316 0.000 1.168 57 V CA 1.045 63.451 62.300 0.177 0.000 1.156 57 V CB -1.689 30.190 31.823 0.092 0.000 0.785 57 V HN 1.275 nan 8.190 nan 0.000 0.487 58 T N -3.783 110.916 114.554 0.241 0.000 2.883 58 T HA 0.608 4.958 4.350 0.000 0.000 0.301 58 T C -3.381 171.218 174.700 -0.169 0.000 1.158 58 T CA -2.111 59.982 62.100 -0.012 0.000 1.007 58 T CB 1.859 70.696 68.868 -0.052 0.000 1.186 58 T HN 0.009 nan 8.240 nan 0.000 0.499 59 P HA 0.194 nan 4.420 nan 0.000 0.264 59 P C 0.053 177.279 177.300 -0.123 0.000 1.183 59 P CA 0.273 63.172 63.100 -0.335 0.000 0.763 59 P CB 0.270 31.733 31.700 -0.393 0.000 0.807 60 E N 1.127 121.306 120.200 -0.034 0.000 2.921 60 E HA 0.184 4.534 4.350 0.000 0.000 0.203 60 E C 0.022 176.624 176.600 0.004 0.000 0.975 60 E CA -0.366 56.027 56.400 -0.012 0.000 1.225 60 E CB 0.623 30.331 29.700 0.012 0.000 1.048 60 E HN 0.411 nan 8.360 nan 0.000 0.477 61 A N 2.170 124.986 122.820 -0.006 0.000 2.531 61 A HA 0.170 4.490 4.320 0.000 0.000 0.236 61 A C 0.707 178.291 177.584 0.001 0.000 1.062 61 A CA -0.081 51.959 52.037 0.004 0.000 0.760 61 A CB -0.031 18.953 19.000 -0.027 0.000 0.995 61 A HN 0.281 nan 8.150 nan 0.000 0.501 62 N N 1.709 120.421 118.700 0.019 0.000 2.593 62 N HA 0.303 5.043 4.740 0.000 0.000 0.304 62 N C 0.676 176.191 175.510 0.009 0.000 1.296 62 N CA -0.586 52.474 53.050 0.017 0.000 0.950 62 N CB -0.035 38.472 38.487 0.034 0.000 1.127 62 N HN 0.370 nan 8.380 nan 0.000 0.587 63 M N -0.596 119.010 119.600 0.010 0.000 2.460 63 M HA 0.011 4.491 4.480 0.000 0.000 0.263 63 M C -0.337 175.968 176.300 0.008 0.000 1.071 63 M CA 1.079 56.381 55.300 0.004 0.000 1.096 63 M CB -0.971 31.633 32.600 0.006 0.000 1.408 63 M HN 0.509 nan 8.290 nan 0.000 0.463 64 D N 0.462 120.875 120.400 0.022 0.000 2.643 64 D HA 0.257 4.897 4.640 0.000 0.000 0.244 64 D C 0.147 176.458 176.300 0.018 0.000 1.257 64 D CA 0.140 54.155 54.000 0.025 0.000 0.831 64 D CB 0.648 41.475 40.800 0.045 0.000 1.043 64 D HN 0.376 nan 8.370 nan 0.000 0.488 65 Q N 0.078 119.881 119.800 0.006 0.000 2.553 65 Q HA 0.395 4.735 4.340 0.000 0.000 0.293 65 Q C -0.711 175.269 176.000 -0.033 0.000 1.038 65 Q CA -0.895 54.906 55.803 -0.003 0.000 0.777 65 Q CB 2.600 31.359 28.738 0.036 0.000 1.487 65 Q HN -0.088 nan 8.270 nan 0.000 0.426 66 E N 0.435 120.608 120.200 -0.045 0.000 2.288 66 E HA 0.500 4.850 4.350 0.000 0.000 0.268 66 E C -1.222 175.280 176.600 -0.163 0.000 0.885 66 E CA -0.632 55.666 56.400 -0.170 0.000 0.767 66 E CB 2.277 31.795 29.700 -0.303 0.000 1.220 66 E HN 0.341 nan 8.360 nan 0.000 0.427 67 S N 1.323 116.871 115.700 -0.254 0.000 2.451 67 S HA 0.634 5.104 4.470 0.000 0.000 0.301 67 S C -0.846 173.610 174.600 -0.240 0.000 1.116 67 S CA -0.527 57.615 58.200 -0.098 0.000 1.093 67 S CB 0.243 63.408 63.200 -0.059 0.000 1.017 67 S HN 0.270 nan 8.310 nan 0.000 0.482 68 F N 0.663 120.686 119.950 0.122 0.000 2.561 68 F HA 0.581 5.108 4.527 0.000 0.000 0.321 68 F C 1.029 176.925 175.800 0.160 0.000 1.065 68 F CA -0.852 57.215 58.000 0.113 0.000 0.934 68 F CB 1.215 40.254 39.000 0.065 0.000 1.215 68 F HN 0.627 nan 8.300 nan 0.000 0.471 69 G N 0.529 109.524 108.800 0.325 0.000 2.365 69 G HA2 0.356 4.316 3.960 0.000 0.000 0.249 69 G HA3 0.356 4.316 3.960 0.000 0.000 0.249 69 G C 0.899 175.847 174.900 0.081 0.000 1.288 69 G CA -0.006 45.183 45.100 0.147 0.000 0.887 69 G HN 0.963 nan 8.290 nan 0.000 0.524 70 G N 2.155 110.931 108.800 -0.041 0.000 2.440 70 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 70 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 70 G C 1.978 176.875 174.900 -0.005 0.000 1.154 70 G CA 1.539 46.636 45.100 -0.006 0.000 0.767 70 G HN 0.945 nan 8.290 nan 0.000 0.552 71 A N 0.632 123.430 122.820 -0.037 0.000 1.972 71 A HA 0.030 4.350 4.320 0.000 0.000 0.219 71 A C 2.665 180.224 177.584 -0.042 0.000 1.169 71 A CA 2.149 54.165 52.037 -0.034 0.000 0.635 71 A CB -0.537 18.432 19.000 -0.052 0.000 0.810 71 A HN 0.303 nan 8.150 nan 0.000 0.446 72 S N -1.139 114.548 115.700 -0.021 0.000 2.399 72 S HA -0.167 4.303 4.470 0.000 0.000 0.231 72 S C 1.448 176.005 174.600 -0.072 0.000 1.022 72 S CA 1.447 59.630 58.200 -0.027 0.000 0.983 72 S CB -0.474 62.751 63.200 0.040 0.000 0.803 72 S HN 0.730 nan 8.310 nan 0.000 0.480 73 C N 0.499 119.762 119.300 -0.062 0.000 2.754 73 C HA 0.423 4.883 4.460 0.000 0.000 0.276 73 C C 1.113 176.053 174.990 -0.083 0.000 1.264 73 C CA -1.549 57.405 59.018 -0.107 0.000 1.700 73 C CB -1.663 26.025 27.740 -0.086 0.000 1.885 73 C HN 0.598 nan 8.230 nan 0.000 0.607 74 C N 1.578 120.837 119.300 -0.069 0.000 2.285 74 C HA 0.463 4.923 4.460 0.000 0.000 0.335 74 C C 1.713 176.590 174.990 -0.190 0.000 1.267 74 C CA -0.527 58.462 59.018 -0.049 0.000 1.762 74 C CB -0.824 26.956 27.740 0.067 0.000 2.365 74 C HN 0.651 nan 8.230 nan 0.000 0.527 75 L N 5.786 126.811 121.223 -0.330 0.000 2.083 75 L HA -0.015 4.325 4.340 0.000 0.000 0.209 75 L C 1.638 178.154 176.870 -0.591 0.000 1.083 75 L CA 2.173 56.684 54.840 -0.549 0.000 0.752 75 L CB -0.752 40.862 42.059 -0.742 0.000 0.899 75 L HN 0.894 nan 8.230 nan 0.000 0.433 76 Y N -2.086 118.026 120.300 -0.313 0.000 2.263 76 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 76 Y C 2.687 178.322 175.900 -0.443 0.000 1.130 76 Y CA 1.248 59.066 58.100 -0.471 0.000 1.179 76 Y CB -1.087 36.868 38.460 -0.842 0.000 0.998 76 Y HN 0.215 nan 8.280 nan 0.000 0.532 77 C N -0.079 119.114 119.300 -0.178 0.000 2.440 77 C HA -0.107 4.353 4.460 0.000 0.000 0.278 77 C C 2.682 177.439 174.990 -0.388 0.000 1.295 77 C CA 0.657 59.579 59.018 -0.159 0.000 1.738 77 C CB -0.714 26.996 27.740 -0.049 0.000 1.987 77 C HN 0.449 nan 8.230 nan 0.000 0.492 78 R N -0.065 120.220 120.500 -0.358 0.000 2.115 78 R HA -0.050 4.290 4.340 0.000 0.000 0.230 78 R C 1.791 177.828 176.300 -0.438 0.000 1.111 78 R CA 1.066 56.923 56.100 -0.404 0.000 0.976 78 R CB -0.979 29.141 30.300 -0.299 0.000 0.870 78 R HN 0.506 nan 8.270 nan 0.000 0.445 79 C N -0.358 118.720 119.300 -0.370 0.000 2.626 79 C HA 0.140 4.600 4.460 0.000 0.000 0.266 79 C C 0.351 175.259 174.990 -0.137 0.000 1.317 79 C CA -0.408 58.455 59.018 -0.258 0.000 1.716 79 C CB -1.200 26.363 27.740 -0.296 0.000 1.819 79 C HN 0.558 nan 8.230 nan 0.000 0.578 80 H N 0.338 119.324 119.070 -0.140 0.000 2.791 80 H HA -0.170 4.386 4.556 0.000 0.000 0.302 80 H C 0.053 175.324 175.328 -0.095 0.000 1.198 80 H CA 1.454 57.444 56.048 -0.098 0.000 1.145 80 H CB -1.983 27.728 29.762 -0.084 0.000 1.385 80 H HN 0.642 nan 8.280 nan 0.000 0.409 81 I N -2.862 117.681 120.570 -0.045 0.000 3.067 81 I HA 0.505 4.675 4.170 0.000 0.000 0.312 81 I C 0.351 176.454 176.117 -0.022 0.000 1.073 81 I CA -1.216 60.066 61.300 -0.030 0.000 1.016 81 I CB 1.648 39.612 38.000 -0.059 0.000 1.227 81 I HN -0.319 nan 8.210 nan 0.000 0.456 82 D N 1.403 121.821 120.400 0.031 0.000 2.400 82 D HA 0.149 4.789 4.640 0.000 0.000 0.238 82 D C -0.428 175.838 176.300 -0.056 0.000 1.157 82 D CA 0.572 54.633 54.000 0.101 0.000 0.889 82 D CB 0.310 41.180 40.800 0.116 0.000 1.199 82 D HN 0.485 nan 8.370 nan 0.000 0.436 83 H N 0.556 119.578 119.070 -0.079 0.000 2.481 83 H HA 0.248 4.804 4.556 0.000 0.000 0.339 83 H C -1.168 173.952 175.328 -0.347 0.000 1.131 83 H CA -1.289 54.541 56.048 -0.364 0.000 1.301 83 H CB 0.873 30.538 29.762 -0.162 0.000 1.476 83 H HN 0.236 nan 8.280 nan 0.000 0.529 84 P HA 0.050 nan 4.420 nan 0.000 0.260 84 P C -0.413 176.811 177.300 -0.126 0.000 1.222 84 P CA 0.024 62.978 63.100 -0.243 0.000 0.843 84 P CB 0.905 32.441 31.700 -0.273 0.000 1.159 90 C N 2.905 122.052 119.300 -0.255 0.000 2.265 90 C HA 0.317 4.777 4.460 0.000 0.000 0.332 90 C C 0.607 175.545 174.990 -0.086 0.000 1.248 90 C CA -0.397 58.433 59.018 -0.313 0.000 1.727 90 C CB -0.409 26.953 27.740 -0.631 0.000 2.348 90 C HN 0.622 nan 8.230 nan 0.000 0.519 91 D N 4.208 124.608 120.400 0.000 0.000 2.336 91 D HA -0.050 4.590 4.640 0.000 0.000 0.229 91 D C 1.185 177.492 176.300 0.012 0.000 1.061 91 D CA 0.374 54.379 54.000 0.009 0.000 0.875 91 D CB -0.003 40.812 40.800 0.026 0.000 0.904 91 D HN 0.683 nan 8.370 nan 0.000 0.525 92 L N -0.718 120.516 121.223 0.018 0.000 2.467 92 L HA 0.142 4.482 4.340 0.000 0.000 0.213 92 L C 1.268 178.111 176.870 -0.046 0.000 1.053 92 L CA -0.371 54.479 54.840 0.016 0.000 0.847 92 L CB 0.066 42.166 42.059 0.069 0.000 1.075 92 L HN -0.178 nan 8.230 nan 0.000 0.479 93 K N 0.899 121.264 120.400 -0.060 0.000 2.511 93 K HA 0.082 4.402 4.320 0.000 0.000 0.280 93 K C 1.099 177.627 176.600 -0.121 0.000 1.008 93 K CA 1.077 57.307 56.287 -0.096 0.000 1.050 93 K CB 0.280 32.705 32.500 -0.125 0.000 0.889 93 K HN 0.270 nan 8.250 nan 0.000 0.484 94 G N 2.886 111.592 108.800 -0.158 0.000 2.212 94 G HA2 -0.295 3.665 3.960 0.000 0.000 0.266 94 G HA3 -0.295 3.665 3.960 0.000 0.000 0.266 94 G C -0.075 174.640 174.900 -0.309 0.000 0.978 94 G CA 0.773 45.760 45.100 -0.187 0.000 0.632 94 G HN 0.601 nan 8.290 nan 0.000 0.537 95 K N -1.187 119.011 120.400 -0.337 0.000 2.354 95 K HA 0.708 5.028 4.320 0.000 0.000 0.238 95 K C -0.931 175.284 176.600 -0.641 0.000 1.068 95 K CA -0.895 55.164 56.287 -0.379 0.000 0.925 95 K CB 1.122 33.553 32.500 -0.115 0.000 1.286 95 K HN 0.107 nan 8.250 nan 0.000 0.500 96 Y N -0.235 120.095 120.300 0.051 0.000 2.409 96 Y HA 0.352 4.902 4.550 0.000 0.000 0.343 96 Y C -0.460 175.503 175.900 0.105 0.000 0.973 96 Y CA -1.109 57.037 58.100 0.077 0.000 1.064 96 Y CB 1.837 40.327 38.460 0.050 0.000 1.207 96 Y HN 0.037 nan 8.280 nan 0.000 0.452 97 V N 3.047 123.138 119.914 0.295 0.000 2.384 97 V HA 0.385 4.505 4.120 0.000 0.000 0.287 97 V C -0.667 175.646 176.094 0.363 0.000 1.020 97 V CA -0.999 61.491 62.300 0.317 0.000 0.850 97 V CB 1.282 33.307 31.823 0.336 0.000 0.987 97 V HN 0.634 nan 8.190 nan 0.000 0.436 98 Q N 4.012 124.017 119.800 0.341 0.000 2.274 98 Q HA 0.676 5.016 4.340 0.000 0.000 0.256 98 Q C -0.855 175.360 176.000 0.359 0.000 0.927 98 Q CA 0.211 56.186 55.803 0.287 0.000 0.939 98 Q CB 1.695 30.556 28.738 0.205 0.000 1.201 98 Q HN 0.695 nan 8.270 nan 0.000 0.426 99 I N 4.456 125.105 120.570 0.132 0.000 2.498 99 I HA 0.383 4.553 4.170 0.000 0.000 0.290 99 I C -2.324 173.613 176.117 -0.300 0.000 1.032 99 I CA -2.687 58.439 61.300 -0.290 0.000 1.073 99 I CB 2.422 40.231 38.000 -0.319 0.000 1.251 99 I HN 0.394 nan 8.210 nan 0.000 0.426 100 P HA 0.019 nan 4.420 nan 0.000 0.264 100 P C 0.626 177.810 177.300 -0.193 0.000 1.183 100 P CA 0.196 63.143 63.100 -0.256 0.000 0.763 100 P CB 0.501 32.026 31.700 -0.291 0.000 0.807 101 T N 0.966 115.477 114.554 -0.073 0.000 2.778 101 T HA -0.171 4.179 4.350 0.000 0.000 0.269 101 T C 1.647 176.324 174.700 -0.037 0.000 1.050 101 T CA 2.288 64.365 62.100 -0.039 0.000 1.137 101 T CB -0.967 67.893 68.868 -0.013 0.000 0.860 101 T HN 0.611 nan 8.240 nan 0.000 0.468 102 T N -1.111 113.426 114.554 -0.028 0.000 2.977 102 T HA -0.069 4.281 4.350 0.000 0.000 0.271 102 T C 1.652 176.337 174.700 -0.024 0.000 1.105 102 T CA 0.847 62.947 62.100 -0.000 0.000 1.116 102 T CB -0.645 68.254 68.868 0.052 0.000 0.878 102 T HN 0.460 nan 8.240 nan 0.000 0.509 103 C N 1.082 120.314 119.300 -0.113 0.000 3.115 103 C HA 0.768 5.228 4.460 0.000 0.000 0.277 103 C C 2.333 177.216 174.990 -0.178 0.000 1.460 103 C CA -0.721 58.216 59.018 -0.134 0.000 1.789 103 C CB -0.964 26.654 27.740 -0.203 0.000 2.674 103 C HN 0.670 nan 8.230 nan 0.000 0.582 104 A N 1.793 124.547 122.820 -0.109 0.000 2.235 104 A HA -0.067 4.253 4.320 0.000 0.000 0.208 104 A C 1.636 179.222 177.584 0.003 0.000 1.172 104 A CA 1.107 53.128 52.037 -0.026 0.000 0.786 104 A CB -0.763 18.319 19.000 0.138 0.000 0.804 104 A HN 0.869 nan 8.150 nan 0.000 0.479 105 N N -1.525 117.167 118.700 -0.013 0.000 2.467 105 N HA -0.013 4.727 4.740 0.000 0.000 0.184 105 N C 0.060 175.557 175.510 -0.023 0.000 1.106 105 N CA 0.757 53.808 53.050 0.001 0.000 0.892 105 N CB 0.120 38.614 38.487 0.010 0.000 0.969 105 N HN 0.147 nan 8.380 nan 0.000 0.454 106 D N -0.466 119.903 120.400 -0.052 0.000 2.656 106 D HA 0.257 4.897 4.640 0.000 0.000 0.303 106 D C -2.123 174.137 176.300 -0.067 0.000 1.199 106 D CA -2.274 51.716 54.000 -0.015 0.000 0.797 106 D CB 1.014 41.845 40.800 0.051 0.000 1.170 106 D HN -0.065 nan 8.370 nan 0.000 0.509 107 P HA -0.107 nan 4.420 nan 0.000 0.218 107 P C 1.597 178.810 177.300 -0.145 0.000 1.149 107 P CA 0.449 63.341 63.100 -0.346 0.000 0.817 107 P CB 0.505 31.686 31.700 -0.865 0.000 0.785 108 V N 0.081 119.920 119.914 -0.126 0.000 2.307 108 V HA -0.146 3.974 4.120 0.000 0.000 0.245 108 V C 2.596 178.706 176.094 0.027 0.000 1.045 108 V CA 2.520 64.753 62.300 -0.112 0.000 1.024 108 V CB -1.868 29.795 31.823 -0.267 0.000 0.651 108 V HN 0.171 nan 8.190 nan 0.000 0.449 109 G N -1.339 107.591 108.800 0.216 0.000 2.421 109 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 109 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 109 G C 1.540 176.475 174.900 0.058 0.000 1.143 109 G CA 0.607 45.868 45.100 0.269 0.000 0.784 109 G HN 0.454 nan 8.290 nan 0.000 0.541 110 F N 2.689 122.562 119.950 -0.127 0.000 2.095 110 F HA -0.169 4.358 4.527 0.000 0.000 0.298 110 F C 3.081 178.683 175.800 -0.330 0.000 1.104 110 F CA 2.387 60.220 58.000 -0.279 0.000 1.232 110 F CB -0.404 38.361 39.000 -0.392 0.000 0.987 110 F HN 0.215 nan 8.300 nan 0.000 0.475 111 T N -1.319 113.210 114.554 -0.041 0.000 2.962 111 T HA -0.144 4.206 4.350 0.000 0.000 0.270 111 T C 2.038 176.748 174.700 0.016 0.000 1.088 111 T CA 1.450 63.562 62.100 0.020 0.000 1.127 111 T CB -0.799 68.230 68.868 0.267 0.000 0.883 111 T HN 0.386 nan 8.240 nan 0.000 0.493 112 L N -0.167 121.049 121.223 -0.011 0.000 2.131 112 L HA 0.139 4.479 4.340 0.000 0.000 0.206 112 L C 3.274 180.125 176.870 -0.032 0.000 1.087 112 L CA 1.047 55.903 54.840 0.026 0.000 0.767 112 L CB -0.312 41.780 42.059 0.056 0.000 0.917 112 L HN 0.163 nan 8.230 nan 0.000 0.441 113 R N -0.489 119.925 120.500 -0.143 0.000 2.119 113 R HA 0.028 4.368 4.340 0.000 0.000 0.222 113 R C 0.492 176.667 176.300 -0.209 0.000 1.088 113 R CA 0.406 56.402 56.100 -0.174 0.000 0.984 113 R CB -0.046 30.117 30.300 -0.228 0.000 0.884 113 R HN 0.408 nan 8.270 nan 0.000 0.447 114 N N 0.238 118.715 118.700 -0.372 0.000 2.485 114 N HA 0.198 4.938 4.740 0.000 0.000 0.280 114 N C -0.660 174.925 175.510 0.124 0.000 1.205 114 N CA 0.019 52.910 53.050 -0.264 0.000 0.959 114 N CB 1.766 39.767 38.487 -0.811 0.000 1.206 114 N HN -0.180 nan 8.380 nan 0.000 0.545 115 T N 0.311 115.041 114.554 0.293 0.000 2.841 115 T HA 0.328 4.678 4.350 0.000 0.000 0.283 115 T C -0.062 174.874 174.700 0.393 0.000 1.000 115 T CA -0.539 61.755 62.100 0.323 0.000 0.977 115 T CB 1.683 70.653 68.868 0.169 0.000 0.979 115 T HN 0.061 nan 8.240 nan 0.000 0.446 116 V N 2.286 122.303 119.914 0.171 0.000 2.498 116 V HA 0.191 4.311 4.120 0.000 0.000 0.279 116 V C 0.907 177.002 176.094 0.002 0.000 1.048 116 V CA -0.916 61.346 62.300 -0.064 0.000 0.967 116 V CB 1.025 32.697 31.823 -0.253 0.000 0.988 116 V HN 1.119 nan 8.190 nan 0.000 0.473 117 C N 5.756 125.061 119.300 0.007 0.000 2.651 117 C HA 0.161 4.621 4.460 0.000 0.000 0.410 117 C C 2.221 177.206 174.990 -0.008 0.000 1.372 117 C CA 0.370 59.400 59.018 0.020 0.000 1.707 117 C CB -0.242 27.517 27.740 0.032 0.000 2.501 117 C HN 1.127 nan 8.230 nan 0.000 0.598 118 T N 2.981 117.536 114.554 0.002 0.000 2.929 118 T HA -0.113 4.237 4.350 0.000 0.000 0.271 118 T C 1.448 176.144 174.700 -0.006 0.000 1.085 118 T CA 1.806 63.902 62.100 -0.006 0.000 1.125 118 T CB -0.239 68.630 68.868 0.002 0.000 0.874 118 T HN 0.595 nan 8.240 nan 0.000 0.494 119 V N 1.688 121.602 119.914 0.000 0.000 2.283 119 V HA -0.062 4.058 4.120 0.000 0.000 0.239 119 V C 3.167 179.260 176.094 -0.002 0.000 1.035 119 V CA 1.468 63.769 62.300 0.001 0.000 1.018 119 V CB -0.615 31.213 31.823 0.008 0.000 0.658 119 V HN 0.867 nan 8.190 nan 0.000 0.459 120 C N 0.117 119.418 119.300 0.002 0.000 2.696 120 C HA 0.567 5.027 4.460 0.000 0.000 0.264 120 C C 1.976 176.957 174.990 -0.015 0.000 1.288 120 C CA -0.185 58.833 59.018 0.000 0.000 1.717 120 C CB -0.584 27.164 27.740 0.014 0.000 1.893 120 C HN 1.000 nan 8.230 nan 0.000 0.577 121 G N 0.773 109.553 108.800 -0.034 0.000 2.162 121 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 121 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 121 G C -0.088 174.738 174.900 -0.124 0.000 0.976 121 G CA 0.734 45.788 45.100 -0.077 0.000 0.655 121 G HN 0.622 nan 8.290 nan 0.000 0.533 122 M N -1.077 118.484 119.600 -0.065 0.000 2.654 122 M HA 0.533 5.013 4.480 0.000 0.000 0.310 122 M C 0.090 176.408 176.300 0.030 0.000 1.211 122 M CA -0.940 54.333 55.300 -0.044 0.000 0.947 122 M CB 1.078 33.715 32.600 0.063 0.000 1.647 122 M HN 0.162 nan 8.290 nan 0.000 0.481 123 W N 1.630 123.045 121.300 0.190 0.000 2.322 123 W HA 0.127 4.787 4.660 0.000 0.000 0.328 123 W C 0.182 176.834 176.519 0.222 0.000 1.395 123 W CA -0.237 57.256 57.345 0.246 0.000 1.267 123 W CB 0.042 29.749 29.460 0.413 0.000 1.259 123 W HN 0.380 nan 8.180 nan 0.000 0.560 124 K N 2.209 122.862 120.400 0.421 0.000 2.436 124 K HA 0.264 4.584 4.320 0.000 0.000 0.282 124 K C 0.965 177.691 176.600 0.210 0.000 1.044 124 K CA 1.492 57.922 56.287 0.238 0.000 1.028 124 K CB 0.298 32.896 32.500 0.164 0.000 0.919 124 K HN 0.706 nan 8.250 nan 0.000 0.474 125 G N 2.943 111.785 108.800 0.070 0.000 2.234 125 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 125 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 125 G C -0.199 174.452 174.900 -0.416 0.000 0.997 125 G CA -0.106 44.873 45.100 -0.202 0.000 0.623 125 G HN 0.573 nan 8.290 nan 0.000 0.514 126 Y N 0.109 120.543 120.300 0.224 0.000 2.517 126 Y HA 0.514 5.064 4.550 0.000 0.000 0.330 126 Y C 1.355 177.398 175.900 0.238 0.000 0.917 126 Y CA 0.103 58.347 58.100 0.239 0.000 1.131 126 Y CB 1.122 39.775 38.460 0.322 0.000 1.175 126 Y HN 0.886 nan 8.280 nan 0.000 0.620 127 G N -1.050 107.899 108.800 0.248 0.000 2.901 127 G HA2 -0.239 3.721 3.960 0.000 0.000 0.194 127 G HA3 -0.239 3.721 3.960 0.000 0.000 0.194 127 G C -0.073 174.904 174.900 0.128 0.000 1.020 127 G CA -0.374 44.838 45.100 0.185 0.000 0.787 127 G HN 0.395 nan 8.290 nan 0.000 0.477 128 C N 2.850 122.232 119.300 0.136 0.000 2.648 128 C HA 0.601 5.061 4.460 0.000 0.000 0.415 128 C C 1.532 176.558 174.990 0.060 0.000 1.366 128 C CA 1.095 60.168 59.018 0.092 0.000 1.756 128 C CB -1.294 26.506 27.740 0.100 0.000 2.549 128 C HN 1.657 nan 8.230 nan 0.000 0.597 129 S N 0.000 115.727 115.700 0.046 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.219 58.200 0.032 0.000 1.107 129 S CB 0.000 63.216 63.200 0.026 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517