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 2guk_1_A DATA FIRST_RESID 4 DATA SEQUENCE QTLNSDLRVF XHHIYEFEKG VRSXVLATLA NDDIPYAEER LRSRQIPYFA DATA SEQUENCE QPTPNTERTN LFFGCKECXE AIRLFVSGRS LNSLTPEEDF IIGAXLGYDI DATA SEQUENCE CRQCERYCRR K 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.009 176.000 0.014 0.000 1.003 4 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 4 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 5 T N 0.775 115.331 114.554 0.003 0.000 3.163 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.252 5 T C -0.391 174.279 174.700 -0.050 0.000 1.056 5 T CA -0.182 61.906 62.100 -0.020 0.000 0.947 5 T CB -0.366 68.490 68.868 -0.021 0.000 1.016 5 T HN 0.196 nan 8.240 nan 0.000 0.554 6 L N 2.353 123.551 121.223 -0.042 0.000 2.334 6 L HA 0.597 4.936 4.340 -0.000 0.000 0.270 6 L C 0.395 177.240 176.870 -0.043 0.000 1.018 6 L CA -1.474 53.322 54.840 -0.075 0.000 0.811 6 L CB 0.716 42.718 42.059 -0.094 0.000 1.271 6 L HN 0.077 nan 8.230 nan 0.000 0.443 7 N N -0.758 117.906 118.700 -0.058 0.000 2.354 7 N HA 0.055 4.795 4.740 -0.000 0.000 0.246 7 N C 0.959 176.461 175.510 -0.013 0.000 1.285 7 N CA 0.054 53.081 53.050 -0.038 0.000 0.925 7 N CB 0.458 38.915 38.487 -0.051 0.000 1.174 7 N HN 0.744 nan 8.380 nan 0.000 0.478 8 S N -0.785 114.910 115.700 -0.009 0.000 2.383 8 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 8 S C 1.024 175.632 174.600 0.014 0.000 1.030 8 S CA 1.216 59.416 58.200 0.000 0.000 1.002 8 S CB -0.543 62.652 63.200 -0.008 0.000 0.829 8 S HN 0.588 nan 8.310 nan 0.000 0.467 9 D N 1.878 122.286 120.400 0.012 0.000 2.104 9 D HA -0.016 4.624 4.640 -0.000 0.000 0.194 9 D C 1.935 178.292 176.300 0.094 0.000 0.994 9 D CA 1.182 55.203 54.000 0.036 0.000 0.830 9 D CB -0.467 40.332 40.800 -0.000 0.000 0.959 9 D HN 0.394 nan 8.370 nan 0.000 0.452 10 L N 0.177 121.441 121.223 0.068 0.000 2.217 10 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 10 L C 2.532 179.510 176.870 0.181 0.000 1.107 10 L CA 0.681 55.609 54.840 0.147 0.000 0.783 10 L CB -0.044 42.038 42.059 0.038 0.000 0.919 10 L HN -0.066 nan 8.230 nan 0.000 0.442 11 R N -0.899 119.661 120.500 0.099 0.000 2.092 11 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 11 R C 2.209 178.557 176.300 0.079 0.000 1.119 11 R CA 1.048 57.201 56.100 0.088 0.000 0.970 11 R CB -0.247 30.090 30.300 0.061 0.000 0.864 11 R HN 0.175 nan 8.270 nan 0.000 0.440 12 V N 0.989 120.936 119.914 0.055 0.000 2.323 12 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 12 V C 1.416 177.537 176.094 0.044 0.000 1.041 12 V CA 0.966 63.243 62.300 -0.038 0.000 1.025 12 V CB -0.452 31.346 31.823 -0.042 0.000 0.656 12 V HN 0.144 nan 8.190 nan 0.000 0.451 16 H N 1.580 120.701 119.070 0.085 0.000 2.387 16 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 16 H C 2.422 177.854 175.328 0.173 0.000 1.090 16 H CA 1.509 57.646 56.048 0.149 0.000 1.332 16 H CB 0.127 29.998 29.762 0.181 0.000 1.386 16 H HN 0.361 nan 8.280 nan 0.000 0.516 17 I N 0.364 120.933 120.570 -0.001 0.000 2.179 17 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 17 I C 2.073 178.247 176.117 0.096 0.000 1.088 17 I CA 1.146 62.386 61.300 -0.100 0.000 1.357 17 I CB -0.320 37.357 38.000 -0.538 0.000 1.051 17 I HN 0.157 nan 8.210 nan 0.000 0.409 18 Y N 0.982 121.309 120.300 0.045 0.000 2.207 18 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 18 Y C 2.506 178.427 175.900 0.035 0.000 1.156 18 Y CA 0.783 58.880 58.100 -0.004 0.000 1.182 18 Y CB -1.163 37.226 38.460 -0.119 0.000 0.979 18 Y HN 0.248 nan 8.280 nan 0.000 0.521 19 E N -0.631 119.704 120.200 0.224 0.000 2.051 19 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 19 E C 2.047 178.771 176.600 0.207 0.000 0.991 19 E CA 1.259 57.782 56.400 0.205 0.000 0.799 19 E CB -0.502 29.366 29.700 0.280 0.000 0.748 19 E HN 0.460 nan 8.360 nan 0.000 0.449 20 F N 2.069 122.115 119.950 0.159 0.000 2.126 20 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 20 F C 2.033 177.905 175.800 0.120 0.000 1.096 20 F CA 1.574 59.662 58.000 0.147 0.000 1.255 20 F CB 0.116 39.267 39.000 0.251 0.000 0.997 20 F HN -0.054 nan 8.300 nan 0.000 0.479 21 E N -0.058 120.184 120.200 0.071 0.000 2.150 21 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 21 E C 1.818 178.374 176.600 -0.073 0.000 0.985 21 E CA 1.100 57.483 56.400 -0.029 0.000 0.814 21 E CB -0.091 29.686 29.700 0.129 0.000 0.752 21 E HN 0.426 nan 8.360 nan 0.000 0.466 22 K N -0.608 119.782 120.400 -0.018 0.000 2.459 22 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 22 K C 0.904 177.469 176.600 -0.058 0.000 1.030 22 K CA 0.482 56.753 56.287 -0.028 0.000 1.026 22 K CB 0.566 33.072 32.500 0.009 0.000 0.809 22 K HN 0.211 nan 8.250 nan 0.000 0.504 23 G N 0.719 109.450 108.800 -0.114 0.000 2.160 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 23 G C 0.747 175.625 174.900 -0.036 0.000 1.008 23 G CA 0.275 45.298 45.100 -0.129 0.000 0.724 23 G HN 0.146 nan 8.290 nan 0.000 0.514 24 V N 0.337 120.259 119.914 0.013 0.000 2.594 24 V HA 0.057 4.177 4.120 -0.000 0.000 0.253 24 V C 1.593 177.728 176.094 0.067 0.000 1.069 24 V CA 2.472 64.803 62.300 0.053 0.000 1.082 24 V CB -0.563 31.316 31.823 0.094 0.000 0.680 24 V HN 0.956 nan 8.190 nan 0.000 0.469 25 R N -0.937 119.611 120.500 0.080 0.000 2.663 25 R HA 0.497 4.837 4.340 -0.000 0.000 0.267 25 R C -0.637 175.754 176.300 0.151 0.000 1.038 25 R CA -0.214 55.943 56.100 0.095 0.000 0.886 25 R CB 1.442 31.799 30.300 0.096 0.000 1.249 25 R HN 0.095 nan 8.270 nan 0.000 0.463 29 L N 3.768 124.685 121.223 -0.511 0.000 2.298 29 L HA 0.893 5.233 4.340 -0.000 0.000 0.284 29 L C 0.054 176.710 176.870 -0.357 0.000 1.013 29 L CA -0.265 54.251 54.840 -0.540 0.000 0.824 29 L CB 1.280 43.019 42.059 -0.533 0.000 1.221 29 L HN 0.965 nan 8.230 nan 0.000 0.418 30 A N 3.406 126.106 122.820 -0.201 0.000 2.330 30 A HA 0.727 5.047 4.320 -0.000 0.000 0.327 30 A C -0.372 177.168 177.584 -0.072 0.000 1.155 30 A CA -0.393 51.660 52.037 0.028 0.000 0.803 30 A CB 1.270 20.516 19.000 0.410 0.000 1.208 30 A HN 0.668 nan 8.150 nan 0.000 0.477 31 T N 3.145 117.668 114.554 -0.052 0.000 2.770 31 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 31 T C -0.506 174.158 174.700 -0.061 0.000 0.988 31 T CA 0.025 62.077 62.100 -0.080 0.000 0.957 31 T CB 0.153 68.976 68.868 -0.076 0.000 0.930 31 T HN 0.469 nan 8.240 nan 0.000 0.443 32 L N 1.959 123.128 121.223 -0.090 0.000 2.371 32 L HA 0.771 5.111 4.340 -0.000 0.000 0.262 32 L C 0.379 177.193 176.870 -0.093 0.000 1.006 32 L CA -1.443 53.333 54.840 -0.107 0.000 0.818 32 L CB 1.723 43.670 42.059 -0.187 0.000 1.354 32 L HN 0.667 nan 8.230 nan 0.000 0.415 33 A N 0.955 123.724 122.820 -0.084 0.000 2.483 33 A HA 0.137 4.457 4.320 -0.000 0.000 0.238 33 A C 0.778 178.315 177.584 -0.079 0.000 1.070 33 A CA -0.171 51.824 52.037 -0.070 0.000 0.770 33 A CB 0.041 19.003 19.000 -0.062 0.000 1.008 33 A HN 0.859 nan 8.150 nan 0.000 0.497 34 N N 1.045 119.707 118.700 -0.063 0.000 2.223 34 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 34 N C 0.678 176.153 175.510 -0.059 0.000 1.016 34 N CA 1.507 54.521 53.050 -0.060 0.000 0.863 34 N CB -0.131 38.329 38.487 -0.045 0.000 0.983 34 N HN 0.689 nan 8.380 nan 0.000 0.429 35 D N 0.514 120.881 120.400 -0.055 0.000 2.310 35 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 35 D C 0.585 176.849 176.300 -0.059 0.000 0.965 35 D CA 0.767 54.737 54.000 -0.049 0.000 0.879 35 D CB -0.041 40.731 40.800 -0.046 0.000 0.921 35 D HN 0.218 nan 8.370 nan 0.000 0.510 36 D N -0.199 120.151 120.400 -0.082 0.000 2.354 36 D HA 0.020 4.660 4.640 -0.000 0.000 0.209 36 D C 2.122 178.349 176.300 -0.122 0.000 1.015 36 D CA -0.171 53.767 54.000 -0.103 0.000 0.867 36 D CB 0.369 41.086 40.800 -0.138 0.000 0.933 36 D HN 0.111 nan 8.370 nan 0.000 0.520 37 I N 1.576 122.070 120.570 -0.126 0.000 2.179 37 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 37 I C -0.635 175.404 176.117 -0.132 0.000 1.088 37 I CA 1.255 62.460 61.300 -0.158 0.000 1.357 37 I CB -2.123 35.805 38.000 -0.120 0.000 1.051 37 I HN -0.017 nan 8.210 nan 0.000 0.409 38 P HA -0.224 nan 4.420 nan 0.000 0.215 38 P C 1.915 179.192 177.300 -0.037 0.000 1.157 38 P CA 1.523 64.598 63.100 -0.042 0.000 0.874 38 P CB -0.248 31.448 31.700 -0.007 0.000 0.790 39 Y N 0.692 120.920 120.300 -0.119 0.000 2.097 39 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 39 Y C 2.458 178.274 175.900 -0.141 0.000 1.152 39 Y CA 1.996 60.032 58.100 -0.106 0.000 1.136 39 Y CB -1.038 37.365 38.460 -0.096 0.000 0.975 39 Y HN -0.123 nan 8.280 nan 0.000 0.498 40 A N 0.146 122.884 122.820 -0.137 0.000 1.908 40 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 40 A C 2.071 179.488 177.584 -0.278 0.000 1.181 40 A CA 2.063 53.880 52.037 -0.367 0.000 0.627 40 A CB -0.735 17.707 19.000 -0.930 0.000 0.818 40 A HN 0.658 nan 8.150 nan 0.000 0.445 41 E N -0.515 119.478 120.200 -0.345 0.000 2.106 41 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 41 E C 1.998 178.437 176.600 -0.267 0.000 0.984 41 E CA 1.192 57.317 56.400 -0.459 0.000 0.806 41 E CB -0.170 29.306 29.700 -0.373 0.000 0.750 41 E HN 0.744 nan 8.360 nan 0.000 0.458 42 E N 0.556 120.627 120.200 -0.216 0.000 2.085 42 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 42 E C 2.153 178.625 176.600 -0.214 0.000 0.994 42 E CA 0.831 57.116 56.400 -0.193 0.000 0.801 42 E CB 0.105 29.666 29.700 -0.231 0.000 0.743 42 E HN 0.063 nan 8.360 nan 0.000 0.453 43 R N 0.159 120.486 120.500 -0.288 0.000 2.083 43 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 43 R C 2.265 178.471 176.300 -0.157 0.000 1.137 43 R CA 0.891 56.860 56.100 -0.220 0.000 0.951 43 R CB -0.718 29.493 30.300 -0.149 0.000 0.851 43 R HN 0.188 nan 8.270 nan 0.000 0.434 44 L N 0.980 122.099 121.223 -0.175 0.000 2.027 44 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 44 L C 2.512 179.370 176.870 -0.020 0.000 1.074 44 L CA 1.569 56.308 54.840 -0.168 0.000 0.745 44 L CB -0.880 41.023 42.059 -0.261 0.000 0.898 44 L HN 0.110 nan 8.230 nan 0.000 0.433 45 R N -1.339 119.171 120.500 0.017 0.000 2.091 45 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 45 R C 2.471 178.788 176.300 0.029 0.000 1.136 45 R CA 1.524 57.672 56.100 0.080 0.000 0.959 45 R CB -0.567 29.785 30.300 0.086 0.000 0.856 45 R HN 0.290 nan 8.270 nan 0.000 0.437 46 S N 0.500 116.191 115.700 -0.015 0.000 2.382 46 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 46 S C 1.658 176.260 174.600 0.003 0.000 1.027 46 S CA 1.148 59.339 58.200 -0.015 0.000 0.991 46 S CB 0.045 63.217 63.200 -0.045 0.000 0.823 46 S HN 0.294 nan 8.310 nan 0.000 0.469 47 R N 0.185 120.686 120.500 0.002 0.000 2.317 47 R HA 0.243 4.583 4.340 -0.000 0.000 0.208 47 R C -0.076 176.262 176.300 0.063 0.000 0.914 47 R CA 0.136 56.254 56.100 0.029 0.000 1.060 47 R CB -0.011 30.301 30.300 0.020 0.000 1.015 47 R HN 0.450 nan 8.270 nan 0.000 0.498 48 Q N 0.515 120.352 119.800 0.061 0.000 2.452 48 Q HA -0.174 4.166 4.340 -0.000 0.000 0.318 48 Q C -0.977 175.094 176.000 0.118 0.000 1.386 48 Q CA 0.550 56.403 55.803 0.083 0.000 0.872 48 Q CB -1.504 27.276 28.738 0.071 0.000 1.151 48 Q HN 0.426 nan 8.270 nan 0.000 0.417 49 I N 1.048 121.683 120.570 0.108 0.000 2.330 49 I HA 0.313 4.482 4.170 -0.000 0.000 0.289 49 I C -1.979 174.223 176.117 0.141 0.000 1.001 49 I CA -2.456 58.904 61.300 0.101 0.000 1.193 49 I CB 1.137 39.120 38.000 -0.030 0.000 1.345 49 I HN -0.090 nan 8.210 nan 0.000 0.461 50 P HA 0.071 nan 4.420 nan 0.000 0.266 50 P C -1.416 176.003 177.300 0.198 0.000 1.195 50 P CA 0.336 63.483 63.100 0.079 0.000 0.768 50 P CB 0.224 31.947 31.700 0.038 0.000 0.838 51 Y N 0.534 120.904 120.300 0.116 0.000 2.655 51 Y HA 0.792 5.342 4.550 -0.000 0.000 0.336 51 Y C -1.822 174.244 175.900 0.278 0.000 1.154 51 Y CA -1.653 56.572 58.100 0.209 0.000 1.055 51 Y CB 1.202 39.782 38.460 0.200 0.000 1.295 51 Y HN 0.228 nan 8.280 nan 0.000 0.465 52 F N 1.898 122.026 119.950 0.296 0.000 2.617 52 F HA 0.855 5.382 4.527 -0.000 0.000 0.325 52 F C -1.247 174.751 175.800 0.331 0.000 1.179 52 F CA -1.404 56.704 58.000 0.181 0.000 0.965 52 F CB 1.285 40.307 39.000 0.037 0.000 1.232 52 F HN 0.959 nan 8.300 nan 0.000 0.461 53 A N 5.911 128.695 122.820 -0.059 0.000 2.301 53 A HA 0.730 5.050 4.320 -0.000 0.000 0.312 53 A C -0.907 176.413 177.584 -0.439 0.000 1.182 53 A CA -0.331 51.628 52.037 -0.131 0.000 0.826 53 A CB 0.979 19.992 19.000 0.022 0.000 1.134 53 A HN 0.881 nan 8.150 nan 0.000 0.501 54 Q N 2.122 121.756 119.800 -0.278 0.000 2.534 54 Q HA 0.711 5.051 4.340 -0.000 0.000 0.290 54 Q C -3.084 172.859 176.000 -0.095 0.000 0.991 54 Q CA -1.855 53.809 55.803 -0.233 0.000 0.783 54 Q CB 2.326 30.853 28.738 -0.352 0.000 1.470 54 Q HN 0.411 nan 8.270 nan 0.000 0.406 55 P HA 0.256 nan 4.420 nan 0.000 0.286 55 P C -0.705 176.585 177.300 -0.018 0.000 1.293 55 P CA -0.094 62.984 63.100 -0.036 0.000 0.770 55 P CB 0.713 32.399 31.700 -0.024 0.000 1.206 56 T N -0.657 113.888 114.554 -0.014 0.000 2.923 56 T HA 0.325 4.675 4.350 -0.000 0.000 0.311 56 T C -1.968 172.731 174.700 -0.002 0.000 1.183 56 T CA -0.747 61.348 62.100 -0.008 0.000 1.020 56 T CB 1.150 70.004 68.868 -0.024 0.000 1.165 56 T HN 0.163 nan 8.240 nan 0.000 0.482 57 P HA -0.026 nan 4.420 nan 0.000 0.218 57 P C 0.466 177.766 177.300 -0.001 0.000 1.146 57 P CA 1.157 64.260 63.100 0.006 0.000 0.813 57 P CB 0.107 31.813 31.700 0.010 0.000 0.778 58 N N -1.707 116.989 118.700 -0.006 0.000 2.321 58 N HA 0.053 4.793 4.740 -0.000 0.000 0.242 58 N C 0.219 175.721 175.510 -0.014 0.000 1.141 58 N CA 0.576 53.620 53.050 -0.009 0.000 0.864 58 N CB 0.092 38.573 38.487 -0.010 0.000 1.100 58 N HN 0.050 nan 8.380 nan 0.000 0.510 59 T N -1.279 113.267 114.554 -0.013 0.000 12.320 59 T HA -0.377 3.973 4.350 -0.000 0.000 0.419 59 T C 0.968 175.656 174.700 -0.020 0.000 1.443 59 T CA 1.516 63.607 62.100 -0.014 0.000 2.389 59 T CB -0.890 67.972 68.868 -0.010 0.000 2.854 59 T HN 0.408 nan 8.240 nan 0.000 0.830 60 E N 1.994 122.181 120.200 -0.022 0.000 2.445 60 E HA 0.160 4.510 4.350 -0.000 0.000 0.189 60 E C 0.656 177.235 176.600 -0.034 0.000 1.069 60 E CA -0.076 56.308 56.400 -0.026 0.000 0.871 60 E CB 0.207 29.892 29.700 -0.024 0.000 0.991 60 E HN 0.471 nan 8.360 nan 0.000 0.481 61 R N -0.200 120.279 120.500 -0.036 0.000 2.807 61 R HA 0.452 4.792 4.340 -0.000 0.000 0.276 61 R C -0.591 175.677 176.300 -0.052 0.000 0.979 61 R CA -0.484 55.589 56.100 -0.046 0.000 0.928 61 R CB 2.243 32.517 30.300 -0.043 0.000 1.191 61 R HN -0.143 nan 8.270 nan 0.000 0.471 62 T N 1.431 115.944 114.554 -0.069 0.000 2.881 62 T HA 0.295 4.644 4.350 -0.000 0.000 0.290 62 T C -0.626 174.014 174.700 -0.099 0.000 1.000 62 T CA -0.790 61.264 62.100 -0.077 0.000 0.978 62 T CB 1.315 70.136 68.868 -0.078 0.000 0.997 62 T HN 0.304 nan 8.240 nan 0.000 0.443 63 N N 2.426 121.061 118.700 -0.108 0.000 2.444 63 N HA 0.395 5.135 4.740 -0.000 0.000 0.271 63 N C -1.021 174.387 175.510 -0.170 0.000 1.069 63 N CA -0.542 52.394 53.050 -0.191 0.000 0.965 63 N CB 0.976 39.338 38.487 -0.208 0.000 1.092 63 N HN 0.367 nan 8.380 nan 0.000 0.476 64 L N 4.549 125.663 121.223 -0.182 0.000 2.324 64 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 64 L C -1.356 175.521 176.870 0.011 0.000 1.012 64 L CA -0.504 54.338 54.840 0.005 0.000 0.859 64 L CB -0.025 42.061 42.059 0.046 0.000 1.224 64 L HN 0.278 nan 8.230 nan 0.000 0.429 65 F N 5.713 125.738 119.950 0.125 0.000 2.384 65 F HA 0.608 5.135 4.527 -0.000 0.000 0.338 65 F C 0.126 176.055 175.800 0.216 0.000 1.103 65 F CA -0.086 57.958 58.000 0.073 0.000 1.157 65 F CB 0.945 40.002 39.000 0.096 0.000 1.167 65 F HN 0.432 nan 8.300 nan 0.000 0.529 66 F N -0.189 119.850 119.950 0.147 0.000 2.645 66 F HA 0.980 5.507 4.527 -0.000 0.000 0.310 66 F C -0.310 175.349 175.800 -0.235 0.000 1.102 66 F CA -1.056 56.945 58.000 0.001 0.000 0.952 66 F CB 1.646 40.626 39.000 -0.034 0.000 1.326 66 F HN 0.788 nan 8.300 nan 0.000 0.456 67 G N -0.601 108.052 108.800 -0.246 0.000 2.351 67 G HA2 0.341 4.301 3.960 -0.000 0.000 0.279 67 G HA3 0.341 4.301 3.960 -0.000 0.000 0.279 67 G C -1.012 173.804 174.900 -0.140 0.000 1.297 67 G CA -0.465 44.289 45.100 -0.577 0.000 0.886 67 G HN 1.655 nan 8.290 nan 0.000 0.493 68 C N 0.772 120.230 119.300 0.263 0.000 2.634 68 C HA 0.440 4.900 4.460 -0.000 0.000 0.417 68 C C 2.310 177.368 174.990 0.112 0.000 1.334 68 C CA 0.513 59.695 59.018 0.274 0.000 1.829 68 C CB 0.287 28.172 27.740 0.243 0.000 2.665 68 C HN 1.154 nan 8.230 nan 0.000 0.614 69 K N 1.446 121.901 120.400 0.092 0.000 2.160 69 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 69 K C 1.349 177.952 176.600 0.004 0.000 1.047 69 K CA 2.457 58.762 56.287 0.031 0.000 0.930 69 K CB -0.283 32.233 32.500 0.027 0.000 0.720 69 K HN 0.823 nan 8.250 nan 0.000 0.450 70 E N 1.147 121.363 120.200 0.025 0.000 2.038 70 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 70 E C 1.129 177.725 176.600 -0.007 0.000 1.000 70 E CA 1.338 57.745 56.400 0.010 0.000 0.803 70 E CB -0.272 29.444 29.700 0.028 0.000 0.750 70 E HN 0.346 nan 8.360 nan 0.000 0.448 74 A N 2.197 124.943 122.820 -0.124 0.000 1.892 74 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 74 A C 2.213 179.675 177.584 -0.203 0.000 1.188 74 A CA 2.168 54.178 52.037 -0.045 0.000 0.631 74 A CB -1.081 17.955 19.000 0.060 0.000 0.822 74 A HN 0.432 nan 8.150 nan 0.000 0.447 75 I N -4.112 116.200 120.570 -0.430 0.000 2.394 75 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 75 I C 2.179 177.824 176.117 -0.788 0.000 1.136 75 I CA 1.399 62.199 61.300 -0.834 0.000 1.425 75 I CB -0.464 37.044 38.000 -0.821 0.000 1.079 75 I HN 0.095 nan 8.210 nan 0.000 0.425 76 R N 0.975 121.005 120.500 -0.784 0.000 2.293 76 R HA 0.007 4.347 4.340 -0.000 0.000 0.219 76 R C 2.074 178.134 176.300 -0.401 0.000 1.091 76 R CA 0.952 56.547 56.100 -0.842 0.000 1.004 76 R CB -0.238 29.549 30.300 -0.854 0.000 0.865 76 R HN 0.514 nan 8.270 nan 0.000 0.469 77 L N -0.402 120.650 121.223 -0.284 0.000 2.354 77 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 77 L C 1.250 178.145 176.870 0.041 0.000 1.091 77 L CA 0.615 55.406 54.840 -0.081 0.000 0.828 77 L CB 0.205 42.270 42.059 0.010 0.000 0.973 77 L HN 0.105 nan 8.230 nan 0.000 0.461 78 F N -5.031 114.864 119.950 -0.091 0.000 2.831 78 F HA 0.350 4.877 4.527 -0.000 0.000 0.334 78 F C 0.992 176.777 175.800 -0.025 0.000 1.071 78 F CA -0.133 57.839 58.000 -0.047 0.000 1.172 78 F CB -0.398 38.581 39.000 -0.035 0.000 1.054 78 F HN -0.293 nan 8.300 nan 0.000 0.572 79 V N -0.125 119.565 119.914 -0.373 0.000 3.431 79 V HA 0.121 4.241 4.120 -0.000 0.000 0.253 79 V C 0.983 177.077 176.094 0.001 0.000 1.184 79 V CA 0.438 62.617 62.300 -0.202 0.000 1.104 79 V CB -0.392 31.189 31.823 -0.403 0.000 0.799 79 V HN 0.247 nan 8.190 nan 0.000 0.462 80 S N 1.364 117.086 115.700 0.038 0.000 2.563 80 S HA 0.331 4.801 4.470 -0.000 0.000 0.294 80 S C 1.454 176.109 174.600 0.093 0.000 1.279 80 S CA 0.776 59.072 58.200 0.161 0.000 1.069 80 S CB 0.219 63.496 63.200 0.129 0.000 0.828 80 S HN 0.968 nan 8.310 nan 0.000 0.497 81 G N 3.029 111.881 108.800 0.087 0.000 2.168 81 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 81 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 81 G C 0.011 174.944 174.900 0.054 0.000 0.977 81 G CA 0.274 45.409 45.100 0.058 0.000 0.659 81 G HN 0.675 nan 8.290 nan 0.000 0.533 82 R N -0.009 120.529 120.500 0.063 0.000 2.670 82 R HA 0.599 4.939 4.340 -0.000 0.000 0.289 82 R C 0.142 176.488 176.300 0.075 0.000 0.965 82 R CA -0.085 56.056 56.100 0.068 0.000 0.899 82 R CB 1.714 32.063 30.300 0.081 0.000 1.173 82 R HN 0.222 nan 8.270 nan 0.000 0.456 83 S N 1.919 117.662 115.700 0.071 0.000 2.564 83 S HA 0.084 4.554 4.470 -0.000 0.000 0.278 83 S C 1.431 176.091 174.600 0.100 0.000 1.333 83 S CA -0.487 57.759 58.200 0.076 0.000 1.048 83 S CB 0.498 63.734 63.200 0.059 0.000 0.900 83 S HN 0.600 nan 8.310 nan 0.000 0.505 84 L N 3.870 125.163 121.223 0.116 0.000 2.353 84 L HA -0.066 4.274 4.340 -0.000 0.000 0.220 84 L C 1.606 178.547 176.870 0.119 0.000 1.133 84 L CA 0.688 55.612 54.840 0.141 0.000 0.798 84 L CB -0.379 41.776 42.059 0.159 0.000 0.922 84 L HN 0.636 nan 8.230 nan 0.000 0.445 85 N N -0.997 117.757 118.700 0.091 0.000 2.398 85 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 85 N C 1.570 177.122 175.510 0.071 0.000 1.122 85 N CA 0.894 53.989 53.050 0.076 0.000 0.866 85 N CB 0.322 38.843 38.487 0.057 0.000 0.970 85 N HN 0.308 nan 8.380 nan 0.000 0.462 86 S N -0.700 115.048 115.700 0.080 0.000 2.540 86 S HA 0.240 4.710 4.470 -0.000 0.000 0.218 86 S C 0.616 175.266 174.600 0.083 0.000 0.977 86 S CA -0.490 57.752 58.200 0.071 0.000 0.918 86 S CB -0.002 63.238 63.200 0.067 0.000 0.806 86 S HN 0.041 nan 8.310 nan 0.000 0.496 87 L N 3.048 124.334 121.223 0.105 0.000 2.436 87 L HA 0.347 4.687 4.340 -0.000 0.000 0.265 87 L C 1.235 178.157 176.870 0.086 0.000 1.168 87 L CA -0.573 54.339 54.840 0.120 0.000 0.815 87 L CB 0.612 42.776 42.059 0.176 0.000 1.109 87 L HN 0.287 nan 8.230 nan 0.000 0.462 88 T N -1.167 113.426 114.554 0.065 0.000 2.748 88 T HA 0.118 4.468 4.350 -0.000 0.000 0.304 88 T C -1.854 172.893 174.700 0.079 0.000 1.041 88 T CA -1.302 60.827 62.100 0.049 0.000 1.033 88 T CB 0.795 69.678 68.868 0.025 0.000 0.995 88 T HN 0.384 nan 8.240 nan 0.000 0.536 89 P HA -0.016 nan 4.420 nan 0.000 0.218 89 P C 1.193 178.692 177.300 0.332 0.000 1.149 89 P CA 0.939 64.118 63.100 0.132 0.000 0.817 89 P CB 0.065 31.715 31.700 -0.084 0.000 0.785 90 E N -0.157 120.203 120.200 0.267 0.000 2.028 90 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 90 E C 1.983 178.620 176.600 0.061 0.000 0.984 90 E CA 1.056 57.561 56.400 0.175 0.000 0.800 90 E CB -0.776 28.950 29.700 0.044 0.000 0.758 90 E HN 0.335 nan 8.360 nan 0.000 0.448 91 E N 0.470 120.650 120.200 -0.032 0.000 2.097 91 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 91 E C 1.646 178.297 176.600 0.084 0.000 1.000 91 E CA 1.474 57.787 56.400 -0.145 0.000 0.804 91 E CB -0.131 29.497 29.700 -0.118 0.000 0.740 91 E HN 0.221 nan 8.360 nan 0.000 0.454 92 D N -0.546 119.953 120.400 0.166 0.000 2.117 92 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 92 D C 1.505 177.947 176.300 0.235 0.000 0.987 92 D CA 0.763 54.888 54.000 0.208 0.000 0.829 92 D CB -0.064 40.853 40.800 0.196 0.000 0.961 92 D HN 0.060 nan 8.370 nan 0.000 0.460 93 F N 0.685 120.703 119.950 0.114 0.000 2.102 93 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 93 F C 1.911 177.732 175.800 0.036 0.000 1.105 93 F CA 1.147 59.196 58.000 0.081 0.000 1.239 93 F CB -0.286 38.726 39.000 0.020 0.000 0.991 93 F HN -0.025 nan 8.300 nan 0.000 0.474 94 I N -0.226 120.550 120.570 0.343 0.000 2.179 94 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 94 I C 2.401 178.626 176.117 0.180 0.000 1.088 94 I CA 0.887 62.319 61.300 0.220 0.000 1.357 94 I CB -0.509 37.506 38.000 0.024 0.000 1.051 94 I HN 0.117 nan 8.210 nan 0.000 0.409 95 I N 0.992 121.692 120.570 0.217 0.000 2.163 95 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 95 I C 2.687 178.778 176.117 -0.043 0.000 1.085 95 I CA 2.047 63.447 61.300 0.166 0.000 1.347 95 I CB -1.877 36.259 38.000 0.226 0.000 1.044 95 I HN 0.276 nan 8.210 nan 0.000 0.408 96 G N 0.475 109.233 108.800 -0.071 0.000 2.446 96 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 96 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 96 G C 1.097 175.789 174.900 -0.347 0.000 1.168 96 G CA 0.774 45.692 45.100 -0.303 0.000 0.771 96 G HN 0.550 nan 8.290 nan 0.000 0.551 100 G N -0.416 108.292 108.800 -0.154 0.000 2.144 100 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 100 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 100 G C -0.158 174.837 174.900 0.158 0.000 0.988 100 G CA -0.258 44.855 45.100 0.022 0.000 0.659 100 G HN 0.088 nan 8.290 nan 0.000 0.522 101 Y N 1.126 121.410 120.300 -0.026 0.000 2.411 101 Y HA 0.427 4.977 4.550 -0.000 0.000 0.333 101 Y C 0.956 176.816 175.900 -0.066 0.000 1.186 101 Y CA -1.311 56.761 58.100 -0.047 0.000 1.381 101 Y CB 0.342 38.757 38.460 -0.075 0.000 1.273 101 Y HN 0.321 nan 8.280 nan 0.000 0.546 102 D N 2.220 122.682 120.400 0.103 0.000 2.493 102 D HA -0.018 4.622 4.640 -0.000 0.000 0.240 102 D C 0.979 177.274 176.300 -0.009 0.000 1.142 102 D CA 0.007 54.029 54.000 0.035 0.000 0.872 102 D CB 0.626 41.436 40.800 0.016 0.000 1.173 102 D HN 0.309 nan 8.370 nan 0.000 0.467 103 I N 3.380 123.946 120.570 -0.006 0.000 2.394 103 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 103 I C 2.167 178.286 176.117 0.003 0.000 1.136 103 I CA 0.545 61.827 61.300 -0.030 0.000 1.425 103 I CB -1.202 36.841 38.000 0.071 0.000 1.079 103 I HN 0.619 nan 8.210 nan 0.000 0.425 104 C N 0.373 119.689 119.300 0.027 0.000 2.440 104 C HA -0.094 4.366 4.460 -0.000 0.000 0.278 104 C C 2.976 177.981 174.990 0.026 0.000 1.295 104 C CA 0.339 59.382 59.018 0.042 0.000 1.738 104 C CB -0.941 26.822 27.740 0.037 0.000 1.987 104 C HN 0.466 nan 8.230 nan 0.000 0.492 105 R N 0.721 121.219 120.500 -0.004 0.000 2.081 105 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 105 R C 2.222 178.503 176.300 -0.032 0.000 1.131 105 R CA 1.523 57.612 56.100 -0.018 0.000 0.960 105 R CB -0.329 29.946 30.300 -0.041 0.000 0.856 105 R HN 0.507 nan 8.270 nan 0.000 0.436 106 Q N 0.143 119.872 119.800 -0.119 0.000 2.124 106 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 106 Q C 2.354 178.335 176.000 -0.031 0.000 0.977 106 Q CA 1.427 57.060 55.803 -0.283 0.000 0.850 106 Q CB -0.727 27.450 28.738 -0.935 0.000 0.901 106 Q HN 0.440 nan 8.270 nan 0.000 0.429 107 C N 0.819 120.198 119.300 0.132 0.000 2.432 107 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 107 C C 2.672 177.814 174.990 0.253 0.000 1.249 107 C CA 0.920 60.128 59.018 0.316 0.000 1.725 107 C CB -0.824 27.054 27.740 0.230 0.000 2.028 107 C HN 0.616 nan 8.230 nan 0.000 0.477 108 E N 0.497 120.784 120.200 0.146 0.000 2.051 108 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 108 E C 2.478 179.150 176.600 0.119 0.000 0.991 108 E CA 1.078 57.545 56.400 0.111 0.000 0.799 108 E CB -0.157 29.579 29.700 0.061 0.000 0.748 108 E HN 0.494 nan 8.360 nan 0.000 0.449 109 R N -0.507 120.059 120.500 0.111 0.000 2.091 109 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 109 R C 2.399 178.796 176.300 0.162 0.000 1.136 109 R CA 1.619 57.782 56.100 0.105 0.000 0.959 109 R CB -0.620 29.730 30.300 0.083 0.000 0.856 109 R HN 0.375 nan 8.270 nan 0.000 0.437 110 Y N 0.739 121.117 120.300 0.130 0.000 2.165 110 Y HA -0.332 4.218 4.550 -0.000 0.000 0.286 110 Y C 2.475 178.434 175.900 0.099 0.000 1.155 110 Y CA 1.516 59.714 58.100 0.164 0.000 1.164 110 Y CB -0.418 38.221 38.460 0.298 0.000 0.978 110 Y HN 0.060 nan 8.280 nan 0.000 0.513 111 C N 0.426 119.835 119.300 0.181 0.000 2.429 111 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 111 C C 2.717 177.698 174.990 -0.016 0.000 1.262 111 C CA 1.332 60.389 59.018 0.065 0.000 1.733 111 C CB -1.205 26.602 27.740 0.112 0.000 2.010 111 C HN 0.548 nan 8.230 nan 0.000 0.483 112 R N 0.423 120.928 120.500 0.009 0.000 2.083 112 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 112 R C 1.923 178.199 176.300 -0.040 0.000 1.137 112 R CA 1.196 57.292 56.100 -0.006 0.000 0.951 112 R CB -0.243 30.064 30.300 0.012 0.000 0.851 112 R HN 0.542 nan 8.270 nan 0.000 0.434 113 R N 0.429 120.892 120.500 -0.061 0.000 2.423 113 R HA 0.111 4.451 4.340 -0.000 0.000 0.248 113 R C -0.017 176.163 176.300 -0.200 0.000 1.019 113 R CA 0.169 56.214 56.100 -0.091 0.000 1.119 113 R CB 0.285 30.558 30.300 -0.045 0.000 1.176 113 R HN -0.069 nan 8.270 nan 0.000 0.526 114 K N 0.000 120.254 120.400 -0.244 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 114 K CA 0.000 56.116 56.287 -0.285 0.000 0.838 114 K CB 0.000 32.125 32.500 -0.624 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543