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 2xqd_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.022 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 3 I N 0.946 121.504 120.570 -0.020 0.000 2.404 3 I HA 0.649 4.819 4.170 -0.000 0.000 0.293 3 I C -0.029 176.082 176.117 -0.011 0.000 0.992 3 I CA -0.752 60.541 61.300 -0.012 0.000 1.149 3 I CB 1.936 39.930 38.000 -0.010 0.000 1.315 3 I HN 0.299 nan 8.210 nan 0.000 0.446 4 T N 1.537 116.087 114.554 -0.006 0.000 2.897 4 T HA 0.280 4.630 4.350 -0.000 0.000 0.294 4 T C 0.944 175.642 174.700 -0.004 0.000 1.004 4 T CA -0.674 61.423 62.100 -0.005 0.000 1.106 4 T CB 1.713 70.579 68.868 -0.003 0.000 0.949 4 T HN 0.648 nan 8.240 nan 0.000 0.520 5 K N 1.721 122.119 120.400 -0.005 0.000 2.090 5 K HA -0.238 4.082 4.320 -0.000 0.000 0.218 5 K C 2.169 178.768 176.600 -0.001 0.000 1.055 5 K CA 2.369 58.654 56.287 -0.004 0.000 0.941 5 K CB -0.454 32.044 32.500 -0.004 0.000 0.722 5 K HN 0.887 nan 8.250 nan 0.000 0.458 6 E N -0.387 119.812 120.200 -0.001 0.000 2.072 6 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 6 E C 2.049 178.651 176.600 0.003 0.000 0.985 6 E CA 1.069 57.469 56.400 0.001 0.000 0.801 6 E CB -0.141 29.559 29.700 0.000 0.000 0.750 6 E HN 0.435 nan 8.360 nan 0.000 0.452 7 E N 1.180 121.382 120.200 0.003 0.000 2.268 7 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 7 E C 2.001 178.608 176.600 0.010 0.000 0.995 7 E CA 0.740 57.143 56.400 0.006 0.000 0.836 7 E CB 0.166 29.869 29.700 0.005 0.000 0.763 7 E HN 0.074 nan 8.360 nan 0.000 0.491 8 K N -0.116 120.288 120.400 0.007 0.000 2.067 8 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 8 K C 2.164 178.772 176.600 0.015 0.000 1.048 8 K CA 0.555 56.848 56.287 0.010 0.000 0.954 8 K CB 0.151 32.652 32.500 0.002 0.000 0.737 8 K HN -0.024 nan 8.250 nan 0.000 0.444 9 Q N 1.216 121.021 119.800 0.008 0.000 2.248 9 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 9 Q C 1.852 177.859 176.000 0.012 0.000 0.984 9 Q CA 1.481 57.289 55.803 0.007 0.000 0.875 9 Q CB -0.102 28.637 28.738 0.003 0.000 0.910 9 Q HN 0.188 nan 8.270 nan 0.000 0.433 10 K N 0.233 120.641 120.400 0.013 0.000 2.026 10 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 10 K C 1.955 178.572 176.600 0.029 0.000 1.048 10 K CA 1.361 57.656 56.287 0.012 0.000 0.929 10 K CB -0.341 32.165 32.500 0.011 0.000 0.713 10 K HN 0.019 nan 8.250 nan 0.000 0.439 11 V N 1.369 121.317 119.914 0.057 0.000 2.261 11 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 11 V C 2.340 178.531 176.094 0.160 0.000 1.047 11 V CA 2.106 64.482 62.300 0.127 0.000 1.015 11 V CB -0.515 31.385 31.823 0.128 0.000 0.642 11 V HN 0.313 nan 8.190 nan 0.000 0.446 12 I N 0.103 120.728 120.570 0.091 0.000 2.074 12 I HA -0.418 3.752 4.170 -0.000 0.000 0.238 12 I C 2.780 178.930 176.117 0.056 0.000 1.037 12 I CA 2.182 63.523 61.300 0.069 0.000 1.301 12 I CB -0.640 37.370 38.000 0.017 0.000 1.016 12 I HN 0.390 nan 8.210 nan 0.000 0.400 13 Q N -0.061 119.748 119.800 0.015 0.000 2.297 13 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 13 Q C 1.949 177.925 176.000 -0.039 0.000 0.981 13 Q CA 1.535 57.329 55.803 -0.015 0.000 0.876 13 Q CB -0.201 28.527 28.738 -0.017 0.000 0.921 13 Q HN 0.473 nan 8.270 nan 0.000 0.446 14 E N -0.033 120.136 120.200 -0.052 0.000 2.216 14 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 14 E C 0.791 177.193 176.600 -0.329 0.000 0.988 14 E CA 0.840 57.118 56.400 -0.202 0.000 0.834 14 E CB 0.130 29.670 29.700 -0.266 0.000 0.772 14 E HN 0.325 nan 8.360 nan 0.000 0.479 15 F N -0.071 119.855 119.950 -0.040 0.000 2.720 15 F HA 0.462 4.989 4.527 0.000 0.000 0.301 15 F C 1.006 176.768 175.800 -0.063 0.000 1.103 15 F CA -0.035 57.940 58.000 -0.042 0.000 1.291 15 F CB 0.195 39.173 39.000 -0.037 0.000 1.086 15 F HN -0.031 nan 8.300 nan 0.000 0.592 16 A N 0.792 123.646 122.820 0.057 0.000 2.536 16 A HA 0.080 4.400 4.320 -0.000 0.000 0.234 16 A C 1.379 178.916 177.584 -0.080 0.000 1.076 16 A CA -0.107 51.883 52.037 -0.078 0.000 0.769 16 A CB 0.397 19.302 19.000 -0.157 0.000 1.020 16 A HN 0.242 nan 8.150 nan 0.000 0.508 17 R N -0.204 120.194 120.500 -0.170 0.000 2.280 17 R HA 0.188 4.528 4.340 -0.000 0.000 0.195 17 R C -0.784 175.602 176.300 0.144 0.000 0.935 17 R CA 0.612 56.715 56.100 0.006 0.000 1.033 17 R CB -0.554 29.811 30.300 0.108 0.000 0.964 17 R HN 0.821 nan 8.270 nan 0.000 0.489 18 F N -2.650 117.317 119.950 0.029 0.000 2.714 18 F HA 0.425 4.952 4.527 -0.000 0.000 0.313 18 F C -3.209 172.603 175.800 0.020 0.000 1.104 18 F CA -3.201 54.810 58.000 0.020 0.000 1.005 18 F CB 0.364 39.375 39.000 0.019 0.000 1.268 18 F HN -0.282 nan 8.300 nan 0.000 0.449 19 P HA 0.329 nan 4.420 nan 0.000 0.261 19 P C 0.782 178.194 177.300 0.187 0.000 1.173 19 P CA 2.141 65.308 63.100 0.111 0.000 0.760 19 P CB 0.682 32.448 31.700 0.111 0.000 0.783 20 G N 2.152 110.981 108.800 0.048 0.000 2.213 20 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 20 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 20 G C 0.031 174.916 174.900 -0.026 0.000 0.992 20 G CA -0.063 45.090 45.100 0.088 0.000 0.632 20 G HN 0.665 nan 8.290 nan 0.000 0.511 21 D N 1.462 121.636 120.400 -0.377 0.000 2.336 21 D HA 0.546 5.186 4.640 -0.000 0.000 0.249 21 D C 1.622 177.759 176.300 -0.271 0.000 1.213 21 D CA 0.793 54.434 54.000 -0.597 0.000 0.870 21 D CB 0.889 40.839 40.800 -1.417 0.000 1.076 21 D HN 0.323 nan 8.370 nan 0.000 0.483 22 T N 0.468 114.940 114.554 -0.137 0.000 3.114 22 T HA 0.297 4.647 4.350 -0.000 0.000 0.240 22 T C 1.386 176.052 174.700 -0.057 0.000 0.983 22 T CA 0.278 62.333 62.100 -0.075 0.000 1.151 22 T CB -0.592 68.254 68.868 -0.037 0.000 0.974 22 T HN 0.298 nan 8.240 nan 0.000 0.442 23 G N 1.470 110.248 108.800 -0.038 0.000 2.447 23 G HA2 0.359 4.319 3.960 -0.000 0.000 0.269 23 G HA3 0.359 4.319 3.960 -0.000 0.000 0.269 23 G C -0.029 174.860 174.900 -0.020 0.000 1.455 23 G CA 0.546 45.635 45.100 -0.018 0.000 1.061 23 G HN 1.629 nan 8.290 nan 0.000 0.545 24 S N -2.796 112.909 115.700 0.008 0.000 2.834 24 S HA -0.121 4.349 4.470 -0.000 0.000 0.854 24 S C 1.227 175.845 174.600 0.029 0.000 0.853 24 S CA 1.079 59.298 58.200 0.033 0.000 1.494 24 S CB -1.833 61.383 63.200 0.026 0.000 1.072 24 S HN 2.617 nan 8.310 nan 0.000 0.310 25 T N 2.250 116.843 114.554 0.066 0.000 2.442 25 T HA -0.364 3.986 4.350 -0.000 0.000 0.237 25 T C 1.558 176.268 174.700 0.017 0.000 1.361 25 T CA 2.242 64.383 62.100 0.068 0.000 1.127 25 T CB -1.393 67.569 68.868 0.157 0.000 0.845 25 T HN 0.960 nan 8.240 nan 0.000 0.433 26 E N 0.892 121.112 120.200 0.033 0.000 2.240 26 E HA -0.225 4.125 4.350 -0.000 0.000 0.236 26 E C 2.381 178.932 176.600 -0.082 0.000 1.085 26 E CA 1.835 58.240 56.400 0.008 0.000 0.979 26 E CB -1.256 28.483 29.700 0.065 0.000 0.845 26 E HN 0.536 nan 8.360 nan 0.000 0.483 27 V N 1.440 121.331 119.914 -0.039 0.000 2.216 27 V HA -0.307 3.813 4.120 -0.000 0.000 0.243 27 V C 2.633 178.653 176.094 -0.123 0.000 1.044 27 V CA 2.294 64.557 62.300 -0.063 0.000 0.995 27 V CB -0.715 31.092 31.823 -0.026 0.000 0.633 27 V HN 0.328 nan 8.190 nan 0.000 0.446 28 Q N -0.573 119.184 119.800 -0.073 0.000 2.124 28 Q HA -0.302 4.038 4.340 -0.000 0.000 0.215 28 Q C 2.211 178.150 176.000 -0.102 0.000 1.015 28 Q CA 2.680 58.442 55.803 -0.068 0.000 0.890 28 Q CB -0.690 28.027 28.738 -0.036 0.000 0.966 28 Q HN 0.578 nan 8.270 nan 0.000 0.412 29 V N 0.721 120.561 119.914 -0.123 0.000 2.287 29 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 29 V C 2.284 178.244 176.094 -0.223 0.000 1.053 29 V CA 2.013 64.226 62.300 -0.146 0.000 1.027 29 V CB -1.116 30.623 31.823 -0.140 0.000 0.646 29 V HN 0.489 nan 8.190 nan 0.000 0.447 30 A N -0.604 121.979 122.820 -0.394 0.000 1.930 30 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 30 A C 2.141 179.598 177.584 -0.212 0.000 1.175 30 A CA 1.787 53.543 52.037 -0.469 0.000 0.627 30 A CB -0.553 17.818 19.000 -1.048 0.000 0.815 30 A HN 0.419 nan 8.150 nan 0.000 0.443 31 L N -0.095 121.034 121.223 -0.156 0.000 2.083 31 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 31 L C 2.358 179.188 176.870 -0.067 0.000 1.083 31 L CA 1.498 56.291 54.840 -0.077 0.000 0.752 31 L CB -0.507 41.517 42.059 -0.059 0.000 0.899 31 L HN 0.421 nan 8.230 nan 0.000 0.433 32 L N -1.958 119.218 121.223 -0.078 0.000 1.988 32 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 32 L C 2.294 179.129 176.870 -0.058 0.000 1.071 32 L CA 1.701 56.505 54.840 -0.060 0.000 0.744 32 L CB -1.358 40.667 42.059 -0.057 0.000 0.893 32 L HN 0.133 nan 8.230 nan 0.000 0.433 33 T N 0.794 115.302 114.554 -0.076 0.000 2.802 33 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 33 T C 1.803 176.478 174.700 -0.041 0.000 1.062 33 T CA 1.557 63.619 62.100 -0.063 0.000 1.133 33 T CB -0.301 68.513 68.868 -0.090 0.000 0.852 33 T HN 0.135 nan 8.240 nan 0.000 0.485 34 L N 0.827 122.025 121.223 -0.041 0.000 2.072 34 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 34 L C 2.433 179.292 176.870 -0.017 0.000 1.079 34 L CA 1.637 56.466 54.840 -0.018 0.000 0.752 34 L CB -0.248 41.804 42.059 -0.012 0.000 0.906 34 L HN 0.076 nan 8.230 nan 0.000 0.436 35 R N -0.610 119.874 120.500 -0.026 0.000 2.090 35 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 35 R C 2.295 178.581 176.300 -0.024 0.000 1.110 35 R CA 1.564 57.648 56.100 -0.027 0.000 0.973 35 R CB -0.436 29.844 30.300 -0.033 0.000 0.869 35 R HN 0.373 nan 8.270 nan 0.000 0.440 36 I N 1.419 121.973 120.570 -0.026 0.000 2.179 36 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 36 I C 1.793 177.904 176.117 -0.009 0.000 1.088 36 I CA 1.547 62.834 61.300 -0.023 0.000 1.357 36 I CB -0.440 37.543 38.000 -0.027 0.000 1.051 36 I HN 0.285 nan 8.210 nan 0.000 0.409 37 N N 0.113 118.810 118.700 -0.006 0.000 2.142 37 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 37 N C 2.023 177.543 175.510 0.016 0.000 1.023 37 N CA 0.598 53.651 53.050 0.006 0.000 0.852 37 N CB 0.017 38.507 38.487 0.006 0.000 0.998 37 N HN 0.194 nan 8.380 nan 0.000 0.424 38 R N 1.408 121.914 120.500 0.010 0.000 2.091 38 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 38 R C 2.217 178.536 176.300 0.032 0.000 1.136 38 R CA 0.780 56.889 56.100 0.015 0.000 0.959 38 R CB -0.960 29.338 30.300 -0.003 0.000 0.856 38 R HN 0.348 nan 8.270 nan 0.000 0.437 39 L N 0.204 121.440 121.223 0.022 0.000 2.027 39 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 39 L C 2.440 179.365 176.870 0.091 0.000 1.074 39 L CA 1.519 56.388 54.840 0.048 0.000 0.745 39 L CB -0.435 41.630 42.059 0.010 0.000 0.898 39 L HN 0.183 nan 8.230 nan 0.000 0.433 40 S N -0.461 115.269 115.700 0.051 0.000 2.402 40 S HA -0.288 4.182 4.470 -0.000 0.000 0.233 40 S C 1.805 176.445 174.600 0.067 0.000 1.030 40 S CA 1.925 60.155 58.200 0.051 0.000 1.003 40 S CB -0.189 63.028 63.200 0.029 0.000 0.813 40 S HN 0.482 nan 8.310 nan 0.000 0.477 41 E N 0.157 120.400 120.200 0.072 0.000 2.072 41 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 41 E C 1.803 178.472 176.600 0.115 0.000 0.985 41 E CA 1.607 58.052 56.400 0.076 0.000 0.801 41 E CB -0.478 29.262 29.700 0.066 0.000 0.750 41 E HN 0.825 nan 8.360 nan 0.000 0.452 42 H N 0.100 119.191 119.070 0.035 0.000 2.293 42 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 42 H C 1.816 177.212 175.328 0.113 0.000 1.082 42 H CA 1.982 58.057 56.048 0.045 0.000 1.308 42 H CB -0.383 29.351 29.762 -0.047 0.000 1.375 42 H HN 0.152 nan 8.280 nan 0.000 0.495 43 L N 0.138 121.361 121.223 -0.000 0.000 2.349 43 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 43 L C 2.527 179.380 176.870 -0.028 0.000 1.130 43 L CA 1.359 56.172 54.840 -0.045 0.000 0.791 43 L CB -0.431 41.686 42.059 0.097 0.000 0.918 43 L HN 0.351 nan 8.230 nan 0.000 0.444 44 K N -0.150 120.252 120.400 0.002 0.000 2.057 44 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 44 K C 1.969 178.548 176.600 -0.035 0.000 1.050 44 K CA 0.977 57.263 56.287 -0.002 0.000 0.935 44 K CB 0.148 32.658 32.500 0.016 0.000 0.715 44 K HN 0.068 nan 8.250 nan 0.000 0.439 45 V N 0.225 120.122 119.914 -0.029 0.000 2.719 45 V HA -0.117 4.003 4.120 -0.000 0.000 0.252 45 V C 0.122 176.033 176.094 -0.305 0.000 1.065 45 V CA 1.185 63.416 62.300 -0.114 0.000 1.086 45 V CB -0.424 31.371 31.823 -0.046 0.000 0.700 45 V HN 0.269 nan 8.190 nan 0.000 0.467 46 H N -0.150 118.750 119.070 -0.282 0.000 2.410 46 H HA 0.322 4.878 4.556 -0.000 0.000 0.232 46 H C 1.105 176.289 175.328 -0.241 0.000 1.535 46 H CA -0.401 55.467 56.048 -0.300 0.000 1.310 46 H CB 0.185 29.630 29.762 -0.529 0.000 1.518 46 H HN 0.214 nan 8.280 nan 0.000 0.545 47 K N 0.699 121.032 120.400 -0.113 0.000 2.147 47 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 47 K C 1.190 177.641 176.600 -0.249 0.000 1.049 47 K CA 0.814 57.025 56.287 -0.127 0.000 0.936 47 K CB 0.238 32.685 32.500 -0.088 0.000 0.722 47 K HN 0.130 nan 8.250 nan 0.000 0.446 48 K N 1.257 121.529 120.400 -0.213 0.000 2.525 48 K HA -0.033 4.287 4.320 -0.000 0.000 0.192 48 K C 0.309 176.702 176.600 -0.345 0.000 1.029 48 K CA 0.447 56.560 56.287 -0.290 0.000 1.029 48 K CB -0.153 32.303 32.500 -0.074 0.000 0.814 48 K HN 0.088 nan 8.250 nan 0.000 0.503 49 D N 1.161 121.432 120.400 -0.214 0.000 2.558 49 D HA -0.019 4.621 4.640 -0.000 0.000 0.221 49 D C 0.760 177.043 176.300 -0.028 0.000 1.143 49 D CA 0.018 54.002 54.000 -0.026 0.000 1.010 49 D CB 0.012 40.869 40.800 0.096 0.000 1.068 49 D HN 0.142 nan 8.370 nan 0.000 0.511 50 H N 1.201 120.376 119.070 0.175 0.000 2.428 50 H HA -0.076 4.480 4.556 -0.000 0.000 0.296 50 H C 1.164 176.579 175.328 0.145 0.000 1.062 50 H CA 0.937 57.057 56.048 0.120 0.000 1.350 50 H CB 0.152 29.927 29.762 0.021 0.000 1.403 50 H HN 0.535 nan 8.280 nan 0.000 0.533 51 H N 0.436 119.620 119.070 0.190 0.000 2.319 51 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 51 H C 2.497 177.894 175.328 0.115 0.000 1.092 51 H CA 1.752 57.879 56.048 0.132 0.000 1.302 51 H CB -0.022 29.794 29.762 0.090 0.000 1.373 51 H HN 0.115 nan 8.280 nan 0.000 0.497 52 S N -0.710 115.131 115.700 0.235 0.000 2.383 52 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 52 S C 2.045 176.723 174.600 0.129 0.000 1.026 52 S CA 0.881 59.169 58.200 0.147 0.000 0.981 52 S CB -0.274 63.011 63.200 0.142 0.000 0.818 52 S HN 0.594 nan 8.310 nan 0.000 0.472 53 H N 1.992 121.118 119.070 0.093 0.000 2.390 53 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 53 H C 2.377 177.738 175.328 0.054 0.000 1.106 53 H CA 1.729 57.821 56.048 0.073 0.000 1.297 53 H CB -0.146 29.666 29.762 0.082 0.000 1.375 53 H HN 0.304 nan 8.280 nan 0.000 0.509 54 R N 0.344 120.917 120.500 0.121 0.000 2.075 54 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 54 R C 2.596 178.882 176.300 -0.025 0.000 1.126 54 R CA 1.251 57.381 56.100 0.050 0.000 0.963 54 R CB -0.645 29.687 30.300 0.052 0.000 0.858 54 R HN 0.375 nan 8.270 nan 0.000 0.435 55 G N 1.897 110.694 108.800 -0.005 0.000 2.442 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 55 G C 1.363 176.231 174.900 -0.053 0.000 1.141 55 G CA 0.860 45.950 45.100 -0.017 0.000 0.763 55 G HN 0.361 nan 8.290 nan 0.000 0.554 56 L N 0.594 121.760 121.223 -0.096 0.000 2.046 56 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 56 L C 2.653 179.444 176.870 -0.131 0.000 1.077 56 L CA 1.361 56.126 54.840 -0.125 0.000 0.747 56 L CB -0.603 41.344 42.059 -0.187 0.000 0.896 56 L HN 0.219 nan 8.230 nan 0.000 0.432 57 L N -1.174 119.948 121.223 -0.168 0.000 1.989 57 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 57 L C 2.660 179.496 176.870 -0.056 0.000 1.071 57 L CA 2.096 56.873 54.840 -0.105 0.000 0.749 57 L CB -0.620 41.394 42.059 -0.074 0.000 0.890 57 L HN 0.332 nan 8.230 nan 0.000 0.431 58 M N -1.082 118.491 119.600 -0.044 0.000 2.143 58 M HA -0.292 4.188 4.480 -0.000 0.000 0.258 58 M C 2.325 178.607 176.300 -0.030 0.000 1.071 58 M CA 1.924 57.207 55.300 -0.029 0.000 1.088 58 M CB -0.366 32.220 32.600 -0.022 0.000 1.360 58 M HN 0.269 nan 8.290 nan 0.000 0.404 59 M N -0.827 118.750 119.600 -0.039 0.000 2.064 59 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 59 M C 2.232 178.513 176.300 -0.032 0.000 1.073 59 M CA 1.338 56.617 55.300 -0.036 0.000 1.124 59 M CB -0.573 32.002 32.600 -0.041 0.000 1.326 59 M HN 0.082 nan 8.290 nan 0.000 0.410 60 V N 0.797 120.688 119.914 -0.038 0.000 2.231 60 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 60 V C 2.578 178.662 176.094 -0.017 0.000 1.058 60 V CA 2.415 64.698 62.300 -0.028 0.000 1.022 60 V CB -1.895 29.908 31.823 -0.033 0.000 0.640 60 V HN 0.703 nan 8.190 nan 0.000 0.445 61 G N -1.216 107.573 108.800 -0.017 0.000 2.469 61 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.220 61 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.220 61 G C 1.501 176.396 174.900 -0.008 0.000 1.136 61 G CA 1.252 46.347 45.100 -0.009 0.000 0.759 61 G HN 0.551 nan 8.290 nan 0.000 0.562 62 Q N 0.568 120.359 119.800 -0.014 0.000 2.020 62 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 62 Q C 2.515 178.509 176.000 -0.009 0.000 0.982 62 Q CA 1.866 57.660 55.803 -0.015 0.000 0.838 62 Q CB -0.462 28.263 28.738 -0.021 0.000 0.899 62 Q HN 0.494 nan 8.270 nan 0.000 0.423 63 R N -0.188 120.305 120.500 -0.010 0.000 2.120 63 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 63 R C 2.395 178.707 176.300 0.019 0.000 1.123 63 R CA 1.322 57.420 56.100 -0.004 0.000 0.975 63 R CB -0.200 30.090 30.300 -0.016 0.000 0.866 63 R HN 0.261 nan 8.270 nan 0.000 0.446 64 R N 0.706 121.217 120.500 0.018 0.000 2.070 64 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 64 R C 2.181 178.503 176.300 0.037 0.000 1.138 64 R CA 1.737 57.856 56.100 0.032 0.000 0.936 64 R CB -0.200 30.113 30.300 0.022 0.000 0.839 64 R HN 0.237 nan 8.270 nan 0.000 0.429 65 R N 0.243 120.756 120.500 0.023 0.000 2.113 65 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 65 R C 2.368 178.697 176.300 0.048 0.000 1.142 65 R CA 1.610 57.724 56.100 0.023 0.000 0.953 65 R CB -0.597 29.704 30.300 0.002 0.000 0.860 65 R HN 0.196 nan 8.270 nan 0.000 0.438 66 L N 0.848 122.099 121.223 0.048 0.000 2.017 66 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 66 L C 2.207 179.159 176.870 0.135 0.000 1.073 66 L CA 1.587 56.477 54.840 0.082 0.000 0.745 66 L CB -0.539 41.547 42.059 0.045 0.000 0.894 66 L HN 0.166 nan 8.230 nan 0.000 0.432 67 L N -1.186 120.110 121.223 0.123 0.000 2.201 67 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 67 L C 2.645 179.568 176.870 0.089 0.000 1.105 67 L CA 0.909 55.868 54.840 0.199 0.000 0.775 67 L CB -0.530 41.693 42.059 0.273 0.000 0.913 67 L HN 0.302 nan 8.230 nan 0.000 0.440 68 R N -0.255 120.272 120.500 0.044 0.000 2.073 68 R HA -0.254 4.086 4.340 -0.000 0.000 0.234 68 R C 2.525 178.813 176.300 -0.019 0.000 1.134 68 R CA 1.744 57.822 56.100 -0.036 0.000 0.952 68 R CB -0.554 29.750 30.300 0.008 0.000 0.850 68 R HN 0.220 nan 8.270 nan 0.000 0.433 69 Y N 1.277 121.543 120.300 -0.056 0.000 2.081 69 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 69 Y C 1.918 177.787 175.900 -0.051 0.000 1.163 69 Y CA 1.817 59.891 58.100 -0.043 0.000 1.135 69 Y CB -0.740 37.711 38.460 -0.016 0.000 0.970 69 Y HN 0.153 nan 8.280 nan 0.000 0.498 70 L N 0.979 122.147 121.223 -0.092 0.000 1.941 70 L HA -0.331 4.009 4.340 -0.000 0.000 0.224 70 L C 2.686 179.408 176.870 -0.247 0.000 1.081 70 L CA 2.646 57.397 54.840 -0.148 0.000 0.784 70 L CB -1.486 40.652 42.059 0.132 0.000 0.894 70 L HN 0.495 nan 8.230 nan 0.000 0.436 71 Q N -0.869 118.662 119.800 -0.449 0.000 2.468 71 Q HA -0.296 4.044 4.340 -0.000 0.000 0.216 71 Q C 2.155 177.960 176.000 -0.325 0.000 0.991 71 Q CA 1.960 57.385 55.803 -0.630 0.000 0.900 71 Q CB -0.089 27.937 28.738 -1.187 0.000 0.930 71 Q HN 0.519 nan 8.270 nan 0.000 0.473 72 R N -0.857 119.482 120.500 -0.268 0.000 2.195 72 R HA 0.033 4.373 4.340 -0.000 0.000 0.197 72 R C 1.318 177.499 176.300 -0.200 0.000 0.990 72 R CA 0.534 56.521 56.100 -0.189 0.000 1.048 72 R CB 0.461 30.685 30.300 -0.126 0.000 0.997 72 R HN 0.148 nan 8.270 nan 0.000 0.502 73 E N -0.040 119.971 120.200 -0.315 0.000 2.472 73 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 73 E C -0.666 175.825 176.600 -0.182 0.000 1.033 73 E CA 0.335 56.555 56.400 -0.300 0.000 0.886 73 E CB 0.903 30.257 29.700 -0.576 0.000 0.944 73 E HN 0.169 nan 8.360 nan 0.000 0.492 74 D N -0.421 119.893 120.400 -0.144 0.000 2.926 74 D HA 0.011 4.651 4.640 -0.000 0.000 0.234 74 D C -2.176 174.120 176.300 -0.006 0.000 1.434 74 D CA -0.773 53.192 54.000 -0.059 0.000 0.951 74 D CB 0.581 41.359 40.800 -0.037 0.000 1.500 74 D HN -0.176 nan 8.370 nan 0.000 0.558 75 P HA -0.219 nan 4.420 nan 0.000 0.221 75 P C 1.024 178.399 177.300 0.126 0.000 1.141 75 P CA 1.040 64.164 63.100 0.040 0.000 0.794 75 P CB 0.735 32.436 31.700 0.001 0.000 0.764 76 E N 1.861 122.107 120.200 0.076 0.000 2.011 76 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 76 E C 2.188 178.836 176.600 0.080 0.000 0.980 76 E CA 1.230 57.671 56.400 0.069 0.000 0.814 76 E CB -0.881 28.842 29.700 0.039 0.000 0.775 76 E HN 0.210 nan 8.360 nan 0.000 0.454 77 R N -0.248 120.297 120.500 0.073 0.000 2.357 77 R HA -0.108 4.232 4.340 -0.000 0.000 0.202 77 R C 1.856 178.214 176.300 0.097 0.000 1.047 77 R CA 1.065 57.208 56.100 0.072 0.000 1.034 77 R CB -0.649 29.689 30.300 0.064 0.000 0.875 77 R HN 0.323 nan 8.270 nan 0.000 0.473 78 Y N 1.697 121.996 120.300 -0.002 0.000 2.262 78 Y HA 0.129 4.679 4.550 -0.000 0.000 0.295 78 Y C 1.975 177.880 175.900 0.009 0.000 1.121 78 Y CA 0.729 58.827 58.100 -0.004 0.000 1.144 78 Y CB 0.116 38.564 38.460 -0.019 0.000 1.043 78 Y HN -0.142 nan 8.280 nan 0.000 0.528 79 R N 0.473 120.919 120.500 -0.090 0.000 2.127 79 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 79 R C 2.383 178.602 176.300 -0.134 0.000 1.134 79 R CA 1.104 57.107 56.100 -0.162 0.000 0.975 79 R CB -0.557 29.742 30.300 -0.002 0.000 0.865 79 R HN 0.475 nan 8.270 nan 0.000 0.447 80 A N 1.695 124.479 122.820 -0.060 0.000 1.832 80 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 80 A C 2.078 179.653 177.584 -0.015 0.000 1.204 80 A CA 0.722 52.747 52.037 -0.020 0.000 0.606 80 A CB -0.688 18.323 19.000 0.018 0.000 0.849 80 A HN 0.179 nan 8.150 nan 0.000 0.445 81 L N 0.025 121.242 121.223 -0.009 0.000 2.010 81 L HA -0.211 4.129 4.340 -0.000 0.000 0.219 81 L C 2.299 179.136 176.870 -0.056 0.000 1.077 81 L CA 2.206 57.057 54.840 0.019 0.000 0.773 81 L CB -0.935 41.109 42.059 -0.025 0.000 0.892 81 L HN 0.466 nan 8.230 nan 0.000 0.436 82 I N 0.313 120.758 120.570 -0.209 0.000 2.099 82 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 82 I C 2.578 178.630 176.117 -0.109 0.000 1.066 82 I CA 2.079 63.243 61.300 -0.225 0.000 1.324 82 I CB -0.719 37.012 38.000 -0.449 0.000 1.037 82 I HN 0.530 nan 8.210 nan 0.000 0.401 83 E N 1.052 121.195 120.200 -0.095 0.000 2.085 83 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 83 E C 1.835 178.437 176.600 0.004 0.000 0.994 83 E CA 1.395 57.770 56.400 -0.041 0.000 0.801 83 E CB -0.147 29.532 29.700 -0.036 0.000 0.743 83 E HN 0.481 nan 8.360 nan 0.000 0.453 84 K N -0.037 120.386 120.400 0.039 0.000 2.616 84 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 84 K C 1.538 178.242 176.600 0.173 0.000 1.031 84 K CA 0.222 56.566 56.287 0.094 0.000 1.004 84 K CB 0.242 32.811 32.500 0.114 0.000 0.810 84 K HN 0.285 nan 8.250 nan 0.000 0.497 85 L N -1.777 119.509 121.223 0.105 0.000 2.854 85 L HA 0.166 4.506 4.340 -0.000 0.000 0.249 85 L C 0.812 177.699 176.870 0.029 0.000 1.091 85 L CA 0.224 55.115 54.840 0.085 0.000 0.935 85 L CB 0.876 42.932 42.059 -0.005 0.000 1.367 85 L HN 0.338 nan 8.230 nan 0.000 0.524 86 G N 1.485 110.289 108.800 0.006 0.000 2.165 86 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 86 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 86 G C 0.131 175.023 174.900 -0.014 0.000 1.035 86 G CA 0.138 45.236 45.100 -0.003 0.000 0.744 86 G HN 0.205 nan 8.290 nan 0.000 0.501 87 I N -1.305 119.247 120.570 -0.031 0.000 3.747 87 I HA 0.488 4.658 4.170 -0.000 0.000 0.250 87 I C 1.592 177.694 176.117 -0.024 0.000 1.364 87 I CA -1.085 60.196 61.300 -0.032 0.000 0.808 87 I CB 0.178 38.147 38.000 -0.051 0.000 1.706 87 I HN 0.035 nan 8.210 nan 0.000 0.795 88 R N 1.270 121.764 120.500 -0.010 0.000 3.251 88 R HA -0.142 4.198 4.340 -0.000 0.000 0.249 88 R C -0.417 175.890 176.300 0.012 0.000 0.949 88 R CA 0.522 56.629 56.100 0.011 0.000 0.645 88 R CB -2.195 28.113 30.300 0.015 0.000 1.065 88 R HN 0.952 nan 8.270 nan 0.000 0.452 89 G N 0.000 108.806 108.800 0.011 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925