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 1s1q_1_B DATA FIRST_RESID 2 DATA SEQUENCE QIFVKTLTGK TITLEVEPSD TIENVKAKIQ DKEGIPPDQQ RLIFAGKQLE DATA SEQUENCE DGRTLSDYNI QKESTLHLVL R 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 175.846 176.000 -0.256 0.000 0.000 2 Q CA 0.000 55.676 55.803 -0.211 0.000 0.000 2 Q CB 0.000 28.592 28.738 -0.243 0.000 0.000 3 I N -1.248 119.132 120.570 -0.317 0.000 3.108 3 I HA 0.762 4.932 4.170 0.000 0.000 0.312 3 I C -1.314 174.522 176.117 -0.469 0.000 1.095 3 I CA -1.098 60.033 61.300 -0.282 0.000 1.000 3 I CB 1.867 39.806 38.000 -0.102 0.000 1.229 3 I HN 0.412 nan 8.210 nan 0.000 0.454 4 F N 1.698 121.633 119.950 -0.025 0.000 2.522 4 F HA 0.746 5.273 4.527 0.000 0.000 0.324 4 F C -0.378 175.383 175.800 -0.065 0.000 1.077 4 F CA -0.964 57.012 58.000 -0.040 0.000 0.944 4 F CB 2.233 41.209 39.000 -0.039 0.000 1.175 4 F HN 0.103 nan 8.300 nan 0.000 0.468 5 V N 2.627 122.603 119.914 0.104 0.000 2.525 5 V HA 0.401 4.521 4.120 0.000 0.000 0.299 5 V C -0.530 175.546 176.094 -0.030 0.000 1.034 5 V CA -1.089 61.212 62.300 0.002 0.000 0.863 5 V CB 1.749 33.570 31.823 -0.003 0.000 0.999 5 V HN 0.641 nan 8.190 nan 0.000 0.423 6 K N 2.518 122.830 120.400 -0.147 0.000 2.221 6 K HA 0.699 5.019 4.320 0.000 0.000 0.258 6 K C 0.066 176.635 176.600 -0.052 0.000 0.944 6 K CA -0.440 55.767 56.287 -0.133 0.000 0.823 6 K CB 2.350 34.672 32.500 -0.297 0.000 1.113 6 K HN 0.901 nan 8.250 nan 0.000 0.431 7 T N -0.789 113.772 114.554 0.011 0.000 2.884 7 T HA 0.282 4.632 4.350 0.000 0.000 0.277 7 T C 1.685 176.430 174.700 0.075 0.000 0.976 7 T CA -0.870 61.260 62.100 0.051 0.000 0.956 7 T CB 0.583 69.471 68.868 0.034 0.000 1.113 7 T HN 0.442 nan 8.240 nan 0.000 0.554 8 L N -0.243 121.024 121.223 0.073 0.000 2.012 8 L HA -0.117 4.223 4.340 0.000 0.000 0.210 8 L C 2.732 179.627 176.870 0.041 0.000 1.073 8 L CA 1.685 56.561 54.840 0.061 0.000 0.748 8 L CB -0.664 41.418 42.059 0.038 0.000 0.891 8 L HN 0.844 nan 8.230 nan 0.000 0.431 9 T N -1.644 112.928 114.554 0.030 0.000 3.018 9 T HA 0.151 4.501 4.350 0.000 0.000 0.246 9 T C 0.860 175.570 174.700 0.017 0.000 1.026 9 T CA 0.392 62.505 62.100 0.020 0.000 1.081 9 T CB 0.279 69.157 68.868 0.016 0.000 0.970 9 T HN 0.390 nan 8.240 nan 0.000 0.475 10 G N 1.422 110.233 108.800 0.018 0.000 2.651 10 G HA2 0.405 4.365 3.960 0.000 0.000 0.260 10 G HA3 0.405 4.365 3.960 0.000 0.000 0.260 10 G C -0.416 174.492 174.900 0.014 0.000 1.216 10 G CA -0.487 44.622 45.100 0.015 0.000 0.913 10 G HN 0.252 nan 8.290 nan 0.000 0.535 11 K N -0.406 120.002 120.400 0.014 0.000 2.319 11 K HA 0.262 4.582 4.320 0.000 0.000 0.265 11 K C 0.742 177.356 176.600 0.023 0.000 1.000 11 K CA 0.226 56.524 56.287 0.017 0.000 0.943 11 K CB 0.457 32.969 32.500 0.019 0.000 0.950 11 K HN 0.375 nan 8.250 nan 0.000 0.485 12 T N 2.303 116.876 114.554 0.031 0.000 2.898 12 T HA 0.352 4.702 4.350 0.000 0.000 0.301 12 T C 0.222 174.969 174.700 0.079 0.000 1.049 12 T CA -0.357 61.777 62.100 0.057 0.000 1.095 12 T CB 0.090 69.001 68.868 0.073 0.000 0.976 12 T HN 0.482 nan 8.240 nan 0.000 0.539 13 I N -1.194 119.428 120.570 0.085 0.000 2.689 13 I HA 0.677 4.847 4.170 0.000 0.000 0.299 13 I C -0.345 175.797 176.117 0.042 0.000 1.059 13 I CA -0.762 60.572 61.300 0.056 0.000 1.055 13 I CB 2.388 40.400 38.000 0.020 0.000 1.243 13 I HN 0.326 nan 8.210 nan 0.000 0.425 14 T N 5.844 120.383 114.554 -0.026 0.000 2.824 14 T HA 0.688 5.038 4.350 0.000 0.000 0.280 14 T C -0.407 174.208 174.700 -0.142 0.000 0.995 14 T CA -0.447 61.553 62.100 -0.166 0.000 1.009 14 T CB 1.163 69.923 68.868 -0.181 0.000 0.955 14 T HN 0.406 nan 8.240 nan 0.000 0.452 15 L N 2.325 123.437 121.223 -0.185 0.000 2.381 15 L HA 0.520 4.860 4.340 0.000 0.000 0.268 15 L C -0.195 176.592 176.870 -0.138 0.000 0.997 15 L CA -1.094 53.670 54.840 -0.126 0.000 0.818 15 L CB 2.092 44.094 42.059 -0.096 0.000 1.310 15 L HN 0.422 nan 8.230 nan 0.000 0.416 16 E N 2.920 123.062 120.200 -0.097 0.000 2.146 16 E HA 0.467 4.817 4.350 0.000 0.000 0.282 16 E C -0.678 175.882 176.600 -0.067 0.000 0.989 16 E CA -0.153 56.196 56.400 -0.085 0.000 0.799 16 E CB 2.166 31.827 29.700 -0.065 0.000 1.088 16 E HN 0.396 nan 8.360 nan 0.000 0.397 17 V N -0.143 119.730 119.914 -0.067 0.000 3.167 17 V HA 0.647 4.767 4.120 0.000 0.000 0.310 17 V C -0.407 175.661 176.094 -0.044 0.000 1.207 17 V CA -0.930 61.338 62.300 -0.052 0.000 1.059 17 V CB 2.712 34.502 31.823 -0.056 0.000 1.079 17 V HN 0.368 nan 8.190 nan 0.000 0.446 18 E N 0.656 120.835 120.200 -0.035 0.000 2.312 18 E HA 0.472 4.822 4.350 0.000 0.000 0.267 18 E C -2.359 174.225 176.600 -0.027 0.000 0.894 18 E CA -1.899 54.483 56.400 -0.029 0.000 0.773 18 E CB 2.192 31.878 29.700 -0.023 0.000 1.241 18 E HN 0.483 nan 8.360 nan 0.000 0.432 19 P HA -0.186 nan 4.420 nan 0.000 0.216 19 P C 1.225 178.514 177.300 -0.018 0.000 1.150 19 P CA 1.641 64.728 63.100 -0.022 0.000 0.843 19 P CB 0.184 31.872 31.700 -0.020 0.000 0.787 20 S N -2.080 113.610 115.700 -0.017 0.000 2.474 20 S HA -0.079 4.391 4.470 0.000 0.000 0.235 20 S C 0.731 175.324 174.600 -0.011 0.000 0.997 20 S CA 0.451 58.642 58.200 -0.015 0.000 0.949 20 S CB -1.102 62.090 63.200 -0.015 0.000 0.766 20 S HN 0.104 nan 8.310 nan 0.000 0.517 21 D N 3.716 124.109 120.400 -0.011 0.000 2.493 21 D HA 0.150 4.790 4.640 0.000 0.000 0.240 21 D C 0.784 177.086 176.300 0.004 0.000 1.142 21 D CA 0.602 54.598 54.000 -0.007 0.000 0.872 21 D CB 0.969 41.761 40.800 -0.013 0.000 1.173 21 D HN 0.515 nan 8.370 nan 0.000 0.467 22 T N -0.536 114.023 114.554 0.009 0.000 2.813 22 T HA 0.104 4.454 4.350 0.000 0.000 0.297 22 T C 1.818 176.537 174.700 0.032 0.000 1.036 22 T CA -0.893 61.222 62.100 0.024 0.000 1.044 22 T CB 0.814 69.693 68.868 0.020 0.000 0.993 22 T HN 0.121 nan 8.240 nan 0.000 0.535 23 I N 0.403 121.008 120.570 0.058 0.000 2.286 23 I HA -0.085 4.085 4.170 0.000 0.000 0.248 23 I C 2.571 178.703 176.117 0.026 0.000 1.115 23 I CA 1.401 62.730 61.300 0.047 0.000 1.392 23 I CB -1.544 36.502 38.000 0.076 0.000 1.065 23 I HN 0.826 nan 8.210 nan 0.000 0.418 24 E N 1.581 121.797 120.200 0.027 0.000 2.070 24 E HA -0.230 4.120 4.350 0.000 0.000 0.197 24 E C 1.886 178.491 176.600 0.008 0.000 1.004 24 E CA 1.901 58.311 56.400 0.017 0.000 0.805 24 E CB -0.321 29.389 29.700 0.016 0.000 0.744 24 E HN 0.545 nan 8.360 nan 0.000 0.451 25 N N -0.906 117.797 118.700 0.006 0.000 2.149 25 N HA -0.158 4.582 4.740 0.000 0.000 0.188 25 N C 1.740 177.246 175.510 -0.006 0.000 1.019 25 N CA 1.243 54.293 53.050 -0.001 0.000 0.857 25 N CB 0.041 38.526 38.487 -0.003 0.000 0.997 25 N HN 0.016 nan 8.380 nan 0.000 0.426 26 V N 1.610 121.521 119.914 -0.005 0.000 2.358 26 V HA -0.217 3.903 4.120 0.000 0.000 0.246 26 V C 1.999 178.088 176.094 -0.009 0.000 1.047 26 V CA 1.594 63.887 62.300 -0.012 0.000 1.035 26 V CB -0.388 31.425 31.823 -0.016 0.000 0.658 26 V HN 0.277 nan 8.190 nan 0.000 0.452 27 K N 0.477 120.876 120.400 -0.002 0.000 2.097 27 K HA -0.119 4.201 4.320 0.000 0.000 0.206 27 K C 2.254 178.853 176.600 -0.002 0.000 1.049 27 K CA 1.460 57.747 56.287 0.000 0.000 0.933 27 K CB -0.392 32.111 32.500 0.005 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.673 124.492 122.820 -0.002 0.000 1.969 28 A HA -0.149 4.171 4.320 0.000 0.000 0.218 28 A C 1.822 179.401 177.584 -0.007 0.000 1.169 28 A CA 1.301 53.336 52.037 -0.004 0.000 0.635 28 A CB -0.164 18.834 19.000 -0.003 0.000 0.810 28 A HN 0.173 nan 8.150 nan 0.000 0.445 29 K N -0.453 119.940 120.400 -0.011 0.000 2.103 29 K HA 0.066 4.386 4.320 0.000 0.000 0.204 29 K C 1.659 178.250 176.600 -0.015 0.000 1.052 29 K CA 1.194 57.472 56.287 -0.016 0.000 0.945 29 K CB -0.250 32.237 32.500 -0.023 0.000 0.722 29 K HN 0.511 nan 8.250 nan 0.000 0.443 30 I N 1.167 121.730 120.570 -0.012 0.000 2.252 30 I HA -0.295 3.875 4.170 0.000 0.000 0.245 30 I C 2.774 178.888 176.117 -0.005 0.000 1.102 30 I CA 1.168 62.463 61.300 -0.009 0.000 1.385 30 I CB -0.197 37.800 38.000 -0.005 0.000 1.064 30 I HN 0.262 nan 8.210 nan 0.000 0.414 31 Q N 0.974 120.771 119.800 -0.004 0.000 2.096 31 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 31 Q C 1.592 177.590 176.000 -0.004 0.000 0.982 31 Q CA 2.000 57.802 55.803 -0.002 0.000 0.850 31 Q CB 0.035 28.773 28.738 -0.001 0.000 0.901 31 Q HN 0.436 nan 8.270 nan 0.000 0.422 32 D N 0.042 120.439 120.400 -0.006 0.000 2.178 32 D HA -0.104 4.536 4.640 0.000 0.000 0.202 32 D C 1.569 177.865 176.300 -0.007 0.000 0.974 32 D CA 0.933 54.929 54.000 -0.007 0.000 0.841 32 D CB 0.034 40.828 40.800 -0.009 0.000 0.953 32 D HN 0.226 nan 8.370 nan 0.000 0.478 33 K N 0.037 120.432 120.400 -0.008 0.000 2.243 33 K HA -0.001 4.319 4.320 0.000 0.000 0.201 33 K C 1.145 177.742 176.600 -0.004 0.000 1.051 33 K CA 0.731 57.013 56.287 -0.008 0.000 0.970 33 K CB 0.544 33.038 32.500 -0.011 0.000 0.755 33 K HN 0.057 nan 8.250 nan 0.000 0.465 34 E N -1.781 118.417 120.200 -0.002 0.000 2.568 34 E HA 0.093 4.443 4.350 0.000 0.000 0.220 34 E C 0.839 177.440 176.600 0.001 0.000 0.869 34 E CA 0.619 57.020 56.400 0.000 0.000 1.268 34 E CB 1.594 31.295 29.700 0.002 0.000 1.252 34 E HN 0.354 nan 8.360 nan 0.000 0.606 35 G N 2.100 110.900 108.800 0.000 0.000 2.195 35 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 35 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 35 G C 0.389 175.290 174.900 0.002 0.000 0.984 35 G CA 0.230 45.330 45.100 0.001 0.000 0.633 35 G HN 0.218 nan 8.290 nan 0.000 0.525 36 I N 3.563 124.134 120.570 0.003 0.000 2.517 36 I HA 0.266 4.436 4.170 0.000 0.000 0.285 36 I C -1.544 174.575 176.117 0.004 0.000 1.106 36 I CA -1.920 59.382 61.300 0.004 0.000 1.402 36 I CB 0.770 38.773 38.000 0.005 0.000 1.399 36 I HN -0.069 nan 8.210 nan 0.000 0.535 37 P HA 0.124 nan 4.420 nan 0.000 0.271 37 P C -2.214 175.090 177.300 0.005 0.000 1.216 37 P CA -1.545 61.557 63.100 0.004 0.000 0.776 37 P CB 0.193 31.895 31.700 0.004 0.000 0.881 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 0.926 178.231 177.300 0.009 0.000 1.150 38 P CA 1.726 64.830 63.100 0.007 0.000 0.843 38 P CB -0.253 31.451 31.700 0.007 0.000 0.787 39 D N -1.037 119.368 120.400 0.008 0.000 2.371 39 D HA -0.154 4.486 4.640 0.000 0.000 0.221 39 D C 1.418 177.724 176.300 0.009 0.000 0.986 39 D CA 0.889 54.895 54.000 0.009 0.000 0.899 39 D CB -1.100 39.705 40.800 0.008 0.000 0.902 39 D HN 0.271 nan 8.370 nan 0.000 0.530 40 Q N -0.536 119.269 119.800 0.009 0.000 2.360 40 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 40 Q C 0.021 176.028 176.000 0.011 0.000 0.915 40 Q CA 0.061 55.870 55.803 0.009 0.000 0.943 40 Q CB 0.448 29.191 28.738 0.008 0.000 1.064 40 Q HN 0.430 nan 8.270 nan 0.000 0.511 41 Q N 0.709 120.516 119.800 0.012 0.000 2.293 41 Q HA 0.451 4.791 4.340 0.000 0.000 0.261 41 Q C -0.772 175.237 176.000 0.015 0.000 0.960 41 Q CA -0.302 55.509 55.803 0.013 0.000 0.882 41 Q CB 1.742 30.487 28.738 0.011 0.000 1.275 41 Q HN 0.010 nan 8.270 nan 0.000 0.445 42 R N 2.155 122.666 120.500 0.019 0.000 2.437 42 R HA 0.537 4.877 4.340 0.000 0.000 0.310 42 R C -0.959 175.356 176.300 0.025 0.000 0.955 42 R CA -0.523 55.589 56.100 0.020 0.000 0.851 42 R CB 1.408 31.720 30.300 0.020 0.000 1.161 42 R HN 0.422 nan 8.270 nan 0.000 0.446 43 L N 4.633 125.866 121.223 0.018 0.000 2.329 43 L HA 0.607 4.947 4.340 0.000 0.000 0.279 43 L C -0.522 176.362 176.870 0.024 0.000 1.014 43 L CA -0.744 54.110 54.840 0.023 0.000 0.814 43 L CB 1.618 43.678 42.059 0.001 0.000 1.257 43 L HN 0.488 nan 8.230 nan 0.000 0.424 44 I N 2.808 123.423 120.570 0.076 0.000 2.582 44 I HA 0.424 4.594 4.170 0.000 0.000 0.292 44 I C -1.310 174.918 176.117 0.186 0.000 1.066 44 I CA -0.477 60.874 61.300 0.085 0.000 1.053 44 I CB 2.464 40.505 38.000 0.070 0.000 1.241 44 I HN 0.355 nan 8.210 nan 0.000 0.421 45 F N 5.807 125.729 119.950 -0.046 0.000 2.617 45 F HA 0.625 5.152 4.527 0.000 0.000 0.325 45 F C 0.503 176.287 175.800 -0.027 0.000 1.179 45 F CA -0.560 57.427 58.000 -0.021 0.000 0.965 45 F CB 1.672 40.626 39.000 -0.078 0.000 1.232 45 F HN 0.657 nan 8.300 nan 0.000 0.461 46 A N 3.939 126.384 122.820 -0.624 0.000 2.704 46 A HA 0.152 4.472 4.320 0.000 0.000 0.299 46 A C 1.629 179.067 177.584 -0.243 0.000 1.507 46 A CA 1.662 53.365 52.037 -0.558 0.000 0.776 46 A CB -2.089 16.369 19.000 -0.903 0.000 1.027 46 A HN 2.715 nan 8.150 nan 0.000 0.475 47 G N -2.249 106.459 108.800 -0.153 0.000 2.179 47 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 47 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 47 G C 0.037 174.916 174.900 -0.033 0.000 0.990 47 G CA 0.895 45.946 45.100 -0.082 0.000 0.646 47 G HN 1.231 nan 8.290 nan 0.000 0.517 48 K N 0.521 120.911 120.400 -0.017 0.000 2.292 48 K HA 0.519 4.839 4.320 0.000 0.000 0.257 48 K C -0.005 176.588 176.600 -0.011 0.000 0.940 48 K CA -0.632 55.661 56.287 0.011 0.000 0.811 48 K CB 1.291 33.821 32.500 0.051 0.000 1.120 48 K HN 0.181 nan 8.250 nan 0.000 0.428 49 Q N 4.684 124.482 119.800 -0.003 0.000 2.296 49 Q HA 0.172 4.512 4.340 0.000 0.000 0.263 49 Q C -0.776 175.202 176.000 -0.036 0.000 1.026 49 Q CA -0.337 55.460 55.803 -0.011 0.000 0.912 49 Q CB 0.506 29.250 28.738 0.010 0.000 1.198 49 Q HN 0.509 nan 8.270 nan 0.000 0.407 50 L N 3.596 124.752 121.223 -0.111 0.000 2.397 50 L HA 0.234 4.574 4.340 0.000 0.000 0.271 50 L C 0.168 177.053 176.870 0.025 0.000 1.148 50 L CA 0.078 54.796 54.840 -0.204 0.000 0.825 50 L CB 0.644 42.505 42.059 -0.330 0.000 1.117 50 L HN 0.628 nan 8.230 nan 0.000 0.456 51 E N 1.253 121.565 120.200 0.187 0.000 2.166 51 E HA 0.076 4.426 4.350 0.000 0.000 0.275 51 E C -0.209 176.474 176.600 0.138 0.000 0.941 51 E CA -0.728 55.765 56.400 0.156 0.000 0.784 51 E CB 1.728 31.528 29.700 0.168 0.000 1.115 51 E HN 0.495 nan 8.360 nan 0.000 0.399 52 D N 2.703 123.151 120.400 0.080 0.000 2.149 52 D HA -0.172 4.468 4.640 0.000 0.000 0.194 52 D C 1.798 178.132 176.300 0.057 0.000 1.001 52 D CA 1.554 55.589 54.000 0.058 0.000 0.849 52 D CB -0.153 40.670 40.800 0.038 0.000 0.939 52 D HN 0.711 nan 8.370 nan 0.000 0.449 53 G N 0.248 109.079 108.800 0.052 0.000 2.464 53 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 53 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 53 G C 0.981 175.896 174.900 0.026 0.000 1.138 53 G CA 0.003 45.122 45.100 0.031 0.000 0.793 53 G HN 0.133 nan 8.290 nan 0.000 0.539 54 R N 0.428 120.954 120.500 0.044 0.000 2.726 54 R HA 0.347 4.687 4.340 0.000 0.000 0.272 54 R C 0.504 176.826 176.300 0.037 0.000 1.097 54 R CA 0.366 56.460 56.100 -0.009 0.000 1.198 54 R CB 0.242 30.479 30.300 -0.105 0.000 1.114 54 R HN 0.297 nan 8.270 nan 0.000 0.550 55 T N -2.528 112.010 114.554 -0.026 0.000 2.948 55 T HA 0.296 4.646 4.350 0.000 0.000 0.285 55 T C 1.709 176.458 174.700 0.081 0.000 1.019 55 T CA -0.932 61.180 62.100 0.019 0.000 1.013 55 T CB 0.863 69.720 68.868 -0.019 0.000 1.117 55 T HN 0.439 nan 8.240 nan 0.000 0.533 56 L N 0.680 121.943 121.223 0.067 0.000 2.042 56 L HA -0.115 4.225 4.340 0.000 0.000 0.210 56 L C 3.164 180.052 176.870 0.031 0.000 1.076 56 L CA 1.458 56.332 54.840 0.056 0.000 0.749 56 L CB -0.869 41.180 42.059 -0.016 0.000 0.893 56 L HN 0.808 nan 8.230 nan 0.000 0.432 57 S N -0.291 115.405 115.700 -0.006 0.000 2.374 57 S HA -0.227 4.243 4.470 0.000 0.000 0.227 57 S C 1.538 176.107 174.600 -0.052 0.000 1.037 57 S CA 1.718 59.903 58.200 -0.025 0.000 1.024 57 S CB -0.282 62.900 63.200 -0.030 0.000 0.861 57 S HN 0.444 nan 8.310 nan 0.000 0.456 58 D N -0.450 119.879 120.400 -0.117 0.000 2.221 58 D HA -0.078 4.562 4.640 0.000 0.000 0.204 58 D C 0.910 177.032 176.300 -0.297 0.000 0.982 58 D CA 1.048 54.902 54.000 -0.243 0.000 0.857 58 D CB -0.178 40.389 40.800 -0.389 0.000 0.934 58 D HN 0.539 nan 8.370 nan 0.000 0.475 59 Y N 0.205 120.489 120.300 -0.027 0.000 2.457 59 Y HA 0.157 4.707 4.550 0.000 0.000 0.263 59 Y C 0.581 176.468 175.900 -0.022 0.000 1.164 59 Y CA -0.418 57.673 58.100 -0.016 0.000 1.274 59 Y CB -0.139 38.287 38.460 -0.056 0.000 1.097 59 Y HN -0.151 nan 8.280 nan 0.000 0.523 60 N N 0.866 119.610 118.700 0.073 0.000 2.721 60 N HA -0.229 4.511 4.740 0.000 0.000 0.249 60 N C -0.580 174.932 175.510 0.004 0.000 1.072 60 N CA 0.700 53.775 53.050 0.042 0.000 0.710 60 N CB -1.373 37.154 38.487 0.067 0.000 0.993 60 N HN 0.364 nan 8.380 nan 0.000 0.547 61 I N 1.474 121.984 120.570 -0.099 0.000 2.436 61 I HA -0.032 4.138 4.170 0.000 0.000 0.289 61 I C 1.227 177.275 176.117 -0.117 0.000 1.083 61 I CA 0.315 61.450 61.300 -0.275 0.000 1.372 61 I CB 0.504 38.217 38.000 -0.478 0.000 1.408 61 I HN -0.026 nan 8.210 nan 0.000 0.516 62 Q N 6.507 126.278 119.800 -0.048 0.000 2.207 62 Q HA 0.352 4.692 4.340 0.000 0.000 0.237 62 Q C -0.265 175.744 176.000 0.014 0.000 0.998 62 Q CA -1.111 54.694 55.803 0.003 0.000 0.951 62 Q CB 1.387 30.151 28.738 0.043 0.000 1.213 62 Q HN 0.489 nan 8.270 nan 0.000 0.499 63 K N 0.792 121.206 120.400 0.023 0.000 2.355 63 K HA -0.035 4.285 4.320 0.000 0.000 0.270 63 K C -0.371 176.275 176.600 0.075 0.000 1.003 63 K CA 0.071 56.372 56.287 0.023 0.000 0.957 63 K CB 0.631 33.139 32.500 0.013 0.000 0.939 63 K HN 0.560 nan 8.250 nan 0.000 0.482 64 E N -0.728 119.526 120.200 0.091 0.000 3.801 64 E HA -0.154 4.196 4.350 0.000 0.000 0.319 64 E C -0.702 176.114 176.600 0.360 0.000 0.784 64 E CA 1.069 57.631 56.400 0.270 0.000 1.183 64 E CB -2.096 27.772 29.700 0.280 0.000 1.601 64 E HN 0.725 nan 8.360 nan 0.000 0.441 65 S N 0.691 116.527 115.700 0.227 0.000 2.573 65 S HA 0.250 4.720 4.470 0.000 0.000 0.277 65 S C 0.485 175.284 174.600 0.331 0.000 1.346 65 S CA 0.323 58.681 58.200 0.263 0.000 1.034 65 S CB 0.905 64.190 63.200 0.143 0.000 0.879 65 S HN 0.167 nan 8.310 nan 0.000 0.528 66 T N 3.513 118.257 114.554 0.317 0.000 2.770 66 T HA 0.447 4.797 4.350 0.000 0.000 0.283 66 T C -0.174 174.667 174.700 0.236 0.000 0.988 66 T CA -0.501 61.732 62.100 0.221 0.000 0.957 66 T CB 0.263 69.174 68.868 0.070 0.000 0.930 66 T HN 0.324 nan 8.240 nan 0.000 0.443 67 L N 3.539 124.836 121.223 0.123 0.000 2.343 67 L HA 0.486 4.826 4.340 0.000 0.000 0.275 67 L C 0.418 177.245 176.870 -0.072 0.000 1.056 67 L CA -1.017 53.898 54.840 0.126 0.000 0.804 67 L CB 0.797 42.894 42.059 0.063 0.000 1.203 67 L HN 0.540 nan 8.230 nan 0.000 0.440 68 H N 2.848 121.965 119.070 0.079 0.000 2.459 68 H HA 0.353 4.909 4.556 0.000 0.000 0.332 68 H C -0.897 174.450 175.328 0.031 0.000 1.094 68 H CA -0.705 55.370 56.048 0.045 0.000 1.224 68 H CB 2.748 32.525 29.762 0.025 0.000 1.449 68 H HN 0.250 nan 8.280 nan 0.000 0.484 69 L N 4.761 126.036 121.223 0.088 0.000 2.296 69 L HA 0.370 4.710 4.340 0.000 0.000 0.286 69 L C -0.769 176.138 176.870 0.061 0.000 1.023 69 L CA -0.595 54.279 54.840 0.057 0.000 0.812 69 L CB 1.199 43.274 42.059 0.027 0.000 1.223 69 L HN 0.398 nan 8.230 nan 0.000 0.421 70 V N 6.004 125.947 119.914 0.049 0.000 2.735 70 V HA 0.621 4.741 4.120 0.000 0.000 0.310 70 V C -1.005 175.104 176.094 0.025 0.000 1.061 70 V CA -0.689 61.633 62.300 0.037 0.000 0.913 70 V CB 1.984 33.828 31.823 0.034 0.000 1.005 70 V HN 0.748 nan 8.190 nan 0.000 0.428 71 L N 5.317 126.552 121.223 0.021 0.000 2.325 71 L HA 0.616 4.956 4.340 0.000 0.000 0.279 71 L C 0.883 177.761 176.870 0.013 0.000 1.054 71 L CA -0.643 54.207 54.840 0.016 0.000 0.804 71 L CB 1.350 43.418 42.059 0.014 0.000 1.200 71 L HN 0.811 nan 8.230 nan 0.000 0.436 72 R N 0.000 120.507 120.500 0.012 0.000 0.000 72 R HA 0.000 4.340 4.340 0.000 0.000 0.000 72 R CA 0.000 56.106 56.100 0.010 0.000 0.000 72 R CB 0.000 30.306 30.300 0.009 0.000 0.000 72 R HN 0.000 nan 8.270 nan 0.000 0.000