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 3a1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.077 0.000 0.000 2 Q N 4.752 124.454 119.800 -0.164 0.000 2.282 2 Q HA 0.849 5.189 4.340 0.001 0.000 0.260 2 Q C -1.442 174.285 176.000 -0.454 0.000 0.964 2 Q CA -0.721 54.913 55.803 -0.282 0.000 0.880 2 Q CB 1.681 30.261 28.738 -0.263 0.000 1.286 2 Q HN 0.679 nan 8.270 nan 0.000 0.445 3 I N -1.142 119.086 120.570 -0.570 0.000 3.264 3 I HA 0.678 4.848 4.170 0.001 0.000 0.315 3 I C -1.464 174.164 176.117 -0.815 0.000 1.154 3 I CA -1.207 59.715 61.300 -0.631 0.000 0.962 3 I CB 1.887 39.715 38.000 -0.286 0.000 1.265 3 I HN 0.441 nan 8.210 nan 0.000 0.463 4 F N 1.287 121.221 119.950 -0.026 0.000 2.593 4 F HA 0.756 5.284 4.527 0.000 0.000 0.320 4 F C -0.440 175.330 175.800 -0.049 0.000 1.060 4 F CA -1.087 56.892 58.000 -0.034 0.000 0.940 4 F CB 2.173 41.154 39.000 -0.032 0.000 1.268 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 V N 1.910 121.906 119.914 0.136 0.000 2.419 5 V HA 0.313 4.434 4.120 0.001 0.000 0.287 5 V C -0.467 175.625 176.094 -0.004 0.000 1.017 5 V CA -1.069 61.252 62.300 0.035 0.000 0.844 5 V CB 1.495 33.330 31.823 0.019 0.000 1.011 5 V HN 0.697 nan 8.190 nan 0.000 0.429 6 K N 3.659 123.999 120.400 -0.101 0.000 2.276 6 K HA 0.586 4.907 4.320 0.001 0.000 0.283 6 K C 0.346 176.911 176.600 -0.057 0.000 1.044 6 K CA -0.148 56.068 56.287 -0.118 0.000 0.944 6 K CB 1.195 33.541 32.500 -0.257 0.000 1.012 6 K HN 0.811 nan 8.250 nan 0.000 0.472 7 T N 0.758 115.300 114.554 -0.019 0.000 2.937 7 T HA 0.262 4.612 4.350 0.001 0.000 0.283 7 T C 1.460 176.171 174.700 0.018 0.000 1.012 7 T CA -0.922 61.182 62.100 0.007 0.000 0.997 7 T CB 0.656 69.529 68.868 0.008 0.000 1.136 7 T HN 0.560 nan 8.240 nan 0.000 0.551 8 L N 0.590 121.828 121.223 0.025 0.000 2.079 8 L HA -0.049 4.291 4.340 0.001 0.000 0.210 8 L C 3.092 179.972 176.870 0.017 0.000 1.081 8 L CA 1.801 56.657 54.840 0.026 0.000 0.752 8 L CB -1.224 40.848 42.059 0.023 0.000 0.896 8 L HN 0.996 nan 8.230 nan 0.000 0.433 9 T N -3.399 111.161 114.554 0.011 0.000 3.072 9 T HA 0.151 4.501 4.350 0.001 0.000 0.266 9 T C 1.514 176.215 174.700 0.002 0.000 1.127 9 T CA 0.723 62.827 62.100 0.006 0.000 1.107 9 T CB 0.294 69.164 68.868 0.004 0.000 0.910 9 T HN 0.562 nan 8.240 nan 0.000 0.513 10 G N 0.836 109.637 108.800 0.001 0.000 2.213 10 G HA2 -0.219 3.741 3.960 0.001 0.000 0.226 10 G HA3 -0.219 3.741 3.960 0.001 0.000 0.226 10 G C 0.067 174.957 174.900 -0.016 0.000 0.992 10 G CA -0.006 45.089 45.100 -0.008 0.000 0.632 10 G HN 0.709 nan 8.290 nan 0.000 0.511 11 K N 1.928 122.323 120.400 -0.010 0.000 2.416 11 K HA 0.385 4.706 4.320 0.001 0.000 0.283 11 K C -0.470 176.124 176.600 -0.010 0.000 1.037 11 K CA 0.538 56.819 56.287 -0.009 0.000 0.995 11 K CB 0.117 32.617 32.500 -0.001 0.000 0.938 11 K HN 0.170 nan 8.250 nan 0.000 0.475 12 T N 5.716 120.263 114.554 -0.011 0.000 2.794 12 T HA 0.444 4.795 4.350 0.001 0.000 0.280 12 T C 0.260 174.986 174.700 0.043 0.000 0.987 12 T CA -0.558 61.543 62.100 0.001 0.000 0.993 12 T CB 0.711 69.556 68.868 -0.038 0.000 0.939 12 T HN 0.431 nan 8.240 nan 0.000 0.449 13 I N 3.163 123.773 120.570 0.066 0.000 2.392 13 I HA 0.419 4.590 4.170 0.001 0.000 0.295 13 I C 0.791 176.987 176.117 0.133 0.000 0.985 13 I CA -0.821 60.523 61.300 0.073 0.000 1.221 13 I CB 1.672 39.695 38.000 0.038 0.000 1.366 13 I HN 0.612 nan 8.210 nan 0.000 0.467 14 T N 5.022 119.645 114.554 0.116 0.000 2.797 14 T HA 0.761 5.111 4.350 0.001 0.000 0.279 14 T C -0.686 173.999 174.700 -0.025 0.000 0.991 14 T CA -0.726 61.429 62.100 0.091 0.000 0.979 14 T CB 1.194 70.155 68.868 0.155 0.000 0.943 14 T HN 0.384 nan 8.240 nan 0.000 0.444 15 L N 1.960 123.113 121.223 -0.115 0.000 2.370 15 L HA 0.607 4.947 4.340 0.001 0.000 0.266 15 L C -0.134 176.655 176.870 -0.135 0.000 1.002 15 L CA -1.125 53.654 54.840 -0.100 0.000 0.818 15 L CB 2.274 44.282 42.059 -0.086 0.000 1.325 15 L HN 0.568 nan 8.230 nan 0.000 0.418 16 E N 2.725 122.869 120.200 -0.092 0.000 2.109 16 E HA 0.482 4.833 4.350 0.001 0.000 0.278 16 E C -0.873 175.682 176.600 -0.076 0.000 0.954 16 E CA -0.141 56.206 56.400 -0.088 0.000 0.779 16 E CB 1.772 31.436 29.700 -0.059 0.000 1.093 16 E HN 0.417 nan 8.360 nan 0.000 0.401 17 V N 0.541 120.403 119.914 -0.086 0.000 3.156 17 V HA 0.674 4.795 4.120 0.001 0.000 0.311 17 V C -0.460 175.597 176.094 -0.062 0.000 1.208 17 V CA -0.930 61.327 62.300 -0.070 0.000 1.063 17 V CB 2.450 34.225 31.823 -0.081 0.000 1.098 17 V HN 0.297 nan 8.190 nan 0.000 0.452 18 E N 0.491 120.661 120.200 -0.050 0.000 2.238 18 E HA 0.476 4.826 4.350 0.001 0.000 0.267 18 E C -2.431 174.144 176.600 -0.042 0.000 0.887 18 E CA -2.314 54.060 56.400 -0.042 0.000 0.769 18 E CB 1.974 31.655 29.700 -0.032 0.000 1.187 18 E HN 0.456 nan 8.360 nan 0.000 0.416 19 P HA -0.139 nan 4.420 nan 0.000 0.223 19 P C 0.941 178.224 177.300 -0.029 0.000 1.144 19 P CA 1.250 64.328 63.100 -0.036 0.000 0.783 19 P CB 0.305 31.986 31.700 -0.031 0.000 0.771 20 S N -3.316 112.369 115.700 -0.026 0.000 2.575 20 S HA 0.060 4.531 4.470 0.001 0.000 0.215 20 S C 0.673 175.262 174.600 -0.018 0.000 0.966 20 S CA -0.274 57.913 58.200 -0.022 0.000 0.911 20 S CB -0.562 62.626 63.200 -0.020 0.000 0.780 20 S HN -0.008 nan 8.310 nan 0.000 0.514 21 D N 3.793 124.180 120.400 -0.021 0.000 2.414 21 D HA 0.216 4.857 4.640 0.001 0.000 0.242 21 D C 0.644 176.941 176.300 -0.006 0.000 1.129 21 D CA 0.564 54.553 54.000 -0.017 0.000 0.885 21 D CB 1.451 42.235 40.800 -0.026 0.000 1.198 21 D HN 0.493 nan 8.370 nan 0.000 0.437 22 T N -0.838 113.717 114.554 0.002 0.000 2.874 22 T HA 0.230 4.580 4.350 0.001 0.000 0.281 22 T C 1.815 176.529 174.700 0.025 0.000 0.994 22 T CA -0.890 61.222 62.100 0.020 0.000 1.015 22 T CB 0.919 69.797 68.868 0.016 0.000 1.028 22 T HN 0.132 nan 8.240 nan 0.000 0.523 23 I N 1.449 122.050 120.570 0.052 0.000 2.286 23 I HA -0.141 4.029 4.170 0.001 0.000 0.248 23 I C 2.668 178.795 176.117 0.018 0.000 1.115 23 I CA 1.764 63.086 61.300 0.037 0.000 1.392 23 I CB -1.313 36.726 38.000 0.064 0.000 1.065 23 I HN 0.929 nan 8.210 nan 0.000 0.418 24 E N 0.825 121.038 120.200 0.022 0.000 2.153 24 E HA -0.218 4.132 4.350 0.001 0.000 0.194 24 E C 1.636 178.239 176.600 0.005 0.000 0.988 24 E CA 1.425 57.833 56.400 0.013 0.000 0.811 24 E CB -0.607 29.102 29.700 0.014 0.000 0.746 24 E HN 0.593 nan 8.360 nan 0.000 0.466 25 N N 0.795 119.497 118.700 0.002 0.000 2.106 25 N HA -0.119 4.621 4.740 0.001 0.000 0.188 25 N C 1.947 177.451 175.510 -0.010 0.000 1.029 25 N CA 1.302 54.349 53.050 -0.005 0.000 0.848 25 N CB 0.023 38.506 38.487 -0.008 0.000 1.007 25 N HN -0.010 nan 8.380 nan 0.000 0.423 26 V N 1.773 121.679 119.914 -0.013 0.000 2.407 26 V HA -0.215 3.906 4.120 0.001 0.000 0.248 26 V C 2.006 178.091 176.094 -0.014 0.000 1.055 26 V CA 1.605 63.892 62.300 -0.021 0.000 1.049 26 V CB -0.365 31.441 31.823 -0.030 0.000 0.662 26 V HN 0.274 nan 8.190 nan 0.000 0.455 27 K N 0.039 120.435 120.400 -0.007 0.000 2.211 27 K HA -0.031 4.289 4.320 0.001 0.000 0.203 27 K C 2.267 178.866 176.600 -0.003 0.000 1.050 27 K CA 1.196 57.481 56.287 -0.003 0.000 0.945 27 K CB -0.297 32.204 32.500 0.002 0.000 0.732 27 K HN 0.485 nan 8.250 nan 0.000 0.451 28 A N 1.848 124.666 122.820 -0.004 0.000 1.898 28 A HA -0.175 4.145 4.320 0.001 0.000 0.216 28 A C 1.859 179.440 177.584 -0.006 0.000 1.181 28 A CA 1.402 53.437 52.037 -0.004 0.000 0.620 28 A CB -0.195 18.802 19.000 -0.004 0.000 0.819 28 A HN 0.157 nan 8.150 nan 0.000 0.442 29 K N -0.438 119.956 120.400 -0.010 0.000 2.057 29 K HA -0.003 4.318 4.320 0.001 0.000 0.206 29 K C 1.759 178.354 176.600 -0.009 0.000 1.050 29 K CA 1.467 57.747 56.287 -0.012 0.000 0.935 29 K CB -0.338 32.150 32.500 -0.020 0.000 0.715 29 K HN 0.507 nan 8.250 nan 0.000 0.439 30 I N 1.302 121.868 120.570 -0.008 0.000 2.286 30 I HA -0.310 3.860 4.170 0.001 0.000 0.248 30 I C 2.820 178.936 176.117 -0.001 0.000 1.115 30 I CA 1.219 62.517 61.300 -0.004 0.000 1.392 30 I CB -0.214 37.785 38.000 -0.002 0.000 1.065 30 I HN 0.297 nan 8.210 nan 0.000 0.418 31 Q N 0.979 120.778 119.800 -0.001 0.000 2.079 31 Q HA -0.292 4.048 4.340 0.001 0.000 0.200 31 Q C 1.777 177.777 176.000 -0.000 0.000 0.974 31 Q CA 2.222 58.025 55.803 0.000 0.000 0.840 31 Q CB -0.084 28.654 28.738 0.001 0.000 0.898 31 Q HN 0.441 nan 8.270 nan 0.000 0.430 32 D N -0.154 120.245 120.400 -0.002 0.000 2.218 32 D HA -0.154 4.486 4.640 0.001 0.000 0.204 32 D C 1.805 178.104 176.300 -0.001 0.000 0.976 32 D CA 1.165 55.163 54.000 -0.002 0.000 0.853 32 D CB 0.131 40.929 40.800 -0.004 0.000 0.939 32 D HN 0.202 nan 8.370 nan 0.000 0.481 33 K N -0.580 119.819 120.400 -0.001 0.000 2.202 33 K HA 0.035 4.356 4.320 0.001 0.000 0.201 33 K C 1.294 177.895 176.600 0.002 0.000 1.051 33 K CA 0.521 56.808 56.287 0.000 0.000 0.977 33 K CB 0.408 32.908 32.500 -0.000 0.000 0.792 33 K HN -0.050 nan 8.250 nan 0.000 0.469 34 E N -0.716 119.485 120.200 0.003 0.000 2.473 34 E HA 0.090 4.440 4.350 0.001 0.000 0.204 34 E C 0.614 177.216 176.600 0.004 0.000 0.994 34 E CA 0.636 57.038 56.400 0.004 0.000 0.945 34 E CB 1.326 31.029 29.700 0.005 0.000 0.990 34 E HN 0.526 nan 8.360 nan 0.000 0.493 35 G N 2.135 110.937 108.800 0.003 0.000 2.148 35 G HA2 -0.286 3.674 3.960 0.001 0.000 0.254 35 G HA3 -0.286 3.674 3.960 0.001 0.000 0.254 35 G C 0.305 175.207 174.900 0.003 0.000 0.981 35 G CA 0.364 45.466 45.100 0.003 0.000 0.670 35 G HN 0.241 nan 8.290 nan 0.000 0.528 36 I N 1.518 122.090 120.570 0.004 0.000 2.325 36 I HA 0.304 4.474 4.170 0.001 0.000 0.291 36 I C -1.965 174.155 176.117 0.004 0.000 1.019 36 I CA -2.474 58.829 61.300 0.005 0.000 1.302 36 I CB 1.492 39.495 38.000 0.006 0.000 1.401 36 I HN -0.162 nan 8.210 nan 0.000 0.485 37 P HA 0.072 nan 4.420 nan 0.000 0.265 37 P C -2.074 175.230 177.300 0.005 0.000 1.193 37 P CA -0.946 62.157 63.100 0.004 0.000 0.765 37 P CB 0.192 31.895 31.700 0.005 0.000 0.823 38 P HA -0.187 nan 4.420 nan 0.000 0.219 38 P C 0.425 177.730 177.300 0.007 0.000 1.146 38 P CA 1.431 64.534 63.100 0.006 0.000 0.808 38 P CB -0.076 31.628 31.700 0.006 0.000 0.779 39 D N -1.024 119.380 120.400 0.007 0.000 2.218 39 D HA -0.150 4.491 4.640 0.001 0.000 0.204 39 D C 1.665 177.969 176.300 0.008 0.000 0.976 39 D CA 1.072 55.076 54.000 0.008 0.000 0.853 39 D CB -0.469 40.335 40.800 0.007 0.000 0.939 39 D HN 0.335 nan 8.370 nan 0.000 0.481 40 Q N -0.408 119.396 119.800 0.008 0.000 2.319 40 Q HA 0.140 4.480 4.340 0.001 0.000 0.202 40 Q C -0.081 175.925 176.000 0.010 0.000 0.896 40 Q CA 0.088 55.896 55.803 0.009 0.000 0.942 40 Q CB 0.529 29.271 28.738 0.008 0.000 1.083 40 Q HN 0.350 nan 8.270 nan 0.000 0.510 41 Q N 0.977 120.783 119.800 0.010 0.000 2.278 41 Q HA 0.389 4.729 4.340 0.001 0.000 0.257 41 Q C -0.685 175.322 176.000 0.012 0.000 0.928 41 Q CA -0.128 55.682 55.803 0.011 0.000 0.932 41 Q CB 1.390 30.133 28.738 0.009 0.000 1.221 41 Q HN 0.004 nan 8.270 nan 0.000 0.434 42 R N 2.634 123.143 120.500 0.016 0.000 2.393 42 R HA 0.463 4.803 4.340 0.001 0.000 0.315 42 R C -0.978 175.335 176.300 0.022 0.000 0.952 42 R CA -0.468 55.642 56.100 0.016 0.000 0.842 42 R CB 1.152 31.462 30.300 0.016 0.000 1.163 42 R HN 0.445 nan 8.270 nan 0.000 0.450 43 L N 4.991 126.221 121.223 0.012 0.000 2.296 43 L HA 0.502 4.842 4.340 0.001 0.000 0.286 43 L C -0.710 176.169 176.870 0.015 0.000 1.023 43 L CA -0.848 54.003 54.840 0.018 0.000 0.812 43 L CB 1.393 43.448 42.059 -0.008 0.000 1.223 43 L HN 0.422 nan 8.230 nan 0.000 0.421 44 I N 3.754 124.365 120.570 0.069 0.000 2.530 44 I HA 0.521 4.691 4.170 0.001 0.000 0.297 44 I C -0.783 175.437 176.117 0.172 0.000 1.011 44 I CA -0.255 61.083 61.300 0.063 0.000 1.107 44 I CB 1.810 39.828 38.000 0.030 0.000 1.285 44 I HN 0.283 nan 8.210 nan 0.000 0.436 45 F N 5.046 124.955 119.950 -0.069 0.000 2.635 45 F HA 0.613 5.141 4.527 0.000 0.000 0.314 45 F C 0.186 175.958 175.800 -0.048 0.000 1.119 45 F CA -0.554 57.423 58.000 -0.038 0.000 1.000 45 F CB 1.701 40.648 39.000 -0.087 0.000 1.278 45 F HN 0.687 nan 8.300 nan 0.000 0.446 46 A N 3.581 125.961 122.820 -0.733 0.000 2.687 46 A HA 0.210 4.530 4.320 0.001 0.000 0.299 46 A C 1.527 178.991 177.584 -0.200 0.000 1.497 46 A CA 1.569 53.314 52.037 -0.487 0.000 0.751 46 A CB -2.205 16.549 19.000 -0.410 0.000 1.048 46 A HN 2.798 nan 8.150 nan 0.000 0.464 47 G N -1.547 107.147 108.800 -0.176 0.000 2.153 47 G HA2 -0.134 3.827 3.960 0.001 0.000 0.252 47 G HA3 -0.134 3.827 3.960 0.001 0.000 0.252 47 G C -0.034 174.830 174.900 -0.061 0.000 0.994 47 G CA 1.506 46.540 45.100 -0.109 0.000 0.698 47 G HN 2.360 nan 8.290 nan 0.000 0.521 48 K N -1.518 118.854 120.400 -0.048 0.000 2.579 48 K HA 0.662 4.982 4.320 0.001 0.000 0.284 48 K C -0.661 175.925 176.600 -0.024 0.000 0.990 48 K CA -1.130 55.147 56.287 -0.017 0.000 0.880 48 K CB 1.192 33.704 32.500 0.020 0.000 1.488 48 K HN 0.121 nan 8.250 nan 0.000 0.425 49 Q N 1.845 121.636 119.800 -0.014 0.000 2.293 49 Q HA 0.300 4.640 4.340 0.001 0.000 0.251 49 Q C -0.907 175.059 176.000 -0.057 0.000 0.930 49 Q CA -0.689 55.100 55.803 -0.024 0.000 0.893 49 Q CB 0.808 29.544 28.738 -0.002 0.000 1.215 49 Q HN 0.539 nan 8.270 nan 0.000 0.425 50 L N 2.870 124.015 121.223 -0.129 0.000 2.375 50 L HA 0.369 4.709 4.340 0.001 0.000 0.271 50 L C -0.060 176.804 176.870 -0.011 0.000 1.107 50 L CA -0.459 54.234 54.840 -0.246 0.000 0.806 50 L CB 0.987 42.763 42.059 -0.472 0.000 1.146 50 L HN 0.616 nan 8.230 nan 0.000 0.447 51 E N 1.097 121.392 120.200 0.159 0.000 2.216 51 E HA 0.076 4.426 4.350 0.001 0.000 0.279 51 E C -0.278 176.405 176.600 0.139 0.000 0.997 51 E CA -0.734 55.754 56.400 0.147 0.000 0.817 51 E CB 1.546 31.344 29.700 0.164 0.000 1.096 51 E HN 0.492 nan 8.360 nan 0.000 0.393 52 D N 2.786 123.233 120.400 0.078 0.000 2.149 52 D HA -0.165 4.475 4.640 0.001 0.000 0.194 52 D C 1.760 178.096 176.300 0.060 0.000 1.001 52 D CA 1.525 55.561 54.000 0.059 0.000 0.849 52 D CB -0.269 40.553 40.800 0.037 0.000 0.939 52 D HN 0.720 nan 8.370 nan 0.000 0.449 53 G N -0.360 108.474 108.800 0.056 0.000 2.848 53 G HA2 -0.071 3.890 3.960 0.001 0.000 0.208 53 G HA3 -0.071 3.890 3.960 0.001 0.000 0.208 53 G C 0.548 175.466 174.900 0.030 0.000 1.152 53 G CA -0.044 45.078 45.100 0.036 0.000 0.789 53 G HN 0.112 nan 8.290 nan 0.000 0.531 54 R N -0.200 120.338 120.500 0.062 0.000 2.758 54 R HA 0.601 4.941 4.340 0.001 0.000 0.265 54 R C 0.554 176.881 176.300 0.044 0.000 1.016 54 R CA -0.451 55.656 56.100 0.011 0.000 1.040 54 R CB 0.618 30.868 30.300 -0.084 0.000 1.152 54 R HN 0.093 nan 8.270 nan 0.000 0.503 55 T N -2.108 112.434 114.554 -0.019 0.000 2.897 55 T HA 0.321 4.671 4.350 0.001 0.000 0.278 55 T C 1.304 176.036 174.700 0.055 0.000 0.981 55 T CA -0.838 61.268 62.100 0.009 0.000 0.973 55 T CB 0.554 69.408 68.868 -0.024 0.000 1.092 55 T HN 0.370 nan 8.240 nan 0.000 0.543 56 L N 0.429 121.674 121.223 0.036 0.000 2.141 56 L HA -0.058 4.282 4.340 0.001 0.000 0.209 56 L C 3.016 179.890 176.870 0.008 0.000 1.094 56 L CA 0.913 55.768 54.840 0.025 0.000 0.763 56 L CB -0.710 41.319 42.059 -0.050 0.000 0.908 56 L HN 0.734 nan 8.230 nan 0.000 0.437 57 S N -0.283 115.406 115.700 -0.017 0.000 2.382 57 S HA -0.166 4.305 4.470 0.001 0.000 0.228 57 S C 1.452 176.025 174.600 -0.044 0.000 1.027 57 S CA 1.197 59.381 58.200 -0.026 0.000 0.991 57 S CB -0.237 62.944 63.200 -0.031 0.000 0.823 57 S HN 0.463 nan 8.310 nan 0.000 0.469 58 D N -0.001 120.335 120.400 -0.107 0.000 2.264 58 D HA -0.059 4.581 4.640 0.001 0.000 0.208 58 D C 0.569 176.697 176.300 -0.286 0.000 0.966 58 D CA 1.004 54.865 54.000 -0.232 0.000 0.864 58 D CB -0.075 40.503 40.800 -0.370 0.000 0.933 58 D HN 0.477 nan 8.370 nan 0.000 0.499 59 Y N 0.106 120.406 120.300 0.001 0.000 2.507 59 Y HA 0.147 4.697 4.550 0.000 0.000 0.254 59 Y C 0.745 176.685 175.900 0.068 0.000 1.171 59 Y CA -0.651 57.477 58.100 0.046 0.000 1.238 59 Y CB -0.035 38.434 38.460 0.014 0.000 1.148 59 Y HN -0.177 nan 8.280 nan 0.000 0.525 60 N N 1.269 120.046 118.700 0.128 0.000 2.721 60 N HA -0.236 4.504 4.740 0.001 0.000 0.249 60 N C -0.698 174.859 175.510 0.078 0.000 1.072 60 N CA 0.447 53.560 53.050 0.105 0.000 0.710 60 N CB -1.149 37.425 38.487 0.144 0.000 0.993 60 N HN 0.380 nan 8.380 nan 0.000 0.547 61 I N 1.789 122.311 120.570 -0.079 0.000 2.347 61 I HA 0.029 4.199 4.170 0.001 0.000 0.294 61 I C 1.039 177.076 176.117 -0.133 0.000 1.090 61 I CA -0.172 60.940 61.300 -0.315 0.000 1.314 61 I CB 0.699 38.366 38.000 -0.555 0.000 1.423 61 I HN 0.016 nan 8.210 nan 0.000 0.503 62 Q N 6.288 126.061 119.800 -0.045 0.000 2.199 62 Q HA 0.313 4.653 4.340 0.001 0.000 0.205 62 Q C -0.111 175.869 176.000 -0.033 0.000 1.001 62 Q CA -0.913 54.881 55.803 -0.015 0.000 1.019 62 Q CB 0.725 29.485 28.738 0.035 0.000 1.132 62 Q HN 0.506 nan 8.270 nan 0.000 0.530 63 K N 0.205 120.590 120.400 -0.025 0.000 2.485 63 K HA -0.020 4.300 4.320 0.001 0.000 0.277 63 K C -0.388 176.209 176.600 -0.006 0.000 0.990 63 K CA 0.203 56.463 56.287 -0.045 0.000 0.994 63 K CB 0.445 32.930 32.500 -0.024 0.000 0.906 63 K HN 0.525 nan 8.250 nan 0.000 0.488 64 E N -0.282 119.881 120.200 -0.061 0.000 3.916 64 E HA -0.182 4.168 4.350 0.001 0.000 0.331 64 E C -0.863 175.887 176.600 0.250 0.000 0.729 64 E CA 1.465 57.943 56.400 0.129 0.000 1.222 64 E CB -1.318 28.527 29.700 0.243 0.000 1.633 64 E HN 0.699 nan 8.360 nan 0.000 0.437 65 S N 0.424 116.193 115.700 0.114 0.000 2.563 65 S HA 0.242 4.713 4.470 0.001 0.000 0.284 65 S C 0.237 175.001 174.600 0.273 0.000 1.331 65 S CA 0.414 58.738 58.200 0.208 0.000 1.047 65 S CB 1.007 64.246 63.200 0.065 0.000 0.859 65 S HN 0.182 nan 8.310 nan 0.000 0.514 66 T N 3.796 118.566 114.554 0.361 0.000 2.770 66 T HA 0.471 4.821 4.350 0.001 0.000 0.283 66 T C -0.594 174.283 174.700 0.295 0.000 0.988 66 T CA -0.509 61.762 62.100 0.284 0.000 0.957 66 T CB 0.513 69.480 68.868 0.165 0.000 0.930 66 T HN 0.179 nan 8.240 nan 0.000 0.443 67 L N 3.417 124.737 121.223 0.162 0.000 2.334 67 L HA 0.475 4.815 4.340 0.001 0.000 0.275 67 L C -0.162 176.730 176.870 0.037 0.000 1.036 67 L CA -0.493 54.460 54.840 0.188 0.000 0.807 67 L CB 0.990 43.092 42.059 0.071 0.000 1.231 67 L HN 0.639 nan 8.230 nan 0.000 0.438 68 H N 2.363 121.493 119.070 0.100 0.000 2.476 68 H HA 0.580 5.137 4.556 0.000 0.000 0.328 68 H C -0.874 174.476 175.328 0.037 0.000 1.073 68 H CA -0.494 55.588 56.048 0.058 0.000 1.229 68 H CB 1.519 31.305 29.762 0.039 0.000 1.432 68 H HN 0.329 nan 8.280 nan 0.000 0.477 69 L N 5.275 126.559 121.223 0.101 0.000 2.287 69 L HA 0.549 4.890 4.340 0.001 0.000 0.287 69 L C -0.888 176.020 176.870 0.062 0.000 1.022 69 L CA -0.763 54.116 54.840 0.064 0.000 0.814 69 L CB 0.855 42.933 42.059 0.033 0.000 1.217 69 L HN 0.528 nan 8.230 nan 0.000 0.420 70 V N 3.545 123.490 119.914 0.052 0.000 2.914 70 V HA 0.659 4.780 4.120 0.001 0.000 0.314 70 V C -0.655 175.455 176.094 0.026 0.000 1.084 70 V CA -0.877 61.446 62.300 0.039 0.000 0.963 70 V CB 1.869 33.714 31.823 0.036 0.000 1.025 70 V HN 0.700 nan 8.190 nan 0.000 0.432 71 L N 3.554 124.789 121.223 0.020 0.000 2.334 71 L HA 0.717 5.057 4.340 0.001 0.000 0.275 71 L C 0.334 177.212 176.870 0.012 0.000 1.036 71 L CA -0.601 54.248 54.840 0.015 0.000 0.807 71 L CB 1.668 43.735 42.059 0.013 0.000 1.231 71 L HN 0.900 nan 8.230 nan 0.000 0.438 72 R N 1.310 121.816 120.500 0.011 0.000 3.055 72 R HA 0.630 4.971 4.340 0.001 0.000 0.231 72 R C -0.917 175.388 176.300 0.008 0.000 1.443 72 R CA -0.743 55.362 56.100 0.009 0.000 1.063 72 R CB 1.138 31.444 30.300 0.009 0.000 1.514 72 R HN 0.335 nan 8.270 nan 0.000 0.510 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.340 4.340 0.001 0.000 0.249 73 L CA 0.000 54.844 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502