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 3jsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG 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 0.000 176.229 176.300 -0.118 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.081 0.000 0.000 2 Q N 1.947 121.649 119.800 -0.164 0.000 2.356 2 Q HA 0.888 5.230 4.340 0.003 0.000 0.270 2 Q C -1.641 174.129 176.000 -0.384 0.000 1.058 2 Q CA -0.829 54.827 55.803 -0.246 0.000 0.802 2 Q CB 2.492 31.082 28.738 -0.246 0.000 1.303 2 Q HN 0.743 nan 8.270 nan 0.000 0.444 3 I N -1.350 118.963 120.570 -0.429 0.000 3.239 3 I HA 0.688 4.860 4.170 0.003 0.000 0.314 3 I C -1.385 174.378 176.117 -0.589 0.000 1.126 3 I CA -1.333 59.666 61.300 -0.501 0.000 0.973 3 I CB 1.981 39.819 38.000 -0.271 0.000 1.252 3 I HN 0.535 nan 8.210 nan 0.000 0.463 4 F N 1.342 121.249 119.950 -0.072 0.000 2.532 4 F HA 0.699 5.227 4.527 0.002 0.000 0.321 4 F C -0.462 175.282 175.800 -0.094 0.000 1.089 4 F CA -1.109 56.849 58.000 -0.070 0.000 0.926 4 F CB 2.296 41.258 39.000 -0.062 0.000 1.168 4 F HN 0.074 nan 8.300 nan 0.000 0.459 5 V N 2.849 122.835 119.914 0.121 0.000 2.443 5 V HA 0.379 4.501 4.120 0.003 0.000 0.293 5 V C -0.534 175.566 176.094 0.009 0.000 1.021 5 V CA -0.935 61.378 62.300 0.022 0.000 0.848 5 V CB 1.622 33.452 31.823 0.012 0.000 0.998 5 V HN 0.683 nan 8.190 nan 0.000 0.424 6 K N 2.869 123.235 120.400 -0.057 0.000 2.207 6 K HA 0.734 5.055 4.320 0.003 0.000 0.255 6 K C -0.315 176.315 176.600 0.051 0.000 0.941 6 K CA -0.350 55.915 56.287 -0.035 0.000 0.825 6 K CB 1.918 34.346 32.500 -0.120 0.000 1.119 6 K HN 0.701 nan 8.250 nan 0.000 0.430 7 T N 3.031 117.623 114.554 0.064 0.000 2.936 7 T HA 0.233 4.585 4.350 0.003 0.000 0.282 7 T C 0.945 175.701 174.700 0.093 0.000 1.003 7 T CA -0.683 61.464 62.100 0.078 0.000 1.005 7 T CB 0.830 69.724 68.868 0.044 0.000 1.097 7 T HN 0.445 nan 8.240 nan 0.000 0.532 8 L N 0.691 121.957 121.223 0.071 0.000 2.478 8 L HA 0.102 4.443 4.340 0.003 0.000 0.223 8 L C 2.656 179.545 176.870 0.032 0.000 1.140 8 L CA 1.039 55.909 54.840 0.050 0.000 0.842 8 L CB -1.099 40.974 42.059 0.023 0.000 0.953 8 L HN 0.703 nan 8.230 nan 0.000 0.452 9 T N -1.066 113.505 114.554 0.029 0.000 2.915 9 T HA 0.077 4.428 4.350 0.003 0.000 0.269 9 T C 1.603 176.313 174.700 0.016 0.000 1.071 9 T CA 1.467 63.578 62.100 0.018 0.000 1.132 9 T CB -0.092 68.786 68.868 0.015 0.000 0.878 9 T HN 0.614 nan 8.240 nan 0.000 0.479 10 G N 0.614 109.428 108.800 0.024 0.000 2.316 10 G HA2 -0.188 3.774 3.960 0.003 0.000 0.203 10 G HA3 -0.188 3.774 3.960 0.003 0.000 0.203 10 G C 0.182 175.084 174.900 0.004 0.000 0.999 10 G CA 0.172 45.281 45.100 0.015 0.000 0.649 10 G HN 0.657 nan 8.290 nan 0.000 0.489 11 K N 2.057 122.461 120.400 0.008 0.000 2.530 11 K HA 0.415 4.737 4.320 0.003 0.000 0.280 11 K C -0.432 176.167 176.600 -0.001 0.000 1.004 11 K CA 1.289 57.578 56.287 0.003 0.000 1.071 11 K CB 0.139 32.645 32.500 0.010 0.000 0.876 11 K HN 0.154 nan 8.250 nan 0.000 0.487 12 T N 6.517 121.065 114.554 -0.010 0.000 2.906 12 T HA 0.395 4.747 4.350 0.003 0.000 0.302 12 T C -0.254 174.467 174.700 0.035 0.000 1.002 12 T CA -0.715 61.378 62.100 -0.012 0.000 0.988 12 T CB -0.120 68.693 68.868 -0.092 0.000 0.972 12 T HN 0.617 nan 8.240 nan 0.000 0.447 13 I N 0.636 121.250 120.570 0.073 0.000 3.076 13 I HA 0.926 5.098 4.170 0.003 0.000 0.313 13 I C 0.050 176.269 176.117 0.171 0.000 1.053 13 I CA -0.931 60.425 61.300 0.094 0.000 1.048 13 I CB 2.064 40.095 38.000 0.052 0.000 1.264 13 I HN 0.545 nan 8.210 nan 0.000 0.498 14 T N 1.118 115.743 114.554 0.117 0.000 2.876 14 T HA 0.730 5.081 4.350 0.003 0.000 0.289 14 T C -0.822 173.865 174.700 -0.023 0.000 1.014 14 T CA -0.757 61.377 62.100 0.057 0.000 0.986 14 T CB 1.597 70.489 68.868 0.041 0.000 1.021 14 T HN 0.619 nan 8.240 nan 0.000 0.458 15 L N 1.370 122.542 121.223 -0.084 0.000 2.354 15 L HA 0.725 5.067 4.340 0.003 0.000 0.269 15 L C -0.431 176.374 176.870 -0.108 0.000 1.005 15 L CA -1.194 53.600 54.840 -0.077 0.000 0.819 15 L CB 2.118 44.136 42.059 -0.068 0.000 1.311 15 L HN 0.683 nan 8.230 nan 0.000 0.423 16 E N 2.387 122.539 120.200 -0.079 0.000 2.081 16 E HA 0.512 4.863 4.350 0.003 0.000 0.276 16 E C -1.079 175.479 176.600 -0.071 0.000 0.950 16 E CA -0.547 55.805 56.400 -0.080 0.000 0.776 16 E CB 1.249 30.915 29.700 -0.057 0.000 1.094 16 E HN 0.399 nan 8.360 nan 0.000 0.402 17 V N 1.028 120.892 119.914 -0.083 0.000 3.126 17 V HA 0.729 4.851 4.120 0.003 0.000 0.314 17 V C -0.565 175.492 176.094 -0.062 0.000 1.138 17 V CA -0.982 61.276 62.300 -0.069 0.000 1.034 17 V CB 2.141 33.915 31.823 -0.081 0.000 1.075 17 V HN 0.490 nan 8.190 nan 0.000 0.442 18 E N 2.252 122.422 120.200 -0.049 0.000 2.183 18 E HA 0.467 4.819 4.350 0.003 0.000 0.271 18 E C -2.090 174.485 176.600 -0.041 0.000 0.919 18 E CA -2.467 53.908 56.400 -0.042 0.000 0.781 18 E CB 2.155 31.836 29.700 -0.031 0.000 1.140 18 E HN 0.592 nan 8.360 nan 0.000 0.402 19 P HA -0.182 nan 4.420 nan 0.000 0.220 19 P C 0.781 178.065 177.300 -0.026 0.000 1.144 19 P CA 1.208 64.287 63.100 -0.036 0.000 0.800 19 P CB 0.347 32.029 31.700 -0.030 0.000 0.772 20 S N -2.418 113.269 115.700 -0.023 0.000 2.634 20 S HA 0.093 4.564 4.470 0.003 0.000 0.221 20 S C 0.323 174.914 174.600 -0.015 0.000 0.952 20 S CA -0.546 57.643 58.200 -0.018 0.000 0.930 20 S CB -0.766 62.424 63.200 -0.017 0.000 0.780 20 S HN -0.080 nan 8.310 nan 0.000 0.498 21 D N 3.324 123.714 120.400 -0.017 0.000 2.304 21 D HA 0.348 4.990 4.640 0.003 0.000 0.250 21 D C 0.590 176.889 176.300 -0.001 0.000 1.107 21 D CA 0.204 54.195 54.000 -0.014 0.000 0.885 21 D CB 1.609 42.395 40.800 -0.024 0.000 1.192 21 D HN 0.451 nan 8.370 nan 0.000 0.436 22 T N -0.640 113.917 114.554 0.006 0.000 2.849 22 T HA 0.188 4.540 4.350 0.003 0.000 0.284 22 T C 1.682 176.399 174.700 0.028 0.000 1.004 22 T CA -0.795 61.319 62.100 0.024 0.000 1.021 22 T CB 0.702 69.583 68.868 0.020 0.000 1.013 22 T HN 0.137 nan 8.240 nan 0.000 0.527 23 I N 0.558 121.161 120.570 0.055 0.000 2.361 23 I HA -0.098 4.073 4.170 0.003 0.000 0.251 23 I C 2.648 178.778 176.117 0.022 0.000 1.133 23 I CA 1.300 62.625 61.300 0.041 0.000 1.413 23 I CB -1.232 36.810 38.000 0.070 0.000 1.073 23 I HN 0.875 nan 8.210 nan 0.000 0.424 24 E N 1.713 121.928 120.200 0.025 0.000 2.058 24 E HA -0.240 4.112 4.350 0.003 0.000 0.194 24 E C 1.777 178.382 176.600 0.007 0.000 0.997 24 E CA 1.706 58.116 56.400 0.016 0.000 0.801 24 E CB -0.158 29.552 29.700 0.017 0.000 0.746 24 E HN 0.598 nan 8.360 nan 0.000 0.450 25 N N -0.289 118.413 118.700 0.004 0.000 2.039 25 N HA -0.161 4.581 4.740 0.003 0.000 0.193 25 N C 2.109 177.614 175.510 -0.008 0.000 1.044 25 N CA 1.655 54.703 53.050 -0.003 0.000 0.847 25 N CB -0.103 38.380 38.487 -0.006 0.000 1.030 25 N HN -0.045 nan 8.380 nan 0.000 0.422 26 V N 1.609 121.516 119.914 -0.012 0.000 2.317 26 V HA -0.309 3.813 4.120 0.003 0.000 0.251 26 V C 2.103 178.188 176.094 -0.014 0.000 1.065 26 V CA 1.723 64.010 62.300 -0.021 0.000 1.049 26 V CB -0.463 31.341 31.823 -0.032 0.000 0.651 26 V HN 0.306 nan 8.190 nan 0.000 0.450 27 K N -0.167 120.229 120.400 -0.007 0.000 2.032 27 K HA -0.177 4.145 4.320 0.003 0.000 0.209 27 K C 2.227 178.825 176.600 -0.003 0.000 1.048 27 K CA 1.588 57.873 56.287 -0.003 0.000 0.927 27 K CB -0.454 32.048 32.500 0.002 0.000 0.712 27 K HN 0.506 nan 8.250 nan 0.000 0.441 28 A N 1.327 124.146 122.820 -0.003 0.000 2.070 28 A HA -0.165 4.157 4.320 0.003 0.000 0.220 28 A C 1.630 179.210 177.584 -0.006 0.000 1.159 28 A CA 1.376 53.412 52.037 -0.003 0.000 0.656 28 A CB -0.196 18.802 19.000 -0.003 0.000 0.800 28 A HN 0.207 nan 8.150 nan 0.000 0.453 29 K N -0.783 119.611 120.400 -0.009 0.000 2.418 29 K HA 0.235 4.557 4.320 0.003 0.000 0.195 29 K C 1.213 177.807 176.600 -0.009 0.000 1.035 29 K CA 0.500 56.780 56.287 -0.012 0.000 1.003 29 K CB -0.000 32.488 32.500 -0.019 0.000 0.793 29 K HN 0.522 nan 8.250 nan 0.000 0.494 30 I N 0.434 121.000 120.570 -0.006 0.000 3.035 30 I HA -0.136 4.036 4.170 0.003 0.000 0.271 30 I C 2.506 178.624 176.117 0.001 0.000 1.190 30 I CA 0.604 61.903 61.300 -0.002 0.000 1.472 30 I CB 0.121 38.121 38.000 -0.001 0.000 1.116 30 I HN 0.191 nan 8.210 nan 0.000 0.443 31 Q N 0.958 120.758 119.800 0.000 0.000 2.187 31 Q HA -0.193 4.149 4.340 0.003 0.000 0.199 31 Q C 1.363 177.364 176.000 0.001 0.000 0.957 31 Q CA 1.349 57.153 55.803 0.001 0.000 0.857 31 Q CB 0.229 28.968 28.738 0.001 0.000 0.929 31 Q HN 0.387 nan 8.270 nan 0.000 0.453 32 D N 0.904 121.304 120.400 -0.001 0.000 2.178 32 D HA -0.154 4.487 4.640 0.003 0.000 0.202 32 D C 1.277 177.577 176.300 -0.000 0.000 0.974 32 D CA 1.503 55.503 54.000 -0.001 0.000 0.841 32 D CB 0.099 40.897 40.800 -0.004 0.000 0.953 32 D HN 0.503 nan 8.370 nan 0.000 0.478 33 K N -0.513 119.887 120.400 0.000 0.000 2.373 33 K HA 0.217 4.538 4.320 0.003 0.000 0.200 33 K C 1.026 177.629 176.600 0.005 0.000 1.054 33 K CA 0.090 56.379 56.287 0.002 0.000 1.065 33 K CB 0.742 33.244 32.500 0.003 0.000 0.886 33 K HN -0.124 nan 8.250 nan 0.000 0.546 34 E N 0.605 120.807 120.200 0.005 0.000 2.514 34 E HA 0.089 4.441 4.350 0.003 0.000 0.215 34 E C 0.782 177.386 176.600 0.006 0.000 0.946 34 E CA 0.543 56.946 56.400 0.006 0.000 1.038 34 E CB 1.282 30.987 29.700 0.008 0.000 1.069 34 E HN 0.480 nan 8.360 nan 0.000 0.503 35 G N 2.426 111.229 108.800 0.004 0.000 2.189 35 G HA2 -0.303 3.659 3.960 0.003 0.000 0.267 35 G HA3 -0.303 3.659 3.960 0.003 0.000 0.267 35 G C 0.472 175.374 174.900 0.004 0.000 0.975 35 G CA 0.474 45.576 45.100 0.004 0.000 0.644 35 G HN 0.270 nan 8.290 nan 0.000 0.537 36 I N 2.143 122.716 120.570 0.005 0.000 2.533 36 I HA 0.195 4.367 4.170 0.003 0.000 0.284 36 I C -1.705 174.415 176.117 0.005 0.000 1.109 36 I CA -1.929 59.374 61.300 0.006 0.000 1.412 36 I CB 0.797 38.801 38.000 0.008 0.000 1.396 36 I HN -0.103 nan 8.210 nan 0.000 0.543 37 P HA 0.018 nan 4.420 nan 0.000 0.266 37 P C -1.910 175.393 177.300 0.006 0.000 1.195 37 P CA -0.927 62.176 63.100 0.005 0.000 0.768 37 P CB 0.072 31.775 31.700 0.005 0.000 0.838 38 P HA -0.165 nan 4.420 nan 0.000 0.219 38 P C 0.715 178.019 177.300 0.008 0.000 1.150 38 P CA 1.466 64.569 63.100 0.006 0.000 0.814 38 P CB -0.124 31.579 31.700 0.006 0.000 0.787 39 D N -0.370 120.035 120.400 0.007 0.000 2.378 39 D HA -0.130 4.512 4.640 0.003 0.000 0.227 39 D C 1.256 177.561 176.300 0.008 0.000 1.012 39 D CA 0.500 54.505 54.000 0.008 0.000 0.905 39 D CB -0.212 40.592 40.800 0.008 0.000 0.895 39 D HN 0.322 nan 8.370 nan 0.000 0.532 40 Q N -0.213 119.592 119.800 0.008 0.000 2.217 40 Q HA 0.114 4.455 4.340 0.003 0.000 0.217 40 Q C 0.151 176.157 176.000 0.010 0.000 0.844 40 Q CA -0.127 55.681 55.803 0.009 0.000 0.957 40 Q CB 0.959 29.702 28.738 0.008 0.000 1.127 40 Q HN 0.336 nan 8.270 nan 0.000 0.503 41 Q N 0.947 120.753 119.800 0.010 0.000 2.259 41 Q HA 0.320 4.661 4.340 0.003 0.000 0.249 41 Q C -0.434 175.573 176.000 0.012 0.000 0.914 41 Q CA 0.034 55.844 55.803 0.011 0.000 0.904 41 Q CB 1.007 29.751 28.738 0.009 0.000 1.213 41 Q HN -0.159 nan 8.270 nan 0.000 0.428 42 R N 2.566 123.075 120.500 0.014 0.000 2.500 42 R HA 0.423 4.765 4.340 0.003 0.000 0.299 42 R C -1.282 175.029 176.300 0.018 0.000 1.038 42 R CA -0.422 55.686 56.100 0.013 0.000 0.903 42 R CB 0.971 31.279 30.300 0.014 0.000 1.177 42 R HN 0.605 nan 8.270 nan 0.000 0.455 43 L N 4.500 125.727 121.223 0.006 0.000 2.309 43 L HA 0.612 4.954 4.340 0.003 0.000 0.282 43 L C 0.099 176.977 176.870 0.013 0.000 1.036 43 L CA -0.661 54.186 54.840 0.011 0.000 0.806 43 L CB 1.382 43.430 42.059 -0.018 0.000 1.220 43 L HN 0.408 nan 8.230 nan 0.000 0.429 44 I N 2.514 123.129 120.570 0.075 0.000 2.608 44 I HA 0.449 4.621 4.170 0.003 0.000 0.295 44 I C -1.262 174.984 176.117 0.214 0.000 1.049 44 I CA -0.542 60.814 61.300 0.093 0.000 1.063 44 I CB 2.398 40.452 38.000 0.090 0.000 1.248 44 I HN 0.338 nan 8.210 nan 0.000 0.424 45 F N 5.104 125.025 119.950 -0.048 0.000 2.588 45 F HA 0.615 5.143 4.527 0.002 0.000 0.318 45 F C 0.232 176.027 175.800 -0.008 0.000 1.155 45 F CA -0.693 57.297 58.000 -0.017 0.000 0.967 45 F CB 1.744 40.699 39.000 -0.075 0.000 1.236 45 F HN 0.640 nan 8.300 nan 0.000 0.455 46 A N 3.826 126.299 122.820 -0.578 0.000 2.667 46 A HA 0.202 4.524 4.320 0.003 0.000 0.298 46 A C 1.610 179.087 177.584 -0.177 0.000 1.483 46 A CA 1.485 53.261 52.037 -0.435 0.000 0.738 46 A CB -2.116 16.587 19.000 -0.495 0.000 1.067 46 A HN 2.749 nan 8.150 nan 0.000 0.451 47 G N -1.391 107.339 108.800 -0.116 0.000 2.200 47 G HA2 -0.325 3.637 3.960 0.003 0.000 0.267 47 G HA3 -0.325 3.637 3.960 0.003 0.000 0.267 47 G C 0.112 174.987 174.900 -0.043 0.000 0.993 47 G CA 1.483 46.541 45.100 -0.071 0.000 0.701 47 G HN 1.312 nan 8.290 nan 0.000 0.524 48 K N -0.020 120.359 120.400 -0.036 0.000 2.316 48 K HA 0.456 4.778 4.320 0.003 0.000 0.251 48 K C 0.195 176.772 176.600 -0.038 0.000 0.934 48 K CA -0.727 55.548 56.287 -0.020 0.000 0.802 48 K CB 1.660 34.163 32.500 0.004 0.000 1.171 48 K HN 0.260 nan 8.250 nan 0.000 0.426 49 Q N 2.191 121.976 119.800 -0.026 0.000 2.327 49 Q HA 0.247 4.589 4.340 0.003 0.000 0.254 49 Q C -0.429 175.519 176.000 -0.087 0.000 0.952 49 Q CA -0.081 55.702 55.803 -0.035 0.000 0.884 49 Q CB 0.718 29.453 28.738 -0.005 0.000 1.224 49 Q HN 0.324 nan 8.270 nan 0.000 0.422 50 L N 1.605 122.741 121.223 -0.146 0.000 2.344 50 L HA 0.409 4.750 4.340 0.003 0.000 0.272 50 L C 0.170 177.035 176.870 -0.009 0.000 1.035 50 L CA -0.923 53.754 54.840 -0.272 0.000 0.807 50 L CB 1.013 42.790 42.059 -0.471 0.000 1.237 50 L HN 0.443 nan 8.230 nan 0.000 0.442 51 E N 0.795 121.105 120.200 0.184 0.000 2.191 51 E HA 0.103 4.455 4.350 0.003 0.000 0.278 51 E C -0.162 176.528 176.600 0.150 0.000 0.972 51 E CA -0.492 56.012 56.400 0.172 0.000 0.804 51 E CB 1.712 31.531 29.700 0.197 0.000 1.110 51 E HN 0.470 nan 8.360 nan 0.000 0.394 52 D N 2.594 123.045 120.400 0.086 0.000 2.170 52 D HA -0.184 4.457 4.640 0.003 0.000 0.193 52 D C 1.674 178.012 176.300 0.063 0.000 1.004 52 D CA 1.879 55.917 54.000 0.063 0.000 0.860 52 D CB -0.102 40.722 40.800 0.040 0.000 0.931 52 D HN 0.710 nan 8.370 nan 0.000 0.448 53 G N 0.920 109.756 108.800 0.061 0.000 2.394 53 G HA2 -0.158 3.804 3.960 0.003 0.000 0.214 53 G HA3 -0.158 3.804 3.960 0.003 0.000 0.214 53 G C 0.864 175.787 174.900 0.038 0.000 1.176 53 G CA -0.002 45.121 45.100 0.040 0.000 0.786 53 G HN 0.103 nan 8.290 nan 0.000 0.533 54 R N 0.908 121.440 120.500 0.054 0.000 2.873 54 R HA 0.194 4.536 4.340 0.003 0.000 0.267 54 R C 0.702 177.034 176.300 0.053 0.000 1.009 54 R CA 0.437 56.534 56.100 -0.005 0.000 1.152 54 R CB -0.796 29.424 30.300 -0.133 0.000 1.047 54 R HN 0.380 nan 8.270 nan 0.000 0.470 55 T N -2.773 111.783 114.554 0.002 0.000 2.948 55 T HA 0.396 4.748 4.350 0.003 0.000 0.285 55 T C 1.765 176.510 174.700 0.077 0.000 1.019 55 T CA -0.995 61.123 62.100 0.030 0.000 1.013 55 T CB 0.947 69.811 68.868 -0.007 0.000 1.117 55 T HN 0.389 nan 8.240 nan 0.000 0.533 56 L N 0.830 122.086 121.223 0.054 0.000 2.042 56 L HA -0.106 4.236 4.340 0.003 0.000 0.210 56 L C 3.148 180.043 176.870 0.041 0.000 1.076 56 L CA 1.665 56.532 54.840 0.045 0.000 0.749 56 L CB -0.900 41.136 42.059 -0.039 0.000 0.893 56 L HN 0.900 nan 8.230 nan 0.000 0.432 57 S N -0.041 115.662 115.700 0.006 0.000 2.380 57 S HA -0.250 4.222 4.470 0.003 0.000 0.229 57 S C 1.604 176.199 174.600 -0.007 0.000 1.043 57 S CA 1.974 60.173 58.200 -0.002 0.000 1.038 57 S CB -0.292 62.899 63.200 -0.015 0.000 0.872 57 S HN 0.420 nan 8.310 nan 0.000 0.456 58 D N -0.086 120.280 120.400 -0.057 0.000 2.123 58 D HA -0.100 4.541 4.640 0.003 0.000 0.196 58 D C 1.228 177.423 176.300 -0.175 0.000 0.992 58 D CA 1.401 55.299 54.000 -0.171 0.000 0.833 58 D CB -0.420 40.182 40.800 -0.330 0.000 0.954 58 D HN 0.646 nan 8.370 nan 0.000 0.455 59 Y N 0.072 120.403 120.300 0.051 0.000 2.490 59 Y HA 0.110 4.661 4.550 0.002 0.000 0.281 59 Y C 0.507 176.500 175.900 0.154 0.000 1.174 59 Y CA -0.086 58.085 58.100 0.117 0.000 1.295 59 Y CB -0.311 38.242 38.460 0.155 0.000 1.062 59 Y HN -0.041 nan 8.280 nan 0.000 0.522 60 N N 1.368 120.180 118.700 0.187 0.000 2.726 60 N HA -0.219 4.523 4.740 0.003 0.000 0.253 60 N C -1.032 174.565 175.510 0.144 0.000 1.059 60 N CA -0.118 53.020 53.050 0.146 0.000 0.701 60 N CB -1.011 37.574 38.487 0.165 0.000 0.899 60 N HN 0.318 nan 8.380 nan 0.000 0.548 61 I N 2.252 122.815 120.570 -0.011 0.000 2.304 61 I HA 0.160 4.332 4.170 0.003 0.000 0.291 61 I C 0.809 176.851 176.117 -0.125 0.000 1.018 61 I CA -0.606 60.552 61.300 -0.236 0.000 1.260 61 I CB 1.376 39.078 38.000 -0.498 0.000 1.390 61 I HN 0.195 nan 8.210 nan 0.000 0.475 62 Q N 5.941 125.701 119.800 -0.067 0.000 2.173 62 Q HA 0.394 4.736 4.340 0.003 0.000 0.186 62 Q C -0.066 175.889 176.000 -0.076 0.000 1.018 62 Q CA -0.791 54.989 55.803 -0.039 0.000 1.064 62 Q CB 0.417 29.164 28.738 0.015 0.000 1.130 62 Q HN 0.582 nan 8.270 nan 0.000 0.553 63 R N -0.110 120.353 120.500 -0.061 0.000 2.543 63 R HA 0.173 4.515 4.340 0.003 0.000 0.277 63 R C -0.509 175.739 176.300 -0.088 0.000 1.074 63 R CA -0.055 55.987 56.100 -0.096 0.000 1.076 63 R CB 0.204 30.459 30.300 -0.075 0.000 0.993 63 R HN 0.628 nan 8.270 nan 0.000 0.459 64 E N -0.095 119.990 120.200 -0.192 0.000 2.971 64 E HA -0.186 4.165 4.350 0.003 0.000 0.278 64 E C -0.910 175.726 176.600 0.061 0.000 1.009 64 E CA 1.091 57.397 56.400 -0.155 0.000 0.862 64 E CB -0.978 28.750 29.700 0.045 0.000 1.436 64 E HN 0.696 nan 8.360 nan 0.000 0.434 65 S N 0.234 115.920 115.700 -0.023 0.000 2.580 65 S HA 0.329 4.801 4.470 0.003 0.000 0.274 65 S C 0.179 174.845 174.600 0.110 0.000 1.329 65 S CA -0.232 58.003 58.200 0.057 0.000 1.036 65 S CB 1.212 64.322 63.200 -0.149 0.000 0.919 65 S HN 0.178 nan 8.310 nan 0.000 0.515 66 T N 3.909 118.606 114.554 0.237 0.000 2.756 66 T HA 0.455 4.807 4.350 0.003 0.000 0.290 66 T C -0.215 174.565 174.700 0.133 0.000 0.985 66 T CA -0.464 61.742 62.100 0.176 0.000 0.955 66 T CB 0.223 69.167 68.868 0.127 0.000 0.930 66 T HN 0.332 nan 8.240 nan 0.000 0.451 67 L N 3.204 124.424 121.223 -0.005 0.000 2.344 67 L HA 0.515 4.857 4.340 0.003 0.000 0.272 67 L C 0.294 177.080 176.870 -0.140 0.000 1.035 67 L CA -1.093 53.758 54.840 0.019 0.000 0.807 67 L CB 1.055 43.087 42.059 -0.046 0.000 1.237 67 L HN 0.558 nan 8.230 nan 0.000 0.442 68 H N 2.195 121.325 119.070 0.100 0.000 2.469 68 H HA 0.420 4.978 4.556 0.003 0.000 0.342 68 H C -1.013 174.336 175.328 0.035 0.000 1.115 68 H CA -0.677 55.407 56.048 0.061 0.000 1.204 68 H CB 2.698 32.490 29.762 0.050 0.000 1.492 68 H HN 0.194 nan 8.280 nan 0.000 0.499 69 L N 3.294 124.601 121.223 0.140 0.000 2.334 69 L HA 0.503 4.844 4.340 0.003 0.000 0.276 69 L C -1.076 175.839 176.870 0.076 0.000 1.014 69 L CA -0.594 54.295 54.840 0.081 0.000 0.815 69 L CB 1.614 43.701 42.059 0.047 0.000 1.268 69 L HN 0.344 nan 8.230 nan 0.000 0.428 70 V N 4.984 124.927 119.914 0.049 0.000 2.851 70 V HA 0.485 4.607 4.120 0.003 0.000 0.307 70 V C -1.004 175.104 176.094 0.024 0.000 1.129 70 V CA -0.671 61.649 62.300 0.034 0.000 0.932 70 V CB 1.906 33.745 31.823 0.027 0.000 1.024 70 V HN 0.508 nan 8.190 nan 0.000 0.426 71 L N 3.870 125.104 121.223 0.019 0.000 2.334 71 L HA 0.662 5.004 4.340 0.003 0.000 0.272 71 L C 0.617 177.494 176.870 0.011 0.000 1.020 71 L CA -0.388 54.461 54.840 0.014 0.000 0.812 71 L CB 1.206 43.273 42.059 0.013 0.000 1.264 71 L HN 0.533 nan 8.230 nan 0.000 0.439 72 R N 0.975 121.481 120.500 0.010 0.000 2.652 72 R HA 0.365 4.707 4.340 0.003 0.000 0.272 72 R C 0.729 177.033 176.300 0.007 0.000 1.162 72 R CA -0.327 55.778 56.100 0.008 0.000 1.199 72 R CB 0.518 30.823 30.300 0.008 0.000 1.166 72 R HN 0.574 nan 8.270 nan 0.000 0.597 73 L N 0.187 121.413 121.223 0.006 0.000 2.547 73 L HA 0.196 4.538 4.340 0.003 0.000 0.218 73 L C 2.413 179.286 176.870 0.005 0.000 1.048 73 L CA 0.298 55.141 54.840 0.005 0.000 0.859 73 L CB -0.106 41.956 42.059 0.004 0.000 1.128 73 L HN 0.453 nan 8.230 nan 0.000 0.483 74 R N 0.565 121.068 120.500 0.005 0.000 2.048 74 R HA 0.163 4.505 4.340 0.003 0.000 0.221 74 R C 0.412 176.715 176.300 0.005 0.000 1.174 74 R CA 0.759 56.861 56.100 0.005 0.000 0.971 74 R CB -0.219 30.083 30.300 0.005 0.000 0.863 74 R HN 0.295 nan 8.270 nan 0.000 0.439 75 G N 0.945 109.748 108.800 0.006 0.000 3.144 75 G HA2 -0.165 3.796 3.960 0.003 0.000 0.247 75 G HA3 -0.165 3.796 3.960 0.003 0.000 0.247 75 G C 0.253 175.157 174.900 0.006 0.000 0.899 75 G CA -0.085 45.018 45.100 0.006 0.000 0.822 75 G HN 0.537 nan 8.290 nan 0.000 0.362 76 G N 0.000 108.804 108.800 0.006 0.000 5.446 76 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 76 G CA 0.000 45.103 45.100 0.006 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925