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 2a1b_1_E DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE GVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI RYTEEVEQFR DATA SEQUENCE T 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 I N 1.078 121.664 120.570 0.027 0.000 3.184 3 I HA 0.307 4.477 4.170 0.000 0.000 0.333 3 I C 0.924 177.053 176.117 0.020 0.000 1.214 3 I CA 0.269 61.585 61.300 0.027 0.000 1.465 3 I CB -0.566 37.461 38.000 0.045 0.000 1.308 3 I HN 0.603 nan 8.210 nan 0.000 0.525 4 A N 5.461 128.289 122.820 0.013 0.000 2.630 4 A HA 0.120 4.440 4.320 0.000 0.000 0.231 4 A C 0.141 177.730 177.584 0.009 0.000 1.023 4 A CA 0.573 52.614 52.037 0.006 0.000 0.773 4 A CB 0.045 19.044 19.000 -0.001 0.000 0.923 4 A HN 1.214 nan 8.150 nan 0.000 0.497 5 V N 3.078 122.996 119.914 0.007 0.000 2.448 5 V HA 0.737 4.857 4.120 0.000 0.000 0.295 5 V C 0.458 176.559 176.094 0.012 0.000 1.025 5 V CA 0.413 62.720 62.300 0.011 0.000 0.859 5 V CB 1.490 33.320 31.823 0.012 0.000 0.988 5 V HN 1.517 nan 8.190 nan 0.000 0.431 6 G N 7.703 116.513 108.800 0.015 0.000 2.544 6 G HA2 0.693 4.653 3.960 0.000 0.000 0.313 6 G HA3 0.693 4.653 3.960 0.000 0.000 0.313 6 G C -0.795 174.122 174.900 0.029 0.000 1.316 6 G CA -0.725 44.384 45.100 0.014 0.000 0.944 6 G HN 1.055 nan 8.290 nan 0.000 0.489 7 M N 2.041 121.665 119.600 0.040 0.000 2.593 7 M HA 0.823 5.303 4.480 0.000 0.000 0.290 7 M C -1.664 174.666 176.300 0.050 0.000 1.244 7 M CA -1.231 54.098 55.300 0.048 0.000 0.857 7 M CB 2.964 35.597 32.600 0.055 0.000 1.738 7 M HN 0.440 nan 8.290 nan 0.000 0.461 8 I N 1.102 121.699 120.570 0.046 0.000 2.649 8 I HA 0.435 4.605 4.170 0.000 0.000 0.289 8 I C -1.373 174.770 176.117 0.043 0.000 1.222 8 I CA -0.110 61.215 61.300 0.040 0.000 1.046 8 I CB 2.335 40.350 38.000 0.025 0.000 1.272 8 I HN 1.068 nan 8.210 nan 0.000 0.425 9 E N 4.729 124.954 120.200 0.042 0.000 2.314 9 E HA 0.608 4.958 4.350 0.000 0.000 0.262 9 E C -1.116 175.506 176.600 0.037 0.000 1.093 9 E CA -0.224 56.203 56.400 0.045 0.000 0.908 9 E CB 1.647 31.370 29.700 0.038 0.000 1.091 9 E HN 0.651 nan 8.360 nan 0.000 0.425 10 T N 1.034 115.614 114.554 0.043 0.000 2.893 10 T HA 0.290 4.640 4.350 0.000 0.000 0.337 10 T C -1.710 173.018 174.700 0.047 0.000 1.587 10 T CA -0.686 61.434 62.100 0.033 0.000 1.066 10 T CB 1.014 69.892 68.868 0.016 0.000 1.414 10 T HN 0.460 nan 8.240 nan 0.000 0.488 11 R N 1.480 122.003 120.500 0.038 0.000 2.207 11 R HA 0.626 4.966 4.340 0.000 0.000 0.334 11 R C 0.204 176.534 176.300 0.051 0.000 1.013 11 R CA 1.060 57.187 56.100 0.046 0.000 0.858 11 R CB 0.588 30.908 30.300 0.034 0.000 1.094 11 R HN 1.162 nan 8.270 nan 0.000 0.457 12 G N 2.909 111.757 108.800 0.080 0.000 2.674 12 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 12 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 12 G C -0.536 174.444 174.900 0.133 0.000 1.195 12 G CA -0.431 44.727 45.100 0.098 0.000 0.776 12 G HN 0.556 nan 8.290 nan 0.000 0.654 13 F N 2.589 122.545 119.950 0.010 0.000 2.317 13 F HA 0.257 4.784 4.527 0.000 0.000 0.293 13 F C 0.009 175.787 175.800 -0.038 0.000 1.085 13 F CA 1.287 59.279 58.000 -0.013 0.000 1.390 13 F CB -0.229 38.761 39.000 -0.018 0.000 1.077 13 F HN 0.352 nan 8.300 nan 0.000 0.517 14 P HA -0.095 nan 4.420 nan 0.000 0.220 14 P C 1.235 178.423 177.300 -0.186 0.000 1.148 14 P CA 1.950 64.960 63.100 -0.150 0.000 0.803 14 P CB -0.177 31.518 31.700 -0.008 0.000 0.782 15 A N -1.005 121.739 122.820 -0.127 0.000 2.072 15 A HA -0.025 4.295 4.320 0.000 0.000 0.216 15 A C 2.219 179.722 177.584 -0.136 0.000 1.156 15 A CA 0.827 52.803 52.037 -0.100 0.000 0.701 15 A CB -1.339 17.634 19.000 -0.045 0.000 0.816 15 A HN 0.108 nan 8.150 nan 0.000 0.458 16 V N -0.358 119.436 119.914 -0.200 0.000 2.719 16 V HA -0.117 4.003 4.120 0.000 0.000 0.252 16 V C 2.338 178.256 176.094 -0.293 0.000 1.065 16 V CA 1.813 63.995 62.300 -0.198 0.000 1.086 16 V CB -0.003 31.725 31.823 -0.157 0.000 0.700 16 V HN 0.332 nan 8.190 nan 0.000 0.467 17 V N 0.123 119.755 119.914 -0.470 0.000 2.379 17 V HA -0.145 3.976 4.120 0.000 0.000 0.245 17 V C 2.522 178.480 176.094 -0.226 0.000 1.044 17 V CA 2.041 64.084 62.300 -0.429 0.000 1.036 17 V CB -0.630 30.865 31.823 -0.547 0.000 0.664 17 V HN 0.634 nan 8.190 nan 0.000 0.453 18 E N 1.125 121.214 120.200 -0.185 0.000 2.204 18 E HA -0.136 4.214 4.350 0.000 0.000 0.194 18 E C 2.015 178.565 176.600 -0.084 0.000 0.989 18 E CA 1.541 57.875 56.400 -0.112 0.000 0.824 18 E CB -0.367 29.279 29.700 -0.090 0.000 0.756 18 E HN 0.510 nan 8.360 nan 0.000 0.477 19 A N 0.563 123.329 122.820 -0.090 0.000 1.897 19 A HA 0.125 4.445 4.320 0.000 0.000 0.215 19 A C 2.407 179.962 177.584 -0.050 0.000 1.181 19 A CA 1.641 53.644 52.037 -0.057 0.000 0.620 19 A CB -0.800 18.171 19.000 -0.049 0.000 0.821 19 A HN 0.360 nan 8.150 nan 0.000 0.443 20 A N -0.245 122.533 122.820 -0.070 0.000 1.929 20 A HA -0.128 4.192 4.320 0.000 0.000 0.216 20 A C 1.798 179.356 177.584 -0.043 0.000 1.176 20 A CA 1.949 53.956 52.037 -0.050 0.000 0.628 20 A CB -0.578 18.380 19.000 -0.070 0.000 0.816 20 A HN 0.484 nan 8.150 nan 0.000 0.444 21 D N -0.639 119.725 120.400 -0.059 0.000 2.219 21 D HA -0.061 4.579 4.640 0.000 0.000 0.205 21 D C 2.099 178.381 176.300 -0.029 0.000 0.970 21 D CA 1.439 55.413 54.000 -0.043 0.000 0.851 21 D CB 0.121 40.890 40.800 -0.052 0.000 0.943 21 D HN 0.373 nan 8.370 nan 0.000 0.488 22 S N -0.597 115.085 115.700 -0.030 0.000 2.329 22 S HA -0.108 4.362 4.470 0.000 0.000 0.215 22 S C 2.042 176.634 174.600 -0.013 0.000 1.031 22 S CA 0.934 59.121 58.200 -0.021 0.000 0.985 22 S CB -0.292 62.895 63.200 -0.022 0.000 0.917 22 S HN 0.281 nan 8.310 nan 0.000 0.441 23 M N 1.008 120.602 119.600 -0.011 0.000 2.113 23 M HA -0.143 4.337 4.480 0.000 0.000 0.255 23 M C 2.234 178.535 176.300 0.001 0.000 1.073 23 M CA 1.397 56.695 55.300 -0.003 0.000 1.091 23 M CB -0.820 31.781 32.600 0.001 0.000 1.309 23 M HN 0.207 nan 8.290 nan 0.000 0.407 24 V N 0.137 120.051 119.914 0.001 0.000 2.913 24 V HA -0.214 3.906 4.120 0.000 0.000 0.260 24 V C 1.983 178.078 176.094 0.002 0.000 1.098 24 V CA 1.796 64.100 62.300 0.006 0.000 1.121 24 V CB -0.423 31.404 31.823 0.007 0.000 0.714 24 V HN 0.442 nan 8.190 nan 0.000 0.487 25 K N -0.367 120.031 120.400 -0.003 0.000 2.214 25 K HA 0.253 4.573 4.320 0.000 0.000 0.201 25 K C 2.120 178.718 176.600 -0.003 0.000 1.049 25 K CA 0.918 57.202 56.287 -0.004 0.000 0.978 25 K CB -0.174 32.321 32.500 -0.008 0.000 0.842 25 K HN 0.396 nan 8.250 nan 0.000 0.474 26 A N 1.359 124.176 122.820 -0.004 0.000 2.172 26 A HA 0.149 4.469 4.320 0.000 0.000 0.216 26 A C 0.867 178.450 177.584 -0.002 0.000 1.154 26 A CA 1.332 53.367 52.037 -0.004 0.000 0.701 26 A CB -0.160 18.837 19.000 -0.005 0.000 0.789 26 A HN 0.317 nan 8.150 nan 0.000 0.465 27 A N -1.704 121.116 122.820 0.001 0.000 2.557 27 A HA 0.663 4.983 4.320 0.000 0.000 0.292 27 A C -0.541 177.047 177.584 0.006 0.000 1.139 27 A CA -0.751 51.287 52.037 0.003 0.000 0.665 27 A CB 0.449 19.451 19.000 0.003 0.000 1.285 27 A HN 0.003 nan 8.150 nan 0.000 0.433 28 R N 0.958 121.463 120.500 0.008 0.000 4.496 28 R HA 0.302 4.643 4.340 0.000 0.000 0.211 28 R C -0.272 176.039 176.300 0.018 0.000 1.738 28 R CA 0.269 56.376 56.100 0.011 0.000 1.528 28 R CB -0.797 29.509 30.300 0.010 0.000 1.414 28 R HN 0.734 nan 8.270 nan 0.000 0.812 29 V N -2.187 117.740 119.914 0.021 0.000 2.715 29 V HA 0.564 4.684 4.120 0.000 0.000 0.310 29 V C 0.149 176.267 176.094 0.041 0.000 1.054 29 V CA -0.730 61.589 62.300 0.032 0.000 0.928 29 V CB 2.270 34.109 31.823 0.027 0.000 1.007 29 V HN 0.103 nan 8.190 nan 0.000 0.437 30 T N 5.851 120.443 114.554 0.064 0.000 2.743 30 T HA 0.467 4.817 4.350 0.000 0.000 0.292 30 T C -0.307 174.448 174.700 0.092 0.000 0.972 30 T CA -0.107 62.041 62.100 0.079 0.000 0.967 30 T CB 0.919 69.855 68.868 0.113 0.000 0.926 30 T HN 0.843 nan 8.240 nan 0.000 0.459 31 L N 6.879 128.146 121.223 0.074 0.000 2.530 31 L HA 0.169 4.510 4.340 0.000 0.000 0.273 31 L C 1.300 178.236 176.870 0.109 0.000 1.141 31 L CA 0.336 55.222 54.840 0.077 0.000 0.905 31 L CB 0.094 42.188 42.059 0.058 0.000 1.202 31 L HN 0.570 nan 8.230 nan 0.000 0.473 32 V N 2.882 122.865 119.914 0.114 0.000 2.725 32 V HA 0.648 4.768 4.120 0.000 0.000 0.247 32 V C 0.911 177.076 176.094 0.118 0.000 1.058 32 V CA 0.907 63.286 62.300 0.132 0.000 1.080 32 V CB -0.818 31.047 31.823 0.071 0.000 0.713 32 V HN 1.023 nan 8.190 nan 0.000 0.465 33 G N -0.519 108.352 108.800 0.118 0.000 2.316 33 G HA2 0.425 4.385 3.960 0.000 0.000 0.296 33 G HA3 0.425 4.385 3.960 0.000 0.000 0.296 33 G C -1.848 173.172 174.900 0.200 0.000 1.399 33 G CA -0.292 44.898 45.100 0.150 0.000 0.833 33 G HN 1.067 nan 8.290 nan 0.000 0.565 34 Y N -0.132 120.204 120.300 0.060 0.000 2.391 34 Y HA 0.847 5.397 4.550 0.000 0.000 0.341 34 Y C -0.657 175.281 175.900 0.064 0.000 0.965 34 Y CA -1.270 56.870 58.100 0.067 0.000 1.067 34 Y CB 2.525 41.045 38.460 0.101 0.000 1.199 34 Y HN 0.599 nan 8.280 nan 0.000 0.450 35 E N 3.632 123.786 120.200 -0.077 0.000 2.179 35 E HA 0.418 4.768 4.350 0.000 0.000 0.275 35 E C -1.633 174.890 176.600 -0.129 0.000 0.945 35 E CA -0.833 55.463 56.400 -0.174 0.000 0.792 35 E CB 1.277 30.940 29.700 -0.061 0.000 1.125 35 E HN 0.686 nan 8.360 nan 0.000 0.397 36 K N 4.574 124.865 120.400 -0.182 0.000 2.293 36 K HA 0.321 4.641 4.320 0.000 0.000 0.267 36 K C 0.043 176.618 176.600 -0.041 0.000 1.010 36 K CA -0.310 55.934 56.287 -0.072 0.000 0.875 36 K CB 1.085 33.526 32.500 -0.098 0.000 1.106 36 K HN 0.452 nan 8.250 nan 0.000 0.450 37 I N 1.468 122.035 120.570 -0.005 0.000 3.783 37 I HA 0.135 4.305 4.170 0.000 0.000 0.310 37 I C 0.794 176.910 176.117 -0.001 0.000 1.274 37 I CA -0.031 61.265 61.300 -0.006 0.000 1.294 37 I CB -0.098 37.903 38.000 0.001 0.000 1.051 37 I HN 0.849 nan 8.210 nan 0.000 0.435 38 G N 0.622 109.428 108.800 0.009 0.000 2.719 38 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 38 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 38 G C 0.212 175.122 174.900 0.018 0.000 1.201 38 G CA -0.344 44.763 45.100 0.011 0.000 0.768 38 G HN 0.735 nan 8.290 nan 0.000 0.629 39 S N -0.507 115.205 115.700 0.020 0.000 4.035 39 S HA 0.274 4.744 4.470 0.000 0.000 0.339 39 S C 2.630 177.249 174.600 0.032 0.000 1.040 39 S CA 1.346 59.559 58.200 0.021 0.000 0.972 39 S CB -1.323 61.886 63.200 0.015 0.000 0.855 39 S HN 3.248 nan 8.310 nan 0.000 0.496 40 G N 0.771 109.596 108.800 0.043 0.000 2.205 40 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 40 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 40 G C -0.052 174.891 174.900 0.071 0.000 0.977 40 G CA 0.867 46.002 45.100 0.059 0.000 0.652 40 G HN 0.983 nan 8.290 nan 0.000 0.539 41 R N -0.238 120.300 120.500 0.063 0.000 2.297 41 R HA 0.590 4.930 4.340 0.000 0.000 0.308 41 R C -0.154 176.202 176.300 0.093 0.000 1.029 41 R CA -0.023 56.116 56.100 0.065 0.000 0.929 41 R CB 2.032 32.357 30.300 0.041 0.000 1.046 41 R HN 0.713 nan 8.270 nan 0.000 0.461 42 V N -1.102 118.882 119.914 0.117 0.000 2.711 42 V HA 0.458 4.578 4.120 0.000 0.000 0.304 42 V C -0.463 175.721 176.094 0.150 0.000 1.097 42 V CA -0.836 61.570 62.300 0.175 0.000 0.906 42 V CB 1.969 33.988 31.823 0.326 0.000 1.015 42 V HN 0.702 nan 8.190 nan 0.000 0.427 43 T N 3.314 117.951 114.554 0.138 0.000 2.943 43 T HA 0.765 5.115 4.350 0.000 0.000 0.284 43 T C -0.401 174.389 174.700 0.150 0.000 1.015 43 T CA -0.596 61.569 62.100 0.109 0.000 1.042 43 T CB 2.027 70.935 68.868 0.067 0.000 1.055 43 T HN 0.779 nan 8.240 nan 0.000 0.500 44 V N 2.685 122.662 119.914 0.105 0.000 2.588 44 V HA 0.523 4.643 4.120 0.000 0.000 0.304 44 V C -0.637 175.501 176.094 0.075 0.000 1.042 44 V CA -0.784 61.580 62.300 0.105 0.000 0.877 44 V CB 1.490 33.347 31.823 0.056 0.000 0.996 44 V HN 0.723 nan 8.190 nan 0.000 0.425 45 I N 5.906 126.524 120.570 0.079 0.000 2.433 45 I HA 0.733 4.903 4.170 0.000 0.000 0.292 45 I C -0.290 175.861 176.117 0.056 0.000 1.001 45 I CA -0.935 60.399 61.300 0.057 0.000 1.119 45 I CB 1.919 39.947 38.000 0.046 0.000 1.289 45 I HN 0.469 nan 8.210 nan 0.000 0.438 46 V N 2.968 122.909 119.914 0.045 0.000 3.126 46 V HA 0.784 4.904 4.120 0.000 0.000 0.314 46 V C -0.683 175.438 176.094 0.045 0.000 1.138 46 V CA -0.780 61.549 62.300 0.049 0.000 1.034 46 V CB 2.340 34.186 31.823 0.039 0.000 1.075 46 V HN 0.694 nan 8.190 nan 0.000 0.442 47 R N 0.344 120.881 120.500 0.060 0.000 2.698 47 R HA 0.921 5.261 4.340 0.000 0.000 0.275 47 R C -0.021 176.317 176.300 0.063 0.000 1.001 47 R CA 0.074 56.211 56.100 0.061 0.000 0.896 47 R CB 1.578 31.931 30.300 0.089 0.000 1.218 47 R HN 1.590 nan 8.270 nan 0.000 0.462 48 G N 1.028 109.857 108.800 0.048 0.000 2.336 48 G HA2 0.132 4.092 3.960 0.000 0.000 0.286 48 G HA3 0.132 4.092 3.960 0.000 0.000 0.286 48 G C -1.416 173.500 174.900 0.027 0.000 1.269 48 G CA -0.829 44.295 45.100 0.040 0.000 0.873 48 G HN 0.388 nan 8.290 nan 0.000 0.494 49 D N -1.122 119.290 120.400 0.019 0.000 2.372 49 D HA 0.320 4.960 4.640 0.000 0.000 0.243 49 D C 1.693 177.996 176.300 0.005 0.000 1.297 49 D CA 0.432 54.439 54.000 0.012 0.000 0.958 49 D CB 1.509 42.314 40.800 0.008 0.000 1.114 49 D HN 0.504 nan 8.370 nan 0.000 0.496 50 V N 0.608 120.522 119.914 -0.000 0.000 2.323 50 V HA -0.199 3.921 4.120 0.000 0.000 0.244 50 V C 1.800 177.888 176.094 -0.011 0.000 1.041 50 V CA 2.470 64.765 62.300 -0.008 0.000 1.025 50 V CB -0.595 31.221 31.823 -0.011 0.000 0.656 50 V HN 0.660 nan 8.190 nan 0.000 0.451 51 S N -0.165 115.531 115.700 -0.007 0.000 2.481 51 S HA 0.085 4.555 4.470 0.000 0.000 0.231 51 S C 1.950 176.547 174.600 -0.005 0.000 0.996 51 S CA 0.946 59.142 58.200 -0.008 0.000 0.942 51 S CB -0.430 62.766 63.200 -0.006 0.000 0.768 51 S HN 0.742 nan 8.310 nan 0.000 0.520 52 G N 1.487 110.287 108.800 -0.001 0.000 2.395 52 G HA2 -0.022 3.938 3.960 0.000 0.000 0.214 52 G HA3 -0.022 3.938 3.960 0.000 0.000 0.214 52 G C 1.336 176.237 174.900 0.002 0.000 1.177 52 G CA 0.654 45.755 45.100 0.002 0.000 0.794 52 G HN 0.434 nan 8.290 nan 0.000 0.532 53 V N 0.437 120.351 119.914 0.001 0.000 2.720 53 V HA -0.176 3.944 4.120 0.000 0.000 0.256 53 V C 2.725 178.814 176.094 -0.009 0.000 1.082 53 V CA 1.910 64.210 62.300 0.000 0.000 1.101 53 V CB -0.203 31.620 31.823 -0.000 0.000 0.693 53 V HN 0.385 nan 8.190 nan 0.000 0.479 54 Q N -0.321 119.471 119.800 -0.013 0.000 1.961 54 Q HA -0.052 4.288 4.340 0.000 0.000 0.197 54 Q C 2.457 178.449 176.000 -0.013 0.000 0.977 54 Q CA 1.532 57.323 55.803 -0.019 0.000 0.830 54 Q CB -0.479 28.247 28.738 -0.021 0.000 0.896 54 Q HN 0.571 nan 8.270 nan 0.000 0.437 55 A N 0.641 123.455 122.820 -0.010 0.000 2.023 55 A HA -0.310 4.010 4.320 0.000 0.000 0.223 55 A C 2.130 179.710 177.584 -0.006 0.000 1.180 55 A CA 2.428 54.460 52.037 -0.007 0.000 0.659 55 A CB -0.902 18.095 19.000 -0.005 0.000 0.817 55 A HN 0.548 nan 8.150 nan 0.000 0.466 56 S N -1.400 114.298 115.700 -0.004 0.000 2.421 56 S HA 0.003 4.473 4.470 0.000 0.000 0.224 56 S C 1.634 176.232 174.600 -0.004 0.000 1.035 56 S CA 0.977 59.175 58.200 -0.003 0.000 0.953 56 S CB -0.600 62.601 63.200 0.002 0.000 0.810 56 S HN 0.257 nan 8.310 nan 0.000 0.497 57 V N 2.367 122.278 119.914 -0.005 0.000 2.626 57 V HA -0.096 4.025 4.120 0.000 0.000 0.252 57 V C 2.644 178.734 176.094 -0.006 0.000 1.067 57 V CA 1.716 64.014 62.300 -0.004 0.000 1.081 57 V CB -0.977 30.841 31.823 -0.009 0.000 0.686 57 V HN 0.514 nan 8.190 nan 0.000 0.468 58 S N 0.701 116.396 115.700 -0.008 0.000 2.355 58 S HA -0.146 4.324 4.470 0.000 0.000 0.210 58 S C 2.317 176.913 174.600 -0.007 0.000 1.035 58 S CA 1.377 59.572 58.200 -0.008 0.000 1.011 58 S CB -0.778 62.416 63.200 -0.009 0.000 1.000 58 S HN 0.617 nan 8.310 nan 0.000 0.423 59 A N 1.804 124.619 122.820 -0.008 0.000 1.881 59 A HA -0.156 4.164 4.320 0.000 0.000 0.219 59 A C 2.385 179.963 177.584 -0.011 0.000 1.215 59 A CA 2.383 54.415 52.037 -0.009 0.000 0.648 59 A CB -1.886 17.108 19.000 -0.009 0.000 0.832 59 A HN 0.593 nan 8.150 nan 0.000 0.455 60 G N -0.118 108.675 108.800 -0.011 0.000 2.624 60 G HA2 -0.352 3.608 3.960 0.000 0.000 0.221 60 G HA3 -0.352 3.608 3.960 0.000 0.000 0.221 60 G C 1.511 176.403 174.900 -0.014 0.000 1.169 60 G CA 1.490 46.581 45.100 -0.014 0.000 0.771 60 G HN 0.571 nan 8.290 nan 0.000 0.598 61 I N 0.171 120.736 120.570 -0.008 0.000 2.226 61 I HA -0.145 4.025 4.170 0.000 0.000 0.245 61 I C 2.756 178.868 176.117 -0.008 0.000 1.100 61 I CA 1.336 62.633 61.300 -0.006 0.000 1.374 61 I CB -0.308 37.691 38.000 -0.001 0.000 1.057 61 I HN 0.275 nan 8.210 nan 0.000 0.413 62 E N 0.790 120.985 120.200 -0.009 0.000 2.106 62 E HA -0.180 4.170 4.350 0.000 0.000 0.192 62 E C 2.350 178.943 176.600 -0.012 0.000 0.984 62 E CA 1.185 57.580 56.400 -0.009 0.000 0.806 62 E CB -0.043 29.652 29.700 -0.008 0.000 0.750 62 E HN 0.502 nan 8.360 nan 0.000 0.458 63 A N 1.197 124.008 122.820 -0.016 0.000 1.930 63 A HA -0.045 4.276 4.320 0.000 0.000 0.217 63 A C 2.317 179.885 177.584 -0.026 0.000 1.175 63 A CA 1.467 53.492 52.037 -0.021 0.000 0.627 63 A CB -0.421 18.565 19.000 -0.024 0.000 0.815 63 A HN 0.298 nan 8.150 nan 0.000 0.443 64 A N 0.468 123.273 122.820 -0.026 0.000 1.877 64 A HA -0.197 4.123 4.320 0.000 0.000 0.216 64 A C 1.946 179.517 177.584 -0.022 0.000 1.186 64 A CA 1.679 53.698 52.037 -0.031 0.000 0.620 64 A CB -0.653 18.331 19.000 -0.027 0.000 0.822 64 A HN 0.532 nan 8.150 nan 0.000 0.443 65 N N -0.361 118.330 118.700 -0.014 0.000 2.223 65 N HA -0.110 4.630 4.740 0.000 0.000 0.185 65 N C 1.658 177.162 175.510 -0.009 0.000 1.016 65 N CA 0.890 53.935 53.050 -0.009 0.000 0.863 65 N CB -0.334 38.150 38.487 -0.005 0.000 0.983 65 N HN 0.463 nan 8.380 nan 0.000 0.429 66 R N 0.626 121.119 120.500 -0.012 0.000 2.316 66 R HA 0.076 4.416 4.340 0.000 0.000 0.202 66 R C 0.126 176.418 176.300 -0.013 0.000 1.029 66 R CA -0.025 56.068 56.100 -0.011 0.000 1.018 66 R CB 0.184 30.477 30.300 -0.012 0.000 0.888 66 R HN -0.025 nan 8.270 nan 0.000 0.471 67 V N 2.433 122.337 119.914 -0.017 0.000 2.811 67 V HA -0.054 4.066 4.120 0.000 0.000 0.302 67 V C 0.831 176.918 176.094 -0.011 0.000 1.063 67 V CA -0.199 62.090 62.300 -0.018 0.000 1.088 67 V CB 1.002 32.808 31.823 -0.029 0.000 0.982 67 V HN 0.312 nan 8.190 nan 0.000 0.485 68 N N 3.870 122.565 118.700 -0.008 0.000 3.063 68 N HA 0.078 4.818 4.740 0.000 0.000 0.327 68 N C 0.952 176.463 175.510 0.001 0.000 1.225 68 N CA 0.945 53.994 53.050 -0.002 0.000 1.184 68 N CB 0.274 38.761 38.487 -0.000 0.000 1.438 68 N HN 1.065 nan 8.380 nan 0.000 0.555 69 G N -1.022 107.778 108.800 0.001 0.000 2.507 69 G HA2 -0.144 3.816 3.960 0.000 0.000 0.205 69 G HA3 -0.144 3.816 3.960 0.000 0.000 0.205 69 G C 0.391 175.293 174.900 0.003 0.000 0.996 69 G CA -0.403 44.700 45.100 0.005 0.000 0.776 69 G HN 0.546 nan 8.290 nan 0.000 0.532 70 G N 0.330 109.128 108.800 -0.004 0.000 2.299 70 G HA2 0.427 4.387 3.960 0.000 0.000 0.256 70 G HA3 0.427 4.387 3.960 0.000 0.000 0.256 70 G C -0.239 174.661 174.900 -0.001 0.000 1.259 70 G CA 0.222 45.317 45.100 -0.008 0.000 0.943 70 G HN 0.092 nan 8.290 nan 0.000 0.479 71 E N 2.637 122.839 120.200 0.003 0.000 2.873 71 E HA 0.153 4.503 4.350 0.000 0.000 0.232 71 E C -0.102 176.504 176.600 0.010 0.000 1.123 71 E CA -0.569 55.836 56.400 0.008 0.000 0.809 71 E CB 1.343 31.050 29.700 0.013 0.000 1.366 71 E HN 0.239 nan 8.360 nan 0.000 0.400 72 V N 5.354 125.272 119.914 0.007 0.000 2.452 72 V HA -0.077 4.043 4.120 0.000 0.000 0.286 72 V C 1.879 177.982 176.094 0.015 0.000 0.995 72 V CA 0.689 62.995 62.300 0.010 0.000 1.116 72 V CB -0.036 31.792 31.823 0.008 0.000 0.954 72 V HN 0.607 nan 8.190 nan 0.000 0.473 73 L N 3.797 125.032 121.223 0.020 0.000 2.071 73 L HA 0.102 4.442 4.340 0.000 0.000 0.201 73 L C 1.173 178.055 176.870 0.021 0.000 1.076 73 L CA 1.074 55.926 54.840 0.020 0.000 0.755 73 L CB -0.010 42.062 42.059 0.023 0.000 0.915 73 L HN 0.827 nan 8.230 nan 0.000 0.445 74 S N -2.250 113.466 115.700 0.026 0.000 2.661 74 S HA 0.700 5.170 4.470 0.000 0.000 0.285 74 S C -0.560 174.067 174.600 0.045 0.000 1.138 74 S CA -0.620 57.599 58.200 0.031 0.000 0.855 74 S CB 2.655 65.868 63.200 0.022 0.000 1.136 74 S HN -0.007 nan 8.310 nan 0.000 0.484 75 T N 0.846 115.441 114.554 0.069 0.000 3.097 75 T HA 0.676 5.026 4.350 0.000 0.000 0.332 75 T C -1.840 172.963 174.700 0.172 0.000 1.269 75 T CA -0.322 61.830 62.100 0.087 0.000 1.076 75 T CB 1.346 70.246 68.868 0.052 0.000 1.209 75 T HN 0.881 nan 8.240 nan 0.000 0.474 76 H N 0.851 119.923 119.070 0.004 0.000 2.967 76 H HA 0.789 5.345 4.556 0.000 0.000 0.318 76 H C -1.684 173.645 175.328 0.003 0.000 1.375 76 H CA -0.601 55.448 56.048 0.002 0.000 1.132 76 H CB 1.108 30.870 29.762 0.000 0.000 1.848 76 H HN 0.552 nan 8.280 nan 0.000 0.524 77 I N 2.833 123.180 120.570 -0.372 0.000 2.702 77 I HA 0.206 4.376 4.170 0.000 0.000 0.287 77 I C -1.257 174.750 176.117 -0.183 0.000 1.342 77 I CA -0.543 60.651 61.300 -0.177 0.000 1.063 77 I CB 1.593 39.506 38.000 -0.145 0.000 1.331 77 I HN 0.262 nan 8.210 nan 0.000 0.427 78 I N 4.129 124.686 120.570 -0.023 0.000 2.385 78 I HA 0.471 4.641 4.170 0.000 0.000 0.294 78 I C 1.170 177.280 176.117 -0.012 0.000 0.988 78 I CA 0.145 61.447 61.300 0.005 0.000 1.265 78 I CB 1.798 39.833 38.000 0.059 0.000 1.388 78 I HN 0.713 nan 8.210 nan 0.000 0.480 79 A N 5.956 128.766 122.820 -0.016 0.000 1.840 79 A HA 0.116 4.436 4.320 0.000 0.000 0.214 79 A C 1.184 178.766 177.584 -0.002 0.000 1.198 79 A CA 1.107 53.136 52.037 -0.014 0.000 0.608 79 A CB 0.053 19.043 19.000 -0.016 0.000 0.839 79 A HN 0.526 nan 8.150 nan 0.000 0.443 80 R N 0.390 120.891 120.500 0.002 0.000 2.724 80 R HA 0.285 4.625 4.340 0.000 0.000 0.284 80 R C -2.984 173.323 176.300 0.012 0.000 1.481 80 R CA -2.300 53.801 56.100 0.002 0.000 1.652 80 R CB 0.101 30.397 30.300 -0.007 0.000 1.175 80 R HN 0.381 nan 8.270 nan 0.000 0.613 81 P HA -0.023 nan 4.420 nan 0.000 0.266 81 P C 0.137 177.478 177.300 0.069 0.000 1.215 81 P CA -0.058 63.068 63.100 0.044 0.000 0.763 81 P CB 0.426 32.146 31.700 0.034 0.000 0.806 82 H N 3.255 122.310 119.070 -0.026 0.000 3.163 82 H HA -0.102 4.454 4.556 0.000 0.000 0.321 82 H C 1.133 176.429 175.328 -0.053 0.000 1.006 82 H CA 1.141 57.167 56.048 -0.037 0.000 1.344 82 H CB 0.605 30.337 29.762 -0.050 0.000 1.272 82 H HN 0.509 nan 8.280 nan 0.000 0.594 83 E N 3.353 123.773 120.200 0.366 0.000 2.028 83 E HA -0.224 4.126 4.350 0.000 0.000 0.191 83 E C 1.979 178.643 176.600 0.106 0.000 0.988 83 E CA 1.149 57.686 56.400 0.229 0.000 0.799 83 E CB -0.076 29.731 29.700 0.178 0.000 0.755 83 E HN 0.768 nan 8.360 nan 0.000 0.447 84 N N 0.706 119.421 118.700 0.026 0.000 2.133 84 N HA -0.242 4.498 4.740 0.000 0.000 0.193 84 N C 2.007 176.994 175.510 -0.872 0.000 1.012 84 N CA 0.649 53.200 53.050 -0.832 0.000 0.871 84 N CB -0.057 38.019 38.487 -0.685 0.000 1.011 84 N HN 0.032 nan 8.380 nan 0.000 0.435 85 L N 1.536 122.506 121.223 -0.421 0.000 2.079 85 L HA -0.161 4.179 4.340 0.000 0.000 0.210 85 L C 1.745 178.501 176.870 -0.191 0.000 1.081 85 L CA 1.730 56.405 54.840 -0.275 0.000 0.752 85 L CB -0.420 41.555 42.059 -0.139 0.000 0.896 85 L HN 0.256 nan 8.230 nan 0.000 0.433 86 E N -1.438 118.688 120.200 -0.123 0.000 2.268 86 E HA -0.206 4.144 4.350 0.000 0.000 0.195 86 E C 0.976 177.597 176.600 0.035 0.000 0.995 86 E CA 1.202 57.579 56.400 -0.039 0.000 0.836 86 E CB -0.185 29.517 29.700 0.002 0.000 0.763 86 E HN 0.822 nan 8.360 nan 0.000 0.491 87 Y N -2.431 117.855 120.300 -0.023 0.000 2.625 87 Y HA 0.370 4.920 4.550 0.000 0.000 0.285 87 Y C 0.987 176.872 175.900 -0.024 0.000 1.168 87 Y CA -0.341 57.746 58.100 -0.021 0.000 1.250 87 Y CB 0.073 38.527 38.460 -0.010 0.000 1.130 87 Y HN -0.208 nan 8.280 nan 0.000 0.526 88 V N -0.580 119.340 119.914 0.009 0.000 3.294 88 V HA 0.232 4.352 4.120 0.000 0.000 0.255 88 V C 0.276 176.355 176.094 -0.026 0.000 1.528 88 V CA -0.246 62.047 62.300 -0.011 0.000 1.086 88 V CB 0.586 32.346 31.823 -0.106 0.000 0.906 88 V HN 0.198 nan 8.190 nan 0.000 0.433 89 L N 1.863 123.060 121.223 -0.043 0.000 2.322 89 L HA 0.500 4.840 4.340 0.000 0.000 0.269 89 L C -2.124 174.729 176.870 -0.029 0.000 1.012 89 L CA -1.693 53.123 54.840 -0.038 0.000 0.815 89 L CB 2.159 44.188 42.059 -0.051 0.000 1.295 89 L HN -0.035 nan 8.230 nan 0.000 0.438 90 P HA 0.100 nan 4.420 nan 0.000 0.226 90 P C 0.702 177.985 177.300 -0.029 0.000 1.758 90 P CA 0.157 63.242 63.100 -0.024 0.000 0.896 90 P CB -0.392 31.294 31.700 -0.024 0.000 1.784 91 I N -2.130 118.412 120.570 -0.047 0.000 3.578 91 I HA 0.059 4.229 4.170 0.000 0.000 0.295 91 I C 1.534 177.574 176.117 -0.129 0.000 1.280 91 I CA -0.365 60.899 61.300 -0.059 0.000 1.347 91 I CB -0.544 37.425 38.000 -0.053 0.000 1.051 91 I HN -0.050 nan 8.210 nan 0.000 0.460 92 R N 1.357 121.755 120.500 -0.170 0.000 2.523 92 R HA 0.350 4.690 4.340 0.000 0.000 0.216 92 R C -0.750 175.368 176.300 -0.303 0.000 1.279 92 R CA -0.596 55.276 56.100 -0.379 0.000 1.015 92 R CB -0.245 29.880 30.300 -0.291 0.000 1.756 92 R HN 0.058 nan 8.270 nan 0.000 0.528 93 Y N -0.474 119.850 120.300 0.040 0.000 2.354 93 Y HA 0.319 4.869 4.550 0.000 0.000 0.322 93 Y C 0.737 176.660 175.900 0.039 0.000 1.253 93 Y CA -0.780 57.343 58.100 0.038 0.000 1.272 93 Y CB 1.867 40.347 38.460 0.033 0.000 1.255 93 Y HN 0.530 nan 8.280 nan 0.000 0.500 94 T N -0.979 113.702 114.554 0.210 0.000 2.548 94 T HA 0.228 4.578 4.350 0.000 0.000 0.214 94 T C 0.125 174.893 174.700 0.112 0.000 0.873 94 T CA -0.302 61.876 62.100 0.130 0.000 1.180 94 T CB 0.470 69.401 68.868 0.105 0.000 1.960 94 T HN 0.688 nan 8.240 nan 0.000 0.505 95 E N 0.374 120.626 120.200 0.087 0.000 5.142 95 E HA -0.310 4.040 4.350 0.000 0.000 0.169 95 E C 1.417 178.055 176.600 0.063 0.000 1.322 95 E CA 2.274 58.715 56.400 0.069 0.000 2.174 95 E CB -1.246 28.489 29.700 0.057 0.000 1.883 95 E HN 0.736 nan 8.360 nan 0.000 0.358 96 E N -0.165 120.075 120.200 0.067 0.000 2.013 96 E HA -0.191 4.159 4.350 0.000 0.000 0.202 96 E C 1.820 178.456 176.600 0.059 0.000 1.018 96 E CA 2.145 58.578 56.400 0.056 0.000 0.834 96 E CB -0.252 29.483 29.700 0.058 0.000 0.770 96 E HN 0.428 nan 8.360 nan 0.000 0.459 97 V N -0.423 119.532 119.914 0.069 0.000 3.544 97 V HA 0.060 4.180 4.120 0.000 0.000 0.304 97 V C 1.416 177.585 176.094 0.125 0.000 1.256 97 V CA 0.482 62.835 62.300 0.089 0.000 1.232 97 V CB -0.057 31.813 31.823 0.078 0.000 1.065 97 V HN 0.012 nan 8.190 nan 0.000 0.423 98 E N 1.501 121.759 120.200 0.096 0.000 2.077 98 E HA -0.183 4.167 4.350 0.000 0.000 0.193 98 E C 2.229 178.883 176.600 0.089 0.000 0.989 98 E CA 1.711 58.161 56.400 0.084 0.000 0.800 98 E CB -0.318 29.421 29.700 0.064 0.000 0.746 98 E HN 0.780 nan 8.360 nan 0.000 0.452 99 Q N -1.276 118.585 119.800 0.102 0.000 2.170 99 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 99 Q C 1.847 177.931 176.000 0.140 0.000 0.976 99 Q CA 1.153 57.017 55.803 0.102 0.000 0.858 99 Q CB -0.190 28.610 28.738 0.103 0.000 0.907 99 Q HN 0.276 nan 8.270 nan 0.000 0.433 100 F N 1.087 121.043 119.950 0.011 0.000 2.206 100 F HA -0.071 4.456 4.527 0.000 0.000 0.298 100 F C 2.420 178.225 175.800 0.008 0.000 1.090 100 F CA 1.006 59.011 58.000 0.009 0.000 1.323 100 F CB -0.033 38.972 39.000 0.008 0.000 1.028 100 F HN -0.105 nan 8.300 nan 0.000 0.492 101 R N 0.261 120.810 120.500 0.082 0.000 2.082 101 R HA -0.114 4.226 4.340 0.000 0.000 0.234 101 R C 0.715 176.978 176.300 -0.062 0.000 1.136 101 R CA 1.709 57.812 56.100 0.005 0.000 0.935 101 R CB -1.074 29.254 30.300 0.048 0.000 0.842 101 R HN 0.221 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.535 114.554 -0.031 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 102 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658