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_H 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 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 I N 1.119 121.706 120.570 0.028 0.000 3.275 3 I HA 0.298 4.468 4.170 0.000 0.000 0.345 3 I C 0.913 177.042 176.117 0.021 0.000 1.202 3 I CA 0.283 61.600 61.300 0.029 0.000 1.483 3 I CB -0.593 37.435 38.000 0.047 0.000 1.293 3 I HN 0.603 nan 8.210 nan 0.000 0.508 4 A N 5.441 128.269 122.820 0.013 0.000 2.630 4 A HA 0.124 4.444 4.320 0.000 0.000 0.231 4 A C 0.146 177.736 177.584 0.009 0.000 1.023 4 A CA 0.596 52.637 52.037 0.007 0.000 0.773 4 A CB 0.051 19.050 19.000 -0.001 0.000 0.923 4 A HN 1.245 nan 8.150 nan 0.000 0.497 5 V N 2.951 122.869 119.914 0.007 0.000 2.448 5 V HA 0.746 4.866 4.120 0.000 0.000 0.295 5 V C 0.447 176.547 176.094 0.011 0.000 1.025 5 V CA 0.409 62.716 62.300 0.011 0.000 0.859 5 V CB 1.546 33.376 31.823 0.012 0.000 0.988 5 V HN 1.535 nan 8.190 nan 0.000 0.431 6 G N 7.677 116.486 108.800 0.015 0.000 2.544 6 G HA2 0.698 4.658 3.960 0.000 0.000 0.313 6 G HA3 0.698 4.658 3.960 0.000 0.000 0.313 6 G C -0.811 174.107 174.900 0.029 0.000 1.316 6 G CA -0.724 44.384 45.100 0.014 0.000 0.944 6 G HN 1.064 nan 8.290 nan 0.000 0.489 7 M N 2.051 121.675 119.600 0.040 0.000 2.593 7 M HA 0.820 5.300 4.480 0.000 0.000 0.290 7 M C -1.697 174.633 176.300 0.050 0.000 1.244 7 M CA -1.225 54.104 55.300 0.048 0.000 0.857 7 M CB 2.946 35.578 32.600 0.055 0.000 1.738 7 M HN 0.454 nan 8.290 nan 0.000 0.461 8 I N 1.088 121.686 120.570 0.046 0.000 2.610 8 I HA 0.439 4.609 4.170 0.000 0.000 0.289 8 I C -1.400 174.743 176.117 0.043 0.000 1.163 8 I CA -0.108 61.216 61.300 0.041 0.000 1.044 8 I CB 2.362 40.377 38.000 0.025 0.000 1.251 8 I HN 1.069 nan 8.210 nan 0.000 0.424 9 E N 4.730 124.956 120.200 0.042 0.000 2.314 9 E HA 0.606 4.956 4.350 0.000 0.000 0.262 9 E C -1.134 175.488 176.600 0.037 0.000 1.093 9 E CA -0.232 56.195 56.400 0.045 0.000 0.908 9 E CB 1.680 31.403 29.700 0.038 0.000 1.091 9 E HN 0.654 nan 8.360 nan 0.000 0.425 10 T N 1.051 115.631 114.554 0.044 0.000 2.886 10 T HA 0.302 4.652 4.350 0.000 0.000 0.330 10 T C -1.692 173.037 174.700 0.048 0.000 1.488 10 T CA -0.686 61.434 62.100 0.034 0.000 1.054 10 T CB 1.046 69.925 68.868 0.018 0.000 1.348 10 T HN 0.457 nan 8.240 nan 0.000 0.489 11 R N 1.435 121.958 120.500 0.039 0.000 2.207 11 R HA 0.624 4.964 4.340 0.000 0.000 0.334 11 R C 0.192 176.523 176.300 0.052 0.000 1.013 11 R CA 1.040 57.168 56.100 0.046 0.000 0.858 11 R CB 0.580 30.900 30.300 0.034 0.000 1.094 11 R HN 1.156 nan 8.270 nan 0.000 0.457 12 G N 2.911 111.760 108.800 0.081 0.000 2.697 12 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 12 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 12 G C -0.531 174.450 174.900 0.135 0.000 1.179 12 G CA -0.414 44.745 45.100 0.100 0.000 0.765 12 G HN 0.559 nan 8.290 nan 0.000 0.649 13 F N 2.590 122.548 119.950 0.013 0.000 2.317 13 F HA 0.259 4.785 4.527 -0.000 0.000 0.293 13 F C 0.014 175.793 175.800 -0.034 0.000 1.085 13 F CA 1.282 59.276 58.000 -0.009 0.000 1.390 13 F CB -0.237 38.755 39.000 -0.013 0.000 1.077 13 F HN 0.352 nan 8.300 nan 0.000 0.517 14 P HA -0.102 nan 4.420 nan 0.000 0.220 14 P C 1.225 178.413 177.300 -0.186 0.000 1.148 14 P CA 1.975 64.985 63.100 -0.150 0.000 0.803 14 P CB -0.182 31.513 31.700 -0.009 0.000 0.782 15 A N -1.045 121.699 122.820 -0.127 0.000 2.072 15 A HA -0.021 4.299 4.320 0.000 0.000 0.216 15 A C 2.214 179.718 177.584 -0.134 0.000 1.156 15 A CA 0.805 52.782 52.037 -0.099 0.000 0.701 15 A CB -1.320 17.654 19.000 -0.044 0.000 0.816 15 A HN 0.107 nan 8.150 nan 0.000 0.458 16 V N -0.396 119.399 119.914 -0.199 0.000 2.719 16 V HA -0.115 4.005 4.120 0.000 0.000 0.252 16 V C 2.343 178.262 176.094 -0.290 0.000 1.065 16 V CA 1.793 63.976 62.300 -0.195 0.000 1.086 16 V CB 0.008 31.741 31.823 -0.151 0.000 0.700 16 V HN 0.330 nan 8.190 nan 0.000 0.467 17 V N 0.140 119.773 119.914 -0.468 0.000 2.323 17 V HA -0.152 3.968 4.120 0.000 0.000 0.244 17 V C 2.525 178.484 176.094 -0.226 0.000 1.041 17 V CA 2.080 64.124 62.300 -0.427 0.000 1.025 17 V CB -0.629 30.867 31.823 -0.545 0.000 0.656 17 V HN 0.636 nan 8.190 nan 0.000 0.451 18 E N 1.106 121.195 120.200 -0.185 0.000 2.150 18 E HA -0.141 4.209 4.350 0.000 0.000 0.193 18 E C 2.021 178.571 176.600 -0.084 0.000 0.985 18 E CA 1.558 57.891 56.400 -0.112 0.000 0.814 18 E CB -0.384 29.262 29.700 -0.090 0.000 0.752 18 E HN 0.509 nan 8.360 nan 0.000 0.466 19 A N 0.529 123.295 122.820 -0.089 0.000 1.929 19 A HA 0.116 4.436 4.320 0.000 0.000 0.216 19 A C 2.397 179.952 177.584 -0.049 0.000 1.176 19 A CA 1.651 53.654 52.037 -0.056 0.000 0.628 19 A CB -0.767 18.205 19.000 -0.047 0.000 0.816 19 A HN 0.361 nan 8.150 nan 0.000 0.444 20 A N -0.274 122.504 122.820 -0.070 0.000 1.929 20 A HA -0.112 4.208 4.320 0.000 0.000 0.216 20 A C 1.796 179.355 177.584 -0.042 0.000 1.176 20 A CA 1.902 53.909 52.037 -0.049 0.000 0.628 20 A CB -0.553 18.406 19.000 -0.069 0.000 0.816 20 A HN 0.480 nan 8.150 nan 0.000 0.444 21 D N -0.624 119.741 120.400 -0.058 0.000 2.219 21 D HA -0.060 4.580 4.640 0.000 0.000 0.205 21 D C 2.097 178.380 176.300 -0.029 0.000 0.970 21 D CA 1.435 55.410 54.000 -0.043 0.000 0.851 21 D CB 0.124 40.893 40.800 -0.052 0.000 0.943 21 D HN 0.368 nan 8.370 nan 0.000 0.488 22 S N -0.575 115.107 115.700 -0.030 0.000 2.329 22 S HA -0.115 4.355 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 0.982 59.169 58.200 -0.021 0.000 0.985 22 S CB -0.296 62.891 63.200 -0.022 0.000 0.917 22 S HN 0.286 nan 8.310 nan 0.000 0.441 23 M N 0.997 120.591 119.600 -0.011 0.000 2.103 23 M HA -0.141 4.339 4.480 0.000 0.000 0.255 23 M C 2.230 178.531 176.300 0.002 0.000 1.074 23 M CA 1.385 56.684 55.300 -0.003 0.000 1.090 23 M CB -0.821 31.780 32.600 0.002 0.000 1.325 23 M HN 0.208 nan 8.290 nan 0.000 0.403 24 V N 0.147 120.062 119.914 0.001 0.000 2.913 24 V HA -0.210 3.910 4.120 0.000 0.000 0.260 24 V C 1.988 178.083 176.094 0.002 0.000 1.098 24 V CA 1.791 64.095 62.300 0.006 0.000 1.121 24 V CB -0.421 31.406 31.823 0.007 0.000 0.714 24 V HN 0.443 nan 8.190 nan 0.000 0.487 25 K N -0.331 120.067 120.400 -0.003 0.000 2.214 25 K HA 0.251 4.571 4.320 0.000 0.000 0.201 25 K C 2.130 178.728 176.600 -0.003 0.000 1.049 25 K CA 0.924 57.208 56.287 -0.004 0.000 0.978 25 K CB -0.192 32.303 32.500 -0.008 0.000 0.842 25 K HN 0.395 nan 8.250 nan 0.000 0.474 26 A N 1.371 124.188 122.820 -0.004 0.000 2.178 26 A HA 0.134 4.454 4.320 0.000 0.000 0.218 26 A C 0.870 178.454 177.584 -0.001 0.000 1.157 26 A CA 1.369 53.404 52.037 -0.004 0.000 0.689 26 A CB -0.175 18.822 19.000 -0.005 0.000 0.787 26 A HN 0.322 nan 8.150 nan 0.000 0.465 27 A N -1.744 121.077 122.820 0.001 0.000 2.557 27 A HA 0.663 4.983 4.320 0.000 0.000 0.292 27 A C -0.527 177.061 177.584 0.006 0.000 1.139 27 A CA -0.751 51.288 52.037 0.003 0.000 0.665 27 A CB 0.450 19.452 19.000 0.003 0.000 1.285 27 A HN 0.002 nan 8.150 nan 0.000 0.433 28 R N 0.948 121.453 120.500 0.008 0.000 4.496 28 R HA 0.304 4.644 4.340 0.000 0.000 0.211 28 R C -0.280 176.032 176.300 0.019 0.000 1.738 28 R CA 0.274 56.381 56.100 0.011 0.000 1.528 28 R CB -0.796 29.510 30.300 0.010 0.000 1.414 28 R HN 0.737 nan 8.270 nan 0.000 0.812 29 V N -2.227 117.699 119.914 0.021 0.000 2.715 29 V HA 0.566 4.686 4.120 0.000 0.000 0.310 29 V C 0.142 176.260 176.094 0.041 0.000 1.054 29 V CA -0.736 61.584 62.300 0.032 0.000 0.928 29 V CB 2.279 34.118 31.823 0.027 0.000 1.007 29 V HN 0.097 nan 8.190 nan 0.000 0.437 30 T N 5.813 120.405 114.554 0.064 0.000 2.743 30 T HA 0.460 4.810 4.350 0.000 0.000 0.292 30 T C -0.297 174.459 174.700 0.092 0.000 0.972 30 T CA -0.107 62.041 62.100 0.079 0.000 0.967 30 T CB 0.909 69.844 68.868 0.112 0.000 0.926 30 T HN 0.847 nan 8.240 nan 0.000 0.459 31 L N 6.965 128.233 121.223 0.074 0.000 2.530 31 L HA 0.155 4.495 4.340 0.000 0.000 0.273 31 L C 1.327 178.263 176.870 0.110 0.000 1.141 31 L CA 0.343 55.230 54.840 0.077 0.000 0.905 31 L CB 0.015 42.109 42.059 0.058 0.000 1.202 31 L HN 0.573 nan 8.230 nan 0.000 0.473 32 V N 2.936 122.918 119.914 0.114 0.000 2.649 32 V HA 0.626 4.746 4.120 0.000 0.000 0.248 32 V C 0.924 177.089 176.094 0.118 0.000 1.054 32 V CA 0.942 63.321 62.300 0.131 0.000 1.073 32 V CB -0.842 31.023 31.823 0.070 0.000 0.699 32 V HN 1.012 nan 8.190 nan 0.000 0.463 33 G N -0.577 108.293 108.800 0.117 0.000 2.316 33 G HA2 0.432 4.392 3.960 0.000 0.000 0.296 33 G HA3 0.432 4.392 3.960 0.000 0.000 0.296 33 G C -1.865 173.155 174.900 0.199 0.000 1.399 33 G CA -0.291 44.898 45.100 0.149 0.000 0.833 33 G HN 1.049 nan 8.290 nan 0.000 0.565 34 Y N -0.074 120.262 120.300 0.060 0.000 2.361 34 Y HA 0.844 5.394 4.550 -0.000 0.000 0.337 34 Y C -0.632 175.307 175.900 0.065 0.000 0.965 34 Y CA -1.254 56.886 58.100 0.068 0.000 1.091 34 Y CB 2.499 41.021 38.460 0.102 0.000 1.182 34 Y HN 0.595 nan 8.280 nan 0.000 0.450 35 E N 3.652 123.802 120.200 -0.083 0.000 2.179 35 E HA 0.423 4.773 4.350 0.000 0.000 0.275 35 E C -1.631 174.888 176.600 -0.135 0.000 0.945 35 E CA -0.840 55.454 56.400 -0.177 0.000 0.792 35 E CB 1.280 30.942 29.700 -0.063 0.000 1.125 35 E HN 0.690 nan 8.360 nan 0.000 0.397 36 K N 4.529 124.818 120.400 -0.185 0.000 2.339 36 K HA 0.323 4.643 4.320 0.000 0.000 0.264 36 K C 0.033 176.607 176.600 -0.043 0.000 0.986 36 K CA -0.312 55.930 56.287 -0.076 0.000 0.866 36 K CB 1.098 33.537 32.500 -0.101 0.000 1.103 36 K HN 0.445 nan 8.250 nan 0.000 0.441 37 I N 1.466 122.031 120.570 -0.008 0.000 3.783 37 I HA 0.135 4.305 4.170 0.000 0.000 0.310 37 I C 0.796 176.912 176.117 -0.002 0.000 1.274 37 I CA -0.019 61.276 61.300 -0.008 0.000 1.294 37 I CB -0.111 37.889 38.000 -0.000 0.000 1.051 37 I HN 0.851 nan 8.210 nan 0.000 0.435 38 G N 0.577 109.381 108.800 0.008 0.000 2.719 38 G HA2 0.109 4.069 3.960 0.000 0.000 0.686 38 G HA3 0.109 4.069 3.960 0.000 0.000 0.686 38 G C 0.213 175.123 174.900 0.016 0.000 1.201 38 G CA -0.350 44.756 45.100 0.010 0.000 0.768 38 G HN 0.722 nan 8.290 nan 0.000 0.629 39 S N -0.508 115.204 115.700 0.019 0.000 4.035 39 S HA 0.273 4.743 4.470 0.000 0.000 0.339 39 S C 2.624 177.243 174.600 0.031 0.000 1.040 39 S CA 1.365 59.577 58.200 0.020 0.000 0.972 39 S CB -1.326 61.883 63.200 0.014 0.000 0.855 39 S HN 3.251 nan 8.310 nan 0.000 0.496 40 G N 0.720 109.545 108.800 0.042 0.000 2.205 40 G HA2 -0.338 3.622 3.960 0.000 0.000 0.269 40 G HA3 -0.338 3.622 3.960 0.000 0.000 0.269 40 G C -0.068 174.874 174.900 0.071 0.000 0.977 40 G CA 0.838 45.973 45.100 0.058 0.000 0.652 40 G HN 0.984 nan 8.290 nan 0.000 0.539 41 R N -0.232 120.305 120.500 0.062 0.000 2.297 41 R HA 0.593 4.933 4.340 0.000 0.000 0.308 41 R C -0.172 176.183 176.300 0.092 0.000 1.029 41 R CA -0.055 56.084 56.100 0.065 0.000 0.929 41 R CB 2.069 32.394 30.300 0.041 0.000 1.046 41 R HN 0.704 nan 8.270 nan 0.000 0.461 42 V N -1.067 118.917 119.914 0.117 0.000 2.711 42 V HA 0.457 4.577 4.120 0.000 0.000 0.304 42 V C -0.431 175.754 176.094 0.151 0.000 1.097 42 V CA -0.830 61.575 62.300 0.175 0.000 0.906 42 V CB 1.941 33.958 31.823 0.324 0.000 1.015 42 V HN 0.699 nan 8.190 nan 0.000 0.427 43 T N 3.368 118.003 114.554 0.135 0.000 2.928 43 T HA 0.758 5.108 4.350 0.000 0.000 0.284 43 T C -0.373 174.417 174.700 0.150 0.000 1.008 43 T CA -0.582 61.583 62.100 0.108 0.000 1.057 43 T CB 2.020 70.927 68.868 0.066 0.000 1.018 43 T HN 0.771 nan 8.240 nan 0.000 0.493 44 V N 2.718 122.696 119.914 0.106 0.000 2.588 44 V HA 0.523 4.643 4.120 0.000 0.000 0.304 44 V C -0.626 175.513 176.094 0.075 0.000 1.042 44 V CA -0.782 61.582 62.300 0.107 0.000 0.877 44 V CB 1.484 33.342 31.823 0.058 0.000 0.996 44 V HN 0.725 nan 8.190 nan 0.000 0.425 45 I N 5.862 126.480 120.570 0.079 0.000 2.474 45 I HA 0.755 4.925 4.170 0.000 0.000 0.294 45 I C -0.308 175.842 176.117 0.056 0.000 1.005 45 I CA -0.954 60.380 61.300 0.057 0.000 1.113 45 I CB 1.947 39.974 38.000 0.046 0.000 1.289 45 I HN 0.471 nan 8.210 nan 0.000 0.436 46 V N 2.799 122.739 119.914 0.045 0.000 3.126 46 V HA 0.782 4.902 4.120 0.000 0.000 0.314 46 V C -0.736 175.385 176.094 0.045 0.000 1.138 46 V CA -0.789 61.540 62.300 0.049 0.000 1.034 46 V CB 2.366 34.212 31.823 0.039 0.000 1.075 46 V HN 0.698 nan 8.190 nan 0.000 0.442 47 R N 0.311 120.848 120.500 0.061 0.000 2.651 47 R HA 0.919 5.259 4.340 0.000 0.000 0.278 47 R C -0.036 176.302 176.300 0.063 0.000 1.010 47 R CA 0.077 56.215 56.100 0.062 0.000 0.896 47 R CB 1.579 31.933 30.300 0.090 0.000 1.211 47 R HN 1.587 nan 8.270 nan 0.000 0.456 48 G N 1.010 109.839 108.800 0.048 0.000 2.335 48 G HA2 0.158 4.118 3.960 0.000 0.000 0.291 48 G HA3 0.158 4.118 3.960 0.000 0.000 0.291 48 G C -1.403 173.513 174.900 0.027 0.000 1.261 48 G CA -0.823 44.301 45.100 0.040 0.000 0.871 48 G HN 0.382 nan 8.290 nan 0.000 0.491 49 D N -1.141 119.271 120.400 0.019 0.000 2.349 49 D HA 0.309 4.949 4.640 0.000 0.000 0.239 49 D C 1.698 178.002 176.300 0.005 0.000 1.315 49 D CA 0.422 54.430 54.000 0.012 0.000 0.937 49 D CB 1.457 42.262 40.800 0.008 0.000 1.133 49 D HN 0.473 nan 8.370 nan 0.000 0.489 50 V N 0.604 120.517 119.914 -0.000 0.000 2.307 50 V HA -0.201 3.919 4.120 0.000 0.000 0.245 50 V C 1.802 177.890 176.094 -0.010 0.000 1.045 50 V CA 2.475 64.770 62.300 -0.008 0.000 1.024 50 V CB -0.600 31.217 31.823 -0.011 0.000 0.651 50 V HN 0.660 nan 8.190 nan 0.000 0.449 51 S N -0.191 115.505 115.700 -0.007 0.000 2.481 51 S HA 0.084 4.554 4.470 0.000 0.000 0.231 51 S C 1.935 176.532 174.600 -0.005 0.000 0.996 51 S CA 0.933 59.128 58.200 -0.008 0.000 0.942 51 S CB -0.400 62.797 63.200 -0.006 0.000 0.768 51 S HN 0.739 nan 8.310 nan 0.000 0.520 52 G N 1.478 110.277 108.800 -0.001 0.000 2.408 52 G HA2 -0.018 3.942 3.960 0.000 0.000 0.213 52 G HA3 -0.018 3.942 3.960 0.000 0.000 0.213 52 G C 1.333 176.234 174.900 0.002 0.000 1.177 52 G CA 0.635 45.736 45.100 0.002 0.000 0.802 52 G HN 0.431 nan 8.290 nan 0.000 0.533 53 V N 0.447 120.362 119.914 0.002 0.000 2.720 53 V HA -0.179 3.941 4.120 0.000 0.000 0.256 53 V C 2.733 178.822 176.094 -0.009 0.000 1.082 53 V CA 1.924 64.224 62.300 0.000 0.000 1.101 53 V CB -0.214 31.609 31.823 0.000 0.000 0.693 53 V HN 0.385 nan 8.190 nan 0.000 0.479 54 Q N -0.311 119.481 119.800 -0.013 0.000 1.922 54 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 54 Q C 2.455 178.447 176.000 -0.013 0.000 0.979 54 Q CA 1.596 57.387 55.803 -0.019 0.000 0.841 54 Q CB -0.490 28.236 28.738 -0.020 0.000 0.903 54 Q HN 0.573 nan 8.270 nan 0.000 0.431 55 A N 0.609 123.423 122.820 -0.009 0.000 2.023 55 A HA -0.310 4.010 4.320 0.000 0.000 0.223 55 A C 2.127 179.707 177.584 -0.006 0.000 1.180 55 A CA 2.443 54.476 52.037 -0.007 0.000 0.659 55 A CB -0.898 18.099 19.000 -0.005 0.000 0.817 55 A HN 0.551 nan 8.150 nan 0.000 0.466 56 S N -1.451 114.247 115.700 -0.004 0.000 2.421 56 S HA 0.010 4.480 4.470 0.000 0.000 0.224 56 S C 1.633 176.231 174.600 -0.004 0.000 1.035 56 S CA 0.946 59.145 58.200 -0.003 0.000 0.953 56 S CB -0.582 62.620 63.200 0.002 0.000 0.810 56 S HN 0.253 nan 8.310 nan 0.000 0.497 57 V N 2.410 122.321 119.914 -0.005 0.000 2.626 57 V HA -0.106 4.014 4.120 0.000 0.000 0.252 57 V C 2.650 178.740 176.094 -0.006 0.000 1.067 57 V CA 1.746 64.044 62.300 -0.004 0.000 1.081 57 V CB -1.001 30.817 31.823 -0.008 0.000 0.686 57 V HN 0.515 nan 8.190 nan 0.000 0.468 58 S N 0.701 116.397 115.700 -0.008 0.000 2.380 58 S HA -0.162 4.308 4.470 0.000 0.000 0.213 58 S C 2.315 176.911 174.600 -0.007 0.000 1.037 58 S CA 1.405 59.600 58.200 -0.008 0.000 1.034 58 S CB -0.805 62.390 63.200 -0.009 0.000 1.022 58 S HN 0.622 nan 8.310 nan 0.000 0.418 59 A N 1.779 124.594 122.820 -0.007 0.000 1.881 59 A HA -0.161 4.159 4.320 0.000 0.000 0.219 59 A C 2.382 179.960 177.584 -0.010 0.000 1.215 59 A CA 2.387 54.419 52.037 -0.009 0.000 0.648 59 A CB -1.882 17.113 19.000 -0.009 0.000 0.832 59 A HN 0.597 nan 8.150 nan 0.000 0.455 60 G N -0.127 108.667 108.800 -0.011 0.000 2.624 60 G HA2 -0.344 3.616 3.960 0.000 0.000 0.221 60 G HA3 -0.344 3.616 3.960 0.000 0.000 0.221 60 G C 1.514 176.406 174.900 -0.013 0.000 1.169 60 G CA 1.462 46.554 45.100 -0.014 0.000 0.771 60 G HN 0.570 nan 8.290 nan 0.000 0.598 61 I N 0.167 120.732 120.570 -0.008 0.000 2.226 61 I HA -0.146 4.024 4.170 0.000 0.000 0.245 61 I C 2.759 178.871 176.117 -0.008 0.000 1.100 61 I CA 1.333 62.629 61.300 -0.005 0.000 1.374 61 I CB -0.318 37.682 38.000 -0.001 0.000 1.057 61 I HN 0.268 nan 8.210 nan 0.000 0.413 62 E N 0.823 121.018 120.200 -0.008 0.000 2.072 62 E HA -0.196 4.154 4.350 0.000 0.000 0.191 62 E C 2.353 178.946 176.600 -0.012 0.000 0.985 62 E CA 1.245 57.640 56.400 -0.009 0.000 0.801 62 E CB -0.060 29.636 29.700 -0.008 0.000 0.750 62 E HN 0.506 nan 8.360 nan 0.000 0.452 63 A N 1.213 124.024 122.820 -0.016 0.000 1.930 63 A HA -0.058 4.262 4.320 0.000 0.000 0.217 63 A C 2.321 179.890 177.584 -0.025 0.000 1.175 63 A CA 1.509 53.533 52.037 -0.021 0.000 0.627 63 A CB -0.446 18.539 19.000 -0.024 0.000 0.815 63 A HN 0.302 nan 8.150 nan 0.000 0.443 64 A N 0.482 123.286 122.820 -0.026 0.000 1.858 64 A HA -0.204 4.116 4.320 0.000 0.000 0.216 64 A C 1.951 179.522 177.584 -0.021 0.000 1.190 64 A CA 1.702 53.721 52.037 -0.030 0.000 0.617 64 A CB -0.674 18.311 19.000 -0.026 0.000 0.827 64 A HN 0.533 nan 8.150 nan 0.000 0.443 65 N N -0.357 118.335 118.700 -0.014 0.000 2.223 65 N HA -0.118 4.622 4.740 0.000 0.000 0.185 65 N C 1.682 177.187 175.510 -0.009 0.000 1.016 65 N CA 0.947 53.992 53.050 -0.009 0.000 0.863 65 N CB -0.350 38.134 38.487 -0.005 0.000 0.983 65 N HN 0.465 nan 8.380 nan 0.000 0.429 66 R N 0.627 121.120 120.500 -0.012 0.000 2.316 66 R HA 0.067 4.407 4.340 0.000 0.000 0.202 66 R C 0.164 176.456 176.300 -0.012 0.000 1.029 66 R CA -0.012 56.081 56.100 -0.011 0.000 1.018 66 R CB 0.156 30.449 30.300 -0.011 0.000 0.888 66 R HN -0.018 nan 8.270 nan 0.000 0.471 67 V N 2.435 122.339 119.914 -0.016 0.000 2.843 67 V HA -0.063 4.057 4.120 0.000 0.000 0.305 67 V C 0.848 176.935 176.094 -0.011 0.000 1.065 67 V CA -0.136 62.153 62.300 -0.018 0.000 1.116 67 V CB 0.916 32.722 31.823 -0.029 0.000 0.968 67 V HN 0.312 nan 8.190 nan 0.000 0.487 68 N N 3.749 122.444 118.700 -0.008 0.000 3.063 68 N HA 0.093 4.833 4.740 0.000 0.000 0.327 68 N C 0.941 176.451 175.510 0.001 0.000 1.225 68 N CA 0.944 53.993 53.050 -0.002 0.000 1.184 68 N CB 0.296 38.783 38.487 -0.000 0.000 1.438 68 N HN 1.063 nan 8.380 nan 0.000 0.555 69 G N -0.985 107.815 108.800 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 0.385 175.287 174.900 0.004 0.000 0.996 69 G CA -0.406 44.697 45.100 0.006 0.000 0.776 69 G HN 0.540 nan 8.290 nan 0.000 0.532 70 G N 0.324 109.122 108.800 -0.003 0.000 2.299 70 G HA2 0.434 4.394 3.960 0.000 0.000 0.256 70 G HA3 0.434 4.394 3.960 0.000 0.000 0.256 70 G C -0.263 174.637 174.900 -0.001 0.000 1.259 70 G CA 0.205 45.301 45.100 -0.007 0.000 0.943 70 G HN 0.089 nan 8.290 nan 0.000 0.479 71 E N 2.637 122.839 120.200 0.004 0.000 2.675 71 E HA 0.156 4.506 4.350 0.000 0.000 0.236 71 E C -0.142 176.464 176.600 0.010 0.000 1.059 71 E CA -0.569 55.836 56.400 0.008 0.000 0.775 71 E CB 1.376 31.084 29.700 0.013 0.000 1.356 71 E HN 0.235 nan 8.360 nan 0.000 0.403 72 V N 5.461 125.380 119.914 0.007 0.000 2.452 72 V HA -0.065 4.055 4.120 0.000 0.000 0.286 72 V C 1.867 177.970 176.094 0.015 0.000 0.995 72 V CA 0.663 62.969 62.300 0.011 0.000 1.116 72 V CB -0.005 31.823 31.823 0.008 0.000 0.954 72 V HN 0.612 nan 8.190 nan 0.000 0.473 73 L N 3.799 125.034 121.223 0.020 0.000 2.071 73 L HA 0.101 4.441 4.340 0.000 0.000 0.201 73 L C 1.162 178.044 176.870 0.020 0.000 1.076 73 L CA 1.044 55.896 54.840 0.020 0.000 0.755 73 L CB -0.023 42.050 42.059 0.023 0.000 0.915 73 L HN 0.823 nan 8.230 nan 0.000 0.445 74 S N -2.258 113.458 115.700 0.026 0.000 2.661 74 S HA 0.700 5.170 4.470 0.000 0.000 0.285 74 S C -0.562 174.065 174.600 0.045 0.000 1.138 74 S CA -0.630 57.589 58.200 0.031 0.000 0.855 74 S CB 2.635 65.848 63.200 0.021 0.000 1.136 74 S HN -0.010 nan 8.310 nan 0.000 0.484 75 T N 0.853 115.448 114.554 0.068 0.000 3.097 75 T HA 0.683 5.033 4.350 0.000 0.000 0.332 75 T C -1.827 172.978 174.700 0.174 0.000 1.269 75 T CA -0.319 61.833 62.100 0.087 0.000 1.076 75 T CB 1.351 70.251 68.868 0.053 0.000 1.209 75 T HN 0.874 nan 8.240 nan 0.000 0.474 76 H N 0.842 119.914 119.070 0.004 0.000 2.967 76 H HA 0.790 5.346 4.556 0.000 0.000 0.318 76 H C -1.685 173.645 175.328 0.003 0.000 1.375 76 H CA -0.600 55.449 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 0.556 nan 8.280 nan 0.000 0.524 77 I N 2.815 123.161 120.570 -0.373 0.000 2.702 77 I HA 0.204 4.374 4.170 0.000 0.000 0.287 77 I C -1.268 174.736 176.117 -0.189 0.000 1.342 77 I CA -0.523 60.669 61.300 -0.178 0.000 1.063 77 I CB 1.569 39.482 38.000 -0.145 0.000 1.331 77 I HN 0.259 nan 8.210 nan 0.000 0.427 78 I N 4.053 124.605 120.570 -0.030 0.000 2.385 78 I HA 0.488 4.658 4.170 0.000 0.000 0.294 78 I C 1.165 177.273 176.117 -0.015 0.000 0.988 78 I CA 0.140 61.440 61.300 -0.000 0.000 1.265 78 I CB 1.812 39.846 38.000 0.056 0.000 1.388 78 I HN 0.714 nan 8.210 nan 0.000 0.480 79 A N 5.810 128.619 122.820 -0.017 0.000 1.843 79 A HA 0.127 4.447 4.320 0.000 0.000 0.213 79 A C 1.147 178.730 177.584 -0.002 0.000 1.202 79 A CA 1.079 53.108 52.037 -0.014 0.000 0.607 79 A CB 0.059 19.049 19.000 -0.016 0.000 0.847 79 A HN 0.523 nan 8.150 nan 0.000 0.445 80 R N 0.455 120.956 120.500 0.003 0.000 2.724 80 R HA 0.289 4.629 4.340 0.000 0.000 0.284 80 R C -2.983 173.326 176.300 0.014 0.000 1.481 80 R CA -2.282 53.820 56.100 0.003 0.000 1.652 80 R CB 0.109 30.406 30.300 -0.005 0.000 1.175 80 R HN 0.386 nan 8.270 nan 0.000 0.613 81 P HA -0.011 nan 4.420 nan 0.000 0.271 81 P C 0.106 177.450 177.300 0.072 0.000 1.233 81 P CA -0.104 63.023 63.100 0.046 0.000 0.764 81 P CB 0.463 32.184 31.700 0.035 0.000 0.825 82 H N 3.273 122.329 119.070 -0.024 0.000 3.163 82 H HA -0.099 4.457 4.556 0.000 0.000 0.321 82 H C 1.130 176.429 175.328 -0.048 0.000 1.006 82 H CA 1.139 57.167 56.048 -0.033 0.000 1.344 82 H CB 0.607 30.340 29.762 -0.047 0.000 1.272 82 H HN 0.508 nan 8.280 nan 0.000 0.594 83 E N 3.396 123.810 120.200 0.357 0.000 2.031 83 E HA -0.234 4.116 4.350 0.000 0.000 0.193 83 E C 1.978 178.657 176.600 0.132 0.000 0.994 83 E CA 1.201 57.741 56.400 0.234 0.000 0.800 83 E CB -0.077 29.735 29.700 0.185 0.000 0.752 83 E HN 0.770 nan 8.360 nan 0.000 0.447 84 N N 0.653 119.385 118.700 0.053 0.000 2.133 84 N HA -0.246 4.494 4.740 0.000 0.000 0.193 84 N C 1.997 176.981 175.510 -0.876 0.000 1.012 84 N CA 0.712 53.262 53.050 -0.834 0.000 0.871 84 N CB -0.063 38.010 38.487 -0.690 0.000 1.011 84 N HN 0.033 nan 8.380 nan 0.000 0.435 85 L N 1.565 122.537 121.223 -0.419 0.000 2.081 85 L HA -0.171 4.169 4.340 0.000 0.000 0.212 85 L C 1.764 178.522 176.870 -0.187 0.000 1.080 85 L CA 1.753 56.429 54.840 -0.274 0.000 0.754 85 L CB -0.476 41.500 42.059 -0.138 0.000 0.893 85 L HN 0.262 nan 8.230 nan 0.000 0.433 86 E N -1.410 118.724 120.200 -0.109 0.000 2.268 86 E HA -0.221 4.129 4.350 0.000 0.000 0.195 86 E C 1.114 177.743 176.600 0.049 0.000 0.995 86 E CA 1.304 57.688 56.400 -0.026 0.000 0.836 86 E CB -0.234 29.473 29.700 0.012 0.000 0.763 86 E HN 0.833 nan 8.360 nan 0.000 0.491 87 Y N -2.458 117.828 120.300 -0.023 0.000 2.571 87 Y HA 0.358 4.908 4.550 0.000 0.000 0.275 87 Y C 1.044 176.930 175.900 -0.024 0.000 1.179 87 Y CA -0.309 57.779 58.100 -0.021 0.000 1.242 87 Y CB 0.127 38.582 38.460 -0.009 0.000 1.126 87 Y HN -0.204 nan 8.280 nan 0.000 0.524 88 V N -0.502 119.420 119.914 0.013 0.000 3.332 88 V HA 0.237 4.357 4.120 0.000 0.000 0.263 88 V C 0.242 176.320 176.094 -0.027 0.000 1.562 88 V CA -0.252 62.041 62.300 -0.012 0.000 1.040 88 V CB 0.573 32.332 31.823 -0.107 0.000 0.857 88 V HN 0.197 nan 8.190 nan 0.000 0.428 89 L N 1.729 122.927 121.223 -0.042 0.000 2.303 89 L HA 0.506 4.846 4.340 0.000 0.000 0.266 89 L C -2.140 174.713 176.870 -0.029 0.000 1.011 89 L CA -1.711 53.106 54.840 -0.038 0.000 0.818 89 L CB 2.228 44.257 42.059 -0.050 0.000 1.326 89 L HN -0.053 nan 8.230 nan 0.000 0.435 90 P HA 0.098 nan 4.420 nan 0.000 0.235 90 P C 0.720 178.002 177.300 -0.030 0.000 1.725 90 P CA 0.165 63.251 63.100 -0.024 0.000 0.894 90 P CB -0.398 31.287 31.700 -0.024 0.000 1.704 91 I N -2.163 118.379 120.570 -0.047 0.000 3.578 91 I HA 0.053 4.223 4.170 0.000 0.000 0.295 91 I C 1.517 177.556 176.117 -0.131 0.000 1.280 91 I CA -0.348 60.916 61.300 -0.060 0.000 1.347 91 I CB -0.554 37.415 38.000 -0.053 0.000 1.051 91 I HN -0.051 nan 8.210 nan 0.000 0.460 92 R N 1.352 121.749 120.500 -0.172 0.000 2.596 92 R HA 0.352 4.692 4.340 0.000 0.000 0.216 92 R C -0.771 175.348 176.300 -0.302 0.000 1.348 92 R CA -0.605 55.264 56.100 -0.385 0.000 1.009 92 R CB -0.231 29.891 30.300 -0.297 0.000 1.947 92 R HN 0.058 nan 8.270 nan 0.000 0.526 93 Y N -0.445 119.878 120.300 0.040 0.000 2.354 93 Y HA 0.314 4.864 4.550 0.000 0.000 0.322 93 Y C 0.744 176.666 175.900 0.038 0.000 1.253 93 Y CA -0.758 57.364 58.100 0.037 0.000 1.272 93 Y CB 1.844 40.323 38.460 0.032 0.000 1.255 93 Y HN 0.529 nan 8.280 nan 0.000 0.500 94 T N -0.907 113.774 114.554 0.211 0.000 2.586 94 T HA 0.232 4.582 4.350 0.000 0.000 0.224 94 T C 0.130 174.897 174.700 0.112 0.000 0.878 94 T CA -0.304 61.873 62.100 0.130 0.000 1.153 94 T CB 0.493 69.424 68.868 0.105 0.000 1.777 94 T HN 0.693 nan 8.240 nan 0.000 0.522 95 E N 0.352 120.604 120.200 0.087 0.000 5.142 95 E HA -0.309 4.041 4.350 0.000 0.000 0.169 95 E C 1.416 178.054 176.600 0.063 0.000 1.322 95 E CA 2.261 58.702 56.400 0.068 0.000 2.174 95 E CB -1.252 28.482 29.700 0.057 0.000 1.883 95 E HN 0.738 nan 8.360 nan 0.000 0.358 96 E N -0.146 120.093 120.200 0.066 0.000 2.021 96 E HA -0.192 4.158 4.350 0.000 0.000 0.200 96 E C 1.834 178.469 176.600 0.058 0.000 1.015 96 E CA 2.156 58.590 56.400 0.055 0.000 0.824 96 E CB -0.252 29.483 29.700 0.057 0.000 0.762 96 E HN 0.430 nan 8.360 nan 0.000 0.454 97 V N -0.441 119.513 119.914 0.067 0.000 3.602 97 V HA 0.055 4.175 4.120 0.000 0.000 0.289 97 V C 1.436 177.604 176.094 0.123 0.000 1.265 97 V CA 0.492 62.843 62.300 0.087 0.000 1.202 97 V CB -0.065 31.804 31.823 0.077 0.000 1.012 97 V HN 0.010 nan 8.190 nan 0.000 0.431 98 E N 1.513 121.769 120.200 0.094 0.000 2.077 98 E HA -0.192 4.158 4.350 0.000 0.000 0.193 98 E C 2.233 178.886 176.600 0.089 0.000 0.989 98 E CA 1.767 58.216 56.400 0.083 0.000 0.800 98 E CB -0.330 29.408 29.700 0.064 0.000 0.746 98 E HN 0.779 nan 8.360 nan 0.000 0.452 99 Q N -1.261 118.600 119.800 0.101 0.000 2.135 99 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 99 Q C 1.899 177.982 176.000 0.140 0.000 0.981 99 Q CA 1.232 57.096 55.803 0.102 0.000 0.856 99 Q CB -0.215 28.585 28.738 0.104 0.000 0.902 99 Q HN 0.278 nan 8.270 nan 0.000 0.425 100 F N 1.099 121.056 119.950 0.011 0.000 2.206 100 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 100 F C 2.434 178.239 175.800 0.008 0.000 1.090 100 F CA 1.046 59.051 58.000 0.009 0.000 1.323 100 F CB -0.052 38.953 39.000 0.009 0.000 1.028 100 F HN -0.098 nan 8.300 nan 0.000 0.492 101 R N 0.242 120.791 120.500 0.081 0.000 2.082 101 R HA -0.117 4.223 4.340 0.000 0.000 0.234 101 R C 0.718 176.984 176.300 -0.057 0.000 1.136 101 R CA 1.708 57.812 56.100 0.005 0.000 0.935 101 R CB -1.067 29.261 30.300 0.047 0.000 0.842 101 R HN 0.225 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.537 114.554 -0.029 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 102 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658