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 2z4p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAI 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 0.000 176.281 176.300 -0.031 0.000 0.000 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.000 1 M CB 0.000 32.577 32.600 -0.038 0.000 0.000 2 V N 3.074 122.964 119.914 -0.041 0.000 2.459 2 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 2 V C -0.155 175.903 176.094 -0.059 0.000 1.029 2 V CA -0.333 61.946 62.300 -0.035 0.000 0.874 2 V CB 2.021 33.829 31.823 -0.024 0.000 0.985 2 V HN 0.902 nan 8.190 nan 0.000 0.438 3 T N 3.776 118.300 114.554 -0.051 0.000 2.856 3 T HA 0.843 5.193 4.350 -0.000 0.000 0.283 3 T C -0.239 174.417 174.700 -0.074 0.000 1.008 3 T CA -0.322 61.720 62.100 -0.096 0.000 0.997 3 T CB 1.771 70.590 68.868 -0.082 0.000 0.992 3 T HN 1.034 nan 8.240 nan 0.000 0.454 4 A N 2.138 124.866 122.820 -0.152 0.000 2.572 4 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 4 A C -1.884 175.575 177.584 -0.207 0.000 1.072 4 A CA -0.757 51.244 52.037 -0.060 0.000 0.691 4 A CB 1.183 20.184 19.000 0.002 0.000 1.291 4 A HN 0.682 nan 8.150 nan 0.000 0.404 5 F N 0.749 120.703 119.950 0.006 0.000 2.467 5 F HA 0.621 5.148 4.527 -0.000 0.000 0.336 5 F C -0.028 175.764 175.800 -0.014 0.000 1.123 5 F CA -0.292 57.709 58.000 0.002 0.000 0.964 5 F CB 1.891 40.885 39.000 -0.011 0.000 1.136 5 F HN 0.337 nan 8.300 nan 0.000 0.447 6 I N 5.019 125.670 120.570 0.135 0.000 2.362 6 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 6 I C -0.776 175.341 176.117 0.000 0.000 0.994 6 I CA -0.560 60.774 61.300 0.056 0.000 1.158 6 I CB 1.411 39.447 38.000 0.061 0.000 1.315 6 I HN 0.374 nan 8.210 nan 0.000 0.451 7 L N 7.155 128.289 121.223 -0.147 0.000 2.292 7 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 7 L C -0.275 176.491 176.870 -0.174 0.000 1.065 7 L CA -0.140 54.484 54.840 -0.361 0.000 0.806 7 L CB 1.065 42.468 42.059 -1.093 0.000 1.175 7 L HN 0.545 nan 8.230 nan 0.000 0.431 8 M N 3.197 122.833 119.600 0.060 0.000 2.518 8 M HA 0.521 5.001 4.480 -0.000 0.000 0.300 8 M C -1.206 175.265 176.300 0.285 0.000 1.175 8 M CA -0.770 54.641 55.300 0.184 0.000 0.890 8 M CB 2.817 35.475 32.600 0.096 0.000 1.710 8 M HN 0.135 nan 8.290 nan 0.000 0.453 9 V N 1.248 121.294 119.914 0.220 0.000 2.459 9 V HA 0.650 4.769 4.120 -0.000 0.000 0.295 9 V C 0.104 176.238 176.094 0.068 0.000 1.029 9 V CA -0.505 61.867 62.300 0.120 0.000 0.874 9 V CB 1.840 33.691 31.823 0.047 0.000 0.985 9 V HN 1.002 nan 8.190 nan 0.000 0.438 10 T N 2.038 116.619 114.554 0.045 0.000 2.949 10 T HA 0.852 5.202 4.350 -0.000 0.000 0.287 10 T C 0.136 174.843 174.700 0.012 0.000 1.034 10 T CA -0.293 61.822 62.100 0.026 0.000 1.018 10 T CB 1.849 70.730 68.868 0.023 0.000 1.135 10 T HN 0.995 nan 8.240 nan 0.000 0.532 11 A N 0.859 123.683 122.820 0.006 0.000 2.406 11 A HA 0.646 4.966 4.320 -0.000 0.000 0.243 11 A C 0.958 178.541 177.584 -0.001 0.000 1.082 11 A CA -0.262 51.775 52.037 0.001 0.000 0.786 11 A CB -0.832 18.168 19.000 -0.001 0.000 1.029 11 A HN 1.566 nan 8.150 nan 0.000 0.495 12 A N 0.323 123.141 122.820 -0.004 0.000 2.540 12 A HA 0.472 4.792 4.320 -0.000 0.000 0.239 12 A C 1.607 179.188 177.584 -0.005 0.000 1.061 12 A CA 0.751 52.785 52.037 -0.006 0.000 0.758 12 A CB -0.874 18.122 19.000 -0.007 0.000 0.991 12 A HN 2.766 nan 8.150 nan 0.000 0.502 13 G N 1.540 110.336 108.800 -0.006 0.000 2.155 13 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.257 13 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.257 13 G C 0.610 175.507 174.900 -0.004 0.000 0.983 13 G CA 0.745 45.841 45.100 -0.006 0.000 0.676 13 G HN 0.709 nan 8.290 nan 0.000 0.528 14 K N 0.024 120.423 120.400 -0.002 0.000 2.438 14 K HA 0.163 4.482 4.320 -0.000 0.000 0.206 14 K C 1.957 178.559 176.600 0.003 0.000 1.081 14 K CA 0.725 57.012 56.287 -0.000 0.000 1.053 14 K CB 0.475 32.976 32.500 0.000 0.000 0.908 14 K HN 0.766 nan 8.250 nan 0.000 0.556 15 E N 1.096 121.299 120.200 0.004 0.000 2.153 15 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 15 E C 1.967 178.572 176.600 0.007 0.000 0.988 15 E CA 0.966 57.371 56.400 0.009 0.000 0.811 15 E CB -0.101 29.605 29.700 0.010 0.000 0.746 15 E HN 0.110 nan 8.360 nan 0.000 0.466 16 R N 1.157 121.658 120.500 0.001 0.000 2.090 16 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 16 R C 2.358 178.658 176.300 -0.001 0.000 1.110 16 R CA 1.504 57.604 56.100 -0.001 0.000 0.973 16 R CB -0.108 30.190 30.300 -0.003 0.000 0.869 16 R HN 0.309 nan 8.270 nan 0.000 0.440 17 E N -0.141 120.058 120.200 -0.000 0.000 2.085 17 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 17 E C 1.726 178.327 176.600 0.001 0.000 0.994 17 E CA 1.573 57.972 56.400 -0.001 0.000 0.801 17 E CB 0.127 29.826 29.700 -0.002 0.000 0.743 17 E HN 0.230 nan 8.360 nan 0.000 0.453 18 V N 0.969 120.885 119.914 0.003 0.000 2.358 18 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 18 V C 2.471 178.570 176.094 0.008 0.000 1.047 18 V CA 1.455 63.759 62.300 0.006 0.000 1.035 18 V CB -0.366 31.464 31.823 0.011 0.000 0.658 18 V HN 0.416 nan 8.190 nan 0.000 0.452 19 M N -0.395 119.209 119.600 0.008 0.000 2.149 19 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 19 M C 2.170 178.469 176.300 -0.003 0.000 1.064 19 M CA 1.748 57.050 55.300 0.003 0.000 1.102 19 M CB -1.057 31.541 32.600 -0.003 0.000 1.369 19 M HN 0.476 nan 8.290 nan 0.000 0.408 20 E N -0.163 120.035 120.200 -0.003 0.000 2.106 20 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 20 E C 2.056 178.657 176.600 0.001 0.000 0.984 20 E CA 0.948 57.346 56.400 -0.004 0.000 0.806 20 E CB -0.034 29.663 29.700 -0.004 0.000 0.750 20 E HN 0.530 nan 8.360 nan 0.000 0.458 21 K N 0.600 121.003 120.400 0.004 0.000 2.025 21 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 21 K C 2.260 178.874 176.600 0.022 0.000 1.049 21 K CA 0.825 57.118 56.287 0.010 0.000 0.933 21 K CB -0.096 32.406 32.500 0.004 0.000 0.714 21 K HN 0.083 nan 8.250 nan 0.000 0.438 22 L N 0.938 122.176 121.223 0.025 0.000 2.017 22 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 22 L C 2.101 178.988 176.870 0.029 0.000 1.073 22 L CA 1.090 55.958 54.840 0.045 0.000 0.745 22 L CB -0.407 41.677 42.059 0.041 0.000 0.894 22 L HN 0.168 nan 8.230 nan 0.000 0.432 23 L N -0.311 120.914 121.223 0.003 0.000 2.633 23 L HA -0.066 4.274 4.340 -0.000 0.000 0.235 23 L C 2.021 178.886 176.870 -0.008 0.000 1.163 23 L CA 0.254 55.086 54.840 -0.014 0.000 0.859 23 L CB -0.439 41.602 42.059 -0.030 0.000 0.973 23 L HN 0.225 nan 8.230 nan 0.000 0.451 24 A N -1.047 121.777 122.820 0.006 0.000 2.390 24 A HA 0.326 4.646 4.320 -0.000 0.000 0.232 24 A C 0.900 178.494 177.584 0.018 0.000 1.233 24 A CA -0.282 51.760 52.037 0.007 0.000 0.907 24 A CB 0.134 19.140 19.000 0.009 0.000 0.967 24 A HN 0.213 nan 8.150 nan 0.000 0.512 25 M N 0.419 120.040 119.600 0.035 0.000 2.180 25 M HA 0.258 4.737 4.480 -0.000 0.000 0.358 25 M C -1.820 174.479 176.300 -0.002 0.000 1.233 25 M CA -1.818 53.516 55.300 0.056 0.000 1.114 25 M CB 1.098 33.792 32.600 0.157 0.000 1.594 25 M HN -0.112 nan 8.290 nan 0.000 0.467 26 P HA -0.163 nan 4.420 nan 0.000 0.215 26 P C 0.495 177.716 177.300 -0.132 0.000 1.153 26 P CA 1.352 64.413 63.100 -0.066 0.000 0.853 26 P CB 0.199 31.864 31.700 -0.058 0.000 0.788 27 E N -1.036 119.026 120.200 -0.229 0.000 2.268 27 E HA -0.041 4.308 4.350 -0.000 0.000 0.195 27 E C 0.329 176.743 176.600 -0.309 0.000 0.995 27 E CA 0.384 56.537 56.400 -0.411 0.000 0.836 27 E CB -0.516 28.583 29.700 -1.002 0.000 0.763 27 E HN 0.057 nan 8.360 nan 0.000 0.491 28 V N 2.414 122.227 119.914 -0.168 0.000 2.427 28 V HA 0.009 4.129 4.120 -0.000 0.000 0.268 28 V C 1.027 177.063 176.094 -0.096 0.000 1.046 28 V CA 0.046 62.290 62.300 -0.094 0.000 0.970 28 V CB 1.162 32.978 31.823 -0.011 0.000 1.001 28 V HN 0.099 nan 8.190 nan 0.000 0.476 29 K N 3.625 123.957 120.400 -0.112 0.000 2.242 29 K HA 0.154 4.473 4.320 -0.000 0.000 0.200 29 K C 0.616 177.176 176.600 -0.066 0.000 1.050 29 K CA 0.591 56.823 56.287 -0.092 0.000 0.981 29 K CB 0.459 32.893 32.500 -0.109 0.000 0.795 29 K HN 0.938 nan 8.250 nan 0.000 0.477 30 E N -0.957 119.207 120.200 -0.060 0.000 2.390 30 E HA 0.641 4.991 4.350 -0.000 0.000 0.280 30 E C -1.699 174.874 176.600 -0.045 0.000 0.992 30 E CA -1.081 55.286 56.400 -0.055 0.000 0.790 30 E CB 1.908 31.645 29.700 0.060 0.000 1.248 30 E HN -0.087 nan 8.360 nan 0.000 0.447 31 A N 1.786 124.500 122.820 -0.176 0.000 2.488 31 A HA 0.666 4.986 4.320 -0.000 0.000 0.295 31 A C -2.112 175.333 177.584 -0.231 0.000 1.045 31 A CA -0.600 51.390 52.037 -0.079 0.000 0.703 31 A CB 1.020 19.988 19.000 -0.054 0.000 1.271 31 A HN 0.534 nan 8.150 nan 0.000 0.400 32 Y N 0.535 120.869 120.300 0.057 0.000 2.524 32 Y HA 0.512 5.062 4.550 -0.000 0.000 0.347 32 Y C 0.098 176.027 175.900 0.049 0.000 1.005 32 Y CA -0.875 57.257 58.100 0.053 0.000 1.025 32 Y CB 2.316 40.816 38.460 0.066 0.000 1.275 32 Y HN 0.493 nan 8.280 nan 0.000 0.460 33 V N 4.364 124.402 119.914 0.205 0.000 2.583 33 V HA 0.514 4.633 4.120 -0.000 0.000 0.287 33 V C -0.186 175.986 176.094 0.129 0.000 1.051 33 V CA -0.475 61.895 62.300 0.116 0.000 1.010 33 V CB 0.942 32.795 31.823 0.050 0.000 0.988 33 V HN 0.583 nan 8.190 nan 0.000 0.478 34 V N 2.364 122.339 119.914 0.102 0.000 3.040 34 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 34 V C -0.880 175.269 176.094 0.092 0.000 1.115 34 V CA -1.238 61.136 62.300 0.124 0.000 0.998 34 V CB 1.542 33.452 31.823 0.145 0.000 1.042 34 V HN 0.604 nan 8.190 nan 0.000 0.433 35 Y N 1.493 121.823 120.300 0.051 0.000 2.330 35 Y HA 0.642 5.191 4.550 -0.000 0.000 0.341 35 Y C 1.342 177.272 175.900 0.050 0.000 1.278 35 Y CA 1.909 60.033 58.100 0.041 0.000 1.453 35 Y CB 1.009 39.483 38.460 0.024 0.000 1.342 35 Y HN 1.487 nan 8.280 nan 0.000 0.590 36 G N 0.912 109.838 108.800 0.210 0.000 2.500 36 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.209 36 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.209 36 G C 0.575 175.506 174.900 0.051 0.000 1.283 36 G CA 0.001 45.177 45.100 0.127 0.000 0.960 36 G HN 0.678 nan 8.290 nan 0.000 0.528 37 E N -1.055 119.141 120.200 -0.006 0.000 2.118 37 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 37 E C 0.302 176.729 176.600 -0.289 0.000 0.992 37 E CA 1.086 57.379 56.400 -0.177 0.000 0.804 37 E CB -0.063 29.466 29.700 -0.285 0.000 0.741 37 E HN 0.432 nan 8.360 nan 0.000 0.458 38 Y N 0.269 120.591 120.300 0.035 0.000 2.419 38 Y HA 0.128 4.678 4.550 -0.001 0.000 0.328 38 Y C 0.962 176.882 175.900 0.033 0.000 1.162 38 Y CA -0.739 57.382 58.100 0.035 0.000 1.174 38 Y CB 1.385 39.871 38.460 0.043 0.000 1.228 38 Y HN -0.108 nan 8.280 nan 0.000 0.473 39 D N 1.197 121.711 120.400 0.189 0.000 2.216 39 D HA 0.119 4.759 4.640 -0.000 0.000 0.208 39 D C -0.168 176.202 176.300 0.116 0.000 0.960 39 D CA 1.147 55.210 54.000 0.105 0.000 0.861 39 D CB 0.535 41.374 40.800 0.065 0.000 0.985 39 D HN 0.316 nan 8.370 nan 0.000 0.493 40 L N 0.266 121.576 121.223 0.145 0.000 2.393 40 L HA 0.536 4.876 4.340 -0.000 0.000 0.260 40 L C -0.842 176.102 176.870 0.124 0.000 1.002 40 L CA -0.868 54.049 54.840 0.129 0.000 0.818 40 L CB 3.174 45.293 42.059 0.100 0.000 1.369 40 L HN -0.224 nan 8.230 nan 0.000 0.412 41 I N 1.509 122.169 120.570 0.149 0.000 2.545 41 I HA 0.697 4.867 4.170 -0.000 0.000 0.292 41 I C -1.424 174.812 176.117 0.198 0.000 1.040 41 I CA -0.682 60.709 61.300 0.151 0.000 1.068 41 I CB 2.083 40.176 38.000 0.155 0.000 1.251 41 I HN 0.311 nan 8.210 nan 0.000 0.424 42 V N 6.774 126.789 119.914 0.169 0.000 2.638 42 V HA 0.417 4.536 4.120 -0.000 0.000 0.306 42 V C -0.490 175.622 176.094 0.030 0.000 1.052 42 V CA -0.863 61.506 62.300 0.115 0.000 0.885 42 V CB 1.815 33.687 31.823 0.082 0.000 0.999 42 V HN 0.646 nan 8.190 nan 0.000 0.424 43 K N 3.734 124.078 120.400 -0.093 0.000 2.213 43 K HA 0.765 5.085 4.320 -0.000 0.000 0.270 43 K C -0.796 175.631 176.600 -0.290 0.000 1.002 43 K CA -0.395 55.615 56.287 -0.461 0.000 0.868 43 K CB 1.723 33.882 32.500 -0.569 0.000 1.093 43 K HN 0.718 nan 8.250 nan 0.000 0.454 44 V N 0.207 119.942 119.914 -0.299 0.000 3.001 44 V HA 0.653 4.772 4.120 -0.000 0.000 0.314 44 V C -1.135 174.806 176.094 -0.256 0.000 1.099 44 V CA -0.782 61.373 62.300 -0.242 0.000 0.989 44 V CB 1.883 33.591 31.823 -0.191 0.000 1.040 44 V HN 0.881 nan 8.190 nan 0.000 0.434 45 E N 1.173 121.216 120.200 -0.262 0.000 2.308 45 E HA 0.668 5.018 4.350 -0.000 0.000 0.275 45 E C -1.080 175.385 176.600 -0.224 0.000 0.890 45 E CA -0.614 55.664 56.400 -0.204 0.000 0.754 45 E CB 2.570 32.174 29.700 -0.160 0.000 1.207 45 E HN 1.089 nan 8.360 nan 0.000 0.426 46 T N -1.385 113.069 114.554 -0.167 0.000 2.901 46 T HA 0.287 4.637 4.350 -0.000 0.000 0.293 46 T C 0.203 174.850 174.700 -0.088 0.000 1.084 46 T CA -0.762 61.249 62.100 -0.147 0.000 1.008 46 T CB 1.579 70.370 68.868 -0.128 0.000 1.170 46 T HN 0.116 nan 8.240 nan 0.000 0.509 47 D N 1.349 121.708 120.400 -0.068 0.000 2.117 47 D HA 0.074 4.713 4.640 -0.000 0.000 0.198 47 D C 1.355 177.636 176.300 -0.031 0.000 0.982 47 D CA 1.856 55.829 54.000 -0.045 0.000 0.828 47 D CB -0.097 40.682 40.800 -0.035 0.000 0.967 47 D HN 0.879 nan 8.370 nan 0.000 0.464 48 T N -2.683 111.857 114.554 -0.025 0.000 2.864 48 T HA 0.339 4.689 4.350 -0.000 0.000 0.289 48 T C 0.785 175.482 174.700 -0.006 0.000 1.082 48 T CA -0.853 61.240 62.100 -0.012 0.000 1.009 48 T CB 1.580 70.445 68.868 -0.006 0.000 1.234 48 T HN -0.139 nan 8.240 nan 0.000 0.526 49 L N 0.854 122.079 121.223 0.002 0.000 2.093 49 L HA 0.237 4.577 4.340 -0.000 0.000 0.208 49 L C 2.517 179.398 176.870 0.019 0.000 1.085 49 L CA 1.820 56.666 54.840 0.011 0.000 0.755 49 L CB -0.922 41.143 42.059 0.011 0.000 0.904 49 L HN 0.882 nan 8.230 nan 0.000 0.435 50 K N -0.738 119.671 120.400 0.016 0.000 2.097 50 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 50 K C 1.578 178.196 176.600 0.031 0.000 1.049 50 K CA 1.737 58.036 56.287 0.021 0.000 0.933 50 K CB -0.128 32.381 32.500 0.015 0.000 0.717 50 K HN 0.390 nan 8.250 nan 0.000 0.442 51 D N 0.911 121.327 120.400 0.025 0.000 2.144 51 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 51 D C 1.891 178.236 176.300 0.074 0.000 0.978 51 D CA 0.661 54.683 54.000 0.036 0.000 0.833 51 D CB -0.113 40.690 40.800 0.004 0.000 0.961 51 D HN 0.159 nan 8.370 nan 0.000 0.470 52 L N 1.363 122.621 121.223 0.057 0.000 2.046 52 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 52 L C 1.425 178.376 176.870 0.135 0.000 1.077 52 L CA 1.795 56.697 54.840 0.103 0.000 0.747 52 L CB -0.492 41.601 42.059 0.056 0.000 0.896 52 L HN -0.179 nan 8.230 nan 0.000 0.432 53 D N -0.726 119.722 120.400 0.079 0.000 2.116 53 D HA -0.285 4.354 4.640 -0.000 0.000 0.193 53 D C 2.070 178.406 176.300 0.061 0.000 0.998 53 D CA 1.713 55.748 54.000 0.059 0.000 0.836 53 D CB -0.143 40.679 40.800 0.038 0.000 0.951 53 D HN 0.563 nan 8.370 nan 0.000 0.449 54 Q N -0.826 119.019 119.800 0.074 0.000 2.046 54 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 54 Q C 2.158 178.206 176.000 0.079 0.000 0.975 54 Q CA 0.997 56.839 55.803 0.065 0.000 0.836 54 Q CB -0.301 28.477 28.738 0.067 0.000 0.896 54 Q HN 0.244 nan 8.270 nan 0.000 0.428 55 F N 0.962 120.907 119.950 -0.009 0.000 2.069 55 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 55 F C 1.814 177.609 175.800 -0.009 0.000 1.113 55 F CA 1.450 59.443 58.000 -0.011 0.000 1.214 55 F CB -0.274 38.716 39.000 -0.017 0.000 0.978 55 F HN 0.131 nan 8.300 nan 0.000 0.474 56 I N -0.028 120.513 120.570 -0.049 0.000 2.202 56 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 56 I C 2.341 178.373 176.117 -0.141 0.000 1.091 56 I CA 1.799 63.015 61.300 -0.141 0.000 1.368 56 I CB -1.937 36.073 38.000 0.018 0.000 1.058 56 I HN 0.191 nan 8.210 nan 0.000 0.410 57 T N 0.596 115.109 114.554 -0.069 0.000 2.821 57 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 57 T C 1.772 176.425 174.700 -0.078 0.000 1.046 57 T CA 1.166 63.233 62.100 -0.055 0.000 1.139 57 T CB 0.085 68.941 68.868 -0.020 0.000 0.871 57 T HN 0.294 nan 8.240 nan 0.000 0.454 58 E N 0.469 120.610 120.200 -0.098 0.000 2.162 58 E HA 0.107 4.456 4.350 -0.000 0.000 0.193 58 E C 2.224 178.734 176.600 -0.149 0.000 0.953 58 E CA 0.613 56.956 56.400 -0.095 0.000 0.849 58 E CB 0.038 29.707 29.700 -0.052 0.000 0.810 58 E HN 0.254 nan 8.360 nan 0.000 0.470 59 K N 0.364 120.600 120.400 -0.273 0.000 2.284 59 K HA 0.143 4.462 4.320 -0.000 0.000 0.198 59 K C 1.958 178.338 176.600 -0.367 0.000 1.048 59 K CA 0.308 56.398 56.287 -0.329 0.000 0.987 59 K CB 0.545 32.774 32.500 -0.451 0.000 0.800 59 K HN 0.092 nan 8.250 nan 0.000 0.486 60 I N 0.306 120.617 120.570 -0.432 0.000 2.685 60 I HA 0.022 4.191 4.170 -0.000 0.000 0.251 60 I C 1.994 178.019 176.117 -0.153 0.000 1.102 60 I CA 0.680 61.803 61.300 -0.295 0.000 1.442 60 I CB -0.657 37.154 38.000 -0.314 0.000 1.194 60 I HN 0.046 nan 8.210 nan 0.000 0.448 61 R N 0.918 121.340 120.500 -0.130 0.000 2.235 61 R HA -0.052 4.287 4.340 -0.000 0.000 0.213 61 R C 1.570 177.835 176.300 -0.057 0.000 1.059 61 R CA 0.677 56.734 56.100 -0.070 0.000 0.997 61 R CB 0.058 30.327 30.300 -0.051 0.000 0.884 61 R HN 0.316 nan 8.270 nan 0.000 0.462 62 K N -0.022 120.335 120.400 -0.072 0.000 2.374 62 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 62 K C 0.499 177.069 176.600 -0.049 0.000 1.023 62 K CA -0.177 56.078 56.287 -0.053 0.000 1.103 62 K CB 0.384 32.853 32.500 -0.052 0.000 0.848 62 K HN 0.058 nan 8.250 nan 0.000 0.528 63 M N 2.125 121.689 119.600 -0.060 0.000 2.268 63 M HA 0.036 4.516 4.480 -0.000 0.000 0.349 63 M C -1.972 174.311 176.300 -0.029 0.000 1.485 63 M CA -1.603 53.669 55.300 -0.047 0.000 1.094 63 M CB 0.822 33.390 32.600 -0.053 0.000 1.843 63 M HN -0.147 nan 8.290 nan 0.000 0.460 64 P HA -0.189 nan 4.420 nan 0.000 0.217 64 P C 0.047 177.341 177.300 -0.010 0.000 1.148 64 P CA 1.538 64.629 63.100 -0.015 0.000 0.834 64 P CB 0.168 31.860 31.700 -0.013 0.000 0.783 65 E N -1.393 118.801 120.200 -0.009 0.000 2.435 65 E HA 0.020 4.369 4.350 -0.000 0.000 0.195 65 E C 0.618 177.218 176.600 0.001 0.000 1.029 65 E CA 0.235 56.632 56.400 -0.004 0.000 0.865 65 E CB -0.216 29.483 29.700 -0.003 0.000 0.833 65 E HN 0.227 nan 8.360 nan 0.000 0.510 66 I N 1.841 122.410 120.570 -0.002 0.000 2.416 66 I HA 0.020 4.190 4.170 -0.000 0.000 0.288 66 I C 1.020 177.142 176.117 0.009 0.000 1.051 66 I CA 0.503 61.806 61.300 0.006 0.000 1.375 66 I CB 1.258 39.257 38.000 -0.003 0.000 1.407 66 I HN 0.158 nan 8.210 nan 0.000 0.516 67 Q N 4.825 124.636 119.800 0.020 0.000 2.390 67 Q HA 0.164 4.504 4.340 -0.000 0.000 0.216 67 Q C -0.064 175.953 176.000 0.028 0.000 0.916 67 Q CA 0.594 56.408 55.803 0.017 0.000 0.911 67 Q CB 0.753 29.498 28.738 0.011 0.000 1.035 67 Q HN 0.755 nan 8.270 nan 0.000 0.541 68 M N -0.923 118.709 119.600 0.053 0.000 2.534 68 M HA 0.466 4.946 4.480 -0.000 0.000 0.280 68 M C -1.496 174.880 176.300 0.127 0.000 1.217 68 M CA -0.430 54.918 55.300 0.079 0.000 0.893 68 M CB 2.369 35.017 32.600 0.079 0.000 1.730 68 M HN -0.054 nan 8.290 nan 0.000 0.483 69 T N -0.862 113.761 114.554 0.116 0.000 2.900 69 T HA 0.834 5.183 4.350 -0.000 0.000 0.303 69 T C -1.175 173.575 174.700 0.085 0.000 1.142 69 T CA -0.582 61.577 62.100 0.099 0.000 1.007 69 T CB 1.655 70.548 68.868 0.042 0.000 1.156 69 T HN 1.042 nan 8.240 nan 0.000 0.490 70 S N 0.908 116.617 115.700 0.014 0.000 2.733 70 S HA 0.596 5.066 4.470 -0.000 0.000 0.294 70 S C -0.882 173.696 174.600 -0.037 0.000 1.149 70 S CA -0.500 57.696 58.200 -0.007 0.000 1.034 70 S CB 1.027 64.214 63.200 -0.022 0.000 1.015 70 S HN 0.886 nan 8.310 nan 0.000 0.486 71 T N 5.936 120.496 114.554 0.009 0.000 2.767 71 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 71 T C -0.273 174.454 174.700 0.044 0.000 0.973 71 T CA -0.329 61.791 62.100 0.032 0.000 0.996 71 T CB 0.797 69.692 68.868 0.046 0.000 0.927 71 T HN 0.615 nan 8.240 nan 0.000 0.456 72 M N 4.155 123.800 119.600 0.075 0.000 2.036 72 M HA 0.425 4.904 4.480 -0.000 0.000 0.337 72 M C -0.354 176.019 176.300 0.122 0.000 1.012 72 M CA -0.470 54.880 55.300 0.084 0.000 0.962 72 M CB 0.724 33.369 32.600 0.075 0.000 1.423 72 M HN 0.440 nan 8.290 nan 0.000 0.405 73 I N 2.523 123.142 120.570 0.081 0.000 2.588 73 I HA 0.253 4.423 4.170 -0.000 0.000 0.283 73 I C 0.678 176.848 176.117 0.087 0.000 1.119 73 I CA -0.142 61.203 61.300 0.074 0.000 1.419 73 I CB 0.986 39.014 38.000 0.047 0.000 1.394 73 I HN 0.693 nan 8.210 nan 0.000 0.562 74 A N 6.639 129.517 122.820 0.097 0.000 2.282 74 A HA 0.715 5.035 4.320 -0.000 0.000 0.319 74 A C -0.361 177.258 177.584 0.058 0.000 1.121 74 A CA -0.486 51.612 52.037 0.101 0.000 0.836 74 A CB 0.663 19.757 19.000 0.156 0.000 1.146 74 A HN 0.515 nan 8.150 nan 0.000 0.494 75 I N 0.000 120.600 120.570 0.050 0.000 2.984 75 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 75 I CA 0.000 61.319 61.300 0.032 0.000 1.566 75 I CB 0.000 38.015 38.000 0.025 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494