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 3cbr_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAXXDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTXXXXX XXXXXPFHEH AEVVFTANXX XXRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVT 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.338 177.300 0.063 0.000 1.155 11 P CA 0.000 63.173 63.100 0.122 0.000 0.800 11 P CB 0.000 31.859 31.700 0.264 0.000 0.726 12 L N 2.955 124.093 121.223 -0.142 0.000 2.406 12 L HA 0.737 5.078 4.340 0.002 0.000 0.272 12 L C -0.736 176.090 176.870 -0.074 0.000 0.980 12 L CA -0.640 54.084 54.840 -0.192 0.000 0.831 12 L CB 1.680 43.365 42.059 -0.623 0.000 1.253 12 L HN 0.156 nan 8.230 nan 0.000 0.406 13 M N 4.163 123.762 119.600 -0.003 0.000 2.619 13 M HA 0.876 5.357 4.480 0.002 0.000 0.297 13 M C -1.667 174.617 176.300 -0.027 0.000 1.229 13 M CA -0.940 54.369 55.300 0.015 0.000 0.860 13 M CB 2.298 34.991 32.600 0.155 0.000 1.741 13 M HN 0.203 nan 8.290 nan 0.000 0.462 14 V N 1.492 121.358 119.914 -0.080 0.000 2.588 14 V HA 0.602 4.723 4.120 0.002 0.000 0.304 14 V C -0.876 175.155 176.094 -0.105 0.000 1.042 14 V CA -0.573 61.682 62.300 -0.076 0.000 0.877 14 V CB 2.009 33.789 31.823 -0.072 0.000 0.996 14 V HN 0.901 nan 8.190 nan 0.000 0.425 15 K N 3.386 123.748 120.400 -0.064 0.000 2.397 15 K HA 0.804 5.125 4.320 0.002 0.000 0.253 15 K C -1.785 174.792 176.600 -0.040 0.000 0.932 15 K CA -0.483 55.769 56.287 -0.058 0.000 0.795 15 K CB 2.174 34.658 32.500 -0.026 0.000 1.159 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.694 125.582 119.914 -0.043 0.000 2.487 16 V HA 0.471 4.592 4.120 0.002 0.000 0.298 16 V C -0.423 175.661 176.094 -0.017 0.000 1.028 16 V CA -0.877 61.404 62.300 -0.031 0.000 0.860 16 V CB 1.359 33.156 31.823 -0.045 0.000 0.991 16 V HN 0.705 nan 8.190 nan 0.000 0.427 17 L N 3.065 124.287 121.223 -0.002 0.000 2.333 17 L HA 0.657 4.998 4.340 0.002 0.000 0.269 17 L C -0.669 176.209 176.870 0.013 0.000 1.010 17 L CA -0.608 54.236 54.840 0.006 0.000 0.818 17 L CB 2.217 44.283 42.059 0.012 0.000 1.306 17 L HN 0.564 nan 8.230 nan 0.000 0.430 18 D N 1.001 121.409 120.400 0.013 0.000 2.392 18 D HA 0.358 4.999 4.640 0.002 0.000 0.228 18 D C 0.370 176.684 176.300 0.023 0.000 1.074 18 D CA -0.355 53.656 54.000 0.018 0.000 0.838 18 D CB 2.185 42.993 40.800 0.013 0.000 1.067 18 D HN 0.594 nan 8.370 nan 0.000 0.511 19 A N 3.269 126.108 122.820 0.032 0.000 2.167 19 A HA 0.023 4.344 4.320 0.002 0.000 0.214 19 A C 1.872 179.475 177.584 0.030 0.000 1.151 19 A CA 0.500 52.557 52.037 0.033 0.000 0.735 19 A CB 0.124 19.149 19.000 0.042 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.596 119.337 119.914 0.031 0.000 2.649 20 V HA -0.047 4.074 4.120 0.002 0.000 0.248 20 V C 2.313 178.420 176.094 0.021 0.000 1.054 20 V CA 1.503 63.820 62.300 0.029 0.000 1.073 20 V CB -0.541 31.302 31.823 0.033 0.000 0.699 20 V HN 0.498 nan 8.190 nan 0.000 0.463 21 R N -0.307 120.204 120.500 0.019 0.000 2.335 21 R HA 0.278 4.619 4.340 0.002 0.000 0.210 21 R C 1.378 177.685 176.300 0.012 0.000 0.892 21 R CA 0.671 56.779 56.100 0.014 0.000 1.048 21 R CB 0.675 30.983 30.300 0.012 0.000 1.067 21 R HN 0.514 nan 8.270 nan 0.000 0.524 22 G N 2.536 111.344 108.800 0.013 0.000 2.298 22 G HA2 -0.273 3.688 3.960 0.002 0.000 0.287 22 G HA3 -0.273 3.688 3.960 0.002 0.000 0.287 22 G C -0.153 174.752 174.900 0.009 0.000 1.075 22 G CA 0.666 45.773 45.100 0.011 0.000 0.960 22 G HN 0.440 nan 8.290 nan 0.000 0.502 23 S N -1.668 114.037 115.700 0.009 0.000 2.607 23 S HA 0.865 5.336 4.470 0.002 0.000 0.273 23 S C -3.065 171.537 174.600 0.004 0.000 1.148 23 S CA -1.651 56.553 58.200 0.006 0.000 0.833 23 S CB 2.940 66.143 63.200 0.005 0.000 1.130 23 S HN 0.076 nan 8.310 nan 0.000 0.470 24 P HA 0.304 nan 4.420 nan 0.000 0.267 24 P C -0.934 176.362 177.300 -0.007 0.000 1.200 24 P CA 0.006 63.103 63.100 -0.005 0.000 0.772 24 P CB 0.222 31.918 31.700 -0.007 0.000 0.855 25 A N 4.283 127.096 122.820 -0.012 0.000 2.343 25 A HA 0.403 4.724 4.320 0.002 0.000 0.305 25 A C 0.050 177.621 177.584 -0.021 0.000 1.308 25 A CA -0.411 51.618 52.037 -0.013 0.000 0.949 25 A CB -0.753 18.238 19.000 -0.015 0.000 1.148 25 A HN 0.456 nan 8.150 nan 0.000 0.545 26 I N 2.158 122.718 120.570 -0.016 0.000 2.428 26 I HA 0.222 4.393 4.170 0.002 0.000 0.296 26 I C 0.982 177.087 176.117 -0.020 0.000 0.985 26 I CA -0.463 60.825 61.300 -0.020 0.000 1.260 26 I CB 1.003 38.994 38.000 -0.014 0.000 1.389 26 I HN 0.835 nan 8.210 nan 0.000 0.484 27 N N 2.657 121.341 118.700 -0.026 0.000 2.747 27 N HA -0.143 4.598 4.740 0.002 0.000 0.249 27 N C -0.891 174.607 175.510 -0.021 0.000 1.107 27 N CA 0.114 53.149 53.050 -0.024 0.000 0.707 27 N CB -0.264 38.213 38.487 -0.016 0.000 1.054 27 N HN 0.268 nan 8.380 nan 0.000 0.555 28 V N 1.176 121.074 119.914 -0.028 0.000 2.432 28 V HA 0.518 4.639 4.120 0.002 0.000 0.275 28 V C 0.896 176.973 176.094 -0.028 0.000 1.043 28 V CA -0.453 61.834 62.300 -0.022 0.000 0.925 28 V CB 1.480 33.286 31.823 -0.029 0.000 0.985 28 V HN 0.329 nan 8.190 nan 0.000 0.466 29 A N 5.460 128.279 122.820 -0.002 0.000 2.454 29 A HA 0.562 4.883 4.320 0.002 0.000 0.260 29 A C -0.302 177.288 177.584 0.010 0.000 1.106 29 A CA -0.105 51.930 52.037 -0.004 0.000 0.780 29 A CB 0.202 19.245 19.000 0.073 0.000 1.044 29 A HN 0.701 nan 8.150 nan 0.000 0.498 30 V N 5.027 124.887 119.914 -0.090 0.000 2.487 30 V HA 0.342 4.463 4.120 0.002 0.000 0.298 30 V C -0.348 175.625 176.094 -0.200 0.000 1.028 30 V CA -0.557 61.701 62.300 -0.069 0.000 0.860 30 V CB 1.424 33.196 31.823 -0.086 0.000 0.991 30 V HN 0.929 nan 8.190 nan 0.000 0.427 31 H N 3.085 122.115 119.070 -0.065 0.000 2.481 31 H HA 0.576 5.132 4.556 0.001 0.000 0.333 31 H C -0.971 174.184 175.328 -0.287 0.000 1.066 31 H CA -0.446 55.470 56.048 -0.220 0.000 1.209 31 H CB 2.409 32.037 29.762 -0.223 0.000 1.445 31 H HN 0.414 nan 8.280 nan 0.000 0.488 32 V N 5.035 124.795 119.914 -0.257 0.000 2.483 32 V HA 0.329 4.450 4.120 0.002 0.000 0.295 32 V C -0.381 175.569 176.094 -0.240 0.000 1.035 32 V CA -0.575 61.677 62.300 -0.080 0.000 0.896 32 V CB 0.921 32.850 31.823 0.177 0.000 0.986 32 V HN 0.480 nan 8.190 nan 0.000 0.447 33 F N 2.657 122.735 119.950 0.213 0.000 2.561 33 F HA 0.727 5.255 4.527 0.001 0.000 0.321 33 F C 0.189 176.129 175.800 0.233 0.000 1.065 33 F CA -0.804 57.347 58.000 0.252 0.000 0.934 33 F CB 1.970 41.072 39.000 0.170 0.000 1.215 33 F HN 0.314 nan 8.300 nan 0.000 0.471 34 R N 1.596 122.323 120.500 0.378 0.000 2.562 34 R HA 0.382 4.723 4.340 0.002 0.000 0.298 34 R C -0.937 175.392 176.300 0.049 0.000 0.961 34 R CA -0.935 55.117 56.100 -0.080 0.000 0.881 34 R CB 1.541 31.621 30.300 -0.366 0.000 1.159 34 R HN 0.679 nan 8.270 nan 0.000 0.450 35 K N 2.534 122.809 120.400 -0.210 0.000 2.383 35 K HA 0.219 4.540 4.320 0.002 0.000 0.286 35 K C -0.514 175.875 176.600 -0.350 0.000 1.051 35 K CA -0.054 55.911 56.287 -0.537 0.000 0.974 35 K CB 0.975 33.041 32.500 -0.723 0.000 0.968 35 K HN 0.655 nan 8.250 nan 0.000 0.475 40 T N -0.521 113.827 114.554 -0.344 0.000 2.884 40 T HA 0.613 4.964 4.350 0.002 0.000 0.277 40 T C -0.647 173.786 174.700 -0.445 0.000 0.976 40 T CA -0.919 60.966 62.100 -0.359 0.000 0.956 40 T CB 0.730 nan 68.868 nan 0.000 1.113 40 T HN 0.283 nan 8.240 nan 0.000 0.554 41 W N 1.555 122.794 121.300 -0.103 0.000 2.335 41 W HA 0.492 5.154 4.660 0.002 0.000 0.307 41 W C 0.406 176.955 176.519 0.050 0.000 1.117 41 W CA -0.464 56.830 57.345 -0.086 0.000 1.228 41 W CB 0.825 30.090 29.460 -0.325 0.000 1.240 41 W HN 0.851 nan 8.180 nan 0.000 0.468 42 E N 4.484 124.919 120.200 0.391 0.000 2.166 42 E HA 0.490 4.841 4.350 0.002 0.000 0.275 42 E C -2.550 174.364 176.600 0.523 0.000 0.941 42 E CA -2.619 54.003 56.400 0.370 0.000 0.784 42 E CB 1.607 31.428 29.700 0.201 0.000 1.115 42 E HN 0.026 nan 8.360 nan 0.000 0.399 43 P HA -0.035 nan 4.420 nan 0.000 0.261 43 P C -1.170 176.254 177.300 0.207 0.000 1.183 43 P CA 0.230 63.458 63.100 0.214 0.000 0.761 43 P CB 0.194 31.986 31.700 0.153 0.000 0.785 44 F N 3.869 123.811 119.950 -0.014 0.000 2.557 44 F HA 0.570 5.097 4.527 0.001 0.000 0.278 44 F C 0.182 175.982 175.800 -0.000 0.000 1.051 44 F CA 0.526 58.564 58.000 0.063 0.000 1.357 44 F CB 0.418 39.532 39.000 0.191 0.000 1.104 44 F HN 0.363 nan 8.300 nan 0.000 0.654 45 A N -0.256 122.513 122.820 -0.085 0.000 2.608 45 A HA 0.658 4.979 4.320 0.002 0.000 0.292 45 A C -1.050 176.415 177.584 -0.199 0.000 1.066 45 A CA 0.076 51.989 52.037 -0.208 0.000 0.676 45 A CB 0.660 19.516 19.000 -0.239 0.000 1.277 45 A HN 0.563 nan 8.150 nan 0.000 0.413 46 S N -0.509 115.052 115.700 -0.232 0.000 2.615 46 S HA 0.975 5.446 4.470 0.002 0.000 0.269 46 S C -0.250 174.198 174.600 -0.253 0.000 1.161 46 S CA 0.088 58.093 58.200 -0.325 0.000 0.817 46 S CB 1.146 64.017 63.200 -0.547 0.000 1.131 46 S HN 2.720 nan 8.310 nan 0.000 0.467 47 G N 0.353 108.994 108.800 -0.265 0.000 2.342 47 G HA2 0.518 4.479 3.960 0.002 0.000 0.297 47 G HA3 0.518 4.479 3.960 0.002 0.000 0.297 47 G C -2.336 172.470 174.900 -0.157 0.000 1.313 47 G CA -0.946 44.046 45.100 -0.180 0.000 0.830 47 G HN 0.723 nan 8.290 nan 0.000 0.506 48 K N 0.703 121.037 120.400 -0.111 0.000 2.207 48 K HA 0.570 4.891 4.320 0.002 0.000 0.255 48 K C 0.188 176.738 176.600 -0.084 0.000 0.941 48 K CA -0.606 55.630 56.287 -0.084 0.000 0.825 48 K CB 1.893 34.357 32.500 -0.059 0.000 1.119 48 K HN 0.778 nan 8.250 nan 0.000 0.430 49 T N -0.625 113.881 114.554 -0.079 0.000 2.940 49 T HA 0.021 4.372 4.350 0.002 0.000 0.309 49 T C 0.864 175.524 174.700 -0.067 0.000 1.056 49 T CA -0.651 61.397 62.100 -0.086 0.000 1.137 49 T CB 0.647 69.469 68.868 -0.076 0.000 0.976 49 T HN 0.602 nan 8.240 nan 0.000 0.547 50 S N 1.383 117.039 115.700 -0.074 0.000 2.625 50 S HA 0.179 4.650 4.470 0.002 0.000 0.262 50 S C 1.237 175.819 174.600 -0.030 0.000 1.223 50 S CA -0.362 57.812 58.200 -0.045 0.000 0.993 50 S CB 0.288 63.468 63.200 -0.034 0.000 1.051 50 S HN 0.836 nan 8.310 nan 0.000 0.562 51 E N 0.499 120.689 120.200 -0.016 0.000 2.209 51 E HA -0.118 4.233 4.350 0.002 0.000 0.196 51 E C 1.806 178.402 176.600 -0.007 0.000 0.993 51 E CA 1.431 57.826 56.400 -0.009 0.000 0.819 51 E CB -0.340 29.359 29.700 -0.003 0.000 0.745 51 E HN 0.723 nan 8.360 nan 0.000 0.477 52 S N -1.732 113.965 115.700 -0.005 0.000 2.605 52 S HA 0.229 4.700 4.470 0.002 0.000 0.217 52 S C 1.515 176.105 174.600 -0.016 0.000 0.958 52 S CA 0.271 58.471 58.200 0.001 0.000 0.919 52 S CB 0.310 63.525 63.200 0.025 0.000 0.780 52 S HN 0.415 nan 8.310 nan 0.000 0.507 53 G N 0.609 109.389 108.800 -0.033 0.000 2.155 53 G HA2 -0.250 3.711 3.960 0.002 0.000 0.257 53 G HA3 -0.250 3.711 3.960 0.002 0.000 0.257 53 G C -0.265 174.583 174.900 -0.087 0.000 0.983 53 G CA 0.361 45.432 45.100 -0.048 0.000 0.676 53 G HN 0.631 nan 8.290 nan 0.000 0.528 54 E N -1.038 119.084 120.200 -0.129 0.000 2.212 54 E HA 0.704 5.055 4.350 0.002 0.000 0.270 54 E C -0.815 175.565 176.600 -0.366 0.000 0.956 54 E CA -1.065 55.167 56.400 -0.280 0.000 0.825 54 E CB 2.021 31.506 29.700 -0.357 0.000 1.167 54 E HN 0.138 nan 8.360 nan 0.000 0.400 55 L N 3.158 124.102 121.223 -0.465 0.000 2.415 55 L HA 0.287 4.628 4.340 0.002 0.000 0.268 55 L C -1.388 175.244 176.870 -0.398 0.000 0.984 55 L CA -0.379 54.253 54.840 -0.347 0.000 0.853 55 L CB 0.516 42.457 42.059 -0.197 0.000 1.215 55 L HN 0.553 nan 8.230 nan 0.000 0.419 56 H N 2.927 121.966 119.070 -0.052 0.000 2.615 56 H HA 0.616 5.173 4.556 0.002 0.000 0.346 56 H C 0.765 176.056 175.328 -0.062 0.000 1.200 56 H CA -0.292 55.725 56.048 -0.053 0.000 1.264 56 H CB 1.659 31.397 29.762 -0.041 0.000 1.699 56 H HN 0.701 nan 8.280 nan 0.000 0.567 57 G N 0.809 109.654 108.800 0.076 0.000 2.221 57 G HA2 -0.259 3.702 3.960 0.002 0.000 0.265 57 G HA3 -0.259 3.702 3.960 0.002 0.000 0.265 57 G C 0.932 175.801 174.900 -0.051 0.000 1.041 57 G CA 0.611 45.713 45.100 0.003 0.000 0.807 57 G HN 0.534 nan 8.290 nan 0.000 0.502 58 L N -1.244 119.936 121.223 -0.072 0.000 2.109 58 L HA 0.226 4.567 4.340 0.002 0.000 0.207 58 L C 1.665 178.432 176.870 -0.171 0.000 1.086 58 L CA 1.852 56.620 54.840 -0.121 0.000 0.760 58 L CB 0.085 42.080 42.059 -0.107 0.000 0.910 58 L HN 0.477 nan 8.230 nan 0.000 0.437 59 T N -2.057 112.418 114.554 -0.132 0.000 2.762 59 T HA 0.388 4.739 4.350 0.002 0.000 0.301 59 T C -0.806 173.878 174.700 -0.027 0.000 1.299 59 T CA -0.371 61.661 62.100 -0.113 0.000 1.005 59 T CB 1.619 70.468 68.868 -0.033 0.000 1.377 59 T HN 0.137 nan 8.240 nan 0.000 0.504 60 T N -0.046 114.533 114.554 0.041 0.000 2.950 60 T HA 0.529 4.880 4.350 0.002 0.000 0.288 60 T C 0.955 175.757 174.700 0.171 0.000 1.035 60 T CA -0.490 61.656 62.100 0.077 0.000 1.028 60 T CB 1.664 70.567 68.868 0.059 0.000 1.109 60 T HN 0.562 nan 8.240 nan 0.000 0.514 61 E N 0.524 120.821 120.200 0.162 0.000 2.118 61 E HA -0.158 4.193 4.350 0.002 0.000 0.195 61 E C 1.827 178.547 176.600 0.200 0.000 0.992 61 E CA 1.641 58.169 56.400 0.213 0.000 0.804 61 E CB -0.355 29.437 29.700 0.154 0.000 0.741 61 E HN 0.799 nan 8.360 nan 0.000 0.458 62 E N -0.255 120.034 120.200 0.149 0.000 2.110 62 E HA -0.174 4.177 4.350 0.002 0.000 0.193 62 E C 1.668 178.369 176.600 0.168 0.000 0.988 62 E CA 1.172 57.650 56.400 0.129 0.000 0.804 62 E CB 0.014 29.768 29.700 0.091 0.000 0.745 62 E HN 0.254 nan 8.360 nan 0.000 0.458 63 E N -0.186 120.144 120.200 0.218 0.000 2.400 63 E HA -0.026 4.325 4.350 0.002 0.000 0.195 63 E C 0.286 177.190 176.600 0.507 0.000 1.012 63 E CA 0.031 56.607 56.400 0.294 0.000 0.875 63 E CB 0.030 29.861 29.700 0.219 0.000 0.859 63 E HN 0.087 nan 8.360 nan 0.000 0.498 64 F N 3.315 123.436 119.950 0.285 0.000 2.659 64 F HA 0.083 4.611 4.527 0.002 0.000 0.360 64 F C 0.455 176.349 175.800 0.155 0.000 1.218 64 F CA -1.345 56.797 58.000 0.238 0.000 1.317 64 F CB -0.669 38.417 39.000 0.143 0.000 1.697 64 F HN -0.330 nan 8.300 nan 0.000 0.637 65 V N -0.071 119.911 119.914 0.113 0.000 3.385 65 V HA 0.611 4.732 4.120 0.002 0.000 0.301 65 V C 0.594 176.631 176.094 -0.096 0.000 1.082 65 V CA -0.515 61.788 62.300 0.005 0.000 1.085 65 V CB -0.281 31.579 31.823 0.062 0.000 1.152 65 V HN 0.542 nan 8.190 nan 0.000 0.465 66 E N 0.007 120.163 120.200 -0.073 0.000 2.437 66 E HA 0.486 4.837 4.350 0.002 0.000 0.263 66 E C 0.516 177.072 176.600 -0.073 0.000 1.030 66 E CA 0.370 56.728 56.400 -0.070 0.000 0.934 66 E CB 0.060 29.736 29.700 -0.040 0.000 0.943 66 E HN 2.391 nan 8.360 nan 0.000 0.444 67 G N -0.524 108.228 108.800 -0.079 0.000 2.359 67 G HA2 0.344 4.305 3.960 0.002 0.000 0.293 67 G HA3 0.344 4.305 3.960 0.002 0.000 0.293 67 G C -0.988 173.771 174.900 -0.235 0.000 1.300 67 G CA -0.437 44.535 45.100 -0.213 0.000 0.888 67 G HN 0.860 nan 8.290 nan 0.000 0.541 68 I N 0.765 121.131 120.570 -0.340 0.000 2.331 68 I HA 0.486 4.657 4.170 0.002 0.000 0.292 68 I C -0.681 175.209 176.117 -0.379 0.000 0.998 68 I CA -0.583 60.578 61.300 -0.232 0.000 1.267 68 I CB 1.105 39.045 38.000 -0.100 0.000 1.386 68 I HN 0.410 nan 8.210 nan 0.000 0.476 69 Y N 4.825 124.906 120.300 -0.365 0.000 2.509 69 Y HA 0.531 5.082 4.550 0.001 0.000 0.341 69 Y C -0.073 175.551 175.900 -0.460 0.000 1.038 69 Y CA -0.866 56.978 58.100 -0.427 0.000 1.089 69 Y CB 1.913 39.907 38.460 -0.776 0.000 1.241 69 Y HN 0.385 nan 8.280 nan 0.000 0.468 70 K N 1.445 121.758 120.400 -0.146 0.000 2.471 70 K HA 0.691 5.012 4.320 0.002 0.000 0.252 70 K C -2.124 174.510 176.600 0.057 0.000 0.938 70 K CA -0.596 55.546 56.287 -0.243 0.000 0.796 70 K CB 1.435 33.391 32.500 -0.907 0.000 1.161 70 K HN 0.514 nan 8.250 nan 0.000 0.425 71 V N 4.327 124.325 119.914 0.141 0.000 2.350 71 V HA 0.264 4.385 4.120 0.002 0.000 0.276 71 V C -0.462 175.683 176.094 0.085 0.000 1.028 71 V CA -0.595 61.798 62.300 0.154 0.000 0.860 71 V CB 1.212 33.155 31.823 0.200 0.000 0.990 71 V HN 0.799 nan 8.190 nan 0.000 0.453 72 E N 5.085 125.366 120.200 0.135 0.000 2.175 72 E HA 0.536 4.887 4.350 0.002 0.000 0.278 72 E C -0.977 175.632 176.600 0.016 0.000 0.969 72 E CA -0.531 55.939 56.400 0.116 0.000 0.796 72 E CB 2.408 32.353 29.700 0.407 0.000 1.104 72 E HN 0.553 nan 8.360 nan 0.000 0.395 73 I N 3.379 123.779 120.570 -0.283 0.000 2.359 73 I HA 0.162 4.333 4.170 0.002 0.000 0.284 73 I C -0.682 175.318 176.117 -0.195 0.000 1.018 73 I CA -0.658 60.513 61.300 -0.215 0.000 1.173 73 I CB 0.995 38.837 38.000 -0.263 0.000 1.326 73 I HN 0.249 nan 8.210 nan 0.000 0.462 74 D N 6.070 126.525 120.400 0.091 0.000 2.412 74 D HA 0.212 4.852 4.640 0.002 0.000 0.224 74 D C 0.579 176.929 176.300 0.083 0.000 1.093 74 D CA -0.181 53.935 54.000 0.194 0.000 0.850 74 D CB 1.426 42.358 40.800 0.219 0.000 1.046 74 D HN 0.487 nan 8.370 nan 0.000 0.507 87 F N 0.761 120.420 119.950 -0.485 0.000 2.588 87 F HA 0.604 5.132 4.527 0.001 0.000 0.314 87 F C -0.662 174.757 175.800 -0.636 0.000 1.134 87 F CA -0.653 56.997 58.000 -0.584 0.000 0.961 87 F CB 1.921 40.374 39.000 -0.913 0.000 1.239 87 F HN 0.188 nan 8.300 nan 0.000 0.448 88 H N 3.405 122.004 119.070 -0.784 0.000 2.551 88 H HA 0.464 5.020 4.556 0.001 0.000 0.321 88 H C -0.959 173.908 175.328 -0.768 0.000 1.028 88 H CA -0.689 55.025 56.048 -0.556 0.000 1.215 88 H CB 1.303 30.861 29.762 -0.340 0.000 1.414 88 H HN 0.628 nan 8.280 nan 0.000 0.480 89 E N 2.233 122.251 120.200 -0.304 0.000 2.433 89 E HA 0.439 4.790 4.350 0.002 0.000 0.273 89 E C -1.410 175.216 176.600 0.043 0.000 0.950 89 E CA -1.143 55.195 56.400 -0.102 0.000 0.796 89 E CB 2.688 32.450 29.700 0.102 0.000 1.330 89 E HN 0.630 nan 8.360 nan 0.000 0.455 90 H N 0.411 119.445 119.070 -0.059 0.000 2.947 90 H HA 0.500 5.057 4.556 0.001 0.000 0.354 90 H C -1.715 173.495 175.328 -0.196 0.000 1.085 90 H CA -0.406 55.572 56.048 -0.116 0.000 1.253 90 H CB 1.869 31.576 29.762 -0.091 0.000 1.757 90 H HN 0.767 nan 8.280 nan 0.000 0.523 91 A N 4.265 126.583 122.820 -0.838 0.000 2.363 91 A HA 0.403 4.724 4.320 0.002 0.000 0.270 91 A C -0.312 176.935 177.584 -0.562 0.000 1.121 91 A CA -0.403 51.023 52.037 -1.018 0.000 0.800 91 A CB 0.466 18.607 19.000 -1.432 0.000 1.052 91 A HN 0.701 nan 8.150 nan 0.000 0.493 92 E N 2.115 122.206 120.200 -0.181 0.000 2.283 92 E HA 0.369 4.720 4.350 0.002 0.000 0.258 92 E C -1.594 175.047 176.600 0.069 0.000 0.893 92 E CA -0.459 55.922 56.400 -0.031 0.000 0.798 92 E CB 1.843 31.560 29.700 0.029 0.000 1.242 92 E HN 0.293 nan 8.360 nan 0.000 0.414 93 V N 3.071 123.035 119.914 0.083 0.000 2.334 93 V HA 0.304 4.425 4.120 0.002 0.000 0.281 93 V C -0.032 176.221 176.094 0.266 0.000 1.016 93 V CA -0.779 61.641 62.300 0.200 0.000 0.832 93 V CB 1.510 33.459 31.823 0.210 0.000 0.999 93 V HN 0.377 nan 8.190 nan 0.000 0.439 94 V N 6.806 126.871 119.914 0.251 0.000 2.448 94 V HA 0.729 4.850 4.120 0.002 0.000 0.295 94 V C -0.487 175.800 176.094 0.321 0.000 1.025 94 V CA -0.522 61.886 62.300 0.179 0.000 0.859 94 V CB 1.215 33.111 31.823 0.122 0.000 0.988 94 V HN 0.815 nan 8.190 nan 0.000 0.431 95 F N 0.955 120.997 119.950 0.153 0.000 2.654 95 F HA 0.719 5.247 4.527 0.001 0.000 0.308 95 F C -0.393 175.494 175.800 0.145 0.000 1.108 95 F CA -0.907 57.173 58.000 0.133 0.000 0.957 95 F CB 1.252 40.319 39.000 0.110 0.000 1.309 95 F HN 0.231 nan 8.300 nan 0.000 0.446 96 T N 2.235 116.934 114.554 0.241 0.000 2.817 96 T HA 0.710 5.061 4.350 0.002 0.000 0.293 96 T C -0.094 174.746 174.700 0.234 0.000 0.964 96 T CA 0.042 62.230 62.100 0.146 0.000 1.085 96 T CB 1.012 69.946 68.868 0.109 0.000 0.921 96 T HN 0.932 nan 8.240 nan 0.000 0.502 97 A N 4.284 127.161 122.820 0.095 0.000 2.354 97 A HA 0.833 5.154 4.320 0.002 0.000 0.321 97 A C 0.081 177.616 177.584 -0.081 0.000 1.125 97 A CA -0.823 51.157 52.037 -0.095 0.000 0.799 97 A CB 0.669 19.314 19.000 -0.591 0.000 1.293 97 A HN 0.902 nan 8.150 nan 0.000 0.452 104 R N 0.370 120.774 120.500 -0.159 0.000 2.670 104 R HA 0.843 5.184 4.340 0.002 0.000 0.289 104 R C -1.161 175.020 176.300 -0.198 0.000 0.965 104 R CA -0.624 55.447 56.100 -0.048 0.000 0.899 104 R CB 1.223 31.517 30.300 -0.010 0.000 1.173 104 R HN 0.947 nan 8.270 nan 0.000 0.456 105 Y N 0.487 120.812 120.300 0.042 0.000 2.341 105 Y HA 0.515 5.065 4.550 0.001 0.000 0.338 105 Y C 0.278 176.145 175.900 -0.054 0.000 0.965 105 Y CA -0.636 57.455 58.100 -0.014 0.000 1.108 105 Y CB 2.941 41.404 38.460 0.005 0.000 1.180 105 Y HN 0.616 nan 8.280 nan 0.000 0.458 106 T N 5.338 119.925 114.554 0.055 0.000 2.772 106 T HA 0.445 4.796 4.350 0.002 0.000 0.288 106 T C -0.440 174.247 174.700 -0.021 0.000 0.994 106 T CA -0.534 61.576 62.100 0.018 0.000 0.951 106 T CB 0.345 69.220 68.868 0.011 0.000 0.933 106 T HN 0.273 nan 8.240 nan 0.000 0.447 107 I N 3.576 124.121 120.570 -0.042 0.000 2.307 107 I HA 0.494 4.665 4.170 0.002 0.000 0.289 107 I C 0.551 176.652 176.117 -0.026 0.000 1.021 107 I CA -0.887 60.375 61.300 -0.065 0.000 1.224 107 I CB 0.266 38.216 38.000 -0.083 0.000 1.376 107 I HN 0.634 nan 8.210 nan 0.000 0.470 108 A N 5.717 128.531 122.820 -0.011 0.000 2.312 108 A HA 0.910 5.231 4.320 0.002 0.000 0.326 108 A C -0.201 177.400 177.584 0.029 0.000 1.172 108 A CA -0.451 51.588 52.037 0.004 0.000 0.821 108 A CB 1.251 20.256 19.000 0.007 0.000 1.166 108 A HN 0.797 nan 8.150 nan 0.000 0.493 109 A N 1.330 124.168 122.820 0.029 0.000 2.414 109 A HA 0.690 5.011 4.320 0.002 0.000 0.306 109 A C -1.322 176.299 177.584 0.062 0.000 1.054 109 A CA -0.430 51.648 52.037 0.070 0.000 0.724 109 A CB 1.278 20.295 19.000 0.027 0.000 1.267 109 A HN 1.606 nan 8.150 nan 0.000 0.418 110 L N 2.855 124.142 121.223 0.107 0.000 2.343 110 L HA 0.668 5.009 4.340 0.002 0.000 0.278 110 L C -1.368 175.571 176.870 0.115 0.000 0.996 110 L CA -0.217 54.672 54.840 0.082 0.000 0.831 110 L CB 1.021 43.119 42.059 0.065 0.000 1.232 110 L HN 0.617 nan 8.230 nan 0.000 0.413 111 L N 4.389 125.659 121.223 0.078 0.000 2.295 111 L HA 0.666 5.007 4.340 0.002 0.000 0.285 111 L C 0.028 176.948 176.870 0.082 0.000 1.035 111 L CA -0.301 54.591 54.840 0.086 0.000 0.806 111 L CB 1.582 43.661 42.059 0.033 0.000 1.214 111 L HN 0.630 nan 8.230 nan 0.000 0.426 112 S N 2.042 117.807 115.700 0.110 0.000 2.634 112 S HA 0.456 4.927 4.470 0.002 0.000 0.296 112 S C -1.919 172.749 174.600 0.112 0.000 1.104 112 S CA -0.962 57.299 58.200 0.102 0.000 0.920 112 S CB 2.277 65.542 63.200 0.108 0.000 1.111 112 S HN 0.382 nan 8.310 nan 0.000 0.493 113 P HA -0.088 nan 4.420 nan 0.000 0.216 113 P C 0.040 177.348 177.300 0.013 0.000 1.153 113 P CA 1.554 64.686 63.100 0.055 0.000 0.858 113 P CB 0.046 31.808 31.700 0.104 0.000 0.789 114 Y N -2.120 118.234 120.300 0.089 0.000 2.660 114 Y HA 0.464 5.015 4.550 0.001 0.000 0.254 114 Y C 0.707 176.647 175.900 0.067 0.000 1.176 114 Y CA -0.162 57.952 58.100 0.023 0.000 1.195 114 Y CB 0.646 38.989 38.460 -0.195 0.000 1.190 114 Y HN -0.159 nan 8.280 nan 0.000 0.535 115 S N 0.008 115.843 115.700 0.225 0.000 2.547 115 S HA 0.626 5.097 4.470 0.002 0.000 0.270 115 S C -1.794 172.944 174.600 0.230 0.000 1.150 115 S CA -0.553 57.751 58.200 0.174 0.000 0.850 115 S CB 0.950 64.208 63.200 0.097 0.000 1.118 115 S HN 0.207 nan 8.310 nan 0.000 0.461 116 Y N 0.122 120.458 120.300 0.060 0.000 2.588 116 Y HA 0.867 5.418 4.550 0.002 0.000 0.343 116 Y C -0.913 175.004 175.900 0.029 0.000 1.065 116 Y CA -0.787 57.334 58.100 0.036 0.000 1.038 116 Y CB 1.205 39.677 38.460 0.021 0.000 1.297 116 Y HN 0.484 nan 8.280 nan 0.000 0.467 117 S N 1.189 116.933 115.700 0.073 0.000 2.566 117 S HA 0.747 5.218 4.470 0.002 0.000 0.298 117 S C -1.102 173.581 174.600 0.139 0.000 1.083 117 S CA -0.785 57.395 58.200 -0.034 0.000 0.978 117 S CB 1.887 65.084 63.200 -0.005 0.000 1.073 117 S HN 0.835 nan 8.310 nan 0.000 0.491 118 T N 1.364 115.964 114.554 0.077 0.000 2.933 118 T HA 0.696 5.047 4.350 0.002 0.000 0.305 118 T C -1.401 173.331 174.700 0.053 0.000 1.092 118 T CA -0.281 61.895 62.100 0.126 0.000 1.008 118 T CB 1.413 70.422 68.868 0.235 0.000 1.102 118 T HN 0.551 nan 8.240 nan 0.000 0.469 119 T N 2.639 117.214 114.554 0.035 0.000 2.893 119 T HA 0.772 5.123 4.350 0.002 0.000 0.293 119 T C -0.946 173.749 174.700 -0.008 0.000 1.027 119 T CA -0.661 61.446 62.100 0.012 0.000 0.988 119 T CB 1.615 70.488 68.868 0.008 0.000 1.043 119 T HN 0.855 nan 8.240 nan 0.000 0.461 120 A N 2.141 124.950 122.820 -0.019 0.000 2.303 120 A HA 0.738 5.059 4.320 0.002 0.000 0.320 120 A C -0.599 176.969 177.584 -0.027 0.000 1.192 120 A CA -0.615 51.397 52.037 -0.041 0.000 0.821 120 A CB 0.739 19.704 19.000 -0.059 0.000 1.188 120 A HN 0.671 nan 8.150 nan 0.000 0.492 121 V N 3.888 123.783 119.914 -0.032 0.000 2.328 121 V HA 0.359 4.480 4.120 0.002 0.000 0.278 121 V C -0.386 175.660 176.094 -0.080 0.000 1.021 121 V CA -0.382 61.893 62.300 -0.042 0.000 0.838 121 V CB 1.282 33.087 31.823 -0.030 0.000 0.999 121 V HN 0.620 nan 8.190 nan 0.000 0.447 122 V N 5.066 124.909 119.914 -0.119 0.000 2.357 122 V HA 0.624 4.745 4.120 0.002 0.000 0.284 122 V C 0.425 176.406 176.094 -0.189 0.000 1.018 122 V CA -0.294 61.855 62.300 -0.252 0.000 0.841 122 V CB 1.569 33.215 31.823 -0.295 0.000 0.991 122 V HN 0.987 nan 8.190 nan 0.000 0.437 123 T N 0.000 114.438 114.554 -0.193 0.000 3.816 123 T HA 0.000 4.351 4.350 0.002 0.000 0.228 123 T CA 0.000 62.028 62.100 -0.119 0.000 1.349 123 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658