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 1z3m_1_E DATA FIRST_RESID 21 DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.618 174.600 0.031 0.000 1.055 21 S CA 0.000 58.222 58.200 0.037 0.000 1.107 21 S CB 0.000 63.234 63.200 0.056 0.000 0.593 22 S N 1.187 116.914 115.700 0.046 0.000 2.484 22 S HA 0.381 4.838 4.470 -0.022 0.000 0.256 22 S C 1.021 175.642 174.600 0.035 0.000 1.223 22 S CA -0.611 57.611 58.200 0.037 0.000 1.002 22 S CB 0.225 63.452 63.200 0.045 0.000 1.043 22 S HN 0.703 nan 8.310 nan 0.000 0.517 23 S N 1.115 116.834 115.700 0.033 0.000 2.578 23 S HA 0.148 4.605 4.470 -0.022 0.000 0.231 23 S C 0.195 174.818 174.600 0.039 0.000 0.994 23 S CA -0.515 57.700 58.200 0.026 0.000 0.956 23 S CB -0.453 62.758 63.200 0.019 0.000 0.870 23 S HN 0.731 nan 8.310 nan 0.000 0.494 24 N N 0.696 119.432 118.700 0.060 0.000 2.371 24 N HA 0.021 4.748 4.740 -0.022 0.000 0.243 24 N C 0.701 176.268 175.510 0.095 0.000 1.287 24 N CA -0.504 52.600 53.050 0.090 0.000 0.911 24 N CB 0.092 38.645 38.487 0.111 0.000 1.142 24 N HN 0.087 nan 8.380 nan 0.000 0.451 25 Y N 0.798 121.097 120.300 -0.003 0.000 2.102 25 Y HA -0.336 4.200 4.550 -0.024 0.000 0.280 25 Y C 1.893 177.762 175.900 -0.050 0.000 1.178 25 Y CA 1.546 59.623 58.100 -0.039 0.000 1.146 25 Y CB -0.602 37.836 38.460 -0.038 0.000 0.968 25 Y HN 0.685 nan 8.280 nan 0.000 0.504 26 c N 0.737 119.366 118.600 0.047 0.000 2.436 26 c HA -0.213 4.344 4.570 -0.022 0.000 0.277 26 c C 2.524 176.524 174.090 -0.148 0.000 1.241 26 c CA 1.653 57.947 56.329 -0.060 0.000 1.721 26 c CB -1.601 40.970 42.510 0.102 0.000 2.043 26 c HN 0.684 nan 8.230 nan 0.000 0.472 27 N N 0.117 118.825 118.700 0.013 0.000 2.094 27 N HA -0.230 4.497 4.740 -0.022 0.000 0.191 27 N C 1.836 177.320 175.510 -0.044 0.000 1.023 27 N CA 1.401 54.491 53.050 0.066 0.000 0.857 27 N CB -0.240 38.316 38.487 0.114 0.000 1.013 27 N HN 0.686 nan 8.380 nan 0.000 0.426 28 Q N 0.125 119.859 119.800 -0.110 0.000 2.049 28 Q HA -0.083 4.243 4.340 -0.022 0.000 0.198 28 Q C 1.967 177.825 176.000 -0.237 0.000 0.971 28 Q CA 1.126 56.840 55.803 -0.148 0.000 0.833 28 Q CB -0.090 28.561 28.738 -0.144 0.000 0.896 28 Q HN 0.296 nan 8.270 nan 0.000 0.434 29 M N 0.056 119.387 119.600 -0.450 0.000 2.175 29 M HA -0.083 4.383 4.480 -0.022 0.000 0.264 29 M C 1.876 178.039 176.300 -0.229 0.000 1.063 29 M CA 1.338 56.305 55.300 -0.556 0.000 1.119 29 M CB 0.024 31.846 32.600 -1.296 0.000 1.377 29 M HN 0.149 nan 8.290 nan 0.000 0.415 30 M N -0.729 118.784 119.600 -0.144 0.000 2.159 30 M HA -0.187 4.280 4.480 -0.022 0.000 0.263 30 M C 2.113 178.398 176.300 -0.024 0.000 1.063 30 M CA 1.564 56.834 55.300 -0.049 0.000 1.110 30 M CB -1.190 31.256 32.600 -0.257 0.000 1.374 30 M HN 0.173 nan 8.290 nan 0.000 0.411 31 K N 0.240 120.616 120.400 -0.040 0.000 2.007 31 K HA -0.054 4.253 4.320 -0.022 0.000 0.206 31 K C 2.214 178.803 176.600 -0.018 0.000 1.047 31 K CA 1.828 58.111 56.287 -0.007 0.000 0.937 31 K CB -0.580 31.916 32.500 -0.007 0.000 0.718 31 K HN 0.138 nan 8.250 nan 0.000 0.438 32 S N 0.075 115.742 115.700 -0.055 0.000 2.383 32 S HA -0.104 4.353 4.470 -0.022 0.000 0.229 32 S C 1.538 176.120 174.600 -0.030 0.000 1.030 32 S CA 0.953 59.121 58.200 -0.053 0.000 1.002 32 S CB -0.221 62.923 63.200 -0.094 0.000 0.829 32 S HN 0.251 nan 8.310 nan 0.000 0.467 33 R N 1.571 122.062 120.500 -0.015 0.000 2.335 33 R HA 0.197 4.523 4.340 -0.022 0.000 0.223 33 R C 0.559 176.872 176.300 0.021 0.000 0.940 33 R CA 0.208 56.321 56.100 0.022 0.000 1.086 33 R CB -1.938 28.421 30.300 0.098 0.000 1.073 33 R HN 0.762 nan 8.270 nan 0.000 0.504 34 N N 0.529 119.237 118.700 0.014 0.000 2.758 34 N HA -0.191 4.536 4.740 -0.022 0.000 0.248 34 N C 0.036 175.556 175.510 0.018 0.000 1.076 34 N CA -0.027 53.033 53.050 0.017 0.000 0.696 34 N CB -0.682 37.811 38.487 0.010 0.000 0.979 34 N HN 0.241 nan 8.380 nan 0.000 0.550 35 L N -1.025 120.211 121.223 0.022 0.000 2.500 35 L HA 0.128 4.455 4.340 -0.022 0.000 0.219 35 L C 1.784 178.684 176.870 0.051 0.000 1.057 35 L CA 1.377 56.227 54.840 0.015 0.000 0.854 35 L CB 0.311 42.361 42.059 -0.016 0.000 1.078 35 L HN 0.409 nan 8.230 nan 0.000 0.480 36 T N -5.062 109.540 114.554 0.080 0.000 3.252 36 T HA 0.201 4.538 4.350 -0.022 0.000 0.286 36 T C 1.119 175.932 174.700 0.189 0.000 1.013 36 T CA -0.420 61.774 62.100 0.157 0.000 0.914 36 T CB 0.321 69.317 68.868 0.213 0.000 1.131 36 T HN 0.009 nan 8.240 nan 0.000 0.529 37 K N 1.654 122.134 120.400 0.133 0.000 2.228 37 K HA 0.007 4.314 4.320 -0.022 0.000 0.202 37 K C 0.841 177.572 176.600 0.219 0.000 1.051 37 K CA 1.420 57.794 56.287 0.146 0.000 0.960 37 K CB 0.144 32.692 32.500 0.080 0.000 0.743 37 K HN 0.511 nan 8.250 nan 0.000 0.458 38 D N -0.486 119.991 120.400 0.128 0.000 2.563 38 D HA 0.040 4.667 4.640 -0.022 0.000 0.237 38 D C -0.135 175.948 176.300 -0.362 0.000 1.282 38 D CA -0.424 53.563 54.000 -0.022 0.000 0.816 38 D CB 0.184 40.961 40.800 -0.038 0.000 1.066 38 D HN 0.140 nan 8.370 nan 0.000 0.501 39 R N -2.379 117.992 120.500 -0.216 0.000 2.993 39 R HA 0.532 4.858 4.340 -0.022 0.000 0.288 39 R C -1.808 174.557 176.300 0.108 0.000 0.982 39 R CA -0.915 55.024 56.100 -0.268 0.000 0.832 39 R CB 0.066 30.268 30.300 -0.165 0.000 1.340 39 R HN -0.058 nan 8.270 nan 0.000 0.516 40 c N 1.313 119.989 118.600 0.126 0.000 2.291 40 c HA 0.452 5.008 4.570 -0.022 0.000 0.322 40 c C -0.086 174.100 174.090 0.160 0.000 1.205 40 c CA -0.524 55.927 56.329 0.202 0.000 1.495 40 c CB 0.570 43.170 42.510 0.149 0.000 2.127 40 c HN 0.683 nan 8.230 nan 0.000 0.452 41 K N 4.113 124.643 120.400 0.217 0.000 2.339 41 K HA 0.186 4.493 4.320 -0.022 0.000 0.286 41 K C -1.667 175.074 176.600 0.235 0.000 1.050 41 K CA -1.003 55.378 56.287 0.156 0.000 0.956 41 K CB 1.006 33.560 32.500 0.091 0.000 0.990 41 K HN 0.286 nan 8.250 nan 0.000 0.475 42 P HA -0.196 nan 4.420 nan 0.000 0.215 42 P C -0.343 177.069 177.300 0.186 0.000 1.157 42 P CA 0.906 64.080 63.100 0.123 0.000 0.874 42 P CB 0.109 31.847 31.700 0.063 0.000 0.790 43 V N -4.997 114.998 119.914 0.135 0.000 3.049 43 V HA 0.787 4.894 4.120 -0.022 0.000 0.309 43 V C -1.281 174.817 176.094 0.006 0.000 1.148 43 V CA -1.112 61.250 62.300 0.104 0.000 0.990 43 V CB 2.210 34.077 31.823 0.073 0.000 1.039 43 V HN -0.058 nan 8.190 nan 0.000 0.430 44 N N 0.349 119.007 118.700 -0.069 0.000 2.555 44 N HA 0.685 5.411 4.740 -0.022 0.000 0.265 44 N C -1.324 174.000 175.510 -0.310 0.000 1.135 44 N CA -0.119 52.784 53.050 -0.245 0.000 0.925 44 N CB 2.690 40.942 38.487 -0.393 0.000 1.662 44 N HN 0.990 nan 8.380 nan 0.000 0.489 45 T N 2.140 116.430 114.554 -0.441 0.000 2.829 45 T HA 0.560 4.896 4.350 -0.022 0.000 0.280 45 T C -1.174 173.134 174.700 -0.653 0.000 0.999 45 T CA -0.180 61.676 62.100 -0.406 0.000 0.983 45 T CB 0.320 69.003 68.868 -0.308 0.000 0.968 45 T HN 0.252 nan 8.240 nan 0.000 0.446 46 F N 1.677 121.478 119.950 -0.248 0.000 2.458 46 F HA 0.559 5.077 4.527 -0.015 0.000 0.336 46 F C -0.029 175.503 175.800 -0.447 0.000 1.114 46 F CA -1.016 56.802 58.000 -0.303 0.000 0.987 46 F CB 1.546 40.460 39.000 -0.144 0.000 1.130 46 F HN 0.186 nan 8.300 nan 0.000 0.458 47 V N 3.643 123.420 119.914 -0.228 0.000 2.394 47 V HA 0.226 4.332 4.120 -0.022 0.000 0.282 47 V C -0.119 175.832 176.094 -0.238 0.000 1.031 47 V CA -0.803 61.367 62.300 -0.218 0.000 0.881 47 V CB 0.899 32.663 31.823 -0.098 0.000 0.982 47 V HN 0.607 nan 8.190 nan 0.000 0.451 48 H N 4.431 123.523 119.070 0.036 0.000 2.588 48 H HA 0.509 5.053 4.556 -0.021 0.000 0.223 48 H C -0.249 175.085 175.328 0.009 0.000 1.804 48 H CA -0.193 55.861 56.048 0.011 0.000 1.269 48 H CB 0.284 30.029 29.762 -0.030 0.000 1.670 48 H HN 0.643 nan 8.280 nan 0.000 0.539 49 E N 0.623 120.875 120.200 0.086 0.000 2.446 49 E HA 0.184 4.520 4.350 -0.022 0.000 0.276 49 E C -0.132 176.496 176.600 0.046 0.000 0.969 49 E CA -0.781 55.657 56.400 0.062 0.000 0.800 49 E CB 1.918 31.648 29.700 0.051 0.000 1.341 49 E HN 0.383 nan 8.360 nan 0.000 0.460 50 S N 0.100 115.822 115.700 0.036 0.000 2.573 50 S HA 0.048 4.505 4.470 -0.022 0.000 0.277 50 S C 1.257 175.871 174.600 0.023 0.000 1.346 50 S CA -0.423 57.793 58.200 0.028 0.000 1.034 50 S CB 0.574 63.788 63.200 0.023 0.000 0.879 50 S HN 0.570 nan 8.310 nan 0.000 0.528 51 L N 2.789 124.023 121.223 0.018 0.000 2.042 51 L HA -0.019 4.307 4.340 -0.022 0.000 0.210 51 L C 2.703 179.578 176.870 0.009 0.000 1.076 51 L CA 2.341 57.188 54.840 0.012 0.000 0.749 51 L CB -1.183 40.881 42.059 0.007 0.000 0.893 51 L HN 0.980 nan 8.230 nan 0.000 0.432 52 A N -0.981 121.845 122.820 0.009 0.000 1.933 52 A HA -0.227 4.080 4.320 -0.022 0.000 0.218 52 A C 1.940 179.529 177.584 0.009 0.000 1.175 52 A CA 1.918 53.959 52.037 0.007 0.000 0.628 52 A CB -0.726 18.279 19.000 0.009 0.000 0.814 52 A HN 0.514 nan 8.150 nan 0.000 0.444 53 D N -0.471 119.939 120.400 0.015 0.000 2.219 53 D HA -0.059 4.567 4.640 -0.022 0.000 0.205 53 D C 1.947 178.257 176.300 0.017 0.000 0.970 53 D CA 1.141 55.152 54.000 0.019 0.000 0.851 53 D CB -0.170 40.647 40.800 0.028 0.000 0.943 53 D HN 0.260 nan 8.370 nan 0.000 0.488 54 V N 0.715 120.641 119.914 0.019 0.000 2.488 54 V HA -0.169 3.937 4.120 -0.022 0.000 0.246 54 V C 2.302 178.398 176.094 0.003 0.000 1.046 54 V CA 1.223 63.538 62.300 0.025 0.000 1.053 54 V CB -0.421 31.424 31.823 0.036 0.000 0.679 54 V HN 0.161 nan 8.190 nan 0.000 0.458 55 Q N 0.263 120.058 119.800 -0.008 0.000 2.224 55 Q HA -0.090 4.237 4.340 -0.022 0.000 0.203 55 Q C 2.304 178.278 176.000 -0.042 0.000 0.970 55 Q CA 1.457 57.244 55.803 -0.028 0.000 0.865 55 Q CB -0.364 28.362 28.738 -0.021 0.000 0.922 55 Q HN 0.655 nan 8.270 nan 0.000 0.445 56 A N 0.439 123.241 122.820 -0.030 0.000 2.121 56 A HA -0.078 4.229 4.320 -0.022 0.000 0.218 56 A C 2.188 179.722 177.584 -0.083 0.000 1.154 56 A CA 0.739 52.752 52.037 -0.040 0.000 0.679 56 A CB -0.316 18.676 19.000 -0.013 0.000 0.795 56 A HN 0.199 nan 8.150 nan 0.000 0.458 57 V N -1.068 118.797 119.914 -0.081 0.000 2.626 57 V HA -0.278 3.829 4.120 -0.022 0.000 0.252 57 V C 2.291 178.284 176.094 -0.169 0.000 1.067 57 V CA 1.717 63.952 62.300 -0.108 0.000 1.081 57 V CB -1.078 30.721 31.823 -0.039 0.000 0.686 57 V HN 0.707 nan 8.190 nan 0.000 0.468 58 c N 0.866 119.334 118.600 -0.220 0.000 2.443 58 c HA -0.037 4.519 4.570 -0.022 0.000 0.290 58 c C 2.366 176.059 174.090 -0.662 0.000 1.476 58 c CA 1.169 57.218 56.329 -0.466 0.000 1.772 58 c CB -1.544 40.791 42.510 -0.292 0.000 1.714 58 c HN 0.733 nan 8.230 nan 0.000 0.562 59 S N -1.781 113.713 115.700 -0.344 0.000 2.749 59 S HA 0.239 4.696 4.470 -0.022 0.000 0.246 59 S C 0.270 174.801 174.600 -0.116 0.000 1.023 59 S CA -0.413 57.653 58.200 -0.223 0.000 1.012 59 S CB 0.029 63.172 63.200 -0.096 0.000 0.942 59 S HN 0.681 nan 8.310 nan 0.000 0.531 60 Q N 1.162 120.856 119.800 -0.176 0.000 3.060 60 Q HA 0.419 4.746 4.340 -0.022 0.000 0.211 60 Q C -0.446 175.553 176.000 -0.002 0.000 1.164 60 Q CA -0.741 54.855 55.803 -0.344 0.000 0.373 60 Q CB 0.084 28.325 28.738 -0.829 0.000 5.666 60 Q HN 0.153 nan 8.270 nan 0.000 0.318 61 K N 2.155 122.510 120.400 -0.075 0.000 2.363 61 K HA 0.037 4.343 4.320 -0.022 0.000 0.289 61 K C -0.658 176.000 176.600 0.096 0.000 1.063 61 K CA 0.332 56.702 56.287 0.138 0.000 0.967 61 K CB -0.258 32.330 32.500 0.146 0.000 0.987 61 K HN 0.378 nan 8.250 nan 0.000 0.473 62 N N 3.684 122.410 118.700 0.045 0.000 2.475 62 N HA 0.207 4.934 4.740 -0.022 0.000 0.267 62 N C -0.775 174.603 175.510 -0.220 0.000 1.169 62 N CA -0.295 52.579 53.050 -0.293 0.000 0.947 62 N CB 0.503 38.877 38.487 -0.188 0.000 1.061 62 N HN 0.367 nan 8.380 nan 0.000 0.466 63 V N 0.232 119.968 119.914 -0.298 0.000 3.159 63 V HA 0.796 4.902 4.120 -0.022 0.000 0.308 63 V C -0.220 175.764 176.094 -0.183 0.000 1.190 63 V CA -1.226 60.968 62.300 -0.177 0.000 1.037 63 V CB 0.959 32.706 31.823 -0.127 0.000 1.060 63 V HN 0.687 nan 8.190 nan 0.000 0.437 64 A N 0.716 123.463 122.820 -0.122 0.000 2.386 64 A HA 0.630 4.937 4.320 -0.022 0.000 0.248 64 A C 0.411 177.937 177.584 -0.098 0.000 1.082 64 A CA -0.040 51.936 52.037 -0.101 0.000 0.789 64 A CB 0.028 18.985 19.000 -0.072 0.000 1.025 64 A HN 1.217 nan 8.150 nan 0.000 0.490 65 c N 0.648 119.197 118.600 -0.086 0.000 2.396 65 c HA 0.300 4.856 4.570 -0.022 0.000 0.359 65 c C 2.045 176.095 174.090 -0.066 0.000 1.307 65 c CA -0.595 55.687 56.329 -0.078 0.000 2.392 65 c CB 0.623 43.093 42.510 -0.067 0.000 2.245 65 c HN 1.029 nan 8.230 nan 0.000 0.615 66 K N 1.209 121.570 120.400 -0.066 0.000 2.147 66 K HA -0.152 4.154 4.320 -0.022 0.000 0.205 66 K C 1.391 177.961 176.600 -0.049 0.000 1.049 66 K CA 1.899 58.153 56.287 -0.055 0.000 0.936 66 K CB -0.226 32.241 32.500 -0.055 0.000 0.722 66 K HN 0.744 nan 8.250 nan 0.000 0.446 67 N N -0.550 118.119 118.700 -0.052 0.000 2.461 67 N HA -0.019 4.708 4.740 -0.022 0.000 0.188 67 N C 1.012 176.500 175.510 -0.038 0.000 1.134 67 N CA 1.065 54.088 53.050 -0.045 0.000 0.878 67 N CB 0.511 38.967 38.487 -0.051 0.000 0.972 67 N HN 0.242 nan 8.380 nan 0.000 0.456 68 G N -1.555 107.220 108.800 -0.040 0.000 2.213 68 G HA2 -0.253 3.694 3.960 -0.022 0.000 0.226 68 G HA3 -0.253 3.694 3.960 -0.022 0.000 0.226 68 G C -0.158 174.721 174.900 -0.035 0.000 0.992 68 G CA -0.151 44.927 45.100 -0.036 0.000 0.632 68 G HN 0.336 nan 8.290 nan 0.000 0.511 69 Q N 0.636 120.415 119.800 -0.035 0.000 2.454 69 Q HA 0.430 4.756 4.340 -0.022 0.000 0.247 69 Q C 1.392 177.365 176.000 -0.044 0.000 1.028 69 Q CA 1.137 56.924 55.803 -0.027 0.000 0.910 69 Q CB 0.903 29.631 28.738 -0.017 0.000 1.276 69 Q HN 0.626 nan 8.270 nan 0.000 0.489 70 T N -2.201 112.330 114.554 -0.038 0.000 3.215 70 T HA 0.072 4.408 4.350 -0.022 0.000 0.271 70 T C 0.462 175.106 174.700 -0.094 0.000 1.012 70 T CA -0.459 61.596 62.100 -0.075 0.000 0.899 70 T CB -0.199 68.635 68.868 -0.058 0.000 1.089 70 T HN 0.526 nan 8.240 nan 0.000 0.552 71 N N 0.449 119.129 118.700 -0.033 0.000 2.327 71 N HA 0.137 4.864 4.740 -0.022 0.000 0.231 71 N C -0.386 175.126 175.510 0.003 0.000 1.130 71 N CA -0.428 52.662 53.050 0.066 0.000 0.845 71 N CB -0.638 37.944 38.487 0.158 0.000 1.073 71 N HN 0.301 nan 8.380 nan 0.000 0.496 72 c N 0.589 119.056 118.600 -0.221 0.000 2.397 72 c HA 0.605 5.162 4.570 -0.022 0.000 0.343 72 c C -0.750 173.041 174.090 -0.499 0.000 1.188 72 c CA -0.407 55.811 56.329 -0.185 0.000 1.992 72 c CB -0.127 42.302 42.510 -0.135 0.000 2.358 72 c HN 0.401 nan 8.230 nan 0.000 0.518 73 Y N 0.697 120.970 120.300 -0.045 0.000 2.457 73 Y HA 0.491 5.027 4.550 -0.022 0.000 0.343 73 Y C -0.084 175.768 175.900 -0.081 0.000 0.994 73 Y CA -0.511 57.558 58.100 -0.051 0.000 1.031 73 Y CB 1.202 39.637 38.460 -0.042 0.000 1.246 73 Y HN 0.629 nan 8.280 nan 0.000 0.449 74 Q N 1.994 121.814 119.800 0.034 0.000 2.282 74 Q HA 0.558 4.884 4.340 -0.022 0.000 0.260 74 Q C -0.572 175.421 176.000 -0.012 0.000 0.964 74 Q CA -0.880 54.922 55.803 -0.001 0.000 0.880 74 Q CB 1.355 30.076 28.738 -0.029 0.000 1.286 74 Q HN 0.800 nan 8.270 nan 0.000 0.445 75 S N 2.948 118.668 115.700 0.032 0.000 2.562 75 S HA 0.054 4.511 4.470 -0.022 0.000 0.281 75 S C 0.395 175.095 174.600 0.168 0.000 1.333 75 S CA -0.373 57.840 58.200 0.023 0.000 1.052 75 S CB 0.333 63.582 63.200 0.081 0.000 0.884 75 S HN 0.670 nan 8.310 nan 0.000 0.506 76 Y N 1.888 122.282 120.300 0.156 0.000 2.242 76 Y HA 0.101 4.639 4.550 -0.021 0.000 0.291 76 Y C 1.920 177.959 175.900 0.232 0.000 1.137 76 Y CA 0.832 59.026 58.100 0.157 0.000 1.181 76 Y CB -0.710 37.808 38.460 0.097 0.000 0.989 76 Y HN 0.747 nan 8.280 nan 0.000 0.527 77 S N -0.778 115.106 115.700 0.306 0.000 2.704 77 S HA 0.464 4.921 4.470 -0.022 0.000 0.305 77 S C -0.031 174.491 174.600 -0.131 0.000 1.107 77 S CA -0.558 57.712 58.200 0.117 0.000 0.993 77 S CB 0.735 63.987 63.200 0.087 0.000 1.110 77 S HN 0.271 nan 8.310 nan 0.000 0.534 78 T N 1.197 115.548 114.554 -0.337 0.000 2.899 78 T HA 0.598 4.934 4.350 -0.022 0.000 0.295 78 T C -0.061 174.567 174.700 -0.120 0.000 1.033 78 T CA -0.504 61.365 62.100 -0.385 0.000 1.084 78 T CB 0.276 68.949 68.868 -0.325 0.000 0.979 78 T HN 0.591 nan 8.240 nan 0.000 0.532 79 M N 1.488 121.055 119.600 -0.055 0.000 2.644 79 M HA 0.400 4.867 4.480 -0.022 0.000 0.304 79 M C 0.162 176.485 176.300 0.037 0.000 1.215 79 M CA -0.950 54.357 55.300 0.013 0.000 0.871 79 M CB 2.577 35.206 32.600 0.047 0.000 1.740 79 M HN 0.732 nan 8.290 nan 0.000 0.464 80 S N 2.303 118.041 115.700 0.063 0.000 2.488 80 S HA 0.511 4.967 4.470 -0.022 0.000 0.278 80 S C -0.784 173.904 174.600 0.147 0.000 1.259 80 S CA -0.556 57.708 58.200 0.106 0.000 1.061 80 S CB -0.466 62.806 63.200 0.121 0.000 0.910 80 S HN 0.464 nan 8.310 nan 0.000 0.491 81 I N 2.203 122.856 120.570 0.138 0.000 2.969 81 I HA 0.713 4.870 4.170 -0.022 0.000 0.307 81 I C -0.660 175.535 176.117 0.131 0.000 1.149 81 I CA -0.461 60.888 61.300 0.081 0.000 1.008 81 I CB 2.257 40.299 38.000 0.071 0.000 1.232 81 I HN 0.336 nan 8.210 nan 0.000 0.435 82 T N 2.769 117.387 114.554 0.105 0.000 2.809 82 T HA 0.399 4.736 4.350 -0.022 0.000 0.284 82 T C -1.214 173.590 174.700 0.173 0.000 0.992 82 T CA -0.152 62.061 62.100 0.188 0.000 0.957 82 T CB 0.867 69.919 68.868 0.305 0.000 0.942 82 T HN 0.831 nan 8.240 nan 0.000 0.439 83 D N 1.544 122.028 120.400 0.141 0.000 2.198 83 D HA 0.459 5.086 4.640 -0.022 0.000 0.245 83 D C -0.756 175.632 176.300 0.146 0.000 1.079 83 D CA -0.346 53.721 54.000 0.112 0.000 0.854 83 D CB 0.640 41.499 40.800 0.098 0.000 1.148 83 D HN 0.469 nan 8.370 nan 0.000 0.456 84 c N 4.348 123.020 118.600 0.119 0.000 2.319 84 c HA 0.646 5.203 4.570 -0.022 0.000 0.323 84 c C -0.190 174.032 174.090 0.219 0.000 1.277 84 c CA -0.799 55.622 56.329 0.153 0.000 1.517 84 c CB 0.199 42.718 42.510 0.016 0.000 2.206 84 c HN 0.639 nan 8.230 nan 0.000 0.486 85 R N 2.094 122.783 120.500 0.315 0.000 2.575 85 R HA 0.331 4.658 4.340 -0.022 0.000 0.293 85 R C -0.463 175.977 176.300 0.233 0.000 0.983 85 R CA -0.356 55.907 56.100 0.272 0.000 0.887 85 R CB 1.125 31.510 30.300 0.141 0.000 1.184 85 R HN 0.836 nan 8.270 nan 0.000 0.445 86 E N 1.884 122.124 120.200 0.066 0.000 2.452 86 E HA -0.024 4.313 4.350 -0.022 0.000 0.261 86 E C -0.073 176.446 176.600 -0.134 0.000 0.987 86 E CA 0.468 56.691 56.400 -0.294 0.000 0.926 86 E CB 0.804 30.351 29.700 -0.254 0.000 0.934 86 E HN 0.638 nan 8.360 nan 0.000 0.452 87 T N 0.190 114.647 114.554 -0.161 0.000 2.754 87 T HA 0.186 4.523 4.350 -0.022 0.000 0.286 87 T C 1.330 175.990 174.700 -0.067 0.000 0.997 87 T CA -0.378 61.678 62.100 -0.073 0.000 0.982 87 T CB 1.279 70.112 68.868 -0.060 0.000 1.027 87 T HN 0.498 nan 8.240 nan 0.000 0.529 88 G N 0.013 108.791 108.800 -0.036 0.000 2.443 88 G HA2 -0.125 3.821 3.960 -0.022 0.000 0.219 88 G HA3 -0.125 3.821 3.960 -0.022 0.000 0.219 88 G C 1.613 176.494 174.900 -0.032 0.000 1.131 88 G CA 0.731 45.814 45.100 -0.028 0.000 0.775 88 G HN 0.930 nan 8.290 nan 0.000 0.547 89 S N -0.522 115.155 115.700 -0.038 0.000 2.524 89 S HA 0.241 4.697 4.470 -0.022 0.000 0.216 89 S C 1.238 175.810 174.600 -0.047 0.000 0.987 89 S CA 0.487 58.667 58.200 -0.034 0.000 0.909 89 S CB -0.012 63.172 63.200 -0.027 0.000 0.781 89 S HN 0.221 nan 8.310 nan 0.000 0.521 90 S N 2.033 117.687 115.700 -0.077 0.000 2.593 90 S HA 0.191 4.647 4.470 -0.022 0.000 0.300 90 S C -0.374 174.191 174.600 -0.058 0.000 1.267 90 S CA -0.003 58.135 58.200 -0.103 0.000 1.065 90 S CB -0.004 63.072 63.200 -0.207 0.000 0.807 90 S HN 0.624 nan 8.310 nan 0.000 0.499 91 K N 3.881 124.261 120.400 -0.033 0.000 2.571 91 K HA 0.177 4.484 4.320 -0.022 0.000 0.252 91 K C -1.501 175.123 176.600 0.041 0.000 0.956 91 K CA -0.780 55.515 56.287 0.015 0.000 0.822 91 K CB 0.868 33.373 32.500 0.008 0.000 1.286 91 K HN 0.679 nan 8.250 nan 0.000 0.439 92 Y N 5.525 125.815 120.300 -0.016 0.000 2.805 92 Y HA 0.013 4.551 4.550 -0.020 0.000 0.337 92 Y C -1.357 174.542 175.900 -0.002 0.000 1.252 92 Y CA -0.485 57.614 58.100 -0.002 0.000 1.515 92 Y CB 0.852 39.315 38.460 0.005 0.000 1.305 92 Y HN 0.536 nan 8.280 nan 0.000 0.600 93 P HA -0.006 nan 4.420 nan 0.000 0.249 93 P C -0.721 176.315 177.300 -0.441 0.000 1.229 93 P CA 0.540 62.917 63.100 -1.205 0.000 0.788 93 P CB 0.371 31.447 31.700 -1.040 0.000 1.072 94 N N 0.867 119.434 118.700 -0.222 0.000 3.188 94 N HA 0.100 4.827 4.740 -0.022 0.000 0.279 94 N C -0.124 175.352 175.510 -0.058 0.000 1.213 94 N CA -0.108 52.877 53.050 -0.108 0.000 1.138 94 N CB -0.209 38.228 38.487 -0.083 0.000 1.417 94 N HN 0.139 nan 8.380 nan 0.000 0.526 95 c N 1.028 119.620 118.600 -0.014 0.000 2.644 95 c HA 0.598 5.155 4.570 -0.022 0.000 0.417 95 c C 1.096 175.148 174.090 -0.065 0.000 1.304 95 c CA -0.818 55.496 56.329 -0.026 0.000 2.035 95 c CB -0.533 42.068 42.510 0.150 0.000 2.673 95 c HN 0.593 nan 8.230 nan 0.000 0.602 96 A N 2.682 125.346 122.820 -0.260 0.000 2.393 96 A HA 0.820 5.127 4.320 -0.022 0.000 0.306 96 A C -1.436 175.914 177.584 -0.389 0.000 1.050 96 A CA -0.373 51.565 52.037 -0.165 0.000 0.724 96 A CB 0.736 19.677 19.000 -0.098 0.000 1.248 96 A HN 0.799 nan 8.150 nan 0.000 0.424 97 Y N 0.546 120.870 120.300 0.041 0.000 2.499 97 Y HA 0.561 5.095 4.550 -0.026 0.000 0.347 97 Y C 0.233 176.168 175.900 0.058 0.000 0.987 97 Y CA -0.651 57.481 58.100 0.053 0.000 1.044 97 Y CB 2.288 40.790 38.460 0.069 0.000 1.245 97 Y HN 0.686 nan 8.280 nan 0.000 0.461 98 K N 1.371 121.900 120.400 0.215 0.000 2.185 98 K HA 0.490 4.796 4.320 -0.022 0.000 0.269 98 K C -1.107 175.600 176.600 0.179 0.000 0.987 98 K CA -0.349 56.028 56.287 0.150 0.000 0.865 98 K CB 0.866 33.427 32.500 0.101 0.000 1.090 98 K HN 0.721 nan 8.250 nan 0.000 0.450 99 T N 2.928 117.575 114.554 0.155 0.000 2.767 99 T HA 0.275 4.612 4.350 -0.022 0.000 0.284 99 T C -0.840 173.929 174.700 0.116 0.000 0.973 99 T CA -0.387 61.809 62.100 0.160 0.000 0.996 99 T CB 1.371 70.341 68.868 0.171 0.000 0.927 99 T HN 0.526 nan 8.240 nan 0.000 0.456 100 T N 3.477 118.100 114.554 0.115 0.000 2.881 100 T HA 0.400 4.736 4.350 -0.022 0.000 0.291 100 T C -0.543 174.206 174.700 0.081 0.000 0.990 100 T CA -0.740 61.411 62.100 0.085 0.000 0.976 100 T CB 1.787 70.703 68.868 0.081 0.000 0.970 100 T HN 0.451 nan 8.240 nan 0.000 0.438 101 Q N 2.149 121.981 119.800 0.055 0.000 2.230 101 Q HA 0.786 5.113 4.340 -0.022 0.000 0.253 101 Q C -0.914 175.114 176.000 0.046 0.000 0.919 101 Q CA -0.294 55.536 55.803 0.045 0.000 0.908 101 Q CB 1.137 29.876 28.738 0.002 0.000 1.245 101 Q HN 0.944 nan 8.270 nan 0.000 0.437 102 A N 3.529 126.383 122.820 0.057 0.000 2.586 102 A HA 0.653 4.960 4.320 -0.022 0.000 0.290 102 A C -1.709 175.905 177.584 0.049 0.000 1.086 102 A CA -0.944 51.123 52.037 0.049 0.000 0.665 102 A CB 1.353 20.387 19.000 0.056 0.000 1.279 102 A HN 0.750 nan 8.150 nan 0.000 0.423 103 N N 1.386 120.105 118.700 0.031 0.000 2.442 103 N HA 0.527 5.254 4.740 -0.022 0.000 0.274 103 N C -1.267 174.240 175.510 -0.006 0.000 1.002 103 N CA -0.330 52.727 53.050 0.012 0.000 0.910 103 N CB 1.751 40.235 38.487 -0.006 0.000 1.244 103 N HN 0.744 nan 8.380 nan 0.000 0.492 104 K N 0.371 120.763 120.400 -0.013 0.000 2.579 104 K HA 0.386 4.692 4.320 -0.022 0.000 0.284 104 K C -0.996 175.574 176.600 -0.050 0.000 0.990 104 K CA -0.810 55.465 56.287 -0.021 0.000 0.880 104 K CB 1.642 34.184 32.500 0.070 0.000 1.488 104 K HN 0.312 nan 8.250 nan 0.000 0.425 105 H N 1.160 120.260 119.070 0.050 0.000 2.707 105 H HA 0.269 4.811 4.556 -0.023 0.000 0.359 105 H C 0.203 175.541 175.328 0.017 0.000 1.113 105 H CA -0.063 56.009 56.048 0.039 0.000 1.422 105 H CB 1.023 30.801 29.762 0.027 0.000 1.443 105 H HN 0.536 nan 8.280 nan 0.000 0.591 106 I N -0.124 120.515 120.570 0.116 0.000 2.648 106 I HA 0.470 4.626 4.170 -0.022 0.000 0.304 106 I C -0.869 175.181 176.117 -0.112 0.000 1.009 106 I CA -1.116 60.174 61.300 -0.018 0.000 1.114 106 I CB 1.525 39.605 38.000 0.133 0.000 1.293 106 I HN 0.182 nan 8.210 nan 0.000 0.449 107 I N 5.906 126.281 120.570 -0.324 0.000 2.410 107 I HA 0.480 4.637 4.170 -0.022 0.000 0.286 107 I C -0.149 175.789 176.117 -0.299 0.000 1.009 107 I CA -0.530 60.632 61.300 -0.229 0.000 1.111 107 I CB 1.801 39.681 38.000 -0.200 0.000 1.262 107 I HN 0.563 nan 8.210 nan 0.000 0.443 108 V N 2.570 122.420 119.914 -0.107 0.000 2.864 108 V HA 1.009 5.116 4.120 -0.022 0.000 0.314 108 V C -0.060 176.054 176.094 0.033 0.000 1.073 108 V CA -0.934 61.346 62.300 -0.034 0.000 0.956 108 V CB 1.707 33.555 31.823 0.042 0.000 1.023 108 V HN 0.788 nan 8.190 nan 0.000 0.435 109 A N 2.113 124.963 122.820 0.051 0.000 2.290 109 A HA 0.766 5.072 4.320 -0.022 0.000 0.310 109 A C -0.107 177.475 177.584 -0.004 0.000 1.202 109 A CA -0.348 51.726 52.037 0.061 0.000 0.837 109 A CB 0.396 19.455 19.000 0.099 0.000 1.139 109 A HN 1.153 nan 8.150 nan 0.000 0.509 110 c N 1.499 120.048 118.600 -0.084 0.000 2.493 110 c HA 0.887 5.444 4.570 -0.022 0.000 0.326 110 c C 0.176 173.965 174.090 -0.502 0.000 1.200 110 c CA -0.488 55.583 56.329 -0.430 0.000 1.739 110 c CB 0.929 42.916 42.510 -0.873 0.000 2.300 110 c HN 0.973 nan 8.230 nan 0.000 0.500 111 E N -0.146 119.777 120.200 -0.461 0.000 2.437 111 E HA 0.565 4.902 4.350 -0.022 0.000 0.280 111 E C -0.187 176.397 176.600 -0.027 0.000 1.044 111 E CA -0.221 56.097 56.400 -0.136 0.000 0.826 111 E CB 2.076 31.763 29.700 -0.022 0.000 1.358 111 E HN 1.281 nan 8.360 nan 0.000 0.459 112 G N 1.510 110.377 108.800 0.112 0.000 2.750 112 G HA2 -0.221 3.725 3.960 -0.022 0.000 0.228 112 G HA3 -0.221 3.725 3.960 -0.022 0.000 0.228 112 G C -0.733 174.259 174.900 0.153 0.000 1.367 112 G CA -0.230 44.930 45.100 0.101 0.000 0.871 112 G HN 0.446 nan 8.290 nan 0.000 0.560 113 N N 1.067 119.820 118.700 0.088 0.000 2.500 113 N HA 0.482 5.208 4.740 -0.022 0.000 0.291 113 N C -1.808 173.729 175.510 0.045 0.000 1.092 113 N CA -0.742 52.354 53.050 0.078 0.000 0.890 113 N CB 1.523 40.042 38.487 0.053 0.000 1.466 113 N HN 0.772 nan 8.380 nan 0.000 0.507 114 P HA 0.049 nan 4.420 nan 0.000 0.268 114 P C -0.691 176.673 177.300 0.106 0.000 1.208 114 P CA -0.058 63.079 63.100 0.062 0.000 0.777 114 P CB 0.640 32.360 31.700 0.035 0.000 0.875 115 Y N 2.497 122.775 120.300 -0.037 0.000 2.624 115 Y HA 0.277 4.815 4.550 -0.021 0.000 0.354 115 Y C 0.380 176.243 175.900 -0.062 0.000 1.051 115 Y CA -0.251 57.820 58.100 -0.049 0.000 1.377 115 Y CB -0.395 38.021 38.460 -0.073 0.000 1.168 115 Y HN 0.229 nan 8.280 nan 0.000 0.525 116 V N 4.025 123.840 119.914 -0.164 0.000 3.126 116 V HA 0.756 4.862 4.120 -0.022 0.000 0.314 116 V C -2.883 173.080 176.094 -0.218 0.000 1.138 116 V CA -3.414 58.790 62.300 -0.159 0.000 1.034 116 V CB 1.957 33.733 31.823 -0.080 0.000 1.075 116 V HN 0.434 nan 8.190 nan 0.000 0.442 117 P HA 0.312 nan 4.420 nan 0.000 0.271 117 P C 0.411 177.643 177.300 -0.114 0.000 1.216 117 P CA 0.204 63.239 63.100 -0.107 0.000 0.771 117 P CB 1.062 32.742 31.700 -0.032 0.000 0.864 118 V N -0.590 119.243 119.914 -0.135 0.000 3.485 118 V HA 0.378 4.485 4.120 -0.022 0.000 0.280 118 V C 0.054 175.868 176.094 -0.467 0.000 1.495 118 V CA 0.516 62.657 62.300 -0.265 0.000 1.018 118 V CB -0.439 31.221 31.823 -0.271 0.000 0.818 118 V HN 0.457 nan 8.190 nan 0.000 0.436 119 H N -0.303 118.776 119.070 0.015 0.000 3.038 119 H HA 0.478 5.032 4.556 -0.003 0.000 0.362 119 H C -2.013 173.376 175.328 0.101 0.000 1.167 119 H CA -0.759 55.318 56.048 0.047 0.000 1.197 119 H CB 2.294 32.065 29.762 0.015 0.000 1.840 119 H HN 0.211 nan 8.280 nan 0.000 0.540 120 F N 2.282 122.291 119.950 0.098 0.000 2.350 120 F HA 0.116 4.627 4.527 -0.027 0.000 0.365 120 F C 1.115 176.933 175.800 0.029 0.000 1.122 120 F CA -0.487 57.532 58.000 0.033 0.000 1.139 120 F CB 0.550 39.545 39.000 -0.008 0.000 1.220 120 F HN 0.570 nan 8.300 nan 0.000 0.499 121 D N 3.426 123.693 120.400 -0.221 0.000 2.162 121 D HA 0.299 4.925 4.640 -0.022 0.000 0.203 121 D C 0.149 176.308 176.300 -0.235 0.000 0.967 121 D CA 1.382 55.278 54.000 -0.172 0.000 0.840 121 D CB 0.383 41.093 40.800 -0.150 0.000 0.972 121 D HN 0.608 nan 8.370 nan 0.000 0.482 122 A N -1.762 120.756 122.820 -0.503 0.000 2.402 122 A HA 0.569 4.876 4.320 -0.022 0.000 0.295 122 A C -1.417 175.881 177.584 -0.476 0.000 1.001 122 A CA -0.647 51.177 52.037 -0.356 0.000 0.592 122 A CB 0.556 19.461 19.000 -0.159 0.000 1.404 122 A HN -0.077 nan 8.150 nan 0.000 0.493 123 S N -0.722 114.900 115.700 -0.131 0.000 2.571 123 S HA 0.689 5.146 4.470 -0.022 0.000 0.284 123 S C -0.537 174.085 174.600 0.037 0.000 1.128 123 S CA -0.457 57.742 58.200 -0.002 0.000 0.970 123 S CB 1.605 64.913 63.200 0.180 0.000 1.039 123 S HN 1.066 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.958 119.914 0.074 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 124 V CA 0.000 62.356 62.300 0.094 0.000 1.235 124 V CB 0.000 31.864 31.823 0.068 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556