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 3hsa_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLDALXGNA SEVDLGXLAA ELSPILGDNE ELQLAYXXVR DLFVFTSXRL DATA SEQUENCE ILIDXQGVTG XXVSYHSIPY XAIVHFQVET AGTFDXDAEL XLWISGQHEP DATA SEQUENCE LVXELXRGTD VVGIQXTIAR YALG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.969 174.900 0.116 0.000 0.946 2 G CA 0.000 45.149 45.100 0.082 0.000 0.502 3 F N 1.324 121.281 119.950 0.011 0.000 2.126 3 F HA 0.011 4.538 4.527 0.000 0.000 0.299 3 F C 2.144 177.951 175.800 0.012 0.000 1.096 3 F CA 1.606 59.614 58.000 0.014 0.000 1.255 3 F CB 0.053 39.062 39.000 0.016 0.000 0.997 3 F HN 0.304 nan 8.300 nan 0.000 0.479 4 L N 0.008 121.200 121.223 -0.053 0.000 2.083 4 L HA -0.246 4.094 4.340 0.000 0.000 0.209 4 L C 2.160 178.940 176.870 -0.150 0.000 1.083 4 L CA 1.525 56.275 54.840 -0.151 0.000 0.752 4 L CB -0.713 41.334 42.059 -0.020 0.000 0.899 4 L HN 0.097 nan 8.230 nan 0.000 0.433 5 D N -0.174 120.179 120.400 -0.079 0.000 2.149 5 D HA -0.193 4.447 4.640 0.000 0.000 0.198 5 D C 2.133 178.374 176.300 -0.099 0.000 0.990 5 D CA 1.431 55.392 54.000 -0.065 0.000 0.839 5 D CB -0.021 40.764 40.800 -0.024 0.000 0.948 5 D HN 0.409 nan 8.370 nan 0.000 0.460 6 A N 1.068 123.804 122.820 -0.139 0.000 1.845 6 A HA -0.064 4.256 4.320 0.000 0.000 0.215 6 A C 1.558 179.020 177.584 -0.205 0.000 1.195 6 A CA 0.646 52.594 52.037 -0.148 0.000 0.616 6 A CB -0.821 18.101 19.000 -0.130 0.000 0.832 6 A HN 0.148 nan 8.150 nan 0.000 0.443 10 N N -0.339 118.337 118.700 -0.039 0.000 1.710 10 N HA 0.039 4.779 4.740 0.000 0.000 0.213 10 N C 1.913 177.401 175.510 -0.037 0.000 1.023 10 N CA 2.106 55.136 53.050 -0.033 0.000 4.075 10 N CB -1.496 36.974 38.487 -0.027 0.000 0.686 10 N HN 2.596 nan 8.380 nan 0.000 0.276 11 A N 0.667 123.464 122.820 -0.040 0.000 2.600 11 A HA 0.453 4.774 4.320 0.000 0.000 0.244 11 A C 0.939 178.500 177.584 -0.039 0.000 1.016 11 A CA 1.518 53.533 52.037 -0.036 0.000 0.778 11 A CB -0.522 18.456 19.000 -0.037 0.000 0.920 11 A HN 2.229 nan 8.150 nan 0.000 0.513 12 S N 0.954 116.632 115.700 -0.038 0.000 2.564 12 S HA 0.088 4.558 4.470 0.000 0.000 0.278 12 S C 1.165 175.757 174.600 -0.014 0.000 1.333 12 S CA 0.272 58.442 58.200 -0.050 0.000 1.048 12 S CB 0.709 63.869 63.200 -0.065 0.000 0.900 12 S HN 0.827 nan 8.310 nan 0.000 0.505 13 E N 2.893 123.100 120.200 0.012 0.000 2.208 13 E HA -0.004 4.347 4.350 0.000 0.000 0.193 13 E C -0.137 176.498 176.600 0.060 0.000 0.988 13 E CA 0.499 56.945 56.400 0.076 0.000 0.828 13 E CB 0.253 30.049 29.700 0.160 0.000 0.763 13 E HN 0.525 nan 8.360 nan 0.000 0.478 14 V N 2.202 122.131 119.914 0.025 0.000 2.509 14 V HA 0.021 4.141 4.120 0.000 0.000 0.284 14 V C 0.002 176.104 176.094 0.015 0.000 1.047 14 V CA -0.600 61.716 62.300 0.026 0.000 0.952 14 V CB 1.483 33.319 31.823 0.021 0.000 0.988 14 V HN 0.108 nan 8.190 nan 0.000 0.469 15 D N 4.011 124.424 120.400 0.023 0.000 2.367 15 D HA 0.120 4.760 4.640 0.000 0.000 0.255 15 D C 0.976 177.286 176.300 0.017 0.000 1.300 15 D CA 0.216 54.227 54.000 0.018 0.000 0.959 15 D CB 0.810 41.622 40.800 0.021 0.000 1.064 15 D HN 0.469 nan 8.370 nan 0.000 0.509 16 L N 2.828 124.058 121.223 0.011 0.000 2.109 16 L HA 0.065 4.405 4.340 0.000 0.000 0.207 16 L C 1.847 178.728 176.870 0.019 0.000 1.086 16 L CA 0.540 55.389 54.840 0.015 0.000 0.760 16 L CB -0.607 41.459 42.059 0.010 0.000 0.910 16 L HN 0.340 nan 8.230 nan 0.000 0.437 20 A N 0.651 123.485 122.820 0.024 0.000 1.908 20 A HA 0.015 4.335 4.320 0.000 0.000 0.218 20 A C 2.265 179.856 177.584 0.012 0.000 1.181 20 A CA 2.716 54.764 52.037 0.019 0.000 0.627 20 A CB -1.008 18.003 19.000 0.019 0.000 0.818 20 A HN 0.686 nan 8.150 nan 0.000 0.445 21 A N -0.286 122.541 122.820 0.011 0.000 1.902 21 A HA -0.179 4.141 4.320 0.000 0.000 0.217 21 A C 1.925 179.511 177.584 0.004 0.000 1.181 21 A CA 1.713 53.754 52.037 0.006 0.000 0.623 21 A CB -0.513 18.491 19.000 0.007 0.000 0.818 21 A HN 0.657 nan 8.150 nan 0.000 0.443 22 E N -0.276 119.931 120.200 0.011 0.000 2.107 22 E HA -0.041 4.309 4.350 0.000 0.000 0.191 22 E C 1.717 178.318 176.600 0.001 0.000 0.982 22 E CA 0.936 57.343 56.400 0.012 0.000 0.809 22 E CB -0.195 29.523 29.700 0.031 0.000 0.756 22 E HN 0.605 nan 8.360 nan 0.000 0.459 23 L N 0.615 121.841 121.223 0.006 0.000 2.492 23 L HA 0.001 4.341 4.340 0.000 0.000 0.223 23 L C 2.457 179.306 176.870 -0.035 0.000 1.132 23 L CA 0.019 54.850 54.840 -0.015 0.000 0.850 23 L CB -0.200 41.865 42.059 0.011 0.000 0.966 23 L HN 0.116 nan 8.230 nan 0.000 0.454 24 S N 1.299 116.986 115.700 -0.022 0.000 2.389 24 S HA -0.149 4.321 4.470 0.000 0.000 0.231 24 S C -0.281 174.296 174.600 -0.038 0.000 1.052 24 S CA 1.816 60.002 58.200 -0.024 0.000 1.053 24 S CB -0.745 62.446 63.200 -0.015 0.000 0.886 24 S HN 0.246 nan 8.310 nan 0.000 0.456 25 P HA 0.052 nan 4.420 nan 0.000 0.222 25 P C 1.213 178.468 177.300 -0.075 0.000 1.147 25 P CA 0.864 63.928 63.100 -0.059 0.000 0.790 25 P CB -0.242 31.419 31.700 -0.066 0.000 0.780 26 I N -5.626 114.887 120.570 -0.095 0.000 3.976 26 I HA 0.222 4.392 4.170 0.000 0.000 0.337 26 I C 0.001 176.072 176.117 -0.077 0.000 1.359 26 I CA -0.117 61.120 61.300 -0.105 0.000 1.098 26 I CB -0.161 37.737 38.000 -0.170 0.000 1.027 26 I HN -0.258 nan 8.210 nan 0.000 0.394 27 L N 2.031 123.220 121.223 -0.057 0.000 2.343 27 L HA 0.626 4.966 4.340 0.000 0.000 0.275 27 L C 0.962 177.811 176.870 -0.034 0.000 1.056 27 L CA -0.685 54.129 54.840 -0.042 0.000 0.804 27 L CB 1.321 43.363 42.059 -0.029 0.000 1.203 27 L HN 0.160 nan 8.230 nan 0.000 0.440 28 G N 0.223 109.005 108.800 -0.030 0.000 2.544 28 G HA2 0.017 3.977 3.960 0.000 0.000 0.242 28 G HA3 0.017 3.977 3.960 0.000 0.000 0.242 28 G C 0.403 175.295 174.900 -0.012 0.000 1.247 28 G CA -0.405 44.682 45.100 -0.021 0.000 0.840 28 G HN 0.764 nan 8.290 nan 0.000 0.578 29 D N 0.510 120.904 120.400 -0.009 0.000 2.263 29 D HA -0.135 4.505 4.640 0.000 0.000 0.208 29 D C 1.673 177.975 176.300 0.003 0.000 0.971 29 D CA 1.046 55.044 54.000 -0.004 0.000 0.867 29 D CB 0.190 40.989 40.800 -0.003 0.000 0.929 29 D HN 0.581 nan 8.370 nan 0.000 0.492 30 N N 0.489 119.192 118.700 0.005 0.000 2.276 30 N HA -0.046 4.694 4.740 0.000 0.000 0.212 30 N C -0.179 175.341 175.510 0.017 0.000 1.127 30 N CA -0.001 53.056 53.050 0.013 0.000 0.834 30 N CB 0.268 38.763 38.487 0.014 0.000 1.014 30 N HN 0.177 nan 8.380 nan 0.000 0.491 31 E N 0.367 120.573 120.200 0.011 0.000 2.222 31 E HA 0.253 4.603 4.350 0.000 0.000 0.267 31 E C -1.170 175.441 176.600 0.019 0.000 0.884 31 E CA -0.499 55.909 56.400 0.012 0.000 0.764 31 E CB 1.297 30.992 29.700 -0.009 0.000 1.169 31 E HN 0.041 nan 8.360 nan 0.000 0.413 32 E N 2.997 123.219 120.200 0.036 0.000 2.222 32 E HA 0.208 4.558 4.350 0.000 0.000 0.267 32 E C -0.845 175.787 176.600 0.053 0.000 0.884 32 E CA -0.969 55.457 56.400 0.043 0.000 0.764 32 E CB 2.057 31.791 29.700 0.055 0.000 1.169 32 E HN 0.463 nan 8.360 nan 0.000 0.413 33 L N 2.453 123.704 121.223 0.046 0.000 2.455 33 L HA 0.016 4.356 4.340 0.000 0.000 0.272 33 L C 0.871 177.792 176.870 0.085 0.000 1.174 33 L CA 1.037 55.912 54.840 0.058 0.000 0.869 33 L CB 0.332 42.418 42.059 0.044 0.000 1.130 33 L HN 0.508 nan 8.230 nan 0.000 0.474 34 Q N 4.371 124.246 119.800 0.126 0.000 2.586 34 Q HA 0.413 4.753 4.340 0.000 0.000 0.243 34 Q C -0.760 175.320 176.000 0.134 0.000 0.846 34 Q CA 0.107 56.001 55.803 0.152 0.000 0.959 34 Q CB 0.894 29.779 28.738 0.245 0.000 1.227 34 Q HN 0.574 nan 8.270 nan 0.000 0.611 35 L N -0.519 120.810 121.223 0.176 0.000 2.540 35 L HA 0.816 5.156 4.340 0.000 0.000 0.256 35 L C -1.680 175.282 176.870 0.153 0.000 1.001 35 L CA -1.044 53.855 54.840 0.098 0.000 0.843 35 L CB 2.417 44.527 42.059 0.085 0.000 1.436 35 L HN -0.019 nan 8.230 nan 0.000 0.410 36 A N 0.971 123.765 122.820 -0.042 0.000 2.547 36 A HA 0.840 5.160 4.320 0.000 0.000 0.297 36 A C -2.103 175.385 177.584 -0.161 0.000 1.056 36 A CA -0.354 51.715 52.037 0.053 0.000 0.688 36 A CB 1.337 20.379 19.000 0.069 0.000 1.282 36 A HN 0.546 nan 8.150 nan 0.000 0.400 41 R N 0.342 120.849 120.500 0.012 0.000 2.297 41 R HA 0.218 4.558 4.340 0.000 0.000 0.197 41 R C 0.409 176.706 176.300 -0.005 0.000 0.943 41 R CA 1.266 57.366 56.100 0.001 0.000 1.038 41 R CB -0.905 29.387 30.300 -0.014 0.000 0.957 41 R HN 0.720 nan 8.270 nan 0.000 0.484 42 D N -0.680 119.722 120.400 0.004 0.000 2.388 42 D HA 0.585 5.225 4.640 0.000 0.000 0.254 42 D C -0.280 176.037 176.300 0.028 0.000 1.111 42 D CA -0.373 53.609 54.000 -0.029 0.000 0.993 42 D CB 1.369 42.132 40.800 -0.063 0.000 1.118 42 D HN 0.168 nan 8.370 nan 0.000 0.502 43 L N 0.224 121.427 121.223 -0.035 0.000 2.408 43 L HA 0.404 4.744 4.340 0.000 0.000 0.268 43 L C -1.000 175.847 176.870 -0.038 0.000 0.986 43 L CA -0.848 54.024 54.840 0.053 0.000 0.820 43 L CB 1.630 43.700 42.059 0.018 0.000 1.303 43 L HN 0.146 nan 8.230 nan 0.000 0.411 44 F N 2.484 122.453 119.950 0.032 0.000 2.334 44 F HA 0.416 4.943 4.527 0.000 0.000 0.367 44 F C 0.050 175.810 175.800 -0.067 0.000 1.115 44 F CA -0.604 57.368 58.000 -0.048 0.000 1.116 44 F CB 1.514 40.569 39.000 0.093 0.000 1.230 44 F HN -0.012 nan 8.300 nan 0.000 0.484 45 V N 5.071 124.925 119.914 -0.100 0.000 2.370 45 V HA 0.312 4.432 4.120 0.000 0.000 0.279 45 V C -0.422 175.534 176.094 -0.231 0.000 1.029 45 V CA -0.813 61.453 62.300 -0.057 0.000 0.870 45 V CB 0.873 32.678 31.823 -0.030 0.000 0.984 45 V HN 0.374 nan 8.190 nan 0.000 0.451 46 F N 3.478 123.488 119.950 0.100 0.000 2.385 46 F HA 0.542 5.069 4.527 0.000 0.000 0.360 46 F C 0.949 176.737 175.800 -0.020 0.000 1.122 46 F CA -0.407 57.619 58.000 0.043 0.000 1.090 46 F CB 1.692 40.752 39.000 0.100 0.000 1.150 46 F HN 0.583 nan 8.300 nan 0.000 0.472 47 T N -0.783 113.794 114.554 0.039 0.000 2.893 47 T HA 0.593 4.943 4.350 0.000 0.000 0.279 47 T C 0.486 175.219 174.700 0.055 0.000 0.991 47 T CA -0.709 61.402 62.100 0.019 0.000 0.950 47 T CB 1.112 69.946 68.868 -0.055 0.000 1.223 47 T HN 0.540 nan 8.240 nan 0.000 0.585 51 L N 1.914 122.786 121.223 -0.586 0.000 2.292 51 L HA 0.573 4.913 4.340 0.000 0.000 0.284 51 L C -0.993 175.679 176.870 -0.330 0.000 1.065 51 L CA -0.344 54.250 54.840 -0.409 0.000 0.806 51 L CB 1.104 42.987 42.059 -0.293 0.000 1.175 51 L HN 0.640 nan 8.230 nan 0.000 0.431 52 I N 6.612 127.000 120.570 -0.304 0.000 2.382 52 I HA 0.289 4.459 4.170 0.000 0.000 0.285 52 I C -0.722 175.251 176.117 -0.239 0.000 1.007 52 I CA -0.505 60.681 61.300 -0.190 0.000 1.142 52 I CB 1.279 39.225 38.000 -0.089 0.000 1.289 52 I HN 0.461 nan 8.210 nan 0.000 0.453 53 L N 7.368 128.433 121.223 -0.263 0.000 2.265 53 L HA 0.505 4.845 4.340 0.000 0.000 0.288 53 L C -0.313 176.396 176.870 -0.268 0.000 1.058 53 L CA -0.347 54.267 54.840 -0.377 0.000 0.809 53 L CB 0.926 42.710 42.059 -0.458 0.000 1.179 53 L HN 0.490 nan 8.230 nan 0.000 0.429 54 I N 3.244 123.633 120.570 -0.303 0.000 2.354 54 I HA 0.312 4.482 4.170 0.000 0.000 0.286 54 I C -0.729 175.206 176.117 -0.303 0.000 1.007 54 I CA -0.305 60.786 61.300 -0.349 0.000 1.167 54 I CB 1.469 39.269 38.000 -0.333 0.000 1.320 54 I HN 0.608 nan 8.210 nan 0.000 0.458 58 G N -0.752 108.031 108.800 -0.029 0.000 2.730 58 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 58 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 58 G C 0.476 175.365 174.900 -0.020 0.000 1.343 58 G CA -0.179 44.907 45.100 -0.022 0.000 0.826 58 G HN 1.281 nan 8.290 nan 0.000 0.582 59 V N -2.176 117.729 119.914 -0.016 0.000 2.324 59 V HA -0.129 3.991 4.120 0.000 0.000 0.250 59 V C 2.964 179.050 176.094 -0.013 0.000 1.060 59 V CA 3.434 65.726 62.300 -0.013 0.000 1.042 59 V CB -1.642 30.174 31.823 -0.011 0.000 0.650 59 V HN 2.100 nan 8.190 nan 0.000 0.450 60 T N -2.563 111.982 114.554 -0.013 0.000 3.067 60 T HA 0.414 4.764 4.350 0.000 0.000 0.261 60 T C 1.292 175.982 174.700 -0.016 0.000 1.110 60 T CA 0.868 62.961 62.100 -0.012 0.000 1.113 60 T CB -0.604 68.257 68.868 -0.010 0.000 0.917 60 T HN 1.912 nan 8.240 nan 0.000 0.499 65 S N 3.313 118.885 115.700 -0.214 0.000 2.472 65 S HA 0.842 5.312 4.470 0.000 0.000 0.303 65 S C -1.318 173.115 174.600 -0.278 0.000 1.099 65 S CA -0.659 57.458 58.200 -0.139 0.000 1.077 65 S CB 1.342 64.487 63.200 -0.092 0.000 1.031 65 S HN 0.578 nan 8.310 nan 0.000 0.487 66 Y N 1.574 121.841 120.300 -0.055 0.000 2.587 66 Y HA 0.359 4.909 4.550 -0.000 0.000 0.328 66 Y C 0.391 176.277 175.900 -0.023 0.000 0.980 66 Y CA -0.715 57.356 58.100 -0.048 0.000 1.272 66 Y CB 0.553 38.981 38.460 -0.054 0.000 1.094 66 Y HN 0.874 nan 8.280 nan 0.000 0.503 67 H N 1.818 120.864 119.070 -0.039 0.000 2.597 67 H HA 0.504 5.060 4.556 0.000 0.000 0.303 67 H C -0.575 174.696 175.328 -0.094 0.000 1.057 67 H CA -0.496 55.509 56.048 -0.071 0.000 1.261 67 H CB 0.738 30.430 29.762 -0.116 0.000 1.397 67 H HN 0.557 nan 8.280 nan 0.000 0.461 68 S N 5.663 121.482 115.700 0.199 0.000 2.457 68 S HA 0.312 4.782 4.470 0.000 0.000 0.289 68 S C -0.442 174.169 174.600 0.019 0.000 1.163 68 S CA -0.605 57.612 58.200 0.029 0.000 1.078 68 S CB 0.512 63.705 63.200 -0.012 0.000 0.987 68 S HN 0.491 nan 8.310 nan 0.000 0.482 69 I N 4.882 125.387 120.570 -0.108 0.000 2.420 69 I HA 0.335 4.506 4.170 0.000 0.000 0.282 69 I C -2.532 173.494 176.117 -0.153 0.000 1.019 69 I CA -2.299 58.942 61.300 -0.099 0.000 1.130 69 I CB 1.350 39.278 38.000 -0.121 0.000 1.262 69 I HN 0.310 nan 8.210 nan 0.000 0.454 70 P HA 0.020 nan 4.420 nan 0.000 0.264 70 P C -0.572 176.716 177.300 -0.019 0.000 1.193 70 P CA 0.090 63.112 63.100 -0.129 0.000 0.763 70 P CB 0.147 31.826 31.700 -0.036 0.000 0.810 74 I N 1.618 122.299 120.570 0.185 0.000 2.363 74 I HA 0.150 4.320 4.170 0.000 0.000 0.292 74 I C 1.386 177.662 176.117 0.265 0.000 1.075 74 I CA -0.112 61.321 61.300 0.222 0.000 1.333 74 I CB 1.502 39.645 38.000 0.239 0.000 1.415 74 I HN 0.035 nan 8.210 nan 0.000 0.502 75 V N 5.912 125.997 119.914 0.285 0.000 2.426 75 V HA -0.032 4.088 4.120 0.000 0.000 0.242 75 V C 0.307 176.644 176.094 0.406 0.000 1.036 75 V CA 1.026 63.513 62.300 0.311 0.000 1.044 75 V CB -0.571 31.451 31.823 0.332 0.000 0.688 75 V HN 0.975 nan 8.190 nan 0.000 0.462 76 H N -1.814 117.446 119.070 0.316 0.000 2.981 76 H HA 0.632 5.188 4.556 0.000 0.000 0.327 76 H C -1.159 174.520 175.328 0.584 0.000 1.342 76 H CA -1.283 54.923 56.048 0.263 0.000 1.123 76 H CB 1.437 31.174 29.762 -0.042 0.000 1.851 76 H HN 0.077 nan 8.280 nan 0.000 0.531 77 F N -1.147 119.037 119.950 0.391 0.000 2.693 77 F HA 0.625 5.152 4.527 0.000 0.000 0.309 77 F C -1.645 174.372 175.800 0.362 0.000 1.129 77 F CA -0.873 57.343 58.000 0.359 0.000 0.948 77 F CB 2.251 41.371 39.000 0.201 0.000 1.315 77 F HN 0.867 nan 8.300 nan 0.000 0.447 78 Q N 1.724 121.808 119.800 0.473 0.000 2.377 78 Q HA 0.718 5.058 4.340 0.000 0.000 0.279 78 Q C -2.478 173.654 176.000 0.221 0.000 1.049 78 Q CA -0.921 55.067 55.803 0.308 0.000 0.825 78 Q CB 3.289 32.264 28.738 0.395 0.000 1.401 78 Q HN 0.816 nan 8.270 nan 0.000 0.404 79 V N 2.864 122.877 119.914 0.164 0.000 2.409 79 V HA 0.397 4.518 4.120 0.000 0.000 0.291 79 V C -0.750 175.389 176.094 0.076 0.000 1.020 79 V CA -0.570 61.792 62.300 0.102 0.000 0.848 79 V CB 1.624 33.496 31.823 0.082 0.000 0.990 79 V HN 0.767 nan 8.190 nan 0.000 0.430 80 E N 2.890 123.125 120.200 0.058 0.000 2.113 80 E HA 0.607 4.957 4.350 0.000 0.000 0.273 80 E C -0.896 175.723 176.600 0.031 0.000 0.924 80 E CA -0.162 56.265 56.400 0.044 0.000 0.764 80 E CB 1.649 31.375 29.700 0.044 0.000 1.104 80 E HN 0.737 nan 8.360 nan 0.000 0.406 81 T N 1.723 116.294 114.554 0.028 0.000 2.923 81 T HA 0.557 4.907 4.350 0.000 0.000 0.311 81 T C -0.506 174.212 174.700 0.030 0.000 1.183 81 T CA -0.021 62.097 62.100 0.031 0.000 1.020 81 T CB 1.512 70.401 68.868 0.034 0.000 1.165 81 T HN 0.374 nan 8.240 nan 0.000 0.482 82 A N 2.194 125.042 122.820 0.048 0.000 2.423 82 A HA 0.687 5.007 4.320 0.000 0.000 0.246 82 A C 1.519 179.220 177.584 0.195 0.000 1.278 82 A CA 0.852 52.928 52.037 0.065 0.000 0.903 82 A CB -1.181 17.848 19.000 0.048 0.000 0.997 82 A HN 1.985 nan 8.150 nan 0.000 0.510 83 G N 0.344 109.226 108.800 0.136 0.000 2.556 83 G HA2 -0.368 3.592 3.960 0.000 0.000 0.283 83 G HA3 -0.368 3.592 3.960 0.000 0.000 0.283 83 G C 0.984 175.961 174.900 0.128 0.000 1.177 83 G CA 1.293 46.474 45.100 0.135 0.000 0.978 83 G HN 1.315 nan 8.290 nan 0.000 0.554 84 T N -1.301 113.314 114.554 0.101 0.000 3.163 84 T HA 0.572 4.922 4.350 0.000 0.000 0.252 84 T C 0.887 175.569 174.700 -0.031 0.000 1.056 84 T CA 0.311 62.423 62.100 0.021 0.000 0.947 84 T CB -0.186 68.662 68.868 -0.034 0.000 1.016 84 T HN 0.427 nan 8.240 nan 0.000 0.554 85 F N 2.477 122.431 119.950 0.006 0.000 2.535 85 F HA 0.245 4.772 4.527 0.000 0.000 0.332 85 F C 1.387 177.190 175.800 0.005 0.000 1.208 85 F CA -0.404 57.599 58.000 0.005 0.000 1.330 85 F CB 0.218 39.221 39.000 0.005 0.000 1.167 85 F HN 0.083 nan 8.300 nan 0.000 0.597 89 A N 0.225 123.059 122.820 0.023 0.000 2.261 89 A HA 0.755 5.075 4.320 0.000 0.000 0.323 89 A C -0.494 177.101 177.584 0.018 0.000 1.107 89 A CA -0.316 51.734 52.037 0.021 0.000 0.883 89 A CB 1.269 20.278 19.000 0.015 0.000 1.251 89 A HN 0.480 nan 8.150 nan 0.000 0.502 90 E N -0.163 120.048 120.200 0.019 0.000 2.275 90 E HA 0.503 4.853 4.350 0.000 0.000 0.270 90 E C -1.699 174.913 176.600 0.018 0.000 0.882 90 E CA -0.614 55.795 56.400 0.015 0.000 0.758 90 E CB 1.567 31.270 29.700 0.005 0.000 1.195 90 E HN 0.580 nan 8.360 nan 0.000 0.419 94 W N 4.720 125.931 121.300 -0.149 0.000 2.417 94 W HA 0.649 5.309 4.660 0.000 0.000 0.317 94 W C -0.353 176.135 176.519 -0.052 0.000 1.121 94 W CA -0.546 56.679 57.345 -0.200 0.000 1.208 94 W CB 1.951 31.064 29.460 -0.579 0.000 1.253 94 W HN 0.259 nan 8.180 nan 0.000 0.533 95 I N 2.216 122.906 120.570 0.199 0.000 2.474 95 I HA 0.066 4.236 4.170 0.000 0.000 0.294 95 I C 0.676 176.892 176.117 0.166 0.000 1.005 95 I CA -0.715 60.673 61.300 0.147 0.000 1.113 95 I CB 1.967 40.018 38.000 0.085 0.000 1.289 95 I HN 0.183 nan 8.210 nan 0.000 0.436 96 S N 4.147 119.936 115.700 0.148 0.000 2.575 96 S HA 0.149 4.619 4.470 0.000 0.000 0.295 96 S C 1.197 175.867 174.600 0.117 0.000 1.267 96 S CA 0.806 59.086 58.200 0.133 0.000 1.074 96 S CB -0.096 63.170 63.200 0.111 0.000 0.829 96 S HN 1.148 nan 8.310 nan 0.000 0.497 97 G N 3.654 112.525 108.800 0.118 0.000 2.225 97 G HA2 -0.188 3.772 3.960 0.000 0.000 0.267 97 G HA3 -0.188 3.772 3.960 0.000 0.000 0.267 97 G C -0.002 174.969 174.900 0.118 0.000 1.024 97 G CA 0.471 45.633 45.100 0.104 0.000 0.784 97 G HN 0.733 nan 8.290 nan 0.000 0.507 98 Q N -2.100 117.790 119.800 0.150 0.000 2.418 98 Q HA 0.615 4.955 4.340 0.000 0.000 0.276 98 Q C 0.713 176.857 176.000 0.241 0.000 1.081 98 Q CA -0.410 55.491 55.803 0.164 0.000 0.864 98 Q CB 1.489 30.306 28.738 0.131 0.000 1.384 98 Q HN 0.509 nan 8.270 nan 0.000 0.467 99 H N -0.786 118.364 119.070 0.133 0.000 2.521 99 H HA 0.233 4.790 4.556 0.000 0.000 0.267 99 H C -0.523 174.929 175.328 0.206 0.000 0.963 99 H CA 0.490 56.631 56.048 0.155 0.000 1.175 99 H CB 0.921 30.744 29.762 0.103 0.000 1.450 99 H HN 0.294 nan 8.280 nan 0.000 0.472 100 E N 2.990 123.114 120.200 -0.127 0.000 2.191 100 E HA 0.258 4.608 4.350 0.000 0.000 0.278 100 E C -2.266 174.233 176.600 -0.167 0.000 0.972 100 E CA -2.215 54.060 56.400 -0.207 0.000 0.804 100 E CB 1.508 31.102 29.700 -0.177 0.000 1.110 100 E HN 0.408 nan 8.360 nan 0.000 0.394 101 P HA 0.099 nan 4.420 nan 0.000 0.274 101 P C -0.279 176.776 177.300 -0.409 0.000 1.237 101 P CA -0.723 61.942 63.100 -0.725 0.000 0.793 101 P CB 0.623 31.434 31.700 -1.483 0.000 0.977 102 L N 2.450 123.459 121.223 -0.356 0.000 2.319 102 L HA 0.240 4.580 4.340 0.000 0.000 0.280 102 L C -0.402 176.308 176.870 -0.268 0.000 1.099 102 L CA -0.076 54.617 54.840 -0.244 0.000 0.828 102 L CB 0.153 42.074 42.059 -0.229 0.000 1.150 102 L HN 0.117 nan 8.230 nan 0.000 0.442 109 G N 0.899 109.707 108.800 0.014 0.000 2.254 109 G HA2 -0.280 3.680 3.960 0.000 0.000 0.225 109 G HA3 -0.280 3.680 3.960 0.000 0.000 0.225 109 G C 0.148 175.068 174.900 0.034 0.000 1.003 109 G CA 0.250 45.359 45.100 0.015 0.000 0.622 109 G HN 0.545 nan 8.290 nan 0.000 0.507 110 T N 1.782 116.349 114.554 0.022 0.000 2.932 110 T HA 0.359 4.709 4.350 0.000 0.000 0.312 110 T C 0.125 174.828 174.700 0.005 0.000 1.071 110 T CA 0.785 62.897 62.100 0.021 0.000 1.128 110 T CB 1.150 70.010 68.868 -0.012 0.000 0.984 110 T HN 0.266 nan 8.240 nan 0.000 0.549 111 D N 2.900 123.306 120.400 0.009 0.000 2.508 111 D HA 0.076 4.717 4.640 0.000 0.000 0.224 111 D C 1.438 177.620 176.300 -0.195 0.000 1.171 111 D CA -0.507 53.476 54.000 -0.028 0.000 1.006 111 D CB -0.124 40.726 40.800 0.083 0.000 1.073 111 D HN 0.347 nan 8.370 nan 0.000 0.513 112 V N 1.659 121.488 119.914 -0.141 0.000 2.548 112 V HA -0.138 3.982 4.120 0.000 0.000 0.249 112 V C 1.962 177.953 176.094 -0.173 0.000 1.055 112 V CA 0.851 63.044 62.300 -0.179 0.000 1.065 112 V CB -0.521 31.243 31.823 -0.098 0.000 0.681 112 V HN 0.270 nan 8.190 nan 0.000 0.462 113 V N 2.009 121.853 119.914 -0.116 0.000 2.307 113 V HA -0.051 4.069 4.120 0.000 0.000 0.245 113 V C 2.972 178.983 176.094 -0.139 0.000 1.045 113 V CA 2.289 64.535 62.300 -0.091 0.000 1.024 113 V CB -1.480 30.318 31.823 -0.042 0.000 0.651 113 V HN 0.627 nan 8.190 nan 0.000 0.449 114 G N -0.177 108.519 108.800 -0.175 0.000 2.440 114 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 114 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 114 G C 1.591 176.196 174.900 -0.490 0.000 1.154 114 G CA 1.081 46.059 45.100 -0.204 0.000 0.767 114 G HN 0.482 nan 8.290 nan 0.000 0.552 115 I N 0.348 120.465 120.570 -0.755 0.000 2.179 115 I HA -0.099 4.071 4.170 0.000 0.000 0.242 115 I C 2.027 177.948 176.117 -0.326 0.000 1.088 115 I CA 0.587 61.482 61.300 -0.676 0.000 1.357 115 I CB -0.277 37.302 38.000 -0.702 0.000 1.051 115 I HN 0.259 nan 8.210 nan 0.000 0.409 119 I N 2.470 122.859 120.570 -0.301 0.000 2.208 119 I HA -0.165 4.005 4.170 0.000 0.000 0.245 119 I C 2.899 178.826 176.117 -0.317 0.000 1.097 119 I CA 1.780 62.928 61.300 -0.254 0.000 1.363 119 I CB -0.295 37.406 38.000 -0.498 0.000 1.051 119 I HN 0.381 nan 8.210 nan 0.000 0.413 120 A N 0.636 123.318 122.820 -0.230 0.000 1.902 120 A HA -0.252 4.068 4.320 0.000 0.000 0.217 120 A C 2.438 179.971 177.584 -0.084 0.000 1.181 120 A CA 1.803 53.838 52.037 -0.003 0.000 0.623 120 A CB -0.669 18.392 19.000 0.101 0.000 0.818 120 A HN 0.383 nan 8.150 nan 0.000 0.443 121 R N -1.876 118.497 120.500 -0.212 0.000 2.083 121 R HA -0.195 4.145 4.340 0.000 0.000 0.237 121 R C 1.726 177.773 176.300 -0.422 0.000 1.137 121 R CA 2.171 58.061 56.100 -0.350 0.000 0.951 121 R CB -0.368 29.614 30.300 -0.529 0.000 0.851 121 R HN 0.582 nan 8.270 nan 0.000 0.434 122 Y N -1.109 118.994 120.300 -0.327 0.000 2.476 122 Y HA 0.251 4.801 4.550 0.000 0.000 0.283 122 Y C 2.011 177.711 175.900 -0.335 0.000 1.109 122 Y CA 0.662 58.450 58.100 -0.519 0.000 1.246 122 Y CB 0.255 37.979 38.460 -1.226 0.000 1.068 122 Y HN 0.195 nan 8.280 nan 0.000 0.552 123 A N -0.976 121.821 122.820 -0.037 0.000 2.308 123 A HA 0.281 4.601 4.320 0.000 0.000 0.217 123 A C 1.387 179.059 177.584 0.147 0.000 1.216 123 A CA 0.461 52.556 52.037 0.095 0.000 0.864 123 A CB -0.416 18.653 19.000 0.116 0.000 0.902 123 A HN 0.448 nan 8.150 nan 0.000 0.499 124 L N -2.508 118.770 121.223 0.092 0.000 2.840 124 L HA 0.465 4.805 4.340 0.000 0.000 0.249 124 L C 0.980 177.875 176.870 0.041 0.000 1.119 124 L CA 0.352 55.246 54.840 0.090 0.000 0.930 124 L CB 0.684 42.801 42.059 0.096 0.000 1.295 124 L HN 0.381 nan 8.230 nan 0.000 0.534 125 G N 0.000 108.802 108.800 0.003 0.000 5.446 125 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 125 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925