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 2oxh_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKM ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.656 177.584 0.119 0.000 1.274 1 A CA 0.000 52.151 52.037 0.191 0.000 0.836 1 A CB 0.000 19.087 19.000 0.144 0.000 0.831 2 D N 1.402 121.814 120.400 0.019 0.000 2.255 2 D HA 0.441 6.109 4.640 1.715 0.000 0.249 2 D C -0.640 175.617 176.300 -0.070 0.000 1.078 2 D CA 0.754 54.747 54.000 -0.011 0.000 0.896 2 D CB 0.817 41.605 40.800 -0.020 0.000 1.194 2 D HN 0.498 nan 8.370 nan 0.000 0.429 3 D N 0.280 120.637 120.400 -0.071 0.000 2.723 3 D HA -0.176 5.493 4.640 1.715 0.000 0.236 3 D C -0.394 175.790 176.300 -0.194 0.000 1.138 3 D CA 0.552 54.486 54.000 -0.111 0.000 0.676 3 D CB -1.167 39.575 40.800 -0.096 0.000 1.069 3 D HN 0.438 nan 8.370 nan 0.000 0.430 4 A N 1.005 123.648 122.820 -0.295 0.000 2.807 4 A HA 0.294 5.643 4.320 1.715 0.000 0.307 4 A C 0.603 177.909 177.584 -0.463 0.000 1.532 4 A CA -0.277 51.438 52.037 -0.537 0.000 1.215 4 A CB 0.245 18.483 19.000 -1.270 0.000 1.127 4 A HN 0.134 nan 8.150 nan 0.000 0.543 5 K N 3.529 123.728 120.400 -0.335 0.000 2.264 5 K HA 0.490 5.839 4.320 1.715 0.000 0.277 5 K C -2.923 173.488 176.600 -0.315 0.000 1.067 5 K CA -1.942 54.194 56.287 -0.251 0.000 0.900 5 K CB 0.733 33.133 32.500 -0.167 0.000 1.124 5 K HN 0.260 nan 8.250 nan 0.000 0.469 6 P HA 0.172 nan 4.420 nan 0.000 0.274 6 P C -1.209 175.983 177.300 -0.180 0.000 1.231 6 P CA -0.436 62.442 63.100 -0.370 0.000 0.790 6 P CB 0.701 32.282 31.700 -0.198 0.000 0.951 7 R N 2.405 122.814 120.500 -0.150 0.000 2.539 7 R HA 0.399 5.768 4.340 1.715 0.000 0.295 7 R C -2.003 174.244 176.300 -0.089 0.000 1.138 7 R CA -0.554 55.491 56.100 -0.091 0.000 0.936 7 R CB 1.134 31.386 30.300 -0.080 0.000 1.182 7 R HN 0.253 nan 8.270 nan 0.000 0.459 8 V N 4.650 124.490 119.914 -0.123 0.000 2.417 8 V HA 0.391 5.540 4.120 1.715 0.000 0.291 8 V C 0.070 176.089 176.094 -0.125 0.000 1.024 8 V CA -0.798 61.373 62.300 -0.215 0.000 0.861 8 V CB 1.855 33.400 31.823 -0.464 0.000 0.985 8 V HN 0.490 nan 8.190 nan 0.000 0.436 9 K N 3.914 124.248 120.400 -0.109 0.000 2.316 9 K HA 0.743 6.092 4.320 1.715 0.000 0.267 9 K C -1.488 175.049 176.600 -0.105 0.000 1.025 9 K CA -0.311 55.932 56.287 -0.073 0.000 0.896 9 K CB 1.661 34.140 32.500 -0.036 0.000 1.124 9 K HN 0.518 nan 8.250 nan 0.000 0.451 10 V N 5.632 125.500 119.914 -0.077 0.000 2.932 10 V HA 0.425 5.574 4.120 1.715 0.000 0.307 10 V C -2.563 173.530 176.094 -0.001 0.000 1.147 10 V CA -1.927 60.321 62.300 -0.086 0.000 0.951 10 V CB 1.997 33.694 31.823 -0.210 0.000 1.031 10 V HN 0.759 nan 8.190 nan 0.000 0.426 11 P HA 0.187 nan 4.420 nan 0.000 0.264 11 P C 0.279 177.638 177.300 0.099 0.000 1.179 11 P CA 0.334 63.466 63.100 0.054 0.000 0.763 11 P CB 0.612 32.346 31.700 0.057 0.000 0.806 12 S N -0.557 115.194 115.700 0.086 0.000 2.575 12 S HA 0.147 5.646 4.470 1.715 0.000 0.215 12 S C 0.578 175.233 174.600 0.091 0.000 0.966 12 S CA 0.054 58.315 58.200 0.101 0.000 0.911 12 S CB -0.269 62.978 63.200 0.077 0.000 0.780 12 S HN 0.690 nan 8.310 nan 0.000 0.514 13 S N 0.188 115.937 115.700 0.082 0.000 2.570 13 S HA 0.882 6.381 4.470 1.715 0.000 0.270 13 S C -1.081 173.560 174.600 0.067 0.000 1.149 13 S CA -0.672 57.568 58.200 0.067 0.000 0.837 13 S CB 1.882 65.110 63.200 0.046 0.000 1.124 13 S HN 0.291 nan 8.310 nan 0.000 0.465 14 A N 0.391 123.245 122.820 0.056 0.000 2.587 14 A HA 0.937 6.286 4.320 1.715 0.000 0.293 14 A C -0.210 177.394 177.584 0.034 0.000 1.087 14 A CA -0.472 51.595 52.037 0.051 0.000 0.692 14 A CB 0.742 19.781 19.000 0.066 0.000 1.291 14 A HN 1.719 nan 8.150 nan 0.000 0.407 15 K N 0.381 120.799 120.400 0.029 0.000 2.258 15 K HA 0.689 6.038 4.320 1.715 0.000 0.264 15 K C 0.555 177.166 176.600 0.019 0.000 1.007 15 K CA 0.092 56.392 56.287 0.021 0.000 0.941 15 K CB 0.083 32.595 32.500 0.019 0.000 0.966 15 K HN 2.367 nan 8.250 nan 0.000 0.480 16 A N 0.439 123.266 122.820 0.012 0.000 2.545 16 A HA 0.482 5.831 4.320 1.715 0.000 0.253 16 A C 1.766 179.355 177.584 0.009 0.000 1.074 16 A CA 1.025 53.066 52.037 0.007 0.000 0.760 16 A CB -1.086 17.916 19.000 0.002 0.000 1.005 16 A HN 2.473 nan 8.150 nan 0.000 0.506 17 G N 1.315 110.121 108.800 0.009 0.000 2.199 17 G HA2 -0.243 4.745 3.960 1.715 0.000 0.254 17 G HA3 -0.243 4.745 3.960 1.715 0.000 0.254 17 G C 0.258 175.171 174.900 0.022 0.000 0.982 17 G CA 0.466 45.574 45.100 0.013 0.000 0.632 17 G HN 1.044 nan 8.290 nan 0.000 0.529 18 E N 1.287 121.503 120.200 0.027 0.000 2.373 18 E HA 0.392 5.771 4.350 1.715 0.000 0.267 18 E C 0.079 176.709 176.600 0.050 0.000 1.032 18 E CA 0.098 56.519 56.400 0.036 0.000 0.889 18 E CB 0.303 30.024 29.700 0.036 0.000 0.984 18 E HN 0.149 nan 8.360 nan 0.000 0.425 19 T N 3.402 117.986 114.554 0.050 0.000 2.814 19 T HA 0.246 5.625 4.350 1.715 0.000 0.297 19 T C -0.337 174.402 174.700 0.065 0.000 0.956 19 T CA -0.480 61.657 62.100 0.062 0.000 1.123 19 T CB 0.518 69.418 68.868 0.052 0.000 0.902 19 T HN 0.364 nan 8.240 nan 0.000 0.528 20 V N 1.508 121.474 119.914 0.086 0.000 2.680 20 V HA 0.687 5.836 4.120 1.715 0.000 0.309 20 V C 0.051 176.156 176.094 0.019 0.000 1.052 20 V CA -0.864 61.475 62.300 0.065 0.000 0.908 20 V CB 1.876 33.761 31.823 0.104 0.000 1.001 20 V HN 0.733 nan 8.190 nan 0.000 0.431 21 T N 4.157 118.694 114.554 -0.028 0.000 2.832 21 T HA 0.555 5.934 4.350 1.715 0.000 0.296 21 T C -0.114 174.460 174.700 -0.209 0.000 0.968 21 T CA -0.087 61.954 62.100 -0.099 0.000 1.107 21 T CB 1.133 69.964 68.868 -0.061 0.000 0.916 21 T HN 0.746 nan 8.240 nan 0.000 0.517 22 V N 4.814 124.475 119.914 -0.423 0.000 2.459 22 V HA 0.456 5.605 4.120 1.715 0.000 0.295 22 V C -0.075 175.633 176.094 -0.643 0.000 1.029 22 V CA -0.850 61.083 62.300 -0.613 0.000 0.874 22 V CB 1.568 32.825 31.823 -0.943 0.000 0.985 22 V HN 0.748 nan 8.190 nan 0.000 0.438 23 K N 3.514 123.683 120.400 -0.385 0.000 2.450 23 K HA 0.808 6.157 4.320 1.715 0.000 0.257 23 K C -0.713 175.736 176.600 -0.251 0.000 0.953 23 K CA -0.313 55.789 56.287 -0.308 0.000 0.844 23 K CB 2.229 34.692 32.500 -0.062 0.000 1.103 23 K HN 0.804 nan 8.250 nan 0.000 0.429 24 A N 3.896 126.555 122.820 -0.268 0.000 2.343 24 A HA 0.659 6.008 4.320 1.715 0.000 0.308 24 A C -1.424 176.131 177.584 -0.048 0.000 1.092 24 A CA -0.709 51.260 52.037 -0.113 0.000 0.751 24 A CB 0.748 19.765 19.000 0.028 0.000 1.203 24 A HN 0.748 nan 8.150 nan 0.000 0.452 25 L N 2.871 124.123 121.223 0.048 0.000 2.323 25 L HA 0.915 6.284 4.340 1.715 0.000 0.265 25 L C -1.153 175.618 176.870 -0.165 0.000 1.012 25 L CA -0.877 53.975 54.840 0.020 0.000 0.820 25 L CB 1.749 43.844 42.059 0.060 0.000 1.334 25 L HN 0.756 nan 8.230 nan 0.000 0.427 26 I N 0.983 121.361 120.570 -0.320 0.000 2.769 26 I HA 0.383 5.582 4.170 1.715 0.000 0.298 26 I C -0.671 175.252 176.117 -0.323 0.000 1.128 26 I CA -0.440 60.514 61.300 -0.576 0.000 1.031 26 I CB 2.572 39.793 38.000 -1.298 0.000 1.235 26 I HN 0.588 nan 8.210 nan 0.000 0.423 27 S N 5.458 120.984 115.700 -0.291 0.000 2.465 27 S HA 0.312 5.811 4.470 1.715 0.000 0.280 27 S C -0.705 173.824 174.600 -0.118 0.000 1.232 27 S CA 0.053 58.144 58.200 -0.182 0.000 1.066 27 S CB -0.367 62.727 63.200 -0.178 0.000 0.929 27 S HN 0.478 nan 8.310 nan 0.000 0.494 28 H N 2.026 120.996 119.070 -0.167 0.000 3.151 28 H HA 0.145 5.734 4.556 1.722 0.000 0.333 28 H C 0.105 175.396 175.328 -0.062 0.000 1.093 28 H CA -0.479 55.500 56.048 -0.116 0.000 1.342 28 H CB 0.982 30.688 29.762 -0.095 0.000 1.983 28 H HN 0.511 nan 8.280 nan 0.000 0.503 29 K N 3.454 123.727 120.400 -0.213 0.000 2.103 29 K HA -0.027 5.322 4.320 1.715 0.000 0.207 29 K C 0.580 177.201 176.600 0.034 0.000 1.048 29 K CA 1.030 57.260 56.287 -0.094 0.000 0.930 29 K CB 0.084 32.500 32.500 -0.141 0.000 0.716 29 K HN 0.525 nan 8.250 nan 0.000 0.444 30 M N 1.000 120.714 119.600 0.190 0.000 2.297 30 M HA -0.169 5.340 4.480 1.715 0.000 0.200 30 M C -0.528 175.845 176.300 0.121 0.000 0.414 30 M CA 0.453 55.896 55.300 0.238 0.000 0.449 30 M CB -2.284 30.419 32.600 0.172 0.000 1.436 30 M HN 0.123 nan 8.290 nan 0.000 0.912 31 E N 1.116 121.370 120.200 0.091 0.000 2.606 31 E HA 0.139 5.518 4.350 1.715 0.000 0.248 31 E C 1.138 177.781 176.600 0.072 0.000 1.005 31 E CA 0.951 57.386 56.400 0.058 0.000 0.946 31 E CB 0.660 30.384 29.700 0.039 0.000 0.928 31 E HN 0.442 nan 8.360 nan 0.000 0.494 32 S N 2.992 118.726 115.700 0.055 0.000 2.503 32 S HA 0.205 5.704 4.470 1.715 0.000 0.215 32 S C 1.589 176.217 174.600 0.047 0.000 1.003 32 S CA 0.232 58.466 58.200 0.056 0.000 0.910 32 S CB 0.259 63.487 63.200 0.046 0.000 0.790 32 S HN 0.929 nan 8.310 nan 0.000 0.514 33 G N 0.942 109.766 108.800 0.040 0.000 2.194 33 G HA2 -0.239 4.750 3.960 1.715 0.000 0.236 33 G HA3 -0.239 4.750 3.960 1.715 0.000 0.236 33 G C 0.927 175.843 174.900 0.026 0.000 0.987 33 G CA 0.378 45.498 45.100 0.033 0.000 0.635 33 G HN 0.425 nan 8.290 nan 0.000 0.520 34 Q N -0.284 119.531 119.800 0.025 0.000 2.376 34 Q HA 0.171 5.540 4.340 1.715 0.000 0.206 34 Q C 1.492 177.501 176.000 0.016 0.000 0.921 34 Q CA 0.241 56.056 55.803 0.020 0.000 0.911 34 Q CB 0.317 29.067 28.738 0.021 0.000 1.032 34 Q HN 0.672 nan 8.270 nan 0.000 0.510 35 R N 1.356 121.865 120.500 0.016 0.000 2.490 35 R HA 0.147 5.516 4.340 1.715 0.000 0.280 35 R C -0.442 175.864 176.300 0.010 0.000 1.077 35 R CA 0.189 56.296 56.100 0.011 0.000 1.065 35 R CB 0.580 30.886 30.300 0.010 0.000 1.003 35 R HN -0.168 nan 8.270 nan 0.000 0.470 36 K N 2.020 122.424 120.400 0.007 0.000 2.156 36 K HA 0.157 5.506 4.320 1.715 0.000 0.250 36 K C -0.640 175.963 176.600 0.004 0.000 0.955 36 K CA -0.903 55.387 56.287 0.006 0.000 0.855 36 K CB 1.246 33.749 32.500 0.005 0.000 1.101 36 K HN 0.664 nan 8.250 nan 0.000 0.434 37 D N 0.244 120.646 120.400 0.003 0.000 2.511 37 D HA 0.187 5.856 4.640 1.715 0.000 0.276 37 D C 0.681 176.982 176.300 0.001 0.000 1.220 37 D CA -0.554 53.447 54.000 0.001 0.000 1.077 37 D CB 0.299 41.100 40.800 0.001 0.000 1.126 37 D HN 0.373 nan 8.370 nan 0.000 0.583 38 A N -0.819 122.001 122.820 -0.000 0.000 2.014 38 A HA -0.116 5.233 4.320 1.715 0.000 0.218 38 A C 1.640 179.224 177.584 0.000 0.000 1.163 38 A CA 1.050 53.087 52.037 -0.000 0.000 0.652 38 A CB -0.667 18.332 19.000 -0.001 0.000 0.808 38 A HN 0.573 nan 8.150 nan 0.000 0.449 39 D N -0.863 119.538 120.400 0.001 0.000 2.348 39 D HA 0.078 5.747 4.640 1.715 0.000 0.216 39 D C 1.415 177.716 176.300 0.002 0.000 0.970 39 D CA 1.238 55.239 54.000 0.002 0.000 0.889 39 D CB 0.007 40.808 40.800 0.002 0.000 0.912 39 D HN 0.587 nan 8.370 nan 0.000 0.524 40 G N 1.140 109.942 108.800 0.003 0.000 2.143 40 G HA2 -0.237 4.752 3.960 1.715 0.000 0.249 40 G HA3 -0.237 4.752 3.960 1.715 0.000 0.249 40 G C 0.436 175.339 174.900 0.005 0.000 0.981 40 G CA -0.086 45.016 45.100 0.003 0.000 0.665 40 G HN 0.096 nan 8.290 nan 0.000 0.528 41 K N 0.534 120.937 120.400 0.005 0.000 2.205 41 K HA 0.555 5.904 4.320 1.715 0.000 0.279 41 K C 1.067 177.671 176.600 0.007 0.000 1.027 41 K CA -0.786 55.505 56.287 0.006 0.000 0.932 41 K CB 0.598 33.102 32.500 0.006 0.000 1.032 41 K HN 0.287 nan 8.250 nan 0.000 0.466 42 L N 4.848 126.076 121.223 0.009 0.000 2.490 42 L HA 0.103 5.472 4.340 1.715 0.000 0.274 42 L C 0.596 177.474 176.870 0.012 0.000 1.201 42 L CA 0.092 54.939 54.840 0.011 0.000 0.869 42 L CB 0.164 42.231 42.059 0.013 0.000 1.123 42 L HN 0.426 nan 8.230 nan 0.000 0.484 43 I N 5.147 125.725 120.570 0.013 0.000 2.371 43 I HA 0.209 5.408 4.170 1.715 0.000 0.290 43 I C -1.901 174.228 176.117 0.020 0.000 1.028 43 I CA -1.910 59.399 61.300 0.014 0.000 1.345 43 I CB 0.923 38.929 38.000 0.011 0.000 1.407 43 I HN 0.357 nan 8.210 nan 0.000 0.501 44 P HA 0.008 nan 4.420 nan 0.000 0.266 44 P C -0.564 176.759 177.300 0.037 0.000 1.195 44 P CA -0.358 62.759 63.100 0.029 0.000 0.768 44 P CB 0.387 32.104 31.700 0.028 0.000 0.838 45 R N 1.555 122.081 120.500 0.044 0.000 2.623 45 R HA 0.354 5.723 4.340 1.715 0.000 0.271 45 R C -0.514 175.831 176.300 0.074 0.000 1.043 45 R CA 0.309 56.444 56.100 0.058 0.000 1.083 45 R CB 0.044 30.379 30.300 0.057 0.000 0.974 45 R HN 0.358 nan 8.270 nan 0.000 0.436 46 S N 4.926 120.687 115.700 0.102 0.000 2.461 46 S HA 0.356 5.855 4.470 1.715 0.000 0.245 46 S C -0.793 173.950 174.600 0.239 0.000 1.039 46 S CA -0.859 57.429 58.200 0.146 0.000 1.077 46 S CB 0.060 63.337 63.200 0.128 0.000 1.171 46 S HN 0.643 nan 8.310 nan 0.000 0.433 47 I N 1.140 121.841 120.570 0.219 0.000 3.206 47 I HA 0.702 5.901 4.170 1.715 0.000 0.313 47 I C -0.874 175.276 176.117 0.055 0.000 1.103 47 I CA -1.507 59.911 61.300 0.196 0.000 0.985 47 I CB 1.619 39.703 38.000 0.139 0.000 1.240 47 I HN 0.432 nan 8.210 nan 0.000 0.464 48 I N 2.607 123.099 120.570 -0.130 0.000 2.371 48 I HA 0.152 5.351 4.170 1.715 0.000 0.290 48 I C 0.340 176.544 176.117 0.144 0.000 1.028 48 I CA -0.039 61.253 61.300 -0.013 0.000 1.345 48 I CB 1.022 39.002 38.000 -0.033 0.000 1.407 48 I HN 0.798 nan 8.210 nan 0.000 0.501 49 N N 5.725 124.531 118.700 0.176 0.000 2.220 49 N HA 0.117 5.886 4.740 1.715 0.000 0.195 49 N C 0.239 175.830 175.510 0.136 0.000 1.123 49 N CA -0.261 52.874 53.050 0.141 0.000 0.874 49 N CB 0.564 39.107 38.487 0.094 0.000 0.995 49 N HN 0.480 nan 8.380 nan 0.000 0.498 50 R N -0.463 120.166 120.500 0.215 0.000 2.566 50 R HA 0.353 5.722 4.340 1.715 0.000 0.271 50 R C -2.198 174.290 176.300 0.314 0.000 1.071 50 R CA -0.749 55.451 56.100 0.168 0.000 0.915 50 R CB 1.116 31.418 30.300 0.003 0.000 1.228 50 R HN 0.104 nan 8.270 nan 0.000 0.449 51 F N 2.855 122.764 119.950 -0.068 0.000 2.529 51 F HA 0.565 6.121 4.527 1.716 0.000 0.320 51 F C -1.010 174.603 175.800 -0.311 0.000 1.118 51 F CA -0.257 57.589 58.000 -0.256 0.000 0.915 51 F CB 2.124 40.883 39.000 -0.402 0.000 1.161 51 F HN 0.506 nan 8.300 nan 0.000 0.445 52 T N 2.729 116.581 114.554 -1.170 0.000 2.893 52 T HA 0.617 5.996 4.350 1.715 0.000 0.291 52 T C -1.372 172.521 174.700 -1.344 0.000 1.028 52 T CA -0.831 60.640 62.100 -1.049 0.000 0.995 52 T CB 1.165 69.762 68.868 -0.452 0.000 1.051 52 T HN 0.941 nan 8.240 nan 0.000 0.470 53 C N 2.568 121.294 119.300 -0.958 0.000 2.431 53 C HA 0.714 6.203 4.460 1.715 0.000 0.321 53 C C -0.702 174.066 174.990 -0.370 0.000 1.202 53 C CA -0.240 58.397 59.018 -0.634 0.000 1.398 53 C CB 0.134 27.705 27.740 -0.283 0.000 2.047 53 C HN 1.070 nan 8.230 nan 0.000 0.465 54 E N 2.954 122.964 120.200 -0.316 0.000 2.238 54 E HA 0.603 5.982 4.350 1.715 0.000 0.267 54 E C -1.531 174.956 176.600 -0.190 0.000 0.887 54 E CA -0.709 55.565 56.400 -0.209 0.000 0.769 54 E CB 2.224 31.803 29.700 -0.201 0.000 1.187 54 E HN 0.613 nan 8.360 nan 0.000 0.416 55 L N 3.698 124.798 121.223 -0.205 0.000 2.343 55 L HA 0.408 5.777 4.340 1.715 0.000 0.278 55 L C -0.829 175.882 176.870 -0.265 0.000 0.996 55 L CA -0.317 54.294 54.840 -0.382 0.000 0.831 55 L CB 0.859 42.614 42.059 -0.507 0.000 1.232 55 L HN 0.484 nan 8.230 nan 0.000 0.413 56 N N 4.303 122.854 118.700 -0.249 0.000 2.727 56 N HA -0.209 5.560 4.740 1.715 0.000 0.249 56 N C 0.913 176.349 175.510 -0.124 0.000 1.048 56 N CA 1.366 54.317 53.050 -0.164 0.000 0.714 56 N CB -1.327 37.069 38.487 -0.151 0.000 0.959 56 N HN 1.293 nan 8.380 nan 0.000 0.544 57 G N -3.002 105.725 108.800 -0.123 0.000 2.143 57 G HA2 -0.272 4.717 3.960 1.715 0.000 0.249 57 G HA3 -0.272 4.717 3.960 1.715 0.000 0.249 57 G C -0.139 174.703 174.900 -0.098 0.000 0.981 57 G CA 0.315 45.356 45.100 -0.098 0.000 0.665 57 G HN 0.574 nan 8.290 nan 0.000 0.528 58 V N 1.184 121.031 119.914 -0.112 0.000 2.531 58 V HA 0.416 5.565 4.120 1.715 0.000 0.301 58 V C 0.547 176.574 176.094 -0.111 0.000 1.034 58 V CA -1.272 60.968 62.300 -0.099 0.000 0.865 58 V CB 1.783 33.554 31.823 -0.085 0.000 0.995 58 V HN 0.415 nan 8.190 nan 0.000 0.424 59 N N 2.928 121.561 118.700 -0.113 0.000 2.412 59 N HA 0.049 5.818 4.740 1.715 0.000 0.258 59 N C 0.609 176.054 175.510 -0.108 0.000 1.236 59 N CA 0.193 53.161 53.050 -0.137 0.000 0.882 59 N CB 1.728 40.127 38.487 -0.146 0.000 1.066 59 N HN 0.439 nan 8.380 nan 0.000 0.465 60 V N 3.632 123.478 119.914 -0.113 0.000 2.490 60 V HA 0.016 5.165 4.120 1.715 0.000 0.238 60 V C 0.589 176.589 176.094 -0.157 0.000 1.056 60 V CA 0.911 63.187 62.300 -0.041 0.000 1.075 60 V CB 0.058 31.971 31.823 0.149 0.000 0.746 60 V HN 0.702 nan 8.190 nan 0.000 0.479 61 V N -2.127 117.572 119.914 -0.358 0.000 3.007 61 V HA 0.798 5.947 4.120 1.715 0.000 0.311 61 V C -1.880 173.940 176.094 -0.457 0.000 1.120 61 V CA -0.735 61.296 62.300 -0.449 0.000 0.980 61 V CB 2.395 33.775 31.823 -0.737 0.000 1.033 61 V HN 0.235 nan 8.190 nan 0.000 0.429 62 D N 1.582 121.771 120.400 -0.351 0.000 2.686 62 D HA 0.597 6.266 4.640 1.715 0.000 0.249 62 D C -1.321 174.822 176.300 -0.262 0.000 1.260 62 D CA -0.073 53.735 54.000 -0.319 0.000 0.910 62 D CB 2.047 42.709 40.800 -0.230 0.000 1.323 62 D HN 0.629 nan 8.370 nan 0.000 0.561 63 V N 2.033 121.780 119.914 -0.277 0.000 2.448 63 V HA 0.794 5.943 4.120 1.715 0.000 0.295 63 V C 0.330 176.336 176.094 -0.146 0.000 1.025 63 V CA -1.052 61.102 62.300 -0.244 0.000 0.859 63 V CB 1.393 32.923 31.823 -0.488 0.000 0.988 63 V HN 0.704 nan 8.190 nan 0.000 0.431 64 A N 6.433 129.202 122.820 -0.085 0.000 2.249 64 A HA 0.839 6.188 4.320 1.715 0.000 0.314 64 A C -0.537 177.065 177.584 0.030 0.000 1.290 64 A CA -0.339 51.679 52.037 -0.031 0.000 0.893 64 A CB 0.090 19.068 19.000 -0.036 0.000 1.165 64 A HN 0.797 nan 8.150 nan 0.000 0.530 65 I N 2.794 123.410 120.570 0.078 0.000 2.404 65 I HA 0.333 5.532 4.170 1.715 0.000 0.293 65 I C -0.699 175.494 176.117 0.127 0.000 0.992 65 I CA -0.555 60.840 61.300 0.158 0.000 1.149 65 I CB 1.871 40.027 38.000 0.259 0.000 1.315 65 I HN 0.567 nan 8.210 nan 0.000 0.446 66 D N 6.568 127.043 120.400 0.124 0.000 2.374 66 D HA 0.297 5.966 4.640 1.715 0.000 0.239 66 D C -1.902 174.457 176.300 0.099 0.000 0.991 66 D CA -1.522 52.535 54.000 0.095 0.000 0.960 66 D CB 1.682 42.526 40.800 0.073 0.000 1.284 66 D HN 0.153 nan 8.370 nan 0.000 0.512 67 P HA -0.125 nan 4.420 nan 0.000 0.220 67 P C 0.898 178.239 177.300 0.069 0.000 1.144 67 P CA 1.196 64.343 63.100 0.077 0.000 0.800 67 P CB 0.181 31.919 31.700 0.063 0.000 0.772 68 A N -1.057 121.802 122.820 0.065 0.000 2.172 68 A HA -0.010 5.339 4.320 1.715 0.000 0.216 68 A C 1.043 178.661 177.584 0.058 0.000 1.154 68 A CA 0.496 52.566 52.037 0.055 0.000 0.701 68 A CB -0.947 18.084 19.000 0.051 0.000 0.789 68 A HN 0.044 nan 8.150 nan 0.000 0.465 69 V N 1.891 121.852 119.914 0.078 0.000 2.637 69 V HA 0.228 5.377 4.120 1.715 0.000 0.296 69 V C 1.116 177.235 176.094 0.041 0.000 1.046 69 V CA 0.135 62.476 62.300 0.069 0.000 1.066 69 V CB 1.039 32.939 31.823 0.128 0.000 0.968 69 V HN 0.604 nan 8.190 nan 0.000 0.483 70 S N 3.686 119.387 115.700 0.003 0.000 2.589 70 S HA 0.137 5.636 4.470 1.715 0.000 0.265 70 S C 0.327 174.929 174.600 0.003 0.000 1.342 70 S CA -0.494 57.704 58.200 -0.004 0.000 1.005 70 S CB 0.473 63.656 63.200 -0.028 0.000 0.909 70 S HN 0.761 nan 8.310 nan 0.000 0.555 71 T N 3.582 118.140 114.554 0.007 0.000 2.891 71 T HA 0.046 5.425 4.350 1.715 0.000 0.296 71 T C 0.008 174.698 174.700 -0.017 0.000 1.025 71 T CA 0.838 62.942 62.100 0.008 0.000 1.149 71 T CB -0.791 68.072 68.868 -0.009 0.000 1.007 71 T HN 0.764 nan 8.240 nan 0.000 0.528 72 N N 1.259 119.956 118.700 -0.005 0.000 2.663 72 N HA -0.104 5.665 4.740 1.715 0.000 0.263 72 N C -2.789 172.688 175.510 -0.055 0.000 1.109 72 N CA -0.071 52.955 53.050 -0.040 0.000 0.701 72 N CB -0.960 37.488 38.487 -0.065 0.000 0.879 72 N HN 0.428 nan 8.380 nan 0.000 0.550 73 P HA -0.036 nan 4.420 nan 0.000 0.262 73 P C -0.442 176.701 177.300 -0.262 0.000 1.182 73 P CA 0.493 63.501 63.100 -0.154 0.000 0.761 73 P CB 0.242 31.955 31.700 0.023 0.000 0.795 74 Y N 4.343 124.264 120.300 -0.632 0.000 2.350 74 Y HA 0.593 6.183 4.550 1.734 0.000 0.338 74 Y C -1.400 174.013 175.900 -0.811 0.000 0.961 74 Y CA -0.971 56.821 58.100 -0.514 0.000 1.100 74 Y CB 1.112 39.401 38.460 -0.285 0.000 1.179 74 Y HN 0.179 nan 8.280 nan 0.000 0.454 75 F N 4.503 124.065 119.950 -0.647 0.000 2.547 75 F HA 0.444 5.005 4.527 0.057 0.000 0.316 75 F C -0.468 175.043 175.800 -0.482 0.000 1.121 75 F CA -0.838 56.914 58.000 -0.415 0.000 0.911 75 F CB 2.111 40.958 39.000 -0.256 0.000 1.179 75 F HN 0.459 nan 8.300 nan 0.000 0.443 76 E N 4.277 124.452 120.200 -0.041 0.000 2.256 76 E HA 0.658 6.037 4.350 1.715 0.000 0.268 76 E C -1.762 174.939 176.600 0.168 0.000 0.877 76 E CA -0.590 55.731 56.400 -0.132 0.000 0.757 76 E CB 2.131 31.747 29.700 -0.139 0.000 1.183 76 E HN 0.520 nan 8.360 nan 0.000 0.418 77 F N 0.381 120.354 119.950 0.039 0.000 2.858 77 F HA 0.492 6.033 4.527 1.689 0.000 0.319 77 F C -1.686 174.154 175.800 0.066 0.000 1.166 77 F CA -1.179 56.862 58.000 0.068 0.000 0.899 77 F CB 0.988 40.046 39.000 0.097 0.000 1.332 77 F HN 0.076 nan 8.300 nan 0.000 0.461 78 D N 1.432 121.990 120.400 0.263 0.000 2.375 78 D HA 0.577 6.246 4.640 1.715 0.000 0.247 78 D C -0.876 175.560 176.300 0.227 0.000 1.061 78 D CA -0.240 53.850 54.000 0.150 0.000 0.834 78 D CB 2.148 43.011 40.800 0.105 0.000 1.247 78 D HN 0.929 nan 8.370 nan 0.000 0.489 79 A N 2.112 125.057 122.820 0.210 0.000 2.324 79 A HA 0.448 5.797 4.320 1.715 0.000 0.330 79 A C 0.002 177.687 177.584 0.169 0.000 1.165 79 A CA -0.754 51.441 52.037 0.263 0.000 0.813 79 A CB 1.036 20.326 19.000 0.482 0.000 1.197 79 A HN 0.402 nan 8.150 nan 0.000 0.484 80 K N 2.294 122.763 120.400 0.116 0.000 2.268 80 K HA 0.474 5.823 4.320 1.715 0.000 0.276 80 K C -1.224 175.398 176.600 0.037 0.000 1.080 80 K CA -0.236 56.090 56.287 0.066 0.000 0.910 80 K CB 0.561 33.086 32.500 0.042 0.000 1.163 80 K HN 0.405 nan 8.250 nan 0.000 0.465 81 V N 5.261 125.199 119.914 0.040 0.000 2.320 81 V HA 0.080 5.229 4.120 1.715 0.000 0.265 81 V C 0.233 176.321 176.094 -0.010 0.000 1.048 81 V CA -0.472 61.829 62.300 0.002 0.000 0.865 81 V CB 0.984 32.828 31.823 0.035 0.000 1.043 81 V HN 0.845 nan 8.190 nan 0.000 0.474 82 D N 3.187 123.567 120.400 -0.033 0.000 2.240 82 D HA 0.297 5.966 4.640 1.715 0.000 0.206 82 D C 0.784 177.067 176.300 -0.029 0.000 0.963 82 D CA 1.181 55.166 54.000 -0.026 0.000 0.863 82 D CB 0.904 41.687 40.800 -0.030 0.000 0.973 82 D HN 0.669 nan 8.370 nan 0.000 0.501 83 A N -0.181 122.611 122.820 -0.046 0.000 2.606 83 A HA 0.670 6.019 4.320 1.715 0.000 0.293 83 A C -0.914 176.636 177.584 -0.057 0.000 1.082 83 A CA -0.337 51.674 52.037 -0.043 0.000 0.685 83 A CB 1.144 20.119 19.000 -0.042 0.000 1.284 83 A HN 0.054 nan 8.150 nan 0.000 0.408 84 A N -0.251 122.546 122.820 -0.040 0.000 2.555 84 A HA 0.573 5.922 4.320 1.715 0.000 0.233 84 A C 1.091 178.638 177.584 -0.062 0.000 1.060 84 A CA 1.417 53.431 52.037 -0.039 0.000 0.759 84 A CB -0.250 18.739 19.000 -0.019 0.000 0.995 84 A HN 2.765 nan 8.150 nan 0.000 0.506 85 G N 0.637 109.396 108.800 -0.068 0.000 2.601 85 G HA2 0.479 5.468 3.960 1.715 0.000 0.080 85 G HA3 0.479 5.468 3.960 1.715 0.000 0.080 85 G C -0.841 174.012 174.900 -0.078 0.000 1.046 85 G CA 0.148 45.200 45.100 -0.080 0.000 1.143 85 G HN 1.507 nan 8.290 nan 0.000 0.507 86 E N -0.704 119.412 120.200 -0.140 0.000 2.375 86 E HA 0.589 5.967 4.350 1.715 0.000 0.280 86 E C -1.708 174.754 176.600 -0.231 0.000 0.972 86 E CA -0.975 55.370 56.400 -0.091 0.000 0.782 86 E CB 1.543 31.246 29.700 0.004 0.000 1.229 86 E HN 0.259 nan 8.360 nan 0.000 0.439 87 F N 1.425 121.346 119.950 -0.050 0.000 2.429 87 F HA 0.363 5.922 4.527 1.719 0.000 0.348 87 F C 0.693 176.349 175.800 -0.239 0.000 1.109 87 F CA -0.154 57.708 58.000 -0.230 0.000 1.232 87 F CB 1.105 39.910 39.000 -0.326 0.000 1.157 87 F HN 0.361 nan 8.300 nan 0.000 0.564 88 K N 3.495 123.766 120.400 -0.214 0.000 2.413 88 K HA 0.516 5.865 4.320 1.715 0.000 0.257 88 K C -1.817 174.557 176.600 -0.377 0.000 0.946 88 K CA -0.460 55.737 56.287 -0.149 0.000 0.823 88 K CB 0.784 33.228 32.500 -0.093 0.000 1.109 88 K HN 0.426 nan 8.250 nan 0.000 0.427 89 F N 1.717 121.652 119.950 -0.024 0.000 2.436 89 F HA 0.409 5.955 4.527 1.698 0.000 0.340 89 F C 0.164 175.758 175.800 -0.342 0.000 1.113 89 F CA -0.549 57.294 58.000 -0.261 0.000 1.022 89 F CB 2.359 41.267 39.000 -0.154 0.000 1.128 89 F HN 0.284 nan 8.300 nan 0.000 0.466 90 T N 2.520 116.805 114.554 -0.449 0.000 2.886 90 T HA 0.369 5.748 4.350 1.715 0.000 0.292 90 T C -1.365 173.125 174.700 -0.350 0.000 1.012 90 T CA -0.733 61.187 62.100 -0.300 0.000 0.982 90 T CB 1.205 69.887 68.868 -0.310 0.000 1.018 90 T HN 0.420 nan 8.240 nan 0.000 0.451 91 W N 2.478 123.789 121.300 0.019 0.000 2.683 91 W HA 0.422 6.094 4.660 1.687 0.000 0.329 91 W C -1.449 175.008 176.519 -0.104 0.000 1.037 91 W CA -0.923 56.521 57.345 0.165 0.000 1.232 91 W CB 1.403 31.089 29.460 0.378 0.000 1.390 91 W HN 0.632 nan 8.180 nan 0.000 0.465 92 Y N 1.758 122.217 120.300 0.264 0.000 2.335 92 Y HA 0.143 5.715 4.550 1.703 0.000 0.339 92 Y C 0.666 176.634 175.900 0.114 0.000 0.987 92 Y CA -0.303 57.860 58.100 0.105 0.000 1.140 92 Y CB 0.801 39.287 38.460 0.043 0.000 1.173 92 Y HN 0.194 nan 8.280 nan 0.000 0.486 93 D N 2.031 122.532 120.400 0.168 0.000 2.264 93 D HA 0.010 5.679 4.640 1.715 0.000 0.249 93 D C 0.345 176.734 176.300 0.149 0.000 1.070 93 D CA -0.043 54.061 54.000 0.174 0.000 0.912 93 D CB 1.387 42.310 40.800 0.206 0.000 1.193 93 D HN 0.656 nan 8.370 nan 0.000 0.427 94 D N 0.898 121.385 120.400 0.145 0.000 2.190 94 D HA -0.203 5.466 4.640 1.715 0.000 0.200 94 D C 1.142 177.505 176.300 0.105 0.000 0.992 94 D CA 1.085 55.155 54.000 0.118 0.000 0.854 94 D CB 0.013 40.885 40.800 0.120 0.000 0.936 94 D HN 0.567 nan 8.370 nan 0.000 0.462 95 D N -1.358 119.117 120.400 0.124 0.000 2.336 95 D HA 0.108 5.777 4.640 1.715 0.000 0.229 95 D C 1.476 177.817 176.300 0.069 0.000 1.061 95 D CA 0.822 54.881 54.000 0.097 0.000 0.875 95 D CB -0.094 40.774 40.800 0.114 0.000 0.904 95 D HN 0.216 nan 8.370 nan 0.000 0.525 96 G N -0.730 108.107 108.800 0.061 0.000 2.195 96 G HA2 -0.267 4.722 3.960 1.715 0.000 0.246 96 G HA3 -0.267 4.722 3.960 1.715 0.000 0.246 96 G C 0.392 175.283 174.900 -0.016 0.000 0.984 96 G CA 0.158 45.279 45.100 0.036 0.000 0.633 96 G HN 0.421 nan 8.290 nan 0.000 0.525 97 S N -0.352 115.312 115.700 -0.061 0.000 2.562 97 S HA 0.505 6.004 4.470 1.715 0.000 0.281 97 S C 0.334 174.657 174.600 -0.462 0.000 1.333 97 S CA 0.043 58.086 58.200 -0.262 0.000 1.052 97 S CB 1.949 64.970 63.200 -0.298 0.000 0.884 97 S HN 0.751 nan 8.310 nan 0.000 0.506 98 V N 4.251 123.857 119.914 -0.514 0.000 2.444 98 V HA 0.394 5.543 4.120 1.715 0.000 0.294 98 V C -1.346 174.441 176.094 -0.511 0.000 1.022 98 V CA -0.702 61.290 62.300 -0.514 0.000 0.850 98 V CB 0.833 32.461 31.823 -0.325 0.000 0.992 98 V HN 0.772 nan 8.190 nan 0.000 0.426 99 Y N 2.289 122.631 120.300 0.071 0.000 2.387 99 Y HA 0.698 6.273 4.550 1.708 0.000 0.336 99 Y C 0.442 176.530 175.900 0.313 0.000 1.067 99 Y CA -0.988 57.218 58.100 0.176 0.000 1.114 99 Y CB 1.319 39.879 38.460 0.166 0.000 1.208 99 Y HN 0.547 nan 8.280 nan 0.000 0.458 100 E N 1.379 121.833 120.200 0.422 0.000 2.317 100 E HA 0.391 5.770 4.350 1.715 0.000 0.270 100 E C -1.712 175.151 176.600 0.438 0.000 0.885 100 E CA -0.965 55.655 56.400 0.366 0.000 0.760 100 E CB 2.999 32.804 29.700 0.174 0.000 1.227 100 E HN 0.560 nan 8.360 nan 0.000 0.434 101 D N 0.596 121.297 120.400 0.501 0.000 2.645 101 D HA 0.471 6.140 4.640 1.715 0.000 0.228 101 D C -1.705 174.869 176.300 0.456 0.000 1.148 101 D CA -0.609 53.667 54.000 0.460 0.000 0.860 101 D CB 2.181 43.299 40.800 0.530 0.000 1.548 101 D HN 0.110 nan 8.370 nan 0.000 0.460 102 V N 1.117 121.241 119.914 0.350 0.000 2.577 102 V HA 0.830 5.979 4.120 1.715 0.000 0.303 102 V C -0.177 176.103 176.094 0.310 0.000 1.042 102 V CA -0.725 61.757 62.300 0.304 0.000 0.872 102 V CB 1.256 33.187 31.823 0.180 0.000 0.998 102 V HN 0.728 nan 8.190 nan 0.000 0.423 103 K N 5.969 126.596 120.400 0.378 0.000 2.507 103 K HA 0.825 6.174 4.320 1.715 0.000 0.252 103 K C -3.065 173.717 176.600 0.303 0.000 0.943 103 K CA -1.785 54.709 56.287 0.344 0.000 0.808 103 K CB 1.919 34.683 32.500 0.440 0.000 1.142 103 K HN 0.520 nan 8.250 nan 0.000 0.426 104 P HA 0.491 nan 4.420 nan 0.000 0.272 104 P C -0.622 176.779 177.300 0.168 0.000 1.230 104 P CA -0.406 62.779 63.100 0.141 0.000 0.788 104 P CB 1.020 32.778 31.700 0.097 0.000 0.949 105 I N 0.215 120.847 120.570 0.103 0.000 2.610 105 I HA 0.521 5.720 4.170 1.715 0.000 0.289 105 I C -1.090 175.054 176.117 0.044 0.000 1.163 105 I CA -0.871 60.491 61.300 0.103 0.000 1.044 105 I CB 1.783 39.871 38.000 0.148 0.000 1.251 105 I HN 0.371 nan 8.210 nan 0.000 0.424 106 A N 6.545 129.395 122.820 0.049 0.000 2.304 106 A HA 0.830 6.179 4.320 1.715 0.000 0.301 106 A C -0.843 176.757 177.584 0.025 0.000 1.132 106 A CA -0.345 51.709 52.037 0.029 0.000 0.819 106 A CB 1.306 20.325 19.000 0.031 0.000 1.094 106 A HN 0.511 nan 8.150 nan 0.000 0.492 107 V N 0.000 119.922 119.914 0.013 0.000 2.409 107 V HA 0.000 5.149 4.120 1.715 0.000 0.244 107 V CA 0.000 62.307 62.300 0.011 0.000 1.235 107 V CB 0.000 31.824 31.823 0.001 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556