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 2vub_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 Q N 1.460 121.205 119.800 -0.092 0.000 2.304 2 Q HA 0.108 4.448 4.340 -0.001 0.000 0.301 2 Q C -0.519 175.303 176.000 -0.296 0.000 1.063 2 Q CA 1.179 56.775 55.803 -0.346 0.000 0.947 2 Q CB 0.246 28.629 28.738 -0.592 0.000 1.201 2 Q HN 0.574 nan 8.270 nan 0.000 0.389 3 F N 0.375 120.323 119.950 -0.004 0.000 2.794 3 F HA -0.252 4.275 4.527 -0.001 0.000 0.335 3 F C -0.118 175.619 175.800 -0.105 0.000 0.653 3 F CA 0.881 58.854 58.000 -0.046 0.000 1.266 3 F CB -1.546 37.435 39.000 -0.031 0.000 1.666 3 F HN 0.443 nan 8.300 nan 0.000 0.314 4 K N 0.351 120.722 120.400 -0.048 0.000 2.118 4 K HA 0.721 5.041 4.320 -0.001 0.000 0.267 4 K C -0.189 176.104 176.600 -0.512 0.000 0.991 4 K CA -0.509 55.591 56.287 -0.311 0.000 0.916 4 K CB 1.483 33.700 32.500 -0.471 0.000 1.041 4 K HN -0.064 nan 8.250 nan 0.000 0.455 5 V N 4.466 124.026 119.914 -0.590 0.000 2.435 5 V HA 0.414 4.534 4.120 -0.001 0.000 0.290 5 V C -0.970 174.654 176.094 -0.784 0.000 1.030 5 V CA -0.633 61.324 62.300 -0.571 0.000 0.881 5 V CB 0.573 32.157 31.823 -0.399 0.000 0.983 5 V HN 0.566 nan 8.190 nan 0.000 0.445 6 Y N 1.231 121.145 120.300 -0.643 0.000 2.602 6 Y HA 0.566 5.115 4.550 -0.001 0.000 0.342 6 Y C 0.569 175.933 175.900 -0.892 0.000 1.029 6 Y CA -0.808 56.892 58.100 -0.666 0.000 1.080 6 Y CB 1.974 40.108 38.460 -0.542 0.000 1.284 6 Y HN 0.503 nan 8.280 nan 0.000 0.485 7 T N 0.694 115.151 114.554 -0.161 0.000 2.909 7 T HA 0.304 4.653 4.350 -0.001 0.000 0.286 7 T C -1.166 173.799 174.700 0.441 0.000 1.002 7 T CA -0.180 61.946 62.100 0.042 0.000 1.074 7 T CB 0.139 69.056 68.868 0.081 0.000 0.984 7 T HN 0.399 nan 8.240 nan 0.000 0.495 8 Y N 2.423 123.012 120.300 0.482 0.000 2.335 8 Y HA 0.435 4.984 4.550 -0.001 0.000 0.323 8 Y C 1.235 177.256 175.900 0.202 0.000 1.224 8 Y CA -0.904 57.483 58.100 0.479 0.000 1.241 8 Y CB 1.421 40.093 38.460 0.352 0.000 1.235 8 Y HN 0.710 nan 8.280 nan 0.000 0.492 9 K N 1.587 121.896 120.400 -0.150 0.000 2.380 9 K HA 0.211 4.531 4.320 -0.001 0.000 0.198 9 K C 0.615 177.049 176.600 -0.276 0.000 1.070 9 K CA -0.013 56.179 56.287 -0.158 0.000 1.040 9 K CB 0.713 33.139 32.500 -0.123 0.000 0.903 9 K HN 0.529 nan 8.250 nan 0.000 0.549 10 R N 0.840 120.972 120.500 -0.613 0.000 2.517 10 R HA 0.147 4.487 4.340 -0.001 0.000 0.250 10 R C 0.085 176.308 176.300 -0.129 0.000 1.213 10 R CA -0.293 55.558 56.100 -0.415 0.000 1.146 10 R CB 0.610 30.565 30.300 -0.575 0.000 1.279 10 R HN -0.117 nan 8.270 nan 0.000 0.597 11 E N -0.396 119.783 120.200 -0.035 0.000 2.302 11 E HA 0.292 4.642 4.350 -0.001 0.000 0.255 11 E C -0.365 176.297 176.600 0.103 0.000 1.099 11 E CA -0.096 56.328 56.400 0.040 0.000 0.929 11 E CB 0.982 30.691 29.700 0.015 0.000 1.203 11 E HN 0.585 nan 8.360 nan 0.000 0.459 12 S N 0.252 115.998 115.700 0.077 0.000 3.118 12 S HA -0.259 4.211 4.470 -0.001 0.000 0.631 12 S C 0.084 174.740 174.600 0.093 0.000 2.944 12 S CA 0.961 59.197 58.200 0.059 0.000 3.398 12 S CB -0.620 62.604 63.200 0.040 0.000 0.312 12 S HN 0.689 nan 8.310 nan 0.000 1.625 13 R N -1.811 118.707 120.500 0.029 0.000 4.005 13 R HA -0.187 4.153 4.340 -0.001 0.000 0.382 13 R C 0.311 176.508 176.300 -0.171 0.000 0.241 13 R CA 1.958 58.064 56.100 0.009 0.000 1.232 13 R CB -1.881 28.533 30.300 0.189 0.000 1.072 13 R HN 0.642 nan 8.270 nan 0.000 0.528 14 Y N 0.037 120.367 120.300 0.048 0.000 3.197 14 Y HA 0.423 4.973 4.550 -0.000 0.000 0.390 14 Y C 2.262 178.239 175.900 0.128 0.000 1.059 14 Y CA 0.694 58.847 58.100 0.087 0.000 1.483 14 Y CB -0.082 38.419 38.460 0.070 0.000 1.308 14 Y HN 0.508 nan 8.280 nan 0.000 0.757 15 R N -1.899 118.800 120.500 0.332 0.000 2.880 15 R HA 0.259 4.599 4.340 -0.001 0.000 0.156 15 R C -1.464 174.932 176.300 0.159 0.000 0.884 15 R CA 0.145 56.388 56.100 0.237 0.000 1.623 15 R CB 0.313 30.742 30.300 0.215 0.000 1.687 15 R HN 0.300 nan 8.270 nan 0.000 0.538 16 L N 1.400 122.638 121.223 0.024 0.000 2.354 16 L HA 0.598 4.937 4.340 -0.001 0.000 0.264 16 L C -1.154 175.665 176.870 -0.084 0.000 1.008 16 L CA -0.768 53.940 54.840 -0.219 0.000 0.819 16 L CB 1.845 43.550 42.059 -0.591 0.000 1.339 16 L HN 0.124 nan 8.230 nan 0.000 0.420 17 F N -0.126 119.717 119.950 -0.178 0.000 2.641 17 F HA 0.808 5.335 4.527 -0.001 0.000 0.308 17 F C -1.027 174.715 175.800 -0.096 0.000 1.105 17 F CA -1.395 56.501 58.000 -0.173 0.000 0.964 17 F CB 0.912 39.788 39.000 -0.207 0.000 1.294 17 F HN 0.065 nan 8.300 nan 0.000 0.442 18 V N 1.154 121.082 119.914 0.024 0.000 2.394 18 V HA 0.324 4.444 4.120 -0.001 0.000 0.282 18 V C -0.593 175.566 176.094 0.108 0.000 1.031 18 V CA -0.533 61.766 62.300 -0.003 0.000 0.881 18 V CB 1.255 33.072 31.823 -0.009 0.000 0.982 18 V HN 0.824 nan 8.190 nan 0.000 0.451 19 D N 3.607 124.082 120.400 0.125 0.000 2.343 19 D HA 0.189 4.829 4.640 -0.001 0.000 0.255 19 D C 0.639 176.930 176.300 -0.015 0.000 1.187 19 D CA -0.021 54.061 54.000 0.135 0.000 0.875 19 D CB 1.847 42.788 40.800 0.235 0.000 1.136 19 D HN 0.514 nan 8.370 nan 0.000 0.469 20 V N 1.492 121.387 119.914 -0.031 0.000 3.380 20 V HA 0.272 4.392 4.120 -0.001 0.000 0.307 20 V C 0.556 176.570 176.094 -0.134 0.000 1.434 20 V CA -0.507 61.726 62.300 -0.110 0.000 1.075 20 V CB -0.441 31.381 31.823 -0.003 0.000 0.954 20 V HN 0.477 nan 8.190 nan 0.000 0.444 21 Q N 1.273 121.015 119.800 -0.098 0.000 2.299 21 Q HA 0.424 4.764 4.340 -0.001 0.000 0.246 21 Q C 0.417 176.346 176.000 -0.119 0.000 0.935 21 Q CA -0.037 55.721 55.803 -0.075 0.000 0.887 21 Q CB 1.428 30.146 28.738 -0.033 0.000 1.223 21 Q HN 0.600 nan 8.270 nan 0.000 0.439 22 S N 1.713 117.363 115.700 -0.084 0.000 2.568 22 S HA -0.037 4.433 4.470 -0.001 0.000 0.282 22 S C 0.277 174.839 174.600 -0.062 0.000 1.338 22 S CA -0.320 57.832 58.200 -0.080 0.000 1.045 22 S CB 0.399 63.577 63.200 -0.037 0.000 0.873 22 S HN 0.693 nan 8.310 nan 0.000 0.516 23 D N 3.298 123.663 120.400 -0.058 0.000 2.317 23 D HA 0.056 4.696 4.640 -0.001 0.000 0.211 23 D C 1.461 177.753 176.300 -0.015 0.000 0.966 23 D CA 0.689 54.671 54.000 -0.031 0.000 0.876 23 D CB 0.040 40.828 40.800 -0.021 0.000 0.927 23 D HN 0.561 nan 8.370 nan 0.000 0.519 24 I N 0.498 121.060 120.570 -0.013 0.000 3.226 24 I HA -0.064 4.106 4.170 -0.001 0.000 0.277 24 I C 0.170 176.283 176.117 -0.007 0.000 1.243 24 I CA 0.282 61.579 61.300 -0.006 0.000 1.459 24 I CB 0.578 38.578 38.000 -0.001 0.000 1.093 24 I HN -0.200 nan 8.210 nan 0.000 0.453 25 I N 1.460 122.023 120.570 -0.012 0.000 2.306 25 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 25 I C -0.687 175.423 176.117 -0.012 0.000 1.036 25 I CA -0.302 60.991 61.300 -0.012 0.000 1.221 25 I CB 0.374 38.366 38.000 -0.013 0.000 1.385 25 I HN -0.050 nan 8.210 nan 0.000 0.472 26 D N 4.196 124.590 120.400 -0.009 0.000 2.280 26 D HA 0.301 4.941 4.640 -0.001 0.000 0.236 26 D C 1.230 177.524 176.300 -0.009 0.000 1.082 26 D CA -0.210 53.785 54.000 -0.009 0.000 0.834 26 D CB 1.677 42.473 40.800 -0.007 0.000 1.100 26 D HN 0.407 nan 8.370 nan 0.000 0.486 27 T N 1.955 116.502 114.554 -0.010 0.000 2.777 27 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 27 T C -0.316 174.378 174.700 -0.010 0.000 1.040 27 T CA 0.803 62.897 62.100 -0.010 0.000 1.141 27 T CB -0.360 68.501 68.868 -0.010 0.000 0.868 27 T HN 0.497 nan 8.240 nan 0.000 0.444 28 P HA 0.334 nan 4.420 nan 0.000 0.275 28 P C 1.322 178.614 177.300 -0.014 0.000 1.310 28 P CA 0.223 63.316 63.100 -0.011 0.000 0.904 28 P CB -0.020 31.673 31.700 -0.011 0.000 1.381 29 G N 0.577 109.369 108.800 -0.014 0.000 2.650 29 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.214 29 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.214 29 G C 0.821 175.711 174.900 -0.017 0.000 1.136 29 G CA -0.013 45.078 45.100 -0.016 0.000 0.789 29 G HN 0.259 nan 8.290 nan 0.000 0.536 30 R N -1.183 119.308 120.500 -0.014 0.000 2.836 30 R HA 0.697 5.037 4.340 -0.001 0.000 0.269 30 R C -1.101 175.194 176.300 -0.008 0.000 1.010 30 R CA -1.001 55.092 56.100 -0.012 0.000 0.930 30 R CB 1.532 31.826 30.300 -0.010 0.000 1.218 30 R HN -0.108 nan 8.270 nan 0.000 0.473 31 R N 1.210 121.709 120.500 -0.002 0.000 2.621 31 R HA 0.390 4.730 4.340 -0.001 0.000 0.284 31 R C -0.773 175.535 176.300 0.013 0.000 0.998 31 R CA -1.012 55.094 56.100 0.009 0.000 0.895 31 R CB 1.876 32.193 30.300 0.027 0.000 1.195 31 R HN 0.473 nan 8.270 nan 0.000 0.450 32 M N 2.474 122.081 119.600 0.012 0.000 2.188 32 M HA 0.302 4.782 4.480 -0.001 0.000 0.354 32 M C -0.041 176.277 176.300 0.030 0.000 1.342 32 M CA -0.350 54.958 55.300 0.013 0.000 1.117 32 M CB 0.725 33.334 32.600 0.015 0.000 1.670 32 M HN 0.191 nan 8.290 nan 0.000 0.466 33 V N 5.036 124.961 119.914 0.019 0.000 2.962 33 V HA 0.588 4.708 4.120 -0.001 0.000 0.313 33 V C -0.692 175.400 176.094 -0.003 0.000 1.099 33 V CA -0.768 61.564 62.300 0.053 0.000 0.971 33 V CB 3.224 35.102 31.823 0.093 0.000 1.028 33 V HN 0.727 nan 8.190 nan 0.000 0.430 34 I N 6.308 126.884 120.570 0.010 0.000 2.382 34 I HA 0.399 4.569 4.170 -0.001 0.000 0.286 34 I C -2.383 173.677 176.117 -0.096 0.000 1.002 34 I CA -1.958 59.307 61.300 -0.058 0.000 1.135 34 I CB 2.516 40.489 38.000 -0.044 0.000 1.288 34 I HN 0.444 nan 8.210 nan 0.000 0.448 35 P HA 0.198 nan 4.420 nan 0.000 0.271 35 P C -0.948 176.115 177.300 -0.394 0.000 1.218 35 P CA -0.145 62.686 63.100 -0.448 0.000 0.780 35 P CB 1.222 32.262 31.700 -1.100 0.000 0.901 36 L N 1.609 122.688 121.223 -0.240 0.000 2.334 36 L HA 0.725 5.065 4.340 -0.001 0.000 0.275 36 L C 0.478 177.493 176.870 0.241 0.000 1.036 36 L CA -0.806 54.014 54.840 -0.032 0.000 0.807 36 L CB 1.695 43.669 42.059 -0.141 0.000 1.231 36 L HN 0.438 nan 8.230 nan 0.000 0.438 37 A N 1.444 124.506 122.820 0.402 0.000 2.454 37 A HA 0.546 4.865 4.320 -0.001 0.000 0.302 37 A C -0.516 177.301 177.584 0.388 0.000 1.079 37 A CA -0.479 51.850 52.037 0.487 0.000 0.731 37 A CB 1.825 21.049 19.000 0.372 0.000 1.299 37 A HN 0.540 nan 8.150 nan 0.000 0.413 38 S N 0.909 116.700 115.700 0.152 0.000 2.544 38 S HA 0.388 4.858 4.470 -0.001 0.000 0.290 38 S C 0.814 175.332 174.600 -0.136 0.000 1.276 38 S CA 0.137 58.191 58.200 -0.243 0.000 1.075 38 S CB -0.329 62.708 63.200 -0.273 0.000 0.849 38 S HN 1.787 nan 8.310 nan 0.000 0.494 39 A N 5.786 128.489 122.820 -0.194 0.000 2.580 39 A HA 0.326 4.645 4.320 -0.001 0.000 0.244 39 A C 0.527 178.051 177.584 -0.100 0.000 1.045 39 A CA 0.274 52.241 52.037 -0.116 0.000 0.761 39 A CB -0.144 18.771 19.000 -0.142 0.000 0.962 39 A HN 0.901 nan 8.150 nan 0.000 0.512 40 R N 2.023 122.481 120.500 -0.069 0.000 2.643 40 R HA 0.561 4.901 4.340 -0.001 0.000 0.269 40 R C -1.636 174.628 176.300 -0.059 0.000 1.037 40 R CA -1.052 55.010 56.100 -0.064 0.000 0.894 40 R CB 0.805 31.068 30.300 -0.061 0.000 1.238 40 R HN 0.415 nan 8.270 nan 0.000 0.459 41 L N 3.178 124.371 121.223 -0.050 0.000 2.534 41 L HA 0.163 4.502 4.340 -0.001 0.000 0.271 41 L C 0.148 176.982 176.870 -0.059 0.000 1.178 41 L CA -0.042 54.772 54.840 -0.044 0.000 0.907 41 L CB 0.065 42.105 42.059 -0.033 0.000 1.164 41 L HN 0.382 nan 8.230 nan 0.000 0.482 42 L N 2.789 123.970 121.223 -0.071 0.000 2.421 42 L HA 0.244 4.584 4.340 -0.001 0.000 0.263 42 L C 1.098 177.930 176.870 -0.065 0.000 1.122 42 L CA -0.104 54.675 54.840 -0.102 0.000 0.804 42 L CB 1.636 43.581 42.059 -0.190 0.000 1.150 42 L HN 0.770 nan 8.230 nan 0.000 0.457 43 S N -2.270 113.389 115.700 -0.068 0.000 2.559 43 S HA 0.069 4.538 4.470 -0.001 0.000 0.226 43 S C 0.227 174.809 174.600 -0.029 0.000 1.000 43 S CA -0.525 57.651 58.200 -0.039 0.000 0.948 43 S CB -0.191 62.988 63.200 -0.035 0.000 0.870 43 S HN 0.635 nan 8.310 nan 0.000 0.497 44 D N 3.855 124.228 120.400 -0.046 0.000 2.551 44 D HA 0.123 4.762 4.640 -0.001 0.000 0.248 44 D C 0.909 177.231 176.300 0.037 0.000 1.238 44 D CA 0.323 54.317 54.000 -0.010 0.000 1.236 44 D CB -0.044 40.735 40.800 -0.036 0.000 1.133 44 D HN 0.240 nan 8.370 nan 0.000 0.504 45 K N 0.001 120.415 120.400 0.023 0.000 1.940 45 K HA -0.340 3.980 4.320 -0.001 0.000 0.138 45 K C -0.122 176.498 176.600 0.034 0.000 0.893 45 K CA 1.422 57.724 56.287 0.026 0.000 0.361 45 K CB -0.907 31.609 32.500 0.027 0.000 0.695 45 K HN 0.231 nan 8.250 nan 0.000 0.838 46 V N 0.746 120.683 119.914 0.039 0.000 2.617 46 V HA 0.319 4.439 4.120 -0.001 0.000 0.298 46 V C 0.027 176.153 176.094 0.052 0.000 1.048 46 V CA 0.505 62.827 62.300 0.036 0.000 0.964 46 V CB 1.032 32.867 31.823 0.021 0.000 1.004 46 V HN 0.761 nan 8.190 nan 0.000 0.466 47 S N 2.834 118.560 115.700 0.043 0.000 2.969 47 S HA -0.115 4.355 4.470 -0.001 0.000 0.856 47 S C 0.617 175.278 174.600 0.103 0.000 0.942 47 S CA 0.685 58.911 58.200 0.043 0.000 1.387 47 S CB -0.137 63.061 63.200 -0.004 0.000 0.992 47 S HN 1.063 nan 8.310 nan 0.000 0.268 48 R N 2.520 123.069 120.500 0.082 0.000 2.476 48 R HA 0.285 4.624 4.340 -0.001 0.000 0.276 48 R C 1.003 177.351 176.300 0.079 0.000 0.941 48 R CA 0.361 56.529 56.100 0.115 0.000 1.088 48 R CB -0.046 30.296 30.300 0.070 0.000 1.216 48 R HN 0.701 nan 8.270 nan 0.000 0.533 49 E N 0.673 120.889 120.200 0.026 0.000 2.481 49 E HA 0.080 4.430 4.350 -0.001 0.000 0.198 49 E C 1.552 178.105 176.600 -0.078 0.000 1.027 49 E CA -0.189 56.203 56.400 -0.013 0.000 0.900 49 E CB 0.248 29.939 29.700 -0.015 0.000 0.993 49 E HN 0.246 nan 8.360 nan 0.000 0.482 50 L N 0.153 121.293 121.223 -0.139 0.000 2.375 50 L HA 0.126 4.466 4.340 -0.001 0.000 0.215 50 L C -0.025 176.496 176.870 -0.581 0.000 1.108 50 L CA 0.520 55.124 54.840 -0.393 0.000 0.830 50 L CB 0.458 42.200 42.059 -0.527 0.000 0.959 50 L HN 0.139 nan 8.230 nan 0.000 0.457 51 Y N -0.102 120.175 120.300 -0.039 0.000 2.748 51 Y HA 0.377 4.927 4.550 -0.000 0.000 0.359 51 Y C -2.289 173.597 175.900 -0.023 0.000 1.030 51 Y CA -2.935 55.146 58.100 -0.032 0.000 1.169 51 Y CB 0.105 38.552 38.460 -0.023 0.000 1.127 51 Y HN 0.003 nan 8.280 nan 0.000 0.644 52 P HA 0.000 nan 4.420 nan 0.000 0.267 52 P C -0.445 176.883 177.300 0.046 0.000 1.200 52 P CA 0.063 63.184 63.100 0.035 0.000 0.772 52 P CB 1.010 32.706 31.700 -0.006 0.000 0.855 53 V N 3.755 123.684 119.914 0.025 0.000 2.398 53 V HA 0.390 4.510 4.120 -0.001 0.000 0.286 53 V C 0.460 176.528 176.094 -0.044 0.000 1.026 53 V CA -0.395 61.898 62.300 -0.012 0.000 0.868 53 V CB 1.394 33.199 31.823 -0.031 0.000 0.982 53 V HN 0.381 nan 8.190 nan 0.000 0.443 54 V N 2.079 121.954 119.914 -0.064 0.000 3.046 54 V HA 0.742 4.861 4.120 -0.001 0.000 0.316 54 V C -0.974 175.039 176.094 -0.136 0.000 1.104 54 V CA -0.888 61.400 62.300 -0.020 0.000 1.006 54 V CB 2.107 33.952 31.823 0.037 0.000 1.058 54 V HN 0.867 nan 8.190 nan 0.000 0.440 55 H N 1.572 120.753 119.070 0.185 0.000 2.495 55 H HA 0.830 5.386 4.556 -0.001 0.000 0.348 55 H C -1.161 174.294 175.328 0.210 0.000 1.113 55 H CA -0.578 55.598 56.048 0.214 0.000 1.195 55 H CB 1.810 31.652 29.762 0.133 0.000 1.521 55 H HN 0.656 nan 8.280 nan 0.000 0.509 56 I N 2.771 123.568 120.570 0.380 0.000 2.517 56 I HA 0.441 4.610 4.170 -0.001 0.000 0.280 56 I C 0.858 177.131 176.117 0.260 0.000 1.061 56 I CA 0.421 61.870 61.300 0.247 0.000 1.091 56 I CB 1.087 39.159 38.000 0.120 0.000 1.205 56 I HN 0.967 nan 8.210 nan 0.000 0.459 57 G N 4.867 113.766 108.800 0.166 0.000 2.552 57 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.267 57 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.267 57 G C 0.399 175.376 174.900 0.128 0.000 1.174 57 G CA 0.346 45.522 45.100 0.127 0.000 0.955 57 G HN 0.422 nan 8.290 nan 0.000 0.546 58 D N 1.893 122.362 120.400 0.114 0.000 2.407 58 D HA 0.222 4.862 4.640 -0.001 0.000 0.208 58 D C 0.911 177.266 176.300 0.091 0.000 1.083 58 D CA 0.471 54.524 54.000 0.089 0.000 0.844 58 D CB 0.543 41.373 40.800 0.049 0.000 0.967 58 D HN 0.603 nan 8.370 nan 0.000 0.506 59 E N 0.434 120.691 120.200 0.095 0.000 2.283 59 E HA 0.401 4.751 4.350 -0.001 0.000 0.271 59 E C -0.390 176.158 176.600 -0.087 0.000 1.031 59 E CA -0.288 56.079 56.400 -0.054 0.000 0.868 59 E CB 1.425 31.019 29.700 -0.176 0.000 1.094 59 E HN -0.193 nan 8.360 nan 0.000 0.401 60 S N 1.283 116.796 115.700 -0.312 0.000 2.475 60 S HA 0.487 4.957 4.470 -0.001 0.000 0.298 60 S C -1.260 173.048 174.600 -0.486 0.000 1.119 60 S CA -0.793 57.199 58.200 -0.347 0.000 1.085 60 S CB 0.506 63.549 63.200 -0.262 0.000 1.028 60 S HN 0.333 nan 8.310 nan 0.000 0.489 61 W N 1.129 122.333 121.300 -0.160 0.000 2.936 61 W HA 0.564 5.224 4.660 -0.001 0.000 0.338 61 W C 0.093 176.564 176.519 -0.080 0.000 1.121 61 W CA -0.905 56.391 57.345 -0.082 0.000 1.209 61 W CB 1.138 30.565 29.460 -0.055 0.000 1.420 61 W HN 0.296 nan 8.180 nan 0.000 0.516 62 R N 1.934 122.557 120.500 0.205 0.000 2.532 62 R HA 0.547 4.887 4.340 -0.001 0.000 0.295 62 R C -0.438 175.947 176.300 0.141 0.000 0.968 62 R CA -1.045 55.133 56.100 0.130 0.000 0.916 62 R CB 1.613 31.962 30.300 0.081 0.000 1.124 62 R HN 0.453 nan 8.270 nan 0.000 0.463 63 M N 3.621 123.290 119.600 0.116 0.000 2.108 63 M HA 0.212 4.692 4.480 -0.001 0.000 0.347 63 M C -0.177 176.203 176.300 0.133 0.000 1.326 63 M CA -0.226 55.114 55.300 0.068 0.000 1.126 63 M CB 0.952 33.566 32.600 0.024 0.000 1.606 63 M HN 0.251 nan 8.290 nan 0.000 0.462 64 M N 3.382 123.021 119.600 0.065 0.000 3.596 64 M HA 0.090 4.570 4.480 -0.001 0.000 0.219 64 M C 1.200 177.530 176.300 0.050 0.000 1.471 64 M CA 0.289 55.675 55.300 0.144 0.000 1.644 64 M CB -1.381 31.217 32.600 -0.003 0.000 1.083 64 M HN 0.612 nan 8.290 nan 0.000 0.579 65 T N 0.810 115.357 114.554 -0.012 0.000 2.685 65 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 65 T C 1.735 176.335 174.700 -0.167 0.000 1.034 65 T CA 2.462 64.460 62.100 -0.169 0.000 1.149 65 T CB -0.180 68.486 68.868 -0.338 0.000 0.860 65 T HN 0.715 nan 8.240 nan 0.000 0.449 66 T N -0.551 113.942 114.554 -0.101 0.000 3.163 66 T HA -0.004 4.346 4.350 -0.001 0.000 0.260 66 T C 0.861 175.550 174.700 -0.019 0.000 1.156 66 T CA 0.630 62.687 62.100 -0.071 0.000 1.072 66 T CB -0.057 68.822 68.868 0.018 0.000 0.937 66 T HN 0.149 nan 8.240 nan 0.000 0.528 67 D N 0.664 121.060 120.400 -0.007 0.000 2.463 67 D HA 0.269 4.909 4.640 -0.001 0.000 0.224 67 D C 0.372 176.642 176.300 -0.051 0.000 1.174 67 D CA -0.222 53.776 54.000 -0.004 0.000 0.829 67 D CB -0.026 40.790 40.800 0.027 0.000 0.993 67 D HN 0.491 nan 8.370 nan 0.000 0.497 68 M N 1.263 120.825 119.600 -0.063 0.000 2.250 68 M HA 0.217 4.697 4.480 -0.001 0.000 0.337 68 M C -0.584 175.698 176.300 -0.031 0.000 1.161 68 M CA 0.522 55.789 55.300 -0.055 0.000 1.088 68 M CB 0.433 33.007 32.600 -0.044 0.000 1.639 68 M HN 0.060 nan 8.290 nan 0.000 0.447 69 A N 3.466 126.263 122.820 -0.038 0.000 2.606 69 A HA 0.548 4.868 4.320 -0.001 0.000 0.293 69 A C -1.152 176.414 177.584 -0.029 0.000 1.082 69 A CA -0.684 51.336 52.037 -0.028 0.000 0.685 69 A CB 1.699 20.675 19.000 -0.039 0.000 1.284 69 A HN 0.714 nan 8.150 nan 0.000 0.408 70 S N 0.126 115.817 115.700 -0.014 0.000 2.489 70 S HA 0.575 5.045 4.470 -0.001 0.000 0.277 70 S C -0.633 173.956 174.600 -0.018 0.000 1.230 70 S CA -0.250 57.943 58.200 -0.012 0.000 1.053 70 S CB 0.045 63.243 63.200 -0.003 0.000 0.955 70 S HN 0.936 nan 8.310 nan 0.000 0.488 71 V N 7.960 127.860 119.914 -0.024 0.000 2.604 71 V HA 0.462 4.582 4.120 -0.001 0.000 0.305 71 V C -2.366 173.722 176.094 -0.010 0.000 1.043 71 V CA -2.134 60.157 62.300 -0.015 0.000 0.888 71 V CB 1.950 33.736 31.823 -0.062 0.000 0.995 71 V HN 0.699 nan 8.190 nan 0.000 0.429 72 P HA 0.072 nan 4.420 nan 0.000 0.271 72 P C 1.005 178.288 177.300 -0.029 0.000 1.216 72 P CA -0.065 63.020 63.100 -0.025 0.000 0.771 72 P CB 0.753 32.432 31.700 -0.035 0.000 0.864 73 V N 1.270 121.166 119.914 -0.031 0.000 2.688 73 V HA -0.229 3.890 4.120 -0.001 0.000 0.256 73 V C 1.641 177.705 176.094 -0.049 0.000 1.084 73 V CA 2.213 64.488 62.300 -0.042 0.000 1.103 73 V CB -1.874 29.923 31.823 -0.044 0.000 0.688 73 V HN 0.557 nan 8.190 nan 0.000 0.480 74 S N 1.522 117.194 115.700 -0.048 0.000 2.474 74 S HA -0.051 4.419 4.470 -0.001 0.000 0.235 74 S C 1.679 176.239 174.600 -0.067 0.000 0.997 74 S CA 1.147 59.316 58.200 -0.052 0.000 0.949 74 S CB -0.328 62.843 63.200 -0.047 0.000 0.766 74 S HN 1.178 nan 8.310 nan 0.000 0.517 75 V N -1.800 118.063 119.914 -0.084 0.000 3.621 75 V HA 0.485 4.605 4.120 -0.001 0.000 0.285 75 V C 0.425 176.490 176.094 -0.048 0.000 1.346 75 V CA -0.537 61.675 62.300 -0.147 0.000 1.104 75 V CB -0.783 30.854 31.823 -0.311 0.000 0.913 75 V HN 0.417 nan 8.190 nan 0.000 0.432 76 I N 2.593 123.183 120.570 0.032 0.000 2.396 76 I HA 0.497 4.666 4.170 -0.001 0.000 0.289 76 I C 1.389 177.542 176.117 0.060 0.000 1.056 76 I CA 0.406 61.795 61.300 0.148 0.000 1.365 76 I CB 0.806 38.779 38.000 -0.045 0.000 1.407 76 I HN 0.310 nan 8.210 nan 0.000 0.509 77 G N 5.769 114.679 108.800 0.184 0.000 2.624 77 G HA2 0.183 4.143 3.960 -0.001 0.000 0.217 77 G HA3 0.183 4.143 3.960 -0.001 0.000 0.217 77 G C -0.172 174.796 174.900 0.113 0.000 1.506 77 G CA -0.448 44.723 45.100 0.118 0.000 1.072 77 G HN 0.745 nan 8.290 nan 0.000 0.568 78 E N -0.214 120.064 120.200 0.129 0.000 2.383 78 E HA 0.205 4.554 4.350 -0.001 0.000 0.264 78 E C -0.278 176.457 176.600 0.224 0.000 1.050 78 E CA -0.422 56.066 56.400 0.147 0.000 0.896 78 E CB 1.277 31.024 29.700 0.078 0.000 0.982 78 E HN 0.409 nan 8.360 nan 0.000 0.424 79 E N 2.354 122.680 120.200 0.211 0.000 2.299 79 E HA 0.034 4.384 4.350 -0.001 0.000 0.272 79 E C 0.012 176.556 176.600 -0.092 0.000 1.043 79 E CA -0.303 56.093 56.400 -0.007 0.000 0.895 79 E CB 1.020 30.716 29.700 -0.007 0.000 1.011 79 E HN 0.549 nan 8.360 nan 0.000 0.432 80 V N 3.649 123.447 119.914 -0.194 0.000 2.795 80 V HA 0.297 4.417 4.120 -0.001 0.000 0.243 80 V C 0.532 176.541 176.094 -0.142 0.000 1.069 80 V CA 0.994 63.206 62.300 -0.146 0.000 1.089 80 V CB 0.198 31.917 31.823 -0.173 0.000 0.756 80 V HN 0.731 nan 8.190 nan 0.000 0.471 81 A N -0.526 122.174 122.820 -0.199 0.000 2.564 81 A HA 0.671 4.990 4.320 -0.001 0.000 0.291 81 A C -2.195 175.304 177.584 -0.142 0.000 1.102 81 A CA -0.328 51.629 52.037 -0.133 0.000 0.660 81 A CB 1.683 20.624 19.000 -0.097 0.000 1.283 81 A HN 0.093 nan 8.150 nan 0.000 0.430 82 D N 0.193 120.561 120.400 -0.054 0.000 2.629 82 D HA 0.560 5.199 4.640 -0.001 0.000 0.250 82 D C -0.678 175.672 176.300 0.084 0.000 1.126 82 D CA -0.198 53.799 54.000 -0.005 0.000 0.852 82 D CB 1.294 42.101 40.800 0.012 0.000 1.335 82 D HN 0.324 nan 8.370 nan 0.000 0.518 83 L N 2.963 124.231 121.223 0.075 0.000 3.062 83 L HA 0.183 4.522 4.340 -0.001 0.000 0.255 83 L C 1.603 178.397 176.870 -0.127 0.000 1.274 83 L CA -0.160 54.692 54.840 0.020 0.000 1.047 83 L CB 0.262 42.290 42.059 -0.051 0.000 1.402 83 L HN 0.265 nan 8.230 nan 0.000 0.550 84 S N -0.172 115.530 115.700 0.004 0.000 2.400 84 S HA -0.177 4.292 4.470 -0.001 0.000 0.232 84 S C 1.979 176.447 174.600 -0.220 0.000 1.025 84 S CA 1.442 59.552 58.200 -0.151 0.000 0.993 84 S CB -0.277 62.952 63.200 0.048 0.000 0.808 84 S HN 0.651 nan 8.310 nan 0.000 0.478 85 H N 0.353 119.330 119.070 -0.155 0.000 2.545 85 H HA 0.147 4.702 4.556 -0.001 0.000 0.282 85 H C 1.045 176.285 175.328 -0.147 0.000 1.020 85 H CA 0.702 56.676 56.048 -0.124 0.000 1.243 85 H CB -0.169 29.552 29.762 -0.069 0.000 1.377 85 H HN 0.181 nan 8.280 nan 0.000 0.581 86 R N 1.109 121.201 120.500 -0.679 0.000 2.427 86 R HA 0.061 4.400 4.340 -0.001 0.000 0.262 86 R C 1.727 177.763 176.300 -0.440 0.000 0.943 86 R CA 0.293 56.078 56.100 -0.525 0.000 1.081 86 R CB 0.074 30.053 30.300 -0.535 0.000 1.166 86 R HN 0.587 nan 8.270 nan 0.000 0.534 87 E N 1.631 121.479 120.200 -0.586 0.000 2.108 87 E HA -0.278 4.072 4.350 -0.001 0.000 0.203 87 E C 1.569 177.994 176.600 -0.291 0.000 1.022 87 E CA 1.578 57.555 56.400 -0.705 0.000 0.823 87 E CB -0.047 29.260 29.700 -0.656 0.000 0.744 87 E HN 0.327 nan 8.360 nan 0.000 0.456 88 N N -0.070 118.516 118.700 -0.190 0.000 2.120 88 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 88 N C 1.406 176.874 175.510 -0.070 0.000 1.024 88 N CA 1.533 54.529 53.050 -0.090 0.000 0.852 88 N CB -0.060 38.388 38.487 -0.066 0.000 1.003 88 N HN 0.294 nan 8.380 nan 0.000 0.424 89 D N 0.812 121.155 120.400 -0.096 0.000 2.117 89 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 89 D C 2.101 178.368 176.300 -0.056 0.000 0.982 89 D CA 0.733 54.692 54.000 -0.069 0.000 0.828 89 D CB 0.000 40.754 40.800 -0.077 0.000 0.967 89 D HN 0.397 nan 8.370 nan 0.000 0.464 90 I N 1.205 121.735 120.570 -0.065 0.000 2.226 90 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 90 I C 2.624 178.765 176.117 0.040 0.000 1.100 90 I CA 0.982 62.282 61.300 -0.000 0.000 1.374 90 I CB -0.207 37.833 38.000 0.067 0.000 1.057 90 I HN -0.090 nan 8.210 nan 0.000 0.413 91 K N 1.056 121.489 120.400 0.055 0.000 2.063 91 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 91 K C 2.064 178.694 176.600 0.050 0.000 1.048 91 K CA 1.598 57.937 56.287 0.086 0.000 0.928 91 K CB -0.183 32.369 32.500 0.087 0.000 0.713 91 K HN 0.300 nan 8.250 nan 0.000 0.442 92 N N 0.095 118.805 118.700 0.016 0.000 2.188 92 N HA -0.146 4.594 4.740 -0.001 0.000 0.184 92 N C 1.683 177.172 175.510 -0.034 0.000 1.018 92 N CA 1.134 54.187 53.050 0.004 0.000 0.858 92 N CB -0.014 38.469 38.487 -0.007 0.000 0.989 92 N HN 0.276 nan 8.380 nan 0.000 0.426 93 A N 1.536 124.320 122.820 -0.061 0.000 1.877 93 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 93 A C 2.253 179.733 177.584 -0.173 0.000 1.186 93 A CA 1.066 53.026 52.037 -0.129 0.000 0.620 93 A CB -0.682 18.239 19.000 -0.131 0.000 0.822 93 A HN 0.310 nan 8.150 nan 0.000 0.443 94 I N 0.014 120.516 120.570 -0.114 0.000 2.226 94 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 94 I C 2.092 178.124 176.117 -0.142 0.000 1.100 94 I CA 1.223 62.441 61.300 -0.136 0.000 1.374 94 I CB -0.526 37.488 38.000 0.023 0.000 1.057 94 I HN 0.309 nan 8.210 nan 0.000 0.413 95 N N 0.927 119.615 118.700 -0.020 0.000 2.223 95 N HA -0.142 4.598 4.740 -0.001 0.000 0.185 95 N C 1.964 177.440 175.510 -0.056 0.000 1.016 95 N CA 1.101 54.173 53.050 0.038 0.000 0.863 95 N CB -0.204 38.401 38.487 0.196 0.000 0.983 95 N HN 0.379 nan 8.380 nan 0.000 0.429 96 L N 0.688 121.856 121.223 -0.092 0.000 2.056 96 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 96 L C 2.383 179.128 176.870 -0.208 0.000 1.078 96 L CA 0.917 55.696 54.840 -0.102 0.000 0.749 96 L CB -0.128 41.866 42.059 -0.108 0.000 0.901 96 L HN 0.127 nan 8.230 nan 0.000 0.433 97 M N -1.230 118.148 119.600 -0.370 0.000 2.159 97 M HA -0.249 4.231 4.480 -0.001 0.000 0.263 97 M C 1.726 177.655 176.300 -0.618 0.000 1.063 97 M CA 1.949 56.929 55.300 -0.532 0.000 1.110 97 M CB -0.055 32.099 32.600 -0.744 0.000 1.374 97 M HN 0.172 nan 8.290 nan 0.000 0.411 98 F N -1.499 118.131 119.950 -0.534 0.000 2.274 98 F HA 0.061 4.588 4.527 -0.000 0.000 0.288 98 F C 1.352 176.762 175.800 -0.650 0.000 1.069 98 F CA 1.124 58.584 58.000 -0.899 0.000 1.343 98 F CB -0.718 37.235 39.000 -1.746 0.000 1.089 98 F HN 0.235 nan 8.300 nan 0.000 0.517 99 W N -0.399 121.004 121.300 0.171 0.000 3.058 99 W HA 0.395 5.055 4.660 -0.000 0.000 0.306 99 W C 1.439 177.986 176.519 0.046 0.000 1.188 99 W CA -0.168 57.233 57.345 0.094 0.000 1.651 99 W CB -0.505 29.004 29.460 0.082 0.000 1.051 99 W HN -0.105 nan 8.180 nan 0.000 0.592 100 G N 3.383 112.271 108.800 0.146 0.000 2.317 100 G HA2 0.009 3.969 3.960 -0.001 0.000 0.286 100 G HA3 0.009 3.969 3.960 -0.001 0.000 0.286 100 G C 0.261 175.210 174.900 0.082 0.000 0.839 100 G CA 0.012 45.159 45.100 0.079 0.000 1.389 100 G HN -0.048 nan 8.290 nan 0.000 0.344 101 I N 0.000 120.629 120.570 0.098 0.000 2.984 101 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 101 I CA 0.000 61.345 61.300 0.076 0.000 1.566 101 I CB 0.000 38.046 38.000 0.077 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494