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 1vub_1_B 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 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.380 55.300 0.134 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 Q N 1.286 121.043 119.800 -0.072 0.000 2.286 2 Q HA 0.129 4.469 4.340 -0.000 0.000 0.290 2 Q C -0.610 175.238 176.000 -0.253 0.000 1.049 2 Q CA 1.106 56.714 55.803 -0.326 0.000 0.923 2 Q CB 0.210 28.605 28.738 -0.572 0.000 1.183 2 Q HN 0.580 nan 8.270 nan 0.000 0.383 3 F N 0.543 120.510 119.950 0.029 0.000 2.699 3 F HA -0.278 4.249 4.527 0.000 0.000 0.343 3 F C -0.186 175.571 175.800 -0.072 0.000 0.633 3 F CA 0.892 58.879 58.000 -0.022 0.000 1.365 3 F CB -1.539 37.443 39.000 -0.030 0.000 1.795 3 F HN 0.509 nan 8.300 nan 0.000 0.304 4 K N 0.855 121.274 120.400 0.031 0.000 2.130 4 K HA 0.669 4.989 4.320 -0.000 0.000 0.268 4 K C -0.005 176.360 176.600 -0.391 0.000 0.983 4 K CA -0.606 55.554 56.287 -0.212 0.000 0.893 4 K CB 2.751 35.061 32.500 -0.317 0.000 1.066 4 K HN 0.037 nan 8.250 nan 0.000 0.450 5 V N 2.762 122.392 119.914 -0.474 0.000 2.472 5 V HA 0.483 4.604 4.120 -0.000 0.000 0.290 5 V C -1.371 174.298 176.094 -0.708 0.000 1.037 5 V CA -0.203 61.824 62.300 -0.456 0.000 0.908 5 V CB 0.263 31.888 31.823 -0.330 0.000 0.985 5 V HN 0.621 nan 8.190 nan 0.000 0.454 6 Y N 1.945 121.954 120.300 -0.484 0.000 2.662 6 Y HA 0.747 5.297 4.550 0.000 0.000 0.335 6 Y C 0.707 176.126 175.900 -0.803 0.000 1.066 6 Y CA -0.843 56.919 58.100 -0.564 0.000 1.116 6 Y CB 2.162 40.337 38.460 -0.475 0.000 1.308 6 Y HN 0.681 nan 8.280 nan 0.000 0.502 7 T N 0.006 114.393 114.554 -0.279 0.000 2.895 7 T HA 0.220 4.570 4.350 -0.000 0.000 0.283 7 T C -1.421 173.284 174.700 0.009 0.000 1.014 7 T CA -0.591 61.403 62.100 -0.177 0.000 1.037 7 T CB 0.759 69.598 68.868 -0.048 0.000 1.006 7 T HN 0.367 nan 8.240 nan 0.000 0.468 8 Y N 2.163 122.493 120.300 0.050 0.000 2.393 8 Y HA 0.241 4.791 4.550 0.000 0.000 0.338 8 Y C 1.271 177.265 175.900 0.155 0.000 1.029 8 Y CA -0.913 57.362 58.100 0.292 0.000 1.239 8 Y CB 0.635 39.342 38.460 0.413 0.000 1.170 8 Y HN 0.612 nan 8.280 nan 0.000 0.515 9 K N 4.280 124.601 120.400 -0.132 0.000 2.555 9 K HA 0.005 4.325 4.320 -0.000 0.000 0.193 9 K C 0.408 176.857 176.600 -0.252 0.000 1.032 9 K CA 0.433 56.630 56.287 -0.150 0.000 1.004 9 K CB 0.244 32.677 32.500 -0.111 0.000 0.804 9 K HN 0.517 nan 8.250 nan 0.000 0.496 10 R N 0.764 120.952 120.500 -0.521 0.000 2.732 10 R HA 0.115 4.455 4.340 -0.000 0.000 0.278 10 R C -0.628 175.643 176.300 -0.048 0.000 0.976 10 R CA -0.493 55.398 56.100 -0.349 0.000 0.963 10 R CB 1.081 31.067 30.300 -0.523 0.000 1.150 10 R HN -0.063 nan 8.270 nan 0.000 0.478 11 E N 1.936 122.149 120.200 0.023 0.000 2.201 11 E HA 0.113 4.463 4.350 -0.000 0.000 0.272 11 E C -0.289 176.374 176.600 0.104 0.000 1.228 11 E CA -0.002 56.447 56.400 0.082 0.000 1.305 11 E CB 0.830 30.557 29.700 0.045 0.000 1.381 11 E HN 0.776 nan 8.360 nan 0.000 0.475 12 S N 0.156 115.961 115.700 0.174 0.000 2.961 12 S HA 0.037 4.507 4.470 -0.000 0.000 0.253 12 S C 1.507 176.121 174.600 0.023 0.000 1.029 12 S CA -0.309 57.952 58.200 0.101 0.000 1.087 12 S CB 0.158 63.407 63.200 0.082 0.000 0.932 12 S HN 0.211 nan 8.310 nan 0.000 0.418 13 R N 0.411 120.887 120.500 -0.041 0.000 2.287 13 R HA 0.525 4.865 4.340 -0.000 0.000 0.197 13 R C -0.988 174.994 176.300 -0.531 0.000 0.900 13 R CA 0.392 56.233 56.100 -0.431 0.000 1.052 13 R CB 0.216 30.050 30.300 -0.775 0.000 1.117 13 R HN 0.510 nan 8.270 nan 0.000 0.568 14 Y N -1.108 119.135 120.300 -0.095 0.000 2.553 14 Y HA 0.515 5.064 4.550 -0.000 0.000 0.347 14 Y C 0.726 176.700 175.900 0.123 0.000 1.019 14 Y CA -1.242 56.839 58.100 -0.031 0.000 1.032 14 Y CB 1.499 39.884 38.460 -0.126 0.000 1.284 14 Y HN -0.360 nan 8.280 nan 0.000 0.466 15 R N 0.412 121.081 120.500 0.281 0.000 2.072 15 R HA 0.336 4.676 4.340 -0.000 0.000 0.214 15 R C -0.624 175.706 176.300 0.050 0.000 1.168 15 R CA 0.580 56.787 56.100 0.179 0.000 1.020 15 R CB 0.061 30.473 30.300 0.186 0.000 0.914 15 R HN 0.477 nan 8.270 nan 0.000 0.449 16 L N 0.415 121.602 121.223 -0.061 0.000 2.371 16 L HA 0.478 4.818 4.340 -0.000 0.000 0.262 16 L C -1.024 175.741 176.870 -0.175 0.000 1.006 16 L CA -1.033 53.631 54.840 -0.294 0.000 0.818 16 L CB 1.839 43.555 42.059 -0.572 0.000 1.354 16 L HN 0.104 nan 8.230 nan 0.000 0.415 17 F N -0.271 119.590 119.950 -0.149 0.000 2.654 17 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 17 F C -1.246 174.503 175.800 -0.084 0.000 1.108 17 F CA -1.345 56.554 58.000 -0.168 0.000 0.957 17 F CB 0.902 39.725 39.000 -0.294 0.000 1.309 17 F HN 0.038 nan 8.300 nan 0.000 0.446 18 V N 1.989 122.024 119.914 0.203 0.000 2.370 18 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 18 V C -0.567 175.659 176.094 0.220 0.000 1.029 18 V CA -0.474 61.918 62.300 0.154 0.000 0.870 18 V CB 1.183 33.054 31.823 0.080 0.000 0.984 18 V HN 0.814 nan 8.190 nan 0.000 0.451 19 D N 4.049 124.608 120.400 0.265 0.000 2.339 19 D HA 0.132 4.772 4.640 -0.000 0.000 0.256 19 D C 0.686 176.996 176.300 0.016 0.000 1.214 19 D CA -0.009 54.103 54.000 0.187 0.000 0.877 19 D CB 1.784 42.769 40.800 0.309 0.000 1.111 19 D HN 0.448 nan 8.370 nan 0.000 0.478 20 V N 1.553 121.449 119.914 -0.031 0.000 3.427 20 V HA 0.242 4.362 4.120 -0.000 0.000 0.305 20 V C 0.664 176.671 176.094 -0.146 0.000 1.412 20 V CA -0.490 61.745 62.300 -0.109 0.000 1.086 20 V CB -0.548 31.280 31.823 0.010 0.000 0.964 20 V HN 0.492 nan 8.190 nan 0.000 0.439 21 Q N 1.518 121.250 119.800 -0.113 0.000 2.299 21 Q HA 0.393 4.733 4.340 -0.000 0.000 0.246 21 Q C 0.478 176.398 176.000 -0.134 0.000 0.935 21 Q CA 0.047 55.793 55.803 -0.095 0.000 0.887 21 Q CB 1.320 30.021 28.738 -0.063 0.000 1.223 21 Q HN 0.610 nan 8.270 nan 0.000 0.439 22 S N 2.125 117.765 115.700 -0.100 0.000 2.563 22 S HA -0.046 4.424 4.470 -0.000 0.000 0.284 22 S C 0.258 174.815 174.600 -0.072 0.000 1.331 22 S CA -0.233 57.912 58.200 -0.091 0.000 1.047 22 S CB 0.397 63.568 63.200 -0.048 0.000 0.859 22 S HN 0.726 nan 8.310 nan 0.000 0.514 23 D N 3.152 123.514 120.400 -0.064 0.000 2.347 23 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 23 D C 1.377 177.664 176.300 -0.021 0.000 0.985 23 D CA 0.491 54.469 54.000 -0.037 0.000 0.879 23 D CB -0.011 40.775 40.800 -0.023 0.000 0.919 23 D HN 0.594 nan 8.370 nan 0.000 0.526 24 I N 0.414 120.972 120.570 -0.021 0.000 3.419 24 I HA -0.039 4.131 4.170 -0.000 0.000 0.286 24 I C -0.158 175.950 176.117 -0.016 0.000 1.268 24 I CA 0.318 61.610 61.300 -0.013 0.000 1.414 24 I CB 0.574 38.570 38.000 -0.008 0.000 1.074 24 I HN -0.250 nan 8.210 nan 0.000 0.457 25 I N 1.947 122.504 120.570 -0.022 0.000 2.330 25 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 25 I C -0.709 175.394 176.117 -0.024 0.000 1.025 25 I CA -0.266 61.020 61.300 -0.023 0.000 1.197 25 I CB 0.753 38.738 38.000 -0.026 0.000 1.358 25 I HN -0.039 nan 8.210 nan 0.000 0.467 26 D N 5.449 125.836 120.400 -0.020 0.000 2.329 26 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 26 D C 1.122 177.409 176.300 -0.021 0.000 1.088 26 D CA -0.148 53.839 54.000 -0.021 0.000 0.835 26 D CB 2.113 42.903 40.800 -0.017 0.000 1.078 26 D HN 0.421 nan 8.370 nan 0.000 0.495 27 T N 2.312 116.852 114.554 -0.025 0.000 2.746 27 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 27 T C -0.121 174.567 174.700 -0.020 0.000 1.039 27 T CA 0.984 63.070 62.100 -0.023 0.000 1.142 27 T CB -0.268 68.584 68.868 -0.028 0.000 0.866 27 T HN 0.501 nan 8.240 nan 0.000 0.444 28 P HA 0.286 nan 4.420 nan 0.000 0.244 28 P C 1.679 178.964 177.300 -0.026 0.000 1.191 28 P CA 0.444 63.530 63.100 -0.022 0.000 0.829 28 P CB -0.257 31.432 31.700 -0.018 0.000 1.008 29 G N 0.513 109.299 108.800 -0.023 0.000 2.535 29 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 29 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 29 G C 1.000 175.882 174.900 -0.029 0.000 1.122 29 G CA 0.183 45.268 45.100 -0.024 0.000 0.769 29 G HN 0.268 nan 8.290 nan 0.000 0.549 30 R N -1.851 118.629 120.500 -0.034 0.000 2.950 30 R HA 0.792 5.132 4.340 -0.000 0.000 0.253 30 R C -1.217 175.049 176.300 -0.055 0.000 1.168 30 R CA -1.015 55.059 56.100 -0.044 0.000 1.014 30 R CB 1.442 31.720 30.300 -0.037 0.000 1.228 30 R HN 0.014 nan 8.270 nan 0.000 0.487 31 R N 0.715 121.170 120.500 -0.074 0.000 2.535 31 R HA 0.291 4.631 4.340 -0.000 0.000 0.274 31 R C -1.190 175.051 176.300 -0.099 0.000 1.090 31 R CA -0.488 55.564 56.100 -0.080 0.000 0.930 31 R CB 1.351 31.597 30.300 -0.090 0.000 1.223 31 R HN 0.421 nan 8.270 nan 0.000 0.441 32 M N 3.281 122.837 119.600 -0.074 0.000 2.219 32 M HA 0.331 4.811 4.480 -0.000 0.000 0.353 32 M C -0.650 175.599 176.300 -0.085 0.000 1.304 32 M CA -0.068 55.189 55.300 -0.071 0.000 1.115 32 M CB 0.960 33.539 32.600 -0.036 0.000 1.664 32 M HN 0.361 nan 8.290 nan 0.000 0.459 33 V N 5.122 124.957 119.914 -0.131 0.000 3.049 33 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 33 V C -0.693 175.317 176.094 -0.139 0.000 1.148 33 V CA -0.751 61.454 62.300 -0.158 0.000 0.990 33 V CB 3.147 34.697 31.823 -0.455 0.000 1.039 33 V HN 0.708 nan 8.190 nan 0.000 0.430 34 I N 6.108 126.642 120.570 -0.060 0.000 2.410 34 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 34 I C -2.379 173.713 176.117 -0.042 0.000 1.009 34 I CA -1.913 59.358 61.300 -0.048 0.000 1.111 34 I CB 2.571 40.575 38.000 0.006 0.000 1.262 34 I HN 0.430 nan 8.210 nan 0.000 0.443 35 P HA 0.198 nan 4.420 nan 0.000 0.272 35 P C -1.002 176.329 177.300 0.052 0.000 1.223 35 P CA -0.132 62.920 63.100 -0.080 0.000 0.784 35 P CB 1.195 32.833 31.700 -0.104 0.000 0.923 36 L N 1.357 122.623 121.223 0.071 0.000 2.325 36 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 36 L C 0.422 177.459 176.870 0.279 0.000 1.023 36 L CA -0.845 54.076 54.840 0.136 0.000 0.811 36 L CB 1.768 43.818 42.059 -0.015 0.000 1.249 36 L HN 0.420 nan 8.230 nan 0.000 0.431 37 A N 1.331 124.355 122.820 0.340 0.000 2.454 37 A HA 0.580 4.900 4.320 -0.000 0.000 0.302 37 A C -0.444 177.297 177.584 0.261 0.000 1.079 37 A CA -0.517 51.702 52.037 0.303 0.000 0.731 37 A CB 1.850 20.933 19.000 0.139 0.000 1.299 37 A HN 0.570 nan 8.150 nan 0.000 0.413 38 S N 0.847 116.568 115.700 0.035 0.000 2.544 38 S HA 0.295 4.765 4.470 -0.000 0.000 0.290 38 S C 1.468 175.951 174.600 -0.195 0.000 1.276 38 S CA 0.158 58.158 58.200 -0.333 0.000 1.075 38 S CB 0.386 63.372 63.200 -0.357 0.000 0.849 38 S HN 1.738 nan 8.310 nan 0.000 0.494 39 A N 5.949 128.626 122.820 -0.238 0.000 2.076 39 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 39 A C 2.231 179.741 177.584 -0.122 0.000 1.160 39 A CA 1.388 53.341 52.037 -0.141 0.000 0.653 39 A CB -0.373 18.542 19.000 -0.142 0.000 0.801 39 A HN 0.944 nan 8.150 nan 0.000 0.455 40 R N -1.092 119.320 120.500 -0.147 0.000 2.115 40 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 40 R C 1.427 177.677 176.300 -0.084 0.000 1.111 40 R CA 0.923 56.958 56.100 -0.107 0.000 0.976 40 R CB -0.289 29.942 30.300 -0.114 0.000 0.870 40 R HN 0.374 nan 8.270 nan 0.000 0.445 41 L N 0.262 121.433 121.223 -0.086 0.000 2.353 41 L HA -0.036 4.304 4.340 -0.000 0.000 0.220 41 L C 0.225 177.053 176.870 -0.070 0.000 1.133 41 L CA 1.290 56.090 54.840 -0.067 0.000 0.798 41 L CB -0.590 41.437 42.059 -0.055 0.000 0.922 41 L HN 0.028 nan 8.230 nan 0.000 0.445 42 L N -1.574 119.601 121.223 -0.079 0.000 2.346 42 L HA 0.371 4.711 4.340 -0.000 0.000 0.276 42 L C 0.648 177.477 176.870 -0.068 0.000 1.006 42 L CA -0.187 54.599 54.840 -0.089 0.000 0.817 42 L CB 1.660 43.646 42.059 -0.122 0.000 1.272 42 L HN -0.004 nan 8.230 nan 0.000 0.421 43 S N -0.493 115.171 115.700 -0.060 0.000 2.608 43 S HA 0.167 4.637 4.470 -0.000 0.000 0.261 43 S C 0.479 175.059 174.600 -0.034 0.000 1.314 43 S CA -0.136 58.039 58.200 -0.041 0.000 0.992 43 S CB 0.584 63.764 63.200 -0.034 0.000 0.935 43 S HN 0.689 nan 8.310 nan 0.000 0.564 44 D N -0.607 119.781 120.400 -0.020 0.000 2.336 44 D HA 0.072 4.712 4.640 -0.000 0.000 0.229 44 D C 1.003 177.303 176.300 -0.000 0.000 1.061 44 D CA 0.200 54.196 54.000 -0.008 0.000 0.875 44 D CB -0.127 40.672 40.800 -0.002 0.000 0.904 44 D HN 0.588 nan 8.370 nan 0.000 0.525 45 K N 0.148 120.544 120.400 -0.006 0.000 2.365 45 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 45 K C 0.120 176.726 176.600 0.010 0.000 1.042 45 K CA 0.098 56.386 56.287 0.001 0.000 0.987 45 K CB 0.522 33.020 32.500 -0.004 0.000 0.779 45 K HN 0.108 nan 8.250 nan 0.000 0.484 46 V N 2.408 122.323 119.914 0.001 0.000 2.521 46 V HA -0.043 4.077 4.120 -0.000 0.000 0.286 46 V C 0.608 176.752 176.094 0.083 0.000 1.034 46 V CA -0.245 62.067 62.300 0.019 0.000 1.045 46 V CB 1.231 33.013 31.823 -0.068 0.000 0.974 46 V HN 0.193 nan 8.190 nan 0.000 0.480 47 S N 4.729 120.512 115.700 0.138 0.000 2.784 47 S HA -0.023 4.447 4.470 -0.000 0.000 0.322 47 S C 1.294 175.984 174.600 0.151 0.000 1.234 47 S CA 0.098 58.376 58.200 0.129 0.000 1.064 47 S CB -0.051 63.215 63.200 0.110 0.000 0.787 47 S HN 0.704 nan 8.310 nan 0.000 0.506 48 R N 3.197 123.748 120.500 0.085 0.000 2.297 48 R HA 0.084 4.424 4.340 -0.000 0.000 0.197 48 R C 1.740 178.064 176.300 0.040 0.000 0.943 48 R CA 0.633 56.778 56.100 0.075 0.000 1.038 48 R CB 0.142 30.473 30.300 0.052 0.000 0.957 48 R HN 0.700 nan 8.270 nan 0.000 0.484 49 E N 0.354 120.564 120.200 0.017 0.000 2.122 49 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 49 E C 1.468 178.020 176.600 -0.079 0.000 0.977 49 E CA 0.588 56.976 56.400 -0.020 0.000 0.820 49 E CB 0.177 29.866 29.700 -0.017 0.000 0.770 49 E HN 0.065 nan 8.360 nan 0.000 0.462 50 L N -0.476 120.667 121.223 -0.134 0.000 2.249 50 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 50 L C 0.004 176.555 176.870 -0.532 0.000 1.090 50 L CA 1.204 55.821 54.840 -0.371 0.000 0.802 50 L CB 0.385 42.148 42.059 -0.494 0.000 0.947 50 L HN 0.001 nan 8.230 nan 0.000 0.453 51 Y N 1.498 121.783 120.300 -0.024 0.000 2.747 51 Y HA 0.431 4.981 4.550 -0.000 0.000 0.362 51 Y C -2.203 173.691 175.900 -0.009 0.000 1.026 51 Y CA -3.283 54.808 58.100 -0.015 0.000 1.135 51 Y CB -0.311 38.141 38.460 -0.012 0.000 1.175 51 Y HN 0.072 nan 8.280 nan 0.000 0.643 52 P HA -0.011 nan 4.420 nan 0.000 0.268 52 P C -0.143 177.190 177.300 0.055 0.000 1.208 52 P CA 0.206 63.338 63.100 0.054 0.000 0.777 52 P CB 1.806 33.517 31.700 0.018 0.000 0.875 53 V N 3.556 123.484 119.914 0.023 0.000 2.383 53 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 53 V C 0.772 176.807 176.094 -0.098 0.000 1.036 53 V CA -0.415 61.865 62.300 -0.034 0.000 0.889 53 V CB 1.250 33.039 31.823 -0.057 0.000 0.985 53 V HN 0.447 nan 8.190 nan 0.000 0.459 54 V N 2.220 122.068 119.914 -0.110 0.000 2.919 54 V HA 0.704 4.824 4.120 -0.000 0.000 0.316 54 V C -0.850 175.127 176.094 -0.194 0.000 1.077 54 V CA -0.854 61.392 62.300 -0.090 0.000 0.977 54 V CB 1.937 33.763 31.823 0.005 0.000 1.039 54 V HN 0.869 nan 8.190 nan 0.000 0.441 55 H N 2.723 121.900 119.070 0.178 0.000 2.539 55 H HA 0.788 5.344 4.556 -0.000 0.000 0.332 55 H C -0.743 174.704 175.328 0.199 0.000 1.031 55 H CA -0.381 55.790 56.048 0.205 0.000 1.206 55 H CB 1.616 31.459 29.762 0.135 0.000 1.446 55 H HN 0.707 nan 8.280 nan 0.000 0.496 56 I N 3.073 123.862 120.570 0.367 0.000 2.468 56 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 56 I C 0.781 177.059 176.117 0.268 0.000 1.039 56 I CA -0.328 61.106 61.300 0.222 0.000 1.074 56 I CB 1.590 39.612 38.000 0.037 0.000 1.228 56 I HN 0.927 nan 8.210 nan 0.000 0.436 57 G N 5.326 114.226 108.800 0.167 0.000 2.528 57 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.262 57 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.262 57 G C 0.048 175.034 174.900 0.143 0.000 1.200 57 G CA 0.428 45.612 45.100 0.141 0.000 0.951 57 G HN 0.676 nan 8.290 nan 0.000 0.566 58 D N 1.953 122.427 120.400 0.122 0.000 2.491 58 D HA 0.411 5.051 4.640 -0.000 0.000 0.228 58 D C 0.403 176.754 176.300 0.086 0.000 1.183 58 D CA 0.271 54.326 54.000 0.091 0.000 0.827 58 D CB -0.044 40.787 40.800 0.052 0.000 0.989 58 D HN 0.466 nan 8.370 nan 0.000 0.494 59 E N -0.805 119.473 120.200 0.130 0.000 2.312 59 E HA 0.487 4.837 4.350 -0.000 0.000 0.267 59 E C -0.790 175.800 176.600 -0.017 0.000 0.894 59 E CA -0.879 55.515 56.400 -0.010 0.000 0.773 59 E CB 1.935 31.547 29.700 -0.147 0.000 1.241 59 E HN -0.152 nan 8.360 nan 0.000 0.432 60 S N 1.105 116.672 115.700 -0.222 0.000 2.541 60 S HA 0.498 4.968 4.470 -0.000 0.000 0.283 60 S C -1.342 172.985 174.600 -0.456 0.000 1.196 60 S CA -0.653 57.402 58.200 -0.242 0.000 1.062 60 S CB 0.417 63.515 63.200 -0.170 0.000 1.009 60 S HN 0.297 nan 8.310 nan 0.000 0.502 61 W N 1.523 122.739 121.300 -0.139 0.000 2.936 61 W HA 0.546 5.206 4.660 -0.000 0.000 0.338 61 W C -0.066 176.407 176.519 -0.078 0.000 1.121 61 W CA -0.897 56.401 57.345 -0.078 0.000 1.209 61 W CB 0.896 30.324 29.460 -0.053 0.000 1.420 61 W HN 0.212 nan 8.180 nan 0.000 0.516 62 R N 2.348 122.962 120.500 0.191 0.000 2.346 62 R HA 0.481 4.821 4.340 -0.000 0.000 0.311 62 R C -0.431 175.968 176.300 0.166 0.000 0.983 62 R CA -0.925 55.252 56.100 0.128 0.000 0.880 62 R CB 1.496 31.834 30.300 0.063 0.000 1.100 62 R HN 0.555 nan 8.270 nan 0.000 0.453 63 M N 3.923 123.615 119.600 0.153 0.000 2.156 63 M HA 0.206 4.686 4.480 -0.000 0.000 0.345 63 M C 0.181 176.614 176.300 0.221 0.000 1.398 63 M CA -0.085 55.298 55.300 0.139 0.000 1.148 63 M CB 0.740 33.392 32.600 0.087 0.000 1.663 63 M HN 0.104 nan 8.290 nan 0.000 0.464 64 M N 3.360 123.076 119.600 0.194 0.000 3.436 64 M HA 0.106 4.586 4.480 -0.000 0.000 0.240 64 M C 1.165 177.577 176.300 0.186 0.000 1.469 64 M CA 0.236 55.693 55.300 0.261 0.000 1.622 64 M CB -1.337 31.358 32.600 0.159 0.000 1.098 64 M HN 0.631 nan 8.290 nan 0.000 0.568 65 T N 0.448 115.073 114.554 0.119 0.000 2.653 65 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 65 T C 1.724 176.367 174.700 -0.095 0.000 1.035 65 T CA 2.497 64.548 62.100 -0.081 0.000 1.154 65 T CB -0.334 68.367 68.868 -0.278 0.000 0.862 65 T HN 0.707 nan 8.240 nan 0.000 0.441 66 T N -0.291 114.238 114.554 -0.042 0.000 3.155 66 T HA -0.026 4.324 4.350 -0.000 0.000 0.264 66 T C 0.849 175.555 174.700 0.010 0.000 1.160 66 T CA 0.683 62.759 62.100 -0.039 0.000 1.075 66 T CB -0.102 68.790 68.868 0.039 0.000 0.921 66 T HN 0.255 nan 8.240 nan 0.000 0.533 67 D N 0.515 120.940 120.400 0.041 0.000 2.538 67 D HA 0.248 4.888 4.640 -0.000 0.000 0.231 67 D C 0.309 176.621 176.300 0.019 0.000 1.229 67 D CA -0.236 53.793 54.000 0.049 0.000 0.828 67 D CB 0.193 41.050 40.800 0.095 0.000 1.035 67 D HN 0.467 nan 8.370 nan 0.000 0.495 68 M N 1.414 121.004 119.600 -0.017 0.000 2.246 68 M HA 0.161 4.641 4.480 -0.000 0.000 0.327 68 M C -0.509 175.773 176.300 -0.030 0.000 1.090 68 M CA 0.685 55.963 55.300 -0.036 0.000 1.087 68 M CB 0.444 33.030 32.600 -0.024 0.000 1.587 68 M HN 0.062 nan 8.290 nan 0.000 0.444 69 A N 3.182 125.958 122.820 -0.072 0.000 2.612 69 A HA 0.533 4.853 4.320 -0.000 0.000 0.293 69 A C -1.207 176.316 177.584 -0.102 0.000 1.075 69 A CA -0.667 51.334 52.037 -0.060 0.000 0.680 69 A CB 1.666 20.651 19.000 -0.025 0.000 1.279 69 A HN 0.676 nan 8.150 nan 0.000 0.411 70 S N 0.273 115.934 115.700 -0.065 0.000 2.430 70 S HA 0.565 5.035 4.470 -0.000 0.000 0.289 70 S C -0.671 173.880 174.600 -0.081 0.000 1.143 70 S CA -0.275 57.881 58.200 -0.073 0.000 1.067 70 S CB 0.049 63.225 63.200 -0.039 0.000 0.964 70 S HN 0.889 nan 8.310 nan 0.000 0.485 71 V N 8.366 128.200 119.914 -0.133 0.000 2.555 71 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 71 V C -2.083 173.970 176.094 -0.068 0.000 1.038 71 V CA -2.046 60.188 62.300 -0.110 0.000 0.887 71 V CB 2.098 33.744 31.823 -0.295 0.000 0.991 71 V HN 0.727 nan 8.190 nan 0.000 0.434 72 P HA 0.077 nan 4.420 nan 0.000 0.271 72 P C 1.056 178.345 177.300 -0.020 0.000 1.216 72 P CA 0.079 63.171 63.100 -0.014 0.000 0.771 72 P CB 1.288 32.991 31.700 0.004 0.000 0.864 73 V N 1.345 121.238 119.914 -0.036 0.000 2.568 73 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 73 V C 2.022 178.094 176.094 -0.035 0.000 1.072 73 V CA 2.298 64.569 62.300 -0.048 0.000 1.084 73 V CB -2.223 29.567 31.823 -0.056 0.000 0.676 73 V HN 0.614 nan 8.190 nan 0.000 0.469 74 S N -0.273 115.413 115.700 -0.024 0.000 2.507 74 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 74 S C 1.522 176.107 174.600 -0.026 0.000 0.988 74 S CA 1.108 59.293 58.200 -0.025 0.000 0.944 74 S CB -0.043 63.143 63.200 -0.023 0.000 0.762 74 S HN 0.518 nan 8.310 nan 0.000 0.526 75 V N 0.899 120.808 119.914 -0.009 0.000 3.660 75 V HA 0.353 4.473 4.120 -0.000 0.000 0.276 75 V C 0.669 176.819 176.094 0.092 0.000 1.317 75 V CA -0.030 62.256 62.300 -0.023 0.000 1.097 75 V CB -0.384 31.424 31.823 -0.026 0.000 0.863 75 V HN 0.483 nan 8.190 nan 0.000 0.438 76 I N 1.792 122.428 120.570 0.109 0.000 2.421 76 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 76 I C 1.376 177.513 176.117 0.033 0.000 1.089 76 I CA 0.306 61.703 61.300 0.161 0.000 1.354 76 I CB 0.536 38.497 38.000 -0.066 0.000 1.413 76 I HN 0.245 nan 8.210 nan 0.000 0.513 77 G N 6.413 115.261 108.800 0.080 0.000 2.735 77 G HA2 0.161 4.121 3.960 -0.000 0.000 0.192 77 G HA3 0.161 4.121 3.960 -0.000 0.000 0.192 77 G C 0.054 175.016 174.900 0.104 0.000 1.547 77 G CA -0.433 44.700 45.100 0.054 0.000 1.080 77 G HN 0.539 nan 8.290 nan 0.000 0.569 78 E N 0.945 121.195 120.200 0.083 0.000 2.392 78 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 78 E C -0.030 176.641 176.600 0.119 0.000 1.024 78 E CA -0.020 56.435 56.400 0.091 0.000 0.903 78 E CB 1.341 31.058 29.700 0.029 0.000 0.963 78 E HN 0.516 nan 8.360 nan 0.000 0.432 79 E N 1.800 122.057 120.200 0.096 0.000 2.324 79 E HA 0.076 4.426 4.350 -0.000 0.000 0.271 79 E C 0.032 176.539 176.600 -0.155 0.000 1.028 79 E CA -0.215 56.106 56.400 -0.132 0.000 0.890 79 E CB 0.783 30.423 29.700 -0.099 0.000 1.004 79 E HN 0.203 nan 8.360 nan 0.000 0.431 80 V N 3.486 123.252 119.914 -0.247 0.000 3.212 80 V HA 0.353 4.473 4.120 -0.000 0.000 0.244 80 V C 0.270 176.269 176.094 -0.158 0.000 1.151 80 V CA 0.930 63.123 62.300 -0.179 0.000 1.119 80 V CB 0.485 32.180 31.823 -0.214 0.000 0.838 80 V HN 0.757 nan 8.190 nan 0.000 0.470 81 A N -0.731 121.966 122.820 -0.204 0.000 2.566 81 A HA 0.632 4.952 4.320 -0.000 0.000 0.290 81 A C -2.206 175.294 177.584 -0.141 0.000 1.071 81 A CA -0.354 51.605 52.037 -0.130 0.000 0.658 81 A CB 1.557 20.497 19.000 -0.101 0.000 1.285 81 A HN 0.035 nan 8.150 nan 0.000 0.427 82 D N 0.964 121.333 120.400 -0.053 0.000 2.505 82 D HA 0.483 5.123 4.640 -0.000 0.000 0.250 82 D C -0.578 175.729 176.300 0.013 0.000 1.164 82 D CA -0.193 53.795 54.000 -0.019 0.000 0.870 82 D CB 1.195 42.006 40.800 0.018 0.000 1.160 82 D HN 0.384 nan 8.370 nan 0.000 0.549 83 L N 2.952 124.148 121.223 -0.045 0.000 2.912 83 L HA 0.142 4.482 4.340 -0.000 0.000 0.240 83 L C 1.824 178.496 176.870 -0.330 0.000 1.262 83 L CA -0.212 54.488 54.840 -0.232 0.000 1.058 83 L CB 0.107 42.052 42.059 -0.190 0.000 1.383 83 L HN 0.223 nan 8.230 nan 0.000 0.512 84 S N -0.108 115.513 115.700 -0.132 0.000 2.387 84 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 84 S C 1.954 176.390 174.600 -0.273 0.000 1.035 84 S CA 1.585 59.676 58.200 -0.181 0.000 1.014 84 S CB -0.328 62.899 63.200 0.044 0.000 0.836 84 S HN 0.667 nan 8.310 nan 0.000 0.466 85 H N -0.112 118.881 119.070 -0.128 0.000 2.545 85 H HA 0.155 4.711 4.556 -0.000 0.000 0.282 85 H C 1.023 176.273 175.328 -0.130 0.000 1.020 85 H CA 0.622 56.606 56.048 -0.106 0.000 1.243 85 H CB -0.120 29.610 29.762 -0.053 0.000 1.377 85 H HN 0.157 nan 8.280 nan 0.000 0.581 86 R N 1.229 121.416 120.500 -0.522 0.000 2.427 86 R HA 0.060 4.400 4.340 -0.000 0.000 0.262 86 R C 1.741 177.817 176.300 -0.374 0.000 0.943 86 R CA 0.184 56.070 56.100 -0.358 0.000 1.081 86 R CB -0.023 30.060 30.300 -0.361 0.000 1.166 86 R HN 0.593 nan 8.270 nan 0.000 0.534 87 E N 1.417 121.291 120.200 -0.544 0.000 2.108 87 E HA -0.260 4.090 4.350 -0.000 0.000 0.203 87 E C 1.395 177.821 176.600 -0.290 0.000 1.022 87 E CA 1.493 57.468 56.400 -0.707 0.000 0.823 87 E CB 0.033 29.352 29.700 -0.635 0.000 0.744 87 E HN 0.298 nan 8.360 nan 0.000 0.456 88 N N 0.050 118.650 118.700 -0.167 0.000 2.084 88 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 88 N C 1.416 176.899 175.510 -0.046 0.000 1.030 88 N CA 1.549 54.558 53.050 -0.068 0.000 0.849 88 N CB -0.123 38.340 38.487 -0.041 0.000 1.012 88 N HN 0.270 nan 8.380 nan 0.000 0.423 89 D N 0.892 121.255 120.400 -0.062 0.000 2.144 89 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 89 D C 2.061 178.344 176.300 -0.028 0.000 0.978 89 D CA 0.516 54.494 54.000 -0.036 0.000 0.833 89 D CB -0.093 40.687 40.800 -0.033 0.000 0.961 89 D HN 0.364 nan 8.370 nan 0.000 0.470 90 I N 0.783 121.328 120.570 -0.042 0.000 2.252 90 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 90 I C 2.481 178.641 176.117 0.071 0.000 1.102 90 I CA 0.850 62.163 61.300 0.023 0.000 1.385 90 I CB -0.127 37.915 38.000 0.069 0.000 1.064 90 I HN -0.087 nan 8.210 nan 0.000 0.414 91 K N 1.239 121.686 120.400 0.078 0.000 2.057 91 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 91 K C 1.945 178.593 176.600 0.081 0.000 1.049 91 K CA 1.496 57.851 56.287 0.114 0.000 0.931 91 K CB -0.067 32.499 32.500 0.109 0.000 0.714 91 K HN 0.307 nan 8.250 nan 0.000 0.440 92 N N 0.100 118.826 118.700 0.043 0.000 2.166 92 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 92 N C 1.741 177.249 175.510 -0.004 0.000 1.019 92 N CA 1.151 54.219 53.050 0.029 0.000 0.856 92 N CB -0.075 38.420 38.487 0.013 0.000 0.993 92 N HN 0.287 nan 8.380 nan 0.000 0.426 93 A N 1.513 124.315 122.820 -0.030 0.000 1.877 93 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 93 A C 2.217 179.720 177.584 -0.136 0.000 1.186 93 A CA 0.889 52.867 52.037 -0.098 0.000 0.620 93 A CB -0.551 18.389 19.000 -0.101 0.000 0.822 93 A HN 0.162 nan 8.150 nan 0.000 0.443 94 I N -0.030 120.502 120.570 -0.064 0.000 2.202 94 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 94 I C 2.029 178.123 176.117 -0.038 0.000 1.091 94 I CA 1.167 62.430 61.300 -0.062 0.000 1.368 94 I CB -0.429 37.628 38.000 0.096 0.000 1.058 94 I HN 0.273 nan 8.210 nan 0.000 0.410 95 N N 0.707 119.449 118.700 0.071 0.000 2.244 95 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 95 N C 1.750 177.275 175.510 0.025 0.000 1.016 95 N CA 1.044 54.185 53.050 0.153 0.000 0.866 95 N CB -0.319 38.312 38.487 0.241 0.000 0.980 95 N HN 0.229 nan 8.380 nan 0.000 0.430 96 L N 0.620 121.813 121.223 -0.051 0.000 2.072 96 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 96 L C 2.190 178.939 176.870 -0.202 0.000 1.079 96 L CA 1.321 56.110 54.840 -0.085 0.000 0.752 96 L CB -0.526 41.476 42.059 -0.096 0.000 0.906 96 L HN 0.105 nan 8.230 nan 0.000 0.436 97 M N -1.885 117.504 119.600 -0.351 0.000 2.159 97 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 97 M C 1.736 177.643 176.300 -0.656 0.000 1.063 97 M CA 1.924 56.906 55.300 -0.531 0.000 1.110 97 M CB -0.087 32.084 32.600 -0.715 0.000 1.374 97 M HN 0.263 nan 8.290 nan 0.000 0.411 98 F N -1.554 118.070 119.950 -0.544 0.000 2.188 98 F HA 0.026 4.553 4.527 -0.000 0.000 0.289 98 F C 1.252 176.493 175.800 -0.932 0.000 1.082 98 F CA 1.133 58.538 58.000 -0.992 0.000 1.282 98 F CB -0.749 37.229 39.000 -1.704 0.000 1.060 98 F HN 0.196 nan 8.300 nan 0.000 0.493 99 W N -0.282 121.124 121.300 0.176 0.000 3.239 99 W HA 0.437 5.097 4.660 -0.000 0.000 0.348 99 W C 1.557 178.104 176.519 0.047 0.000 1.183 99 W CA 0.112 57.515 57.345 0.097 0.000 1.819 99 W CB -0.445 29.066 29.460 0.085 0.000 1.091 99 W HN 0.142 nan 8.180 nan 0.000 0.629 100 G N 3.050 111.906 108.800 0.092 0.000 2.380 100 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.298 100 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.298 100 G C 0.665 175.616 174.900 0.084 0.000 0.989 100 G CA 0.548 45.681 45.100 0.055 0.000 0.836 100 G HN 0.579 nan 8.290 nan 0.000 0.511 101 I N 0.000 120.644 120.570 0.123 0.000 2.984 101 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 101 I CA 0.000 61.366 61.300 0.110 0.000 1.566 101 I CB 0.000 38.062 38.000 0.103 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494