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 2d7h_1_D DATA FIRST_RESID 2 DATA SEQUENCE PVAHVALPVP LPRTFDYLLP EGMTVKAGCR VRVPFGXQQE RIGIVVSVSD DATA SEQUENCE ASELPLNELK AVVEVLDSEP VFTHSVWRLL LWAADYYHHP IGDVLFHALP DATA SEQUENCE ILL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.263 177.300 -0.062 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 3 V N -1.248 118.604 119.914 -0.103 0.000 2.680 3 V HA 0.995 5.118 4.120 0.004 0.000 0.309 3 V C 0.014 175.908 176.094 -0.334 0.000 1.052 3 V CA -0.734 61.478 62.300 -0.147 0.000 0.908 3 V CB 2.043 33.819 31.823 -0.077 0.000 1.001 3 V HN 0.537 nan 8.190 nan 0.000 0.431 4 A N 3.646 126.316 122.820 -0.250 0.000 2.301 4 A HA 0.687 5.010 4.320 0.004 0.000 0.298 4 A C -0.236 177.205 177.584 -0.239 0.000 1.185 4 A CA -0.514 51.361 52.037 -0.270 0.000 0.830 4 A CB 0.083 19.013 19.000 -0.116 0.000 1.112 4 A HN 1.002 nan 8.150 nan 0.000 0.508 5 H N 2.578 121.652 119.070 0.007 0.000 2.787 5 H HA 0.336 4.894 4.556 0.004 0.000 0.275 5 H C -0.527 174.807 175.328 0.010 0.000 1.183 5 H CA -0.336 55.719 56.048 0.011 0.000 1.290 5 H CB 0.327 30.098 29.762 0.016 0.000 1.438 5 H HN 0.291 nan 8.280 nan 0.000 0.487 6 V N 2.251 122.224 119.914 0.099 0.000 2.481 6 V HA 0.467 4.590 4.120 0.004 0.000 0.286 6 V C 0.673 176.798 176.094 0.051 0.000 1.042 6 V CA -0.874 61.459 62.300 0.055 0.000 0.928 6 V CB 1.424 33.262 31.823 0.026 0.000 0.986 6 V HN 0.824 nan 8.190 nan 0.000 0.462 7 A N 6.241 129.084 122.820 0.038 0.000 2.276 7 A HA 0.829 5.151 4.320 0.004 0.000 0.316 7 A C -0.730 176.863 177.584 0.014 0.000 1.229 7 A CA -0.422 51.632 52.037 0.029 0.000 0.851 7 A CB 0.335 19.352 19.000 0.028 0.000 1.165 7 A HN 0.785 nan 8.150 nan 0.000 0.513 8 L N 3.679 124.906 121.223 0.007 0.000 2.342 8 L HA 0.514 4.857 4.340 0.004 0.000 0.271 8 L C -1.836 175.030 176.870 -0.006 0.000 1.008 8 L CA -1.810 53.029 54.840 -0.002 0.000 0.818 8 L CB 2.225 44.278 42.059 -0.009 0.000 1.296 8 L HN 0.579 nan 8.230 nan 0.000 0.427 9 P HA 0.096 nan 4.420 nan 0.000 0.260 9 P C -0.555 176.736 177.300 -0.015 0.000 1.651 9 P CA 0.005 63.100 63.100 -0.008 0.000 1.139 9 P CB 0.941 32.636 31.700 -0.008 0.000 1.756 10 V N 5.448 125.350 119.914 -0.021 0.000 2.686 10 V HA 0.334 4.457 4.120 0.004 0.000 0.295 10 V C -1.944 174.130 176.094 -0.034 0.000 1.057 10 V CA -2.047 60.233 62.300 -0.033 0.000 1.012 10 V CB 0.452 32.245 31.823 -0.050 0.000 1.006 10 V HN 0.352 nan 8.190 nan 0.000 0.477 11 P HA -0.002 nan 4.420 nan 0.000 0.266 11 P C 0.673 177.944 177.300 -0.048 0.000 1.186 11 P CA 0.074 63.151 63.100 -0.039 0.000 0.767 11 P CB 0.265 31.945 31.700 -0.035 0.000 0.820 12 L N 4.553 125.740 121.223 -0.061 0.000 2.434 12 L HA -0.188 4.154 4.340 0.004 0.000 0.244 12 L C -1.499 175.327 176.870 -0.073 0.000 1.169 12 L CA 2.233 57.021 54.840 -0.086 0.000 0.804 12 L CB -2.856 39.150 42.059 -0.090 0.000 1.020 12 L HN 0.467 nan 8.230 nan 0.000 0.414 13 P HA 0.185 nan 4.420 nan 0.000 0.294 13 P C -1.011 176.276 177.300 -0.023 0.000 1.389 13 P CA -0.536 62.545 63.100 -0.033 0.000 0.875 13 P CB 0.906 32.591 31.700 -0.025 0.000 1.018 14 R N 2.894 123.380 120.500 -0.025 0.000 2.413 14 R HA 0.251 4.594 4.340 0.004 0.000 0.333 14 R C -0.593 175.673 176.300 -0.057 0.000 1.074 14 R CA 0.595 56.654 56.100 -0.069 0.000 0.982 14 R CB -0.859 29.402 30.300 -0.065 0.000 0.981 14 R HN 0.381 nan 8.270 nan 0.000 0.452 15 T N 3.448 117.952 114.554 -0.083 0.000 2.942 15 T HA 0.613 4.965 4.350 0.004 0.000 0.289 15 T C -1.064 173.558 174.700 -0.130 0.000 1.044 15 T CA -0.456 61.663 62.100 0.031 0.000 1.023 15 T CB 0.542 69.475 68.868 0.108 0.000 1.123 15 T HN 0.325 nan 8.240 nan 0.000 0.512 16 F N 2.049 122.056 119.950 0.095 0.000 2.436 16 F HA 0.434 4.963 4.527 0.003 0.000 0.340 16 F C 0.224 175.991 175.800 -0.055 0.000 1.113 16 F CA -1.046 56.967 58.000 0.021 0.000 1.022 16 F CB 1.274 40.340 39.000 0.109 0.000 1.128 16 F HN 0.369 nan 8.300 nan 0.000 0.466 17 D N 2.879 123.245 120.400 -0.057 0.000 2.249 17 D HA 0.290 4.932 4.640 0.004 0.000 0.246 17 D C -0.973 175.143 176.300 -0.307 0.000 1.114 17 D CA 0.073 54.023 54.000 -0.082 0.000 0.854 17 D CB 0.838 41.611 40.800 -0.045 0.000 1.132 17 D HN 0.339 nan 8.370 nan 0.000 0.461 18 Y N 0.327 120.701 120.300 0.124 0.000 2.499 18 Y HA 0.363 4.915 4.550 0.004 0.000 0.347 18 Y C 0.106 176.052 175.900 0.076 0.000 0.987 18 Y CA -1.127 57.035 58.100 0.103 0.000 1.044 18 Y CB 1.897 40.419 38.460 0.104 0.000 1.245 18 Y HN 0.195 nan 8.280 nan 0.000 0.461 19 L N 3.302 124.656 121.223 0.218 0.000 2.371 19 L HA 0.357 4.699 4.340 0.004 0.000 0.272 19 L C -1.114 175.833 176.870 0.128 0.000 1.124 19 L CA -0.825 54.096 54.840 0.135 0.000 0.816 19 L CB 0.532 42.651 42.059 0.099 0.000 1.129 19 L HN 0.522 nan 8.230 nan 0.000 0.448 20 L N 7.400 128.679 121.223 0.093 0.000 2.270 20 L HA 0.445 4.787 4.340 0.004 0.000 0.286 20 L C -1.996 174.906 176.870 0.054 0.000 1.059 20 L CA -1.846 53.037 54.840 0.072 0.000 0.839 20 L CB 0.366 42.462 42.059 0.063 0.000 1.221 20 L HN 0.447 nan 8.230 nan 0.000 0.431 21 P HA -0.119 nan 4.420 nan 0.000 0.264 21 P C -0.341 176.976 177.300 0.030 0.000 1.173 21 P CA 0.134 63.257 63.100 0.037 0.000 0.761 21 P CB 0.342 32.061 31.700 0.031 0.000 0.794 22 E N 2.288 122.504 120.200 0.026 0.000 2.585 22 E HA 0.090 4.442 4.350 0.004 0.000 0.252 22 E C 1.058 177.668 176.600 0.018 0.000 0.981 22 E CA 0.886 57.299 56.400 0.021 0.000 0.943 22 E CB -0.779 28.932 29.700 0.019 0.000 0.923 22 E HN 0.767 nan 8.360 nan 0.000 0.486 23 G N 3.917 112.727 108.800 0.016 0.000 2.157 23 G HA2 -0.297 3.665 3.960 0.004 0.000 0.239 23 G HA3 -0.297 3.665 3.960 0.004 0.000 0.239 23 G C 0.066 174.974 174.900 0.012 0.000 0.982 23 G CA 0.253 45.361 45.100 0.013 0.000 0.650 23 G HN 0.558 nan 8.290 nan 0.000 0.527 24 M N 1.275 120.885 119.600 0.016 0.000 2.300 24 M HA 0.668 5.150 4.480 0.004 0.000 0.348 24 M C -0.569 175.741 176.300 0.017 0.000 1.151 24 M CA -0.230 55.079 55.300 0.016 0.000 1.046 24 M CB 1.864 34.475 32.600 0.020 0.000 1.647 24 M HN 0.104 nan 8.290 nan 0.000 0.451 25 T N 4.546 119.107 114.554 0.012 0.000 2.916 25 T HA 0.718 5.070 4.350 0.004 0.000 0.298 25 T C -1.402 173.302 174.700 0.007 0.000 1.031 25 T CA -0.570 61.537 62.100 0.012 0.000 0.993 25 T CB 1.163 70.036 68.868 0.007 0.000 1.045 25 T HN 0.649 nan 8.240 nan 0.000 0.454 26 V N 1.812 121.732 119.914 0.010 0.000 3.130 26 V HA 0.830 4.953 4.120 0.004 0.000 0.310 26 V C -0.910 175.181 176.094 -0.005 0.000 1.158 26 V CA -1.110 61.191 62.300 0.003 0.000 1.029 26 V CB 2.103 33.934 31.823 0.014 0.000 1.057 26 V HN 0.916 nan 8.190 nan 0.000 0.436 27 K N 1.494 121.877 120.400 -0.028 0.000 2.340 27 K HA 0.854 5.176 4.320 0.004 0.000 0.244 27 K C 0.012 176.552 176.600 -0.100 0.000 0.973 27 K CA -0.297 55.957 56.287 -0.055 0.000 0.828 27 K CB 2.203 34.662 32.500 -0.068 0.000 1.226 27 K HN 1.416 nan 8.250 nan 0.000 0.437 28 A N 0.841 123.573 122.820 -0.148 0.000 2.555 28 A HA 0.372 4.694 4.320 0.004 0.000 0.233 28 A C 1.052 178.313 177.584 -0.538 0.000 1.060 28 A CA 1.151 53.018 52.037 -0.284 0.000 0.759 28 A CB -0.756 18.053 19.000 -0.319 0.000 0.995 28 A HN 1.183 nan 8.150 nan 0.000 0.506 29 G N -0.061 108.356 108.800 -0.638 0.000 2.157 29 G HA2 -0.219 3.743 3.960 0.004 0.000 0.248 29 G HA3 -0.219 3.743 3.960 0.004 0.000 0.248 29 G C 0.191 175.027 174.900 -0.107 0.000 0.979 29 G CA 0.214 45.028 45.100 -0.476 0.000 0.650 29 G HN 1.246 nan 8.290 nan 0.000 0.529 30 C N 0.678 119.931 119.300 -0.078 0.000 2.411 30 C HA 0.791 5.253 4.460 0.004 0.000 0.330 30 C C 0.914 175.916 174.990 0.020 0.000 1.224 30 C CA -1.136 57.862 59.018 -0.032 0.000 1.770 30 C CB 1.100 28.814 27.740 -0.044 0.000 2.297 30 C HN 0.562 nan 8.230 nan 0.000 0.507 31 R N 1.120 121.631 120.500 0.018 0.000 2.531 31 R HA 0.666 5.008 4.340 0.004 0.000 0.273 31 R C -0.300 176.016 176.300 0.026 0.000 1.070 31 R CA -0.191 55.939 56.100 0.050 0.000 1.112 31 R CB 0.718 31.046 30.300 0.047 0.000 1.049 31 R HN 0.722 nan 8.270 nan 0.000 0.508 32 V N -1.527 118.401 119.914 0.023 0.000 3.120 32 V HA 0.552 4.675 4.120 0.004 0.000 0.303 32 V C -0.867 175.190 176.094 -0.062 0.000 1.238 32 V CA -1.237 61.050 62.300 -0.021 0.000 1.008 32 V CB 2.269 34.076 31.823 -0.028 0.000 1.064 32 V HN 0.672 nan 8.190 nan 0.000 0.434 33 R N 1.449 121.900 120.500 -0.082 0.000 2.312 33 R HA 0.842 5.184 4.340 0.004 0.000 0.311 33 R C -0.501 175.690 176.300 -0.181 0.000 1.004 33 R CA -0.276 55.759 56.100 -0.108 0.000 0.902 33 R CB 1.830 32.089 30.300 -0.069 0.000 1.073 33 R HN 1.079 nan 8.270 nan 0.000 0.457 34 V N 0.868 120.629 119.914 -0.255 0.000 3.102 34 V HA 0.704 4.826 4.120 0.004 0.000 0.312 34 V C -2.781 173.210 176.094 -0.172 0.000 1.135 34 V CA -2.967 59.086 62.300 -0.412 0.000 1.022 34 V CB 2.264 33.398 31.823 -1.148 0.000 1.056 34 V HN 0.560 nan 8.190 nan 0.000 0.436 35 P HA 0.545 nan 4.420 nan 0.000 0.276 35 P C -1.493 175.976 177.300 0.281 0.000 1.244 35 P CA -0.030 63.140 63.100 0.117 0.000 0.801 35 P CB 0.379 32.167 31.700 0.145 0.000 1.006 36 F N 1.291 121.259 119.950 0.029 0.000 2.689 36 F HA 0.521 5.051 4.527 0.005 0.000 0.332 36 F C 0.280 176.089 175.800 0.016 0.000 1.209 36 F CA 0.322 58.336 58.000 0.023 0.000 1.028 36 F CB 0.957 39.928 39.000 -0.047 0.000 1.291 36 F HN 0.683 nan 8.300 nan 0.000 0.500 40 Q N 0.939 120.763 119.800 0.040 0.000 2.318 40 Q HA 0.417 4.759 4.340 0.004 0.000 0.222 40 Q C -0.640 175.405 176.000 0.076 0.000 1.003 40 Q CA -0.000 55.834 55.803 0.052 0.000 0.936 40 Q CB 1.034 29.809 28.738 0.061 0.000 1.204 40 Q HN 0.459 nan 8.270 nan 0.000 0.524 41 E N 0.429 120.654 120.200 0.042 0.000 2.281 41 E HA 0.651 5.004 4.350 0.004 0.000 0.257 41 E C -0.593 175.992 176.600 -0.025 0.000 0.971 41 E CA -0.705 55.705 56.400 0.017 0.000 0.839 41 E CB 2.475 32.167 29.700 -0.013 0.000 1.238 41 E HN 0.293 nan 8.360 nan 0.000 0.412 42 R N 0.640 121.087 120.500 -0.087 0.000 2.690 42 R HA 0.380 4.723 4.340 0.004 0.000 0.269 42 R C -1.683 174.514 176.300 -0.172 0.000 1.037 42 R CA -0.546 55.453 56.100 -0.169 0.000 0.877 42 R CB 1.088 31.203 30.300 -0.308 0.000 1.255 42 R HN 0.474 nan 8.270 nan 0.000 0.467 43 I N 1.942 122.411 120.570 -0.169 0.000 2.353 43 I HA 0.511 4.684 4.170 0.004 0.000 0.293 43 I C 0.551 176.634 176.117 -0.056 0.000 0.992 43 I CA -0.443 60.807 61.300 -0.083 0.000 1.268 43 I CB 1.841 39.832 38.000 -0.015 0.000 1.387 43 I HN 0.729 nan 8.210 nan 0.000 0.478 44 G N 6.176 115.020 108.800 0.074 0.000 2.658 44 G HA2 0.777 4.740 3.960 0.004 0.000 0.292 44 G HA3 0.777 4.740 3.960 0.004 0.000 0.292 44 G C -1.104 173.999 174.900 0.339 0.000 1.320 44 G CA -0.630 44.636 45.100 0.278 0.000 0.933 44 G HN 0.445 nan 8.290 nan 0.000 0.476 45 I N 0.913 121.718 120.570 0.391 0.000 2.378 45 I HA 0.231 4.403 4.170 0.004 0.000 0.291 45 I C -0.026 176.233 176.117 0.236 0.000 0.992 45 I CA -0.946 60.487 61.300 0.222 0.000 1.154 45 I CB 2.089 40.147 38.000 0.097 0.000 1.315 45 I HN 0.046 nan 8.210 nan 0.000 0.448 46 V N 7.457 127.476 119.914 0.174 0.000 2.485 46 V HA -0.018 4.104 4.120 0.004 0.000 0.287 46 V C 1.051 177.291 176.094 0.242 0.000 1.022 46 V CA 0.059 62.462 62.300 0.171 0.000 1.067 46 V CB 1.037 32.912 31.823 0.087 0.000 0.967 46 V HN 0.634 nan 8.190 nan 0.000 0.479 47 V N 3.490 123.587 119.914 0.305 0.000 2.825 47 V HA 0.109 4.231 4.120 0.004 0.000 0.246 47 V C 0.848 177.156 176.094 0.356 0.000 1.068 47 V CA 1.407 63.969 62.300 0.436 0.000 1.088 47 V CB 0.267 32.261 31.823 0.285 0.000 0.733 47 V HN 1.065 nan 8.190 nan 0.000 0.468 48 S N -1.790 114.040 115.700 0.217 0.000 2.645 48 S HA 0.508 4.980 4.470 0.004 0.000 0.268 48 S C -1.541 173.130 174.600 0.118 0.000 1.110 48 S CA -0.652 57.642 58.200 0.157 0.000 0.823 48 S CB 1.889 65.183 63.200 0.157 0.000 1.091 48 S HN -0.055 nan 8.310 nan 0.000 0.466 49 V N 2.632 122.600 119.914 0.090 0.000 2.409 49 V HA 0.740 4.862 4.120 0.004 0.000 0.290 49 V C 0.660 176.793 176.094 0.064 0.000 1.017 49 V CA 0.171 62.517 62.300 0.076 0.000 0.841 49 V CB 0.731 32.590 31.823 0.059 0.000 1.003 49 V HN 1.225 nan 8.190 nan 0.000 0.426 50 S N 2.416 118.153 115.700 0.062 0.000 2.638 50 S HA 0.443 4.915 4.470 0.004 0.000 0.256 50 S C 0.386 175.011 174.600 0.042 0.000 1.089 50 S CA 0.157 58.387 58.200 0.049 0.000 1.020 50 S CB 1.670 64.897 63.200 0.045 0.000 1.252 50 S HN 0.660 nan 8.310 nan 0.000 0.542 51 D N -0.081 120.340 120.400 0.035 0.000 2.539 51 D HA 0.469 5.111 4.640 0.004 0.000 0.232 51 D C -0.341 175.974 176.300 0.026 0.000 1.256 51 D CA 0.293 54.311 54.000 0.030 0.000 0.810 51 D CB 1.227 42.043 40.800 0.026 0.000 1.090 51 D HN 0.771 nan 8.370 nan 0.000 0.519 52 A N 0.162 122.998 122.820 0.026 0.000 2.599 52 A HA 0.548 4.870 4.320 0.004 0.000 0.294 52 A C -0.823 176.771 177.584 0.017 0.000 1.055 52 A CA -0.259 51.790 52.037 0.020 0.000 0.683 52 A CB 1.344 20.352 19.000 0.015 0.000 1.278 52 A HN 0.088 nan 8.150 nan 0.000 0.412 53 S N -0.277 115.429 115.700 0.010 0.000 2.745 53 S HA 0.651 5.124 4.470 0.004 0.000 0.306 53 S C 0.236 174.832 174.600 -0.007 0.000 1.137 53 S CA -0.027 58.174 58.200 0.001 0.000 0.900 53 S CB 1.679 64.877 63.200 -0.003 0.000 1.176 53 S HN 0.709 nan 8.310 nan 0.000 0.520 54 E N -0.287 119.902 120.200 -0.018 0.000 2.511 54 E HA 0.374 4.726 4.350 0.004 0.000 0.196 54 E C -0.494 176.093 176.600 -0.022 0.000 1.066 54 E CA 0.282 56.669 56.400 -0.022 0.000 0.871 54 E CB -0.415 29.266 29.700 -0.033 0.000 0.863 54 E HN 0.567 nan 8.360 nan 0.000 0.520 55 L N 0.149 121.360 121.223 -0.019 0.000 2.370 55 L HA 0.470 4.813 4.340 0.004 0.000 0.266 55 L C -2.261 174.605 176.870 -0.008 0.000 1.002 55 L CA -2.802 52.028 54.840 -0.016 0.000 0.818 55 L CB 1.921 43.966 42.059 -0.024 0.000 1.325 55 L HN -0.209 nan 8.230 nan 0.000 0.418 56 P HA -0.068 nan 4.420 nan 0.000 0.257 56 P C 0.979 178.282 177.300 0.005 0.000 1.153 56 P CA 0.275 63.376 63.100 0.001 0.000 0.762 56 P CB 0.257 31.957 31.700 0.001 0.000 0.743 57 L N 2.705 123.933 121.223 0.008 0.000 2.198 57 L HA -0.288 4.054 4.340 0.004 0.000 0.218 57 L C 1.346 178.227 176.870 0.019 0.000 1.084 57 L CA 2.495 57.344 54.840 0.014 0.000 0.779 57 L CB -1.281 40.787 42.059 0.014 0.000 0.890 57 L HN 0.535 nan 8.230 nan 0.000 0.439 58 N N -1.254 117.457 118.700 0.017 0.000 2.159 58 N HA -0.021 4.722 4.740 0.004 0.000 0.217 58 N C 1.463 176.986 175.510 0.022 0.000 1.223 58 N CA 0.061 53.124 53.050 0.022 0.000 0.896 58 N CB 0.134 38.633 38.487 0.020 0.000 1.064 58 N HN 0.355 nan 8.380 nan 0.000 0.518 59 E N 0.981 121.190 120.200 0.015 0.000 2.502 59 E HA 0.022 4.375 4.350 0.004 0.000 0.194 59 E C -0.385 176.223 176.600 0.013 0.000 1.062 59 E CA 0.132 56.539 56.400 0.012 0.000 0.867 59 E CB 0.118 29.820 29.700 0.005 0.000 0.888 59 E HN 0.486 nan 8.360 nan 0.000 0.510 60 L N -0.551 120.683 121.223 0.018 0.000 2.313 60 L HA 0.477 4.819 4.340 0.004 0.000 0.283 60 L C -0.448 176.462 176.870 0.066 0.000 1.013 60 L CA -1.188 53.663 54.840 0.018 0.000 0.816 60 L CB 1.300 43.347 42.059 -0.019 0.000 1.236 60 L HN -0.279 nan 8.230 nan 0.000 0.419 61 K N 1.799 122.257 120.400 0.098 0.000 2.586 61 K HA 0.270 4.592 4.320 0.004 0.000 0.280 61 K C 0.355 177.107 176.600 0.255 0.000 0.972 61 K CA 0.695 57.089 56.287 0.178 0.000 1.040 61 K CB 0.227 32.880 32.500 0.255 0.000 0.870 61 K HN 0.898 nan 8.250 nan 0.000 0.497 62 A N 2.579 125.507 122.820 0.180 0.000 2.271 62 A HA 0.328 4.651 4.320 0.004 0.000 0.288 62 A C 0.050 177.710 177.584 0.126 0.000 1.094 62 A CA -0.786 51.343 52.037 0.153 0.000 0.828 62 A CB 0.633 19.686 19.000 0.088 0.000 1.091 62 A HN 0.442 nan 8.150 nan 0.000 0.493 63 V N 0.711 120.671 119.914 0.077 0.000 3.185 63 V HA 0.126 4.249 4.120 0.004 0.000 0.305 63 V C 1.247 177.326 176.094 -0.026 0.000 1.090 63 V CA 0.222 62.504 62.300 -0.030 0.000 1.107 63 V CB 1.351 33.170 31.823 -0.005 0.000 1.061 63 V HN 0.688 nan 8.190 nan 0.000 0.480 64 V N 0.696 120.573 119.914 -0.061 0.000 2.908 64 V HA 0.273 4.396 4.120 0.004 0.000 0.240 64 V C 0.466 176.543 176.094 -0.028 0.000 1.117 64 V CA 0.754 63.032 62.300 -0.036 0.000 1.133 64 V CB 0.179 31.975 31.823 -0.044 0.000 0.857 64 V HN 0.962 nan 8.190 nan 0.000 0.478 65 E N -0.059 120.119 120.200 -0.037 0.000 2.388 65 E HA 0.400 4.752 4.350 0.004 0.000 0.280 65 E C -1.850 174.735 176.600 -0.025 0.000 1.019 65 E CA -0.456 55.929 56.400 -0.025 0.000 0.806 65 E CB 2.807 32.493 29.700 -0.023 0.000 1.246 65 E HN 0.034 nan 8.360 nan 0.000 0.443 66 V N 4.106 124.010 119.914 -0.017 0.000 2.370 66 V HA 0.403 4.526 4.120 0.004 0.000 0.283 66 V C 0.255 176.340 176.094 -0.016 0.000 1.023 66 V CA -0.338 61.953 62.300 -0.014 0.000 0.857 66 V CB 0.865 32.682 31.823 -0.010 0.000 0.985 66 V HN 0.811 nan 8.190 nan 0.000 0.443 67 L N 3.639 124.853 121.223 -0.015 0.000 2.591 67 L HA 0.450 4.793 4.340 0.004 0.000 0.228 67 L C -0.061 176.795 176.870 -0.023 0.000 1.133 67 L CA 0.259 55.089 54.840 -0.017 0.000 0.880 67 L CB -0.252 41.799 42.059 -0.012 0.000 1.033 67 L HN 0.660 nan 8.230 nan 0.000 0.450 68 D N -1.365 119.020 120.400 -0.025 0.000 2.896 68 D HA 0.224 4.867 4.640 0.004 0.000 0.241 68 D C 0.107 176.387 176.300 -0.033 0.000 1.188 68 D CA -0.218 53.761 54.000 -0.035 0.000 0.879 68 D CB 2.268 43.040 40.800 -0.047 0.000 1.553 68 D HN -0.282 nan 8.370 nan 0.000 0.515 69 S N 0.415 116.095 115.700 -0.034 0.000 2.503 69 S HA 0.010 4.482 4.470 0.004 0.000 0.215 69 S C 0.584 175.161 174.600 -0.038 0.000 1.003 69 S CA -0.014 58.168 58.200 -0.031 0.000 0.910 69 S CB 0.420 63.605 63.200 -0.025 0.000 0.790 69 S HN 0.542 nan 8.310 nan 0.000 0.514 70 E N 2.111 122.284 120.200 -0.045 0.000 2.227 70 E HA 0.377 4.730 4.350 0.004 0.000 0.268 70 E C -3.200 173.359 176.600 -0.068 0.000 0.907 70 E CA -2.726 53.642 56.400 -0.052 0.000 0.786 70 E CB 1.325 30.997 29.700 -0.046 0.000 1.191 70 E HN -0.077 nan 8.360 nan 0.000 0.411 71 P HA -0.044 nan 4.420 nan 0.000 0.271 71 P C 0.778 178.027 177.300 -0.086 0.000 1.233 71 P CA -0.227 62.812 63.100 -0.102 0.000 0.764 71 P CB 1.447 33.062 31.700 -0.142 0.000 0.825 72 V N 4.130 123.965 119.914 -0.131 0.000 3.330 72 V HA -0.067 4.056 4.120 0.004 0.000 0.273 72 V C 0.119 175.965 176.094 -0.414 0.000 1.179 72 V CA 1.314 63.452 62.300 -0.270 0.000 1.174 72 V CB -1.139 30.467 31.823 -0.361 0.000 0.794 72 V HN 0.343 nan 8.190 nan 0.000 0.527 73 F N -0.832 119.120 119.950 0.003 0.000 2.561 73 F HA 0.462 4.989 4.527 0.000 0.000 0.321 73 F C 0.793 176.637 175.800 0.073 0.000 1.065 73 F CA -0.789 57.262 58.000 0.084 0.000 0.934 73 F CB 1.518 40.669 39.000 0.251 0.000 1.215 73 F HN -0.335 nan 8.300 nan 0.000 0.471 74 T N 0.098 114.841 114.554 0.315 0.000 2.856 74 T HA -0.041 4.311 4.350 0.004 0.000 0.306 74 T C 1.035 175.902 174.700 0.279 0.000 1.062 74 T CA 0.183 62.421 62.100 0.229 0.000 1.083 74 T CB 0.446 69.432 68.868 0.196 0.000 0.984 74 T HN 0.689 nan 8.240 nan 0.000 0.542 75 H N 1.687 120.833 119.070 0.125 0.000 2.387 75 H HA -0.112 4.446 4.556 0.003 0.000 0.299 75 H C 2.213 177.656 175.328 0.190 0.000 1.099 75 H CA 2.448 58.572 56.048 0.127 0.000 1.315 75 H CB -0.088 29.715 29.762 0.068 0.000 1.380 75 H HN 0.546 nan 8.280 nan 0.000 0.513 76 S N -0.985 114.816 115.700 0.168 0.000 2.348 76 S HA -0.089 4.383 4.470 0.004 0.000 0.219 76 S C 2.339 176.995 174.600 0.093 0.000 1.033 76 S CA 0.873 59.119 58.200 0.077 0.000 0.974 76 S CB -0.823 62.430 63.200 0.089 0.000 0.868 76 S HN 0.204 nan 8.310 nan 0.000 0.459 77 V N 1.458 121.461 119.914 0.149 0.000 2.370 77 V HA -0.202 3.921 4.120 0.004 0.000 0.252 77 V C 2.195 178.357 176.094 0.114 0.000 1.068 77 V CA 2.123 64.512 62.300 0.148 0.000 1.061 77 V CB -1.064 30.902 31.823 0.238 0.000 0.656 77 V HN 0.704 nan 8.190 nan 0.000 0.455 78 W N 0.890 122.170 121.300 -0.033 0.000 2.355 78 W HA -0.194 4.466 4.660 0.001 0.000 0.309 78 W C 2.667 179.117 176.519 -0.114 0.000 1.206 78 W CA 1.926 59.197 57.345 -0.125 0.000 1.284 78 W CB -0.296 29.128 29.460 -0.059 0.000 1.145 78 W HN 0.136 nan 8.180 nan 0.000 0.502 79 R N 0.524 121.012 120.500 -0.018 0.000 2.096 79 R HA -0.204 4.138 4.340 0.004 0.000 0.235 79 R C 2.480 178.725 176.300 -0.091 0.000 1.127 79 R CA 1.434 57.467 56.100 -0.113 0.000 0.968 79 R CB -0.762 29.491 30.300 -0.078 0.000 0.861 79 R HN 0.222 nan 8.270 nan 0.000 0.440 80 L N 1.085 122.283 121.223 -0.042 0.000 2.005 80 L HA -0.169 4.173 4.340 0.004 0.000 0.207 80 L C 2.020 178.949 176.870 0.099 0.000 1.072 80 L CA 1.710 56.587 54.840 0.062 0.000 0.744 80 L CB -0.801 41.288 42.059 0.050 0.000 0.895 80 L HN 0.310 nan 8.230 nan 0.000 0.433 81 L N -0.457 120.707 121.223 -0.099 0.000 2.017 81 L HA -0.275 4.068 4.340 0.004 0.000 0.208 81 L C 2.751 179.467 176.870 -0.258 0.000 1.073 81 L CA 1.050 55.777 54.840 -0.188 0.000 0.745 81 L CB -0.630 41.201 42.059 -0.380 0.000 0.894 81 L HN 0.312 nan 8.230 nan 0.000 0.432 82 L N -1.422 119.539 121.223 -0.437 0.000 2.079 82 L HA -0.250 4.092 4.340 0.004 0.000 0.210 82 L C 2.473 179.236 176.870 -0.179 0.000 1.081 82 L CA 1.646 56.244 54.840 -0.403 0.000 0.752 82 L CB -0.703 41.040 42.059 -0.528 0.000 0.896 82 L HN 0.480 nan 8.230 nan 0.000 0.433 83 W N 1.247 122.419 121.300 -0.213 0.000 2.353 83 W HA -0.211 4.452 4.660 0.005 0.000 0.319 83 W C 2.645 179.132 176.519 -0.053 0.000 1.207 83 W CA 1.853 59.118 57.345 -0.134 0.000 1.291 83 W CB -0.456 28.920 29.460 -0.140 0.000 1.159 83 W HN 0.085 nan 8.180 nan 0.000 0.478 84 A N 1.142 123.804 122.820 -0.263 0.000 1.927 84 A HA -0.197 4.126 4.320 0.004 0.000 0.220 84 A C 2.160 179.642 177.584 -0.171 0.000 1.185 84 A CA 3.279 55.123 52.037 -0.320 0.000 0.639 84 A CB -1.695 17.378 19.000 0.121 0.000 0.820 84 A HN 0.592 nan 8.150 nan 0.000 0.451 85 A N -0.288 122.453 122.820 -0.133 0.000 1.883 85 A HA -0.228 4.095 4.320 0.004 0.000 0.217 85 A C 1.867 179.337 177.584 -0.190 0.000 1.186 85 A CA 2.343 54.336 52.037 -0.073 0.000 0.624 85 A CB -0.796 18.143 19.000 -0.101 0.000 0.822 85 A HN 0.639 nan 8.150 nan 0.000 0.444 86 D N -2.383 117.841 120.400 -0.294 0.000 2.077 86 D HA -0.193 4.449 4.640 0.004 0.000 0.196 86 D C 1.837 177.824 176.300 -0.522 0.000 0.986 86 D CA 1.425 55.206 54.000 -0.365 0.000 0.829 86 D CB -0.303 40.331 40.800 -0.276 0.000 0.983 86 D HN 0.419 nan 8.370 nan 0.000 0.453 87 Y N -0.236 119.574 120.300 -0.817 0.000 2.128 87 Y HA -0.220 4.333 4.550 0.006 0.000 0.284 87 Y C 1.258 176.700 175.900 -0.762 0.000 1.154 87 Y CA 1.740 59.279 58.100 -0.935 0.000 1.149 87 Y CB -0.408 37.068 38.460 -1.640 0.000 0.976 87 Y HN 0.159 nan 8.280 nan 0.000 0.505 88 Y N -0.775 119.299 120.300 -0.377 0.000 2.470 88 Y HA 0.144 4.696 4.550 0.003 0.000 0.284 88 Y C -0.046 175.531 175.900 -0.539 0.000 1.188 88 Y CA 0.232 58.105 58.100 -0.379 0.000 1.269 88 Y CB -0.672 37.663 38.460 -0.209 0.000 1.094 88 Y HN 0.184 nan 8.280 nan 0.000 0.518 89 H N -0.001 118.811 119.070 -0.430 0.000 2.680 89 H HA -0.196 4.362 4.556 0.004 0.000 0.328 89 H C -0.791 174.313 175.328 -0.372 0.000 1.139 89 H CA 0.424 56.266 56.048 -0.343 0.000 1.124 89 H CB -1.895 27.695 29.762 -0.287 0.000 1.584 89 H HN 0.392 nan 8.280 nan 0.000 0.410 90 H N -0.520 118.561 119.070 0.019 0.000 2.572 90 H HA 0.302 4.860 4.556 0.004 0.000 0.359 90 H C -2.204 173.123 175.328 -0.001 0.000 1.134 90 H CA -2.506 53.551 56.048 0.014 0.000 1.187 90 H CB 1.539 31.303 29.762 0.002 0.000 1.597 90 H HN 0.110 nan 8.280 nan 0.000 0.524 91 P HA -0.054 nan 4.420 nan 0.000 0.262 91 P C 1.403 178.767 177.300 0.106 0.000 1.199 91 P CA -0.079 63.088 63.100 0.113 0.000 0.763 91 P CB 0.700 32.479 31.700 0.132 0.000 0.790 92 I N 4.112 124.720 120.570 0.063 0.000 2.185 92 I HA -0.215 3.957 4.170 0.004 0.000 0.246 92 I C 1.965 178.135 176.117 0.088 0.000 1.088 92 I CA 2.186 63.500 61.300 0.024 0.000 1.347 92 I CB -1.315 36.676 38.000 -0.015 0.000 1.041 92 I HN 0.464 nan 8.210 nan 0.000 0.415 93 G N -0.014 108.902 108.800 0.193 0.000 2.432 93 G HA2 -0.304 3.659 3.960 0.004 0.000 0.219 93 G HA3 -0.304 3.659 3.960 0.004 0.000 0.219 93 G C 1.465 176.601 174.900 0.393 0.000 1.135 93 G CA 0.878 46.185 45.100 0.346 0.000 0.767 93 G HN 0.443 nan 8.290 nan 0.000 0.550 94 D N 0.527 121.093 120.400 0.277 0.000 2.084 94 D HA -0.107 4.536 4.640 0.004 0.000 0.196 94 D C 2.720 179.215 176.300 0.325 0.000 0.985 94 D CA 1.058 55.258 54.000 0.334 0.000 0.826 94 D CB -0.409 40.514 40.800 0.204 0.000 0.978 94 D HN 0.157 nan 8.370 nan 0.000 0.456 95 V N 1.105 121.104 119.914 0.141 0.000 2.287 95 V HA -0.242 3.881 4.120 0.004 0.000 0.248 95 V C 2.887 179.008 176.094 0.044 0.000 1.053 95 V CA 1.351 63.681 62.300 0.051 0.000 1.027 95 V CB -0.541 31.265 31.823 -0.029 0.000 0.646 95 V HN 0.262 nan 8.190 nan 0.000 0.447 96 L N -1.446 119.763 121.223 -0.023 0.000 1.994 96 L HA -0.171 4.172 4.340 0.004 0.000 0.208 96 L C 2.426 179.268 176.870 -0.046 0.000 1.071 96 L CA 1.870 56.629 54.840 -0.135 0.000 0.745 96 L CB -0.628 41.274 42.059 -0.262 0.000 0.892 96 L HN 0.246 nan 8.230 nan 0.000 0.431 97 F N -1.148 118.889 119.950 0.145 0.000 2.234 97 F HA -0.180 4.351 4.527 0.007 0.000 0.299 97 F C 2.658 178.455 175.800 -0.006 0.000 1.087 97 F CA 1.071 59.109 58.000 0.063 0.000 1.340 97 F CB -0.400 38.571 39.000 -0.048 0.000 1.031 97 F HN 0.154 nan 8.300 nan 0.000 0.500 98 H N -0.948 118.238 119.070 0.192 0.000 2.403 98 H HA 0.102 4.660 4.556 0.003 0.000 0.298 98 H C 2.335 177.723 175.328 0.099 0.000 1.059 98 H CA 1.077 57.195 56.048 0.117 0.000 1.363 98 H CB -0.296 29.502 29.762 0.060 0.000 1.410 98 H HN 0.266 nan 8.280 nan 0.000 0.528 99 A N 1.309 124.264 122.820 0.225 0.000 1.933 99 A HA -0.129 4.193 4.320 0.004 0.000 0.218 99 A C 2.432 180.159 177.584 0.239 0.000 1.175 99 A CA 0.881 53.038 52.037 0.200 0.000 0.628 99 A CB -0.657 18.442 19.000 0.164 0.000 0.814 99 A HN 0.215 nan 8.150 nan 0.000 0.444 100 L N 0.395 121.768 121.223 0.250 0.000 1.971 100 L HA -0.094 4.249 4.340 0.004 0.000 0.215 100 L C -0.636 176.260 176.870 0.043 0.000 1.072 100 L CA 2.557 57.459 54.840 0.102 0.000 0.758 100 L CB -1.366 40.696 42.059 0.006 0.000 0.889 100 L HN 0.167 nan 8.230 nan 0.000 0.433 101 P HA -0.144 nan 4.420 nan 0.000 0.216 101 P C 1.862 179.189 177.300 0.044 0.000 1.150 101 P CA 1.402 64.526 63.100 0.040 0.000 0.837 101 P CB 0.063 31.792 31.700 0.048 0.000 0.786 102 I N -1.849 118.762 120.570 0.068 0.000 2.406 102 I HA -0.118 4.054 4.170 0.004 0.000 0.249 102 I C 2.233 178.384 176.117 0.057 0.000 1.122 102 I CA 1.106 62.443 61.300 0.061 0.000 1.431 102 I CB -0.835 37.207 38.000 0.070 0.000 1.087 102 I HN -0.151 nan 8.210 nan 0.000 0.424 103 L N -0.409 120.860 121.223 0.077 0.000 2.083 103 L HA -0.125 4.218 4.340 0.004 0.000 0.209 103 L C 1.142 178.028 176.870 0.027 0.000 1.083 103 L CA 0.847 55.731 54.840 0.072 0.000 0.752 103 L CB -0.295 41.840 42.059 0.127 0.000 0.899 103 L HN 0.112 nan 8.230 nan 0.000 0.433 104 L N 0.000 121.223 121.223 0.000 0.000 2.949 104 L HA 0.000 4.342 4.340 0.004 0.000 0.249 104 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 104 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502