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 3owr_1_D DATA FIRST_RESID 31 DATA SEQUENCE LPAYEEAEIT KVGAYHRFYS GDKDAITGEN IVAEKELDRT NNIDSEHGVA DATA SEQUENCE TAVFTIPAAG GKFTEAERAK VSLSNLVVYV NVSTAARVTP LDGSPKFGVP DATA SEQUENCE ADWTREHKYS VXAADGTKKI WTVKVTLNK 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.878 176.870 0.014 0.000 1.165 31 L CA 0.000 54.847 54.840 0.011 0.000 0.813 31 L CB 0.000 42.065 42.059 0.010 0.000 0.961 32 P HA -0.072 nan 4.420 nan 0.000 0.218 32 P C 1.555 178.867 177.300 0.019 0.000 1.149 32 P CA 2.389 65.498 63.100 0.016 0.000 0.817 32 P CB -0.043 31.665 31.700 0.013 0.000 0.785 33 A N -0.417 122.413 122.820 0.016 0.000 1.972 33 A HA -0.157 4.164 4.320 0.001 0.000 0.219 33 A C 2.626 180.221 177.584 0.020 0.000 1.169 33 A CA 1.924 53.971 52.037 0.016 0.000 0.635 33 A CB -2.098 16.909 19.000 0.012 0.000 0.810 33 A HN 0.319 nan 8.150 nan 0.000 0.446 34 Y N -0.541 119.771 120.300 0.019 0.000 2.561 34 Y HA 0.103 4.653 4.550 0.001 0.000 0.291 34 Y C 1.858 177.775 175.900 0.029 0.000 1.141 34 Y CA 1.262 59.375 58.100 0.022 0.000 1.303 34 Y CB -0.682 37.789 38.460 0.019 0.000 1.015 34 Y HN 0.627 nan 8.280 nan 0.000 0.547 35 E N -0.180 120.039 120.200 0.031 0.000 2.479 35 E HA 0.069 4.419 4.350 0.001 0.000 0.193 35 E C -0.254 176.377 176.600 0.051 0.000 1.049 35 E CA -0.028 56.395 56.400 0.038 0.000 0.870 35 E CB 0.256 29.975 29.700 0.032 0.000 0.944 35 E HN 0.774 nan 8.360 nan 0.000 0.492 36 E N 0.679 120.909 120.200 0.051 0.000 2.259 36 E HA 0.315 4.665 4.350 0.001 0.000 0.281 36 E C -0.435 176.215 176.600 0.084 0.000 1.037 36 E CA -0.252 56.188 56.400 0.067 0.000 0.854 36 E CB 1.323 31.053 29.700 0.050 0.000 1.051 36 E HN 0.058 nan 8.360 nan 0.000 0.409 37 A N 4.274 127.175 122.820 0.135 0.000 3.129 37 A HA 0.145 4.465 4.320 0.001 0.000 0.282 37 A C -0.428 177.339 177.584 0.306 0.000 0.948 37 A CA -0.572 51.574 52.037 0.181 0.000 1.027 37 A CB 0.322 19.440 19.000 0.198 0.000 1.123 37 A HN 0.410 nan 8.150 nan 0.000 0.485 38 E N 0.042 120.345 120.200 0.172 0.000 2.248 38 E HA 0.465 4.815 4.350 0.001 0.000 0.272 38 E C -0.607 175.775 176.600 -0.363 0.000 1.008 38 E CA -0.432 56.048 56.400 0.133 0.000 0.856 38 E CB 1.817 31.590 29.700 0.122 0.000 1.120 38 E HN 0.489 nan 8.360 nan 0.000 0.397 39 I N 1.427 121.365 120.570 -1.054 0.000 2.342 39 I HA 0.056 4.227 4.170 0.001 0.000 0.291 39 I C 1.311 177.103 176.117 -0.543 0.000 1.010 39 I CA 0.039 60.762 61.300 -0.961 0.000 1.308 39 I CB 1.057 38.244 38.000 -1.356 0.000 1.400 39 I HN 0.550 nan 8.210 nan 0.000 0.488 40 T N 1.745 116.100 114.554 -0.332 0.000 3.040 40 T HA 0.264 4.615 4.350 0.001 0.000 0.266 40 T C 0.216 174.817 174.700 -0.167 0.000 1.005 40 T CA -0.240 61.749 62.100 -0.186 0.000 0.906 40 T CB 0.266 69.063 68.868 -0.118 0.000 1.082 40 T HN 0.571 nan 8.240 nan 0.000 0.531 41 K N 0.553 120.817 120.400 -0.227 0.000 2.589 41 K HA 0.540 4.861 4.320 0.001 0.000 0.265 41 K C -2.339 174.067 176.600 -0.323 0.000 0.935 41 K CA -0.686 55.474 56.287 -0.212 0.000 0.850 41 K CB 2.540 34.956 32.500 -0.139 0.000 1.372 41 K HN -0.002 nan 8.250 nan 0.000 0.420 42 V N 2.059 121.782 119.914 -0.318 0.000 2.531 42 V HA 0.740 4.860 4.120 0.001 0.000 0.301 42 V C 0.212 176.086 176.094 -0.366 0.000 1.034 42 V CA -0.485 61.581 62.300 -0.390 0.000 0.865 42 V CB 1.440 33.107 31.823 -0.259 0.000 0.995 42 V HN 0.888 nan 8.190 nan 0.000 0.424 43 G N 2.507 110.842 108.800 -0.774 0.000 2.658 43 G HA2 0.921 4.882 3.960 0.001 0.000 0.292 43 G HA3 0.921 4.882 3.960 0.001 0.000 0.292 43 G C -1.191 173.278 174.900 -0.718 0.000 1.320 43 G CA -0.337 44.297 45.100 -0.777 0.000 0.933 43 G HN 1.173 nan 8.290 nan 0.000 0.476 44 A N -0.636 121.760 122.820 -0.707 0.000 2.549 44 A HA 0.786 5.107 4.320 0.001 0.000 0.297 44 A C -2.058 175.251 177.584 -0.458 0.000 1.061 44 A CA -0.605 51.025 52.037 -0.679 0.000 0.690 44 A CB 1.329 19.476 19.000 -1.420 0.000 1.287 44 A HN 0.644 nan 8.150 nan 0.000 0.402 45 Y N 0.008 120.220 120.300 -0.146 0.000 2.446 45 Y HA 0.536 5.087 4.550 0.001 0.000 0.345 45 Y C 0.095 175.986 175.900 -0.015 0.000 0.984 45 Y CA -0.087 57.970 58.100 -0.072 0.000 1.058 45 Y CB 2.082 40.510 38.460 -0.054 0.000 1.220 45 Y HN 0.881 nan 8.280 nan 0.000 0.455 46 H N 3.250 122.386 119.070 0.110 0.000 2.519 46 H HA 0.533 5.089 4.556 0.001 0.000 0.316 46 H C -0.830 174.642 175.328 0.239 0.000 1.065 46 H CA -0.698 55.443 56.048 0.155 0.000 1.264 46 H CB 0.579 30.439 29.762 0.163 0.000 1.413 46 H HN 0.610 nan 8.280 nan 0.000 0.465 47 R N 4.166 124.471 120.500 -0.324 0.000 2.540 47 R HA 0.417 4.757 4.340 0.001 0.000 0.287 47 R C -1.167 174.919 176.300 -0.357 0.000 0.980 47 R CA -0.890 55.011 56.100 -0.333 0.000 0.966 47 R CB 1.270 31.392 30.300 -0.296 0.000 1.106 47 R HN 0.583 nan 8.270 nan 0.000 0.480 48 F N -0.918 118.800 119.950 -0.387 0.000 2.608 48 F HA 0.382 4.909 4.527 0.001 0.000 0.309 48 F C -1.220 174.436 175.800 -0.239 0.000 1.103 48 F CA -1.734 56.110 58.000 -0.261 0.000 0.954 48 F CB 0.259 39.241 39.000 -0.031 0.000 1.267 48 F HN 0.282 nan 8.300 nan 0.000 0.444 49 Y N 1.351 121.705 120.300 0.090 0.000 2.526 49 Y HA 0.386 4.937 4.550 0.001 0.000 0.330 49 Y C 0.942 176.887 175.900 0.074 0.000 1.156 49 Y CA 0.536 58.654 58.100 0.030 0.000 1.419 49 Y CB 0.794 39.282 38.460 0.046 0.000 1.250 49 Y HN 0.823 nan 8.280 nan 0.000 0.540 50 S N 1.258 117.042 115.700 0.140 0.000 2.578 50 S HA 0.570 5.040 4.470 0.001 0.000 0.301 50 S C 1.048 175.713 174.600 0.110 0.000 1.091 50 S CA -0.252 58.017 58.200 0.115 0.000 1.032 50 S CB 1.228 64.435 63.200 0.012 0.000 1.064 50 S HN 0.908 nan 8.310 nan 0.000 0.508 51 G N 1.668 110.527 108.800 0.098 0.000 2.712 51 G HA2 0.107 4.067 3.960 0.001 0.000 0.212 51 G HA3 0.107 4.067 3.960 0.001 0.000 0.212 51 G C 0.021 174.950 174.900 0.048 0.000 1.142 51 G CA -0.053 45.089 45.100 0.069 0.000 0.789 51 G HN 0.683 nan 8.290 nan 0.000 0.535 52 D N 0.620 121.046 120.400 0.043 0.000 2.358 52 D HA 0.387 5.028 4.640 0.001 0.000 0.244 52 D C 0.380 176.689 176.300 0.015 0.000 1.163 52 D CA 0.367 54.383 54.000 0.026 0.000 0.945 52 D CB 0.969 41.781 40.800 0.020 0.000 1.152 52 D HN -0.038 nan 8.370 nan 0.000 0.451 53 K N 0.476 120.880 120.400 0.007 0.000 2.443 53 K HA 0.248 4.568 4.320 0.001 0.000 0.251 53 K C -0.820 175.776 176.600 -0.006 0.000 0.972 53 K CA -0.806 55.482 56.287 0.002 0.000 0.833 53 K CB 1.776 34.279 32.500 0.005 0.000 1.317 53 K HN 0.308 nan 8.250 nan 0.000 0.441 54 D N 1.234 121.628 120.400 -0.010 0.000 2.339 54 D HA 0.154 4.794 4.640 0.001 0.000 0.256 54 D C 0.822 177.116 176.300 -0.010 0.000 1.214 54 D CA 0.038 54.029 54.000 -0.015 0.000 0.877 54 D CB 1.362 42.151 40.800 -0.018 0.000 1.111 54 D HN 0.541 nan 8.370 nan 0.000 0.478 55 A N 5.260 128.074 122.820 -0.010 0.000 1.978 55 A HA -0.171 4.149 4.320 0.001 0.000 0.220 55 A C 2.110 179.690 177.584 -0.007 0.000 1.170 55 A CA 0.813 52.846 52.037 -0.007 0.000 0.636 55 A CB -0.269 18.727 19.000 -0.007 0.000 0.810 55 A HN 0.706 nan 8.150 nan 0.000 0.448 56 I N 0.182 120.746 120.570 -0.010 0.000 2.353 56 I HA -0.134 4.037 4.170 0.001 0.000 0.248 56 I C 2.635 178.747 176.117 -0.008 0.000 1.119 56 I CA 2.227 63.522 61.300 -0.010 0.000 1.417 56 I CB -1.505 36.488 38.000 -0.012 0.000 1.078 56 I HN 0.588 nan 8.210 nan 0.000 0.421 57 T N -2.887 111.662 114.554 -0.009 0.000 3.034 57 T HA 0.265 4.616 4.350 0.001 0.000 0.248 57 T C 1.658 176.355 174.700 -0.005 0.000 1.040 57 T CA 0.788 62.884 62.100 -0.007 0.000 1.107 57 T CB 0.467 69.330 68.868 -0.009 0.000 0.932 57 T HN 0.393 nan 8.240 nan 0.000 0.474 58 G N 1.300 110.097 108.800 -0.004 0.000 2.179 58 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 58 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 58 G C -0.150 174.750 174.900 0.000 0.000 0.977 58 G CA 0.334 45.433 45.100 -0.002 0.000 0.641 58 G HN 0.838 nan 8.290 nan 0.000 0.533 59 E N 0.592 120.791 120.200 -0.001 0.000 2.366 59 E HA 0.270 4.620 4.350 0.001 0.000 0.266 59 E C 0.575 177.180 176.600 0.007 0.000 1.051 59 E CA -0.771 55.631 56.400 0.003 0.000 0.884 59 E CB 0.254 29.955 29.700 0.001 0.000 1.006 59 E HN 0.330 nan 8.360 nan 0.000 0.417 60 N N 1.821 120.532 118.700 0.017 0.000 2.381 60 N HA 0.070 4.811 4.740 0.001 0.000 0.241 60 N C -0.070 175.453 175.510 0.022 0.000 1.279 60 N CA 0.295 53.363 53.050 0.029 0.000 0.896 60 N CB 0.439 38.958 38.487 0.053 0.000 1.118 60 N HN 0.341 nan 8.380 nan 0.000 0.438 61 I N -2.283 118.291 120.570 0.007 0.000 2.910 61 I HA 0.494 4.665 4.170 0.001 0.000 0.310 61 I C -0.390 175.686 176.117 -0.068 0.000 1.043 61 I CA -0.904 60.374 61.300 -0.037 0.000 1.053 61 I CB 1.301 39.262 38.000 -0.064 0.000 1.242 61 I HN 0.029 nan 8.210 nan 0.000 0.452 62 V N 3.646 123.465 119.914 -0.158 0.000 2.398 62 V HA 0.802 4.922 4.120 0.001 0.000 0.286 62 V C 0.563 176.421 176.094 -0.394 0.000 1.026 62 V CA -0.352 61.758 62.300 -0.316 0.000 0.868 62 V CB 0.895 32.489 31.823 -0.381 0.000 0.982 62 V HN 1.080 nan 8.190 nan 0.000 0.443 63 A N 4.765 127.212 122.820 -0.622 0.000 2.282 63 A HA 0.885 5.205 4.320 0.001 0.000 0.319 63 A C -0.149 176.930 177.584 -0.842 0.000 1.121 63 A CA -0.512 51.080 52.037 -0.742 0.000 0.836 63 A CB 0.832 19.273 19.000 -0.931 0.000 1.146 63 A HN 0.987 nan 8.150 nan 0.000 0.494 64 E N 0.621 120.548 120.200 -0.454 0.000 2.366 64 E HA 0.581 4.932 4.350 0.001 0.000 0.278 64 E C -1.655 174.993 176.600 0.079 0.000 0.923 64 E CA -1.088 55.217 56.400 -0.157 0.000 0.761 64 E CB 1.620 31.214 29.700 -0.176 0.000 1.231 64 E HN 0.257 nan 8.360 nan 0.000 0.443 65 K N 1.972 122.483 120.400 0.184 0.000 2.376 65 K HA 0.261 4.582 4.320 0.001 0.000 0.257 65 K C -1.061 175.493 176.600 -0.077 0.000 0.939 65 K CA -0.675 55.595 56.287 -0.029 0.000 0.809 65 K CB 2.136 34.322 32.500 -0.523 0.000 1.121 65 K HN 0.693 nan 8.250 nan 0.000 0.425 66 E N 3.947 123.971 120.200 -0.293 0.000 2.344 66 E HA 0.127 4.478 4.350 0.001 0.000 0.270 66 E C -0.370 176.014 176.600 -0.360 0.000 1.021 66 E CA -0.341 55.651 56.400 -0.680 0.000 0.887 66 E CB 0.613 29.854 29.700 -0.765 0.000 0.997 66 E HN 0.366 nan 8.360 nan 0.000 0.429 67 L N 3.574 124.591 121.223 -0.344 0.000 2.436 67 L HA 0.164 4.505 4.340 0.001 0.000 0.265 67 L C 0.372 177.199 176.870 -0.072 0.000 1.168 67 L CA -0.644 54.087 54.840 -0.182 0.000 0.815 67 L CB 0.472 42.398 42.059 -0.221 0.000 1.109 67 L HN 0.556 nan 8.230 nan 0.000 0.462 68 D N 1.660 122.066 120.400 0.011 0.000 2.372 68 D HA 0.304 4.944 4.640 0.001 0.000 0.243 68 D C -0.048 176.333 176.300 0.135 0.000 1.121 68 D CA 0.092 54.118 54.000 0.044 0.000 0.898 68 D CB 0.902 41.721 40.800 0.031 0.000 1.202 68 D HN 0.444 nan 8.370 nan 0.000 0.428 69 R N -1.466 119.084 120.500 0.084 0.000 2.740 69 R HA 0.720 5.060 4.340 0.001 0.000 0.273 69 R C -0.878 175.388 176.300 -0.057 0.000 0.998 69 R CA -0.971 55.157 56.100 0.048 0.000 0.900 69 R CB 1.303 31.677 30.300 0.123 0.000 1.223 69 R HN 0.360 nan 8.270 nan 0.000 0.466 70 T N -1.220 113.246 114.554 -0.146 0.000 2.907 70 T HA 0.524 4.875 4.350 0.001 0.000 0.292 70 T C -0.598 173.988 174.700 -0.190 0.000 1.043 70 T CA -0.968 61.054 62.100 -0.130 0.000 1.003 70 T CB 1.568 70.375 68.868 -0.102 0.000 1.084 70 T HN 0.700 nan 8.240 nan 0.000 0.483 71 N N 1.436 120.054 118.700 -0.136 0.000 2.240 71 N HA 0.457 5.197 4.740 0.001 0.000 0.302 71 N C -1.486 173.974 175.510 -0.082 0.000 1.106 71 N CA -0.901 52.067 53.050 -0.136 0.000 0.778 71 N CB 1.550 39.965 38.487 -0.119 0.000 1.431 71 N HN 0.608 nan 8.380 nan 0.000 0.479 72 N N 2.696 121.359 118.700 -0.062 0.000 2.576 72 N HA 0.361 5.102 4.740 0.001 0.000 0.269 72 N C -1.697 173.828 175.510 0.024 0.000 1.058 72 N CA -0.292 52.748 53.050 -0.017 0.000 0.860 72 N CB 0.712 39.190 38.487 -0.016 0.000 1.249 72 N HN 0.500 nan 8.380 nan 0.000 0.525 73 I N 1.682 122.280 120.570 0.046 0.000 2.330 73 I HA 0.180 4.351 4.170 0.001 0.000 0.289 73 I C -0.100 176.102 176.117 0.142 0.000 1.001 73 I CA -0.769 60.605 61.300 0.124 0.000 1.193 73 I CB 1.408 39.468 38.000 0.099 0.000 1.345 73 I HN 0.300 nan 8.210 nan 0.000 0.461 74 D N 4.657 125.158 120.400 0.167 0.000 2.456 74 D HA 0.090 4.731 4.640 0.001 0.000 0.219 74 D C 1.010 177.342 176.300 0.053 0.000 1.126 74 D CA 0.145 54.201 54.000 0.093 0.000 0.890 74 D CB 1.310 42.169 40.800 0.099 0.000 1.025 74 D HN 0.456 nan 8.370 nan 0.000 0.511 75 S N 3.373 119.117 115.700 0.073 0.000 2.368 75 S HA -0.219 4.252 4.470 0.001 0.000 0.225 75 S C 1.631 176.123 174.600 -0.180 0.000 1.030 75 S CA 1.477 59.708 58.200 0.051 0.000 0.999 75 S CB -0.028 63.242 63.200 0.116 0.000 0.844 75 S HN 0.510 nan 8.310 nan 0.000 0.459 76 E N 0.615 120.669 120.200 -0.243 0.000 2.097 76 E HA -0.193 4.157 4.350 0.001 0.000 0.196 76 E C 1.310 177.637 176.600 -0.456 0.000 1.000 76 E CA 2.054 58.208 56.400 -0.409 0.000 0.804 76 E CB -0.323 28.986 29.700 -0.651 0.000 0.740 76 E HN 0.859 nan 8.360 nan 0.000 0.454 77 H N -2.335 116.630 119.070 -0.176 0.000 2.652 77 H HA 0.371 4.927 4.556 0.001 0.000 0.274 77 H C 0.630 175.745 175.328 -0.355 0.000 1.021 77 H CA 0.046 55.974 56.048 -0.200 0.000 1.187 77 H CB 1.063 30.755 29.762 -0.117 0.000 1.505 77 H HN 0.257 nan 8.280 nan 0.000 0.530 78 G N 1.459 109.911 108.800 -0.581 0.000 2.333 78 G HA2 -0.245 3.716 3.960 0.001 0.000 0.296 78 G HA3 -0.245 3.716 3.960 0.001 0.000 0.296 78 G C -0.467 174.125 174.900 -0.513 0.000 1.059 78 G CA 0.340 44.648 45.100 -1.319 0.000 1.050 78 G HN 0.235 nan 8.290 nan 0.000 0.508 79 V N -0.094 119.761 119.914 -0.099 0.000 2.407 79 V HA 0.797 4.917 4.120 0.001 0.000 0.291 79 V C 0.421 176.738 176.094 0.373 0.000 1.018 79 V CA -0.364 62.057 62.300 0.201 0.000 0.842 79 V CB 1.701 33.596 31.823 0.119 0.000 0.996 79 V HN 1.327 nan 8.190 nan 0.000 0.426 80 A N 3.680 126.768 122.820 0.447 0.000 2.267 80 A HA 0.817 5.138 4.320 0.001 0.000 0.315 80 A C 0.218 177.887 177.584 0.142 0.000 1.297 80 A CA -0.381 51.822 52.037 0.276 0.000 0.865 80 A CB 0.862 19.966 19.000 0.173 0.000 1.165 80 A HN 0.904 nan 8.150 nan 0.000 0.513 81 T N -0.399 114.189 114.554 0.057 0.000 2.856 81 T HA 0.842 5.192 4.350 0.001 0.000 0.283 81 T C -0.371 174.252 174.700 -0.129 0.000 1.008 81 T CA -0.152 61.943 62.100 -0.009 0.000 0.997 81 T CB 1.781 70.650 68.868 0.002 0.000 0.992 81 T HN 1.711 nan 8.240 nan 0.000 0.454 82 A N 2.050 124.723 122.820 -0.245 0.000 2.449 82 A HA 0.750 5.071 4.320 0.001 0.000 0.302 82 A C -0.984 176.239 177.584 -0.601 0.000 1.048 82 A CA -0.839 50.888 52.037 -0.517 0.000 0.708 82 A CB 1.905 20.404 19.000 -0.835 0.000 1.274 82 A HN 0.917 nan 8.150 nan 0.000 0.410 83 V N 2.178 121.747 119.914 -0.576 0.000 2.409 83 V HA 0.550 4.670 4.120 0.001 0.000 0.291 83 V C -1.175 174.638 176.094 -0.467 0.000 1.020 83 V CA -0.267 61.786 62.300 -0.412 0.000 0.848 83 V CB 0.771 32.479 31.823 -0.191 0.000 0.990 83 V HN 0.675 nan 8.190 nan 0.000 0.430 84 F N 2.545 122.468 119.950 -0.044 0.000 2.450 84 F HA 0.762 5.289 4.527 0.000 0.000 0.332 84 F C 0.718 176.501 175.800 -0.029 0.000 1.093 84 F CA -0.608 57.361 58.000 -0.052 0.000 1.003 84 F CB 2.176 41.138 39.000 -0.063 0.000 1.151 84 F HN 0.552 nan 8.300 nan 0.000 0.474 85 T N -0.241 114.414 114.554 0.168 0.000 2.916 85 T HA 0.769 5.119 4.350 0.001 0.000 0.292 85 T C -0.647 174.103 174.700 0.082 0.000 1.055 85 T CA -0.816 61.340 62.100 0.095 0.000 1.009 85 T CB 1.603 70.503 68.868 0.054 0.000 1.118 85 T HN 0.371 nan 8.240 nan 0.000 0.497 86 I N 2.545 123.157 120.570 0.070 0.000 2.315 86 I HA 0.349 4.520 4.170 0.001 0.000 0.291 86 I C -2.180 174.004 176.117 0.111 0.000 1.006 86 I CA -2.369 58.985 61.300 0.089 0.000 1.265 86 I CB 1.170 39.221 38.000 0.085 0.000 1.387 86 I HN 0.450 nan 8.210 nan 0.000 0.475 87 P HA 0.083 nan 4.420 nan 0.000 0.270 87 P C -0.342 177.085 177.300 0.210 0.000 1.223 87 P CA -0.317 62.859 63.100 0.126 0.000 0.785 87 P CB 0.510 32.245 31.700 0.058 0.000 0.923 88 A N 2.076 124.976 122.820 0.135 0.000 2.507 88 A HA 0.400 4.721 4.320 0.001 0.000 0.235 88 A C 0.584 178.273 177.584 0.175 0.000 1.070 88 A CA 0.159 52.261 52.037 0.109 0.000 0.768 88 A CB -0.666 18.372 19.000 0.063 0.000 1.011 88 A HN 0.651 nan 8.150 nan 0.000 0.502 89 A N 0.843 123.700 122.820 0.061 0.000 2.587 89 A HA 0.475 4.795 4.320 0.001 0.000 0.235 89 A C 0.889 178.555 177.584 0.136 0.000 1.044 89 A CA 0.799 52.857 52.037 0.035 0.000 0.754 89 A CB -0.482 18.477 19.000 -0.068 0.000 0.968 89 A HN 1.975 nan 8.150 nan 0.000 0.509 90 G N 0.279 109.211 108.800 0.219 0.000 3.176 90 G HA2 0.542 4.503 3.960 0.001 0.000 0.272 90 G HA3 0.542 4.503 3.960 0.001 0.000 0.272 90 G C 0.973 175.964 174.900 0.152 0.000 1.349 90 G CA 0.180 45.384 45.100 0.173 0.000 0.953 90 G HN 1.316 nan 8.290 nan 0.000 0.559 91 G N 0.042 108.917 108.800 0.125 0.000 2.855 91 G HA2 -0.275 3.686 3.960 0.001 0.000 0.227 91 G HA3 -0.275 3.686 3.960 0.001 0.000 0.227 91 G C 1.032 176.007 174.900 0.125 0.000 1.245 91 G CA 1.402 46.566 45.100 0.106 0.000 0.781 91 G HN 0.539 nan 8.290 nan 0.000 0.666 92 K N -0.545 119.962 120.400 0.180 0.000 2.726 92 K HA 0.293 4.614 4.320 0.001 0.000 0.209 92 K C -1.089 175.706 176.600 0.325 0.000 1.082 92 K CA -0.507 55.906 56.287 0.209 0.000 1.081 92 K CB 0.531 33.150 32.500 0.198 0.000 0.830 92 K HN 0.219 nan 8.250 nan 0.000 0.470 93 F N 2.323 122.322 119.950 0.081 0.000 2.359 93 F HA 0.181 4.708 4.527 0.000 0.000 0.369 93 F C 0.269 176.039 175.800 -0.050 0.000 1.084 93 F CA -0.893 57.109 58.000 0.003 0.000 1.096 93 F CB 0.481 39.513 39.000 0.053 0.000 1.335 93 F HN -0.047 nan 8.300 nan 0.000 0.457 94 T N 0.724 115.074 114.554 -0.341 0.000 2.847 94 T HA 0.284 4.635 4.350 0.001 0.000 0.279 94 T C 1.074 175.494 174.700 -0.468 0.000 0.984 94 T CA -0.404 61.518 62.100 -0.297 0.000 0.988 94 T CB 1.302 70.061 68.868 -0.181 0.000 1.040 94 T HN 0.628 nan 8.240 nan 0.000 0.528 95 E N 0.512 120.537 120.200 -0.292 0.000 2.118 95 E HA -0.073 4.278 4.350 0.001 0.000 0.195 95 E C 2.406 178.850 176.600 -0.261 0.000 0.992 95 E CA 1.334 57.575 56.400 -0.265 0.000 0.804 95 E CB -0.489 29.120 29.700 -0.153 0.000 0.741 95 E HN 0.782 nan 8.360 nan 0.000 0.458 96 A N 0.918 123.610 122.820 -0.212 0.000 1.908 96 A HA -0.255 4.065 4.320 0.001 0.000 0.218 96 A C 2.093 179.547 177.584 -0.218 0.000 1.181 96 A CA 1.780 53.718 52.037 -0.166 0.000 0.627 96 A CB -0.384 18.551 19.000 -0.108 0.000 0.818 96 A HN 0.141 nan 8.150 nan 0.000 0.445 97 E N 0.049 120.042 120.200 -0.345 0.000 2.107 97 E HA -0.096 4.255 4.350 0.001 0.000 0.191 97 E C 2.142 178.459 176.600 -0.472 0.000 0.982 97 E CA 1.064 57.219 56.400 -0.408 0.000 0.809 97 E CB -0.226 29.102 29.700 -0.619 0.000 0.756 97 E HN 0.599 nan 8.360 nan 0.000 0.459 98 R N -0.190 119.921 120.500 -0.648 0.000 2.105 98 R HA -0.073 4.267 4.340 0.001 0.000 0.239 98 R C 2.213 178.363 176.300 -0.249 0.000 1.135 98 R CA 1.191 57.017 56.100 -0.456 0.000 0.967 98 R CB -0.403 29.659 30.300 -0.396 0.000 0.861 98 R HN 0.164 nan 8.270 nan 0.000 0.442 99 A N 1.138 123.834 122.820 -0.206 0.000 2.172 99 A HA -0.109 4.212 4.320 0.001 0.000 0.216 99 A C 1.576 179.107 177.584 -0.087 0.000 1.154 99 A CA 1.052 53.018 52.037 -0.119 0.000 0.701 99 A CB -0.069 18.875 19.000 -0.093 0.000 0.789 99 A HN 0.202 nan 8.150 nan 0.000 0.465 100 K N -0.353 119.980 120.400 -0.111 0.000 2.393 100 K HA 0.178 4.499 4.320 0.001 0.000 0.193 100 K C -0.233 176.333 176.600 -0.057 0.000 1.026 100 K CA -0.129 56.141 56.287 -0.029 0.000 1.064 100 K CB 0.408 32.945 32.500 0.062 0.000 0.833 100 K HN 0.272 nan 8.250 nan 0.000 0.521 101 V N 1.842 121.606 119.914 -0.249 0.000 2.540 101 V HA 0.007 4.128 4.120 0.001 0.000 0.297 101 V C 0.234 176.324 176.094 -0.007 0.000 1.024 101 V CA 0.174 62.322 62.300 -0.254 0.000 1.105 101 V CB 0.959 32.628 31.823 -0.258 0.000 0.938 101 V HN 0.102 nan 8.190 nan 0.000 0.482 102 S N 3.783 119.542 115.700 0.098 0.000 2.536 102 S HA 0.500 4.971 4.470 0.001 0.000 0.271 102 S C 0.356 175.055 174.600 0.166 0.000 1.134 102 S CA -0.780 57.492 58.200 0.120 0.000 0.897 102 S CB 1.613 64.886 63.200 0.122 0.000 1.094 102 S HN 0.574 nan 8.310 nan 0.000 0.473 103 L N 3.140 124.466 121.223 0.172 0.000 2.362 103 L HA -0.031 4.309 4.340 0.001 0.000 0.219 103 L C 2.522 179.545 176.870 0.255 0.000 1.134 103 L CA 1.411 56.394 54.840 0.238 0.000 0.807 103 L CB -0.484 41.717 42.059 0.238 0.000 0.927 103 L HN 0.866 nan 8.230 nan 0.000 0.447 104 S N -0.899 114.913 115.700 0.188 0.000 2.474 104 S HA -0.125 4.346 4.470 0.001 0.000 0.235 104 S C 0.911 175.617 174.600 0.176 0.000 0.997 104 S CA 0.784 59.082 58.200 0.163 0.000 0.949 104 S CB -0.219 63.054 63.200 0.121 0.000 0.766 104 S HN 0.498 nan 8.310 nan 0.000 0.517 105 N N -0.272 118.551 118.700 0.205 0.000 2.751 105 N HA 0.418 5.158 4.740 0.001 0.000 0.234 105 N C -1.736 173.909 175.510 0.226 0.000 1.403 105 N CA -0.401 52.768 53.050 0.198 0.000 0.747 105 N CB 0.760 39.346 38.487 0.166 0.000 1.326 105 N HN 0.277 nan 8.380 nan 0.000 0.532 106 L N 1.441 122.829 121.223 0.276 0.000 2.388 106 L HA 0.666 5.007 4.340 0.001 0.000 0.264 106 L C -1.131 175.878 176.870 0.231 0.000 0.998 106 L CA -0.879 54.096 54.840 0.226 0.000 0.817 106 L CB 2.275 44.443 42.059 0.181 0.000 1.338 106 L HN 0.066 nan 8.230 nan 0.000 0.414 107 V N 4.970 124.964 119.914 0.133 0.000 2.348 107 V HA 0.405 4.525 4.120 0.001 0.000 0.270 107 V C -0.196 175.926 176.094 0.045 0.000 1.037 107 V CA -0.537 61.852 62.300 0.148 0.000 0.872 107 V CB 1.243 33.150 31.823 0.141 0.000 1.002 107 V HN 0.497 nan 8.190 nan 0.000 0.464 108 V N 6.739 126.645 119.914 -0.013 0.000 2.472 108 V HA 0.532 4.653 4.120 0.001 0.000 0.290 108 V C -0.432 175.751 176.094 0.147 0.000 1.037 108 V CA -0.586 61.585 62.300 -0.216 0.000 0.908 108 V CB 1.407 32.684 31.823 -0.910 0.000 0.985 108 V HN 0.850 nan 8.190 nan 0.000 0.454 109 Y N 3.983 124.234 120.300 -0.082 0.000 2.570 109 Y HA 0.911 5.461 4.550 0.001 0.000 0.345 109 Y C -0.588 175.059 175.900 -0.420 0.000 1.014 109 Y CA -1.401 56.604 58.100 -0.158 0.000 1.063 109 Y CB 1.841 40.270 38.460 -0.052 0.000 1.272 109 Y HN 0.483 nan 8.280 nan 0.000 0.477 110 V N -0.042 119.542 119.914 -0.551 0.000 3.040 110 V HA 0.649 4.770 4.120 0.001 0.000 0.312 110 V C -1.339 174.601 176.094 -0.257 0.000 1.115 110 V CA -1.117 60.824 62.300 -0.599 0.000 0.998 110 V CB 2.000 33.239 31.823 -0.972 0.000 1.042 110 V HN 0.868 nan 8.190 nan 0.000 0.433 111 N N 1.545 120.116 118.700 -0.216 0.000 2.456 111 N HA 0.741 5.481 4.740 0.001 0.000 0.288 111 N C -0.265 175.107 175.510 -0.230 0.000 1.059 111 N CA -0.216 52.745 53.050 -0.148 0.000 0.946 111 N CB 1.865 40.304 38.487 -0.079 0.000 1.150 111 N HN 1.064 nan 8.380 nan 0.000 0.479 112 V N -1.291 118.516 119.914 -0.179 0.000 3.113 112 V HA 0.645 4.765 4.120 0.001 0.000 0.316 112 V C 0.471 176.506 176.094 -0.098 0.000 1.125 112 V CA -0.914 61.279 62.300 -0.178 0.000 1.026 112 V CB 1.392 33.123 31.823 -0.155 0.000 1.080 112 V HN 0.536 nan 8.190 nan 0.000 0.444 113 S N 0.997 116.655 115.700 -0.070 0.000 2.566 113 S HA 0.157 4.628 4.470 0.001 0.000 0.280 113 S C 0.467 175.056 174.600 -0.017 0.000 1.343 113 S CA 0.025 58.208 58.200 -0.027 0.000 1.036 113 S CB 0.086 63.289 63.200 0.006 0.000 0.866 113 S HN 0.979 nan 8.310 nan 0.000 0.526 114 T N 2.790 117.338 114.554 -0.010 0.000 2.871 114 T HA 0.330 4.681 4.350 0.001 0.000 0.296 114 T C 1.255 175.957 174.700 0.003 0.000 0.998 114 T CA 0.774 62.870 62.100 -0.006 0.000 1.162 114 T CB 0.073 68.938 68.868 -0.004 0.000 0.947 114 T HN 1.156 nan 8.240 nan 0.000 0.536 115 A N 1.560 124.382 122.820 0.003 0.000 3.383 115 A HA -0.040 4.280 4.320 0.001 0.000 0.264 115 A C 0.896 178.491 177.584 0.020 0.000 1.154 115 A CA 0.683 52.727 52.037 0.011 0.000 1.179 115 A CB -2.106 16.902 19.000 0.013 0.000 1.133 115 A HN 1.542 nan 8.150 nan 0.000 0.933 116 A N -0.499 122.333 122.820 0.019 0.000 2.351 116 A HA 0.704 5.025 4.320 0.001 0.000 0.257 116 A C 0.527 178.133 177.584 0.036 0.000 1.087 116 A CA 0.232 52.288 52.037 0.032 0.000 0.798 116 A CB 0.300 19.318 19.000 0.030 0.000 1.033 116 A HN 0.662 nan 8.150 nan 0.000 0.488 117 R N 0.217 120.752 120.500 0.058 0.000 2.670 117 R HA 0.558 4.899 4.340 0.001 0.000 0.289 117 R C -1.512 174.852 176.300 0.107 0.000 0.965 117 R CA -0.658 55.484 56.100 0.071 0.000 0.899 117 R CB 2.267 32.607 30.300 0.066 0.000 1.173 117 R HN 0.484 nan 8.270 nan 0.000 0.456 118 V N 2.019 122.012 119.914 0.132 0.000 2.427 118 V HA 0.375 4.495 4.120 0.001 0.000 0.286 118 V C -0.142 176.081 176.094 0.214 0.000 1.034 118 V CA -0.447 61.977 62.300 0.207 0.000 0.893 118 V CB 1.826 33.810 31.823 0.268 0.000 0.982 118 V HN 0.752 nan 8.190 nan 0.000 0.452 119 T N 7.178 121.876 114.554 0.239 0.000 2.815 119 T HA 0.419 4.769 4.350 0.001 0.000 0.289 119 T C -2.714 172.109 174.700 0.206 0.000 1.000 119 T CA -1.236 60.973 62.100 0.182 0.000 0.958 119 T CB 1.770 70.709 68.868 0.120 0.000 0.944 119 T HN 0.398 nan 8.240 nan 0.000 0.442 120 P HA 0.289 nan 4.420 nan 0.000 0.271 120 P C -0.681 176.520 177.300 -0.166 0.000 1.216 120 P CA -0.325 62.713 63.100 -0.103 0.000 0.776 120 P CB 0.559 32.190 31.700 -0.115 0.000 0.881 121 L N 2.458 123.507 121.223 -0.288 0.000 2.334 121 L HA 0.421 4.761 4.340 0.001 0.000 0.272 121 L C 0.575 177.333 176.870 -0.187 0.000 1.020 121 L CA -0.777 53.963 54.840 -0.167 0.000 0.812 121 L CB 0.869 42.866 42.059 -0.103 0.000 1.264 121 L HN 0.445 nan 8.230 nan 0.000 0.439 122 D N 1.448 121.780 120.400 -0.114 0.000 3.393 122 D HA -0.219 4.421 4.640 0.001 0.000 0.178 122 D C 0.857 177.082 176.300 -0.124 0.000 1.201 122 D CA 1.622 55.565 54.000 -0.096 0.000 1.086 122 D CB -0.565 40.187 40.800 -0.079 0.000 0.568 122 D HN 0.921 nan 8.370 nan 0.000 0.637 123 G N -0.237 108.489 108.800 -0.124 0.000 3.383 123 G HA2 0.328 4.288 3.960 0.001 0.000 0.251 123 G HA3 0.328 4.288 3.960 0.001 0.000 0.251 123 G C 0.114 174.849 174.900 -0.275 0.000 1.203 123 G CA 0.471 45.479 45.100 -0.153 0.000 0.852 123 G HN 0.292 nan 8.290 nan 0.000 0.531 124 S N 1.957 117.436 115.700 -0.370 0.000 2.568 124 S HA 0.265 4.736 4.470 0.001 0.000 0.282 124 S C -1.744 172.518 174.600 -0.562 0.000 1.338 124 S CA -0.573 57.227 58.200 -0.668 0.000 1.045 124 S CB 1.322 64.022 63.200 -0.834 0.000 0.873 124 S HN 0.282 nan 8.310 nan 0.000 0.516 125 P HA 0.215 nan 4.420 nan 0.000 0.274 125 P C -0.684 176.509 177.300 -0.179 0.000 1.237 125 P CA -0.552 62.329 63.100 -0.364 0.000 0.793 125 P CB 0.552 32.017 31.700 -0.391 0.000 0.977 126 K N 0.769 121.121 120.400 -0.080 0.000 2.258 126 K HA 0.235 4.556 4.320 0.001 0.000 0.264 126 K C 0.161 176.760 176.600 -0.001 0.000 1.007 126 K CA -0.128 56.140 56.287 -0.032 0.000 0.941 126 K CB -0.012 32.510 32.500 0.035 0.000 0.966 126 K HN 0.281 nan 8.250 nan 0.000 0.480 127 F N 0.137 120.206 119.950 0.199 0.000 2.450 127 F HA 0.187 4.715 4.527 0.001 0.000 0.339 127 F C 1.691 177.568 175.800 0.129 0.000 1.146 127 F CA 0.796 58.897 58.000 0.168 0.000 1.267 127 F CB 0.595 39.631 39.000 0.060 0.000 1.178 127 F HN 0.845 nan 8.300 nan 0.000 0.585 128 G N 0.572 109.575 108.800 0.339 0.000 2.179 128 G HA2 -0.129 3.832 3.960 0.001 0.000 0.260 128 G HA3 -0.129 3.832 3.960 0.001 0.000 0.260 128 G C -0.393 174.577 174.900 0.116 0.000 0.977 128 G CA 0.061 45.268 45.100 0.179 0.000 0.641 128 G HN 1.220 nan 8.290 nan 0.000 0.533 129 V N -2.713 117.294 119.914 0.154 0.000 2.769 129 V HA 0.912 5.033 4.120 0.001 0.000 0.312 129 V C -2.568 173.615 176.094 0.148 0.000 1.061 129 V CA -2.835 59.528 62.300 0.106 0.000 0.931 129 V CB 2.232 34.102 31.823 0.078 0.000 1.010 129 V HN 0.020 nan 8.190 nan 0.000 0.433 130 P HA 0.593 nan 4.420 nan 0.000 0.271 130 P C -0.432 176.960 177.300 0.152 0.000 1.220 130 P CA 0.399 63.579 63.100 0.132 0.000 0.768 130 P CB 0.991 32.735 31.700 0.072 0.000 0.848 131 A N 2.273 125.233 122.820 0.234 0.000 2.602 131 A HA 0.512 4.833 4.320 0.001 0.000 0.290 131 A C -1.329 176.367 177.584 0.188 0.000 1.114 131 A CA -0.545 51.585 52.037 0.155 0.000 0.683 131 A CB 0.921 19.970 19.000 0.082 0.000 1.281 131 A HN 0.398 nan 8.150 nan 0.000 0.416 132 D N -0.027 120.390 120.400 0.028 0.000 2.352 132 D HA 0.314 4.954 4.640 0.001 0.000 0.245 132 D C -0.609 175.707 176.300 0.026 0.000 1.224 132 D CA 0.253 54.296 54.000 0.071 0.000 0.879 132 D CB 0.131 40.951 40.800 0.034 0.000 1.057 132 D HN 0.400 nan 8.370 nan 0.000 0.491 133 W N 2.443 123.874 121.300 0.218 0.000 2.926 133 W HA 0.112 4.773 4.660 0.002 0.000 0.419 133 W C 1.948 178.549 176.519 0.137 0.000 0.993 133 W CA -0.164 57.325 57.345 0.241 0.000 2.025 133 W CB 0.337 29.939 29.460 0.237 0.000 1.152 133 W HN 0.445 nan 8.180 nan 0.000 0.659 134 T N -1.762 112.925 114.554 0.222 0.000 3.007 134 T HA 0.044 4.395 4.350 0.001 0.000 0.270 134 T C 0.869 175.605 174.700 0.061 0.000 1.107 134 T CA 0.671 62.854 62.100 0.138 0.000 1.118 134 T CB 0.050 68.975 68.868 0.096 0.000 0.889 134 T HN 0.017 nan 8.240 nan 0.000 0.506 135 R N 1.406 121.877 120.500 -0.049 0.000 2.854 135 R HA 0.489 4.830 4.340 0.001 0.000 0.271 135 R C -0.424 175.657 176.300 -0.365 0.000 0.994 135 R CA -1.053 54.943 56.100 -0.173 0.000 0.945 135 R CB 1.431 31.597 30.300 -0.224 0.000 1.194 135 R HN 0.538 nan 8.270 nan 0.000 0.476 136 E N 1.997 122.061 120.200 -0.226 0.000 2.418 136 E HA 0.054 4.405 4.350 0.001 0.000 0.261 136 E C -0.662 175.683 176.600 -0.426 0.000 1.070 136 E CA 0.037 56.352 56.400 -0.143 0.000 0.931 136 E CB 0.650 30.354 29.700 0.007 0.000 0.954 136 E HN 0.428 nan 8.360 nan 0.000 0.439 137 H N 0.906 120.052 119.070 0.126 0.000 2.821 137 H HA 0.446 5.002 4.556 0.001 0.000 0.373 137 H C -0.698 174.678 175.328 0.080 0.000 1.165 137 H CA -0.936 55.092 56.048 -0.033 0.000 1.154 137 H CB 1.822 31.428 29.762 -0.260 0.000 1.765 137 H HN 0.447 nan 8.280 nan 0.000 0.549 138 K N 1.689 122.042 120.400 -0.078 0.000 2.318 138 K HA 0.526 4.847 4.320 0.001 0.000 0.249 138 K C -1.284 175.063 176.600 -0.421 0.000 0.942 138 K CA -0.661 55.605 56.287 -0.035 0.000 0.808 138 K CB 2.114 34.616 32.500 0.003 0.000 1.189 138 K HN 0.365 nan 8.250 nan 0.000 0.428 139 Y N -0.634 119.805 120.300 0.232 0.000 2.524 139 Y HA 0.264 4.815 4.550 0.001 0.000 0.347 139 Y C -0.146 175.899 175.900 0.242 0.000 1.005 139 Y CA -0.877 57.360 58.100 0.229 0.000 1.025 139 Y CB 2.509 41.168 38.460 0.332 0.000 1.275 139 Y HN 0.437 nan 8.280 nan 0.000 0.460 140 S N 1.871 117.760 115.700 0.315 0.000 2.438 140 S HA 0.731 5.202 4.470 0.001 0.000 0.316 140 S C -0.757 174.017 174.600 0.291 0.000 1.084 140 S CA -0.416 57.946 58.200 0.269 0.000 1.107 140 S CB 0.056 63.353 63.200 0.162 0.000 0.981 140 S HN 0.450 nan 8.310 nan 0.000 0.466 144 A N 0.211 123.054 122.820 0.039 0.000 2.024 144 A HA -0.050 4.270 4.320 0.001 0.000 0.220 144 A C 1.315 178.917 177.584 0.030 0.000 1.164 144 A CA 2.460 54.515 52.037 0.031 0.000 0.643 144 A CB -0.606 18.409 19.000 0.024 0.000 0.806 144 A HN 1.210 nan 8.150 nan 0.000 0.451 145 D N -2.071 118.348 120.400 0.031 0.000 2.328 145 D HA 0.258 4.898 4.640 0.001 0.000 0.226 145 D C 1.116 177.434 176.300 0.031 0.000 1.066 145 D CA 0.951 54.968 54.000 0.028 0.000 0.861 145 D CB -0.515 40.300 40.800 0.026 0.000 0.912 145 D HN 0.783 nan 8.370 nan 0.000 0.521 146 G N -0.383 108.439 108.800 0.037 0.000 2.175 146 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 146 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 146 G C 0.327 175.254 174.900 0.045 0.000 0.982 146 G CA 0.210 45.333 45.100 0.039 0.000 0.641 146 G HN 0.429 nan 8.290 nan 0.000 0.527 147 T N 2.209 116.792 114.554 0.049 0.000 2.779 147 T HA 0.457 4.808 4.350 0.001 0.000 0.296 147 T C 0.406 175.150 174.700 0.073 0.000 0.938 147 T CA 0.333 62.466 62.100 0.054 0.000 1.119 147 T CB 1.074 69.973 68.868 0.052 0.000 0.891 147 T HN 0.371 nan 8.240 nan 0.000 0.526 148 K N 2.889 123.333 120.400 0.073 0.000 2.138 148 K HA 0.516 4.837 4.320 0.001 0.000 0.263 148 K C -0.115 176.544 176.600 0.099 0.000 0.965 148 K CA -0.800 55.544 56.287 0.096 0.000 0.868 148 K CB 1.607 34.157 32.500 0.083 0.000 1.083 148 K HN 0.388 nan 8.250 nan 0.000 0.443 149 K N 3.469 123.960 120.400 0.151 0.000 2.471 149 K HA 0.293 4.614 4.320 0.001 0.000 0.252 149 K C -0.767 175.923 176.600 0.150 0.000 0.938 149 K CA -0.685 55.668 56.287 0.111 0.000 0.796 149 K CB 0.956 33.541 32.500 0.142 0.000 1.161 149 K HN 0.418 nan 8.250 nan 0.000 0.425 150 I N 3.847 124.431 120.570 0.025 0.000 2.496 150 I HA 0.125 4.296 4.170 0.001 0.000 0.285 150 I C -0.511 175.581 176.117 -0.042 0.000 1.080 150 I CA -0.038 61.303 61.300 0.067 0.000 1.404 150 I CB 0.139 38.155 38.000 0.027 0.000 1.403 150 I HN 0.603 nan 8.210 nan 0.000 0.539 151 W N 4.373 125.783 121.300 0.182 0.000 2.656 151 W HA 0.386 5.046 4.660 0.001 0.000 0.327 151 W C -0.179 176.499 176.519 0.265 0.000 1.041 151 W CA -0.410 57.062 57.345 0.212 0.000 1.229 151 W CB 1.917 31.519 29.460 0.236 0.000 1.397 151 W HN 0.296 nan 8.180 nan 0.000 0.479 152 T N 3.018 117.831 114.554 0.432 0.000 2.771 152 T HA 0.492 4.842 4.350 0.001 0.000 0.281 152 T C -0.704 174.267 174.700 0.451 0.000 0.982 152 T CA -0.529 61.796 62.100 0.374 0.000 0.978 152 T CB 0.946 69.938 68.868 0.208 0.000 0.930 152 T HN 0.083 nan 8.240 nan 0.000 0.447 153 V N 4.182 124.413 119.914 0.528 0.000 2.384 153 V HA 0.583 4.704 4.120 0.001 0.000 0.287 153 V C -0.091 176.284 176.094 0.468 0.000 1.020 153 V CA -0.799 61.809 62.300 0.514 0.000 0.850 153 V CB 1.464 33.702 31.823 0.692 0.000 0.987 153 V HN 0.639 nan 8.190 nan 0.000 0.436 154 K N 4.702 125.277 120.400 0.292 0.000 2.376 154 K HA 0.754 5.074 4.320 0.001 0.000 0.257 154 K C -1.037 175.650 176.600 0.145 0.000 0.939 154 K CA -0.538 55.885 56.287 0.226 0.000 0.809 154 K CB 1.900 34.481 32.500 0.134 0.000 1.121 154 K HN 0.579 nan 8.250 nan 0.000 0.425 155 V N 0.407 120.435 119.914 0.190 0.000 2.823 155 V HA 0.880 5.001 4.120 0.001 0.000 0.312 155 V C -0.631 175.526 176.094 0.105 0.000 1.072 155 V CA -0.345 62.001 62.300 0.076 0.000 0.937 155 V CB 1.555 33.478 31.823 0.166 0.000 1.013 155 V HN 0.924 nan 8.190 nan 0.000 0.430 156 T N 1.419 115.983 114.554 0.016 0.000 2.901 156 T HA 0.803 5.153 4.350 0.001 0.000 0.293 156 T C -1.225 173.530 174.700 0.091 0.000 1.084 156 T CA -0.713 61.425 62.100 0.062 0.000 1.008 156 T CB 1.824 70.702 68.868 0.016 0.000 1.170 156 T HN 1.164 nan 8.240 nan 0.000 0.509 157 L N 2.021 123.310 121.223 0.111 0.000 2.343 157 L HA 0.609 4.950 4.340 0.001 0.000 0.278 157 L C -1.380 175.533 176.870 0.071 0.000 0.996 157 L CA -0.685 54.230 54.840 0.126 0.000 0.831 157 L CB 1.245 43.388 42.059 0.140 0.000 1.232 157 L HN 0.676 nan 8.230 nan 0.000 0.413 158 N N 5.400 124.132 118.700 0.054 0.000 2.439 158 N HA 0.523 5.264 4.740 0.001 0.000 0.249 158 N C -0.840 174.691 175.510 0.034 0.000 1.003 158 N CA -0.278 52.791 53.050 0.032 0.000 0.942 158 N CB 0.970 39.465 38.487 0.014 0.000 1.115 158 N HN 0.651 nan 8.380 nan 0.000 0.505 159 K N 0.000 120.417 120.400 0.028 0.000 2.780 159 K HA 0.000 4.321 4.320 0.001 0.000 0.191 159 K CA 0.000 56.300 56.287 0.021 0.000 0.838 159 K CB 0.000 32.514 32.500 0.023 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543