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 1vbz_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.008 0.000 1.155 4 P CA 0.000 63.103 63.100 0.004 0.000 0.800 4 P CB 0.000 31.701 31.700 0.002 0.000 0.726 5 E N 0.359 120.568 120.200 0.015 0.000 2.504 5 E HA 0.402 4.752 4.350 0.000 0.000 0.266 5 E C 0.103 176.724 176.600 0.034 0.000 1.239 5 E CA 0.566 56.983 56.400 0.028 0.000 1.064 5 E CB -0.142 29.582 29.700 0.039 0.000 0.996 5 E HN 0.522 nan 8.360 nan 0.000 0.479 6 T N 1.569 116.162 114.554 0.065 0.000 2.943 6 T HA 0.592 4.942 4.350 0.000 0.000 0.284 6 T C 0.131 174.877 174.700 0.077 0.000 1.015 6 T CA -0.859 61.284 62.100 0.071 0.000 1.042 6 T CB 0.918 69.848 68.868 0.104 0.000 1.055 6 T HN 0.450 nan 8.240 nan 0.000 0.500 7 R N 1.293 121.787 120.500 -0.011 0.000 2.560 7 R HA 0.367 4.707 4.340 0.000 0.000 0.270 7 R C -2.565 173.491 176.300 -0.407 0.000 1.074 7 R CA -2.464 53.557 56.100 -0.131 0.000 1.140 7 R CB -0.501 29.729 30.300 -0.116 0.000 1.073 7 R HN 0.382 nan 8.270 nan 0.000 0.527 8 P HA -0.020 nan 4.420 nan 0.000 0.265 8 P C -0.306 176.489 177.300 -0.840 0.000 1.187 8 P CA 0.527 62.679 63.100 -1.580 0.000 0.766 8 P CB 0.481 31.691 31.700 -0.818 0.000 0.820 9 N N 0.758 119.066 118.700 -0.653 0.000 2.494 9 N HA 0.135 4.875 4.740 0.000 0.000 0.270 9 N C 0.381 175.947 175.510 0.094 0.000 1.285 9 N CA -0.438 52.568 53.050 -0.074 0.000 0.812 9 N CB 0.875 39.435 38.487 0.122 0.000 1.557 9 N HN 0.340 nan 8.380 nan 0.000 0.487 10 H N -0.362 118.776 119.070 0.114 0.000 2.491 10 H HA 0.107 4.663 4.556 0.000 0.000 0.290 10 H C -0.001 175.471 175.328 0.240 0.000 1.050 10 H CA 1.251 57.395 56.048 0.161 0.000 1.309 10 H CB 0.434 30.265 29.762 0.116 0.000 1.392 10 H HN 0.231 nan 8.280 nan 0.000 0.554 11 T N 1.685 116.445 114.554 0.343 0.000 2.797 11 T HA 0.420 4.770 4.350 0.000 0.000 0.279 11 T C -0.053 174.822 174.700 0.292 0.000 0.991 11 T CA -0.770 61.509 62.100 0.299 0.000 0.979 11 T CB 1.261 70.296 68.868 0.279 0.000 0.943 11 T HN 0.187 nan 8.240 nan 0.000 0.444 12 I N 1.166 121.851 120.570 0.191 0.000 2.359 12 I HA 0.620 4.790 4.170 0.000 0.000 0.294 12 I C -0.765 175.347 176.117 -0.008 0.000 0.987 12 I CA -1.187 60.147 61.300 0.056 0.000 1.225 12 I CB 0.839 38.785 38.000 -0.089 0.000 1.366 12 I HN 0.578 nan 8.210 nan 0.000 0.466 13 Y N 7.357 127.561 120.300 -0.161 0.000 2.341 13 Y HA 0.727 5.277 4.550 0.000 0.000 0.340 13 Y C -0.978 174.743 175.900 -0.299 0.000 0.997 13 Y CA -0.628 57.257 58.100 -0.358 0.000 1.149 13 Y CB 0.907 39.178 38.460 -0.315 0.000 1.171 13 Y HN 0.571 nan 8.280 nan 0.000 0.494 14 I N 7.577 127.638 120.570 -0.849 0.000 2.530 14 I HA 0.415 4.585 4.170 0.000 0.000 0.297 14 I C -0.766 174.899 176.117 -0.754 0.000 1.011 14 I CA -0.857 60.089 61.300 -0.590 0.000 1.107 14 I CB 1.834 39.636 38.000 -0.331 0.000 1.285 14 I HN 0.775 nan 8.210 nan 0.000 0.436 15 N N 4.118 122.563 118.700 -0.424 0.000 3.204 15 N HA 0.273 5.013 4.740 0.000 0.000 0.285 15 N C -0.343 175.121 175.510 -0.076 0.000 1.536 15 N CA -0.796 52.087 53.050 -0.278 0.000 0.832 15 N CB 1.398 39.747 38.487 -0.230 0.000 1.645 15 N HN 0.771 nan 8.380 nan 0.000 0.586 16 N N -1.049 117.638 118.700 -0.022 0.000 2.815 16 N HA -0.153 4.587 4.740 0.000 0.000 0.249 16 N C -1.201 174.344 175.510 0.059 0.000 1.114 16 N CA 0.054 53.120 53.050 0.025 0.000 0.717 16 N CB -0.944 37.565 38.487 0.036 0.000 1.074 16 N HN 0.488 nan 8.380 nan 0.000 0.555 17 L N 0.639 121.895 121.223 0.055 0.000 2.439 17 L HA 0.253 4.593 4.340 0.000 0.000 0.259 17 L C 1.199 178.118 176.870 0.082 0.000 1.129 17 L CA -0.654 54.262 54.840 0.127 0.000 0.803 17 L CB 0.535 42.667 42.059 0.122 0.000 1.161 17 L HN 0.173 nan 8.230 nan 0.000 0.462 18 N N 1.356 120.107 118.700 0.085 0.000 2.416 18 N HA -0.038 4.702 4.740 0.000 0.000 0.265 18 N C 0.445 175.915 175.510 -0.068 0.000 1.195 18 N CA 0.262 53.306 53.050 -0.010 0.000 0.943 18 N CB 0.787 39.237 38.487 -0.061 0.000 1.115 18 N HN 0.572 nan 8.380 nan 0.000 0.481 19 E N 2.658 122.834 120.200 -0.040 0.000 2.515 19 E HA -0.112 4.238 4.350 0.000 0.000 0.201 19 E C 0.929 177.489 176.600 -0.066 0.000 1.071 19 E CA 0.624 56.999 56.400 -0.042 0.000 0.880 19 E CB 0.085 29.775 29.700 -0.017 0.000 0.828 19 E HN 0.666 nan 8.360 nan 0.000 0.540 20 K N 0.761 121.103 120.400 -0.096 0.000 2.446 20 K HA 0.167 4.487 4.320 0.000 0.000 0.203 20 K C 0.109 176.616 176.600 -0.155 0.000 1.027 20 K CA 0.167 56.394 56.287 -0.100 0.000 1.166 20 K CB -0.143 32.310 32.500 -0.079 0.000 0.869 20 K HN -0.074 nan 8.250 nan 0.000 0.504 21 I N 1.990 122.431 120.570 -0.214 0.000 2.354 21 I HA 0.219 4.389 4.170 0.000 0.000 0.292 21 I C 0.044 176.072 176.117 -0.149 0.000 0.989 21 I CA -1.493 59.641 61.300 -0.277 0.000 1.188 21 I CB 1.879 39.531 38.000 -0.581 0.000 1.342 21 I HN 0.138 nan 8.210 nan 0.000 0.457 22 K N 5.509 125.847 120.400 -0.102 0.000 2.489 22 K HA -0.037 4.283 4.320 0.000 0.000 0.278 22 K C 1.228 177.812 176.600 -0.028 0.000 1.000 22 K CA -0.022 56.235 56.287 -0.049 0.000 1.012 22 K CB 0.736 33.218 32.500 -0.030 0.000 0.903 22 K HN 0.496 nan 8.250 nan 0.000 0.485 23 K N 2.671 123.066 120.400 -0.008 0.000 2.052 23 K HA -0.346 3.974 4.320 0.000 0.000 0.215 23 K C 1.470 178.088 176.600 0.030 0.000 1.053 23 K CA 2.588 58.883 56.287 0.015 0.000 0.934 23 K CB -0.161 32.349 32.500 0.017 0.000 0.717 23 K HN 0.686 nan 8.250 nan 0.000 0.450 24 D N -0.056 120.359 120.400 0.024 0.000 2.103 24 D HA -0.238 4.402 4.640 0.000 0.000 0.190 24 D C 1.970 178.303 176.300 0.054 0.000 0.997 24 D CA 1.989 56.009 54.000 0.033 0.000 0.833 24 D CB -0.106 40.707 40.800 0.022 0.000 0.961 24 D HN 0.417 nan 8.370 nan 0.000 0.447 25 E N -0.803 119.427 120.200 0.050 0.000 2.049 25 E HA -0.227 4.123 4.350 0.000 0.000 0.198 25 E C 2.213 178.898 176.600 0.142 0.000 1.007 25 E CA 0.966 57.416 56.400 0.083 0.000 0.809 25 E CB -0.288 29.445 29.700 0.055 0.000 0.749 25 E HN 0.306 nan 8.360 nan 0.000 0.450 26 L N 1.645 122.933 121.223 0.108 0.000 2.013 26 L HA -0.229 4.111 4.340 0.000 0.000 0.212 26 L C 2.076 179.093 176.870 0.245 0.000 1.073 26 L CA 2.027 56.983 54.840 0.192 0.000 0.753 26 L CB -0.430 41.690 42.059 0.102 0.000 0.890 26 L HN 0.021 nan 8.230 nan 0.000 0.432 27 K N -0.747 119.748 120.400 0.159 0.000 2.103 27 K HA -0.177 4.143 4.320 0.000 0.000 0.207 27 K C 2.061 178.770 176.600 0.182 0.000 1.048 27 K CA 1.549 57.924 56.287 0.147 0.000 0.930 27 K CB -0.123 32.426 32.500 0.082 0.000 0.716 27 K HN 0.395 nan 8.250 nan 0.000 0.444 28 K N 0.322 120.826 120.400 0.172 0.000 2.007 28 K HA -0.028 4.292 4.320 0.000 0.000 0.206 28 K C 2.386 179.139 176.600 0.255 0.000 1.047 28 K CA 1.181 57.576 56.287 0.181 0.000 0.937 28 K CB -0.168 32.409 32.500 0.129 0.000 0.718 28 K HN -0.025 nan 8.250 nan 0.000 0.438 29 S N 2.029 117.905 115.700 0.293 0.000 2.359 29 S HA -0.159 4.311 4.470 0.000 0.000 0.223 29 S C 2.112 176.963 174.600 0.417 0.000 1.039 29 S CA 1.313 59.727 58.200 0.357 0.000 1.042 29 S CB -0.465 63.002 63.200 0.445 0.000 0.915 29 S HN 0.174 nan 8.310 nan 0.000 0.439 30 L N 0.431 121.943 121.223 0.483 0.000 1.997 30 L HA -0.249 4.091 4.340 0.000 0.000 0.216 30 L C 2.488 179.541 176.870 0.304 0.000 1.074 30 L CA 2.026 57.075 54.840 0.349 0.000 0.763 30 L CB -0.670 41.585 42.059 0.327 0.000 0.890 30 L HN 0.398 nan 8.230 nan 0.000 0.434 31 H N -0.375 118.810 119.070 0.191 0.000 2.422 31 H HA -0.163 4.393 4.556 0.000 0.000 0.298 31 H C 2.047 177.439 175.328 0.107 0.000 1.098 31 H CA 1.356 57.488 56.048 0.140 0.000 1.315 31 H CB 0.068 29.884 29.762 0.091 0.000 1.382 31 H HN 0.355 nan 8.280 nan 0.000 0.523 32 A N 0.661 123.546 122.820 0.108 0.000 1.933 32 A HA -0.087 4.233 4.320 0.000 0.000 0.218 32 A C 2.374 179.893 177.584 -0.108 0.000 1.175 32 A CA 1.648 53.692 52.037 0.011 0.000 0.628 32 A CB -0.718 18.332 19.000 0.083 0.000 0.814 32 A HN 0.705 nan 8.150 nan 0.000 0.444 33 I N -6.769 113.707 120.570 -0.157 0.000 3.854 33 I HA 0.278 4.448 4.170 0.000 0.000 0.312 33 I C 1.536 177.371 176.117 -0.470 0.000 1.273 33 I CA 0.501 61.572 61.300 -0.381 0.000 1.298 33 I CB 0.025 37.684 38.000 -0.568 0.000 1.071 33 I HN 0.036 nan 8.210 nan 0.000 0.428 34 F N 2.167 122.084 119.950 -0.055 0.000 2.714 34 F HA 0.116 4.643 4.527 0.000 0.000 0.294 34 F C 2.746 178.633 175.800 0.145 0.000 1.120 34 F CA 0.710 58.816 58.000 0.177 0.000 1.398 34 F CB -0.087 39.032 39.000 0.199 0.000 1.120 34 F HN 0.129 nan 8.300 nan 0.000 0.589 35 S N 1.244 116.924 115.700 -0.033 0.000 2.400 35 S HA -0.287 4.183 4.470 0.000 0.000 0.232 35 S C 1.975 176.559 174.600 -0.027 0.000 1.025 35 S CA 1.337 59.460 58.200 -0.129 0.000 0.993 35 S CB -0.828 62.076 63.200 -0.494 0.000 0.808 35 S HN 0.556 nan 8.310 nan 0.000 0.478 36 R N 0.217 120.604 120.500 -0.190 0.000 2.293 36 R HA 0.111 4.451 4.340 0.000 0.000 0.219 36 R C 1.058 177.170 176.300 -0.315 0.000 1.091 36 R CA 1.135 57.055 56.100 -0.301 0.000 1.004 36 R CB -0.930 29.081 30.300 -0.481 0.000 0.865 36 R HN 0.440 nan 8.270 nan 0.000 0.469 37 F N 0.632 120.629 119.950 0.078 0.000 2.789 37 F HA 0.380 4.907 4.527 0.000 0.000 0.300 37 F C 1.153 176.937 175.800 -0.026 0.000 1.132 37 F CA 0.619 58.611 58.000 -0.012 0.000 1.404 37 F CB 0.528 39.471 39.000 -0.095 0.000 1.114 37 F HN 0.340 nan 8.300 nan 0.000 0.584 38 G N -0.294 108.675 108.800 0.281 0.000 2.333 38 G HA2 -0.013 3.947 3.960 0.000 0.000 0.330 38 G HA3 -0.013 3.947 3.960 0.000 0.000 0.330 38 G C -1.257 173.873 174.900 0.382 0.000 1.465 38 G CA -1.174 44.083 45.100 0.262 0.000 0.996 38 G HN -0.067 nan 8.290 nan 0.000 0.655 39 Q N -0.778 119.183 119.800 0.269 0.000 2.326 39 Q HA 0.209 4.549 4.340 0.000 0.000 0.314 39 Q C -0.093 176.069 176.000 0.270 0.000 1.091 39 Q CA 0.618 56.558 55.803 0.230 0.000 0.974 39 Q CB 0.249 29.085 28.738 0.164 0.000 1.220 39 Q HN 0.429 nan 8.270 nan 0.000 0.398 40 I N 5.218 125.886 120.570 0.165 0.000 2.389 40 I HA 0.037 4.208 4.170 0.000 0.000 0.288 40 I C 0.801 176.931 176.117 0.022 0.000 0.999 40 I CA -0.374 60.935 61.300 0.015 0.000 1.129 40 I CB 1.359 39.350 38.000 -0.016 0.000 1.288 40 I HN 0.706 nan 8.210 nan 0.000 0.444 41 L N 3.868 125.088 121.223 -0.004 0.000 2.156 41 L HA 0.068 4.408 4.340 0.000 0.000 0.208 41 L C 0.251 177.106 176.870 -0.025 0.000 1.095 41 L CA 1.164 56.002 54.840 -0.002 0.000 0.770 41 L CB -0.185 41.874 42.059 -0.001 0.000 0.914 41 L HN 0.673 nan 8.230 nan 0.000 0.439 42 D N -2.107 118.264 120.400 -0.048 0.000 2.926 42 D HA 0.338 4.978 4.640 0.000 0.000 0.272 42 D C -1.556 174.716 176.300 -0.046 0.000 1.172 42 D CA -0.480 53.495 54.000 -0.042 0.000 0.731 42 D CB 1.142 41.924 40.800 -0.030 0.000 1.282 42 D HN -0.153 nan 8.370 nan 0.000 0.430 43 I N 1.678 122.238 120.570 -0.018 0.000 2.499 43 I HA 0.397 4.567 4.170 0.000 0.000 0.288 43 I C -0.963 175.178 176.117 0.041 0.000 1.048 43 I CA -0.886 60.418 61.300 0.006 0.000 1.062 43 I CB 1.649 39.664 38.000 0.024 0.000 1.238 43 I HN 0.191 nan 8.210 nan 0.000 0.426 44 L N 7.400 128.678 121.223 0.090 0.000 2.313 44 L HA 0.605 4.945 4.340 0.000 0.000 0.283 44 L C -0.301 176.663 176.870 0.157 0.000 1.013 44 L CA -0.560 54.343 54.840 0.105 0.000 0.816 44 L CB 1.727 43.833 42.059 0.079 0.000 1.236 44 L HN 0.233 nan 8.230 nan 0.000 0.419 45 V N 1.814 121.792 119.914 0.106 0.000 2.789 45 V HA 0.811 4.931 4.120 0.000 0.000 0.311 45 V C -0.562 175.580 176.094 0.079 0.000 1.073 45 V CA -0.463 61.895 62.300 0.098 0.000 0.921 45 V CB 2.384 34.251 31.823 0.074 0.000 1.009 45 V HN 0.752 nan 8.190 nan 0.000 0.426 46 S N 3.009 118.757 115.700 0.080 0.000 2.541 46 S HA 0.556 5.026 4.470 0.000 0.000 0.271 46 S C -0.110 174.518 174.600 0.047 0.000 1.133 46 S CA -0.733 57.503 58.200 0.061 0.000 0.876 46 S CB 1.764 65.008 63.200 0.073 0.000 1.105 46 S HN 0.687 nan 8.310 nan 0.000 0.470 47 R N 1.771 122.290 120.500 0.031 0.000 2.507 47 R HA 0.250 4.591 4.340 0.000 0.000 0.298 47 R C 0.138 176.451 176.300 0.022 0.000 0.999 47 R CA -0.141 55.972 56.100 0.020 0.000 1.082 47 R CB 0.337 30.642 30.300 0.008 0.000 1.246 47 R HN 0.572 nan 8.270 nan 0.000 0.553 48 S N 1.260 116.978 115.700 0.031 0.000 2.596 48 S HA -0.015 4.455 4.470 0.000 0.000 0.260 48 S C 1.409 176.028 174.600 0.031 0.000 1.336 48 S CA -0.569 57.649 58.200 0.029 0.000 0.993 48 S CB 0.886 64.107 63.200 0.034 0.000 0.923 48 S HN 0.135 nan 8.310 nan 0.000 0.567 49 L N 1.339 122.578 121.223 0.027 0.000 2.043 49 L HA -0.119 4.221 4.340 0.000 0.000 0.212 49 L C 2.163 179.055 176.870 0.037 0.000 1.075 49 L CA 1.925 56.781 54.840 0.027 0.000 0.752 49 L CB -0.580 41.493 42.059 0.023 0.000 0.891 49 L HN 0.776 nan 8.230 nan 0.000 0.432 50 K N -1.926 118.501 120.400 0.045 0.000 2.186 50 K HA -0.027 4.293 4.320 0.000 0.000 0.202 50 K C 1.579 178.228 176.600 0.082 0.000 1.052 50 K CA 0.826 57.148 56.287 0.059 0.000 0.965 50 K CB 0.121 32.655 32.500 0.057 0.000 0.746 50 K HN 0.267 nan 8.250 nan 0.000 0.457 51 M N 1.621 121.272 119.600 0.084 0.000 2.382 51 M HA 0.070 4.550 4.480 0.000 0.000 0.247 51 M C 0.195 176.542 176.300 0.078 0.000 1.104 51 M CA 0.122 55.489 55.300 0.111 0.000 1.030 51 M CB 0.044 32.725 32.600 0.135 0.000 1.424 51 M HN 0.077 nan 8.290 nan 0.000 0.486 52 R N 0.330 120.861 120.500 0.052 0.000 2.811 52 R HA 0.284 4.624 4.340 0.000 0.000 0.265 52 R C 0.961 177.273 176.300 0.020 0.000 1.026 52 R CA 1.012 57.130 56.100 0.031 0.000 1.142 52 R CB -0.257 30.055 30.300 0.020 0.000 1.027 52 R HN 0.330 nan 8.270 nan 0.000 0.465 53 G N 0.574 109.378 108.800 0.006 0.000 2.168 53 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 53 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 53 G C -0.366 174.506 174.900 -0.047 0.000 0.977 53 G CA 0.847 45.944 45.100 -0.005 0.000 0.659 53 G HN 0.710 nan 8.290 nan 0.000 0.533 54 Q N -1.071 118.684 119.800 -0.075 0.000 2.544 54 Q HA 0.881 5.221 4.340 0.000 0.000 0.291 54 Q C -0.239 175.636 176.000 -0.210 0.000 1.068 54 Q CA -0.278 55.382 55.803 -0.239 0.000 0.785 54 Q CB 2.266 30.835 28.738 -0.282 0.000 1.481 54 Q HN 1.267 nan 8.270 nan 0.000 0.430 55 A N 0.396 122.965 122.820 -0.418 0.000 2.612 55 A HA 0.785 5.105 4.320 0.000 0.000 0.293 55 A C -1.997 175.316 177.584 -0.451 0.000 1.075 55 A CA -0.593 51.303 52.037 -0.235 0.000 0.680 55 A CB 1.089 20.025 19.000 -0.108 0.000 1.279 55 A HN 0.523 nan 8.150 nan 0.000 0.411 56 F N 1.111 121.018 119.950 -0.073 0.000 2.434 56 F HA 0.480 5.007 4.527 0.000 0.000 0.355 56 F C 0.006 175.746 175.800 -0.100 0.000 1.115 56 F CA -0.526 57.447 58.000 -0.044 0.000 1.010 56 F CB 2.119 41.133 39.000 0.022 0.000 1.234 56 F HN 0.299 nan 8.300 nan 0.000 0.439 57 V N 5.403 125.279 119.914 -0.063 0.000 2.432 57 V HA 0.326 4.446 4.120 0.000 0.000 0.275 57 V C 0.222 176.209 176.094 -0.179 0.000 1.043 57 V CA -0.492 61.672 62.300 -0.226 0.000 0.925 57 V CB 1.317 32.832 31.823 -0.513 0.000 0.985 57 V HN 0.486 nan 8.190 nan 0.000 0.466 58 I N 5.855 126.313 120.570 -0.186 0.000 2.359 58 I HA 0.385 4.555 4.170 0.000 0.000 0.284 58 I C -0.508 175.532 176.117 -0.129 0.000 1.018 58 I CA -0.147 61.113 61.300 -0.066 0.000 1.173 58 I CB 0.693 38.694 38.000 0.003 0.000 1.326 58 I HN 0.379 nan 8.210 nan 0.000 0.462 59 F N 4.913 124.926 119.950 0.105 0.000 2.371 59 F HA 0.241 4.768 4.527 0.000 0.000 0.329 59 F C 1.571 177.474 175.800 0.171 0.000 1.107 59 F CA -0.291 57.784 58.000 0.125 0.000 1.137 59 F CB 1.039 40.107 39.000 0.113 0.000 1.214 59 F HN 0.414 nan 8.300 nan 0.000 0.536 60 K N 0.745 121.362 120.400 0.362 0.000 2.062 60 K HA -0.027 4.293 4.320 0.000 0.000 0.205 60 K C -0.279 176.544 176.600 0.372 0.000 1.051 60 K CA 1.305 57.747 56.287 0.259 0.000 0.941 60 K CB 0.107 32.715 32.500 0.179 0.000 0.719 60 K HN 0.646 nan 8.250 nan 0.000 0.440 61 E N 0.372 120.763 120.200 0.319 0.000 2.176 61 E HA 0.082 4.432 4.350 0.000 0.000 0.267 61 E C 0.749 177.387 176.600 0.062 0.000 0.893 61 E CA -0.442 56.082 56.400 0.208 0.000 0.761 61 E CB 2.174 31.941 29.700 0.112 0.000 1.133 61 E HN -0.115 nan 8.360 nan 0.000 0.409 62 V N 2.074 121.874 119.914 -0.191 0.000 2.527 62 V HA -0.343 3.777 4.120 0.000 0.000 0.255 62 V C 2.275 178.294 176.094 -0.125 0.000 1.081 62 V CA 2.467 64.599 62.300 -0.280 0.000 1.092 62 V CB -1.008 30.557 31.823 -0.431 0.000 0.673 62 V HN 0.759 nan 8.190 nan 0.000 0.470 63 S N -0.349 115.294 115.700 -0.096 0.000 2.383 63 S HA -0.191 4.279 4.470 0.000 0.000 0.227 63 S C 2.048 176.558 174.600 -0.150 0.000 1.026 63 S CA 1.483 59.632 58.200 -0.085 0.000 0.981 63 S CB -0.533 62.637 63.200 -0.049 0.000 0.818 63 S HN 0.524 nan 8.310 nan 0.000 0.472 64 S N 2.650 118.230 115.700 -0.200 0.000 2.353 64 S HA -0.036 4.434 4.470 0.000 0.000 0.222 64 S C 2.413 176.492 174.600 -0.868 0.000 1.035 64 S CA 1.295 59.222 58.200 -0.456 0.000 1.025 64 S CB -1.059 61.881 63.200 -0.433 0.000 0.902 64 S HN 0.805 nan 8.310 nan 0.000 0.440 65 A N 1.256 123.655 122.820 -0.702 0.000 1.873 65 A HA -0.176 4.144 4.320 0.000 0.000 0.218 65 A C 2.366 179.760 177.584 -0.317 0.000 1.193 65 A CA 2.341 54.119 52.037 -0.432 0.000 0.629 65 A CB -1.591 17.477 19.000 0.112 0.000 0.826 65 A HN 0.499 nan 8.150 nan 0.000 0.447 66 T N 0.141 114.626 114.554 -0.115 0.000 2.635 66 T HA -0.193 4.157 4.350 0.000 0.000 0.267 66 T C 1.914 176.481 174.700 -0.220 0.000 1.040 66 T CA 1.844 63.914 62.100 -0.050 0.000 1.156 66 T CB -0.550 68.350 68.868 0.053 0.000 0.863 66 T HN 0.594 nan 8.240 nan 0.000 0.430 67 N N 1.036 119.580 118.700 -0.260 0.000 2.018 67 N HA -0.077 4.663 4.740 0.000 0.000 0.196 67 N C 2.022 177.139 175.510 -0.654 0.000 1.043 67 N CA 1.550 54.426 53.050 -0.290 0.000 0.856 67 N CB -0.543 37.869 38.487 -0.125 0.000 1.042 67 N HN 0.400 nan 8.380 nan 0.000 0.423 68 A N 0.166 122.327 122.820 -1.098 0.000 1.948 68 A HA -0.150 4.170 4.320 0.000 0.000 0.220 68 A C 2.057 179.264 177.584 -0.628 0.000 1.177 68 A CA 1.185 52.335 52.037 -1.479 0.000 0.636 68 A CB -0.777 17.694 19.000 -0.882 0.000 0.815 68 A HN 0.325 nan 8.150 nan 0.000 0.449 69 L N -0.110 120.835 121.223 -0.463 0.000 1.988 69 L HA -0.102 4.238 4.340 0.000 0.000 0.207 69 L C 2.419 179.144 176.870 -0.242 0.000 1.071 69 L CA 2.119 56.754 54.840 -0.341 0.000 0.744 69 L CB -0.981 40.797 42.059 -0.469 0.000 0.893 69 L HN 0.387 nan 8.230 nan 0.000 0.433 70 R N -0.952 119.415 120.500 -0.221 0.000 2.120 70 R HA -0.089 4.251 4.340 0.000 0.000 0.234 70 R C 2.126 178.368 176.300 -0.097 0.000 1.123 70 R CA 1.458 57.481 56.100 -0.129 0.000 0.975 70 R CB -0.349 29.896 30.300 -0.092 0.000 0.866 70 R HN 0.442 nan 8.270 nan 0.000 0.446 71 S N 0.320 115.930 115.700 -0.149 0.000 2.377 71 S HA 0.036 4.506 4.470 0.000 0.000 0.223 71 S C 1.631 176.225 174.600 -0.009 0.000 1.030 71 S CA 0.843 59.017 58.200 -0.044 0.000 0.970 71 S CB 0.166 63.401 63.200 0.058 0.000 0.830 71 S HN 0.167 nan 8.310 nan 0.000 0.473 72 M N 1.268 120.830 119.600 -0.064 0.000 2.428 72 M HA 0.278 4.758 4.480 0.000 0.000 0.239 72 M C 0.470 176.813 176.300 0.071 0.000 1.121 72 M CA 0.063 55.348 55.300 -0.026 0.000 1.019 72 M CB -1.225 31.320 32.600 -0.091 0.000 1.485 72 M HN 0.215 nan 8.290 nan 0.000 0.484 73 Q N 1.548 121.368 119.800 0.033 0.000 2.263 73 Q HA 0.310 4.650 4.340 0.000 0.000 0.289 73 Q C 1.154 177.206 176.000 0.086 0.000 1.061 73 Q CA 1.743 57.571 55.803 0.041 0.000 0.927 73 Q CB 0.139 28.875 28.738 -0.002 0.000 1.154 73 Q HN 0.666 nan 8.270 nan 0.000 0.378 74 G N 3.550 112.406 108.800 0.094 0.000 2.184 74 G HA2 -0.337 3.624 3.960 0.000 0.000 0.264 74 G HA3 -0.337 3.624 3.960 0.000 0.000 0.264 74 G C -0.125 174.853 174.900 0.129 0.000 0.975 74 G CA 0.057 45.212 45.100 0.091 0.000 0.642 74 G HN 0.684 nan 8.290 nan 0.000 0.536 75 F N 2.669 122.626 119.950 0.012 0.000 2.578 75 F HA 0.479 5.007 4.527 0.000 0.000 0.381 75 F C -1.663 174.173 175.800 0.059 0.000 1.069 75 F CA -1.770 56.238 58.000 0.012 0.000 1.231 75 F CB 0.766 39.745 39.000 -0.037 0.000 1.086 75 F HN -0.055 nan 8.300 nan 0.000 0.564 76 P HA 0.044 nan 4.420 nan 0.000 0.269 76 P C -1.294 175.856 177.300 -0.251 0.000 1.252 76 P CA 0.471 63.366 63.100 -0.342 0.000 0.780 76 P CB 0.054 31.513 31.700 -0.401 0.000 0.829 77 F N 4.853 124.741 119.950 -0.104 0.000 2.539 77 F HA 0.335 4.862 4.527 0.000 0.000 0.318 77 F C -0.413 175.442 175.800 0.092 0.000 1.135 77 F CA -0.945 57.064 58.000 0.016 0.000 0.915 77 F CB 0.788 39.912 39.000 0.207 0.000 1.176 77 F HN 0.266 nan 8.300 nan 0.000 0.440 78 Y N 5.407 125.520 120.300 -0.312 0.000 3.108 78 Y HA -0.297 4.253 4.550 0.000 0.000 0.208 78 Y C 0.892 176.730 175.900 -0.104 0.000 1.245 78 Y CA 1.241 59.185 58.100 -0.259 0.000 1.171 78 Y CB -1.543 36.721 38.460 -0.327 0.000 1.331 78 Y HN 0.757 nan 8.280 nan 0.000 0.534 79 D N -2.461 117.947 120.400 0.013 0.000 3.079 79 D HA -0.225 4.415 4.640 0.000 0.000 0.214 79 D C 0.167 176.484 176.300 0.029 0.000 1.145 79 D CA 1.549 55.553 54.000 0.007 0.000 0.958 79 D CB -0.668 40.140 40.800 0.014 0.000 1.117 79 D HN 0.571 nan 8.370 nan 0.000 0.416 80 K N -0.086 120.358 120.400 0.073 0.000 2.375 80 K HA 0.497 4.817 4.320 0.000 0.000 0.249 80 K C -2.855 173.803 176.600 0.098 0.000 0.942 80 K CA -1.784 54.552 56.287 0.082 0.000 0.806 80 K CB 2.615 35.178 32.500 0.106 0.000 1.227 80 K HN -0.252 nan 8.250 nan 0.000 0.430 81 P HA 0.125 nan 4.420 nan 0.000 0.286 81 P C -0.688 176.673 177.300 0.102 0.000 1.321 81 P CA -0.279 62.861 63.100 0.068 0.000 0.790 81 P CB 0.521 32.243 31.700 0.037 0.000 0.897 82 M N 4.300 123.991 119.600 0.151 0.000 2.269 82 M HA 0.039 4.519 4.480 0.000 0.000 0.350 82 M C 0.312 176.661 176.300 0.082 0.000 1.429 82 M CA 0.293 55.677 55.300 0.140 0.000 1.063 82 M CB 0.179 32.886 32.600 0.179 0.000 1.841 82 M HN 0.184 nan 8.290 nan 0.000 0.455 83 R N 5.878 126.400 120.500 0.037 0.000 2.338 83 R HA 0.671 5.011 4.340 0.000 0.000 0.317 83 R C -1.653 174.633 176.300 -0.024 0.000 0.968 83 R CA -0.429 55.680 56.100 0.016 0.000 0.849 83 R CB 0.833 31.147 30.300 0.023 0.000 1.128 83 R HN 0.807 nan 8.270 nan 0.000 0.448 84 I N 3.150 123.705 120.570 -0.025 0.000 2.740 84 I HA 0.447 4.617 4.170 0.000 0.000 0.303 84 I C -0.328 175.751 176.117 -0.064 0.000 1.044 84 I CA -0.909 60.349 61.300 -0.070 0.000 1.064 84 I CB 2.344 40.284 38.000 -0.099 0.000 1.249 84 I HN 0.655 nan 8.210 nan 0.000 0.433 85 Q N 2.106 121.868 119.800 -0.063 0.000 2.737 85 Q HA 0.431 4.771 4.340 0.000 0.000 0.307 85 Q C -1.866 174.071 176.000 -0.105 0.000 0.905 85 Q CA -0.999 54.756 55.803 -0.080 0.000 0.753 85 Q CB 2.073 30.848 28.738 0.062 0.000 1.463 85 Q HN 0.345 nan 8.270 nan 0.000 0.455 86 Y N 0.589 120.913 120.300 0.039 0.000 2.320 86 Y HA 0.533 5.083 4.550 0.000 0.000 0.324 86 Y C 0.460 176.399 175.900 0.065 0.000 1.190 86 Y CA -0.358 57.770 58.100 0.047 0.000 1.215 86 Y CB 1.115 39.585 38.460 0.017 0.000 1.221 86 Y HN 0.682 nan 8.280 nan 0.000 0.486 87 A N 3.173 126.170 122.820 0.295 0.000 2.425 87 A HA 0.142 4.462 4.320 0.000 0.000 0.242 87 A C 1.261 178.936 177.584 0.151 0.000 1.077 87 A CA -0.379 51.807 52.037 0.249 0.000 0.781 87 A CB 0.317 19.544 19.000 0.378 0.000 1.020 87 A HN 0.995 nan 8.150 nan 0.000 0.494 88 K N -0.281 120.166 120.400 0.078 0.000 2.063 88 K HA -0.097 4.223 4.320 0.000 0.000 0.208 88 K C 1.115 177.744 176.600 0.049 0.000 1.048 88 K CA 1.977 58.287 56.287 0.039 0.000 0.928 88 K CB -0.246 32.257 32.500 0.004 0.000 0.713 88 K HN 0.958 nan 8.250 nan 0.000 0.442 89 T N -1.895 112.699 114.554 0.065 0.000 2.724 89 T HA 0.270 4.620 4.350 0.000 0.000 0.274 89 T C -0.993 173.747 174.700 0.066 0.000 0.984 89 T CA -1.130 60.998 62.100 0.047 0.000 1.024 89 T CB 1.493 70.374 68.868 0.020 0.000 1.320 89 T HN -0.246 nan 8.240 nan 0.000 0.555 90 D N 1.371 121.797 120.400 0.043 0.000 2.210 90 D HA 0.557 5.197 4.640 0.000 0.000 0.249 90 D C -0.203 176.102 176.300 0.008 0.000 1.078 90 D CA -0.118 53.911 54.000 0.049 0.000 0.875 90 D CB 1.385 42.209 40.800 0.040 0.000 1.175 90 D HN 0.523 nan 8.370 nan 0.000 0.440 91 S N 1.187 116.890 115.700 0.006 0.000 2.580 91 S HA 0.038 4.508 4.470 0.000 0.000 0.274 91 S C 0.848 175.419 174.600 -0.050 0.000 1.329 91 S CA -0.728 57.443 58.200 -0.048 0.000 1.036 91 S CB 0.935 64.110 63.200 -0.042 0.000 0.919 91 S HN 0.338 nan 8.310 nan 0.000 0.515 92 D N 2.141 122.503 120.400 -0.064 0.000 2.133 92 D HA -0.167 4.473 4.640 0.000 0.000 0.192 92 D C 2.123 178.393 176.300 -0.050 0.000 1.001 92 D CA 1.160 55.128 54.000 -0.053 0.000 0.844 92 D CB -0.348 40.419 40.800 -0.054 0.000 0.944 92 D HN 0.553 nan 8.370 nan 0.000 0.447 93 I N 0.132 120.671 120.570 -0.052 0.000 2.181 93 I HA -0.263 3.907 4.170 0.000 0.000 0.247 93 I C 2.221 178.298 176.117 -0.066 0.000 1.081 93 I CA 1.299 62.569 61.300 -0.050 0.000 1.340 93 I CB -1.359 36.615 38.000 -0.044 0.000 1.036 93 I HN 0.018 nan 8.210 nan 0.000 0.417 94 I N 1.599 122.121 120.570 -0.081 0.000 2.406 94 I HA -0.089 4.081 4.170 0.000 0.000 0.249 94 I C 2.973 179.029 176.117 -0.103 0.000 1.122 94 I CA 1.300 62.517 61.300 -0.139 0.000 1.431 94 I CB -1.426 36.465 38.000 -0.182 0.000 1.087 94 I HN 0.205 nan 8.210 nan 0.000 0.424 95 A N 1.118 123.900 122.820 -0.063 0.000 1.883 95 A HA -0.214 4.106 4.320 0.000 0.000 0.217 95 A C 1.959 179.518 177.584 -0.042 0.000 1.186 95 A CA 1.328 53.340 52.037 -0.043 0.000 0.624 95 A CB -0.695 18.285 19.000 -0.033 0.000 0.822 95 A HN 0.370 nan 8.150 nan 0.000 0.444 96 K N -1.082 119.293 120.400 -0.042 0.000 2.737 96 K HA -0.034 4.287 4.320 0.000 0.000 0.206 96 K C 0.507 177.085 176.600 -0.035 0.000 0.986 96 K CA 0.774 57.040 56.287 -0.035 0.000 1.006 96 K CB -0.430 32.049 32.500 -0.034 0.000 0.824 96 K HN 0.653 nan 8.250 nan 0.000 0.484 97 M N -1.555 118.020 119.600 -0.041 0.000 1.646 97 M HA 0.056 4.536 4.480 0.000 0.000 0.169 97 M C 0.471 176.752 176.300 -0.031 0.000 1.705 97 M CA 0.035 55.312 55.300 -0.037 0.000 0.770 97 M CB 0.261 32.830 32.600 -0.052 0.000 1.616 97 M HN -0.091 nan 8.290 nan 0.000 0.633 98 K N 0.000 120.373 120.400 -0.045 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 98 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543