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 3kdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.712 120.522 119.800 0.015 0.000 2.325 2 Q HA 0.667 5.006 4.340 -0.001 0.000 0.262 2 Q C -1.131 174.875 176.000 0.010 0.000 0.968 2 Q CA -0.609 55.200 55.803 0.009 0.000 0.877 2 Q CB 0.888 29.635 28.738 0.014 0.000 1.253 2 Q HN 0.377 nan 8.270 nan 0.000 0.448 3 I N 4.139 124.706 120.570 -0.005 0.000 2.355 3 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 3 I C 0.465 176.560 176.117 -0.037 0.000 0.999 3 I CA -0.651 60.644 61.300 -0.007 0.000 1.163 3 I CB 1.789 39.782 38.000 -0.012 0.000 1.316 3 I HN 0.708 nan 8.210 nan 0.000 0.454 4 T N 3.671 118.206 114.554 -0.033 0.000 2.788 4 T HA 0.430 4.780 4.350 -0.001 0.000 0.287 4 T C 0.442 175.029 174.700 -0.188 0.000 1.007 4 T CA -0.478 61.537 62.100 -0.142 0.000 1.005 4 T CB 1.153 69.959 68.868 -0.104 0.000 1.012 4 T HN 0.482 nan 8.240 nan 0.000 0.530 5 L N -0.113 120.873 121.223 -0.394 0.000 3.066 5 L HA 0.333 4.672 4.340 -0.001 0.000 0.265 5 L C 1.136 177.858 176.870 -0.247 0.000 1.232 5 L CA -0.599 54.074 54.840 -0.278 0.000 1.031 5 L CB -0.192 41.710 42.059 -0.261 0.000 1.379 5 L HN 0.780 nan 8.230 nan 0.000 0.563 6 W N 1.726 123.020 121.300 -0.010 0.000 2.363 6 W HA -0.112 4.547 4.660 -0.002 0.000 0.296 6 W C 1.260 177.773 176.519 -0.010 0.000 1.212 6 W CA 0.365 57.704 57.345 -0.010 0.000 1.260 6 W CB 0.056 29.512 29.460 -0.007 0.000 1.131 6 W HN 0.119 nan 8.180 nan 0.000 0.530 7 K N -0.360 120.154 120.400 0.190 0.000 2.395 7 K HA 0.559 4.879 4.320 -0.001 0.000 0.245 7 K C -0.422 176.206 176.600 0.047 0.000 1.017 7 K CA -1.104 55.245 56.287 0.104 0.000 0.852 7 K CB 0.972 33.531 32.500 0.099 0.000 1.311 7 K HN -0.285 nan 8.250 nan 0.000 0.452 8 R N 1.449 121.966 120.500 0.030 0.000 2.537 8 R HA 0.040 4.380 4.340 -0.001 0.000 0.281 8 R C -1.931 174.373 176.300 0.007 0.000 0.988 8 R CA -1.060 55.045 56.100 0.009 0.000 1.077 8 R CB -0.090 30.214 30.300 0.007 0.000 0.932 8 R HN 0.460 nan 8.270 nan 0.000 0.409 9 P HA 0.036 nan 4.420 nan 0.000 0.244 9 P C -0.701 176.597 177.300 -0.003 0.000 1.769 9 P CA 0.258 63.354 63.100 -0.007 0.000 1.102 9 P CB 0.150 31.837 31.700 -0.021 0.000 1.937 10 L N 3.536 124.762 121.223 0.004 0.000 2.292 10 L HA 0.472 4.811 4.340 -0.001 0.000 0.284 10 L C 0.941 177.815 176.870 0.006 0.000 1.065 10 L CA -0.789 54.053 54.840 0.004 0.000 0.806 10 L CB 1.516 43.578 42.059 0.006 0.000 1.175 10 L HN 0.129 nan 8.230 nan 0.000 0.431 11 V N -0.557 119.360 119.914 0.005 0.000 3.102 11 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 11 V C -0.116 175.983 176.094 0.008 0.000 1.135 11 V CA -0.641 61.664 62.300 0.009 0.000 1.022 11 V CB 1.951 33.780 31.823 0.009 0.000 1.056 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 4.075 118.636 114.554 0.011 0.000 2.771 12 T HA 0.681 5.031 4.350 -0.001 0.000 0.291 12 T C -0.045 174.662 174.700 0.011 0.000 0.954 12 T CA 0.050 62.156 62.100 0.009 0.000 1.045 12 T CB 0.429 69.302 68.868 0.009 0.000 0.917 12 T HN 0.905 nan 8.240 nan 0.000 0.484 13 I N 0.003 120.576 120.570 0.005 0.000 2.693 13 I HA 0.726 4.896 4.170 -0.001 0.000 0.303 13 I C -0.449 175.669 176.117 0.000 0.000 1.025 13 I CA -1.220 60.083 61.300 0.006 0.000 1.086 13 I CB 1.919 39.920 38.000 0.002 0.000 1.268 13 I HN 0.318 nan 8.210 nan 0.000 0.440 14 K N 5.807 126.208 120.400 0.002 0.000 2.274 14 K HA 0.713 5.032 4.320 -0.001 0.000 0.262 14 K C -1.557 175.037 176.600 -0.009 0.000 0.961 14 K CA -0.700 55.584 56.287 -0.005 0.000 0.833 14 K CB 1.740 34.238 32.500 -0.003 0.000 1.102 14 K HN 0.823 nan 8.250 nan 0.000 0.436 15 I N 2.637 123.195 120.570 -0.019 0.000 2.649 15 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 15 I C 0.189 176.280 176.117 -0.043 0.000 1.222 15 I CA 0.021 61.303 61.300 -0.030 0.000 1.046 15 I CB 1.720 39.699 38.000 -0.035 0.000 1.272 15 I HN 0.852 nan 8.210 nan 0.000 0.425 16 G N 4.684 113.455 108.800 -0.049 0.000 2.283 16 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.280 16 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.280 16 G C 1.049 175.924 174.900 -0.042 0.000 1.029 16 G CA 0.559 45.624 45.100 -0.058 0.000 0.840 16 G HN 2.162 nan 8.290 nan 0.000 0.505 17 G N -2.159 106.624 108.800 -0.029 0.000 2.148 17 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.254 17 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.254 17 G C 0.184 175.071 174.900 -0.021 0.000 0.981 17 G CA 1.230 46.317 45.100 -0.022 0.000 0.670 17 G HN 1.164 nan 8.290 nan 0.000 0.528 18 Q N -0.984 118.801 119.800 -0.025 0.000 2.348 18 Q HA 0.754 5.094 4.340 -0.001 0.000 0.271 18 Q C -0.172 175.817 176.000 -0.019 0.000 1.067 18 Q CA -0.885 54.905 55.803 -0.023 0.000 0.839 18 Q CB 2.000 30.720 28.738 -0.030 0.000 1.354 18 Q HN 0.279 nan 8.270 nan 0.000 0.447 19 L N 1.814 123.028 121.223 -0.015 0.000 2.295 19 L HA 0.555 4.894 4.340 -0.001 0.000 0.285 19 L C -0.394 176.469 176.870 -0.012 0.000 1.035 19 L CA -0.412 54.422 54.840 -0.011 0.000 0.806 19 L CB 0.994 43.049 42.059 -0.007 0.000 1.214 19 L HN 0.381 nan 8.230 nan 0.000 0.426 20 K N 2.327 122.721 120.400 -0.010 0.000 2.477 20 K HA 0.375 4.695 4.320 -0.001 0.000 0.255 20 K C -1.178 175.418 176.600 -0.006 0.000 0.952 20 K CA -0.877 55.404 56.287 -0.011 0.000 0.826 20 K CB 3.063 35.554 32.500 -0.016 0.000 1.331 20 K HN 0.478 nan 8.250 nan 0.000 0.437 21 E N 1.189 121.386 120.200 -0.006 0.000 2.283 21 E HA 0.499 4.848 4.350 -0.001 0.000 0.278 21 E C -1.417 175.180 176.600 -0.005 0.000 1.027 21 E CA -0.448 55.950 56.400 -0.003 0.000 0.843 21 E CB 1.195 30.894 29.700 -0.002 0.000 1.062 21 E HN 0.631 nan 8.360 nan 0.000 0.401 22 A N 3.889 126.707 122.820 -0.004 0.000 2.556 22 A HA 0.496 4.815 4.320 -0.001 0.000 0.294 22 A C -1.759 175.822 177.584 -0.006 0.000 1.091 22 A CA -0.798 51.236 52.037 -0.006 0.000 0.704 22 A CB 1.312 20.308 19.000 -0.006 0.000 1.300 22 A HN 0.573 nan 8.150 nan 0.000 0.406 23 L N 1.357 122.575 121.223 -0.008 0.000 2.265 23 L HA 0.520 4.859 4.340 -0.001 0.000 0.288 23 L C -0.678 176.184 176.870 -0.013 0.000 1.058 23 L CA -0.226 54.608 54.840 -0.010 0.000 0.809 23 L CB 0.611 42.663 42.059 -0.012 0.000 1.179 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.178 126.392 121.223 -0.015 0.000 2.485 24 L HA 0.232 4.571 4.340 -0.001 0.000 0.279 24 L C -0.359 176.498 176.870 -0.022 0.000 1.124 24 L CA 0.085 54.913 54.840 -0.019 0.000 0.888 24 L CB 0.017 42.062 42.059 -0.023 0.000 1.217 24 L HN 0.585 nan 8.230 nan 0.000 0.464 25 D N 2.029 122.417 120.400 -0.021 0.000 2.446 25 D HA 0.107 4.747 4.640 -0.001 0.000 0.251 25 D C 1.170 177.457 176.300 -0.022 0.000 1.137 25 D CA -0.416 53.571 54.000 -0.023 0.000 0.890 25 D CB 1.445 42.232 40.800 -0.022 0.000 1.071 25 D HN 0.553 nan 8.370 nan 0.000 0.528 26 T N -0.234 114.306 114.554 -0.023 0.000 3.035 26 T HA 0.024 4.374 4.350 -0.001 0.000 0.268 26 T C 1.750 176.438 174.700 -0.019 0.000 1.109 26 T CA 0.693 62.782 62.100 -0.019 0.000 1.119 26 T CB 0.056 68.913 68.868 -0.017 0.000 0.900 26 T HN 0.299 nan 8.240 nan 0.000 0.503 27 G N 0.794 109.580 108.800 -0.024 0.000 2.813 27 G HA2 0.455 4.415 3.960 -0.001 0.000 0.209 27 G HA3 0.455 4.415 3.960 -0.001 0.000 0.209 27 G C 0.497 175.381 174.900 -0.026 0.000 1.150 27 G CA 0.065 45.149 45.100 -0.026 0.000 0.785 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.390 123.196 122.820 -0.023 0.000 2.276 28 A HA 0.535 4.854 4.320 -0.001 0.000 0.316 28 A C 0.644 178.221 177.584 -0.012 0.000 1.229 28 A CA -0.462 51.562 52.037 -0.021 0.000 0.851 28 A CB 0.868 19.857 19.000 -0.020 0.000 1.165 28 A HN 0.030 nan 8.150 nan 0.000 0.513 29 D N 0.839 121.233 120.400 -0.009 0.000 2.144 29 D HA -0.031 4.609 4.640 -0.001 0.000 0.200 29 D C 0.183 176.487 176.300 0.006 0.000 0.978 29 D CA 1.587 55.587 54.000 0.000 0.000 0.833 29 D CB 0.315 41.118 40.800 0.005 0.000 0.961 29 D HN 0.621 nan 8.370 nan 0.000 0.470 30 D N -1.177 119.227 120.400 0.007 0.000 2.585 30 D HA 0.296 4.936 4.640 -0.001 0.000 0.254 30 D C -0.552 175.755 176.300 0.011 0.000 1.067 30 D CA -0.342 53.667 54.000 0.015 0.000 1.090 30 D CB 1.862 42.677 40.800 0.026 0.000 1.408 30 D HN -0.254 nan 8.370 nan 0.000 0.554 31 T N 0.447 115.012 114.554 0.019 0.000 2.794 31 T HA 0.458 4.807 4.350 -0.001 0.000 0.280 31 T C -0.649 174.063 174.700 0.020 0.000 0.987 31 T CA -0.490 61.619 62.100 0.014 0.000 0.993 31 T CB 1.348 70.226 68.868 0.016 0.000 0.939 31 T HN 0.087 nan 8.240 nan 0.000 0.449 32 V N 5.713 125.633 119.914 0.010 0.000 2.638 32 V HA 0.633 4.752 4.120 -0.001 0.000 0.306 32 V C -1.541 174.554 176.094 0.001 0.000 1.052 32 V CA -0.870 61.437 62.300 0.011 0.000 0.885 32 V CB 1.279 33.108 31.823 0.009 0.000 0.999 32 V HN 0.712 nan 8.190 nan 0.000 0.424 33 I N 5.432 126.001 120.570 -0.001 0.000 2.569 33 I HA 0.456 4.625 4.170 -0.001 0.000 0.296 33 I C 0.465 176.571 176.117 -0.018 0.000 1.028 33 I CA -0.581 60.711 61.300 -0.014 0.000 1.082 33 I CB 2.003 39.988 38.000 -0.025 0.000 1.264 33 I HN 0.873 nan 8.210 nan 0.000 0.429 34 E N 4.739 124.927 120.200 -0.021 0.000 2.442 34 E HA -0.010 4.340 4.350 -0.001 0.000 0.260 34 E C -0.550 176.029 176.600 -0.034 0.000 1.148 34 E CA -0.461 55.925 56.400 -0.024 0.000 0.976 34 E CB 0.544 30.231 29.700 -0.022 0.000 0.967 34 E HN 0.320 nan 8.360 nan 0.000 0.454 35 E N 1.445 121.624 120.200 -0.036 0.000 2.694 35 E HA -0.045 4.305 4.350 -0.001 0.000 0.250 35 E C 0.109 176.676 176.600 -0.055 0.000 0.963 35 E CA 0.963 57.335 56.400 -0.047 0.000 0.949 35 E CB -0.088 29.586 29.700 -0.043 0.000 0.911 35 E HN 0.507 nan 8.360 nan 0.000 0.500 36 M N -0.655 118.899 119.600 -0.076 0.000 2.732 36 M HA 0.392 4.872 4.480 -0.001 0.000 0.272 36 M C -0.872 175.351 176.300 -0.128 0.000 1.203 36 M CA -0.875 54.371 55.300 -0.089 0.000 0.841 36 M CB 1.639 34.184 32.600 -0.091 0.000 1.685 36 M HN -0.049 nan 8.290 nan 0.000 0.492 37 S N 1.544 117.172 115.700 -0.121 0.000 2.545 37 S HA 0.790 5.259 4.470 -0.001 0.000 0.275 37 S C -0.723 173.738 174.600 -0.232 0.000 1.299 37 S CA -0.618 57.499 58.200 -0.138 0.000 1.048 37 S CB 0.480 63.635 63.200 -0.075 0.000 0.938 37 S HN 0.495 nan 8.310 nan 0.000 0.496 38 L N 3.438 124.442 121.223 -0.364 0.000 2.422 38 L HA 0.489 4.829 4.340 -0.001 0.000 0.264 38 L C -2.543 174.202 176.870 -0.208 0.000 0.984 38 L CA -2.313 52.254 54.840 -0.456 0.000 0.819 38 L CB 2.282 43.751 42.059 -0.983 0.000 1.330 38 L HN 0.397 nan 8.230 nan 0.000 0.410 39 P HA 0.436 nan 4.420 nan 0.000 0.274 39 P C 0.014 177.433 177.300 0.198 0.000 1.231 39 P CA 0.248 63.391 63.100 0.071 0.000 0.790 39 P CB 0.958 32.681 31.700 0.039 0.000 0.951 40 G N 0.177 109.108 108.800 0.218 0.000 2.610 40 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.304 40 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.304 40 G C -0.789 174.278 174.900 0.278 0.000 1.309 40 G CA -0.835 44.394 45.100 0.215 0.000 0.906 40 G HN 0.695 nan 8.290 nan 0.000 0.521 41 R N 0.057 120.652 120.500 0.157 0.000 2.637 41 R HA 0.736 5.076 4.340 -0.001 0.000 0.269 41 R C 0.384 176.706 176.300 0.037 0.000 1.089 41 R CA -0.230 55.899 56.100 0.049 0.000 1.177 41 R CB 0.296 30.554 30.300 -0.070 0.000 1.091 41 R HN 1.056 nan 8.270 nan 0.000 0.540 42 W N 0.864 122.011 121.300 -0.254 0.000 3.062 42 W HA 0.592 5.253 4.660 0.001 0.000 0.336 42 W C -1.419 174.953 176.519 -0.246 0.000 1.224 42 W CA -0.956 56.120 57.345 -0.450 0.000 1.159 42 W CB 0.936 29.807 29.460 -0.981 0.000 1.454 42 W HN 0.445 nan 8.180 nan 0.000 0.569 43 K N 2.473 122.899 120.400 0.043 0.000 2.422 43 K HA 0.474 4.793 4.320 -0.001 0.000 0.251 43 K C -2.578 174.162 176.600 0.234 0.000 0.933 43 K CA -1.716 54.556 56.287 -0.025 0.000 0.798 43 K CB 3.091 35.565 32.500 -0.043 0.000 1.238 43 K HN 0.036 nan 8.250 nan 0.000 0.428 44 P HA 0.188 nan 4.420 nan 0.000 0.274 44 P C -1.492 175.883 177.300 0.125 0.000 1.231 44 P CA -0.285 62.964 63.100 0.247 0.000 0.790 44 P CB 1.115 32.952 31.700 0.227 0.000 0.951 45 K N 1.410 121.877 120.400 0.111 0.000 2.551 45 K HA 0.499 4.818 4.320 -0.001 0.000 0.269 45 K C -1.120 175.539 176.600 0.099 0.000 0.949 45 K CA -0.715 55.626 56.287 0.089 0.000 0.849 45 K CB 1.538 34.090 32.500 0.086 0.000 1.411 45 K HN 0.314 nan 8.250 nan 0.000 0.432 46 M N 4.944 124.613 119.600 0.116 0.000 2.268 46 M HA 0.439 4.919 4.480 -0.001 0.000 0.344 46 M C -0.327 176.136 176.300 0.272 0.000 1.106 46 M CA -0.735 54.678 55.300 0.189 0.000 1.010 46 M CB 0.886 33.575 32.600 0.149 0.000 1.649 46 M HN 0.584 nan 8.290 nan 0.000 0.443 47 I N -0.291 120.428 120.570 0.249 0.000 2.509 47 I HA 0.981 5.151 4.170 -0.001 0.000 0.293 47 I C -0.099 175.929 176.117 -0.149 0.000 1.020 47 I CA -0.734 60.634 61.300 0.112 0.000 1.088 47 I CB 2.242 40.259 38.000 0.029 0.000 1.267 47 I HN 0.638 nan 8.210 nan 0.000 0.430 48 G N 2.518 110.964 108.800 -0.590 0.000 2.481 48 G HA2 0.830 4.789 3.960 -0.001 0.000 0.315 48 G HA3 0.830 4.789 3.960 -0.001 0.000 0.315 48 G C -0.711 173.821 174.900 -0.614 0.000 1.231 48 G CA -0.561 43.751 45.100 -1.314 0.000 0.968 48 G HN 1.129 nan 8.290 nan 0.000 0.482 49 G N -0.331 108.178 108.800 -0.484 0.000 2.664 49 G HA2 0.419 4.378 3.960 -0.001 0.000 0.303 49 G HA3 0.419 4.378 3.960 -0.001 0.000 0.303 49 G C -0.725 174.066 174.900 -0.181 0.000 1.243 49 G CA -0.875 44.075 45.100 -0.249 0.000 0.826 49 G HN 0.596 nan 8.290 nan 0.000 0.498 50 I N 2.026 122.530 120.570 -0.110 0.000 2.906 50 I HA 0.186 4.356 4.170 -0.001 0.000 0.301 50 I C 1.807 177.886 176.117 -0.063 0.000 1.221 50 I CA 2.378 63.636 61.300 -0.070 0.000 1.435 50 I CB -0.165 37.806 38.000 -0.050 0.000 1.345 50 I HN 1.621 nan 8.210 nan 0.000 0.558 51 G N 4.115 112.892 108.800 -0.039 0.000 2.179 51 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.260 51 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.260 51 G C 0.687 175.584 174.900 -0.005 0.000 0.977 51 G CA 0.287 45.377 45.100 -0.017 0.000 0.641 51 G HN 1.705 nan 8.290 nan 0.000 0.533 52 G N -1.456 107.317 108.800 -0.044 0.000 2.378 52 G HA2 0.337 4.297 3.960 -0.001 0.000 0.198 52 G HA3 0.337 4.297 3.960 -0.001 0.000 0.198 52 G C -0.461 174.377 174.900 -0.103 0.000 1.223 52 G CA -0.137 44.974 45.100 0.019 0.000 1.088 52 G HN 1.124 nan 8.290 nan 0.000 0.530 53 F N 1.037 120.990 119.950 0.005 0.000 2.492 53 F HA 0.802 5.329 4.527 -0.001 0.000 0.327 53 F C 1.015 176.819 175.800 0.006 0.000 1.079 53 F CA -0.399 57.605 58.000 0.006 0.000 0.967 53 F CB 1.799 40.804 39.000 0.008 0.000 1.169 53 F HN 0.649 nan 8.300 nan 0.000 0.472 54 I N -0.555 120.114 120.570 0.165 0.000 2.740 54 I HA 0.579 4.749 4.170 -0.001 0.000 0.303 54 I C -1.076 175.110 176.117 0.115 0.000 1.044 54 I CA -1.099 60.266 61.300 0.107 0.000 1.064 54 I CB 2.191 40.220 38.000 0.048 0.000 1.249 54 I HN 0.477 nan 8.210 nan 0.000 0.433 55 K N 4.277 124.725 120.400 0.081 0.000 2.183 55 K HA 0.671 4.991 4.320 -0.001 0.000 0.274 55 K C -0.887 175.740 176.600 0.046 0.000 1.009 55 K CA -0.575 55.755 56.287 0.072 0.000 0.888 55 K CB 1.565 34.101 32.500 0.060 0.000 1.078 55 K HN 0.697 nan 8.250 nan 0.000 0.459 56 V N 0.659 120.604 119.914 0.051 0.000 3.141 56 V HA 0.632 4.751 4.120 -0.001 0.000 0.312 56 V C -1.001 175.107 176.094 0.023 0.000 1.157 56 V CA -1.288 61.028 62.300 0.026 0.000 1.041 56 V CB 1.778 33.626 31.823 0.041 0.000 1.071 56 V HN 0.777 nan 8.190 nan 0.000 0.441 57 R N 1.408 121.888 120.500 -0.033 0.000 2.294 57 R HA 0.490 4.830 4.340 -0.001 0.000 0.319 57 R C -0.695 175.610 176.300 0.007 0.000 0.984 57 R CA -0.458 55.590 56.100 -0.086 0.000 0.861 57 R CB 1.806 31.782 30.300 -0.541 0.000 1.104 57 R HN 0.881 nan 8.270 nan 0.000 0.451 58 Q N 3.489 123.317 119.800 0.046 0.000 2.331 58 Q HA 0.201 4.541 4.340 -0.001 0.000 0.257 58 Q C -1.437 174.551 176.000 -0.020 0.000 0.957 58 Q CA -0.448 55.395 55.803 0.065 0.000 0.923 58 Q CB 0.730 29.513 28.738 0.075 0.000 1.212 58 Q HN 0.518 nan 8.270 nan 0.000 0.443 59 Y N 2.407 122.780 120.300 0.123 0.000 2.331 59 Y HA 0.310 4.859 4.550 -0.001 0.000 0.338 59 Y C -0.158 175.788 175.900 0.077 0.000 0.992 59 Y CA -0.752 57.419 58.100 0.118 0.000 1.121 59 Y CB 1.435 39.947 38.460 0.086 0.000 1.184 59 Y HN 0.570 nan 8.280 nan 0.000 0.469 60 D N 2.211 122.733 120.400 0.203 0.000 2.268 60 D HA 0.206 4.846 4.640 -0.001 0.000 0.249 60 D C -0.433 175.937 176.300 0.116 0.000 1.008 60 D CA -0.400 53.676 54.000 0.127 0.000 0.939 60 D CB 1.271 42.120 40.800 0.082 0.000 1.170 60 D HN 0.576 nan 8.370 nan 0.000 0.468 61 Q N -0.032 119.816 119.800 0.081 0.000 2.460 61 Q HA -0.161 4.179 4.340 -0.001 0.000 0.311 61 Q C -0.603 175.434 176.000 0.062 0.000 1.396 61 Q CA 0.386 56.226 55.803 0.062 0.000 0.838 61 Q CB -0.928 27.843 28.738 0.054 0.000 1.140 61 Q HN 0.355 nan 8.270 nan 0.000 0.415 62 I N 1.227 121.833 120.570 0.060 0.000 2.336 62 I HA 0.358 4.528 4.170 -0.001 0.000 0.292 62 I C 0.826 176.957 176.117 0.024 0.000 0.991 62 I CA -0.708 60.615 61.300 0.038 0.000 1.227 62 I CB 1.209 39.228 38.000 0.031 0.000 1.366 62 I HN 0.199 nan 8.210 nan 0.000 0.466 63 I N 6.980 127.559 120.570 0.014 0.000 2.395 63 I HA 0.326 4.495 4.170 -0.001 0.000 0.289 63 I C 0.203 176.324 176.117 0.006 0.000 1.023 63 I CA 0.032 61.339 61.300 0.012 0.000 1.350 63 I CB 0.785 38.792 38.000 0.011 0.000 1.409 63 I HN 0.333 nan 8.210 nan 0.000 0.507 64 I N 5.398 125.975 120.570 0.012 0.000 2.934 64 I HA 0.420 4.589 4.170 -0.001 0.000 0.306 64 I C -0.511 175.618 176.117 0.020 0.000 1.110 64 I CA -0.741 60.565 61.300 0.010 0.000 1.019 64 I CB 2.465 40.471 38.000 0.009 0.000 1.227 64 I HN 0.544 nan 8.210 nan 0.000 0.434 65 E N 4.463 124.675 120.200 0.020 0.000 2.224 65 E HA 0.592 4.941 4.350 -0.001 0.000 0.265 65 E C -1.677 174.947 176.600 0.041 0.000 0.878 65 E CA -0.569 55.851 56.400 0.033 0.000 0.759 65 E CB 2.167 31.879 29.700 0.020 0.000 1.164 65 E HN 0.432 nan 8.360 nan 0.000 0.414 66 I N 3.717 124.329 120.570 0.070 0.000 2.439 66 I HA 0.199 4.368 4.170 -0.001 0.000 0.285 66 I C -0.185 176.017 176.117 0.141 0.000 1.021 66 I CA -0.801 60.543 61.300 0.072 0.000 1.091 66 I CB 1.453 39.479 38.000 0.043 0.000 1.242 66 I HN 0.711 nan 8.210 nan 0.000 0.439 67 C N 5.376 124.740 119.300 0.106 0.000 3.744 67 C HA -0.142 4.318 4.460 -0.001 0.000 0.290 67 C C 1.632 176.710 174.990 0.146 0.000 1.385 67 C CA 0.636 59.731 59.018 0.128 0.000 2.099 67 C CB -2.675 25.148 27.740 0.139 0.000 1.359 67 C HN 1.342 nan 8.230 nan 0.000 0.629 68 G N -0.873 107.950 108.800 0.038 0.000 2.179 68 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 68 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 68 G C -0.345 174.435 174.900 -0.200 0.000 0.977 68 G CA 0.699 45.741 45.100 -0.096 0.000 0.641 68 G HN 0.947 nan 8.290 nan 0.000 0.533 69 H N 1.031 120.102 119.070 0.001 0.000 2.581 69 H HA 0.533 5.089 4.556 -0.001 0.000 0.308 69 H C 0.419 175.748 175.328 0.001 0.000 1.040 69 H CA -0.452 55.597 56.048 0.001 0.000 1.231 69 H CB 0.866 30.628 29.762 0.001 0.000 1.396 69 H HN 0.236 nan 8.280 nan 0.000 0.467 70 K N 2.181 122.628 120.400 0.078 0.000 2.237 70 K HA 0.704 5.024 4.320 -0.001 0.000 0.270 70 K C -0.303 176.332 176.600 0.058 0.000 1.015 70 K CA -0.519 55.799 56.287 0.052 0.000 0.949 70 K CB 1.347 33.861 32.500 0.023 0.000 0.976 70 K HN 0.634 nan 8.250 nan 0.000 0.472 71 A N 2.597 125.443 122.820 0.043 0.000 2.593 71 A HA 0.727 5.047 4.320 -0.001 0.000 0.290 71 A C -1.614 175.987 177.584 0.028 0.000 1.126 71 A CA -0.791 51.268 52.037 0.036 0.000 0.695 71 A CB 1.330 20.350 19.000 0.034 0.000 1.290 71 A HN 0.740 nan 8.150 nan 0.000 0.414 72 I N -0.317 120.268 120.570 0.026 0.000 2.686 72 I HA 0.755 4.925 4.170 -0.001 0.000 0.295 72 I C 0.036 176.171 176.117 0.029 0.000 1.114 72 I CA 0.185 61.501 61.300 0.027 0.000 1.038 72 I CB 2.179 40.195 38.000 0.026 0.000 1.238 72 I HN 1.297 nan 8.210 nan 0.000 0.420 73 G N 3.433 112.254 108.800 0.034 0.000 2.340 73 G HA2 0.250 4.210 3.960 -0.001 0.000 0.299 73 G HA3 0.250 4.210 3.960 -0.001 0.000 0.299 73 G C -1.393 173.538 174.900 0.052 0.000 1.291 73 G CA -0.575 44.548 45.100 0.038 0.000 0.841 73 G HN 0.457 nan 8.290 nan 0.000 0.500 74 T N 0.234 114.822 114.554 0.057 0.000 2.884 74 T HA 0.513 4.862 4.350 -0.001 0.000 0.298 74 T C -0.146 174.602 174.700 0.080 0.000 0.998 74 T CA 0.062 62.209 62.100 0.079 0.000 1.124 74 T CB 1.227 70.137 68.868 0.070 0.000 0.931 74 T HN 0.571 nan 8.240 nan 0.000 0.531 75 V N 5.153 125.136 119.914 0.114 0.000 2.487 75 V HA 0.435 4.555 4.120 -0.001 0.000 0.298 75 V C -0.183 176.005 176.094 0.157 0.000 1.028 75 V CA -0.901 61.458 62.300 0.098 0.000 0.860 75 V CB 1.627 33.483 31.823 0.055 0.000 0.991 75 V HN 0.701 nan 8.190 nan 0.000 0.427 76 L N 4.927 126.216 121.223 0.109 0.000 2.325 76 L HA 0.707 5.047 4.340 -0.001 0.000 0.279 76 L C -0.600 176.326 176.870 0.092 0.000 1.054 76 L CA -0.761 54.149 54.840 0.116 0.000 0.804 76 L CB 1.679 43.782 42.059 0.073 0.000 1.200 76 L HN 0.323 nan 8.230 nan 0.000 0.436 77 V N 1.723 121.702 119.914 0.108 0.000 2.487 77 V HA 0.942 5.061 4.120 -0.001 0.000 0.298 77 V C 0.321 176.419 176.094 0.007 0.000 1.028 77 V CA -0.203 62.126 62.300 0.048 0.000 0.860 77 V CB 1.387 33.246 31.823 0.059 0.000 0.991 77 V HN 1.032 nan 8.190 nan 0.000 0.427 78 G N 4.958 113.753 108.800 -0.009 0.000 2.341 78 G HA2 0.417 4.376 3.960 -0.001 0.000 0.299 78 G HA3 0.417 4.376 3.960 -0.001 0.000 0.299 78 G C -3.115 171.777 174.900 -0.013 0.000 1.274 78 G CA -0.442 44.648 45.100 -0.017 0.000 0.853 78 G HN 0.400 nan 8.290 nan 0.000 0.493 79 P HA 0.195 nan 4.420 nan 0.000 0.225 79 P C 0.218 177.515 177.300 -0.005 0.000 1.768 79 P CA 0.277 63.373 63.100 -0.007 0.000 0.943 79 P CB -0.122 31.577 31.700 -0.002 0.000 1.936 80 T N 1.923 116.472 114.554 -0.008 0.000 2.897 80 T HA 0.259 4.609 4.350 -0.001 0.000 0.294 80 T C -1.066 173.627 174.700 -0.011 0.000 1.004 80 T CA -1.642 60.452 62.100 -0.010 0.000 1.106 80 T CB 0.572 69.433 68.868 -0.010 0.000 0.949 80 T HN 0.052 nan 8.240 nan 0.000 0.520 81 P HA 0.136 nan 4.420 nan 0.000 0.225 81 P C -0.298 176.995 177.300 -0.011 0.000 1.156 81 P CA 0.386 63.480 63.100 -0.011 0.000 0.787 81 P CB 0.220 31.913 31.700 -0.011 0.000 0.802 82 V N 0.518 120.425 119.914 -0.012 0.000 2.808 82 V HA 0.238 4.358 4.120 -0.001 0.000 0.308 82 V C -0.374 175.713 176.094 -0.012 0.000 1.099 82 V CA -1.062 61.231 62.300 -0.012 0.000 0.920 82 V CB 2.071 33.887 31.823 -0.012 0.000 1.014 82 V HN -0.112 nan 8.190 nan 0.000 0.425 83 N N 3.662 122.355 118.700 -0.011 0.000 2.483 83 N HA 0.442 5.181 4.740 -0.001 0.000 0.264 83 N C -0.762 174.741 175.510 -0.011 0.000 1.197 83 N CA 0.257 53.300 53.050 -0.011 0.000 0.927 83 N CB 1.135 39.615 38.487 -0.012 0.000 1.065 83 N HN 0.556 nan 8.380 nan 0.000 0.461 84 I N 3.139 123.703 120.570 -0.010 0.000 2.447 84 I HA 0.250 4.420 4.170 -0.001 0.000 0.287 84 I C -0.462 175.650 176.117 -0.008 0.000 1.023 84 I CA -0.733 60.561 61.300 -0.011 0.000 1.083 84 I CB 1.689 39.681 38.000 -0.013 0.000 1.245 84 I HN 0.167 nan 8.210 nan 0.000 0.434 85 I N 5.687 126.251 120.570 -0.008 0.000 2.312 85 I HA 0.359 4.529 4.170 -0.001 0.000 0.291 85 I C 0.893 177.005 176.117 -0.009 0.000 1.031 85 I CA 0.077 61.373 61.300 -0.007 0.000 1.293 85 I CB 0.412 38.407 38.000 -0.008 0.000 1.403 85 I HN 0.587 nan 8.210 nan 0.000 0.484 86 G N 5.834 114.631 108.800 -0.005 0.000 2.613 86 G HA2 0.412 4.372 3.960 -0.001 0.000 0.303 86 G HA3 0.412 4.372 3.960 -0.001 0.000 0.303 86 G C 0.846 175.744 174.900 -0.005 0.000 1.312 86 G CA -0.569 44.528 45.100 -0.006 0.000 1.036 86 G HN 0.563 nan 8.290 nan 0.000 0.513 87 R N 0.123 120.621 120.500 -0.004 0.000 2.152 87 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 87 R C 2.330 178.630 176.300 -0.000 0.000 1.117 87 R CA 1.381 57.478 56.100 -0.004 0.000 0.981 87 R CB -0.149 30.149 30.300 -0.003 0.000 0.870 87 R HN 0.689 nan 8.270 nan 0.000 0.451 88 N N 1.312 120.015 118.700 0.005 0.000 2.223 88 N HA -0.185 4.555 4.740 -0.001 0.000 0.185 88 N C 1.510 177.025 175.510 0.009 0.000 1.016 88 N CA 1.416 54.472 53.050 0.010 0.000 0.863 88 N CB -0.196 38.301 38.487 0.017 0.000 0.983 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.209 121.018 121.223 0.006 0.000 2.408 89 L HA 0.214 4.553 4.340 -0.001 0.000 0.215 89 L C 2.435 179.300 176.870 -0.007 0.000 1.081 89 L CA -0.003 54.840 54.840 0.004 0.000 0.840 89 L CB -0.134 41.929 42.059 0.007 0.000 1.002 89 L HN -0.011 nan 8.230 nan 0.000 0.468 90 L N 0.144 121.359 121.223 -0.013 0.000 2.046 90 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 90 L C 2.861 179.714 176.870 -0.029 0.000 1.077 90 L CA 1.979 56.803 54.840 -0.026 0.000 0.747 90 L CB -1.029 41.016 42.059 -0.024 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.432 91 T N -3.332 111.212 114.554 -0.017 0.000 2.720 91 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 91 T C 1.837 176.529 174.700 -0.014 0.000 1.037 91 T CA 1.042 63.134 62.100 -0.014 0.000 1.144 91 T CB -0.276 68.589 68.868 -0.005 0.000 0.864 91 T HN 0.249 nan 8.240 nan 0.000 0.444 92 Q N 1.319 121.114 119.800 -0.007 0.000 2.230 92 Q HA 0.138 4.477 4.340 -0.001 0.000 0.202 92 Q C 2.466 178.467 176.000 0.002 0.000 0.963 92 Q CA 1.108 56.913 55.803 0.004 0.000 0.866 92 Q CB -0.445 28.301 28.738 0.013 0.000 0.931 92 Q HN 0.916 nan 8.270 nan 0.000 0.452 93 I N -3.771 116.781 120.570 -0.031 0.000 3.684 93 I HA 0.326 4.496 4.170 -0.001 0.000 0.304 93 I C 0.820 176.851 176.117 -0.144 0.000 1.278 93 I CA 0.620 61.864 61.300 -0.094 0.000 1.272 93 I CB -0.256 37.643 38.000 -0.169 0.000 1.029 93 I HN 0.122 nan 8.210 nan 0.000 0.458 94 G N 1.548 110.305 108.800 -0.072 0.000 2.198 94 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.257 94 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.257 94 G C 0.228 175.085 174.900 -0.072 0.000 1.042 94 G CA 0.112 45.178 45.100 -0.057 0.000 0.791 94 G HN 0.612 nan 8.290 nan 0.000 0.502 95 C N 1.983 121.236 119.300 -0.078 0.000 2.585 95 C HA 0.771 5.230 4.460 -0.001 0.000 0.406 95 C C 1.193 176.159 174.990 -0.040 0.000 1.312 95 C CA 0.770 59.747 59.018 -0.068 0.000 1.924 95 C CB -0.537 27.162 27.740 -0.069 0.000 2.578 95 C HN 1.093 nan 8.230 nan 0.000 0.580 96 T N 4.661 119.195 114.554 -0.032 0.000 2.906 96 T HA 0.598 4.947 4.350 -0.001 0.000 0.295 96 T C -0.806 173.891 174.700 -0.005 0.000 1.075 96 T CA -0.829 61.260 62.100 -0.017 0.000 1.005 96 T CB 0.984 69.840 68.868 -0.020 0.000 1.136 96 T HN 0.594 nan 8.240 nan 0.000 0.498 97 L N 2.071 123.303 121.223 0.016 0.000 2.292 97 L HA 0.547 4.887 4.340 -0.001 0.000 0.284 97 L C -0.357 176.554 176.870 0.069 0.000 1.065 97 L CA -0.700 54.174 54.840 0.057 0.000 0.806 97 L CB 0.751 42.869 42.059 0.097 0.000 1.175 97 L HN 0.725 nan 8.230 nan 0.000 0.431 98 N N 3.240 121.999 118.700 0.097 0.000 2.310 98 N HA 0.729 5.469 4.740 -0.001 0.000 0.292 98 N C -1.156 174.461 175.510 0.178 0.000 1.049 98 N CA -0.500 52.580 53.050 0.050 0.000 0.849 98 N CB 2.020 40.508 38.487 0.001 0.000 1.532 98 N HN 0.409 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574