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 1sp5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 1.060 120.869 119.800 0.014 0.000 2.348 2 Q HA 0.635 4.977 4.340 0.003 0.000 0.265 2 Q C -1.108 174.900 176.000 0.014 0.000 0.998 2 Q CA -0.616 55.194 55.803 0.011 0.000 0.831 2 Q CB 0.960 29.709 28.738 0.017 0.000 1.251 2 Q HN 0.396 nan 8.270 nan 0.000 0.456 3 I N 3.154 123.727 120.570 0.005 0.000 2.339 3 I HA 0.212 4.384 4.170 0.003 0.000 0.290 3 I C 0.498 176.616 176.117 0.002 0.000 0.994 3 I CA -0.586 60.719 61.300 0.009 0.000 1.191 3 I CB 1.868 39.867 38.000 -0.002 0.000 1.343 3 I HN 0.570 nan 8.210 nan 0.000 0.458 4 T N 5.984 120.553 114.554 0.025 0.000 2.898 4 T HA 0.297 4.649 4.350 0.003 0.000 0.301 4 T C 0.767 175.454 174.700 -0.021 0.000 1.049 4 T CA 0.065 62.170 62.100 0.009 0.000 1.095 4 T CB 0.457 69.415 68.868 0.150 0.000 0.976 4 T HN 0.473 nan 8.240 nan 0.000 0.539 5 L N 3.161 124.305 121.223 -0.132 0.000 2.769 5 L HA 0.262 4.604 4.340 0.003 0.000 0.240 5 L C 1.275 178.108 176.870 -0.061 0.000 1.163 5 L CA -0.334 54.442 54.840 -0.107 0.000 0.962 5 L CB -0.022 41.944 42.059 -0.156 0.000 1.258 5 L HN 0.796 nan 8.230 nan 0.000 0.513 6 W N 0.770 122.063 121.300 -0.011 0.000 2.374 6 W HA -0.129 4.532 4.660 0.003 0.000 0.288 6 W C 1.133 177.645 176.519 -0.012 0.000 1.218 6 W CA 0.171 57.509 57.345 -0.011 0.000 1.245 6 W CB 0.131 29.587 29.460 -0.008 0.000 1.126 6 W HN 0.190 nan 8.180 nan 0.000 0.545 7 Q N -1.036 118.896 119.800 0.220 0.000 2.445 7 Q HA 0.364 4.706 4.340 0.003 0.000 0.281 7 Q C -0.287 175.752 176.000 0.065 0.000 1.101 7 Q CA -0.913 54.961 55.803 0.119 0.000 0.833 7 Q CB 0.963 29.759 28.738 0.096 0.000 1.416 7 Q HN -0.127 nan 8.270 nan 0.000 0.451 8 R N 2.003 122.527 120.500 0.041 0.000 2.570 8 R HA 0.102 4.445 4.340 0.003 0.000 0.277 8 R C -1.881 174.430 176.300 0.018 0.000 1.039 8 R CA -0.951 55.161 56.100 0.020 0.000 1.065 8 R CB -0.065 30.243 30.300 0.012 0.000 0.964 8 R HN 0.374 nan 8.270 nan 0.000 0.428 9 P HA 0.066 nan 4.420 nan 0.000 0.237 9 P C -0.763 176.537 177.300 0.000 0.000 1.788 9 P CA 0.164 63.266 63.100 0.004 0.000 1.061 9 P CB 0.123 31.819 31.700 -0.007 0.000 1.967 10 L N 3.046 124.272 121.223 0.005 0.000 2.292 10 L HA 0.437 4.779 4.340 0.003 0.000 0.284 10 L C 0.879 177.750 176.870 0.002 0.000 1.065 10 L CA -0.687 54.154 54.840 0.002 0.000 0.806 10 L CB 1.480 43.541 42.059 0.004 0.000 1.175 10 L HN 0.122 nan 8.230 nan 0.000 0.431 11 V N -0.580 119.333 119.914 -0.001 0.000 3.141 11 V HA 0.634 4.756 4.120 0.003 0.000 0.312 11 V C -0.142 175.953 176.094 0.001 0.000 1.157 11 V CA -0.691 61.609 62.300 0.001 0.000 1.041 11 V CB 1.932 33.753 31.823 -0.005 0.000 1.071 11 V HN 0.600 nan 8.190 nan 0.000 0.441 12 T N 3.436 117.993 114.554 0.005 0.000 2.845 12 T HA 0.733 5.085 4.350 0.003 0.000 0.288 12 T C -0.061 174.643 174.700 0.007 0.000 0.980 12 T CA 0.029 62.132 62.100 0.006 0.000 1.071 12 T CB 0.713 69.586 68.868 0.008 0.000 0.941 12 T HN 0.938 nan 8.240 nan 0.000 0.487 13 I N -0.492 120.080 120.570 0.003 0.000 3.002 13 I HA 0.794 4.966 4.170 0.003 0.000 0.310 13 I C -0.800 175.318 176.117 0.002 0.000 1.087 13 I CA -1.306 59.997 61.300 0.005 0.000 1.017 13 I CB 2.329 40.328 38.000 -0.001 0.000 1.226 13 I HN 0.354 nan 8.210 nan 0.000 0.443 14 K N 3.776 124.178 120.400 0.003 0.000 2.426 14 K HA 0.703 5.025 4.320 0.003 0.000 0.254 14 K C -1.899 174.697 176.600 -0.007 0.000 0.936 14 K CA -0.711 55.575 56.287 -0.002 0.000 0.801 14 K CB 2.454 34.956 32.500 0.002 0.000 1.139 14 K HN 0.811 nan 8.250 nan 0.000 0.424 15 I N 2.534 123.094 120.570 -0.017 0.000 2.610 15 I HA 0.334 4.506 4.170 0.003 0.000 0.289 15 I C 0.271 176.368 176.117 -0.033 0.000 1.163 15 I CA 0.089 61.373 61.300 -0.026 0.000 1.044 15 I CB 1.739 39.717 38.000 -0.036 0.000 1.251 15 I HN 0.874 nan 8.210 nan 0.000 0.424 16 G N 4.699 113.479 108.800 -0.033 0.000 2.283 16 G HA2 -0.111 3.851 3.960 0.003 0.000 0.280 16 G HA3 -0.111 3.851 3.960 0.003 0.000 0.280 16 G C 1.065 175.951 174.900 -0.024 0.000 1.029 16 G CA 0.753 45.832 45.100 -0.034 0.000 0.840 16 G HN 2.068 nan 8.290 nan 0.000 0.505 17 G N -1.607 107.182 108.800 -0.017 0.000 2.363 17 G HA2 -0.292 3.671 3.960 0.003 0.000 0.238 17 G HA3 -0.292 3.671 3.960 0.003 0.000 0.238 17 G C 0.505 175.397 174.900 -0.013 0.000 1.062 17 G CA 0.944 46.036 45.100 -0.013 0.000 0.629 17 G HN 1.303 nan 8.290 nan 0.000 0.514 18 Q N 0.628 120.418 119.800 -0.018 0.000 2.311 18 Q HA 0.582 4.925 4.340 0.003 0.000 0.272 18 Q C 0.313 176.304 176.000 -0.014 0.000 1.012 18 Q CA 0.044 55.836 55.803 -0.018 0.000 0.891 18 Q CB 1.070 29.794 28.738 -0.024 0.000 1.201 18 Q HN 0.470 nan 8.270 nan 0.000 0.391 19 L N 3.135 124.352 121.223 -0.011 0.000 2.292 19 L HA 0.428 4.770 4.340 0.003 0.000 0.284 19 L C -0.056 176.808 176.870 -0.009 0.000 1.065 19 L CA -0.149 54.687 54.840 -0.007 0.000 0.806 19 L CB 0.894 42.950 42.059 -0.004 0.000 1.175 19 L HN 0.556 nan 8.230 nan 0.000 0.431 20 K N 2.037 122.432 120.400 -0.009 0.000 2.480 20 K HA 0.396 4.718 4.320 0.003 0.000 0.258 20 K C -1.258 175.338 176.600 -0.007 0.000 0.990 20 K CA -0.860 55.421 56.287 -0.010 0.000 0.857 20 K CB 2.670 35.161 32.500 -0.015 0.000 1.384 20 K HN 0.435 nan 8.250 nan 0.000 0.446 21 E N 0.893 121.089 120.200 -0.007 0.000 2.175 21 E HA 0.589 4.941 4.350 0.003 0.000 0.278 21 E C -1.621 174.975 176.600 -0.007 0.000 0.969 21 E CA -0.604 55.793 56.400 -0.005 0.000 0.796 21 E CB 1.434 31.132 29.700 -0.004 0.000 1.104 21 E HN 0.617 nan 8.360 nan 0.000 0.395 22 A N 3.889 126.705 122.820 -0.007 0.000 2.556 22 A HA 0.506 4.828 4.320 0.003 0.000 0.294 22 A C -1.781 175.798 177.584 -0.009 0.000 1.091 22 A CA -0.786 51.245 52.037 -0.009 0.000 0.704 22 A CB 1.397 20.391 19.000 -0.010 0.000 1.300 22 A HN 0.560 nan 8.150 nan 0.000 0.406 23 L N 1.679 122.896 121.223 -0.010 0.000 2.264 23 L HA 0.525 4.867 4.340 0.003 0.000 0.289 23 L C -0.719 176.143 176.870 -0.014 0.000 1.044 23 L CA -0.241 54.593 54.840 -0.011 0.000 0.807 23 L CB 0.555 42.607 42.059 -0.011 0.000 1.192 23 L HN 0.578 nan 8.230 nan 0.000 0.425 24 L N 5.095 126.309 121.223 -0.015 0.000 2.385 24 L HA 0.244 4.586 4.340 0.003 0.000 0.281 24 L C -0.358 176.501 176.870 -0.019 0.000 1.106 24 L CA 0.010 54.839 54.840 -0.019 0.000 0.856 24 L CB 0.229 42.274 42.059 -0.023 0.000 1.186 24 L HN 0.596 nan 8.230 nan 0.000 0.453 25 D N 2.014 122.403 120.400 -0.018 0.000 2.446 25 D HA 0.099 4.741 4.640 0.003 0.000 0.251 25 D C 1.194 177.483 176.300 -0.018 0.000 1.137 25 D CA -0.414 53.575 54.000 -0.019 0.000 0.890 25 D CB 1.402 42.191 40.800 -0.019 0.000 1.071 25 D HN 0.569 nan 8.370 nan 0.000 0.528 26 T N -0.254 114.289 114.554 -0.019 0.000 3.051 26 T HA 0.017 4.369 4.350 0.003 0.000 0.269 26 T C 1.708 176.399 174.700 -0.015 0.000 1.127 26 T CA 0.681 62.772 62.100 -0.014 0.000 1.107 26 T CB 0.055 68.916 68.868 -0.011 0.000 0.898 26 T HN 0.293 nan 8.240 nan 0.000 0.517 27 G N 0.657 109.445 108.800 -0.021 0.000 2.813 27 G HA2 0.472 4.435 3.960 0.003 0.000 0.209 27 G HA3 0.472 4.435 3.960 0.003 0.000 0.209 27 G C 0.490 175.375 174.900 -0.024 0.000 1.150 27 G CA 0.047 45.133 45.100 -0.024 0.000 0.785 27 G HN 0.817 nan 8.290 nan 0.000 0.535 28 A N 0.509 123.316 122.820 -0.021 0.000 2.276 28 A HA 0.521 4.843 4.320 0.003 0.000 0.316 28 A C 0.746 178.324 177.584 -0.010 0.000 1.229 28 A CA -0.481 51.544 52.037 -0.020 0.000 0.851 28 A CB 0.823 19.812 19.000 -0.019 0.000 1.165 28 A HN 0.062 nan 8.150 nan 0.000 0.513 29 D N 1.021 121.417 120.400 -0.007 0.000 2.117 29 D HA -0.055 4.587 4.640 0.003 0.000 0.198 29 D C -0.001 176.303 176.300 0.007 0.000 0.982 29 D CA 1.508 55.509 54.000 0.002 0.000 0.828 29 D CB 0.258 41.063 40.800 0.007 0.000 0.967 29 D HN 0.613 nan 8.370 nan 0.000 0.464 30 D N -0.389 120.016 120.400 0.008 0.000 2.450 30 D HA 0.238 4.880 4.640 0.003 0.000 0.238 30 D C -0.361 175.946 176.300 0.011 0.000 1.020 30 D CA -0.322 53.688 54.000 0.016 0.000 1.010 30 D CB 1.793 42.609 40.800 0.027 0.000 1.342 30 D HN -0.246 nan 8.370 nan 0.000 0.530 31 T N 0.588 115.152 114.554 0.017 0.000 2.817 31 T HA 0.403 4.755 4.350 0.003 0.000 0.293 31 T C -0.075 174.635 174.700 0.017 0.000 0.964 31 T CA -0.377 61.731 62.100 0.012 0.000 1.085 31 T CB 0.725 69.602 68.868 0.014 0.000 0.921 31 T HN 0.037 nan 8.240 nan 0.000 0.502 32 V N 5.406 125.324 119.914 0.007 0.000 2.525 32 V HA 0.473 4.595 4.120 0.003 0.000 0.299 32 V C -0.290 175.802 176.094 -0.003 0.000 1.034 32 V CA -0.881 61.423 62.300 0.007 0.000 0.863 32 V CB 1.412 33.235 31.823 0.001 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 2.858 124.079 121.223 -0.005 0.000 2.334 33 L HA 0.604 4.946 4.340 0.003 0.000 0.272 33 L C 0.530 177.387 176.870 -0.022 0.000 1.020 33 L CA -0.769 54.060 54.840 -0.018 0.000 0.812 33 L CB 1.920 43.961 42.059 -0.030 0.000 1.264 33 L HN 0.607 nan 8.230 nan 0.000 0.439 34 E N 0.909 121.094 120.200 -0.025 0.000 2.409 34 E HA 0.028 4.380 4.350 0.003 0.000 0.257 34 E C -0.479 176.099 176.600 -0.036 0.000 1.150 34 E CA -0.568 55.816 56.400 -0.027 0.000 0.942 34 E CB 0.462 30.148 29.700 -0.024 0.000 0.979 34 E HN 0.332 nan 8.360 nan 0.000 0.447 35 E N 1.664 121.841 120.200 -0.037 0.000 2.765 35 E HA -0.080 4.272 4.350 0.003 0.000 0.256 35 E C 0.007 176.575 176.600 -0.053 0.000 0.935 35 E CA 1.065 57.436 56.400 -0.048 0.000 0.954 35 E CB 0.043 29.716 29.700 -0.044 0.000 0.908 35 E HN 0.429 nan 8.360 nan 0.000 0.500 36 M N -0.565 118.993 119.600 -0.070 0.000 2.956 36 M HA 0.323 4.805 4.480 0.003 0.000 0.272 36 M C -0.949 175.286 176.300 -0.107 0.000 1.132 36 M CA -0.859 54.392 55.300 -0.080 0.000 0.805 36 M CB 1.806 34.353 32.600 -0.088 0.000 1.639 36 M HN 0.122 nan 8.290 nan 0.000 0.520 37 S N 0.838 116.476 115.700 -0.103 0.000 2.525 37 S HA 0.871 5.343 4.470 0.003 0.000 0.290 37 S C -1.097 173.378 174.600 -0.209 0.000 1.152 37 S CA -0.627 57.508 58.200 -0.108 0.000 1.072 37 S CB 0.764 63.940 63.200 -0.040 0.000 1.027 37 S HN 0.616 nan 8.310 nan 0.000 0.500 38 L N 4.523 125.533 121.223 -0.354 0.000 2.350 38 L HA 0.633 4.975 4.340 0.003 0.000 0.260 38 L C -2.082 174.673 176.870 -0.192 0.000 1.015 38 L CA -2.229 52.323 54.840 -0.480 0.000 0.821 38 L CB 2.529 43.915 42.059 -1.122 0.000 1.370 38 L HN 0.555 nan 8.230 nan 0.000 0.416 39 P HA 0.419 nan 4.420 nan 0.000 0.276 39 P C -0.158 177.265 177.300 0.206 0.000 1.244 39 P CA 0.210 63.355 63.100 0.074 0.000 0.801 39 P CB 1.494 33.215 31.700 0.035 0.000 1.006 40 G N 1.297 110.230 108.800 0.221 0.000 2.655 40 G HA2 -0.089 3.873 3.960 0.003 0.000 0.680 40 G HA3 -0.089 3.873 3.960 0.003 0.000 0.680 40 G C -0.607 174.465 174.900 0.286 0.000 1.302 40 G CA -0.612 44.626 45.100 0.230 0.000 0.872 40 G HN 0.897 nan 8.290 nan 0.000 0.540 41 R N -0.430 120.158 120.500 0.147 0.000 2.543 41 R HA 0.794 5.136 4.340 0.003 0.000 0.268 41 R C 0.307 176.589 176.300 -0.029 0.000 1.067 41 R CA -0.250 55.853 56.100 0.005 0.000 1.142 41 R CB 1.091 31.328 30.300 -0.107 0.000 1.110 41 R HN 1.165 nan 8.270 nan 0.000 0.549 42 W N -0.433 120.693 121.300 -0.290 0.000 3.047 42 W HA 0.528 5.190 4.660 0.003 0.000 0.341 42 W C -1.605 174.753 176.519 -0.268 0.000 1.225 42 W CA -1.235 55.813 57.345 -0.496 0.000 1.150 42 W CB 0.964 29.767 29.460 -1.096 0.000 1.470 42 W HN 0.718 nan 8.180 nan 0.000 0.578 43 K N 1.114 121.548 120.400 0.057 0.000 2.469 43 K HA 0.611 4.933 4.320 0.003 0.000 0.254 43 K C -2.885 173.874 176.600 0.265 0.000 0.939 43 K CA -1.822 54.458 56.287 -0.011 0.000 0.812 43 K CB 2.733 35.196 32.500 -0.062 0.000 1.301 43 K HN 0.009 nan 8.250 nan 0.000 0.433 44 P HA 0.135 nan 4.420 nan 0.000 0.274 44 P C -1.276 176.102 177.300 0.131 0.000 1.231 44 P CA -0.238 63.014 63.100 0.253 0.000 0.790 44 P CB 1.052 32.891 31.700 0.231 0.000 0.951 45 K N 1.405 121.873 120.400 0.113 0.000 2.556 45 K HA 0.514 4.836 4.320 0.003 0.000 0.274 45 K C -1.275 175.384 176.600 0.098 0.000 0.966 45 K CA -0.757 55.584 56.287 0.090 0.000 0.865 45 K CB 1.608 34.161 32.500 0.087 0.000 1.444 45 K HN 0.320 nan 8.250 nan 0.000 0.433 46 M N 4.581 124.251 119.600 0.116 0.000 2.311 46 M HA 0.446 4.928 4.480 0.003 0.000 0.325 46 M C -0.386 176.075 176.300 0.267 0.000 1.061 46 M CA -0.736 54.674 55.300 0.183 0.000 0.957 46 M CB 1.056 33.745 32.600 0.149 0.000 1.646 46 M HN 0.577 nan 8.290 nan 0.000 0.434 47 I N -0.381 120.333 120.570 0.240 0.000 2.646 47 I HA 1.016 5.188 4.170 0.003 0.000 0.299 47 I C -0.039 175.983 176.117 -0.158 0.000 1.036 47 I CA -0.810 60.555 61.300 0.108 0.000 1.074 47 I CB 2.292 40.307 38.000 0.024 0.000 1.258 47 I HN 0.633 nan 8.210 nan 0.000 0.430 48 G N 1.886 110.342 108.800 -0.574 0.000 2.537 48 G HA2 0.850 4.812 3.960 0.003 0.000 0.308 48 G HA3 0.850 4.812 3.960 0.003 0.000 0.308 48 G C -0.747 173.816 174.900 -0.562 0.000 1.237 48 G CA -0.577 43.798 45.100 -1.209 0.000 0.968 48 G HN 1.143 nan 8.290 nan 0.000 0.481 49 G N -0.948 107.581 108.800 -0.452 0.000 2.578 49 G HA2 0.414 4.376 3.960 0.003 0.000 0.302 49 G HA3 0.414 4.376 3.960 0.003 0.000 0.302 49 G C -1.026 173.771 174.900 -0.171 0.000 1.243 49 G CA -0.813 44.147 45.100 -0.234 0.000 0.843 49 G HN 0.564 nan 8.290 nan 0.000 0.486 50 I N 1.877 122.384 120.570 -0.104 0.000 2.683 50 I HA 0.316 4.488 4.170 0.003 0.000 0.286 50 I C 1.733 177.813 176.117 -0.061 0.000 1.175 50 I CA 2.229 63.489 61.300 -0.067 0.000 1.429 50 I CB 0.137 38.109 38.000 -0.047 0.000 1.371 50 I HN 1.639 nan 8.210 nan 0.000 0.569 51 G N 4.030 112.807 108.800 -0.038 0.000 2.213 51 G HA2 -0.039 3.923 3.960 0.003 0.000 0.236 51 G HA3 -0.039 3.923 3.960 0.003 0.000 0.236 51 G C 0.626 175.523 174.900 -0.004 0.000 0.991 51 G CA 0.074 45.163 45.100 -0.019 0.000 0.629 51 G HN 1.637 nan 8.290 nan 0.000 0.517 52 G N -1.189 107.588 108.800 -0.039 0.000 2.378 52 G HA2 0.363 4.325 3.960 0.003 0.000 0.198 52 G HA3 0.363 4.325 3.960 0.003 0.000 0.198 52 G C -0.500 174.332 174.900 -0.113 0.000 1.223 52 G CA -0.101 45.019 45.100 0.034 0.000 1.088 52 G HN 1.146 nan 8.290 nan 0.000 0.530 53 F N 0.875 120.827 119.950 0.003 0.000 2.507 53 F HA 0.827 5.354 4.527 0.000 0.000 0.327 53 F C 0.958 176.761 175.800 0.004 0.000 1.068 53 F CA -0.398 57.604 58.000 0.005 0.000 0.965 53 F CB 1.854 40.858 39.000 0.006 0.000 1.192 53 F HN 0.657 nan 8.300 nan 0.000 0.476 54 I N -0.753 119.919 120.570 0.170 0.000 2.730 54 I HA 0.563 4.735 4.170 0.003 0.000 0.298 54 I C -1.131 175.051 176.117 0.108 0.000 1.089 54 I CA -1.118 60.243 61.300 0.101 0.000 1.041 54 I CB 2.226 40.251 38.000 0.041 0.000 1.235 54 I HN 0.456 nan 8.210 nan 0.000 0.423 55 K N 4.259 124.704 120.400 0.075 0.000 2.172 55 K HA 0.677 4.999 4.320 0.003 0.000 0.276 55 K C -0.779 175.842 176.600 0.035 0.000 1.013 55 K CA -0.573 55.753 56.287 0.065 0.000 0.913 55 K CB 1.503 34.035 32.500 0.053 0.000 1.055 55 K HN 0.680 nan 8.250 nan 0.000 0.461 56 V N 0.668 120.605 119.914 0.038 0.000 3.102 56 V HA 0.624 4.746 4.120 0.003 0.000 0.312 56 V C -1.000 175.092 176.094 -0.004 0.000 1.135 56 V CA -1.259 61.045 62.300 0.007 0.000 1.022 56 V CB 1.813 33.653 31.823 0.028 0.000 1.056 56 V HN 0.765 nan 8.190 nan 0.000 0.436 57 R N 1.635 122.087 120.500 -0.080 0.000 2.294 57 R HA 0.479 4.821 4.340 0.003 0.000 0.319 57 R C -0.682 175.619 176.300 0.002 0.000 0.984 57 R CA -0.451 55.563 56.100 -0.143 0.000 0.861 57 R CB 1.814 31.696 30.300 -0.698 0.000 1.104 57 R HN 0.899 nan 8.270 nan 0.000 0.451 58 Q N 3.535 123.377 119.800 0.069 0.000 2.331 58 Q HA 0.203 4.545 4.340 0.003 0.000 0.257 58 Q C -1.454 174.564 176.000 0.030 0.000 0.957 58 Q CA -0.440 55.416 55.803 0.088 0.000 0.923 58 Q CB 0.730 29.522 28.738 0.090 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.383 122.759 120.300 0.127 0.000 2.352 59 Y HA 0.316 4.868 4.550 0.003 0.000 0.339 59 Y C -0.162 175.786 175.900 0.081 0.000 0.992 59 Y CA -0.783 57.393 58.100 0.126 0.000 1.100 59 Y CB 1.508 40.026 38.460 0.098 0.000 1.192 59 Y HN 0.599 nan 8.280 nan 0.000 0.458 60 D N 1.793 122.319 120.400 0.211 0.000 2.332 60 D HA 0.192 4.834 4.640 0.003 0.000 0.252 60 D C -0.423 175.949 176.300 0.120 0.000 1.050 60 D CA -0.397 53.683 54.000 0.133 0.000 0.970 60 D CB 1.039 41.891 40.800 0.087 0.000 1.141 60 D HN 0.560 nan 8.370 nan 0.000 0.485 61 Q N -0.197 119.653 119.800 0.083 0.000 2.443 61 Q HA -0.173 4.169 4.340 0.003 0.000 0.337 61 Q C -0.624 175.413 176.000 0.062 0.000 1.401 61 Q CA 0.370 56.211 55.803 0.063 0.000 0.943 61 Q CB -0.832 27.940 28.738 0.056 0.000 1.177 61 Q HN 0.320 nan 8.270 nan 0.000 0.394 62 I N 1.046 121.651 120.570 0.058 0.000 2.437 62 I HA 0.359 4.531 4.170 0.003 0.000 0.298 62 I C 0.180 176.309 176.117 0.020 0.000 0.984 62 I CA -0.942 60.378 61.300 0.033 0.000 1.214 62 I CB 1.413 39.425 38.000 0.020 0.000 1.365 62 I HN 0.216 nan 8.210 nan 0.000 0.469 63 L N 7.697 128.926 121.223 0.009 0.000 2.309 63 L HA 0.635 4.977 4.340 0.003 0.000 0.282 63 L C -0.692 176.179 176.870 0.003 0.000 1.036 63 L CA 0.112 54.958 54.840 0.010 0.000 0.806 63 L CB 0.879 42.944 42.059 0.010 0.000 1.220 63 L HN 0.386 nan 8.230 nan 0.000 0.429 64 I N 3.386 123.961 120.570 0.009 0.000 2.769 64 I HA 0.387 4.559 4.170 0.003 0.000 0.298 64 I C -0.729 175.399 176.117 0.018 0.000 1.128 64 I CA -0.724 60.580 61.300 0.006 0.000 1.031 64 I CB 2.367 40.369 38.000 0.003 0.000 1.235 64 I HN 0.562 nan 8.210 nan 0.000 0.423 65 E N 5.107 125.318 120.200 0.019 0.000 2.151 65 E HA 0.564 4.916 4.350 0.003 0.000 0.275 65 E C -1.209 175.413 176.600 0.037 0.000 0.936 65 E CA -0.584 55.838 56.400 0.036 0.000 0.777 65 E CB 2.431 32.149 29.700 0.030 0.000 1.108 65 E HN 0.357 nan 8.360 nan 0.000 0.401 66 I N 2.709 123.312 120.570 0.055 0.000 2.382 66 I HA 0.148 4.320 4.170 0.003 0.000 0.285 66 I C -0.122 176.032 176.117 0.061 0.000 1.007 66 I CA -0.617 60.701 61.300 0.031 0.000 1.142 66 I CB 1.191 39.190 38.000 -0.003 0.000 1.289 66 I HN 0.716 nan 8.210 nan 0.000 0.453 67 C N 5.433 124.767 119.300 0.057 0.000 4.235 67 C HA -0.164 4.298 4.460 0.003 0.000 0.301 67 C C 1.666 176.776 174.990 0.199 0.000 1.409 67 C CA 0.728 59.800 59.018 0.090 0.000 2.024 67 C CB -2.520 25.252 27.740 0.052 0.000 1.286 67 C HN 1.308 nan 8.230 nan 0.000 0.746 68 G N -1.253 107.630 108.800 0.138 0.000 2.205 68 G HA2 -0.251 3.711 3.960 0.003 0.000 0.261 68 G HA3 -0.251 3.711 3.960 0.003 0.000 0.261 68 G C -0.110 174.844 174.900 0.090 0.000 0.980 68 G CA 0.577 45.737 45.100 0.100 0.000 0.632 68 G HN 0.897 nan 8.290 nan 0.000 0.533 69 H N 1.194 120.265 119.070 0.002 0.000 2.517 69 H HA 0.371 4.930 4.556 0.004 0.000 0.317 69 H C 0.238 175.567 175.328 0.002 0.000 1.080 69 H CA -0.535 55.514 56.048 0.002 0.000 1.301 69 H CB 0.956 30.720 29.762 0.003 0.000 1.425 69 H HN 0.196 nan 8.280 nan 0.000 0.471 70 K N 1.752 122.210 120.400 0.096 0.000 2.237 70 K HA 0.513 4.835 4.320 0.003 0.000 0.270 70 K C -0.465 176.171 176.600 0.061 0.000 1.015 70 K CA -0.368 55.954 56.287 0.059 0.000 0.949 70 K CB 1.017 33.535 32.500 0.030 0.000 0.976 70 K HN 0.624 nan 8.250 nan 0.000 0.472 71 A N 3.292 126.137 122.820 0.043 0.000 2.488 71 A HA 0.582 4.904 4.320 0.003 0.000 0.298 71 A C -1.061 176.540 177.584 0.027 0.000 1.044 71 A CA -0.759 51.299 52.037 0.035 0.000 0.693 71 A CB 0.838 19.857 19.000 0.031 0.000 1.272 71 A HN 0.648 nan 8.150 nan 0.000 0.402 72 I N 1.411 121.996 120.570 0.026 0.000 2.530 72 I HA 0.806 4.978 4.170 0.003 0.000 0.297 72 I C 0.681 176.815 176.117 0.029 0.000 1.011 72 I CA -0.236 61.079 61.300 0.026 0.000 1.107 72 I CB 2.465 40.480 38.000 0.026 0.000 1.285 72 I HN 1.025 nan 8.210 nan 0.000 0.436 73 G N 2.645 111.466 108.800 0.034 0.000 2.321 73 G HA2 0.218 4.180 3.960 0.003 0.000 0.296 73 G HA3 0.218 4.180 3.960 0.003 0.000 0.296 73 G C -1.317 173.614 174.900 0.053 0.000 1.287 73 G CA -0.646 44.478 45.100 0.039 0.000 0.846 73 G HN 0.385 nan 8.290 nan 0.000 0.508 74 T N 0.129 114.718 114.554 0.058 0.000 2.884 74 T HA 0.521 4.873 4.350 0.003 0.000 0.298 74 T C -0.211 174.537 174.700 0.079 0.000 0.998 74 T CA 0.060 62.209 62.100 0.081 0.000 1.124 74 T CB 1.297 70.208 68.868 0.073 0.000 0.931 74 T HN 0.667 nan 8.240 nan 0.000 0.531 75 V N 4.931 124.913 119.914 0.114 0.000 2.577 75 V HA 0.417 4.539 4.120 0.003 0.000 0.303 75 V C -0.274 175.911 176.094 0.153 0.000 1.042 75 V CA -0.863 61.493 62.300 0.094 0.000 0.872 75 V CB 1.641 33.492 31.823 0.048 0.000 0.998 75 V HN 0.703 nan 8.190 nan 0.000 0.423 76 L N 5.005 126.292 121.223 0.105 0.000 2.325 76 L HA 0.716 5.058 4.340 0.003 0.000 0.279 76 L C -0.612 176.308 176.870 0.084 0.000 1.054 76 L CA -0.805 54.101 54.840 0.110 0.000 0.804 76 L CB 1.782 43.882 42.059 0.068 0.000 1.200 76 L HN 0.322 nan 8.230 nan 0.000 0.436 77 V N 1.630 121.598 119.914 0.090 0.000 2.487 77 V HA 0.929 5.051 4.120 0.003 0.000 0.298 77 V C 0.301 176.387 176.094 -0.013 0.000 1.028 77 V CA -0.232 62.087 62.300 0.032 0.000 0.860 77 V CB 1.402 33.255 31.823 0.049 0.000 0.991 77 V HN 1.021 nan 8.190 nan 0.000 0.427 78 G N 4.760 113.547 108.800 -0.022 0.000 2.427 78 G HA2 0.456 4.418 3.960 0.003 0.000 0.306 78 G HA3 0.456 4.418 3.960 0.003 0.000 0.306 78 G C -3.075 171.812 174.900 -0.022 0.000 1.280 78 G CA -0.488 44.595 45.100 -0.028 0.000 0.837 78 G HN 0.394 nan 8.290 nan 0.000 0.482 79 P HA 0.170 nan 4.420 nan 0.000 0.228 79 P C 0.276 177.570 177.300 -0.011 0.000 1.748 79 P CA 0.359 63.451 63.100 -0.013 0.000 0.909 79 P CB -0.235 31.461 31.700 -0.008 0.000 1.882 80 T N 1.813 116.359 114.554 -0.014 0.000 2.910 80 T HA 0.243 4.595 4.350 0.003 0.000 0.293 80 T C -0.967 173.724 174.700 -0.015 0.000 1.015 80 T CA -1.873 60.218 62.100 -0.015 0.000 1.094 80 T CB 0.658 69.516 68.868 -0.016 0.000 0.968 80 T HN 0.074 nan 8.240 nan 0.000 0.521 81 P HA 0.107 nan 4.420 nan 0.000 0.223 81 P C 0.222 177.514 177.300 -0.013 0.000 1.151 81 P CA 0.446 63.538 63.100 -0.013 0.000 0.787 81 P CB 0.264 31.956 31.700 -0.013 0.000 0.788 82 V N -0.242 119.664 119.914 -0.014 0.000 3.120 82 V HA 0.338 4.460 4.120 0.003 0.000 0.303 82 V C -1.356 174.729 176.094 -0.014 0.000 1.238 82 V CA -1.117 61.175 62.300 -0.013 0.000 1.008 82 V CB 2.211 34.027 31.823 -0.012 0.000 1.064 82 V HN -0.168 nan 8.190 nan 0.000 0.434 83 N N 4.061 122.752 118.700 -0.014 0.000 2.492 83 N HA 0.397 5.139 4.740 0.003 0.000 0.262 83 N C -0.713 174.789 175.510 -0.013 0.000 1.202 83 N CA 0.443 53.484 53.050 -0.014 0.000 0.926 83 N CB 0.848 39.326 38.487 -0.015 0.000 1.078 83 N HN 0.587 nan 8.380 nan 0.000 0.454 84 I N 2.940 123.502 120.570 -0.012 0.000 2.436 84 I HA 0.274 4.446 4.170 0.003 0.000 0.289 84 I C -0.349 175.762 176.117 -0.010 0.000 1.010 84 I CA -0.733 60.559 61.300 -0.012 0.000 1.098 84 I CB 1.700 39.691 38.000 -0.014 0.000 1.266 84 I HN 0.163 nan 8.210 nan 0.000 0.434 85 I N 5.533 126.097 120.570 -0.011 0.000 2.304 85 I HA 0.373 4.545 4.170 0.003 0.000 0.291 85 I C 0.828 176.940 176.117 -0.009 0.000 1.018 85 I CA -0.011 61.284 61.300 -0.009 0.000 1.260 85 I CB 0.604 38.596 38.000 -0.012 0.000 1.390 85 I HN 0.599 nan 8.210 nan 0.000 0.475 86 G N 5.680 114.477 108.800 -0.005 0.000 2.557 86 G HA2 0.390 4.352 3.960 0.003 0.000 0.302 86 G HA3 0.390 4.352 3.960 0.003 0.000 0.302 86 G C 0.888 175.787 174.900 -0.003 0.000 1.311 86 G CA -0.548 44.550 45.100 -0.004 0.000 1.030 86 G HN 0.578 nan 8.290 nan 0.000 0.509 87 R N 0.147 120.646 120.500 -0.002 0.000 2.127 87 R HA -0.150 4.192 4.340 0.003 0.000 0.238 87 R C 2.352 178.655 176.300 0.004 0.000 1.134 87 R CA 1.484 57.584 56.100 0.000 0.000 0.975 87 R CB -0.190 30.111 30.300 0.002 0.000 0.865 87 R HN 0.709 nan 8.270 nan 0.000 0.447 88 N N 1.269 119.974 118.700 0.009 0.000 2.272 88 N HA -0.191 4.551 4.740 0.003 0.000 0.185 88 N C 1.480 176.998 175.510 0.013 0.000 1.014 88 N CA 1.461 54.520 53.050 0.014 0.000 0.870 88 N CB -0.174 38.325 38.487 0.020 0.000 0.975 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.313 120.915 121.223 0.009 0.000 2.470 89 L HA 0.232 4.574 4.340 0.003 0.000 0.219 89 L C 2.391 179.260 176.870 -0.001 0.000 1.071 89 L CA -0.034 54.810 54.840 0.008 0.000 0.850 89 L CB -0.095 41.969 42.059 0.008 0.000 1.040 89 L HN -0.023 nan 8.230 nan 0.000 0.475 90 L N 0.279 121.498 121.223 -0.007 0.000 2.083 90 L HA -0.192 4.150 4.340 0.003 0.000 0.209 90 L C 2.827 179.689 176.870 -0.014 0.000 1.083 90 L CA 1.976 56.805 54.840 -0.018 0.000 0.752 90 L CB -0.998 41.050 42.059 -0.018 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.586 110.966 114.554 -0.004 0.000 2.788 91 T HA -0.210 4.143 4.350 0.003 0.000 0.268 91 T C 1.825 176.528 174.700 0.006 0.000 1.044 91 T CA 0.812 62.913 62.100 0.001 0.000 1.139 91 T CB -0.254 68.617 68.868 0.006 0.000 0.867 91 T HN 0.241 nan 8.240 nan 0.000 0.454 92 Q N 1.390 121.196 119.800 0.010 0.000 2.224 92 Q HA 0.087 4.429 4.340 0.003 0.000 0.203 92 Q C 2.348 178.366 176.000 0.030 0.000 0.970 92 Q CA 1.089 56.905 55.803 0.021 0.000 0.865 92 Q CB -0.481 28.272 28.738 0.024 0.000 0.922 92 Q HN 0.913 nan 8.270 nan 0.000 0.445 93 I N -4.375 116.202 120.570 0.012 0.000 3.928 93 I HA 0.396 4.569 4.170 0.003 0.000 0.335 93 I C 0.733 176.844 176.117 -0.010 0.000 1.325 93 I CA 0.440 61.746 61.300 0.010 0.000 1.107 93 I CB -0.029 37.918 38.000 -0.088 0.000 1.014 93 I HN 0.098 nan 8.210 nan 0.000 0.400 94 G N 1.645 110.444 108.800 -0.000 0.000 2.198 94 G HA2 -0.307 3.655 3.960 0.003 0.000 0.257 94 G HA3 -0.307 3.655 3.960 0.003 0.000 0.257 94 G C 0.204 175.092 174.900 -0.021 0.000 1.042 94 G CA 0.115 45.215 45.100 0.000 0.000 0.791 94 G HN 0.602 nan 8.290 nan 0.000 0.502 95 C N 2.008 121.287 119.300 -0.034 0.000 2.576 95 C HA 0.769 5.231 4.460 0.003 0.000 0.401 95 C C 1.212 176.191 174.990 -0.019 0.000 1.314 95 C CA 0.757 59.752 59.018 -0.039 0.000 1.855 95 C CB -0.587 27.124 27.740 -0.049 0.000 2.537 95 C HN 1.069 nan 8.230 nan 0.000 0.578 96 T N 4.614 119.160 114.554 -0.014 0.000 2.901 96 T HA 0.634 4.986 4.350 0.003 0.000 0.293 96 T C -0.842 173.863 174.700 0.009 0.000 1.084 96 T CA -0.816 61.283 62.100 -0.002 0.000 1.008 96 T CB 1.051 69.916 68.868 -0.005 0.000 1.170 96 T HN 0.588 nan 8.240 nan 0.000 0.509 97 L N 1.814 123.055 121.223 0.030 0.000 2.309 97 L HA 0.604 4.946 4.340 0.003 0.000 0.282 97 L C -0.520 176.402 176.870 0.087 0.000 1.036 97 L CA -0.805 54.076 54.840 0.069 0.000 0.806 97 L CB 1.275 43.397 42.059 0.105 0.000 1.220 97 L HN 0.751 nan 8.230 nan 0.000 0.429 98 N N 2.976 121.743 118.700 0.113 0.000 2.260 98 N HA 0.751 5.493 4.740 0.003 0.000 0.293 98 N C -1.232 174.395 175.510 0.194 0.000 1.058 98 N CA -0.515 52.575 53.050 0.067 0.000 0.824 98 N CB 2.110 40.602 38.487 0.010 0.000 1.551 98 N HN 0.426 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574