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 4phv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.006 120.821 119.800 0.025 0.000 2.327 2 Q HA 0.626 4.975 4.340 0.015 0.000 0.270 2 Q C -1.140 174.879 176.000 0.031 0.000 1.022 2 Q CA -0.632 55.186 55.803 0.026 0.000 0.773 2 Q CB 0.915 29.672 28.738 0.032 0.000 1.251 2 Q HN 0.393 nan 8.270 nan 0.000 0.457 3 I N 3.825 124.409 120.570 0.023 0.000 2.336 3 I HA 0.311 4.490 4.170 0.015 0.000 0.292 3 I C 0.588 176.720 176.117 0.026 0.000 0.991 3 I CA -0.744 60.572 61.300 0.026 0.000 1.227 3 I CB 1.687 39.692 38.000 0.009 0.000 1.366 3 I HN 0.665 nan 8.210 nan 0.000 0.466 4 T N 3.433 118.021 114.554 0.056 0.000 2.881 4 T HA 0.548 4.907 4.350 0.015 0.000 0.278 4 T C 0.312 174.990 174.700 -0.038 0.000 0.982 4 T CA -0.709 61.417 62.100 0.043 0.000 0.989 4 T CB 1.486 70.487 68.868 0.222 0.000 1.058 4 T HN 0.491 nan 8.240 nan 0.000 0.529 5 L N -0.081 120.994 121.223 -0.246 0.000 3.017 5 L HA 0.340 4.689 4.340 0.015 0.000 0.255 5 L C 0.890 177.578 176.870 -0.303 0.000 1.247 5 L CA -0.612 54.074 54.840 -0.256 0.000 1.038 5 L CB -0.265 41.636 42.059 -0.264 0.000 1.380 5 L HN 0.756 nan 8.230 nan 0.000 0.548 6 W N 0.607 121.902 121.300 -0.008 0.000 2.425 6 W HA -0.032 4.637 4.660 0.015 0.000 0.277 6 W C 1.153 177.666 176.519 -0.009 0.000 1.231 6 W CA 0.366 57.706 57.345 -0.009 0.000 1.248 6 W CB -0.015 29.441 29.460 -0.006 0.000 1.117 6 W HN 0.237 nan 8.180 nan 0.000 0.568 7 Q N -0.635 119.255 119.800 0.150 0.000 2.552 7 Q HA 0.416 4.765 4.340 0.015 0.000 0.289 7 Q C -0.262 175.755 176.000 0.028 0.000 1.097 7 Q CA -1.286 54.567 55.803 0.083 0.000 0.812 7 Q CB 1.464 30.252 28.738 0.084 0.000 1.460 7 Q HN -0.190 nan 8.270 nan 0.000 0.452 8 R N 2.183 122.693 120.500 0.017 0.000 2.489 8 R HA 0.094 4.442 4.340 0.015 0.000 0.287 8 R C -1.960 174.340 176.300 0.000 0.000 1.053 8 R CA -1.126 54.972 56.100 -0.002 0.000 1.036 8 R CB 0.060 30.359 30.300 -0.001 0.000 0.966 8 R HN 0.313 nan 8.270 nan 0.000 0.432 9 P HA 0.037 nan 4.420 nan 0.000 0.241 9 P C -0.620 176.675 177.300 -0.007 0.000 1.760 9 P CA 0.260 63.355 63.100 -0.008 0.000 1.081 9 P CB 0.023 31.711 31.700 -0.020 0.000 1.975 10 L N 2.858 124.081 121.223 -0.000 0.000 2.326 10 L HA 0.437 4.786 4.340 0.015 0.000 0.278 10 L C 0.909 177.780 176.870 0.001 0.000 1.092 10 L CA -0.665 54.174 54.840 -0.001 0.000 0.810 10 L CB 1.414 43.475 42.059 0.002 0.000 1.153 10 L HN 0.124 nan 8.230 nan 0.000 0.439 11 V N -0.668 119.245 119.914 -0.001 0.000 3.130 11 V HA 0.595 4.724 4.120 0.015 0.000 0.310 11 V C -0.186 175.910 176.094 0.003 0.000 1.158 11 V CA -0.637 61.664 62.300 0.002 0.000 1.029 11 V CB 1.941 33.762 31.823 -0.002 0.000 1.057 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 3.722 118.281 114.554 0.009 0.000 2.882 12 T HA 0.727 5.086 4.350 0.015 0.000 0.287 12 T C -0.088 174.618 174.700 0.010 0.000 0.992 12 T CA 0.122 62.227 62.100 0.008 0.000 1.076 12 T CB 0.665 69.539 68.868 0.011 0.000 0.961 12 T HN 0.955 nan 8.240 nan 0.000 0.490 13 I N -0.261 120.312 120.570 0.005 0.000 2.892 13 I HA 0.785 4.964 4.170 0.015 0.000 0.306 13 I C -0.697 175.422 176.117 0.003 0.000 1.078 13 I CA -1.275 60.029 61.300 0.007 0.000 1.032 13 I CB 2.188 40.188 38.000 0.001 0.000 1.229 13 I HN 0.356 nan 8.210 nan 0.000 0.435 14 K N 4.656 125.059 120.400 0.005 0.000 2.376 14 K HA 0.722 5.051 4.320 0.015 0.000 0.257 14 K C -1.840 174.756 176.600 -0.006 0.000 0.939 14 K CA -0.674 55.612 56.287 -0.001 0.000 0.809 14 K CB 2.100 34.601 32.500 0.003 0.000 1.121 14 K HN 0.839 nan 8.250 nan 0.000 0.425 15 I N 2.636 123.197 120.570 -0.015 0.000 2.607 15 I HA 0.395 4.574 4.170 0.015 0.000 0.290 15 I C 0.225 176.324 176.117 -0.031 0.000 1.129 15 I CA 0.003 61.288 61.300 -0.024 0.000 1.042 15 I CB 1.837 39.818 38.000 -0.032 0.000 1.242 15 I HN 0.873 nan 8.210 nan 0.000 0.421 16 G N 4.738 113.519 108.800 -0.032 0.000 2.305 16 G HA2 -0.134 3.835 3.960 0.015 0.000 0.287 16 G HA3 -0.134 3.835 3.960 0.015 0.000 0.287 16 G C 1.034 175.920 174.900 -0.023 0.000 1.036 16 G CA 0.507 45.587 45.100 -0.033 0.000 0.887 16 G HN 2.130 nan 8.290 nan 0.000 0.505 17 G N -1.971 106.820 108.800 -0.016 0.000 2.175 17 G HA2 -0.292 3.677 3.960 0.015 0.000 0.265 17 G HA3 -0.292 3.677 3.960 0.015 0.000 0.265 17 G C 0.283 175.176 174.900 -0.012 0.000 0.979 17 G CA 1.419 46.512 45.100 -0.012 0.000 0.663 17 G HN 1.111 nan 8.290 nan 0.000 0.533 18 Q N -0.965 118.826 119.800 -0.015 0.000 2.301 18 Q HA 0.741 5.090 4.340 0.015 0.000 0.267 18 Q C 0.172 176.165 176.000 -0.012 0.000 1.035 18 Q CA -0.854 54.940 55.803 -0.014 0.000 0.856 18 Q CB 1.523 30.249 28.738 -0.019 0.000 1.337 18 Q HN 0.313 nan 8.270 nan 0.000 0.450 19 L N 1.974 123.192 121.223 -0.009 0.000 2.325 19 L HA 0.581 4.930 4.340 0.015 0.000 0.279 19 L C -0.474 176.391 176.870 -0.008 0.000 1.054 19 L CA -0.427 54.409 54.840 -0.006 0.000 0.804 19 L CB 1.105 43.162 42.059 -0.003 0.000 1.200 19 L HN 0.476 nan 8.230 nan 0.000 0.436 20 K N 1.689 122.085 120.400 -0.008 0.000 2.533 20 K HA 0.475 4.804 4.320 0.015 0.000 0.272 20 K C -1.361 175.235 176.600 -0.006 0.000 0.985 20 K CA -0.891 55.390 56.287 -0.009 0.000 0.876 20 K CB 2.628 35.119 32.500 -0.014 0.000 1.452 20 K HN 0.427 nan 8.250 nan 0.000 0.439 21 E N 0.558 120.754 120.200 -0.007 0.000 2.179 21 E HA 0.657 5.016 4.350 0.015 0.000 0.275 21 E C -1.324 175.272 176.600 -0.008 0.000 0.945 21 E CA -0.728 55.669 56.400 -0.005 0.000 0.792 21 E CB 1.905 31.603 29.700 -0.003 0.000 1.125 21 E HN 0.585 nan 8.360 nan 0.000 0.397 22 A N 2.733 125.549 122.820 -0.007 0.000 2.587 22 A HA 0.537 4.866 4.320 0.015 0.000 0.293 22 A C -1.786 175.792 177.584 -0.011 0.000 1.087 22 A CA -0.700 51.331 52.037 -0.010 0.000 0.692 22 A CB 1.192 20.186 19.000 -0.011 0.000 1.291 22 A HN 0.476 nan 8.150 nan 0.000 0.407 23 L N 1.183 122.398 121.223 -0.014 0.000 2.275 23 L HA 0.534 4.883 4.340 0.015 0.000 0.288 23 L C -0.662 176.196 176.870 -0.019 0.000 1.046 23 L CA -0.262 54.568 54.840 -0.016 0.000 0.805 23 L CB 0.877 42.925 42.059 -0.018 0.000 1.193 23 L HN 0.589 nan 8.230 nan 0.000 0.426 24 L N 4.884 126.094 121.223 -0.021 0.000 2.325 24 L HA 0.270 4.619 4.340 0.015 0.000 0.284 24 L C -0.426 176.428 176.870 -0.026 0.000 1.089 24 L CA -0.036 54.789 54.840 -0.025 0.000 0.836 24 L CB 0.328 42.370 42.059 -0.029 0.000 1.184 24 L HN 0.560 nan 8.230 nan 0.000 0.444 25 D N 2.088 122.474 120.400 -0.025 0.000 2.446 25 D HA 0.097 4.746 4.640 0.015 0.000 0.251 25 D C 1.169 177.455 176.300 -0.023 0.000 1.137 25 D CA -0.332 53.653 54.000 -0.026 0.000 0.890 25 D CB 1.491 42.276 40.800 -0.026 0.000 1.071 25 D HN 0.587 nan 8.370 nan 0.000 0.528 26 T N -0.373 114.167 114.554 -0.024 0.000 3.072 26 T HA 0.024 4.383 4.350 0.015 0.000 0.266 26 T C 1.662 176.350 174.700 -0.019 0.000 1.127 26 T CA 0.696 62.786 62.100 -0.018 0.000 1.107 26 T CB 0.115 68.975 68.868 -0.013 0.000 0.910 26 T HN 0.279 nan 8.240 nan 0.000 0.513 27 G N 0.587 109.372 108.800 -0.025 0.000 2.985 27 G HA2 0.495 4.464 3.960 0.015 0.000 0.209 27 G HA3 0.495 4.464 3.960 0.015 0.000 0.209 27 G C 0.453 175.336 174.900 -0.028 0.000 1.165 27 G CA 0.038 45.121 45.100 -0.028 0.000 0.776 27 G HN 0.813 nan 8.290 nan 0.000 0.541 28 A N 0.421 123.226 122.820 -0.025 0.000 2.276 28 A HA 0.534 4.863 4.320 0.015 0.000 0.316 28 A C 0.688 178.264 177.584 -0.015 0.000 1.229 28 A CA -0.502 51.521 52.037 -0.023 0.000 0.851 28 A CB 0.893 19.879 19.000 -0.023 0.000 1.165 28 A HN 0.056 nan 8.150 nan 0.000 0.513 29 D N 0.982 121.375 120.400 -0.012 0.000 2.149 29 D HA -0.046 4.603 4.640 0.015 0.000 0.201 29 D C -0.001 176.301 176.300 0.003 0.000 0.972 29 D CA 1.458 55.457 54.000 -0.002 0.000 0.835 29 D CB 0.275 41.076 40.800 0.002 0.000 0.966 29 D HN 0.634 nan 8.370 nan 0.000 0.476 30 D N -0.390 120.011 120.400 0.003 0.000 2.467 30 D HA 0.261 4.910 4.640 0.015 0.000 0.245 30 D C -0.336 175.967 176.300 0.006 0.000 1.038 30 D CA -0.344 53.662 54.000 0.011 0.000 1.038 30 D CB 1.437 42.249 40.800 0.019 0.000 1.278 30 D HN -0.270 nan 8.370 nan 0.000 0.564 31 T N 0.568 115.129 114.554 0.012 0.000 2.767 31 T HA 0.495 4.854 4.350 0.015 0.000 0.288 31 T C -0.124 174.583 174.700 0.013 0.000 0.963 31 T CA -0.529 61.576 62.100 0.009 0.000 1.019 31 T CB 0.825 69.701 68.868 0.012 0.000 0.923 31 T HN 0.123 nan 8.240 nan 0.000 0.468 32 V N 4.110 124.026 119.914 0.004 0.000 2.709 32 V HA 0.629 4.758 4.120 0.015 0.000 0.308 32 V C -0.507 175.584 176.094 -0.006 0.000 1.062 32 V CA -1.060 61.242 62.300 0.004 0.000 0.901 32 V CB 1.723 33.543 31.823 -0.003 0.000 1.003 32 V HN 0.719 nan 8.190 nan 0.000 0.425 33 L N 1.863 123.082 121.223 -0.008 0.000 2.323 33 L HA 0.623 4.972 4.340 0.015 0.000 0.265 33 L C 0.233 177.088 176.870 -0.024 0.000 1.012 33 L CA -0.804 54.024 54.840 -0.019 0.000 0.820 33 L CB 2.387 44.429 42.059 -0.028 0.000 1.334 33 L HN 0.667 nan 8.230 nan 0.000 0.427 34 E N 0.524 120.708 120.200 -0.027 0.000 2.418 34 E HA -0.000 4.359 4.350 0.015 0.000 0.261 34 E C -0.438 176.140 176.600 -0.037 0.000 1.070 34 E CA -0.297 56.086 56.400 -0.029 0.000 0.931 34 E CB 0.483 30.168 29.700 -0.026 0.000 0.954 34 E HN 0.304 nan 8.360 nan 0.000 0.439 35 E N 2.574 122.750 120.200 -0.039 0.000 2.900 35 E HA -0.103 4.256 4.350 0.015 0.000 0.259 35 E C -0.684 175.886 176.600 -0.050 0.000 0.918 35 E CA 1.019 57.391 56.400 -0.047 0.000 0.960 35 E CB -0.018 29.657 29.700 -0.041 0.000 0.908 35 E HN 0.471 nan 8.360 nan 0.000 0.511 36 M N 1.729 121.291 119.600 -0.064 0.000 3.012 36 M HA 0.411 4.900 4.480 0.015 0.000 0.272 36 M C -1.484 174.758 176.300 -0.098 0.000 1.187 36 M CA -0.866 54.390 55.300 -0.074 0.000 0.813 36 M CB 1.380 33.933 32.600 -0.079 0.000 1.626 36 M HN 0.165 nan 8.290 nan 0.000 0.507 37 N N 0.975 119.618 118.700 -0.096 0.000 2.422 37 N HA 0.688 5.437 4.740 0.015 0.000 0.266 37 N C -1.576 173.821 175.510 -0.188 0.000 1.007 37 N CA -0.506 52.483 53.050 -0.101 0.000 0.941 37 N CB 1.536 39.995 38.487 -0.047 0.000 1.115 37 N HN 0.397 nan 8.380 nan 0.000 0.492 38 L N 3.003 124.031 121.223 -0.324 0.000 2.354 38 L HA 0.619 4.968 4.340 0.015 0.000 0.269 38 L C -2.034 174.688 176.870 -0.247 0.000 1.005 38 L CA -2.018 52.513 54.840 -0.516 0.000 0.819 38 L CB 2.138 43.468 42.059 -1.215 0.000 1.311 38 L HN 0.359 nan 8.230 nan 0.000 0.423 39 P HA 0.367 nan 4.420 nan 0.000 0.275 39 P C -0.022 177.397 177.300 0.199 0.000 1.228 39 P CA 0.305 63.437 63.100 0.052 0.000 0.786 39 P CB 1.427 33.141 31.700 0.022 0.000 0.927 40 G N 1.713 110.641 108.800 0.213 0.000 2.610 40 G HA2 -0.130 3.839 3.960 0.015 0.000 0.304 40 G HA3 -0.130 3.839 3.960 0.015 0.000 0.304 40 G C -0.830 174.238 174.900 0.279 0.000 1.309 40 G CA -0.876 44.357 45.100 0.222 0.000 0.906 40 G HN 0.695 nan 8.290 nan 0.000 0.521 41 R N -0.204 120.390 120.500 0.157 0.000 2.528 41 R HA 0.570 4.919 4.340 0.015 0.000 0.271 41 R C 0.282 176.583 176.300 0.002 0.000 1.056 41 R CA 0.006 56.130 56.100 0.041 0.000 1.117 41 R CB 0.927 31.194 30.300 -0.056 0.000 1.085 41 R HN 0.730 nan 8.270 nan 0.000 0.530 42 W N 0.943 122.080 121.300 -0.271 0.000 2.882 42 W HA 0.562 5.225 4.660 0.006 0.000 0.345 42 W C -1.250 175.125 176.519 -0.240 0.000 1.125 42 W CA -1.020 56.040 57.345 -0.475 0.000 1.167 42 W CB 0.753 29.716 29.460 -0.829 0.000 1.431 42 W HN 0.312 nan 8.180 nan 0.000 0.543 43 K N 1.821 122.255 120.400 0.057 0.000 2.281 43 K HA 0.534 4.863 4.320 0.015 0.000 0.242 43 K C -2.495 174.259 176.600 0.257 0.000 0.971 43 K CA -1.701 54.584 56.287 -0.003 0.000 0.834 43 K CB 2.257 34.756 32.500 -0.001 0.000 1.181 43 K HN 0.089 nan 8.250 nan 0.000 0.435 44 P HA 0.304 nan 4.420 nan 0.000 0.286 44 P C -1.510 175.874 177.300 0.140 0.000 1.261 44 P CA -0.563 62.692 63.100 0.258 0.000 0.821 44 P CB 1.171 32.974 31.700 0.172 0.000 1.013 45 K N 1.863 122.341 120.400 0.130 0.000 2.546 45 K HA 0.560 4.889 4.320 0.015 0.000 0.264 45 K C -1.378 175.281 176.600 0.098 0.000 0.937 45 K CA -0.634 55.709 56.287 0.094 0.000 0.833 45 K CB 1.913 34.462 32.500 0.082 0.000 1.378 45 K HN 0.418 nan 8.250 nan 0.000 0.432 46 M N 5.050 124.718 119.600 0.113 0.000 2.383 46 M HA 0.490 4.979 4.480 0.015 0.000 0.325 46 M C -0.794 175.650 176.300 0.241 0.000 1.092 46 M CA -0.994 54.410 55.300 0.173 0.000 0.961 46 M CB 1.537 34.230 32.600 0.154 0.000 1.672 46 M HN 0.574 nan 8.290 nan 0.000 0.438 47 I N -0.194 120.514 120.570 0.231 0.000 2.608 47 I HA 0.898 5.077 4.170 0.015 0.000 0.295 47 I C -0.228 175.808 176.117 -0.135 0.000 1.049 47 I CA -0.769 60.592 61.300 0.101 0.000 1.063 47 I CB 2.105 40.121 38.000 0.026 0.000 1.248 47 I HN 0.645 nan 8.210 nan 0.000 0.424 48 G N 2.939 111.422 108.800 -0.528 0.000 2.368 48 G HA2 0.685 4.654 3.960 0.015 0.000 0.320 48 G HA3 0.685 4.654 3.960 0.015 0.000 0.320 48 G C -0.363 174.214 174.900 -0.537 0.000 1.158 48 G CA -0.480 43.878 45.100 -1.236 0.000 0.912 48 G HN 1.043 nan 8.290 nan 0.000 0.456 49 G N 0.655 109.205 108.800 -0.416 0.000 3.119 49 G HA2 0.434 4.403 3.960 0.015 0.000 0.206 49 G HA3 0.434 4.403 3.960 0.015 0.000 0.206 49 G C 0.649 175.434 174.900 -0.192 0.000 1.313 49 G CA -0.568 44.397 45.100 -0.225 0.000 1.010 49 G HN 0.402 nan 8.290 nan 0.000 0.578 50 I N 0.841 121.339 120.570 -0.120 0.000 2.226 50 I HA 0.027 4.206 4.170 0.015 0.000 0.245 50 I C 2.740 178.813 176.117 -0.073 0.000 1.100 50 I CA 1.961 63.210 61.300 -0.084 0.000 1.374 50 I CB -0.365 37.599 38.000 -0.060 0.000 1.057 50 I HN 0.488 nan 8.210 nan 0.000 0.413 51 G N -1.205 107.553 108.800 -0.071 0.000 2.712 51 G HA2 0.447 4.416 3.960 0.015 0.000 0.212 51 G HA3 0.447 4.416 3.960 0.015 0.000 0.212 51 G C 0.775 175.655 174.900 -0.032 0.000 1.142 51 G CA 0.626 45.701 45.100 -0.043 0.000 0.789 51 G HN 0.740 nan 8.290 nan 0.000 0.535 52 G N -1.173 107.578 108.800 -0.081 0.000 2.291 52 G HA2 0.252 4.221 3.960 0.015 0.000 0.249 52 G HA3 0.252 4.221 3.960 0.015 0.000 0.249 52 G C -1.327 173.480 174.900 -0.155 0.000 1.340 52 G CA -1.043 44.044 45.100 -0.021 0.000 1.017 52 G HN 0.108 nan 8.290 nan 0.000 0.470 53 F N 0.798 120.748 119.950 0.001 0.000 2.483 53 F HA 0.853 5.387 4.527 0.012 0.000 0.329 53 F C 0.937 176.738 175.800 0.001 0.000 1.064 53 F CA -0.468 57.533 58.000 0.002 0.000 0.986 53 F CB 1.911 40.913 39.000 0.004 0.000 1.218 53 F HN 0.636 nan 8.300 nan 0.000 0.484 54 I N -1.368 119.315 120.570 0.188 0.000 2.969 54 I HA 0.565 4.744 4.170 0.015 0.000 0.307 54 I C -1.536 174.648 176.117 0.112 0.000 1.149 54 I CA -1.151 60.213 61.300 0.107 0.000 1.008 54 I CB 2.518 40.543 38.000 0.042 0.000 1.232 54 I HN 0.387 nan 8.210 nan 0.000 0.435 55 K N 3.659 124.102 120.400 0.071 0.000 2.201 55 K HA 0.653 4.982 4.320 0.015 0.000 0.278 55 K C -0.640 175.969 176.600 0.016 0.000 1.027 55 K CA -0.673 55.648 56.287 0.058 0.000 0.909 55 K CB 2.172 34.701 32.500 0.050 0.000 1.062 55 K HN 0.592 nan 8.250 nan 0.000 0.465 56 V N -0.237 119.684 119.914 0.012 0.000 3.141 56 V HA 0.581 4.710 4.120 0.015 0.000 0.312 56 V C -0.685 175.354 176.094 -0.093 0.000 1.157 56 V CA -1.373 60.901 62.300 -0.042 0.000 1.041 56 V CB 1.910 33.731 31.823 -0.004 0.000 1.071 56 V HN 0.674 nan 8.190 nan 0.000 0.441 57 R N 1.294 121.669 120.500 -0.209 0.000 2.407 57 R HA 0.522 4.871 4.340 0.015 0.000 0.303 57 R C -0.768 175.478 176.300 -0.090 0.000 0.981 57 R CA -0.491 55.400 56.100 -0.348 0.000 0.905 57 R CB 1.857 31.592 30.300 -0.943 0.000 1.099 57 R HN 0.894 nan 8.270 nan 0.000 0.459 58 Q N 3.035 122.830 119.800 -0.009 0.000 2.325 58 Q HA 0.253 4.602 4.340 0.015 0.000 0.262 58 Q C -1.547 174.415 176.000 -0.064 0.000 0.968 58 Q CA -0.522 55.300 55.803 0.032 0.000 0.877 58 Q CB 0.868 29.647 28.738 0.068 0.000 1.253 58 Q HN 0.507 nan 8.270 nan 0.000 0.448 59 Y N 2.010 122.372 120.300 0.103 0.000 2.352 59 Y HA 0.343 4.900 4.550 0.013 0.000 0.339 59 Y C -0.230 175.710 175.900 0.067 0.000 0.992 59 Y CA -0.814 57.346 58.100 0.099 0.000 1.100 59 Y CB 1.569 40.073 38.460 0.074 0.000 1.192 59 Y HN 0.580 nan 8.280 nan 0.000 0.458 60 D N 1.486 122.004 120.400 0.196 0.000 2.268 60 D HA 0.184 4.833 4.640 0.015 0.000 0.249 60 D C -0.320 176.047 176.300 0.111 0.000 1.008 60 D CA -0.481 53.593 54.000 0.124 0.000 0.939 60 D CB 1.442 42.291 40.800 0.082 0.000 1.170 60 D HN 0.608 nan 8.370 nan 0.000 0.468 61 Q N 0.072 119.919 119.800 0.078 0.000 2.463 61 Q HA -0.156 4.192 4.340 0.015 0.000 0.299 61 Q C -0.941 175.092 176.000 0.055 0.000 1.353 61 Q CA 0.287 56.125 55.803 0.059 0.000 0.828 61 Q CB -0.672 28.097 28.738 0.052 0.000 1.157 61 Q HN 0.359 nan 8.270 nan 0.000 0.436 62 I N 1.407 122.010 120.570 0.053 0.000 2.353 62 I HA 0.227 4.406 4.170 0.015 0.000 0.293 62 I C 0.402 176.532 176.117 0.020 0.000 0.992 62 I CA -0.741 60.578 61.300 0.031 0.000 1.268 62 I CB 1.034 39.046 38.000 0.020 0.000 1.387 62 I HN 0.246 nan 8.210 nan 0.000 0.478 63 L N 8.110 129.340 121.223 0.011 0.000 2.319 63 L HA 0.523 4.872 4.340 0.015 0.000 0.280 63 L C -0.535 176.338 176.870 0.005 0.000 1.099 63 L CA 0.304 55.151 54.840 0.011 0.000 0.828 63 L CB 0.686 42.750 42.059 0.009 0.000 1.150 63 L HN 0.589 nan 8.230 nan 0.000 0.442 64 I N 3.902 124.478 120.570 0.011 0.000 2.656 64 I HA 0.403 4.582 4.170 0.015 0.000 0.292 64 I C -1.241 174.888 176.117 0.021 0.000 1.144 64 I CA -0.430 60.876 61.300 0.009 0.000 1.038 64 I CB 1.806 39.808 38.000 0.005 0.000 1.244 64 I HN 0.726 nan 8.210 nan 0.000 0.420 65 E N 7.493 127.706 120.200 0.022 0.000 2.133 65 E HA 0.518 4.877 4.350 0.015 0.000 0.274 65 E C -1.448 175.177 176.600 0.043 0.000 0.930 65 E CA -0.681 55.741 56.400 0.038 0.000 0.770 65 E CB 1.347 31.065 29.700 0.030 0.000 1.104 65 E HN 0.537 nan 8.360 nan 0.000 0.403 66 I N 4.031 124.641 120.570 0.066 0.000 2.382 66 I HA 0.172 4.351 4.170 0.015 0.000 0.286 66 I C 0.002 176.180 176.117 0.101 0.000 1.002 66 I CA -0.712 60.617 61.300 0.048 0.000 1.135 66 I CB 1.447 39.452 38.000 0.008 0.000 1.288 66 I HN 0.713 nan 8.210 nan 0.000 0.448 67 C N 5.950 125.299 119.300 0.082 0.000 4.028 67 C HA -0.165 4.304 4.460 0.015 0.000 0.300 67 C C 1.608 176.741 174.990 0.239 0.000 1.399 67 C CA 0.901 59.990 59.018 0.119 0.000 2.051 67 C CB -2.432 25.356 27.740 0.079 0.000 1.318 67 C HN 1.326 nan 8.230 nan 0.000 0.696 68 G N 0.024 108.914 108.800 0.151 0.000 2.153 68 G HA2 -0.246 3.723 3.960 0.015 0.000 0.252 68 G HA3 -0.246 3.723 3.960 0.015 0.000 0.252 68 G C -0.375 174.539 174.900 0.024 0.000 0.994 68 G CA 0.787 45.931 45.100 0.074 0.000 0.698 68 G HN 0.975 nan 8.290 nan 0.000 0.521 69 H N -0.097 118.974 119.070 0.002 0.000 2.539 69 H HA 0.547 5.112 4.556 0.015 0.000 0.332 69 H C 0.264 175.593 175.328 0.002 0.000 1.031 69 H CA -0.650 55.400 56.048 0.002 0.000 1.206 69 H CB 1.151 30.915 29.762 0.003 0.000 1.446 69 H HN 0.199 nan 8.280 nan 0.000 0.496 70 K N 1.985 122.439 120.400 0.091 0.000 2.276 70 K HA 0.672 5.001 4.320 0.015 0.000 0.283 70 K C -0.442 176.194 176.600 0.061 0.000 1.044 70 K CA -0.454 55.866 56.287 0.056 0.000 0.944 70 K CB 1.027 33.542 32.500 0.026 0.000 1.012 70 K HN 0.685 nan 8.250 nan 0.000 0.472 71 A N 3.667 126.515 122.820 0.047 0.000 2.454 71 A HA 0.736 5.065 4.320 0.015 0.000 0.302 71 A C -0.974 176.627 177.584 0.029 0.000 1.079 71 A CA -0.841 51.218 52.037 0.038 0.000 0.731 71 A CB 0.893 19.913 19.000 0.034 0.000 1.299 71 A HN 0.693 nan 8.150 nan 0.000 0.413 72 I N 1.367 121.953 120.570 0.028 0.000 2.497 72 I HA 0.644 4.823 4.170 0.015 0.000 0.284 72 I C 0.406 176.541 176.117 0.030 0.000 1.060 72 I CA -0.117 61.199 61.300 0.027 0.000 1.071 72 I CB 1.988 40.003 38.000 0.026 0.000 1.216 72 I HN 0.945 nan 8.210 nan 0.000 0.442 73 G N 3.129 111.950 108.800 0.035 0.000 2.570 73 G HA2 0.395 4.364 3.960 0.015 0.000 0.310 73 G HA3 0.395 4.364 3.960 0.015 0.000 0.310 73 G C -1.195 173.736 174.900 0.052 0.000 1.266 73 G CA -0.477 44.646 45.100 0.039 0.000 0.825 73 G HN 0.278 nan 8.290 nan 0.000 0.483 74 T N 0.388 114.975 114.554 0.055 0.000 2.851 74 T HA 0.501 4.860 4.350 0.015 0.000 0.298 74 T C -0.204 174.540 174.700 0.073 0.000 0.977 74 T CA 0.090 62.234 62.100 0.074 0.000 1.126 74 T CB 1.254 70.161 68.868 0.065 0.000 0.916 74 T HN 0.529 nan 8.240 nan 0.000 0.529 75 V N 4.735 124.712 119.914 0.105 0.000 2.656 75 V HA 0.497 4.626 4.120 0.015 0.000 0.307 75 V C -0.310 175.870 176.094 0.144 0.000 1.051 75 V CA -0.925 61.430 62.300 0.092 0.000 0.893 75 V CB 1.789 33.648 31.823 0.060 0.000 0.999 75 V HN 0.708 nan 8.190 nan 0.000 0.426 76 L N 4.380 125.661 121.223 0.098 0.000 2.334 76 L HA 0.819 5.168 4.340 0.015 0.000 0.273 76 L C -0.813 176.100 176.870 0.072 0.000 1.013 76 L CA -0.933 53.965 54.840 0.097 0.000 0.816 76 L CB 2.033 44.125 42.059 0.055 0.000 1.278 76 L HN 0.328 nan 8.230 nan 0.000 0.431 77 V N 0.840 120.795 119.914 0.067 0.000 2.656 77 V HA 0.969 5.098 4.120 0.015 0.000 0.307 77 V C 0.191 176.261 176.094 -0.040 0.000 1.051 77 V CA -0.260 62.049 62.300 0.015 0.000 0.893 77 V CB 1.537 33.384 31.823 0.040 0.000 0.999 77 V HN 1.014 nan 8.190 nan 0.000 0.426 78 G N 4.133 112.908 108.800 -0.042 0.000 2.340 78 G HA2 0.452 4.421 3.960 0.015 0.000 0.299 78 G HA3 0.452 4.421 3.960 0.015 0.000 0.299 78 G C -3.106 171.773 174.900 -0.035 0.000 1.291 78 G CA -0.468 44.602 45.100 -0.050 0.000 0.841 78 G HN 0.435 nan 8.290 nan 0.000 0.500 79 P HA 0.185 nan 4.420 nan 0.000 0.232 79 P C 0.233 177.522 177.300 -0.018 0.000 1.738 79 P CA 0.377 63.464 63.100 -0.021 0.000 0.948 79 P CB -0.197 31.494 31.700 -0.016 0.000 1.943 80 T N 1.583 116.125 114.554 -0.020 0.000 2.909 80 T HA 0.310 4.669 4.350 0.015 0.000 0.289 80 T C -1.273 173.415 174.700 -0.019 0.000 1.005 80 T CA -1.824 60.264 62.100 -0.020 0.000 1.084 80 T CB 0.722 69.578 68.868 -0.020 0.000 0.975 80 T HN 0.002 nan 8.240 nan 0.000 0.509 81 P HA 0.103 nan 4.420 nan 0.000 0.222 81 P C -0.007 177.283 177.300 -0.017 0.000 1.153 81 P CA 0.537 63.626 63.100 -0.018 0.000 0.798 81 P CB -0.092 31.597 31.700 -0.018 0.000 0.796 82 V N -4.697 115.206 119.914 -0.018 0.000 3.159 82 V HA 0.518 4.647 4.120 0.015 0.000 0.308 82 V C -0.818 175.265 176.094 -0.017 0.000 1.190 82 V CA -1.420 60.870 62.300 -0.017 0.000 1.037 82 V CB 1.735 33.549 31.823 -0.016 0.000 1.060 82 V HN -0.241 nan 8.190 nan 0.000 0.437 83 N N 1.718 120.408 118.700 -0.016 0.000 2.497 83 N HA 0.538 5.287 4.740 0.015 0.000 0.271 83 N C -0.851 174.650 175.510 -0.015 0.000 1.142 83 N CA 0.190 53.230 53.050 -0.016 0.000 0.965 83 N CB 1.305 39.782 38.487 -0.016 0.000 1.077 83 N HN 0.700 nan 8.380 nan 0.000 0.462 84 I N 3.086 123.647 120.570 -0.015 0.000 2.436 84 I HA 0.288 4.467 4.170 0.015 0.000 0.289 84 I C -0.278 175.832 176.117 -0.012 0.000 1.010 84 I CA -0.729 60.562 61.300 -0.015 0.000 1.098 84 I CB 1.753 39.742 38.000 -0.018 0.000 1.266 84 I HN 0.165 nan 8.210 nan 0.000 0.434 85 I N 5.654 126.215 120.570 -0.014 0.000 2.306 85 I HA 0.354 4.533 4.170 0.015 0.000 0.288 85 I C 0.836 176.945 176.117 -0.013 0.000 1.036 85 I CA 0.048 61.341 61.300 -0.012 0.000 1.221 85 I CB 0.508 38.498 38.000 -0.016 0.000 1.385 85 I HN 0.610 nan 8.210 nan 0.000 0.472 86 G N 5.697 114.492 108.800 -0.009 0.000 2.557 86 G HA2 0.383 4.352 3.960 0.015 0.000 0.302 86 G HA3 0.383 4.352 3.960 0.015 0.000 0.302 86 G C 0.920 175.816 174.900 -0.007 0.000 1.311 86 G CA -0.537 44.558 45.100 -0.009 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.151 120.648 120.500 -0.006 0.000 2.127 87 R HA -0.157 4.192 4.340 0.015 0.000 0.238 87 R C 2.405 178.705 176.300 0.001 0.000 1.134 87 R CA 1.546 57.644 56.100 -0.004 0.000 0.975 87 R CB -0.247 30.051 30.300 -0.002 0.000 0.865 87 R HN 0.712 nan 8.270 nan 0.000 0.447 88 N N 1.437 120.140 118.700 0.005 0.000 2.149 88 N HA -0.203 4.546 4.740 0.015 0.000 0.188 88 N C 1.605 177.120 175.510 0.009 0.000 1.019 88 N CA 1.576 54.632 53.050 0.010 0.000 0.857 88 N CB -0.371 38.126 38.487 0.017 0.000 0.997 88 N HN 0.306 nan 8.380 nan 0.000 0.426 89 L N -0.131 121.095 121.223 0.005 0.000 2.298 89 L HA 0.184 4.533 4.340 0.015 0.000 0.209 89 L C 2.555 179.420 176.870 -0.007 0.000 1.084 89 L CA 0.061 54.903 54.840 0.003 0.000 0.816 89 L CB -0.267 41.794 42.059 0.004 0.000 0.967 89 L HN 0.012 nan 8.230 nan 0.000 0.460 90 L N 0.354 121.568 121.223 -0.014 0.000 2.043 90 L HA -0.236 4.113 4.340 0.015 0.000 0.212 90 L C 2.843 179.700 176.870 -0.022 0.000 1.075 90 L CA 2.156 56.981 54.840 -0.025 0.000 0.752 90 L CB -1.037 41.009 42.059 -0.022 0.000 0.891 90 L HN 0.483 nan 8.230 nan 0.000 0.432 91 T N -3.678 110.870 114.554 -0.010 0.000 2.867 91 T HA -0.196 4.163 4.350 0.015 0.000 0.268 91 T C 1.727 176.427 174.700 0.001 0.000 1.057 91 T CA 0.864 62.962 62.100 -0.004 0.000 1.136 91 T CB -0.239 68.630 68.868 0.001 0.000 0.874 91 T HN 0.399 nan 8.240 nan 0.000 0.466 92 Q N 1.003 120.805 119.800 0.004 0.000 2.224 92 Q HA 0.114 4.463 4.340 0.015 0.000 0.203 92 Q C 2.255 178.266 176.000 0.019 0.000 0.970 92 Q CA 1.256 57.068 55.803 0.015 0.000 0.865 92 Q CB -0.429 28.322 28.738 0.020 0.000 0.922 92 Q HN 0.845 nan 8.270 nan 0.000 0.445 93 I N -3.796 116.771 120.570 -0.006 0.000 3.861 93 I HA 0.379 4.558 4.170 0.015 0.000 0.329 93 I C 0.732 176.824 176.117 -0.041 0.000 1.321 93 I CA 0.312 61.595 61.300 -0.029 0.000 1.126 93 I CB -0.139 37.779 38.000 -0.138 0.000 1.018 93 I HN 0.105 nan 8.210 nan 0.000 0.407 94 G N 1.666 110.457 108.800 -0.016 0.000 2.221 94 G HA2 -0.319 3.650 3.960 0.015 0.000 0.265 94 G HA3 -0.319 3.650 3.960 0.015 0.000 0.265 94 G C 0.195 175.078 174.900 -0.028 0.000 1.041 94 G CA 0.184 45.278 45.100 -0.010 0.000 0.807 94 G HN 0.639 nan 8.290 nan 0.000 0.502 95 C N 1.638 120.913 119.300 -0.041 0.000 2.527 95 C HA 0.851 5.320 4.460 0.015 0.000 0.396 95 C C 1.152 176.128 174.990 -0.023 0.000 1.289 95 C CA 0.724 59.717 59.018 -0.042 0.000 2.047 95 C CB -0.085 27.622 27.740 -0.056 0.000 2.568 95 C HN 1.135 nan 8.230 nan 0.000 0.573 96 T N 4.447 118.991 114.554 -0.017 0.000 2.887 96 T HA 0.593 4.952 4.350 0.015 0.000 0.292 96 T C -0.908 173.793 174.700 0.002 0.000 1.087 96 T CA -0.813 61.282 62.100 -0.009 0.000 1.009 96 T CB 1.034 69.894 68.868 -0.013 0.000 1.203 96 T HN 0.646 nan 8.240 nan 0.000 0.518 97 L N 1.922 123.154 121.223 0.016 0.000 2.295 97 L HA 0.552 4.901 4.340 0.015 0.000 0.285 97 L C -0.236 176.664 176.870 0.049 0.000 1.035 97 L CA -0.883 53.988 54.840 0.052 0.000 0.806 97 L CB 1.160 43.270 42.059 0.086 0.000 1.214 97 L HN 0.702 nan 8.230 nan 0.000 0.426 98 N N 4.216 122.962 118.700 0.077 0.000 2.258 98 N HA 0.645 5.394 4.740 0.015 0.000 0.299 98 N C -1.191 174.414 175.510 0.158 0.000 1.047 98 N CA -0.291 52.776 53.050 0.029 0.000 0.814 98 N CB 2.774 41.264 38.487 0.005 0.000 1.413 98 N HN 0.380 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574