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 2q54_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.716 31.700 0.028 0.000 0.726 2 Q N 0.647 120.458 119.800 0.018 0.000 2.271 2 Q HA 0.687 5.033 4.340 0.010 0.000 0.258 2 Q C -1.060 174.954 176.000 0.024 0.000 0.936 2 Q CA -0.658 55.156 55.803 0.019 0.000 0.909 2 Q CB 0.978 29.733 28.738 0.028 0.000 1.253 2 Q HN 0.386 nan 8.270 nan 0.000 0.440 3 I N 3.919 124.499 120.570 0.016 0.000 2.410 3 I HA 0.262 4.438 4.170 0.010 0.000 0.286 3 I C 0.332 176.458 176.117 0.014 0.000 1.009 3 I CA -0.746 60.565 61.300 0.019 0.000 1.111 3 I CB 1.897 39.898 38.000 0.003 0.000 1.262 3 I HN 0.731 nan 8.210 nan 0.000 0.443 4 T N 3.543 118.124 114.554 0.044 0.000 2.788 4 T HA 0.511 4.867 4.350 0.010 0.000 0.280 4 T C 0.398 175.064 174.700 -0.056 0.000 0.984 4 T CA -0.532 61.578 62.100 0.018 0.000 0.972 4 T CB 1.363 70.340 68.868 0.181 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.442 120.623 121.223 -0.264 0.000 3.168 5 L HA 0.338 4.684 4.340 0.010 0.000 0.277 5 L C 0.896 177.565 176.870 -0.336 0.000 1.245 5 L CA -0.560 54.114 54.840 -0.276 0.000 1.035 5 L CB -0.079 41.800 42.059 -0.301 0.000 1.399 5 L HN 0.760 nan 8.230 nan 0.000 0.580 6 W N 1.400 122.694 121.300 -0.011 0.000 2.425 6 W HA -0.020 4.637 4.660 -0.005 0.000 0.277 6 W C 1.480 177.992 176.519 -0.011 0.000 1.231 6 W CA 0.546 57.884 57.345 -0.011 0.000 1.248 6 W CB -0.053 29.403 29.460 -0.008 0.000 1.117 6 W HN 0.048 nan 8.180 nan 0.000 0.568 7 K N 0.917 121.415 120.400 0.164 0.000 2.350 7 K HA 0.564 4.890 4.320 0.010 0.000 0.241 7 K C -0.203 176.415 176.600 0.030 0.000 0.994 7 K CA -1.109 55.232 56.287 0.089 0.000 0.839 7 K CB 0.466 33.020 32.500 0.089 0.000 1.244 7 K HN -0.040 nan 8.250 nan 0.000 0.443 8 R N 2.029 122.538 120.500 0.016 0.000 2.522 8 R HA 0.098 4.443 4.340 0.010 0.000 0.284 8 R C -1.853 174.447 176.300 -0.001 0.000 1.032 8 R CA -1.181 54.917 56.100 -0.003 0.000 1.049 8 R CB 0.440 30.738 30.300 -0.004 0.000 0.956 8 R HN 0.513 nan 8.270 nan 0.000 0.422 9 P HA 0.049 nan 4.420 nan 0.000 0.230 9 P C -0.711 176.585 177.300 -0.008 0.000 1.791 9 P CA 0.233 63.327 63.100 -0.010 0.000 1.020 9 P CB 0.057 31.743 31.700 -0.023 0.000 1.977 10 L N 2.597 123.819 121.223 -0.001 0.000 2.292 10 L HA 0.450 4.796 4.340 0.010 0.000 0.284 10 L C 0.809 177.680 176.870 0.002 0.000 1.065 10 L CA -0.755 54.084 54.840 -0.002 0.000 0.806 10 L CB 1.536 43.595 42.059 0.000 0.000 1.175 10 L HN 0.097 nan 8.230 nan 0.000 0.431 11 V N -0.706 119.208 119.914 0.000 0.000 3.040 11 V HA 0.575 4.701 4.120 0.010 0.000 0.312 11 V C -0.083 176.014 176.094 0.004 0.000 1.115 11 V CA -0.686 61.617 62.300 0.005 0.000 0.998 11 V CB 1.839 33.665 31.823 0.005 0.000 1.042 11 V HN 0.625 nan 8.190 nan 0.000 0.433 12 T N 4.612 119.171 114.554 0.008 0.000 2.832 12 T HA 0.627 4.983 4.350 0.010 0.000 0.296 12 T C 0.043 174.748 174.700 0.008 0.000 0.968 12 T CA 0.211 62.315 62.100 0.006 0.000 1.107 12 T CB 0.334 69.206 68.868 0.007 0.000 0.916 12 T HN 0.944 nan 8.240 nan 0.000 0.517 13 I N 0.329 120.901 120.570 0.003 0.000 2.740 13 I HA 0.743 4.919 4.170 0.010 0.000 0.303 13 I C -0.362 175.754 176.117 -0.002 0.000 1.044 13 I CA -1.378 59.924 61.300 0.003 0.000 1.064 13 I CB 2.110 40.109 38.000 -0.001 0.000 1.249 13 I HN 0.373 nan 8.210 nan 0.000 0.433 14 R N 5.258 125.758 120.500 -0.000 0.000 2.445 14 R HA 0.753 5.099 4.340 0.010 0.000 0.308 14 R C -1.720 174.573 176.300 -0.012 0.000 0.961 14 R CA -0.746 55.350 56.100 -0.006 0.000 0.862 14 R CB 1.844 32.142 30.300 -0.003 0.000 1.144 14 R HN 0.927 nan 8.270 nan 0.000 0.447 15 I N 3.035 123.593 120.570 -0.021 0.000 2.627 15 I HA 0.279 4.455 4.170 0.010 0.000 0.288 15 I C 0.189 176.283 176.117 -0.039 0.000 1.202 15 I CA 0.128 61.409 61.300 -0.031 0.000 1.050 15 I CB 1.811 39.785 38.000 -0.042 0.000 1.264 15 I HN 0.902 nan 8.210 nan 0.000 0.429 16 G N 4.766 113.544 108.800 -0.036 0.000 2.305 16 G HA2 -0.139 3.827 3.960 0.010 0.000 0.287 16 G HA3 -0.139 3.827 3.960 0.010 0.000 0.287 16 G C 1.056 175.941 174.900 -0.026 0.000 1.036 16 G CA 0.536 45.615 45.100 -0.035 0.000 0.887 16 G HN 2.102 nan 8.290 nan 0.000 0.505 17 G N -1.681 107.107 108.800 -0.019 0.000 2.189 17 G HA2 -0.289 3.676 3.960 0.010 0.000 0.267 17 G HA3 -0.289 3.676 3.960 0.010 0.000 0.267 17 G C 0.314 175.205 174.900 -0.016 0.000 0.975 17 G CA 1.501 46.592 45.100 -0.015 0.000 0.644 17 G HN 1.452 nan 8.290 nan 0.000 0.537 18 Q N -0.279 119.509 119.800 -0.021 0.000 2.274 18 Q HA 0.713 5.059 4.340 0.010 0.000 0.260 18 Q C 0.025 176.014 176.000 -0.018 0.000 0.974 18 Q CA -0.895 54.896 55.803 -0.021 0.000 0.876 18 Q CB 0.837 29.558 28.738 -0.028 0.000 1.297 18 Q HN 0.343 nan 8.270 nan 0.000 0.446 19 L N 3.535 124.749 121.223 -0.014 0.000 2.289 19 L HA 0.545 4.890 4.340 0.010 0.000 0.285 19 L C -0.379 176.483 176.870 -0.013 0.000 1.049 19 L CA -0.394 54.439 54.840 -0.011 0.000 0.804 19 L CB 1.208 43.262 42.059 -0.007 0.000 1.195 19 L HN 0.567 nan 8.230 nan 0.000 0.428 20 K N 2.144 122.536 120.400 -0.013 0.000 2.482 20 K HA 0.465 4.791 4.320 0.010 0.000 0.257 20 K C -1.219 175.375 176.600 -0.010 0.000 0.969 20 K CA -1.030 55.248 56.287 -0.014 0.000 0.842 20 K CB 2.479 34.967 32.500 -0.021 0.000 1.359 20 K HN 0.346 nan 8.250 nan 0.000 0.441 21 E N 0.970 121.164 120.200 -0.010 0.000 2.216 21 E HA 0.532 4.887 4.350 0.010 0.000 0.279 21 E C -0.999 175.595 176.600 -0.010 0.000 0.997 21 E CA -0.471 55.925 56.400 -0.007 0.000 0.817 21 E CB 1.872 31.569 29.700 -0.005 0.000 1.096 21 E HN 0.656 nan 8.360 nan 0.000 0.393 22 A N 2.622 125.437 122.820 -0.009 0.000 2.539 22 A HA 0.536 4.861 4.320 0.010 0.000 0.296 22 A C -1.379 176.198 177.584 -0.012 0.000 1.073 22 A CA -0.740 51.290 52.037 -0.012 0.000 0.700 22 A CB 1.229 20.222 19.000 -0.012 0.000 1.296 22 A HN 0.428 nan 8.150 nan 0.000 0.405 23 L N 1.818 123.032 121.223 -0.015 0.000 2.265 23 L HA 0.501 4.847 4.340 0.010 0.000 0.288 23 L C -0.633 176.226 176.870 -0.020 0.000 1.058 23 L CA -0.207 54.623 54.840 -0.017 0.000 0.809 23 L CB 0.567 42.614 42.059 -0.020 0.000 1.179 23 L HN 0.588 nan 8.230 nan 0.000 0.429 24 L N 5.151 126.361 121.223 -0.021 0.000 2.385 24 L HA 0.243 4.589 4.340 0.010 0.000 0.281 24 L C -0.416 176.437 176.870 -0.028 0.000 1.106 24 L CA 0.044 54.869 54.840 -0.025 0.000 0.856 24 L CB 0.209 42.252 42.059 -0.027 0.000 1.186 24 L HN 0.598 nan 8.230 nan 0.000 0.453 25 D N 1.841 122.225 120.400 -0.027 0.000 2.408 25 D HA 0.097 4.743 4.640 0.010 0.000 0.261 25 D C 1.166 177.449 176.300 -0.028 0.000 1.190 25 D CA -0.390 53.592 54.000 -0.030 0.000 0.910 25 D CB 1.318 42.101 40.800 -0.029 0.000 1.097 25 D HN 0.560 nan 8.370 nan 0.000 0.522 26 T N -0.411 114.126 114.554 -0.030 0.000 3.007 26 T HA 0.005 4.361 4.350 0.010 0.000 0.270 26 T C 1.699 176.384 174.700 -0.025 0.000 1.107 26 T CA 0.756 62.842 62.100 -0.024 0.000 1.118 26 T CB 0.012 68.867 68.868 -0.023 0.000 0.889 26 T HN 0.289 nan 8.240 nan 0.000 0.506 27 G N 0.593 109.374 108.800 -0.032 0.000 3.088 27 G HA2 0.514 4.480 3.960 0.010 0.000 0.212 27 G HA3 0.514 4.480 3.960 0.010 0.000 0.212 27 G C 0.322 175.202 174.900 -0.034 0.000 1.173 27 G CA -0.000 45.080 45.100 -0.033 0.000 0.779 27 G HN 0.832 nan 8.290 nan 0.000 0.540 28 A N 0.157 122.960 122.820 -0.030 0.000 2.318 28 A HA 0.560 4.885 4.320 0.010 0.000 0.317 28 A C 0.525 178.097 177.584 -0.020 0.000 1.159 28 A CA -0.520 51.500 52.037 -0.029 0.000 0.799 28 A CB 1.120 20.102 19.000 -0.029 0.000 1.194 28 A HN 0.019 nan 8.150 nan 0.000 0.479 29 D N 0.817 121.206 120.400 -0.019 0.000 2.144 29 D HA -0.036 4.610 4.640 0.010 0.000 0.200 29 D C -0.045 176.253 176.300 -0.004 0.000 0.978 29 D CA 1.626 55.620 54.000 -0.009 0.000 0.833 29 D CB 0.258 41.055 40.800 -0.006 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -0.741 119.655 120.400 -0.006 0.000 2.423 30 D HA 0.259 4.905 4.640 0.010 0.000 0.235 30 D C -0.393 175.906 176.300 -0.001 0.000 1.011 30 D CA -0.336 53.665 54.000 0.002 0.000 0.963 30 D CB 1.636 42.440 40.800 0.006 0.000 1.349 30 D HN -0.266 nan 8.370 nan 0.000 0.508 31 T N 0.599 115.157 114.554 0.007 0.000 2.771 31 T HA 0.444 4.800 4.350 0.010 0.000 0.291 31 T C -0.148 174.556 174.700 0.007 0.000 0.954 31 T CA -0.432 61.671 62.100 0.004 0.000 1.045 31 T CB 0.735 69.608 68.868 0.009 0.000 0.917 31 T HN 0.038 nan 8.240 nan 0.000 0.484 32 V N 5.602 125.514 119.914 -0.003 0.000 2.482 32 V HA 0.471 4.597 4.120 0.010 0.000 0.295 32 V C -0.376 175.710 176.094 -0.014 0.000 1.026 32 V CA -0.872 61.425 62.300 -0.006 0.000 0.856 32 V CB 1.463 33.277 31.823 -0.014 0.000 1.001 32 V HN 0.731 nan 8.190 nan 0.000 0.424 33 L N 3.001 124.214 121.223 -0.016 0.000 2.334 33 L HA 0.599 4.945 4.340 0.010 0.000 0.273 33 L C 0.505 177.355 176.870 -0.034 0.000 1.013 33 L CA -0.772 54.051 54.840 -0.029 0.000 0.816 33 L CB 2.029 44.064 42.059 -0.041 0.000 1.278 33 L HN 0.600 nan 8.230 nan 0.000 0.431 34 E N 1.227 121.406 120.200 -0.035 0.000 2.442 34 E HA -0.001 4.355 4.350 0.010 0.000 0.260 34 E C -0.410 176.162 176.600 -0.046 0.000 1.148 34 E CA -0.334 56.045 56.400 -0.036 0.000 0.976 34 E CB 0.442 30.123 29.700 -0.031 0.000 0.967 34 E HN 0.346 nan 8.360 nan 0.000 0.454 35 E N 1.763 121.935 120.200 -0.047 0.000 2.652 35 E HA -0.046 4.310 4.350 0.010 0.000 0.255 35 E C -0.009 176.555 176.600 -0.060 0.000 0.952 35 E CA 0.970 57.335 56.400 -0.057 0.000 0.947 35 E CB 0.129 29.800 29.700 -0.050 0.000 0.912 35 E HN 0.392 nan 8.360 nan 0.000 0.489 36 M N 0.800 120.353 119.600 -0.078 0.000 2.732 36 M HA 0.371 4.857 4.480 0.010 0.000 0.272 36 M C -1.455 174.782 176.300 -0.104 0.000 1.203 36 M CA -0.867 54.383 55.300 -0.083 0.000 0.841 36 M CB 1.480 34.024 32.600 -0.094 0.000 1.685 36 M HN -0.012 nan 8.290 nan 0.000 0.492 37 N N 0.984 119.631 118.700 -0.089 0.000 2.472 37 N HA 0.719 5.465 4.740 0.010 0.000 0.277 37 N C -1.598 173.816 175.510 -0.159 0.000 1.081 37 N CA -0.397 52.602 53.050 -0.084 0.000 0.973 37 N CB 1.340 39.806 38.487 -0.034 0.000 1.105 37 N HN 0.432 nan 8.380 nan 0.000 0.470 38 L N 2.845 123.920 121.223 -0.247 0.000 2.401 38 L HA 0.608 4.953 4.340 0.010 0.000 0.266 38 L C -2.223 174.584 176.870 -0.106 0.000 0.991 38 L CA -1.952 52.668 54.840 -0.367 0.000 0.818 38 L CB 2.081 43.548 42.059 -0.987 0.000 1.321 38 L HN 0.364 nan 8.230 nan 0.000 0.413 39 P HA 0.539 nan 4.420 nan 0.000 0.276 39 P C -0.095 177.340 177.300 0.225 0.000 1.252 39 P CA 0.038 63.203 63.100 0.108 0.000 0.802 39 P CB 1.056 32.790 31.700 0.057 0.000 1.035 40 G N -1.676 107.260 108.800 0.226 0.000 2.655 40 G HA2 0.317 4.283 3.960 0.010 0.000 0.680 40 G HA3 0.317 4.283 3.960 0.010 0.000 0.680 40 G C -0.435 174.617 174.900 0.253 0.000 1.302 40 G CA -0.364 44.866 45.100 0.217 0.000 0.872 40 G HN 0.652 nan 8.290 nan 0.000 0.540 41 K N -0.096 120.375 120.400 0.118 0.000 2.258 41 K HA 0.658 4.984 4.320 0.010 0.000 0.264 41 K C 0.536 177.109 176.600 -0.044 0.000 1.007 41 K CA 0.847 57.120 56.287 -0.023 0.000 0.941 41 K CB 0.476 32.924 32.500 -0.086 0.000 0.966 41 K HN 1.859 nan 8.250 nan 0.000 0.480 42 W N -2.001 119.125 121.300 -0.290 0.000 2.975 42 W HA 0.741 5.407 4.660 0.010 0.000 0.342 42 W C -0.437 175.926 176.519 -0.260 0.000 1.168 42 W CA -0.819 56.228 57.345 -0.496 0.000 1.141 42 W CB 0.568 29.413 29.460 -1.026 0.000 1.445 42 W HN 0.801 nan 8.180 nan 0.000 0.560 43 K N 1.902 122.342 120.400 0.067 0.000 2.292 43 K HA 0.633 4.959 4.320 0.010 0.000 0.257 43 K C -2.979 173.783 176.600 0.269 0.000 0.940 43 K CA -1.758 54.546 56.287 0.028 0.000 0.811 43 K CB 0.762 33.263 32.500 0.002 0.000 1.120 43 K HN 0.273 nan 8.250 nan 0.000 0.428 44 P HA 0.357 nan 4.420 nan 0.000 0.268 44 P C -0.344 177.045 177.300 0.149 0.000 1.204 44 P CA 0.030 63.308 63.100 0.296 0.000 0.768 44 P CB 0.923 32.755 31.700 0.221 0.000 0.842 45 K N 1.959 122.437 120.400 0.129 0.000 2.522 45 K HA 0.802 5.128 4.320 0.010 0.000 0.275 45 K C -0.992 175.665 176.600 0.095 0.000 1.006 45 K CA -0.695 55.648 56.287 0.094 0.000 0.890 45 K CB 1.434 33.984 32.500 0.083 0.000 1.475 45 K HN 0.472 nan 8.250 nan 0.000 0.441 46 M N 1.653 121.318 119.600 0.108 0.000 2.464 46 M HA 0.704 5.190 4.480 0.010 0.000 0.308 46 M C -0.505 175.910 176.300 0.191 0.000 1.127 46 M CA -1.067 54.327 55.300 0.156 0.000 0.913 46 M CB 1.702 34.407 32.600 0.176 0.000 1.689 46 M HN 0.788 nan 8.290 nan 0.000 0.445 47 I N -1.141 119.527 120.570 0.163 0.000 2.934 47 I HA 1.017 5.193 4.170 0.010 0.000 0.306 47 I C -0.481 175.498 176.117 -0.229 0.000 1.110 47 I CA -0.848 60.477 61.300 0.041 0.000 1.019 47 I CB 2.305 40.294 38.000 -0.018 0.000 1.227 47 I HN 0.669 nan 8.210 nan 0.000 0.434 48 G N 1.482 109.903 108.800 -0.632 0.000 2.420 48 G HA2 0.759 4.725 3.960 0.010 0.000 0.331 48 G HA3 0.759 4.725 3.960 0.010 0.000 0.331 48 G C -0.689 173.867 174.900 -0.573 0.000 1.168 48 G CA -0.588 43.735 45.100 -1.295 0.000 0.936 48 G HN 1.107 nan 8.290 nan 0.000 0.479 49 G N -0.397 108.130 108.800 -0.454 0.000 2.975 49 G HA2 0.425 4.391 3.960 0.010 0.000 0.291 49 G HA3 0.425 4.391 3.960 0.010 0.000 0.291 49 G C 0.714 175.511 174.900 -0.170 0.000 1.334 49 G CA -0.554 44.406 45.100 -0.233 0.000 0.843 49 G HN 0.645 nan 8.290 nan 0.000 0.548 50 I N -0.009 120.498 120.570 -0.104 0.000 2.454 50 I HA 0.013 4.189 4.170 0.010 0.000 0.254 50 I C 2.038 178.125 176.117 -0.049 0.000 1.156 50 I CA 1.704 62.964 61.300 -0.067 0.000 1.433 50 I CB 0.135 38.105 38.000 -0.050 0.000 1.082 50 I HN 0.502 nan 8.210 nan 0.000 0.432 51 G N -0.239 108.531 108.800 -0.051 0.000 3.159 51 G HA2 0.498 4.464 3.960 0.010 0.000 0.232 51 G HA3 0.498 4.464 3.960 0.010 0.000 0.232 51 G C 0.454 175.354 174.900 -0.001 0.000 1.116 51 G CA 0.460 45.548 45.100 -0.021 0.000 0.767 51 G HN 0.638 nan 8.290 nan 0.000 0.547 52 G N -0.754 108.030 108.800 -0.027 0.000 2.302 52 G HA2 0.211 4.177 3.960 0.010 0.000 0.276 52 G HA3 0.211 4.177 3.960 0.010 0.000 0.276 52 G C -1.376 173.499 174.900 -0.041 0.000 1.316 52 G CA -1.116 44.023 45.100 0.063 0.000 0.988 52 G HN 0.125 nan 8.290 nan 0.000 0.479 53 F N 0.749 120.699 119.950 0.001 0.000 2.470 53 F HA 0.825 5.358 4.527 0.011 0.000 0.329 53 F C 1.045 176.846 175.800 0.002 0.000 1.072 53 F CA -0.407 57.594 58.000 0.002 0.000 0.989 53 F CB 1.773 40.776 39.000 0.004 0.000 1.193 53 F HN 0.626 nan 8.300 nan 0.000 0.481 54 I N -1.197 119.462 120.570 0.149 0.000 3.042 54 I HA 0.617 4.793 4.170 0.010 0.000 0.310 54 I C -1.435 174.740 176.117 0.097 0.000 1.117 54 I CA -1.276 60.078 61.300 0.091 0.000 1.003 54 I CB 2.397 40.415 38.000 0.029 0.000 1.228 54 I HN 0.376 nan 8.210 nan 0.000 0.443 55 K N 2.986 123.426 120.400 0.066 0.000 2.172 55 K HA 0.670 4.995 4.320 0.010 0.000 0.276 55 K C -0.622 175.993 176.600 0.025 0.000 1.013 55 K CA -0.679 55.643 56.287 0.058 0.000 0.913 55 K CB 2.017 34.549 32.500 0.053 0.000 1.055 55 K HN 0.579 nan 8.250 nan 0.000 0.461 56 V N -0.561 119.369 119.914 0.026 0.000 3.141 56 V HA 0.583 4.709 4.120 0.010 0.000 0.312 56 V C -0.877 175.199 176.094 -0.030 0.000 1.157 56 V CA -1.375 60.917 62.300 -0.012 0.000 1.041 56 V CB 1.919 33.747 31.823 0.009 0.000 1.071 56 V HN 0.671 nan 8.190 nan 0.000 0.441 57 R N 1.422 121.848 120.500 -0.123 0.000 2.338 57 R HA 0.487 4.833 4.340 0.010 0.000 0.317 57 R C -0.736 175.545 176.300 -0.033 0.000 0.968 57 R CA -0.444 55.536 56.100 -0.200 0.000 0.849 57 R CB 1.845 31.661 30.300 -0.807 0.000 1.128 57 R HN 0.886 nan 8.270 nan 0.000 0.448 58 Q N 3.485 123.310 119.800 0.042 0.000 2.331 58 Q HA 0.189 4.534 4.340 0.010 0.000 0.257 58 Q C -1.397 174.587 176.000 -0.028 0.000 0.957 58 Q CA -0.440 55.397 55.803 0.057 0.000 0.923 58 Q CB 0.674 29.456 28.738 0.072 0.000 1.212 58 Q HN 0.510 nan 8.270 nan 0.000 0.443 59 Y N 2.619 122.987 120.300 0.114 0.000 2.331 59 Y HA 0.281 4.837 4.550 0.009 0.000 0.338 59 Y C -0.101 175.842 175.900 0.073 0.000 0.976 59 Y CA -0.701 57.466 58.100 0.112 0.000 1.137 59 Y CB 1.286 39.794 38.460 0.081 0.000 1.172 59 Y HN 0.556 nan 8.280 nan 0.000 0.478 60 D N 3.145 123.657 120.400 0.187 0.000 2.229 60 D HA 0.153 4.799 4.640 0.010 0.000 0.249 60 D C -0.234 176.135 176.300 0.114 0.000 1.027 60 D CA -0.168 53.904 54.000 0.121 0.000 0.923 60 D CB 1.266 42.112 40.800 0.077 0.000 1.174 60 D HN 0.485 nan 8.370 nan 0.000 0.443 61 Q N 0.319 120.168 119.800 0.081 0.000 2.463 61 Q HA -0.161 4.185 4.340 0.010 0.000 0.299 61 Q C -0.661 175.377 176.000 0.064 0.000 1.353 61 Q CA 0.631 56.472 55.803 0.063 0.000 0.828 61 Q CB -1.226 27.545 28.738 0.055 0.000 1.157 61 Q HN 0.431 nan 8.270 nan 0.000 0.436 62 I N 1.478 122.086 120.570 0.063 0.000 2.321 62 I HA 0.284 4.459 4.170 0.010 0.000 0.291 62 I C -1.911 174.220 176.117 0.024 0.000 0.998 62 I CA -2.376 58.949 61.300 0.042 0.000 1.227 62 I CB 1.084 39.104 38.000 0.033 0.000 1.368 62 I HN -0.140 nan 8.210 nan 0.000 0.466 63 P HA 0.354 nan 4.420 nan 0.000 0.271 63 P C -0.579 176.723 177.300 0.003 0.000 1.220 63 P CA 0.085 63.192 63.100 0.011 0.000 0.768 63 P CB 0.656 32.362 31.700 0.009 0.000 0.848 64 I N 1.790 122.366 120.570 0.009 0.000 2.533 64 I HA 0.302 4.478 4.170 0.010 0.000 0.290 64 I C 0.221 176.349 176.117 0.017 0.000 1.056 64 I CA -0.823 60.480 61.300 0.006 0.000 1.057 64 I CB 2.530 40.532 38.000 0.003 0.000 1.240 64 I HN 0.249 nan 8.210 nan 0.000 0.423 65 E N 6.731 126.941 120.200 0.016 0.000 2.146 65 E HA 0.526 4.882 4.350 0.010 0.000 0.282 65 E C -1.274 175.348 176.600 0.037 0.000 0.989 65 E CA -0.503 55.915 56.400 0.029 0.000 0.799 65 E CB 1.119 30.830 29.700 0.017 0.000 1.088 65 E HN 0.452 nan 8.360 nan 0.000 0.397 66 I N 4.842 125.449 120.570 0.062 0.000 2.382 66 I HA 0.175 4.351 4.170 0.010 0.000 0.285 66 I C -0.098 176.077 176.117 0.097 0.000 1.007 66 I CA -0.732 60.601 61.300 0.055 0.000 1.142 66 I CB 1.307 39.327 38.000 0.033 0.000 1.289 66 I HN 0.754 nan 8.210 nan 0.000 0.453 67 C N 5.604 124.950 119.300 0.078 0.000 4.268 67 C HA -0.175 4.291 4.460 0.010 0.000 0.299 67 C C 1.633 176.728 174.990 0.175 0.000 1.429 67 C CA 0.809 59.892 59.018 0.108 0.000 2.018 67 C CB -2.333 25.465 27.740 0.097 0.000 1.277 67 C HN 1.303 nan 8.230 nan 0.000 0.767 68 G N -0.787 108.073 108.800 0.099 0.000 2.162 68 G HA2 -0.256 3.710 3.960 0.010 0.000 0.260 68 G HA3 -0.256 3.710 3.960 0.010 0.000 0.260 68 G C -0.310 174.557 174.900 -0.055 0.000 0.976 68 G CA 0.827 45.941 45.100 0.022 0.000 0.655 68 G HN 0.915 nan 8.290 nan 0.000 0.533 69 H N 0.516 119.586 119.070 0.001 0.000 2.459 69 H HA 0.666 5.228 4.556 0.011 0.000 0.332 69 H C 0.607 175.936 175.328 0.001 0.000 1.094 69 H CA 0.472 56.521 56.048 0.002 0.000 1.224 69 H CB 1.225 30.988 29.762 0.002 0.000 1.449 69 H HN 0.568 nan 8.280 nan 0.000 0.484 70 K N 1.629 122.077 120.400 0.081 0.000 2.276 70 K HA 0.750 5.076 4.320 0.010 0.000 0.283 70 K C -0.221 176.414 176.600 0.058 0.000 1.044 70 K CA -0.144 56.173 56.287 0.050 0.000 0.944 70 K CB 0.558 33.070 32.500 0.021 0.000 1.012 70 K HN 0.800 nan 8.250 nan 0.000 0.472 71 A N 1.550 124.396 122.820 0.044 0.000 2.413 71 A HA 0.904 5.230 4.320 0.010 0.000 0.307 71 A C -0.908 176.692 177.584 0.027 0.000 1.087 71 A CA -0.720 51.338 52.037 0.035 0.000 0.750 71 A CB 1.030 20.049 19.000 0.032 0.000 1.296 71 A HN 0.745 nan 8.150 nan 0.000 0.423 72 I N 1.222 121.808 120.570 0.027 0.000 2.529 72 I HA 0.620 4.796 4.170 0.010 0.000 0.284 72 I C 0.352 176.488 176.117 0.031 0.000 1.088 72 I CA -0.130 61.186 61.300 0.027 0.000 1.062 72 I CB 2.025 40.040 38.000 0.026 0.000 1.218 72 I HN 0.941 nan 8.210 nan 0.000 0.442 73 G N 3.103 111.924 108.800 0.035 0.000 2.561 73 G HA2 0.395 4.361 3.960 0.010 0.000 0.310 73 G HA3 0.395 4.361 3.960 0.010 0.000 0.310 73 G C -1.224 173.709 174.900 0.054 0.000 1.292 73 G CA -0.449 44.675 45.100 0.040 0.000 0.811 73 G HN 0.262 nan 8.290 nan 0.000 0.482 74 T N 0.514 115.101 114.554 0.055 0.000 2.814 74 T HA 0.479 4.835 4.350 0.010 0.000 0.297 74 T C -0.230 174.514 174.700 0.073 0.000 0.956 74 T CA 0.147 62.291 62.100 0.073 0.000 1.123 74 T CB 1.072 69.978 68.868 0.062 0.000 0.902 74 T HN 0.500 nan 8.240 nan 0.000 0.528 75 V N 5.557 125.535 119.914 0.107 0.000 2.483 75 V HA 0.417 4.542 4.120 0.010 0.000 0.297 75 V C -0.151 176.031 176.094 0.146 0.000 1.027 75 V CA -0.892 61.463 62.300 0.092 0.000 0.855 75 V CB 1.546 33.402 31.823 0.054 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 4.996 126.276 121.223 0.094 0.000 2.325 76 L HA 0.723 5.068 4.340 0.010 0.000 0.279 76 L C -0.601 176.308 176.870 0.066 0.000 1.054 76 L CA -0.803 54.092 54.840 0.093 0.000 0.804 76 L CB 1.775 43.864 42.059 0.051 0.000 1.200 76 L HN 0.327 nan 8.230 nan 0.000 0.436 77 V N 1.695 121.649 119.914 0.066 0.000 2.531 77 V HA 0.928 5.054 4.120 0.010 0.000 0.301 77 V C 0.288 176.357 176.094 -0.041 0.000 1.034 77 V CA -0.210 62.094 62.300 0.007 0.000 0.865 77 V CB 1.358 33.192 31.823 0.018 0.000 0.995 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 5.025 113.800 108.800 -0.042 0.000 2.341 78 G HA2 0.443 4.409 3.960 0.010 0.000 0.299 78 G HA3 0.443 4.409 3.960 0.010 0.000 0.299 78 G C -3.080 171.799 174.900 -0.035 0.000 1.274 78 G CA -0.467 44.605 45.100 -0.047 0.000 0.853 78 G HN 0.379 nan 8.290 nan 0.000 0.493 79 P HA 0.172 nan 4.420 nan 0.000 0.228 79 P C 0.362 177.650 177.300 -0.021 0.000 1.748 79 P CA 0.293 63.380 63.100 -0.022 0.000 0.909 79 P CB -0.276 31.415 31.700 -0.014 0.000 1.882 80 T N 1.439 115.978 114.554 -0.024 0.000 2.907 80 T HA 0.204 4.560 4.350 0.010 0.000 0.298 80 T C -1.434 173.252 174.700 -0.023 0.000 1.017 80 T CA -1.621 60.463 62.100 -0.026 0.000 1.118 80 T CB 0.560 69.412 68.868 -0.027 0.000 0.948 80 T HN -0.018 nan 8.240 nan 0.000 0.531 81 P HA 0.109 nan 4.420 nan 0.000 0.222 81 P C -0.079 177.210 177.300 -0.020 0.000 1.147 81 P CA 0.382 63.470 63.100 -0.020 0.000 0.790 81 P CB 0.207 31.895 31.700 -0.020 0.000 0.780 82 V N -1.022 118.879 119.914 -0.022 0.000 3.048 82 V HA 0.362 4.488 4.120 0.010 0.000 0.303 82 V C -1.497 174.584 176.094 -0.022 0.000 1.214 82 V CA -1.163 61.124 62.300 -0.020 0.000 0.984 82 V CB 2.172 33.984 31.823 -0.020 0.000 1.054 82 V HN -0.257 nan 8.190 nan 0.000 0.430 83 N N 4.652 123.340 118.700 -0.021 0.000 2.468 83 N HA 0.413 5.159 4.740 0.010 0.000 0.265 83 N C -0.739 174.759 175.510 -0.020 0.000 1.199 83 N CA 0.440 53.478 53.050 -0.021 0.000 0.928 83 N CB 0.881 39.355 38.487 -0.021 0.000 1.059 83 N HN 0.612 nan 8.380 nan 0.000 0.467 84 I N 3.264 123.822 120.570 -0.020 0.000 2.447 84 I HA 0.266 4.442 4.170 0.010 0.000 0.287 84 I C -0.354 175.754 176.117 -0.016 0.000 1.023 84 I CA -0.717 60.572 61.300 -0.020 0.000 1.083 84 I CB 1.720 39.706 38.000 -0.023 0.000 1.245 84 I HN 0.169 nan 8.210 nan 0.000 0.434 85 I N 5.719 126.280 120.570 -0.016 0.000 2.297 85 I HA 0.357 4.533 4.170 0.010 0.000 0.291 85 I C 0.872 176.981 176.117 -0.014 0.000 1.033 85 I CA 0.047 61.340 61.300 -0.012 0.000 1.253 85 I CB 0.470 38.462 38.000 -0.013 0.000 1.396 85 I HN 0.594 nan 8.210 nan 0.000 0.476 86 G N 5.726 114.520 108.800 -0.010 0.000 2.557 86 G HA2 0.382 4.347 3.960 0.010 0.000 0.302 86 G HA3 0.382 4.347 3.960 0.010 0.000 0.302 86 G C 0.881 175.776 174.900 -0.008 0.000 1.311 86 G CA -0.531 44.563 45.100 -0.011 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.104 120.599 120.500 -0.008 0.000 2.120 87 R HA -0.137 4.209 4.340 0.010 0.000 0.234 87 R C 2.454 178.754 176.300 -0.000 0.000 1.123 87 R CA 1.449 57.546 56.100 -0.005 0.000 0.975 87 R CB -0.175 30.123 30.300 -0.005 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.446 88 N N 1.241 119.943 118.700 0.004 0.000 2.205 88 N HA -0.204 4.541 4.740 0.010 0.000 0.186 88 N C 1.533 177.049 175.510 0.010 0.000 1.015 88 N CA 1.538 54.594 53.050 0.009 0.000 0.862 88 N CB -0.276 38.220 38.487 0.015 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.249 120.978 121.223 0.007 0.000 2.408 89 L HA 0.209 4.554 4.340 0.010 0.000 0.215 89 L C 2.464 179.334 176.870 -0.001 0.000 1.081 89 L CA 0.016 54.860 54.840 0.007 0.000 0.840 89 L CB -0.162 41.902 42.059 0.008 0.000 1.002 89 L HN 0.000 nan 8.230 nan 0.000 0.468 90 L N 0.237 121.455 121.223 -0.009 0.000 2.083 90 L HA -0.191 4.155 4.340 0.010 0.000 0.209 90 L C 2.847 179.706 176.870 -0.019 0.000 1.083 90 L CA 1.997 56.825 54.840 -0.020 0.000 0.752 90 L CB -0.994 41.052 42.059 -0.021 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.267 111.282 114.554 -0.008 0.000 2.788 91 T HA -0.236 4.120 4.350 0.010 0.000 0.268 91 T C 1.771 176.472 174.700 0.002 0.000 1.044 91 T CA 1.046 63.144 62.100 -0.004 0.000 1.139 91 T CB -0.351 68.518 68.868 0.002 0.000 0.867 91 T HN 0.375 nan 8.240 nan 0.000 0.454 92 Q N 1.082 120.886 119.800 0.007 0.000 2.124 92 Q HA 0.007 4.353 4.340 0.010 0.000 0.202 92 Q C 2.391 178.407 176.000 0.026 0.000 0.977 92 Q CA 1.567 57.382 55.803 0.018 0.000 0.850 92 Q CB -0.511 28.241 28.738 0.023 0.000 0.901 92 Q HN 0.859 nan 8.270 nan 0.000 0.429 93 I N -3.869 116.707 120.570 0.009 0.000 3.812 93 I HA 0.338 4.514 4.170 0.010 0.000 0.320 93 I C 0.813 176.900 176.117 -0.050 0.000 1.276 93 I CA 0.525 61.824 61.300 -0.003 0.000 1.164 93 I CB -0.084 37.880 38.000 -0.061 0.000 1.009 93 I HN 0.155 nan 8.210 nan 0.000 0.431 94 G N 1.350 110.136 108.800 -0.024 0.000 2.147 94 G HA2 -0.304 3.662 3.960 0.010 0.000 0.244 94 G HA3 -0.304 3.662 3.960 0.010 0.000 0.244 94 G C 0.233 175.106 174.900 -0.046 0.000 1.005 94 G CA 0.071 45.157 45.100 -0.023 0.000 0.713 94 G HN 0.594 nan 8.290 nan 0.000 0.515 95 C N 2.051 121.317 119.300 -0.057 0.000 2.585 95 C HA 0.780 5.246 4.460 0.010 0.000 0.406 95 C C 1.202 176.174 174.990 -0.029 0.000 1.312 95 C CA 0.814 59.798 59.018 -0.057 0.000 1.924 95 C CB -0.428 27.274 27.740 -0.063 0.000 2.578 95 C HN 1.079 nan 8.230 nan 0.000 0.580 96 T N 4.586 119.127 114.554 -0.022 0.000 2.901 96 T HA 0.609 4.965 4.350 0.010 0.000 0.293 96 T C -0.818 173.886 174.700 0.007 0.000 1.084 96 T CA -0.824 61.273 62.100 -0.006 0.000 1.008 96 T CB 0.979 69.843 68.868 -0.007 0.000 1.170 96 T HN 0.598 nan 8.240 nan 0.000 0.509 97 L N 1.884 123.125 121.223 0.029 0.000 2.307 97 L HA 0.573 4.919 4.340 0.010 0.000 0.282 97 L C -0.440 176.485 176.870 0.092 0.000 1.051 97 L CA -0.774 54.108 54.840 0.070 0.000 0.804 97 L CB 1.007 43.127 42.059 0.101 0.000 1.197 97 L HN 0.753 nan 8.230 nan 0.000 0.431 98 N N 3.039 121.813 118.700 0.124 0.000 2.310 98 N HA 0.723 5.469 4.740 0.010 0.000 0.292 98 N C -1.203 174.436 175.510 0.214 0.000 1.049 98 N CA -0.518 52.579 53.050 0.079 0.000 0.849 98 N CB 2.059 40.559 38.487 0.021 0.000 1.532 98 N HN 0.404 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.535 4.527 0.013 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574