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 2djw_1_J DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYPR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 I N 3.966 124.518 120.570 -0.030 0.000 2.906 2 I HA 0.017 4.186 4.170 -0.002 0.000 0.301 2 I C 0.398 176.473 176.117 -0.069 0.000 1.221 2 I CA 0.993 62.272 61.300 -0.035 0.000 1.435 2 I CB 0.421 38.411 38.000 -0.016 0.000 1.345 2 I HN 0.623 nan 8.210 nan 0.000 0.558 3 T N 5.985 120.481 114.554 -0.097 0.000 2.867 3 T HA 0.738 5.087 4.350 -0.002 0.000 0.282 3 T C -0.108 174.447 174.700 -0.242 0.000 1.000 3 T CA -0.556 61.423 62.100 -0.201 0.000 1.042 3 T CB 1.625 70.344 68.868 -0.249 0.000 0.973 3 T HN 0.742 nan 8.240 nan 0.000 0.465 4 A N 2.199 124.804 122.820 -0.359 0.000 2.539 4 A HA 0.837 5.156 4.320 -0.002 0.000 0.296 4 A C -1.665 175.621 177.584 -0.497 0.000 1.073 4 A CA -0.808 51.053 52.037 -0.293 0.000 0.700 4 A CB 1.113 20.048 19.000 -0.108 0.000 1.296 4 A HN 0.713 nan 8.150 nan 0.000 0.405 5 F N 1.038 120.984 119.950 -0.007 0.000 2.449 5 F HA 0.536 5.063 4.527 -0.001 0.000 0.342 5 F C -0.020 175.754 175.800 -0.043 0.000 1.127 5 F CA -0.780 57.210 58.000 -0.016 0.000 0.975 5 F CB 2.181 41.170 39.000 -0.018 0.000 1.146 5 F HN 0.241 nan 8.300 nan 0.000 0.444 6 V N 5.083 125.044 119.914 0.079 0.000 2.370 6 V HA 0.341 4.460 4.120 -0.002 0.000 0.283 6 V C -0.355 175.714 176.094 -0.042 0.000 1.023 6 V CA -0.663 61.638 62.300 0.002 0.000 0.857 6 V CB 1.273 33.091 31.823 -0.009 0.000 0.985 6 V HN 0.428 nan 8.190 nan 0.000 0.443 7 L N 6.835 127.946 121.223 -0.187 0.000 2.264 7 L HA 0.549 4.888 4.340 -0.002 0.000 0.289 7 L C -0.244 176.432 176.870 -0.324 0.000 1.044 7 L CA 0.260 54.856 54.840 -0.407 0.000 0.807 7 L CB 1.007 42.482 42.059 -0.974 0.000 1.192 7 L HN 0.471 nan 8.230 nan 0.000 0.425 8 I N 3.535 124.090 120.570 -0.025 0.000 2.406 8 I HA 0.461 4.630 4.170 -0.002 0.000 0.290 8 I C 0.083 176.379 176.117 0.300 0.000 0.999 8 I CA -0.602 60.776 61.300 0.129 0.000 1.124 8 I CB 1.582 39.627 38.000 0.075 0.000 1.289 8 I HN 0.475 nan 8.210 nan 0.000 0.441 9 R N 8.022 128.715 120.500 0.322 0.000 2.247 9 R HA 0.471 4.810 4.340 -0.002 0.000 0.329 9 R C -2.615 173.746 176.300 0.102 0.000 1.014 9 R CA -1.485 54.731 56.100 0.193 0.000 0.907 9 R CB 1.035 31.387 30.300 0.087 0.000 1.146 9 R HN 0.312 nan 8.270 nan 0.000 0.499 10 P HA 0.195 nan 4.420 nan 0.000 0.297 10 P C -1.161 176.159 177.300 0.033 0.000 1.307 10 P CA -0.718 62.412 63.100 0.051 0.000 0.773 10 P CB 0.920 32.649 31.700 0.048 0.000 1.265 11 R N -0.525 119.989 120.500 0.025 0.000 2.390 11 R HA 0.288 4.627 4.340 -0.002 0.000 0.291 11 R C 1.826 178.136 176.300 0.016 0.000 1.070 11 R CA 0.181 56.291 56.100 0.016 0.000 1.014 11 R CB 0.066 30.375 30.300 0.013 0.000 1.007 11 R HN 0.645 nan 8.270 nan 0.000 0.466 12 G N 3.502 112.309 108.800 0.012 0.000 2.624 12 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.221 12 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.221 12 G C 0.888 175.796 174.900 0.013 0.000 1.169 12 G CA 1.312 46.419 45.100 0.012 0.000 0.771 12 G HN 0.815 nan 8.290 nan 0.000 0.598 13 N N -0.221 118.485 118.700 0.011 0.000 2.362 13 N HA 0.077 4.816 4.740 -0.002 0.000 0.211 13 N C 1.399 176.916 175.510 0.012 0.000 1.170 13 N CA -0.001 53.056 53.050 0.011 0.000 0.828 13 N CB 0.114 38.605 38.487 0.008 0.000 1.034 13 N HN 0.217 nan 8.380 nan 0.000 0.475 14 R N -0.435 120.074 120.500 0.015 0.000 2.373 14 R HA 0.247 4.586 4.340 -0.002 0.000 0.221 14 R C 1.465 177.777 176.300 0.019 0.000 0.893 14 R CA -0.007 56.102 56.100 0.016 0.000 1.049 14 R CB -0.248 30.062 30.300 0.017 0.000 1.119 14 R HN 0.099 nan 8.270 nan 0.000 0.535 15 V N 1.763 121.690 119.914 0.022 0.000 2.231 15 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 15 V C 2.624 178.732 176.094 0.022 0.000 1.054 15 V CA 2.327 64.643 62.300 0.027 0.000 1.015 15 V CB -0.524 31.318 31.823 0.031 0.000 0.638 15 V HN 0.340 nan 8.190 nan 0.000 0.444 16 Q N -0.360 119.451 119.800 0.018 0.000 2.061 16 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 16 Q C 2.196 178.200 176.000 0.007 0.000 0.984 16 Q CA 2.227 58.037 55.803 0.012 0.000 0.846 16 Q CB -0.291 28.453 28.738 0.011 0.000 0.902 16 Q HN 0.656 nan 8.270 nan 0.000 0.421 17 A N 0.428 123.253 122.820 0.008 0.000 1.897 17 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 17 A C 2.033 179.619 177.584 0.004 0.000 1.181 17 A CA 0.917 52.957 52.037 0.005 0.000 0.620 17 A CB -0.603 18.401 19.000 0.006 0.000 0.821 17 A HN 0.446 nan 8.150 nan 0.000 0.443 18 L N -0.601 120.627 121.223 0.009 0.000 2.131 18 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 18 L C 2.726 179.599 176.870 0.006 0.000 1.092 18 L CA 0.986 55.833 54.840 0.011 0.000 0.759 18 L CB -0.624 41.447 42.059 0.020 0.000 0.903 18 L HN 0.513 nan 8.230 nan 0.000 0.435 19 G N -0.532 108.271 108.800 0.005 0.000 2.394 19 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.215 19 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.215 19 G C 1.424 176.311 174.900 -0.022 0.000 1.165 19 G CA 0.293 45.389 45.100 -0.007 0.000 0.784 19 G HN 0.362 nan 8.290 nan 0.000 0.535 20 E N 0.498 120.689 120.200 -0.016 0.000 2.072 20 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 20 E C 2.907 179.496 176.600 -0.019 0.000 0.985 20 E CA 0.762 57.150 56.400 -0.020 0.000 0.801 20 E CB -0.146 29.546 29.700 -0.013 0.000 0.750 20 E HN 0.388 nan 8.360 nan 0.000 0.452 21 A N 1.123 123.936 122.820 -0.012 0.000 1.877 21 A HA -0.176 4.142 4.320 -0.002 0.000 0.216 21 A C 2.174 179.749 177.584 -0.014 0.000 1.186 21 A CA 1.186 53.217 52.037 -0.010 0.000 0.620 21 A CB -0.600 18.398 19.000 -0.004 0.000 0.822 21 A HN 0.148 nan 8.150 nan 0.000 0.443 22 I N -0.101 120.460 120.570 -0.015 0.000 2.394 22 I HA -0.224 3.945 4.170 -0.002 0.000 0.251 22 I C 2.812 178.910 176.117 -0.032 0.000 1.136 22 I CA 0.812 62.101 61.300 -0.019 0.000 1.425 22 I CB -0.295 37.697 38.000 -0.012 0.000 1.079 22 I HN 0.336 nan 8.210 nan 0.000 0.425 23 A N 0.389 123.184 122.820 -0.042 0.000 2.084 23 A HA -0.194 4.125 4.320 -0.002 0.000 0.221 23 A C 2.062 179.621 177.584 -0.042 0.000 1.161 23 A CA 1.577 53.581 52.037 -0.055 0.000 0.653 23 A CB -0.327 18.635 19.000 -0.065 0.000 0.802 23 A HN 0.342 nan 8.150 nan 0.000 0.457 24 E N -0.580 119.602 120.200 -0.031 0.000 2.447 24 E HA 0.152 4.501 4.350 -0.002 0.000 0.195 24 E C 0.154 176.741 176.600 -0.022 0.000 1.028 24 E CA -0.033 56.352 56.400 -0.025 0.000 0.876 24 E CB -0.161 29.528 29.700 -0.019 0.000 0.885 24 E HN 0.624 nan 8.360 nan 0.000 0.500 25 L N 2.611 123.821 121.223 -0.023 0.000 2.410 25 L HA 0.057 4.396 4.340 -0.002 0.000 0.273 25 L C -1.285 175.571 176.870 -0.024 0.000 1.144 25 L CA -1.256 53.571 54.840 -0.021 0.000 0.863 25 L CB 0.277 42.324 42.059 -0.020 0.000 1.140 25 L HN -0.153 nan 8.230 nan 0.000 0.463 26 P HA -0.199 nan 4.420 nan 0.000 0.216 26 P C 0.947 178.231 177.300 -0.026 0.000 1.153 26 P CA 1.238 64.326 63.100 -0.021 0.000 0.858 26 P CB 0.213 31.902 31.700 -0.018 0.000 0.789 27 Q N -1.275 118.509 119.800 -0.027 0.000 2.472 27 Q HA 0.043 4.381 4.340 -0.002 0.000 0.208 27 Q C 0.159 176.135 176.000 -0.041 0.000 0.958 27 Q CA 0.324 56.107 55.803 -0.033 0.000 0.932 27 Q CB -0.320 28.399 28.738 -0.033 0.000 1.007 27 Q HN 0.090 nan 8.270 nan 0.000 0.508 28 V N 1.350 121.241 119.914 -0.039 0.000 2.372 28 V HA 0.196 4.315 4.120 -0.002 0.000 0.261 28 V C 0.929 176.996 176.094 -0.046 0.000 1.055 28 V CA 0.175 62.449 62.300 -0.044 0.000 0.930 28 V CB 0.519 32.317 31.823 -0.041 0.000 1.031 28 V HN 0.281 nan 8.190 nan 0.000 0.479 29 A N 4.700 127.493 122.820 -0.046 0.000 1.898 29 A HA 0.105 4.424 4.320 -0.002 0.000 0.214 29 A C 0.813 178.374 177.584 -0.040 0.000 1.183 29 A CA 0.844 52.860 52.037 -0.036 0.000 0.622 29 A CB 0.104 19.087 19.000 -0.030 0.000 0.824 29 A HN 0.759 nan 8.150 nan 0.000 0.444 30 E N -2.033 118.141 120.200 -0.043 0.000 2.343 30 E HA 0.517 4.866 4.350 -0.002 0.000 0.278 30 E C -1.894 174.619 176.600 -0.144 0.000 0.910 30 E CA -0.480 55.859 56.400 -0.102 0.000 0.757 30 E CB 2.611 32.355 29.700 0.074 0.000 1.218 30 E HN 0.164 nan 8.360 nan 0.000 0.435 31 V N 3.007 122.693 119.914 -0.380 0.000 2.851 31 V HA 0.634 4.752 4.120 -0.002 0.000 0.307 31 V C -2.153 173.648 176.094 -0.489 0.000 1.129 31 V CA -0.351 61.792 62.300 -0.261 0.000 0.932 31 V CB 1.298 33.055 31.823 -0.110 0.000 1.024 31 V HN 0.688 nan 8.190 nan 0.000 0.426 32 Y N 2.246 122.565 120.300 0.032 0.000 2.562 32 Y HA 0.582 5.132 4.550 -0.001 0.000 0.345 32 Y C 0.421 176.342 175.900 0.034 0.000 1.045 32 Y CA -0.755 57.364 58.100 0.031 0.000 1.028 32 Y CB 2.509 40.990 38.460 0.034 0.000 1.297 32 Y HN 0.566 nan 8.280 nan 0.000 0.463 33 S N 2.219 118.035 115.700 0.193 0.000 2.505 33 S HA 0.515 4.984 4.470 -0.002 0.000 0.276 33 S C -0.320 174.361 174.600 0.135 0.000 1.274 33 S CA -0.689 57.592 58.200 0.135 0.000 1.053 33 S CB 0.093 63.350 63.200 0.095 0.000 0.919 33 S HN 0.482 nan 8.310 nan 0.000 0.490 34 V N 0.838 120.816 119.914 0.107 0.000 2.960 34 V HA 0.814 4.933 4.120 -0.002 0.000 0.315 34 V C 0.364 176.492 176.094 0.057 0.000 1.087 34 V CA -1.199 61.144 62.300 0.073 0.000 0.982 34 V CB 1.283 33.149 31.823 0.072 0.000 1.039 34 V HN 0.810 nan 8.190 nan 0.000 0.437 35 T N -0.187 114.387 114.554 0.034 0.000 2.828 35 T HA 0.731 5.080 4.350 -0.002 0.000 0.290 35 T C 0.646 175.367 174.700 0.035 0.000 1.019 35 T CA 0.526 62.642 62.100 0.026 0.000 1.031 35 T CB 0.784 69.658 68.868 0.010 0.000 1.001 35 T HN 2.767 nan 8.240 nan 0.000 0.531 36 G N 1.629 110.445 108.800 0.028 0.000 2.466 36 G HA2 0.018 3.977 3.960 -0.002 0.000 0.316 36 G HA3 0.018 3.977 3.960 -0.002 0.000 0.316 36 G C -2.124 172.789 174.900 0.022 0.000 1.270 36 G CA -0.324 44.795 45.100 0.032 0.000 0.982 36 G HN 0.754 nan 8.290 nan 0.000 0.506 37 P HA 0.226 nan 4.420 nan 0.000 0.245 37 P C -0.175 176.996 177.300 -0.215 0.000 1.206 37 P CA 0.889 63.929 63.100 -0.099 0.000 0.781 37 P CB 0.131 31.754 31.700 -0.128 0.000 0.994 38 Y N -0.098 120.212 120.300 0.015 0.000 2.468 38 Y HA 0.257 4.806 4.550 -0.002 0.000 0.342 38 Y C 1.258 177.175 175.900 0.027 0.000 1.021 38 Y CA -0.625 57.489 58.100 0.023 0.000 1.079 38 Y CB 1.537 40.014 38.460 0.029 0.000 1.226 38 Y HN -0.303 nan 8.280 nan 0.000 0.460 39 D N 1.347 121.869 120.400 0.203 0.000 2.355 39 D HA 0.182 4.821 4.640 -0.002 0.000 0.206 39 D C -0.406 175.968 176.300 0.124 0.000 1.010 39 D CA 0.936 55.010 54.000 0.124 0.000 0.875 39 D CB 0.617 41.467 40.800 0.085 0.000 0.966 39 D HN 0.291 nan 8.370 nan 0.000 0.512 40 L N 0.032 121.339 121.223 0.140 0.000 2.409 40 L HA 0.536 4.875 4.340 -0.002 0.000 0.262 40 L C -0.970 175.966 176.870 0.111 0.000 0.992 40 L CA -0.940 53.971 54.840 0.117 0.000 0.817 40 L CB 3.188 45.298 42.059 0.086 0.000 1.350 40 L HN -0.381 nan 8.230 nan 0.000 0.411 41 V N 0.900 120.892 119.914 0.130 0.000 2.656 41 V HA 0.828 4.947 4.120 -0.002 0.000 0.307 41 V C -0.430 175.746 176.094 0.137 0.000 1.051 41 V CA -0.639 61.736 62.300 0.126 0.000 0.893 41 V CB 1.853 33.772 31.823 0.160 0.000 0.999 41 V HN 0.813 nan 8.190 nan 0.000 0.426 42 A N 4.150 127.027 122.820 0.095 0.000 2.318 42 A HA 0.822 5.141 4.320 -0.002 0.000 0.317 42 A C -1.093 176.525 177.584 0.058 0.000 1.159 42 A CA -0.518 51.554 52.037 0.058 0.000 0.799 42 A CB 1.122 20.129 19.000 0.011 0.000 1.194 42 A HN 0.820 nan 8.150 nan 0.000 0.479 43 L N 4.008 125.263 121.223 0.054 0.000 2.260 43 L HA 0.615 4.954 4.340 -0.002 0.000 0.289 43 L C -0.829 175.987 176.870 -0.090 0.000 1.057 43 L CA 0.073 54.891 54.840 -0.036 0.000 0.811 43 L CB 1.150 43.237 42.059 0.048 0.000 1.184 43 L HN 0.391 nan 8.230 nan 0.000 0.429 44 V N 5.945 125.763 119.914 -0.160 0.000 2.531 44 V HA 0.611 4.730 4.120 -0.002 0.000 0.301 44 V C -0.339 175.672 176.094 -0.138 0.000 1.034 44 V CA -0.830 61.398 62.300 -0.119 0.000 0.865 44 V CB 1.701 33.470 31.823 -0.091 0.000 0.995 44 V HN 0.593 nan 8.190 nan 0.000 0.424 45 R N 5.469 125.912 120.500 -0.096 0.000 2.255 45 R HA 0.655 4.994 4.340 -0.002 0.000 0.326 45 R C -1.018 175.246 176.300 -0.059 0.000 0.986 45 R CA -0.405 55.646 56.100 -0.082 0.000 0.847 45 R CB 1.330 31.592 30.300 -0.063 0.000 1.111 45 R HN 0.580 nan 8.270 nan 0.000 0.452 46 L N 3.039 124.229 121.223 -0.055 0.000 2.334 46 L HA 0.404 4.743 4.340 -0.002 0.000 0.273 46 L C 1.187 178.039 176.870 -0.030 0.000 1.013 46 L CA -0.868 53.949 54.840 -0.039 0.000 0.816 46 L CB 1.563 43.600 42.059 -0.036 0.000 1.278 46 L HN 0.458 nan 8.230 nan 0.000 0.431 47 K N -0.671 119.715 120.400 -0.023 0.000 2.365 47 K HA 0.152 4.471 4.320 -0.002 0.000 0.197 47 K C -0.253 176.338 176.600 -0.015 0.000 1.042 47 K CA 0.370 56.646 56.287 -0.018 0.000 0.987 47 K CB 0.132 32.623 32.500 -0.016 0.000 0.779 47 K HN 0.597 nan 8.250 nan 0.000 0.484 48 D N -1.495 118.897 120.400 -0.014 0.000 2.623 48 D HA 0.061 4.700 4.640 -0.002 0.000 0.241 48 D C 0.471 176.765 176.300 -0.009 0.000 1.241 48 D CA -0.479 53.515 54.000 -0.010 0.000 0.788 48 D CB 1.646 42.441 40.800 -0.009 0.000 1.413 48 D HN -0.139 nan 8.370 nan 0.000 0.429 49 V N 0.483 120.394 119.914 -0.005 0.000 2.970 49 V HA 0.024 4.143 4.120 -0.002 0.000 0.260 49 V C 1.747 177.839 176.094 -0.004 0.000 1.100 49 V CA 1.934 64.233 62.300 -0.003 0.000 1.122 49 V CB -0.901 30.924 31.823 0.003 0.000 0.721 49 V HN 0.683 nan 8.190 nan 0.000 0.483 50 E N 1.566 121.763 120.200 -0.005 0.000 2.204 50 E HA -0.237 4.111 4.350 -0.002 0.000 0.195 50 E C 1.900 178.496 176.600 -0.007 0.000 0.990 50 E CA 1.819 58.216 56.400 -0.005 0.000 0.821 50 E CB -0.729 28.968 29.700 -0.005 0.000 0.750 50 E HN 0.716 nan 8.360 nan 0.000 0.477 51 E N 0.114 120.309 120.200 -0.009 0.000 2.401 51 E HA -0.100 4.249 4.350 -0.002 0.000 0.199 51 E C 1.685 178.278 176.600 -0.012 0.000 1.023 51 E CA 0.576 56.969 56.400 -0.012 0.000 0.859 51 E CB -0.133 29.557 29.700 -0.016 0.000 0.780 51 E HN 0.429 nan 8.360 nan 0.000 0.523 52 L N 0.373 121.590 121.223 -0.010 0.000 2.275 52 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 52 L C 2.101 178.968 176.870 -0.005 0.000 1.119 52 L CA 0.934 55.769 54.840 -0.008 0.000 0.790 52 L CB -0.221 41.835 42.059 -0.004 0.000 0.919 52 L HN 0.080 nan 8.230 nan 0.000 0.443 53 D N 0.097 120.495 120.400 -0.004 0.000 2.097 53 D HA -0.220 4.419 4.640 -0.002 0.000 0.195 53 D C 1.772 178.070 176.300 -0.004 0.000 0.989 53 D CA 1.500 55.499 54.000 -0.003 0.000 0.827 53 D CB 0.162 40.961 40.800 -0.003 0.000 0.966 53 D HN 0.279 nan 8.370 nan 0.000 0.456 54 D N -0.336 120.060 120.400 -0.006 0.000 2.103 54 D HA -0.121 4.518 4.640 -0.002 0.000 0.199 54 D C 2.106 178.401 176.300 -0.008 0.000 0.978 54 D CA 0.777 54.773 54.000 -0.007 0.000 0.829 54 D CB -0.157 40.638 40.800 -0.009 0.000 0.981 54 D HN 0.176 nan 8.370 nan 0.000 0.464 55 V N 0.621 120.529 119.914 -0.011 0.000 2.535 55 V HA -0.110 4.008 4.120 -0.002 0.000 0.246 55 V C 2.031 178.119 176.094 -0.009 0.000 1.045 55 V CA 0.939 63.232 62.300 -0.013 0.000 1.058 55 V CB 0.358 32.170 31.823 -0.020 0.000 0.689 55 V HN -0.040 nan 8.190 nan 0.000 0.461 56 V N -0.606 119.305 119.914 -0.006 0.000 2.484 56 V HA -0.075 4.044 4.120 -0.002 0.000 0.236 56 V C 2.539 178.635 176.094 0.003 0.000 1.062 56 V CA 2.011 64.310 62.300 -0.001 0.000 1.081 56 V CB -0.849 30.974 31.823 -0.001 0.000 0.751 56 V HN 0.495 nan 8.190 nan 0.000 0.484 57 T N 0.261 114.817 114.554 0.003 0.000 2.699 57 T HA -0.275 4.074 4.350 -0.002 0.000 0.268 57 T C 1.821 176.524 174.700 0.005 0.000 1.036 57 T CA 2.127 64.230 62.100 0.005 0.000 1.147 57 T CB -0.190 68.681 68.868 0.004 0.000 0.862 57 T HN 0.541 nan 8.240 nan 0.000 0.446 58 Q N -0.457 119.344 119.800 0.002 0.000 2.388 58 Q HA 0.224 4.563 4.340 -0.002 0.000 0.204 58 Q C 2.868 178.869 176.000 0.001 0.000 0.946 58 Q CA 0.615 56.419 55.803 0.001 0.000 0.880 58 Q CB -0.326 28.411 28.738 -0.001 0.000 0.997 58 Q HN 0.504 nan 8.270 nan 0.000 0.552 59 G N 1.101 109.900 108.800 -0.002 0.000 2.440 59 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 59 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 59 G C 1.354 176.254 174.900 0.000 0.000 1.154 59 G CA 0.871 45.969 45.100 -0.003 0.000 0.767 59 G HN 0.177 nan 8.290 nan 0.000 0.552 60 I N -0.624 119.948 120.570 0.003 0.000 3.194 60 I HA 0.214 4.383 4.170 -0.002 0.000 0.271 60 I C 2.198 178.322 176.117 0.013 0.000 1.150 60 I CA 0.052 61.357 61.300 0.008 0.000 1.440 60 I CB 0.116 38.121 38.000 0.008 0.000 1.276 60 I HN -0.003 nan 8.210 nan 0.000 0.457 61 L N 0.744 121.975 121.223 0.013 0.000 2.551 61 L HA -0.040 4.299 4.340 -0.002 0.000 0.228 61 L C 2.091 178.969 176.870 0.014 0.000 1.153 61 L CA 0.910 55.760 54.840 0.016 0.000 0.851 61 L CB -0.357 41.712 42.059 0.016 0.000 0.959 61 L HN 0.337 nan 8.230 nan 0.000 0.451 62 S N -1.116 114.590 115.700 0.010 0.000 2.577 62 S HA 0.200 4.669 4.470 -0.002 0.000 0.219 62 S C 0.504 175.109 174.600 0.008 0.000 0.962 62 S CA -0.448 57.757 58.200 0.008 0.000 0.921 62 S CB -0.110 63.093 63.200 0.005 0.000 0.789 62 S HN 0.187 nan 8.310 nan 0.000 0.497 63 L N 2.380 123.609 121.223 0.010 0.000 2.350 63 L HA 0.487 4.826 4.340 -0.002 0.000 0.275 63 L C 0.267 177.144 176.870 0.012 0.000 1.099 63 L CA -0.700 54.146 54.840 0.010 0.000 0.808 63 L CB 1.059 43.125 42.059 0.010 0.000 1.149 63 L HN 0.209 nan 8.230 nan 0.000 0.442 64 E N 2.293 122.499 120.200 0.010 0.000 2.299 64 E HA 0.348 4.697 4.350 -0.002 0.000 0.272 64 E C 0.668 177.276 176.600 0.013 0.000 1.043 64 E CA 0.417 56.823 56.400 0.011 0.000 0.895 64 E CB 0.683 30.388 29.700 0.008 0.000 1.011 64 E HN 0.684 nan 8.360 nan 0.000 0.432 65 G N 2.751 111.561 108.800 0.015 0.000 2.134 65 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.209 65 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.209 65 G C -0.083 174.831 174.900 0.024 0.000 0.993 65 G CA -0.066 45.045 45.100 0.018 0.000 0.669 65 G HN 1.303 nan 8.290 nan 0.000 0.519 66 V N -1.698 118.232 119.914 0.027 0.000 2.383 66 V HA 0.795 4.914 4.120 -0.002 0.000 0.275 66 V C 0.865 176.983 176.094 0.040 0.000 1.036 66 V CA 0.317 62.640 62.300 0.038 0.000 0.889 66 V CB 1.494 33.341 31.823 0.040 0.000 0.985 66 V HN 0.318 nan 8.190 nan 0.000 0.459 67 E N 4.246 124.475 120.200 0.048 0.000 2.201 67 E HA 0.308 4.656 4.350 -0.002 0.000 0.193 67 E C 0.317 176.952 176.600 0.058 0.000 0.957 67 E CA 0.096 56.522 56.400 0.042 0.000 0.858 67 E CB 0.486 30.204 29.700 0.029 0.000 0.816 67 E HN 0.623 nan 8.360 nan 0.000 0.475 68 R N 0.262 120.818 120.500 0.094 0.000 2.604 68 R HA 0.304 4.643 4.340 -0.002 0.000 0.270 68 R C -1.235 175.182 176.300 0.195 0.000 1.052 68 R CA -0.231 55.953 56.100 0.140 0.000 0.902 68 R CB 2.147 32.540 30.300 0.155 0.000 1.233 68 R HN 0.033 nan 8.270 nan 0.000 0.455 69 T N 0.043 114.687 114.554 0.150 0.000 2.893 69 T HA 0.515 4.864 4.350 -0.002 0.000 0.293 69 T C -1.367 173.357 174.700 0.039 0.000 1.027 69 T CA -0.516 61.628 62.100 0.073 0.000 0.988 69 T CB 1.573 70.465 68.868 0.041 0.000 1.043 69 T HN 0.620 nan 8.240 nan 0.000 0.461 70 E N 2.384 122.524 120.200 -0.100 0.000 2.274 70 E HA 0.442 4.791 4.350 -0.002 0.000 0.269 70 E C -1.381 175.161 176.600 -0.098 0.000 0.891 70 E CA -0.600 55.743 56.400 -0.096 0.000 0.784 70 E CB 1.724 31.345 29.700 -0.133 0.000 1.225 70 E HN 0.618 nan 8.360 nan 0.000 0.412 71 T N 4.392 118.933 114.554 -0.022 0.000 2.749 71 T HA 0.365 4.714 4.350 -0.002 0.000 0.287 71 T C -0.797 173.933 174.700 0.050 0.000 0.970 71 T CA -0.530 61.576 62.100 0.010 0.000 0.980 71 T CB 0.336 69.213 68.868 0.015 0.000 0.924 71 T HN 0.223 nan 8.240 nan 0.000 0.456 72 L N 4.555 125.837 121.223 0.099 0.000 2.272 72 L HA 0.431 4.770 4.340 -0.002 0.000 0.284 72 L C -0.351 176.641 176.870 0.203 0.000 1.045 72 L CA -0.591 54.344 54.840 0.157 0.000 0.842 72 L CB 0.696 42.863 42.059 0.179 0.000 1.224 72 L HN 0.484 nan 8.230 nan 0.000 0.430 73 L N 3.892 125.213 121.223 0.164 0.000 2.278 73 L HA 0.626 4.965 4.340 -0.002 0.000 0.287 73 L C 0.538 177.531 176.870 0.205 0.000 1.072 73 L CA -0.182 54.745 54.840 0.146 0.000 0.819 73 L CB 0.835 42.968 42.059 0.124 0.000 1.176 73 L HN 0.691 nan 8.230 nan 0.000 0.435 74 A N 5.232 128.134 122.820 0.136 0.000 2.491 74 A HA 0.304 4.623 4.320 -0.002 0.000 0.261 74 A C 0.329 177.973 177.584 0.099 0.000 1.101 74 A CA 0.109 52.194 52.037 0.080 0.000 0.772 74 A CB -0.482 18.549 19.000 0.053 0.000 1.043 74 A HN 0.861 nan 8.150 nan 0.000 0.501 75 F N 1.022 120.997 119.950 0.041 0.000 2.724 75 F HA 0.461 4.987 4.527 -0.002 0.000 0.306 75 F C 0.544 176.330 175.800 -0.024 0.000 1.100 75 F CA -0.442 57.563 58.000 0.008 0.000 1.255 75 F CB 0.284 39.293 39.000 0.014 0.000 1.072 75 F HN 0.487 nan 8.300 nan 0.000 0.589 76 R N 1.486 121.784 120.500 -0.336 0.000 2.574 76 R HA 0.736 5.075 4.340 -0.002 0.000 0.288 76 R C -1.341 174.731 176.300 -0.380 0.000 1.004 76 R CA -0.703 55.214 56.100 -0.306 0.000 0.895 76 R CB 1.737 31.827 30.300 -0.349 0.000 1.191 76 R HN 0.173 nan 8.270 nan 0.000 0.444 77 A N 3.576 126.204 122.820 -0.320 0.000 2.327 77 A HA 0.430 4.749 4.320 -0.002 0.000 0.283 77 A C -1.363 175.954 177.584 -0.445 0.000 1.127 77 A CA -0.285 51.603 52.037 -0.249 0.000 0.810 77 A CB 0.314 19.245 19.000 -0.116 0.000 1.066 77 A HN 0.721 nan 8.150 nan 0.000 0.492 78 Y N 3.115 123.400 120.300 -0.024 0.000 2.712 78 Y HA 0.375 4.924 4.550 -0.001 0.000 0.328 78 Y C -1.503 174.391 175.900 -0.009 0.000 0.995 78 Y CA -1.693 56.396 58.100 -0.019 0.000 1.283 78 Y CB 0.430 38.874 38.460 -0.026 0.000 1.092 78 Y HN 0.608 nan 8.280 nan 0.000 0.519 79 P HA 0.617 nan 4.420 nan 0.000 0.276 79 P C -0.289 177.044 177.300 0.054 0.000 1.252 79 P CA -0.435 62.695 63.100 0.050 0.000 0.802 79 P CB 1.447 33.157 31.700 0.016 0.000 1.035 80 R N 0.000 120.523 120.500 0.039 0.000 2.786 80 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 80 R CA 0.000 56.117 56.100 0.029 0.000 0.921 80 R CB 0.000 30.317 30.300 0.028 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535