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 1wnr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIKPLGDRVV VKRIXXXXXX XXXXXXXXXX XXXPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 0.000 176.225 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 I N 3.164 123.631 120.570 -0.171 0.000 2.330 2 I HA 0.321 4.491 4.170 0.000 0.000 0.286 2 I C -0.535 175.515 176.117 -0.112 0.000 1.025 2 I CA -0.333 60.870 61.300 -0.162 0.000 1.197 2 I CB 1.406 39.256 38.000 -0.249 0.000 1.358 2 I HN 0.269 nan 8.210 nan 0.000 0.467 3 K N 8.741 129.094 120.400 -0.078 0.000 2.264 3 K HA 0.420 4.740 4.320 0.000 0.000 0.277 3 K C -2.410 174.159 176.600 -0.051 0.000 1.067 3 K CA -1.550 54.702 56.287 -0.058 0.000 0.900 3 K CB 0.920 33.394 32.500 -0.044 0.000 1.124 3 K HN 0.202 nan 8.250 nan 0.000 0.469 4 P HA 0.082 nan 4.420 nan 0.000 0.271 4 P C -0.849 176.431 177.300 -0.033 0.000 1.216 4 P CA -0.185 62.889 63.100 -0.042 0.000 0.776 4 P CB 0.629 32.304 31.700 -0.043 0.000 0.881 5 L N 2.355 123.561 121.223 -0.028 0.000 2.289 5 L HA 0.518 4.858 4.340 0.000 0.000 0.285 5 L C 1.411 178.269 176.870 -0.019 0.000 1.049 5 L CA 0.164 54.991 54.840 -0.022 0.000 0.804 5 L CB 0.749 42.797 42.059 -0.019 0.000 1.195 5 L HN 0.780 nan 8.230 nan 0.000 0.428 6 G N 3.173 111.963 108.800 -0.016 0.000 2.556 6 G HA2 -0.389 3.571 3.960 0.000 0.000 0.283 6 G HA3 -0.389 3.571 3.960 0.000 0.000 0.283 6 G C 0.188 175.079 174.900 -0.014 0.000 1.177 6 G CA 0.480 45.572 45.100 -0.013 0.000 0.978 6 G HN 0.778 nan 8.290 nan 0.000 0.554 7 D N 1.670 122.063 120.400 -0.013 0.000 3.038 7 D HA 0.450 5.090 4.640 0.000 0.000 0.243 7 D C 1.004 177.293 176.300 -0.018 0.000 1.245 7 D CA 0.270 54.262 54.000 -0.013 0.000 0.871 7 D CB -0.218 40.577 40.800 -0.009 0.000 1.089 7 D HN 0.499 nan 8.370 nan 0.000 0.464 8 R N -0.837 119.649 120.500 -0.024 0.000 2.905 8 R HA 0.744 5.084 4.340 0.000 0.000 0.260 8 R C -0.998 175.278 176.300 -0.039 0.000 1.086 8 R CA -1.199 54.880 56.100 -0.034 0.000 0.978 8 R CB 2.033 32.312 30.300 -0.035 0.000 1.215 8 R HN 0.020 nan 8.270 nan 0.000 0.480 9 V N -2.365 117.517 119.914 -0.054 0.000 3.188 9 V HA 0.705 4.825 4.120 0.000 0.000 0.305 9 V C -1.177 174.878 176.094 -0.066 0.000 1.232 9 V CA -0.833 61.435 62.300 -0.054 0.000 1.043 9 V CB 2.214 34.006 31.823 -0.052 0.000 1.068 9 V HN 0.392 nan 8.190 nan 0.000 0.439 10 V N 2.457 122.341 119.914 -0.049 0.000 2.495 10 V HA 0.803 4.923 4.120 0.000 0.000 0.298 10 V C 0.017 176.109 176.094 -0.004 0.000 1.031 10 V CA 0.009 62.289 62.300 -0.033 0.000 0.871 10 V CB 1.506 33.303 31.823 -0.043 0.000 0.988 10 V HN 1.345 nan 8.190 nan 0.000 0.432 11 V N 2.394 122.309 119.914 0.002 0.000 3.001 11 V HA 0.826 4.946 4.120 0.000 0.000 0.314 11 V C -0.779 175.373 176.094 0.096 0.000 1.099 11 V CA -1.177 61.139 62.300 0.025 0.000 0.989 11 V CB 2.172 33.961 31.823 -0.057 0.000 1.040 11 V HN 0.743 nan 8.190 nan 0.000 0.434 12 K N 2.619 123.072 120.400 0.089 0.000 2.293 12 K HA 0.473 4.793 4.320 0.000 0.000 0.267 12 K C 0.012 176.644 176.600 0.054 0.000 1.010 12 K CA -0.479 55.831 56.287 0.039 0.000 0.875 12 K CB 1.100 33.618 32.500 0.029 0.000 1.106 12 K HN 0.910 nan 8.250 nan 0.000 0.450 13 R N 4.139 124.673 120.500 0.057 0.000 2.679 13 R HA 0.188 4.528 4.340 0.000 0.000 0.268 13 R C -0.308 176.022 176.300 0.050 0.000 1.044 13 R CA 0.078 56.245 56.100 0.112 0.000 1.105 13 R CB 0.377 30.745 30.300 0.113 0.000 0.989 13 R HN 0.671 nan 8.270 nan 0.000 0.447 35 Q N 0.875 120.331 119.800 -0.574 0.000 2.365 35 Q HA 0.563 4.904 4.340 0.000 0.000 0.269 35 Q C -0.872 174.789 176.000 -0.565 0.000 1.061 35 Q CA -0.693 54.651 55.803 -0.764 0.000 0.816 35 Q CB 3.296 31.056 28.738 -1.631 0.000 1.325 35 Q HN 0.355 nan 8.270 nan 0.000 0.446 36 K N 0.122 120.374 120.400 -0.246 0.000 2.208 36 K HA 0.862 5.182 4.320 0.000 0.000 0.247 36 K C -0.328 176.361 176.600 0.148 0.000 0.953 36 K CA -0.774 55.501 56.287 -0.020 0.000 0.837 36 K CB 2.059 34.547 32.500 -0.020 0.000 1.131 36 K HN 0.758 nan 8.250 nan 0.000 0.431 37 G N 1.015 109.948 108.800 0.222 0.000 2.673 37 G HA2 0.292 4.252 3.960 0.000 0.000 0.292 37 G HA3 0.292 4.252 3.960 0.000 0.000 0.292 37 G C -1.863 173.111 174.900 0.123 0.000 1.450 37 G CA -0.667 44.561 45.100 0.214 0.000 0.837 37 G HN 0.402 nan 8.290 nan 0.000 0.505 38 K N 0.948 121.398 120.400 0.083 0.000 2.185 38 K HA 0.582 4.902 4.320 0.000 0.000 0.269 38 K C -0.260 176.371 176.600 0.050 0.000 0.987 38 K CA -0.572 55.750 56.287 0.058 0.000 0.865 38 K CB 1.662 34.191 32.500 0.047 0.000 1.090 38 K HN 0.229 nan 8.250 nan 0.000 0.450 39 V N 7.064 127.000 119.914 0.036 0.000 2.521 39 V HA 0.032 4.152 4.120 0.000 0.000 0.286 39 V C 1.199 177.308 176.094 0.026 0.000 1.034 39 V CA 0.170 62.482 62.300 0.021 0.000 1.045 39 V CB 0.591 32.420 31.823 0.010 0.000 0.974 39 V HN 0.824 nan 8.190 nan 0.000 0.480 40 I N 2.082 122.669 120.570 0.029 0.000 4.323 40 I HA 0.719 4.889 4.170 0.000 0.000 0.328 40 I C 0.632 176.750 176.117 0.001 0.000 1.310 40 I CA 0.127 61.445 61.300 0.029 0.000 1.186 40 I CB 0.621 38.661 38.000 0.068 0.000 1.130 40 I HN 0.534 nan 8.210 nan 0.000 0.411 41 A N 1.651 124.464 122.820 -0.012 0.000 2.547 41 A HA 0.691 5.011 4.320 0.000 0.000 0.297 41 A C -0.899 176.669 177.584 -0.027 0.000 1.056 41 A CA -0.327 51.694 52.037 -0.027 0.000 0.688 41 A CB 1.749 20.720 19.000 -0.049 0.000 1.282 41 A HN 0.386 nan 8.150 nan 0.000 0.400 42 V N 0.329 120.228 119.914 -0.024 0.000 2.735 42 V HA 0.965 5.085 4.120 0.000 0.000 0.310 42 V C 0.558 176.638 176.094 -0.023 0.000 1.061 42 V CA 0.082 62.368 62.300 -0.023 0.000 0.913 42 V CB 1.150 32.964 31.823 -0.016 0.000 1.005 42 V HN 1.638 nan 8.190 nan 0.000 0.428 43 G N 2.246 111.031 108.800 -0.024 0.000 2.570 43 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 43 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 43 G C 0.884 175.774 174.900 -0.017 0.000 1.346 43 G CA 0.233 45.320 45.100 -0.022 0.000 1.034 43 G HN 1.457 nan 8.290 nan 0.000 0.512 44 T N -2.887 111.658 114.554 -0.015 0.000 3.129 44 T HA 0.447 4.797 4.350 0.000 0.000 0.251 44 T C 1.205 175.899 174.700 -0.010 0.000 1.117 44 T CA 0.885 62.978 62.100 -0.012 0.000 1.034 44 T CB -0.448 68.413 68.868 -0.011 0.000 0.968 44 T HN 2.233 nan 8.240 nan 0.000 0.526 45 G N 1.719 110.513 108.800 -0.010 0.000 2.746 45 G HA2 -0.154 3.806 3.960 0.000 0.000 0.685 45 G HA3 -0.154 3.806 3.960 0.000 0.000 0.685 45 G C -0.544 174.352 174.900 -0.007 0.000 1.350 45 G CA -0.623 44.472 45.100 -0.008 0.000 0.837 45 G HN 0.724 nan 8.290 nan 0.000 0.564 46 R N -0.523 119.974 120.500 -0.005 0.000 2.543 46 R HA 0.486 4.826 4.340 0.000 0.000 0.277 46 R C -0.055 176.243 176.300 -0.003 0.000 1.074 46 R CA -0.403 55.694 56.100 -0.004 0.000 1.076 46 R CB 0.628 30.927 30.300 -0.002 0.000 0.993 46 R HN 0.591 nan 8.270 nan 0.000 0.459 47 V N 6.242 126.154 119.914 -0.003 0.000 2.427 47 V HA 0.290 4.410 4.120 0.000 0.000 0.286 47 V C 0.396 176.489 176.094 -0.002 0.000 1.034 47 V CA -0.712 61.586 62.300 -0.003 0.000 0.893 47 V CB 1.368 33.189 31.823 -0.003 0.000 0.982 47 V HN 0.651 nan 8.190 nan 0.000 0.452 48 L N 3.085 124.308 121.223 -0.001 0.000 2.379 48 L HA 0.457 4.797 4.340 0.000 0.000 0.269 48 L C 1.427 178.297 176.870 -0.001 0.000 1.084 48 L CA -0.678 54.161 54.840 -0.001 0.000 0.802 48 L CB 0.770 42.829 42.059 -0.000 0.000 1.175 48 L HN 0.556 nan 8.230 nan 0.000 0.448 49 E N 1.595 121.795 120.200 -0.000 0.000 2.331 49 E HA -0.179 4.171 4.350 0.000 0.000 0.199 49 E C 1.145 177.745 176.600 -0.000 0.000 1.008 49 E CA 0.888 57.288 56.400 -0.000 0.000 0.843 49 E CB -0.239 29.461 29.700 0.000 0.000 0.761 49 E HN 0.636 nan 8.360 nan 0.000 0.507 50 N N -0.499 118.201 118.700 -0.000 0.000 2.322 50 N HA -0.010 4.730 4.740 0.000 0.000 0.194 50 N C 1.253 176.762 175.510 -0.001 0.000 1.126 50 N CA 0.925 53.975 53.050 -0.000 0.000 0.845 50 N CB 0.641 39.128 38.487 -0.000 0.000 0.976 50 N HN 0.138 nan 8.380 nan 0.000 0.475 51 G N 0.005 108.804 108.800 -0.001 0.000 2.299 51 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 51 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 51 G C -0.062 174.837 174.900 -0.002 0.000 1.027 51 G CA 0.114 45.214 45.100 -0.001 0.000 0.619 51 G HN 0.495 nan 8.290 nan 0.000 0.513 52 Q N 0.383 120.182 119.800 -0.001 0.000 2.428 52 Q HA 0.399 4.739 4.340 0.000 0.000 0.276 52 Q C 0.529 176.528 176.000 -0.002 0.000 1.059 52 Q CA 0.265 56.068 55.803 -0.001 0.000 0.923 52 Q CB 0.546 29.284 28.738 -0.001 0.000 1.283 52 Q HN 0.446 nan 8.270 nan 0.000 0.447 53 R N 1.412 121.910 120.500 -0.002 0.000 2.343 53 R HA 0.353 4.693 4.340 0.000 0.000 0.320 53 R C -1.453 174.846 176.300 -0.002 0.000 0.956 53 R CA -0.458 55.641 56.100 -0.003 0.000 0.836 53 R CB 1.034 31.331 30.300 -0.004 0.000 1.151 53 R HN 0.384 nan 8.270 nan 0.000 0.450 54 V N 7.318 127.231 119.914 -0.002 0.000 2.408 54 V HA 0.264 4.384 4.120 0.000 0.000 0.267 54 V C -1.969 174.124 176.094 -0.003 0.000 1.047 54 V CA -1.778 60.521 62.300 -0.002 0.000 0.937 54 V CB 1.095 32.918 31.823 -0.001 0.000 0.999 54 V HN 0.772 nan 8.190 nan 0.000 0.472 55 P HA 0.199 nan 4.420 nan 0.000 0.272 55 P C -0.159 177.139 177.300 -0.003 0.000 1.230 55 P CA -0.355 62.743 63.100 -0.003 0.000 0.788 55 P CB 0.553 32.251 31.700 -0.003 0.000 0.949 56 L N 1.351 122.572 121.223 -0.004 0.000 2.467 56 L HA 0.065 4.405 4.340 0.000 0.000 0.270 56 L C 1.605 178.474 176.870 -0.001 0.000 1.205 56 L CA 0.357 55.195 54.840 -0.004 0.000 0.828 56 L CB 0.046 42.101 42.059 -0.008 0.000 1.101 56 L HN 0.509 nan 8.230 nan 0.000 0.479 57 E N 1.280 121.481 120.200 0.001 0.000 2.445 57 E HA 0.068 4.418 4.350 0.000 0.000 0.189 57 E C -0.522 176.081 176.600 0.005 0.000 1.069 57 E CA -0.148 56.254 56.400 0.004 0.000 0.871 57 E CB 0.420 30.124 29.700 0.006 0.000 0.991 57 E HN 0.447 nan 8.360 nan 0.000 0.481 58 V N -1.680 118.236 119.914 0.003 0.000 3.074 58 V HA 0.639 4.759 4.120 0.000 0.000 0.314 58 V C -0.777 175.318 176.094 0.002 0.000 1.117 58 V CA -1.148 61.155 62.300 0.005 0.000 1.014 58 V CB 1.886 33.713 31.823 0.006 0.000 1.057 58 V HN 0.125 nan 8.190 nan 0.000 0.438 59 K N -0.140 120.263 120.400 0.004 0.000 2.466 59 K HA 0.635 4.955 4.320 0.000 0.000 0.260 59 K C -0.772 175.831 176.600 0.005 0.000 1.011 59 K CA -0.867 55.422 56.287 0.003 0.000 0.871 59 K CB 2.256 34.758 32.500 0.003 0.000 1.404 59 K HN 0.713 nan 8.250 nan 0.000 0.450 60 E N -0.155 120.047 120.200 0.004 0.000 2.442 60 E HA 0.104 4.454 4.350 0.000 0.000 0.262 60 E C 0.640 177.247 176.600 0.012 0.000 1.004 60 E CA 1.482 57.887 56.400 0.008 0.000 0.928 60 E CB 0.330 30.033 29.700 0.006 0.000 0.937 60 E HN 0.890 nan 8.360 nan 0.000 0.446 61 G N 3.008 111.818 108.800 0.017 0.000 2.317 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 61 G C 0.006 174.919 174.900 0.021 0.000 1.042 61 G CA -0.009 45.102 45.100 0.018 0.000 0.623 61 G HN 0.599 nan 8.290 nan 0.000 0.509 62 D N 0.847 121.258 120.400 0.020 0.000 2.472 62 D HA 0.298 4.938 4.640 0.000 0.000 0.237 62 D C 0.790 177.109 176.300 0.032 0.000 1.141 62 D CA 0.462 54.476 54.000 0.023 0.000 0.875 62 D CB 0.579 41.391 40.800 0.020 0.000 1.192 62 D HN 0.361 nan 8.370 nan 0.000 0.450 63 I N 3.006 123.598 120.570 0.035 0.000 2.307 63 I HA 0.075 4.245 4.170 0.000 0.000 0.287 63 I C 0.277 176.431 176.117 0.060 0.000 1.054 63 I CA -0.775 60.553 61.300 0.048 0.000 1.218 63 I CB 0.911 38.933 38.000 0.037 0.000 1.398 63 I HN 0.052 nan 8.210 nan 0.000 0.475 64 V N 5.208 125.177 119.914 0.090 0.000 2.716 64 V HA 0.572 4.692 4.120 0.000 0.000 0.304 64 V C -0.071 176.135 176.094 0.186 0.000 1.053 64 V CA -0.555 61.815 62.300 0.117 0.000 0.984 64 V CB 1.787 33.675 31.823 0.107 0.000 1.021 64 V HN 0.315 nan 8.190 nan 0.000 0.467 65 V N 5.383 125.387 119.914 0.151 0.000 2.398 65 V HA 0.646 4.766 4.120 0.000 0.000 0.286 65 V C -0.184 176.033 176.094 0.204 0.000 1.026 65 V CA -0.222 62.143 62.300 0.108 0.000 0.868 65 V CB 0.597 32.435 31.823 0.025 0.000 0.982 65 V HN 0.965 nan 8.190 nan 0.000 0.443 66 F N 2.133 122.074 119.950 -0.015 0.000 2.620 66 F HA 0.946 5.473 4.527 0.000 0.000 0.320 66 F C 0.227 176.012 175.800 -0.025 0.000 1.069 66 F CA -1.515 56.477 58.000 -0.013 0.000 0.953 66 F CB 1.359 40.357 39.000 -0.003 0.000 1.322 66 F HN 0.565 nan 8.300 nan 0.000 0.479 67 A N 2.408 125.301 122.820 0.123 0.000 2.520 67 A HA 0.190 4.510 4.320 0.000 0.000 0.245 67 A C 0.327 177.872 177.584 -0.065 0.000 1.072 67 A CA -0.444 51.596 52.037 0.005 0.000 0.761 67 A CB 0.001 19.045 19.000 0.072 0.000 1.004 67 A HN 0.865 nan 8.150 nan 0.000 0.499 68 K N 1.889 122.151 120.400 -0.229 0.000 2.485 68 K HA 0.070 4.390 4.320 0.000 0.000 0.277 68 K C -0.541 175.926 176.600 -0.222 0.000 0.990 68 K CA 0.642 56.690 56.287 -0.398 0.000 0.994 68 K CB -0.139 31.982 32.500 -0.632 0.000 0.906 68 K HN 0.807 nan 8.250 nan 0.000 0.488 69 Y N -1.383 118.945 120.300 0.047 0.000 4.907 69 Y HA -0.274 4.276 4.550 0.000 0.000 0.246 69 Y C 0.780 176.743 175.900 0.105 0.000 0.968 69 Y CA -0.038 58.102 58.100 0.068 0.000 1.961 69 Y CB -1.792 36.690 38.460 0.037 0.000 1.487 69 Y HN 0.769 nan 8.280 nan 0.000 0.575 70 G N 0.565 109.536 108.800 0.284 0.000 2.448 70 G HA2 0.561 4.521 3.960 0.000 0.000 0.285 70 G HA3 0.561 4.521 3.960 0.000 0.000 0.285 70 G C 0.530 175.565 174.900 0.226 0.000 1.176 70 G CA 0.481 45.736 45.100 0.259 0.000 0.852 70 G HN 1.036 nan 8.290 nan 0.000 0.530 71 G N -0.384 108.480 108.800 0.107 0.000 2.698 71 G HA2 0.159 4.119 3.960 0.000 0.000 0.225 71 G HA3 0.159 4.119 3.960 0.000 0.000 0.225 71 G C -0.267 174.661 174.900 0.046 0.000 1.345 71 G CA -0.109 45.007 45.100 0.027 0.000 0.871 71 G HN 1.249 nan 8.290 nan 0.000 0.540 72 T N 1.680 116.245 114.554 0.018 0.000 2.809 72 T HA 0.545 4.895 4.350 0.000 0.000 0.284 72 T C -0.392 174.333 174.700 0.042 0.000 0.992 72 T CA -0.620 61.499 62.100 0.032 0.000 0.957 72 T CB 1.687 70.566 68.868 0.018 0.000 0.942 72 T HN 0.534 nan 8.240 nan 0.000 0.439 73 E N 2.335 122.570 120.200 0.059 0.000 2.259 73 E HA 0.387 4.737 4.350 0.000 0.000 0.281 73 E C -0.631 176.008 176.600 0.065 0.000 1.037 73 E CA -0.439 56.002 56.400 0.068 0.000 0.854 73 E CB 1.720 31.461 29.700 0.069 0.000 1.051 73 E HN 0.402 nan 8.360 nan 0.000 0.409 74 I N 1.637 122.261 120.570 0.090 0.000 2.647 74 I HA 0.222 4.392 4.170 0.000 0.000 0.295 74 I C -0.905 175.297 176.117 0.142 0.000 1.078 74 I CA -0.648 60.711 61.300 0.098 0.000 1.048 74 I CB 2.036 40.089 38.000 0.089 0.000 1.239 74 I HN 0.413 nan 8.210 nan 0.000 0.421 75 E N 7.250 127.517 120.200 0.111 0.000 2.222 75 E HA 0.692 5.042 4.350 0.000 0.000 0.267 75 E C -1.688 174.987 176.600 0.125 0.000 0.884 75 E CA -0.634 55.839 56.400 0.121 0.000 0.764 75 E CB 1.527 31.265 29.700 0.063 0.000 1.169 75 E HN 0.626 nan 8.360 nan 0.000 0.413 76 I N 3.905 124.580 120.570 0.175 0.000 2.534 76 I HA 0.178 4.348 4.170 0.000 0.000 0.286 76 I C -0.899 175.295 176.117 0.129 0.000 1.094 76 I CA -0.609 60.770 61.300 0.132 0.000 1.055 76 I CB 1.864 39.928 38.000 0.108 0.000 1.225 76 I HN 0.650 nan 8.210 nan 0.000 0.435 77 D N 4.856 125.301 120.400 0.075 0.000 2.870 77 D HA -0.188 4.452 4.640 0.000 0.000 0.228 77 D C 1.126 177.457 176.300 0.052 0.000 1.147 77 D CA 1.702 55.736 54.000 0.057 0.000 0.757 77 D CB -0.937 39.899 40.800 0.059 0.000 1.091 77 D HN 1.198 nan 8.370 nan 0.000 0.429 78 G N -1.007 107.821 108.800 0.046 0.000 2.199 78 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 78 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 78 G C 0.055 174.959 174.900 0.006 0.000 0.982 78 G CA 0.465 45.580 45.100 0.024 0.000 0.632 78 G HN 0.373 nan 8.290 nan 0.000 0.529 79 E N 0.994 121.210 120.200 0.027 0.000 2.242 79 E HA 0.536 4.886 4.350 0.000 0.000 0.275 79 E C 0.159 176.655 176.600 -0.175 0.000 1.002 79 E CA -0.319 56.033 56.400 -0.079 0.000 0.841 79 E CB 1.230 30.926 29.700 -0.006 0.000 1.109 79 E HN 0.612 nan 8.360 nan 0.000 0.394 80 E N 1.428 121.392 120.200 -0.394 0.000 2.191 80 E HA 0.461 4.811 4.350 0.000 0.000 0.274 80 E C -0.921 175.267 176.600 -0.687 0.000 0.948 80 E CA -0.556 55.650 56.400 -0.323 0.000 0.802 80 E CB 1.305 30.916 29.700 -0.149 0.000 1.137 80 E HN 0.331 nan 8.360 nan 0.000 0.397 81 Y N -0.379 119.928 120.300 0.012 0.000 2.609 81 Y HA 0.483 5.033 4.550 0.000 0.000 0.342 81 Y C -0.588 175.308 175.900 -0.006 0.000 1.058 81 Y CA -1.045 57.055 58.100 0.001 0.000 1.055 81 Y CB 1.695 40.149 38.460 -0.010 0.000 1.292 81 Y HN 0.171 nan 8.280 nan 0.000 0.476 82 V N 3.215 123.203 119.914 0.124 0.000 2.483 82 V HA 0.407 4.527 4.120 0.000 0.000 0.297 82 V C -0.560 175.503 176.094 -0.051 0.000 1.027 82 V CA -0.808 61.499 62.300 0.011 0.000 0.855 82 V CB 1.590 33.371 31.823 -0.070 0.000 0.995 82 V HN 0.541 nan 8.190 nan 0.000 0.424 83 I N 6.277 126.823 120.570 -0.040 0.000 2.312 83 I HA 0.434 4.604 4.170 0.000 0.000 0.291 83 I C -0.533 175.522 176.117 -0.103 0.000 1.031 83 I CA -0.034 61.229 61.300 -0.061 0.000 1.293 83 I CB 0.843 38.824 38.000 -0.030 0.000 1.403 83 I HN 0.361 nan 8.210 nan 0.000 0.484 84 L N 5.686 126.822 121.223 -0.146 0.000 2.370 84 L HA 0.503 4.843 4.340 0.000 0.000 0.266 84 L C 0.054 176.868 176.870 -0.093 0.000 1.002 84 L CA -0.594 54.152 54.840 -0.158 0.000 0.818 84 L CB 2.313 44.185 42.059 -0.311 0.000 1.325 84 L HN 0.580 nan 8.230 nan 0.000 0.418 85 S N -0.710 114.956 115.700 -0.056 0.000 2.616 85 S HA 0.232 4.702 4.470 0.000 0.000 0.277 85 S C 0.737 175.322 174.600 -0.025 0.000 1.234 85 S CA -0.717 57.464 58.200 -0.033 0.000 1.028 85 S CB 1.918 65.109 63.200 -0.016 0.000 0.988 85 S HN 0.779 nan 8.310 nan 0.000 0.522 86 E N 1.752 121.941 120.200 -0.018 0.000 2.108 86 E HA -0.310 4.040 4.350 0.000 0.000 0.203 86 E C 2.097 178.699 176.600 0.004 0.000 1.022 86 E CA 1.892 58.287 56.400 -0.008 0.000 0.823 86 E CB -0.200 29.497 29.700 -0.005 0.000 0.744 86 E HN 0.797 nan 8.360 nan 0.000 0.456 87 R N -0.095 120.409 120.500 0.007 0.000 2.293 87 R HA -0.121 4.219 4.340 0.000 0.000 0.219 87 R C 0.735 177.053 176.300 0.028 0.000 1.091 87 R CA 1.706 57.816 56.100 0.017 0.000 1.004 87 R CB -0.123 30.186 30.300 0.015 0.000 0.865 87 R HN 0.102 nan 8.270 nan 0.000 0.469 88 D N 0.583 121.001 120.400 0.029 0.000 2.339 88 D HA 0.162 4.802 4.640 0.000 0.000 0.217 88 D C -0.175 176.179 176.300 0.089 0.000 1.050 88 D CA 0.294 54.329 54.000 0.058 0.000 0.856 88 D CB 0.296 41.125 40.800 0.048 0.000 0.922 88 D HN 0.155 nan 8.370 nan 0.000 0.518 89 L N 1.468 122.727 121.223 0.059 0.000 2.268 89 L HA 0.146 4.486 4.340 0.000 0.000 0.289 89 L C 0.699 177.611 176.870 0.071 0.000 1.064 89 L CA -0.548 54.338 54.840 0.077 0.000 0.824 89 L CB 1.112 43.194 42.059 0.038 0.000 1.202 89 L HN -0.088 nan 8.230 nan 0.000 0.433 90 L N 3.217 124.492 121.223 0.087 0.000 2.023 90 L HA 0.129 4.469 4.340 0.000 0.000 0.205 90 L C 0.991 177.886 176.870 0.042 0.000 1.073 90 L CA 1.295 56.168 54.840 0.055 0.000 0.745 90 L CB -0.681 41.406 42.059 0.046 0.000 0.900 90 L HN 0.761 nan 8.230 nan 0.000 0.435 91 A N -2.311 120.538 122.820 0.049 0.000 2.564 91 A HA 0.661 4.981 4.320 0.000 0.000 0.291 91 A C -1.568 176.040 177.584 0.041 0.000 1.102 91 A CA -0.506 51.553 52.037 0.035 0.000 0.660 91 A CB 0.949 19.962 19.000 0.023 0.000 1.283 91 A HN -0.248 nan 8.150 nan 0.000 0.430 92 V N 0.918 120.850 119.914 0.030 0.000 2.459 92 V HA 0.450 4.570 4.120 0.000 0.000 0.295 92 V C -0.537 175.570 176.094 0.022 0.000 1.029 92 V CA -0.333 61.984 62.300 0.029 0.000 0.874 92 V CB 1.358 33.194 31.823 0.023 0.000 0.985 92 V HN 0.644 nan 8.190 nan 0.000 0.438 93 L N 6.525 127.762 121.223 0.023 0.000 2.257 93 L HA 0.601 4.941 4.340 0.000 0.000 0.290 93 L C 0.163 177.041 176.870 0.013 0.000 1.044 93 L CA -0.041 54.808 54.840 0.014 0.000 0.810 93 L CB 0.849 42.915 42.059 0.012 0.000 1.193 93 L HN 0.838 nan 8.230 nan 0.000 0.425 94 Q N 0.000 119.806 119.800 0.010 0.000 2.315 94 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 94 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 94 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481