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 3knj_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 3.328 123.258 119.914 0.027 0.000 2.493 2 V HA 0.274 4.394 4.120 0.000 0.000 0.292 2 V C -0.071 176.020 176.094 -0.004 0.000 1.016 2 V CA 0.682 62.986 62.300 0.006 0.000 1.097 2 V CB -0.114 31.726 31.823 0.027 0.000 0.947 2 V HN 0.815 nan 8.190 nan 0.000 0.479 3 K N 6.295 126.676 120.400 -0.033 0.000 2.280 3 K HA 0.649 4.969 4.320 0.000 0.000 0.234 3 K C -0.918 175.640 176.600 -0.069 0.000 1.028 3 K CA -0.927 55.342 56.287 -0.030 0.000 0.882 3 K CB 2.355 34.843 32.500 -0.020 0.000 1.194 3 K HN 0.611 nan 8.250 nan 0.000 0.458 4 I N 2.682 123.223 120.570 -0.047 0.000 2.439 4 I HA 0.341 4.511 4.170 0.000 0.000 0.285 4 I C 0.191 176.281 176.117 -0.046 0.000 1.021 4 I CA -0.514 60.746 61.300 -0.066 0.000 1.091 4 I CB 1.400 39.381 38.000 -0.032 0.000 1.242 4 I HN 0.657 nan 8.210 nan 0.000 0.439 5 R N 4.693 125.158 120.500 -0.057 0.000 3.380 5 R HA 0.577 4.917 4.340 0.000 0.000 0.260 5 R C -2.012 174.276 176.300 -0.020 0.000 1.074 5 R CA -0.751 55.328 56.100 -0.036 0.000 0.924 5 R CB 0.887 31.174 30.300 -0.023 0.000 1.514 5 R HN 0.240 nan 8.270 nan 0.000 0.417 6 L N 0.533 121.769 121.223 0.022 0.000 2.344 6 L HA 0.716 5.056 4.340 0.000 0.000 0.272 6 L C -0.376 176.546 176.870 0.087 0.000 1.035 6 L CA -0.300 54.611 54.840 0.118 0.000 0.807 6 L CB 1.607 43.797 42.059 0.219 0.000 1.237 6 L HN 0.870 nan 8.230 nan 0.000 0.442 7 A N 2.662 125.516 122.820 0.056 0.000 2.855 7 A HA 0.481 4.801 4.320 0.000 0.000 0.313 7 A C -0.002 177.306 177.584 -0.459 0.000 1.173 7 A CA -0.668 51.265 52.037 -0.174 0.000 0.753 7 A CB 0.229 19.108 19.000 -0.203 0.000 1.200 7 A HN 0.662 nan 8.150 nan 0.000 0.442 8 R N 0.595 120.866 120.500 -0.381 0.000 2.705 8 R HA 0.242 4.582 4.340 0.000 0.000 0.264 8 R C -0.723 175.125 176.300 -0.753 0.000 0.988 8 R CA 1.469 57.237 56.100 -0.553 0.000 1.103 8 R CB 0.117 30.142 30.300 -0.459 0.000 0.950 8 R HN 0.537 nan 8.270 nan 0.000 0.427 9 F N 0.002 119.875 119.950 -0.128 0.000 3.918 9 F HA 0.492 5.019 4.527 0.000 0.000 0.324 9 F C 1.077 176.840 175.800 -0.063 0.000 1.247 9 F CA 0.272 58.237 58.000 -0.057 0.000 0.926 9 F CB -0.188 38.800 39.000 -0.019 0.000 1.731 9 F HN 0.787 nan 8.300 nan 0.000 0.512 10 G N 0.538 109.458 108.800 0.200 0.000 2.601 10 G HA2 -0.076 3.884 3.960 0.000 0.000 0.252 10 G HA3 -0.076 3.884 3.960 0.000 0.000 0.252 10 G C -0.065 174.859 174.900 0.040 0.000 1.294 10 G CA -0.083 45.059 45.100 0.070 0.000 0.912 10 G HN 1.002 nan 8.290 nan 0.000 0.574 11 S N -0.078 115.640 115.700 0.030 0.000 3.339 11 S HA 0.694 5.164 4.470 0.000 0.000 0.221 11 S C 0.255 174.849 174.600 -0.010 0.000 1.059 11 S CA 0.256 58.460 58.200 0.007 0.000 1.365 11 S CB 0.857 64.062 63.200 0.008 0.000 1.065 11 S HN 0.894 nan 8.310 nan 0.000 0.618 12 K N 0.444 120.821 120.400 -0.038 0.000 2.207 12 K HA 0.261 4.581 4.320 0.000 0.000 0.255 12 K C -0.911 175.676 176.600 -0.022 0.000 0.941 12 K CA -0.254 55.963 56.287 -0.117 0.000 0.825 12 K CB 0.303 32.650 32.500 -0.255 0.000 1.119 12 K HN 0.684 nan 8.250 nan 0.000 0.430 13 H N 0.363 119.442 119.070 0.015 0.000 2.958 13 H HA -0.199 4.357 4.556 -0.000 0.000 0.274 13 H C -0.842 174.503 175.328 0.029 0.000 1.184 13 H CA 1.128 57.188 56.048 0.020 0.000 1.143 13 H CB -1.443 28.329 29.762 0.017 0.000 1.297 13 H HN 0.638 nan 8.280 nan 0.000 0.356 14 N N 0.259 119.045 118.700 0.144 0.000 2.711 14 N HA 0.240 4.980 4.740 0.000 0.000 0.263 14 N C -2.782 172.811 175.510 0.139 0.000 1.667 14 N CA -1.452 51.679 53.050 0.135 0.000 0.785 14 N CB 0.996 39.563 38.487 0.133 0.000 1.231 14 N HN -0.041 nan 8.380 nan 0.000 0.503 15 P HA 0.069 nan 4.420 nan 0.000 0.270 15 P C -0.841 176.472 177.300 0.022 0.000 1.216 15 P CA 0.721 63.813 63.100 -0.013 0.000 0.788 15 P CB 0.311 32.081 31.700 0.117 0.000 0.883 16 H N -1.422 117.576 119.070 -0.120 0.000 5.962 16 H HA 0.155 4.711 4.556 0.000 0.000 0.861 16 H C -1.018 174.388 175.328 0.130 0.000 1.962 16 H CA -0.315 55.769 56.048 0.061 0.000 1.443 16 H CB -1.024 28.777 29.762 0.065 0.000 4.408 16 H HN 0.244 nan 8.280 nan 0.000 0.691 17 Y N 0.637 121.106 120.300 0.283 0.000 2.397 17 Y HA 0.220 4.770 4.550 -0.000 0.000 0.335 17 Y C 1.023 177.162 175.900 0.398 0.000 1.213 17 Y CA -0.143 58.145 58.100 0.314 0.000 1.391 17 Y CB 0.568 39.214 38.460 0.310 0.000 1.293 17 Y HN 0.351 nan 8.280 nan 0.000 0.557 18 R N 3.993 124.791 120.500 0.496 0.000 2.352 18 R HA 0.330 4.670 4.340 0.000 0.000 0.304 18 R C -1.102 175.324 176.300 0.210 0.000 1.104 18 R CA -0.695 55.651 56.100 0.409 0.000 0.991 18 R CB 0.096 30.707 30.300 0.520 0.000 1.140 18 R HN 0.617 nan 8.270 nan 0.000 0.540 19 I N 3.801 124.469 120.570 0.162 0.000 3.075 19 I HA -0.116 4.054 4.170 0.000 0.000 0.320 19 I C 0.512 176.598 176.117 -0.053 0.000 1.211 19 I CA 0.907 62.229 61.300 0.036 0.000 1.463 19 I CB 0.094 38.094 38.000 0.000 0.000 1.308 19 I HN 0.415 nan 8.210 nan 0.000 0.553 20 V N 6.775 126.619 119.914 -0.117 0.000 3.258 20 V HA 0.536 4.656 4.120 0.000 0.000 0.299 20 V C -1.447 174.523 176.094 -0.207 0.000 1.376 20 V CA -0.712 61.443 62.300 -0.242 0.000 1.063 20 V CB 2.713 34.237 31.823 -0.499 0.000 1.103 20 V HN 0.466 nan 8.190 nan 0.000 0.451 21 V N 3.510 123.268 119.914 -0.260 0.000 2.380 21 V HA 0.855 4.975 4.120 0.000 0.000 0.286 21 V C -0.335 175.600 176.094 -0.266 0.000 1.015 21 V CA 0.905 63.012 62.300 -0.321 0.000 0.834 21 V CB 1.281 32.725 31.823 -0.632 0.000 1.009 21 V HN 1.257 nan 8.190 nan 0.000 0.428 22 T N 3.543 118.003 114.554 -0.156 0.000 2.778 22 T HA 0.369 4.719 4.350 0.000 0.000 0.293 22 T C -1.466 173.197 174.700 -0.061 0.000 1.144 22 T CA -0.528 61.528 62.100 -0.074 0.000 1.010 22 T CB 1.923 70.814 68.868 0.038 0.000 1.325 22 T HN 0.701 nan 8.240 nan 0.000 0.515 23 D N 0.764 121.148 120.400 -0.026 0.000 2.308 23 D HA 0.425 5.065 4.640 0.000 0.000 0.251 23 D C 1.332 177.630 176.300 -0.003 0.000 1.127 23 D CA 0.249 54.242 54.000 -0.012 0.000 0.876 23 D CB 1.730 42.531 40.800 0.002 0.000 1.176 23 D HN 0.688 nan 8.370 nan 0.000 0.446 24 A N 5.606 128.425 122.820 -0.002 0.000 1.927 24 A HA -0.251 4.069 4.320 0.000 0.000 0.220 24 A C 2.000 179.587 177.584 0.005 0.000 1.185 24 A CA 1.345 53.383 52.037 0.001 0.000 0.639 24 A CB -0.335 18.666 19.000 0.002 0.000 0.820 24 A HN 0.746 nan 8.150 nan 0.000 0.451 25 R N -0.480 120.024 120.500 0.007 0.000 2.249 25 R HA -0.066 4.274 4.340 0.000 0.000 0.230 25 R C 0.239 176.544 176.300 0.008 0.000 1.121 25 R CA 0.541 56.646 56.100 0.008 0.000 0.997 25 R CB -0.250 30.055 30.300 0.009 0.000 0.867 25 R HN 0.467 nan 8.270 nan 0.000 0.465 26 R N 2.618 123.124 120.500 0.010 0.000 2.390 26 R HA 0.083 4.423 4.340 0.000 0.000 0.291 26 R C 0.214 176.522 176.300 0.013 0.000 1.070 26 R CA -0.247 55.861 56.100 0.014 0.000 1.014 26 R CB 0.759 31.072 30.300 0.022 0.000 1.007 26 R HN 0.140 nan 8.270 nan 0.000 0.466 27 K N 2.280 122.687 120.400 0.012 0.000 2.455 27 K HA -0.132 4.188 4.320 0.000 0.000 0.269 27 K C 0.978 177.582 176.600 0.007 0.000 0.972 27 K CA -0.073 56.218 56.287 0.007 0.000 0.938 27 K CB 0.762 33.264 32.500 0.005 0.000 0.931 27 K HN 0.566 nan 8.250 nan 0.000 0.507 28 R N 1.161 121.658 120.500 -0.004 0.000 2.127 28 R HA -0.197 4.143 4.340 0.000 0.000 0.228 28 R C 0.760 177.040 176.300 -0.032 0.000 1.125 28 R CA 2.370 58.461 56.100 -0.016 0.000 0.904 28 R CB -0.425 29.861 30.300 -0.024 0.000 0.831 28 R HN 0.719 nan 8.270 nan 0.000 0.431 29 D N 0.485 120.847 120.400 -0.063 0.000 2.348 29 D HA 0.112 4.752 4.640 0.000 0.000 0.248 29 D C 0.395 176.704 176.300 0.014 0.000 1.142 29 D CA 0.764 54.707 54.000 -0.095 0.000 0.904 29 D CB -0.026 40.686 40.800 -0.146 0.000 0.901 29 D HN 0.481 nan 8.370 nan 0.000 0.523 30 G N 0.050 108.874 108.800 0.041 0.000 2.479 30 G HA2 0.002 3.962 3.960 0.000 0.000 0.275 30 G HA3 0.002 3.962 3.960 0.000 0.000 0.275 30 G C 0.551 175.515 174.900 0.107 0.000 1.421 30 G CA -0.522 44.612 45.100 0.057 0.000 1.059 30 G HN 0.137 nan 8.290 nan 0.000 0.535 31 K N -1.363 119.058 120.400 0.034 0.000 2.284 31 K HA 0.368 4.688 4.320 0.000 0.000 0.243 31 K C -0.887 175.763 176.600 0.084 0.000 1.075 31 K CA -0.073 56.172 56.287 -0.070 0.000 0.868 31 K CB 0.168 32.618 32.500 -0.084 0.000 1.157 31 K HN 0.667 nan 8.250 nan 0.000 0.512 32 Y N -2.286 118.013 120.300 -0.000 0.000 2.452 32 Y HA 0.181 4.731 4.550 -0.000 0.000 0.323 32 Y C 0.259 176.130 175.900 -0.048 0.000 1.244 32 Y CA -1.357 56.724 58.100 -0.032 0.000 1.158 32 Y CB -0.079 38.371 38.460 -0.017 0.000 1.332 32 Y HN 0.283 nan 8.280 nan 0.000 0.456 33 I N 1.197 121.825 120.570 0.096 0.000 2.044 33 I HA -0.180 3.990 4.170 0.000 0.000 0.234 33 I C 0.874 177.065 176.117 0.124 0.000 1.031 33 I CA 1.828 63.137 61.300 0.015 0.000 1.305 33 I CB -0.614 37.244 38.000 -0.237 0.000 1.026 33 I HN 0.893 nan 8.210 nan 0.000 0.392 34 E N 0.121 120.354 120.200 0.054 0.000 2.356 34 E HA 0.313 4.663 4.350 0.000 0.000 0.275 34 E C -0.725 175.915 176.600 0.067 0.000 0.904 34 E CA -0.738 55.758 56.400 0.160 0.000 0.757 34 E CB 2.363 32.205 29.700 0.236 0.000 1.232 34 E HN 0.119 nan 8.360 nan 0.000 0.442 35 K N 4.012 124.491 120.400 0.131 0.000 2.144 35 K HA 0.354 4.674 4.320 0.000 0.000 0.270 35 K C 0.431 177.060 176.600 0.049 0.000 1.005 35 K CA -0.285 56.002 56.287 -0.000 0.000 0.932 35 K CB 0.626 33.178 32.500 0.085 0.000 1.021 35 K HN 0.623 nan 8.250 nan 0.000 0.462 36 I N -0.485 120.096 120.570 0.020 0.000 4.050 36 I HA 0.449 4.619 4.170 0.000 0.000 0.328 36 I C -0.013 176.112 176.117 0.014 0.000 1.439 36 I CA -0.479 60.847 61.300 0.043 0.000 1.099 36 I CB 0.788 38.818 38.000 0.050 0.000 1.469 36 I HN 0.761 nan 8.210 nan 0.000 0.572 37 G N 1.750 110.569 108.800 0.031 0.000 2.347 37 G HA2 0.199 4.159 3.960 0.000 0.000 0.321 37 G HA3 0.199 4.159 3.960 0.000 0.000 0.321 37 G C -1.590 173.363 174.900 0.088 0.000 1.412 37 G CA -0.388 44.704 45.100 -0.014 0.000 0.990 37 G HN 0.453 nan 8.290 nan 0.000 0.637 38 Y N -1.366 118.983 120.300 0.083 0.000 2.686 38 Y HA 0.929 5.479 4.550 -0.000 0.000 0.330 38 Y C -0.695 175.365 175.900 0.266 0.000 1.082 38 Y CA -2.242 55.957 58.100 0.164 0.000 1.158 38 Y CB 1.703 40.250 38.460 0.144 0.000 1.333 38 Y HN 1.272 nan 8.280 nan 0.000 0.519 39 Y N 0.531 121.096 120.300 0.442 0.000 2.480 39 Y HA 0.411 4.961 4.550 -0.000 0.000 0.329 39 Y C -2.288 173.816 175.900 0.341 0.000 1.127 39 Y CA -1.735 56.558 58.100 0.321 0.000 1.037 39 Y CB 1.995 40.582 38.460 0.211 0.000 1.320 39 Y HN 0.827 nan 8.280 nan 0.000 0.446 40 D N 7.857 128.031 120.400 -0.377 0.000 2.389 40 D HA 0.399 5.039 4.640 0.000 0.000 0.256 40 D C -2.296 173.525 176.300 -0.799 0.000 1.239 40 D CA -2.421 51.219 54.000 -0.599 0.000 0.925 40 D CB 2.012 42.622 40.800 -0.317 0.000 1.145 40 D HN 0.330 nan 8.370 nan 0.000 0.542 41 P HA -0.072 nan 4.420 nan 0.000 0.236 41 P C 0.600 177.770 177.300 -0.217 0.000 1.172 41 P CA 0.436 63.232 63.100 -0.506 0.000 0.759 41 P CB 0.357 31.971 31.700 -0.142 0.000 0.843 42 R N -0.284 120.072 120.500 -0.240 0.000 2.316 42 R HA 0.128 4.468 4.340 0.000 0.000 0.201 42 R C 0.334 176.516 176.300 -0.196 0.000 0.888 42 R CA -0.155 55.844 56.100 -0.167 0.000 1.041 42 R CB -0.053 30.175 30.300 -0.121 0.000 1.115 42 R HN -0.034 nan 8.270 nan 0.000 0.559 43 K N 0.978 121.273 120.400 -0.175 0.000 3.150 43 K HA -0.123 4.197 4.320 0.000 0.000 0.267 43 K C 0.343 176.905 176.600 -0.063 0.000 1.028 43 K CA 1.190 57.382 56.287 -0.158 0.000 0.753 43 K CB -2.460 29.524 32.500 -0.860 0.000 1.288 43 K HN 0.452 nan 8.250 nan 0.000 0.473 44 T N -2.637 111.924 114.554 0.012 0.000 3.509 44 T HA 0.152 4.502 4.350 0.000 0.000 0.250 44 T C 0.323 175.083 174.700 0.099 0.000 1.076 44 T CA 0.439 62.563 62.100 0.040 0.000 0.966 44 T CB 0.132 69.033 68.868 0.055 0.000 1.046 44 T HN 0.414 nan 8.240 nan 0.000 0.591 45 T N 0.304 114.952 114.554 0.156 0.000 3.289 45 T HA 0.347 4.697 4.350 0.000 0.000 0.370 45 T C -2.894 171.990 174.700 0.306 0.000 1.546 45 T CA -0.938 61.276 62.100 0.191 0.000 1.144 45 T CB 1.571 70.554 68.868 0.191 0.000 1.379 45 T HN -0.239 nan 8.240 nan 0.000 0.478 46 P HA 0.071 nan 4.420 nan 0.000 0.231 46 P C 0.113 177.600 177.300 0.312 0.000 1.154 46 P CA 0.880 64.161 63.100 0.302 0.000 0.762 46 P CB 0.093 31.898 31.700 0.175 0.000 0.790 47 D N -1.886 118.688 120.400 0.290 0.000 2.696 47 D HA 0.024 4.664 4.640 0.000 0.000 0.269 47 D C 1.215 177.643 176.300 0.214 0.000 1.319 47 D CA -0.220 53.881 54.000 0.168 0.000 0.826 47 D CB -0.216 40.704 40.800 0.200 0.000 1.086 47 D HN 0.350 nan 8.370 nan 0.000 0.481 48 W N 0.787 122.189 121.300 0.170 0.000 2.424 48 W HA -0.018 4.642 4.660 0.000 0.000 0.264 48 W C 0.106 176.750 176.519 0.209 0.000 1.229 48 W CA 0.266 57.712 57.345 0.169 0.000 1.208 48 W CB -0.467 29.028 29.460 0.058 0.000 1.127 48 W HN 0.001 nan 8.180 nan 0.000 0.588 49 L N 0.908 121.840 121.223 -0.485 0.000 2.620 49 L HA 0.440 4.780 4.340 0.000 0.000 0.261 49 L C -0.910 175.559 176.870 -0.668 0.000 0.978 49 L CA -1.167 53.378 54.840 -0.491 0.000 0.897 49 L CB 1.229 43.031 42.059 -0.428 0.000 1.207 49 L HN -0.204 nan 8.230 nan 0.000 0.425 50 K N 4.342 124.150 120.400 -0.987 0.000 2.213 50 K HA 0.676 4.996 4.320 0.000 0.000 0.270 50 K C -1.681 174.645 176.600 -0.457 0.000 1.002 50 K CA -0.430 55.433 56.287 -0.706 0.000 0.868 50 K CB 1.618 33.649 32.500 -0.782 0.000 1.093 50 K HN 0.500 nan 8.250 nan 0.000 0.454 51 V N 3.898 123.646 119.914 -0.277 0.000 2.407 51 V HA 0.062 4.182 4.120 0.000 0.000 0.291 51 V C -0.364 175.662 176.094 -0.113 0.000 1.018 51 V CA -0.967 61.228 62.300 -0.176 0.000 0.842 51 V CB 1.440 33.167 31.823 -0.160 0.000 0.996 51 V HN 0.720 nan 8.190 nan 0.000 0.426 52 D N 4.264 124.624 120.400 -0.068 0.000 2.551 52 D HA 0.127 4.767 4.640 0.000 0.000 0.223 52 D C 1.344 177.625 176.300 -0.032 0.000 1.144 52 D CA -0.095 53.885 54.000 -0.034 0.000 1.025 52 D CB 0.709 41.512 40.800 0.004 0.000 1.085 52 D HN 0.350 nan 8.370 nan 0.000 0.506 53 V N 1.510 121.389 119.914 -0.057 0.000 2.311 53 V HA -0.332 3.788 4.120 0.000 0.000 0.256 53 V C 2.211 178.276 176.094 -0.049 0.000 1.077 53 V CA 1.670 63.928 62.300 -0.071 0.000 1.067 53 V CB -0.707 31.069 31.823 -0.078 0.000 0.659 53 V HN 0.399 nan 8.190 nan 0.000 0.451 54 E N 0.457 120.640 120.200 -0.028 0.000 2.012 54 E HA -0.242 4.108 4.350 0.000 0.000 0.211 54 E C 2.457 179.068 176.600 0.019 0.000 1.029 54 E CA 1.870 58.263 56.400 -0.011 0.000 0.867 54 E CB -0.441 29.255 29.700 -0.006 0.000 0.790 54 E HN 0.484 nan 8.360 nan 0.000 0.482 55 R N 0.255 120.783 120.500 0.046 0.000 2.113 55 R HA -0.159 4.181 4.340 0.000 0.000 0.244 55 R C 2.282 178.690 176.300 0.179 0.000 1.142 55 R CA 1.406 57.572 56.100 0.110 0.000 0.953 55 R CB -1.461 28.934 30.300 0.158 0.000 0.860 55 R HN 0.311 nan 8.270 nan 0.000 0.438 56 A N 1.740 124.636 122.820 0.128 0.000 2.009 56 A HA -0.244 4.076 4.320 0.000 0.000 0.222 56 A C 2.174 179.796 177.584 0.064 0.000 1.175 56 A CA 1.654 53.753 52.037 0.103 0.000 0.651 56 A CB -0.323 18.667 19.000 -0.016 0.000 0.815 56 A HN 0.171 nan 8.150 nan 0.000 0.459 57 R N -1.719 118.790 120.500 0.015 0.000 2.082 57 R HA -0.142 4.198 4.340 0.000 0.000 0.228 57 R C 2.027 178.325 176.300 -0.004 0.000 1.140 57 R CA 1.641 57.724 56.100 -0.029 0.000 0.920 57 R CB -1.492 28.786 30.300 -0.037 0.000 0.828 57 R HN 0.657 nan 8.270 nan 0.000 0.430 58 Y N 0.704 120.954 120.300 -0.083 0.000 1.938 58 Y HA -0.326 4.224 4.550 0.000 0.000 0.253 58 Y C 2.072 177.905 175.900 -0.112 0.000 1.163 58 Y CA 2.011 60.009 58.100 -0.171 0.000 1.086 58 Y CB -0.942 37.309 38.460 -0.349 0.000 0.928 58 Y HN 0.134 nan 8.280 nan 0.000 0.493 59 W N 0.386 121.816 121.300 0.217 0.000 2.547 59 W HA -0.202 4.458 4.660 0.000 0.000 0.262 59 W C 1.741 178.249 176.519 -0.019 0.000 1.213 59 W CA 0.558 57.980 57.345 0.130 0.000 1.191 59 W CB -0.230 29.319 29.460 0.148 0.000 1.142 59 W HN 0.225 nan 8.180 nan 0.000 0.611 60 L N -1.289 119.988 121.223 0.091 0.000 2.433 60 L HA -0.060 4.280 4.340 0.000 0.000 0.200 60 L C 2.505 179.345 176.870 -0.050 0.000 1.059 60 L CA 0.870 55.734 54.840 0.041 0.000 0.835 60 L CB -0.977 41.093 42.059 0.018 0.000 1.076 60 L HN -0.168 nan 8.230 nan 0.000 0.481 61 S N 0.517 116.116 115.700 -0.169 0.000 2.465 61 S HA -0.114 4.356 4.470 0.000 0.000 0.241 61 S C 1.443 175.907 174.600 -0.227 0.000 1.000 61 S CA 1.138 59.211 58.200 -0.212 0.000 0.964 61 S CB -0.721 62.295 63.200 -0.307 0.000 0.763 61 S HN 0.364 nan 8.310 nan 0.000 0.512 62 V N -1.855 117.908 119.914 -0.252 0.000 3.444 62 V HA 0.649 4.769 4.120 0.000 0.000 0.308 62 V C 0.834 176.938 176.094 0.018 0.000 1.371 62 V CA -0.472 61.747 62.300 -0.135 0.000 1.141 62 V CB -1.191 30.549 31.823 -0.138 0.000 1.037 62 V HN 0.651 nan 8.190 nan 0.000 0.433 63 G N 0.310 109.122 108.800 0.020 0.000 3.413 63 G HA2 0.332 4.292 3.960 0.000 0.000 0.556 63 G HA3 0.332 4.292 3.960 0.000 0.000 0.556 63 G C -0.018 174.941 174.900 0.098 0.000 0.870 63 G CA -0.007 45.126 45.100 0.054 0.000 0.729 63 G HN 2.110 nan 8.290 nan 0.000 0.428 64 A N 3.433 126.309 122.820 0.094 0.000 3.346 64 A HA 0.538 4.858 4.320 0.000 0.000 0.222 64 A C 0.399 178.023 177.584 0.066 0.000 1.138 64 A CA -0.078 52.013 52.037 0.089 0.000 1.074 64 A CB 0.260 19.340 19.000 0.133 0.000 1.347 64 A HN 1.120 nan 8.150 nan 0.000 0.751 65 Q N 0.406 120.240 119.800 0.055 0.000 2.398 65 Q HA 0.090 4.430 4.340 0.000 0.000 0.329 65 Q C -2.558 173.465 176.000 0.038 0.000 1.079 65 Q CA 0.095 55.927 55.803 0.050 0.000 1.041 65 Q CB -0.253 28.504 28.738 0.032 0.000 1.084 65 Q HN 0.413 nan 8.270 nan 0.000 0.386 66 P HA 0.246 nan 4.420 nan 0.000 0.286 66 P C -0.615 176.691 177.300 0.010 0.000 1.292 66 P CA -0.638 62.478 63.100 0.026 0.000 0.842 66 P CB 0.742 32.468 31.700 0.043 0.000 1.207 67 T N 0.036 114.586 114.554 -0.007 0.000 2.855 67 T HA -0.016 4.334 4.350 0.000 0.000 0.322 67 T C 0.773 175.458 174.700 -0.024 0.000 1.088 67 T CA 0.296 62.384 62.100 -0.019 0.000 1.104 67 T CB -0.104 68.745 68.868 -0.032 0.000 0.996 67 T HN 0.360 nan 8.240 nan 0.000 0.549 68 D N 0.435 120.815 120.400 -0.032 0.000 2.350 68 D HA -0.035 4.605 4.640 0.000 0.000 0.216 68 D C 2.134 178.402 176.300 -0.053 0.000 0.968 68 D CA 0.926 54.901 54.000 -0.043 0.000 0.894 68 D CB -0.081 40.694 40.800 -0.042 0.000 0.909 68 D HN 0.702 nan 8.370 nan 0.000 0.520 69 T N -1.190 113.327 114.554 -0.061 0.000 2.988 69 T HA 0.166 4.516 4.350 0.000 0.000 0.240 69 T C 1.988 176.622 174.700 -0.110 0.000 1.014 69 T CA 1.119 63.164 62.100 -0.090 0.000 1.155 69 T CB -0.101 68.702 68.868 -0.109 0.000 0.872 69 T HN -0.015 nan 8.240 nan 0.000 0.440 70 A N 3.598 126.362 122.820 -0.093 0.000 1.859 70 A HA -0.207 4.113 4.320 0.000 0.000 0.218 70 A C 2.457 180.012 177.584 -0.048 0.000 1.209 70 A CA 2.788 54.771 52.037 -0.089 0.000 0.639 70 A CB -1.053 17.917 19.000 -0.049 0.000 0.835 70 A HN 0.810 nan 8.150 nan 0.000 0.450 71 R N -0.451 120.055 120.500 0.010 0.000 2.113 71 R HA -0.245 4.095 4.340 0.000 0.000 0.244 71 R C 2.330 178.685 176.300 0.092 0.000 1.142 71 R CA 1.758 57.923 56.100 0.108 0.000 0.953 71 R CB -0.776 29.581 30.300 0.095 0.000 0.860 71 R HN 0.572 nan 8.270 nan 0.000 0.438 72 R N 1.327 121.824 120.500 -0.004 0.000 2.136 72 R HA -0.160 4.180 4.340 0.000 0.000 0.242 72 R C 2.427 178.721 176.300 -0.010 0.000 1.131 72 R CA 2.305 58.394 56.100 -0.017 0.000 0.937 72 R CB -0.515 29.752 30.300 -0.054 0.000 0.863 72 R HN 0.388 nan 8.270 nan 0.000 0.435 73 L N 0.900 122.070 121.223 -0.089 0.000 2.351 73 L HA -0.209 4.131 4.340 0.000 0.000 0.220 73 L C 2.348 179.174 176.870 -0.073 0.000 1.127 73 L CA 0.807 55.565 54.840 -0.136 0.000 0.786 73 L CB -0.342 41.524 42.059 -0.323 0.000 0.914 73 L HN 0.340 nan 8.230 nan 0.000 0.443 74 L N -1.024 120.201 121.223 0.003 0.000 2.062 74 L HA -0.112 4.228 4.340 0.000 0.000 0.202 74 L C 2.797 179.719 176.870 0.086 0.000 1.079 74 L CA 0.853 55.705 54.840 0.020 0.000 0.755 74 L CB -0.537 41.560 42.059 0.064 0.000 0.913 74 L HN 0.111 nan 8.230 nan 0.000 0.445 75 R N 0.547 121.230 120.500 0.305 0.000 2.162 75 R HA -0.281 4.059 4.340 0.000 0.000 0.245 75 R C 1.525 177.910 176.300 0.141 0.000 1.129 75 R CA 1.900 58.219 56.100 0.364 0.000 0.940 75 R CB -0.411 30.025 30.300 0.227 0.000 0.875 75 R HN 0.343 nan 8.270 nan 0.000 0.437 76 Q N -0.361 119.486 119.800 0.078 0.000 3.025 76 Q HA 0.110 4.450 4.340 0.000 0.000 0.251 76 Q C -0.893 175.103 176.000 -0.006 0.000 1.348 76 Q CA 0.584 56.413 55.803 0.043 0.000 0.906 76 Q CB 0.088 28.859 28.738 0.054 0.000 1.764 76 Q HN 0.474 nan 8.270 nan 0.000 0.535 77 A N 1.492 124.307 122.820 -0.008 0.000 2.359 77 A HA 0.281 4.601 4.320 0.000 0.000 0.221 77 A C 0.672 178.232 177.584 -0.041 0.000 2.850 77 A CA 0.001 52.006 52.037 -0.053 0.000 1.649 77 A CB -0.656 18.290 19.000 -0.089 0.000 0.269 77 A HN 0.860 nan 8.150 nan 0.000 0.616 78 G N -0.336 108.460 108.800 -0.005 0.000 2.390 78 G HA2 -0.157 3.803 3.960 0.000 0.000 0.299 78 G HA3 -0.157 3.803 3.960 0.000 0.000 0.299 78 G C 0.859 175.736 174.900 -0.038 0.000 1.002 78 G CA 0.989 46.087 45.100 -0.002 0.000 0.979 78 G HN 1.202 nan 8.290 nan 0.000 0.513 79 V N -0.329 119.544 119.914 -0.069 0.000 2.300 79 V HA 0.074 4.194 4.120 0.000 0.000 0.233 79 V C 2.314 178.272 176.094 -0.227 0.000 1.052 79 V CA 1.966 64.124 62.300 -0.236 0.000 1.026 79 V CB -0.979 30.559 31.823 -0.474 0.000 0.661 79 V HN 0.329 nan 8.190 nan 0.000 0.470 80 F N 0.707 120.650 119.950 -0.013 0.000 2.481 80 F HA -0.061 4.466 4.527 0.000 0.000 0.297 80 F C 1.466 177.260 175.800 -0.010 0.000 1.095 80 F CA 0.655 58.649 58.000 -0.011 0.000 1.465 80 F CB -0.591 38.402 39.000 -0.012 0.000 1.098 80 F HN 0.008 nan 8.300 nan 0.000 0.585 81 R N 2.058 122.629 120.500 0.118 0.000 2.489 81 R HA -0.027 4.313 4.340 0.000 0.000 0.287 81 R C 1.407 177.732 176.300 0.041 0.000 1.053 81 R CA 0.063 56.207 56.100 0.072 0.000 1.036 81 R CB 0.527 30.854 30.300 0.045 0.000 0.966 81 R HN 0.272 nan 8.270 nan 0.000 0.432 82 Q N 3.010 122.833 119.800 0.039 0.000 2.548 82 Q HA 0.051 4.391 4.340 0.000 0.000 0.230 82 Q C -0.071 175.937 176.000 0.015 0.000 0.899 82 Q CA 0.260 56.077 55.803 0.024 0.000 0.936 82 Q CB 0.401 29.157 28.738 0.029 0.000 1.114 82 Q HN 0.768 nan 8.270 nan 0.000 0.606 83 E N 0.515 120.725 120.200 0.016 0.000 3.968 83 E HA -0.151 4.199 4.350 0.000 0.000 0.170 83 E C 0.248 176.853 176.600 0.009 0.000 1.077 83 E CA 1.821 58.227 56.400 0.011 0.000 2.595 83 E CB -1.866 27.838 29.700 0.007 0.000 1.641 83 E HN 0.654 nan 8.360 nan 0.000 0.542 84 A N 0.000 122.825 122.820 0.008 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486