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 1oqs_1_D DATA FIRST_RESID 1 DATA SEQUENCE NLFQFARMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGGVKXGcX NXXXXXXPKL AIYSYSFQRG NIVcGRXNNG cLRTIcEcDR DATA SEQUENCE VAANcFHQNK NTYNKEYKFL SSXSKcRQRS EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.620 175.510 0.184 0.000 1.280 1 N CA 0.000 53.056 53.050 0.010 0.000 0.885 1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 2 L N -0.593 120.779 121.223 0.249 0.000 2.141 2 L HA 0.063 4.400 4.340 -0.005 0.000 0.209 2 L C 2.027 179.049 176.870 0.254 0.000 1.094 2 L CA 1.255 56.280 54.840 0.309 0.000 0.763 2 L CB -0.460 41.764 42.059 0.275 0.000 0.908 2 L HN 0.537 nan 8.230 nan 0.000 0.437 3 F N 1.007 121.012 119.950 0.091 0.000 2.126 3 F HA -0.304 4.220 4.527 -0.005 0.000 0.299 3 F C 2.565 178.405 175.800 0.066 0.000 1.096 3 F CA 1.751 59.794 58.000 0.072 0.000 1.255 3 F CB -0.017 39.021 39.000 0.063 0.000 0.997 3 F HN 0.091 nan 8.300 nan 0.000 0.479 4 Q N -0.957 119.004 119.800 0.268 0.000 2.123 4 Q HA -0.155 4.182 4.340 -0.005 0.000 0.199 4 Q C 2.127 178.185 176.000 0.097 0.000 0.966 4 Q CA 1.262 57.136 55.803 0.119 0.000 0.845 4 Q CB -0.488 28.148 28.738 -0.170 0.000 0.907 4 Q HN 0.460 nan 8.270 nan 0.000 0.439 5 F N 1.694 121.648 119.950 0.007 0.000 2.171 5 F HA -0.137 4.388 4.527 -0.004 0.000 0.300 5 F C 2.089 177.845 175.800 -0.072 0.000 1.090 5 F CA 1.138 59.133 58.000 -0.008 0.000 1.293 5 F CB -0.747 38.286 39.000 0.055 0.000 1.013 5 F HN 0.011 nan 8.300 nan 0.000 0.486 6 A N 0.761 123.521 122.820 -0.100 0.000 1.902 6 A HA -0.197 4.121 4.320 -0.005 0.000 0.217 6 A C 2.436 179.896 177.584 -0.207 0.000 1.181 6 A CA 1.599 53.453 52.037 -0.305 0.000 0.623 6 A CB -0.720 18.064 19.000 -0.360 0.000 0.818 6 A HN 0.409 nan 8.150 nan 0.000 0.443 7 R N -1.147 119.282 120.500 -0.118 0.000 2.120 7 R HA -0.074 4.263 4.340 -0.005 0.000 0.234 7 R C 2.215 178.645 176.300 0.217 0.000 1.123 7 R CA 1.591 57.703 56.100 0.021 0.000 0.975 7 R CB -0.392 29.982 30.300 0.123 0.000 0.866 7 R HN 0.572 nan 8.270 nan 0.000 0.446 8 M N -0.033 119.679 119.600 0.187 0.000 2.117 8 M HA -0.159 4.319 4.480 -0.005 0.000 0.262 8 M C 2.163 178.606 176.300 0.239 0.000 1.065 8 M CA 1.681 57.141 55.300 0.266 0.000 1.114 8 M CB -0.184 32.483 32.600 0.112 0.000 1.361 8 M HN 0.107 nan 8.290 nan 0.000 0.408 9 I N 0.060 120.658 120.570 0.045 0.000 2.353 9 I HA -0.252 3.915 4.170 -0.005 0.000 0.248 9 I C 2.005 178.113 176.117 -0.016 0.000 1.119 9 I CA 0.783 62.073 61.300 -0.017 0.000 1.417 9 I CB -0.469 37.405 38.000 -0.210 0.000 1.078 9 I HN 0.292 nan 8.210 nan 0.000 0.421 10 N N 1.177 119.834 118.700 -0.072 0.000 2.084 10 N HA -0.121 4.616 4.740 -0.005 0.000 0.190 10 N C 1.958 177.389 175.510 -0.132 0.000 1.030 10 N CA 1.688 54.663 53.050 -0.125 0.000 0.849 10 N CB -0.873 37.502 38.487 -0.187 0.000 1.012 10 N HN 0.385 nan 8.380 nan 0.000 0.423 11 G N 0.326 109.053 108.800 -0.122 0.000 2.462 11 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.220 11 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.220 11 G C 1.815 176.519 174.900 -0.327 0.000 1.121 11 G CA 1.032 45.834 45.100 -0.498 0.000 0.758 11 G HN 0.287 nan 8.290 nan 0.000 0.559 12 K N -0.884 119.545 120.400 0.048 0.000 2.244 12 K HA 0.277 4.595 4.320 -0.005 0.000 0.200 12 K C 1.873 178.435 176.600 -0.063 0.000 1.052 12 K CA 0.344 56.640 56.287 0.015 0.000 0.980 12 K CB -0.013 32.530 32.500 0.072 0.000 0.838 12 K HN 0.202 nan 8.250 nan 0.000 0.481 13 L N -0.892 120.342 121.223 0.018 0.000 2.609 13 L HA 0.419 4.756 4.340 -0.005 0.000 0.230 13 L C 0.678 177.558 176.870 0.017 0.000 1.087 13 L CA 0.540 55.430 54.840 0.084 0.000 0.874 13 L CB 0.893 43.023 42.059 0.119 0.000 1.114 13 L HN 0.305 nan 8.230 nan 0.000 0.488 17 F N -0.033 119.951 119.950 0.057 0.000 2.748 17 F HA -0.285 4.240 4.527 -0.005 0.000 0.370 17 F C 1.783 177.610 175.800 0.045 0.000 0.620 17 F CA 1.227 59.329 58.000 0.171 0.000 1.233 17 F CB -2.289 36.838 39.000 0.212 0.000 1.708 17 F HN 0.506 nan 8.300 nan 0.000 0.298 18 S N -0.248 115.473 115.700 0.036 0.000 2.402 18 S HA -0.106 4.361 4.470 -0.005 0.000 0.229 18 S C 2.058 176.626 174.600 -0.052 0.000 1.021 18 S CA 0.883 59.078 58.200 -0.008 0.000 0.974 18 S CB -0.311 62.895 63.200 0.010 0.000 0.800 18 S HN 0.437 nan 8.310 nan 0.000 0.484 19 V N 1.059 120.815 119.914 -0.262 0.000 2.380 19 V HA -0.209 3.908 4.120 -0.005 0.000 0.251 19 V C 1.505 177.397 176.094 -0.336 0.000 1.063 19 V CA 1.745 63.793 62.300 -0.419 0.000 1.055 19 V CB -0.587 30.770 31.823 -0.777 0.000 0.657 19 V HN 0.748 nan 8.190 nan 0.000 0.455 20 W N -0.208 121.128 121.300 0.060 0.000 2.699 20 W HA -0.002 4.656 4.660 -0.004 0.000 0.249 20 W C 2.026 178.525 176.519 -0.033 0.000 1.280 20 W CA 0.461 57.836 57.345 0.049 0.000 1.345 20 W CB -0.504 28.998 29.460 0.069 0.000 1.128 20 W HN 0.282 nan 8.180 nan 0.000 0.642 21 N N -0.573 118.078 118.700 -0.081 0.000 2.467 21 N HA -0.066 4.671 4.740 -0.005 0.000 0.184 21 N C 0.112 175.261 175.510 -0.602 0.000 1.106 21 N CA 0.842 53.664 53.050 -0.379 0.000 0.892 21 N CB -0.309 37.669 38.487 -0.850 0.000 0.969 21 N HN 0.293 nan 8.380 nan 0.000 0.454 22 Y N -0.290 119.939 120.300 -0.119 0.000 2.660 22 Y HA 0.313 4.860 4.550 -0.004 0.000 0.254 22 Y C 1.640 177.554 175.900 0.024 0.000 1.176 22 Y CA -0.547 57.452 58.100 -0.168 0.000 1.195 22 Y CB 0.347 38.511 38.460 -0.494 0.000 1.190 22 Y HN -0.113 nan 8.280 nan 0.000 0.535 23 I N -0.253 120.448 120.570 0.217 0.000 2.226 23 I HA -0.177 3.990 4.170 -0.005 0.000 0.245 23 I C 0.887 177.249 176.117 0.408 0.000 1.100 23 I CA 1.427 62.946 61.300 0.365 0.000 1.374 23 I CB -0.552 37.718 38.000 0.450 0.000 1.057 23 I HN 0.201 nan 8.210 nan 0.000 0.413 24 S N -0.697 115.167 115.700 0.273 0.000 2.616 24 S HA 0.429 4.896 4.470 -0.005 0.000 0.276 24 S C -1.408 173.245 174.600 0.087 0.000 1.159 24 S CA -0.532 57.825 58.200 0.262 0.000 1.000 24 S CB 0.559 64.003 63.200 0.406 0.000 1.117 24 S HN 0.162 nan 8.310 nan 0.000 0.464 25 Y N 3.985 124.279 120.300 -0.011 0.000 2.436 25 Y HA 0.542 5.090 4.550 -0.005 0.000 0.327 25 Y C 0.327 176.215 175.900 -0.020 0.000 1.138 25 Y CA 0.677 58.721 58.100 -0.093 0.000 1.042 25 Y CB 1.117 39.484 38.460 -0.156 0.000 1.302 25 Y HN 1.540 nan 8.280 nan 0.000 0.439 26 G N 2.502 111.042 108.800 -0.433 0.000 2.578 26 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.275 26 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.275 26 G C 0.607 175.454 174.900 -0.088 0.000 1.271 26 G CA 0.073 44.998 45.100 -0.291 0.000 0.941 26 G HN 1.086 nan 8.290 nan 0.000 0.564 27 c N -1.145 117.438 118.600 -0.028 0.000 2.780 27 c HA 0.481 5.049 4.570 -0.005 0.000 0.267 27 c C 1.761 175.681 174.090 -0.284 0.000 1.266 27 c CA 1.194 57.448 56.329 -0.126 0.000 1.709 27 c CB -1.023 41.433 42.510 -0.090 0.000 1.975 27 c HN 0.503 nan 8.230 nan 0.000 0.582 28 Y N -1.842 118.544 120.300 0.143 0.000 2.494 28 Y HA 0.257 4.804 4.550 -0.005 0.000 0.271 28 Y C 1.403 177.433 175.900 0.217 0.000 1.113 28 Y CA -0.391 57.825 58.100 0.194 0.000 1.240 28 Y CB -0.280 38.338 38.460 0.263 0.000 1.268 28 Y HN 0.043 nan 8.280 nan 0.000 0.510 29 c N 2.260 121.082 118.600 0.370 0.000 2.627 29 c HA 0.542 5.109 4.570 -0.005 0.000 0.404 29 c C 1.416 175.673 174.090 0.279 0.000 1.340 29 c CA 0.480 57.022 56.329 0.355 0.000 1.758 29 c CB -0.875 41.883 42.510 0.414 0.000 2.501 29 c HN 0.893 nan 8.230 nan 0.000 0.588 30 G N 3.409 112.352 108.800 0.238 0.000 2.509 30 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.259 30 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.259 30 G C -0.283 174.684 174.900 0.113 0.000 1.169 30 G CA 0.033 45.262 45.100 0.214 0.000 0.953 30 G HN 0.766 nan 8.290 nan 0.000 0.563 31 W N 3.261 124.653 121.300 0.153 0.000 1.216 31 W HA 0.461 5.119 4.660 -0.004 0.000 0.512 31 W C 1.161 177.727 176.519 0.079 0.000 0.575 31 W CA 0.907 58.325 57.345 0.121 0.000 2.574 31 W CB -0.378 29.160 29.460 0.129 0.000 1.070 31 W HN 0.915 nan 8.180 nan 0.000 0.266 32 G N -0.997 107.875 108.800 0.119 0.000 3.137 32 G HA2 0.591 4.548 3.960 -0.005 0.000 0.196 32 G HA3 0.591 4.548 3.960 -0.005 0.000 0.196 32 G C 0.333 175.179 174.900 -0.090 0.000 1.135 32 G CA -0.211 44.900 45.100 0.017 0.000 0.803 32 G HN 0.484 nan 8.290 nan 0.000 0.619 33 G N -0.822 107.783 108.800 -0.326 0.000 2.188 33 G HA2 0.306 4.263 3.960 -0.005 0.000 0.112 33 G HA3 0.306 4.263 3.960 -0.005 0.000 0.112 33 G C -0.159 174.523 174.900 -0.363 0.000 1.048 33 G CA 0.709 45.593 45.100 -0.360 0.000 0.720 33 G HN 1.226 nan 8.290 nan 0.000 0.487 34 Q N -0.841 118.626 119.800 -0.554 0.000 2.534 34 Q HA 0.709 5.046 4.340 -0.005 0.000 0.290 34 Q C 0.511 176.428 176.000 -0.138 0.000 0.991 34 Q CA -0.113 55.580 55.803 -0.184 0.000 0.783 34 Q CB 1.939 30.638 28.738 -0.064 0.000 1.470 34 Q HN 1.942 nan 8.270 nan 0.000 0.406 35 G N 0.565 109.422 108.800 0.096 0.000 2.568 35 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.222 35 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.222 35 G C -0.848 174.175 174.900 0.204 0.000 1.321 35 G CA -0.291 44.870 45.100 0.101 0.000 0.893 35 G HN 0.820 nan 8.290 nan 0.000 0.569 36 T N 3.693 118.303 114.554 0.093 0.000 2.795 36 T HA 0.605 4.952 4.350 -0.005 0.000 0.282 36 T C -2.344 172.378 174.700 0.036 0.000 0.980 36 T CA -0.527 61.584 62.100 0.019 0.000 1.012 36 T CB 1.705 70.546 68.868 -0.044 0.000 0.936 36 T HN 0.519 nan 8.240 nan 0.000 0.457 37 P HA 0.069 nan 4.420 nan 0.000 0.262 37 P C 0.652 177.912 177.300 -0.067 0.000 1.182 37 P CA -0.187 62.906 63.100 -0.012 0.000 0.761 37 P CB 0.561 32.140 31.700 -0.202 0.000 0.795 38 K N 1.855 122.185 120.400 -0.117 0.000 2.305 38 K HA 0.022 4.339 4.320 -0.005 0.000 0.199 38 K C 0.596 177.132 176.600 -0.107 0.000 1.047 38 K CA 1.145 57.274 56.287 -0.263 0.000 0.976 38 K CB -0.289 31.715 32.500 -0.827 0.000 0.765 38 K HN 0.674 nan 8.250 nan 0.000 0.474 39 D N -3.110 117.298 120.400 0.013 0.000 2.879 39 D HA 0.148 4.785 4.640 -0.005 0.000 0.346 39 D C 0.369 176.750 176.300 0.136 0.000 1.390 39 D CA -0.063 54.006 54.000 0.116 0.000 0.838 39 D CB 0.021 40.969 40.800 0.247 0.000 1.416 39 D HN -0.183 nan 8.370 nan 0.000 0.493 40 A N -0.344 122.564 122.820 0.147 0.000 1.930 40 A HA -0.026 4.291 4.320 -0.005 0.000 0.217 40 A C 1.929 179.625 177.584 0.187 0.000 1.175 40 A CA 2.462 54.580 52.037 0.134 0.000 0.627 40 A CB -1.127 17.941 19.000 0.113 0.000 0.815 40 A HN 0.589 nan 8.150 nan 0.000 0.443 41 T N -0.309 114.387 114.554 0.237 0.000 2.737 41 T HA -0.131 4.217 4.350 -0.005 0.000 0.265 41 T C 1.736 176.645 174.700 0.349 0.000 1.038 41 T CA 1.651 63.920 62.100 0.281 0.000 1.144 41 T CB -0.364 68.547 68.868 0.071 0.000 0.866 41 T HN 0.547 nan 8.240 nan 0.000 0.434 42 D N 0.606 121.230 120.400 0.373 0.000 2.178 42 D HA -0.061 4.576 4.640 -0.005 0.000 0.201 42 D C 2.252 178.724 176.300 0.287 0.000 0.980 42 D CA 0.781 55.008 54.000 0.380 0.000 0.842 42 D CB -0.137 40.833 40.800 0.283 0.000 0.948 42 D HN 0.255 nan 8.370 nan 0.000 0.472 43 R N -0.468 120.146 120.500 0.190 0.000 2.096 43 R HA -0.095 4.242 4.340 -0.005 0.000 0.235 43 R C 2.240 178.645 176.300 0.176 0.000 1.127 43 R CA 1.604 57.786 56.100 0.136 0.000 0.968 43 R CB -0.431 29.905 30.300 0.060 0.000 0.861 43 R HN 0.235 nan 8.270 nan 0.000 0.440 44 c N -0.416 118.290 118.600 0.177 0.000 2.411 44 c HA -0.126 4.441 4.570 -0.005 0.000 0.279 44 c C 2.775 176.924 174.090 0.098 0.000 1.288 44 c CA 0.349 56.717 56.329 0.064 0.000 1.764 44 c CB -1.187 41.273 42.510 -0.084 0.000 1.974 44 c HN 0.668 nan 8.230 nan 0.000 0.498 45 c N -0.477 118.291 118.600 0.280 0.000 2.486 45 c HA 0.005 4.573 4.570 -0.005 0.000 0.279 45 c C 2.415 176.655 174.090 0.250 0.000 1.302 45 c CA 0.292 56.811 56.329 0.317 0.000 1.720 45 c CB -1.563 41.214 42.510 0.445 0.000 2.030 45 c HN 0.632 nan 8.230 nan 0.000 0.490 46 F N 2.134 122.098 119.950 0.023 0.000 2.120 46 F HA -0.180 4.345 4.527 -0.004 0.000 0.300 46 F C 2.178 177.890 175.800 -0.147 0.000 1.095 46 F CA 1.795 59.641 58.000 -0.257 0.000 1.249 46 F CB -0.397 38.333 39.000 -0.451 0.000 0.995 46 F HN 0.045 nan 8.300 nan 0.000 0.480 47 V N -0.184 119.733 119.914 0.004 0.000 2.548 47 V HA -0.284 3.833 4.120 -0.005 0.000 0.249 47 V C 2.523 178.518 176.094 -0.164 0.000 1.055 47 V CA 2.128 64.365 62.300 -0.104 0.000 1.065 47 V CB -0.993 30.823 31.823 -0.012 0.000 0.681 47 V HN 0.510 nan 8.190 nan 0.000 0.462 48 H N 0.144 119.086 119.070 -0.215 0.000 2.389 48 H HA -0.143 4.411 4.556 -0.004 0.000 0.299 48 H C 2.011 177.143 175.328 -0.326 0.000 1.081 48 H CA 1.704 57.567 56.048 -0.309 0.000 1.345 48 H CB 0.174 29.741 29.762 -0.324 0.000 1.393 48 H HN 0.397 nan 8.280 nan 0.000 0.520 49 D N 0.190 120.474 120.400 -0.193 0.000 2.117 49 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 49 D C 2.520 178.671 176.300 -0.248 0.000 0.987 49 D CA 1.018 54.903 54.000 -0.192 0.000 0.829 49 D CB -0.672 40.091 40.800 -0.062 0.000 0.961 49 D HN 0.367 nan 8.370 nan 0.000 0.460 50 c N 0.463 118.836 118.600 -0.378 0.000 2.413 50 c HA -0.176 4.391 4.570 -0.005 0.000 0.276 50 c C 3.053 177.017 174.090 -0.210 0.000 1.248 50 c CA 0.249 56.383 56.329 -0.325 0.000 1.742 50 c CB -1.075 41.197 42.510 -0.395 0.000 2.017 50 c HN 0.487 nan 8.230 nan 0.000 0.481 51 c N -0.411 118.052 118.600 -0.230 0.000 2.432 51 c HA -0.132 4.435 4.570 -0.005 0.000 0.277 51 c C 2.659 176.693 174.090 -0.093 0.000 1.249 51 c CA 1.024 57.243 56.329 -0.184 0.000 1.725 51 c CB -1.494 40.870 42.510 -0.243 0.000 2.028 51 c HN 0.649 nan 8.230 nan 0.000 0.477 52 Y N 1.338 121.423 120.300 -0.358 0.000 2.242 52 Y HA 0.058 4.606 4.550 -0.004 0.000 0.291 52 Y C 2.683 178.474 175.900 -0.181 0.000 1.137 52 Y CA 1.259 59.189 58.100 -0.284 0.000 1.181 52 Y CB -1.433 36.859 38.460 -0.280 0.000 0.989 52 Y HN 0.426 nan 8.280 nan 0.000 0.527 53 G N -0.713 108.082 108.800 -0.008 0.000 2.450 53 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.220 53 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.220 53 G C 2.021 176.886 174.900 -0.057 0.000 1.130 53 G CA 0.976 46.050 45.100 -0.043 0.000 0.760 53 G HN 0.521 nan 8.290 nan 0.000 0.557 54 G N -0.213 108.545 108.800 -0.070 0.000 2.511 54 G HA2 0.129 4.086 3.960 -0.005 0.000 0.217 54 G HA3 0.129 4.086 3.960 -0.005 0.000 0.217 54 G C 0.614 175.472 174.900 -0.070 0.000 1.133 54 G CA 0.225 45.283 45.100 -0.069 0.000 0.792 54 G HN 0.295 nan 8.290 nan 0.000 0.539 55 V N 2.377 122.241 119.914 -0.082 0.000 2.450 55 V HA 0.170 4.287 4.120 -0.005 0.000 0.281 55 V C 0.164 176.207 176.094 -0.085 0.000 1.019 55 V CA 0.196 62.436 62.300 -0.100 0.000 1.062 55 V CB 0.600 32.328 31.823 -0.159 0.000 0.979 55 V HN 0.176 nan 8.190 nan 0.000 0.477 69 K N 0.972 121.332 120.400 -0.066 0.000 2.097 69 K HA 0.119 4.437 4.320 -0.005 0.000 0.205 69 K C 1.405 178.030 176.600 0.042 0.000 1.050 69 K CA 1.492 57.815 56.287 0.060 0.000 0.938 69 K CB -0.393 32.151 32.500 0.073 0.000 0.718 69 K HN 0.269 nan 8.250 nan 0.000 0.442 70 L N -0.283 120.937 121.223 -0.004 0.000 2.731 70 L HA 0.406 4.744 4.340 -0.005 0.000 0.240 70 L C 0.282 177.133 176.870 -0.032 0.000 1.120 70 L CA -0.275 54.561 54.840 -0.007 0.000 0.913 70 L CB 0.333 42.387 42.059 -0.008 0.000 1.213 70 L HN 0.053 nan 8.230 nan 0.000 0.515 71 A N 1.189 123.982 122.820 -0.045 0.000 2.409 71 A HA 0.502 4.820 4.320 -0.005 0.000 0.262 71 A C -0.146 177.390 177.584 -0.080 0.000 1.113 71 A CA -0.177 51.834 52.037 -0.044 0.000 0.790 71 A CB -0.084 18.898 19.000 -0.030 0.000 1.046 71 A HN 0.177 nan 8.150 nan 0.000 0.496 72 I N 3.782 124.303 120.570 -0.081 0.000 2.312 72 I HA 0.310 4.477 4.170 -0.005 0.000 0.291 72 I C -0.177 175.888 176.117 -0.086 0.000 1.031 72 I CA -0.327 60.884 61.300 -0.148 0.000 1.293 72 I CB 0.365 38.306 38.000 -0.099 0.000 1.403 72 I HN 0.773 nan 8.210 nan 0.000 0.484 73 Y N 3.994 124.335 120.300 0.070 0.000 2.618 73 Y HA 0.739 5.286 4.550 -0.005 0.000 0.326 73 Y C 0.205 176.191 175.900 0.144 0.000 1.168 73 Y CA -1.919 56.224 58.100 0.071 0.000 1.269 73 Y CB 0.405 38.884 38.460 0.032 0.000 1.388 73 Y HN 0.448 nan 8.280 nan 0.000 0.528 74 S N 1.018 116.980 115.700 0.438 0.000 2.454 74 S HA 0.746 5.213 4.470 -0.005 0.000 0.306 74 S C -1.347 173.503 174.600 0.416 0.000 1.100 74 S CA -0.410 57.991 58.200 0.335 0.000 1.087 74 S CB 0.331 63.622 63.200 0.152 0.000 1.019 74 S HN 1.040 nan 8.310 nan 0.000 0.480 75 Y N 0.329 120.732 120.300 0.172 0.000 2.670 75 Y HA 0.834 5.381 4.550 -0.005 0.000 0.334 75 Y C -0.756 175.178 175.900 0.056 0.000 1.185 75 Y CA -0.610 57.541 58.100 0.085 0.000 1.053 75 Y CB 0.818 39.347 38.460 0.115 0.000 1.298 75 Y HN 0.970 nan 8.280 nan 0.000 0.459 76 S N 0.409 116.001 115.700 -0.180 0.000 2.705 76 S HA 0.763 5.230 4.470 -0.005 0.000 0.280 76 S C -1.989 172.547 174.600 -0.108 0.000 1.174 76 S CA -0.863 57.205 58.200 -0.220 0.000 0.823 76 S CB 1.726 64.866 63.200 -0.101 0.000 1.162 76 S HN 0.606 nan 8.310 nan 0.000 0.487 77 F N 1.342 121.274 119.950 -0.029 0.000 2.458 77 F HA 0.602 5.127 4.527 -0.004 0.000 0.336 77 F C 0.114 175.909 175.800 -0.008 0.000 1.114 77 F CA -0.190 57.818 58.000 0.013 0.000 0.987 77 F CB 2.013 41.021 39.000 0.013 0.000 1.130 77 F HN 0.414 nan 8.300 nan 0.000 0.458 78 Q N 3.921 123.814 119.800 0.155 0.000 2.292 78 Q HA 0.371 4.708 4.340 -0.005 0.000 0.270 78 Q C -0.035 176.022 176.000 0.096 0.000 1.024 78 Q CA -0.744 55.113 55.803 0.090 0.000 0.768 78 Q CB 2.314 31.075 28.738 0.038 0.000 1.250 78 Q HN 0.641 nan 8.270 nan 0.000 0.447 79 R N 0.954 121.501 120.500 0.079 0.000 3.641 79 R HA -0.248 4.089 4.340 -0.005 0.000 0.286 79 R C 0.583 176.936 176.300 0.087 0.000 1.153 79 R CA 0.932 57.071 56.100 0.065 0.000 0.775 79 R CB -1.851 28.476 30.300 0.045 0.000 1.215 79 R HN 1.178 nan 8.270 nan 0.000 0.474 80 G N -0.080 108.800 108.800 0.133 0.000 2.148 80 G HA2 -0.389 3.569 3.960 -0.005 0.000 0.254 80 G HA3 -0.389 3.569 3.960 -0.005 0.000 0.254 80 G C -0.134 174.932 174.900 0.276 0.000 0.981 80 G CA 0.707 45.901 45.100 0.155 0.000 0.670 80 G HN 0.735 nan 8.290 nan 0.000 0.528 81 N N -0.778 118.071 118.700 0.248 0.000 2.269 81 N HA 0.642 5.379 4.740 -0.005 0.000 0.304 81 N C 0.106 175.544 175.510 -0.119 0.000 1.072 81 N CA -1.149 51.959 53.050 0.097 0.000 0.802 81 N CB 1.267 39.774 38.487 0.034 0.000 1.348 81 N HN 0.145 nan 8.380 nan 0.000 0.484 82 I N 2.090 122.461 120.570 -0.332 0.000 2.588 82 I HA 0.183 4.350 4.170 -0.005 0.000 0.283 82 I C -0.485 175.483 176.117 -0.248 0.000 1.119 82 I CA -0.327 60.652 61.300 -0.534 0.000 1.419 82 I CB 0.949 38.656 38.000 -0.487 0.000 1.394 82 I HN 0.292 nan 8.210 nan 0.000 0.562 83 V N 5.749 125.554 119.914 -0.181 0.000 2.532 83 V HA 0.194 4.311 4.120 -0.005 0.000 0.294 83 V C -0.404 175.673 176.094 -0.029 0.000 1.036 83 V CA -0.731 61.516 62.300 -0.087 0.000 0.876 83 V CB 1.424 33.212 31.823 -0.057 0.000 1.012 83 V HN 0.826 nan 8.190 nan 0.000 0.432 84 c N 4.186 122.758 118.600 -0.047 0.000 2.593 84 c HA 0.617 5.184 4.570 -0.005 0.000 0.409 84 c C 1.611 175.699 174.090 -0.003 0.000 1.304 84 c CA 0.548 56.864 56.329 -0.021 0.000 2.007 84 c CB 0.321 42.760 42.510 -0.117 0.000 2.614 84 c HN 1.093 nan 8.230 nan 0.000 0.585 85 G N 3.092 111.914 108.800 0.037 0.000 2.873 85 G HA2 0.455 4.412 3.960 -0.005 0.000 0.170 85 G HA3 0.455 4.412 3.960 -0.005 0.000 0.170 85 G C 0.087 174.993 174.900 0.010 0.000 1.608 85 G CA -0.426 44.686 45.100 0.021 0.000 1.084 85 G HN 0.859 nan 8.290 nan 0.000 0.563 89 N N 0.199 118.901 118.700 0.004 0.000 2.483 89 N HA 0.420 5.157 4.740 -0.005 0.000 0.269 89 N C 1.541 177.043 175.510 -0.014 0.000 1.209 89 N CA 0.786 53.832 53.050 -0.007 0.000 0.969 89 N CB 0.356 38.840 38.487 -0.005 0.000 1.173 89 N HN 0.758 nan 8.380 nan 0.000 0.475 90 G N 0.727 109.514 108.800 -0.022 0.000 2.678 90 G HA2 -0.452 3.505 3.960 -0.005 0.000 0.362 90 G HA3 -0.452 3.505 3.960 -0.005 0.000 0.362 90 G C 1.534 176.411 174.900 -0.038 0.000 1.169 90 G CA 1.878 46.961 45.100 -0.029 0.000 0.933 90 G HN 0.915 nan 8.290 nan 0.000 0.587 91 c N 0.411 118.988 118.600 -0.039 0.000 2.432 91 c HA 0.366 4.933 4.570 -0.005 0.000 0.280 91 c C 2.950 177.010 174.090 -0.050 0.000 1.353 91 c CA 1.299 57.595 56.329 -0.054 0.000 1.766 91 c CB -1.627 40.847 42.510 -0.061 0.000 1.924 91 c HN 0.518 nan 8.230 nan 0.000 0.509 92 L N 0.668 121.881 121.223 -0.017 0.000 2.141 92 L HA -0.069 4.268 4.340 -0.005 0.000 0.209 92 L C 3.248 180.102 176.870 -0.026 0.000 1.094 92 L CA 1.561 56.418 54.840 0.027 0.000 0.763 92 L CB -0.868 41.236 42.059 0.075 0.000 0.908 92 L HN 0.392 nan 8.230 nan 0.000 0.437 93 R N 0.199 120.670 120.500 -0.047 0.000 2.070 93 R HA -0.147 4.191 4.340 -0.005 0.000 0.233 93 R C 2.238 178.464 176.300 -0.125 0.000 1.137 93 R CA 2.116 58.166 56.100 -0.083 0.000 0.945 93 R CB -0.326 29.938 30.300 -0.060 0.000 0.845 93 R HN 0.243 nan 8.270 nan 0.000 0.430 94 T N 1.520 116.011 114.554 -0.105 0.000 2.684 94 T HA -0.152 4.195 4.350 -0.005 0.000 0.267 94 T C 1.921 176.531 174.700 -0.149 0.000 1.036 94 T CA 1.740 63.770 62.100 -0.118 0.000 1.148 94 T CB -0.207 68.600 68.868 -0.101 0.000 0.863 94 T HN 0.207 nan 8.240 nan 0.000 0.436 95 I N 0.570 121.051 120.570 -0.148 0.000 2.179 95 I HA -0.206 3.961 4.170 -0.005 0.000 0.242 95 I C 2.893 178.841 176.117 -0.282 0.000 1.088 95 I CA 0.861 62.074 61.300 -0.145 0.000 1.357 95 I CB -0.400 37.544 38.000 -0.093 0.000 1.051 95 I HN 0.390 nan 8.210 nan 0.000 0.409 96 c N 0.961 119.235 118.600 -0.543 0.000 2.413 96 c HA -0.212 4.356 4.570 -0.005 0.000 0.276 96 c C 2.862 176.611 174.090 -0.568 0.000 1.236 96 c CA 1.793 57.478 56.329 -1.073 0.000 1.735 96 c CB -0.801 41.109 42.510 -1.000 0.000 2.031 96 c HN 0.549 nan 8.230 nan 0.000 0.474 97 E N -0.227 119.760 120.200 -0.354 0.000 2.106 97 E HA -0.147 4.200 4.350 -0.005 0.000 0.192 97 E C 2.097 178.559 176.600 -0.231 0.000 0.984 97 E CA 2.014 58.263 56.400 -0.253 0.000 0.806 97 E CB -0.503 29.089 29.700 -0.180 0.000 0.750 97 E HN 0.763 nan 8.360 nan 0.000 0.458 98 c N 0.957 119.429 118.600 -0.213 0.000 2.429 98 c HA -0.096 4.471 4.570 -0.005 0.000 0.277 98 c C 2.131 176.090 174.090 -0.218 0.000 1.262 98 c CA 0.785 56.991 56.329 -0.205 0.000 1.733 98 c CB -0.944 41.426 42.510 -0.232 0.000 2.010 98 c HN 0.496 nan 8.230 nan 0.000 0.483 99 D N 0.267 120.470 120.400 -0.330 0.000 2.097 99 D HA -0.120 4.517 4.640 -0.005 0.000 0.195 99 D C 2.288 178.351 176.300 -0.396 0.000 0.989 99 D CA 1.040 54.629 54.000 -0.686 0.000 0.827 99 D CB -0.501 39.981 40.800 -0.530 0.000 0.966 99 D HN 0.481 nan 8.370 nan 0.000 0.456 100 R N 0.673 120.987 120.500 -0.311 0.000 2.080 100 R HA -0.132 4.206 4.340 -0.005 0.000 0.236 100 R C 2.121 178.306 176.300 -0.191 0.000 1.137 100 R CA 1.349 57.311 56.100 -0.230 0.000 0.943 100 R CB -0.471 29.690 30.300 -0.232 0.000 0.846 100 R HN 0.013 nan 8.270 nan 0.000 0.431 101 V N 1.181 120.978 119.914 -0.195 0.000 2.332 101 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 101 V C 2.516 178.479 176.094 -0.218 0.000 1.055 101 V CA 2.057 64.255 62.300 -0.170 0.000 1.038 101 V CB -0.824 30.912 31.823 -0.146 0.000 0.651 101 V HN 0.620 nan 8.190 nan 0.000 0.450 102 A N -0.286 122.362 122.820 -0.288 0.000 1.898 102 A HA -0.017 4.300 4.320 -0.005 0.000 0.216 102 A C 2.422 179.588 177.584 -0.696 0.000 1.181 102 A CA 1.835 53.567 52.037 -0.509 0.000 0.620 102 A CB -0.726 17.938 19.000 -0.560 0.000 0.819 102 A HN 0.559 nan 8.150 nan 0.000 0.442 103 A N 0.493 123.144 122.820 -0.282 0.000 1.902 103 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 103 A C 1.910 179.443 177.584 -0.084 0.000 1.181 103 A CA 1.836 53.809 52.037 -0.106 0.000 0.623 103 A CB -0.666 18.379 19.000 0.074 0.000 0.818 103 A HN 0.528 nan 8.150 nan 0.000 0.443 104 N N -0.311 118.331 118.700 -0.095 0.000 2.104 104 N HA -0.169 4.569 4.740 -0.005 0.000 0.190 104 N C 1.778 177.301 175.510 0.021 0.000 1.024 104 N CA 1.533 54.575 53.050 -0.014 0.000 0.853 104 N CB -1.077 37.392 38.487 -0.031 0.000 1.008 104 N HN 0.598 nan 8.380 nan 0.000 0.424 105 c N 0.234 118.768 118.600 -0.109 0.000 2.440 105 c HA -0.012 4.555 4.570 -0.005 0.000 0.278 105 c C 2.452 176.565 174.090 0.039 0.000 1.295 105 c CA 0.161 56.443 56.329 -0.079 0.000 1.738 105 c CB -1.520 40.889 42.510 -0.169 0.000 1.987 105 c HN 0.238 nan 8.230 nan 0.000 0.492 106 F N 0.462 120.403 119.950 -0.014 0.000 2.134 106 F HA -0.060 4.464 4.527 -0.004 0.000 0.299 106 F C 2.537 178.395 175.800 0.097 0.000 1.097 106 F CA 1.856 59.845 58.000 -0.019 0.000 1.264 106 F CB -1.583 37.246 39.000 -0.284 0.000 1.001 106 F HN 0.488 nan 8.300 nan 0.000 0.479 107 H N 0.318 119.499 119.070 0.185 0.000 2.357 107 H HA -0.168 4.385 4.556 -0.005 0.000 0.301 107 H C 2.262 177.649 175.328 0.099 0.000 1.082 107 H CA 1.673 57.796 56.048 0.125 0.000 1.342 107 H CB -0.187 29.630 29.762 0.092 0.000 1.389 107 H HN 0.377 nan 8.280 nan 0.000 0.511 108 Q N 0.430 120.270 119.800 0.067 0.000 2.112 108 Q HA -0.146 4.191 4.340 -0.005 0.000 0.206 108 Q C 1.086 177.084 176.000 -0.002 0.000 0.987 108 Q CA 1.781 57.572 55.803 -0.021 0.000 0.858 108 Q CB 0.058 28.820 28.738 0.041 0.000 0.905 108 Q HN 0.503 nan 8.270 nan 0.000 0.420 109 N N 0.440 119.191 118.700 0.085 0.000 2.268 109 N HA -0.013 4.724 4.740 -0.005 0.000 0.204 109 N C 0.967 176.560 175.510 0.137 0.000 1.124 109 N CA 0.491 53.609 53.050 0.114 0.000 0.838 109 N CB 0.268 38.848 38.487 0.154 0.000 0.994 109 N HN 0.418 nan 8.380 nan 0.000 0.489 110 K N 0.714 121.181 120.400 0.112 0.000 2.160 110 K HA -0.104 4.213 4.320 -0.005 0.000 0.206 110 K C 1.005 177.666 176.600 0.103 0.000 1.047 110 K CA 1.249 57.606 56.287 0.116 0.000 0.930 110 K CB -0.098 32.438 32.500 0.061 0.000 0.720 110 K HN -0.076 nan 8.250 nan 0.000 0.450 111 N N 0.839 119.578 118.700 0.064 0.000 2.459 111 N HA -0.078 4.659 4.740 -0.005 0.000 0.181 111 N C 1.194 176.754 175.510 0.084 0.000 1.046 111 N CA 1.679 54.764 53.050 0.057 0.000 0.904 111 N CB 0.057 38.559 38.487 0.025 0.000 0.964 111 N HN 0.636 nan 8.380 nan 0.000 0.444 112 T N -3.870 110.752 114.554 0.113 0.000 3.054 112 T HA 0.070 4.417 4.350 -0.005 0.000 0.255 112 T C 0.460 175.265 174.700 0.175 0.000 1.035 112 T CA -0.591 61.582 62.100 0.121 0.000 0.941 112 T CB -0.578 68.357 68.868 0.112 0.000 1.026 112 T HN 0.067 nan 8.240 nan 0.000 0.533 113 Y N 3.480 123.819 120.300 0.065 0.000 2.810 113 Y HA 0.290 4.837 4.550 -0.005 0.000 0.332 113 Y C 0.104 176.067 175.900 0.105 0.000 1.243 113 Y CA -0.314 57.828 58.100 0.070 0.000 1.537 113 Y CB 0.227 38.651 38.460 -0.061 0.000 1.265 113 Y HN 0.234 nan 8.280 nan 0.000 0.572 114 N N 5.428 124.115 118.700 -0.022 0.000 2.442 114 N HA 0.176 4.913 4.740 -0.005 0.000 0.274 114 N C 0.076 175.468 175.510 -0.197 0.000 1.002 114 N CA -0.563 52.412 53.050 -0.125 0.000 0.910 114 N CB 1.309 39.564 38.487 -0.386 0.000 1.244 114 N HN 0.745 nan 8.380 nan 0.000 0.492 115 K N 1.584 121.980 120.400 -0.008 0.000 2.281 115 K HA -0.099 4.218 4.320 -0.005 0.000 0.203 115 K C 0.658 177.184 176.600 -0.123 0.000 1.046 115 K CA 1.178 57.481 56.287 0.028 0.000 0.938 115 K CB 0.294 32.838 32.500 0.074 0.000 0.737 115 K HN 0.650 nan 8.250 nan 0.000 0.458 116 E N -0.629 119.428 120.200 -0.239 0.000 2.274 116 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 116 E C 0.781 177.232 176.600 -0.249 0.000 0.996 116 E CA 0.624 56.881 56.400 -0.239 0.000 0.840 116 E CB 0.147 29.677 29.700 -0.284 0.000 0.772 116 E HN 0.325 nan 8.360 nan 0.000 0.491 117 Y N 1.147 121.209 120.300 -0.396 0.000 2.490 117 Y HA 0.114 4.662 4.550 -0.005 0.000 0.281 117 Y C 0.316 175.816 175.900 -0.666 0.000 1.174 117 Y CA -0.118 57.607 58.100 -0.624 0.000 1.295 117 Y CB -0.216 37.587 38.460 -1.095 0.000 1.062 117 Y HN -0.209 nan 8.280 nan 0.000 0.522 118 K N 0.282 120.468 120.400 -0.358 0.000 2.326 118 K HA 0.110 4.428 4.320 -0.005 0.000 0.275 118 K C -0.450 175.992 176.600 -0.263 0.000 1.018 118 K CA -0.228 55.786 56.287 -0.454 0.000 0.962 118 K CB 0.129 32.246 32.500 -0.639 0.000 0.953 118 K HN 0.007 nan 8.250 nan 0.000 0.475 119 F N -0.295 119.672 119.950 0.028 0.000 3.071 119 F HA -0.244 4.280 4.527 -0.005 0.000 0.295 119 F C -0.126 175.679 175.800 0.009 0.000 0.919 119 F CA 0.018 58.036 58.000 0.030 0.000 1.050 119 F CB -2.097 36.915 39.000 0.021 0.000 1.040 119 F HN 0.427 nan 8.300 nan 0.000 0.692 120 L N 0.183 121.469 121.223 0.105 0.000 2.452 120 L HA 0.377 4.715 4.340 -0.005 0.000 0.267 120 L C 1.112 178.021 176.870 0.065 0.000 1.188 120 L CA -0.043 54.831 54.840 0.057 0.000 0.821 120 L CB 0.929 42.979 42.059 -0.015 0.000 1.102 120 L HN 0.395 nan 8.230 nan 0.000 0.470 121 S N 0.355 116.081 115.700 0.043 0.000 2.610 121 S HA 0.330 4.797 4.470 -0.005 0.000 0.273 121 S C 0.222 174.833 174.600 0.019 0.000 1.274 121 S CA -0.726 57.496 58.200 0.037 0.000 1.023 121 S CB 1.529 64.746 63.200 0.029 0.000 0.962 121 S HN 0.720 nan 8.310 nan 0.000 0.523 125 K N 0.461 120.855 120.400 -0.010 0.000 2.459 125 K HA 0.331 4.648 4.320 -0.005 0.000 0.193 125 K C -0.181 176.396 176.600 -0.038 0.000 1.030 125 K CA 0.749 57.023 56.287 -0.022 0.000 1.026 125 K CB 0.124 32.609 32.500 -0.024 0.000 0.809 125 K HN 0.451 nan 8.250 nan 0.000 0.504 126 c N 0.901 119.480 118.600 -0.035 0.000 2.624 126 c HA 0.323 4.890 4.570 -0.005 0.000 0.263 126 c C 0.905 174.982 174.090 -0.021 0.000 1.587 126 c CA -0.681 55.623 56.329 -0.043 0.000 1.718 126 c CB -0.931 41.534 42.510 -0.076 0.000 3.050 126 c HN 0.309 nan 8.230 nan 0.000 0.517 127 R N 0.257 120.751 120.500 -0.010 0.000 2.427 127 R HA 0.109 4.446 4.340 -0.005 0.000 0.262 127 R C 0.309 176.613 176.300 0.007 0.000 0.943 127 R CA -0.068 56.033 56.100 0.001 0.000 1.081 127 R CB 0.200 30.502 30.300 0.002 0.000 1.166 127 R HN 0.606 nan 8.270 nan 0.000 0.534 128 Q N 0.659 120.463 119.800 0.006 0.000 2.535 128 Q HA 0.052 4.389 4.340 -0.005 0.000 0.228 128 Q C -0.008 176.008 176.000 0.027 0.000 1.062 128 Q CA -0.171 55.639 55.803 0.011 0.000 0.967 128 Q CB 0.351 29.092 28.738 0.004 0.000 1.273 128 Q HN -0.040 nan 8.270 nan 0.000 0.554 129 R N 0.223 120.739 120.500 0.026 0.000 2.522 129 R HA 0.103 4.440 4.340 -0.005 0.000 0.284 129 R C -0.872 175.466 176.300 0.063 0.000 1.032 129 R CA 0.407 56.530 56.100 0.038 0.000 1.049 129 R CB 0.318 30.634 30.300 0.027 0.000 0.956 129 R HN 0.588 nan 8.270 nan 0.000 0.422 130 S N 3.548 119.307 115.700 0.097 0.000 2.510 130 S HA 0.007 4.474 4.470 -0.005 0.000 0.279 130 S C -0.174 174.516 174.600 0.149 0.000 1.284 130 S CA -0.564 57.739 58.200 0.172 0.000 1.059 130 S CB 0.830 64.169 63.200 0.232 0.000 0.901 130 S HN 0.693 nan 8.310 nan 0.000 0.491 131 E N 2.520 122.782 120.200 0.102 0.000 2.415 131 E HA -0.023 4.324 4.350 -0.005 0.000 0.262 131 E C -0.344 176.411 176.600 0.259 0.000 1.038 131 E CA -0.011 56.408 56.400 0.032 0.000 0.921 131 E CB 0.458 29.947 29.700 -0.352 0.000 0.950 131 E HN 0.551 nan 8.360 nan 0.000 0.438 132 Q N 2.280 122.202 119.800 0.204 0.000 2.214 132 Q HA 0.297 4.634 4.340 -0.005 0.000 0.251 132 Q C -0.301 175.837 176.000 0.230 0.000 0.936 132 Q CA -1.060 54.860 55.803 0.195 0.000 0.894 132 Q CB 1.659 30.454 28.738 0.095 0.000 1.252 132 Q HN 0.577 nan 8.270 nan 0.000 0.448 133 c N 0.000 118.649 118.600 0.082 0.000 2.653 133 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 133 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 133 c CB 0.000 42.427 42.510 -0.138 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568