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 1akj_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.066 176.000 0.110 0.000 1.003 2 Q CA 0.000 55.854 55.803 0.086 0.000 1.022 2 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 3 R N 2.743 123.342 120.500 0.163 0.000 2.522 3 R HA 0.370 4.710 4.340 0.000 0.000 0.290 3 R C -0.293 176.133 176.300 0.210 0.000 1.216 3 R CA 0.065 56.275 56.100 0.183 0.000 1.250 3 R CB 0.597 31.019 30.300 0.204 0.000 1.143 3 R HN 0.438 nan 8.270 nan 0.000 0.553 4 T N 0.010 114.644 114.554 0.134 0.000 2.899 4 T HA 0.302 4.652 4.350 0.000 0.000 0.295 4 T C -1.973 172.737 174.700 0.017 0.000 1.033 4 T CA -1.675 60.462 62.100 0.061 0.000 1.084 4 T CB 1.258 70.160 68.868 0.056 0.000 0.979 4 T HN 0.230 nan 8.240 nan 0.000 0.532 5 P HA 0.310 nan 4.420 nan 0.000 0.279 5 P C -1.005 176.282 177.300 -0.022 0.000 1.239 5 P CA -0.671 62.376 63.100 -0.089 0.000 0.789 5 P CB 0.665 32.093 31.700 -0.453 0.000 0.933 6 K N 3.273 123.699 120.400 0.042 0.000 2.264 6 K HA 0.411 4.731 4.320 0.000 0.000 0.277 6 K C 0.040 176.662 176.600 0.036 0.000 1.067 6 K CA -0.423 55.889 56.287 0.042 0.000 0.900 6 K CB 0.251 32.789 32.500 0.063 0.000 1.124 6 K HN 0.420 nan 8.250 nan 0.000 0.469 7 I N 2.403 122.992 120.570 0.032 0.000 2.440 7 I HA 0.190 4.361 4.170 0.000 0.000 0.294 7 I C -0.023 176.164 176.117 0.117 0.000 0.995 7 I CA -0.488 60.845 61.300 0.055 0.000 1.306 7 I CB 1.123 39.136 38.000 0.022 0.000 1.407 7 I HN 0.377 nan 8.210 nan 0.000 0.501 8 Q N 4.898 124.816 119.800 0.196 0.000 2.269 8 Q HA 0.480 4.820 4.340 0.000 0.000 0.263 8 Q C -1.598 174.658 176.000 0.425 0.000 0.983 8 Q CA -0.626 55.338 55.803 0.268 0.000 0.777 8 Q CB 2.990 31.863 28.738 0.226 0.000 1.273 8 Q HN 0.442 nan 8.270 nan 0.000 0.440 9 V N 3.876 124.019 119.914 0.382 0.000 2.370 9 V HA 0.614 4.735 4.120 0.000 0.000 0.283 9 V C -0.802 175.610 176.094 0.531 0.000 1.023 9 V CA -0.542 61.963 62.300 0.342 0.000 0.857 9 V CB -0.114 31.857 31.823 0.246 0.000 0.985 9 V HN 0.725 nan 8.190 nan 0.000 0.443 10 Y N 1.877 122.242 120.300 0.109 0.000 2.905 10 Y HA 0.853 5.404 4.550 0.000 0.000 0.322 10 Y C -0.309 175.564 175.900 -0.046 0.000 1.455 10 Y CA -1.396 56.819 58.100 0.191 0.000 1.083 10 Y CB 1.069 39.636 38.460 0.178 0.000 1.473 10 Y HN 0.545 nan 8.280 nan 0.000 0.449 11 S N 0.037 115.826 115.700 0.148 0.000 2.566 11 S HA 0.483 4.954 4.470 0.000 0.000 0.298 11 S C 0.496 175.150 174.600 0.090 0.000 1.083 11 S CA -0.653 57.551 58.200 0.006 0.000 0.978 11 S CB 2.504 65.856 63.200 0.253 0.000 1.073 11 S HN 1.021 nan 8.310 nan 0.000 0.491 12 R N 0.532 121.030 120.500 -0.004 0.000 2.083 12 R HA -0.057 4.283 4.340 0.000 0.000 0.237 12 R C 0.152 176.297 176.300 -0.259 0.000 1.137 12 R CA 1.390 57.393 56.100 -0.162 0.000 0.951 12 R CB -0.200 29.938 30.300 -0.271 0.000 0.851 12 R HN 0.775 nan 8.270 nan 0.000 0.434 13 H N -1.016 118.153 119.070 0.164 0.000 2.737 13 H HA 0.344 4.900 4.556 0.000 0.000 0.358 13 H C -2.320 173.107 175.328 0.165 0.000 1.187 13 H CA -2.703 53.428 56.048 0.139 0.000 1.221 13 H CB 1.230 31.058 29.762 0.111 0.000 1.799 13 H HN -0.006 nan 8.280 nan 0.000 0.568 14 P HA 0.050 nan 4.420 nan 0.000 0.262 14 P C -0.650 176.771 177.300 0.202 0.000 1.199 14 P CA -0.012 63.212 63.100 0.206 0.000 0.763 14 P CB 0.122 31.909 31.700 0.144 0.000 0.790 15 A N 4.141 127.109 122.820 0.246 0.000 2.522 15 A HA 0.075 4.395 4.320 0.000 0.000 0.256 15 A C 0.305 177.968 177.584 0.132 0.000 1.086 15 A CA 0.368 52.549 52.037 0.239 0.000 0.763 15 A CB -0.292 18.966 19.000 0.430 0.000 1.024 15 A HN 0.516 nan 8.150 nan 0.000 0.502 16 E N 2.616 122.862 120.200 0.077 0.000 2.218 16 E HA 0.133 4.484 4.350 0.000 0.000 0.263 16 E C -0.809 175.799 176.600 0.013 0.000 0.879 16 E CA -0.762 55.661 56.400 0.039 0.000 0.762 16 E CB 1.194 30.906 29.700 0.021 0.000 1.166 16 E HN 0.800 nan 8.360 nan 0.000 0.415 17 N N 1.355 120.068 118.700 0.022 0.000 2.412 17 N HA -0.049 4.691 4.740 0.000 0.000 0.258 17 N C 0.962 176.465 175.510 -0.012 0.000 1.236 17 N CA 1.344 54.402 53.050 0.012 0.000 0.882 17 N CB 0.934 39.436 38.487 0.025 0.000 1.066 17 N HN 0.920 nan 8.380 nan 0.000 0.465 18 G N 1.240 110.020 108.800 -0.033 0.000 2.225 18 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 18 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 18 G C -0.077 174.789 174.900 -0.056 0.000 0.988 18 G CA 0.160 45.237 45.100 -0.038 0.000 0.625 18 G HN 0.485 nan 8.290 nan 0.000 0.527 19 K N 1.083 121.442 120.400 -0.068 0.000 2.159 19 K HA 0.591 4.911 4.320 0.000 0.000 0.266 19 K C 0.363 176.893 176.600 -0.117 0.000 0.975 19 K CA -0.314 55.931 56.287 -0.069 0.000 0.865 19 K CB 1.724 34.198 32.500 -0.042 0.000 1.087 19 K HN 0.179 nan 8.250 nan 0.000 0.446 20 S N 2.120 117.759 115.700 -0.101 0.000 2.573 20 S HA 0.105 4.576 4.470 0.000 0.000 0.277 20 S C 0.126 174.671 174.600 -0.092 0.000 1.346 20 S CA 0.097 58.217 58.200 -0.133 0.000 1.034 20 S CB 0.224 63.365 63.200 -0.098 0.000 0.879 20 S HN 0.692 nan 8.310 nan 0.000 0.528 21 N N 0.842 119.466 118.700 -0.128 0.000 3.635 21 N HA 0.489 5.229 4.740 0.000 0.000 0.347 21 N C -2.129 173.424 175.510 0.071 0.000 1.596 21 N CA -0.453 52.650 53.050 0.089 0.000 0.778 21 N CB 0.478 38.993 38.487 0.048 0.000 2.436 21 N HN 0.551 nan 8.380 nan 0.000 0.569 22 F N 1.011 121.118 119.950 0.262 0.000 2.607 22 F HA 0.411 4.938 4.527 0.001 0.000 0.322 22 F C -0.609 175.070 175.800 -0.202 0.000 1.176 22 F CA -0.649 57.406 58.000 0.091 0.000 0.977 22 F CB 1.510 40.502 39.000 -0.013 0.000 1.242 22 F HN 0.217 nan 8.300 nan 0.000 0.465 23 L N 5.440 126.335 121.223 -0.547 0.000 2.281 23 L HA 0.505 4.845 4.340 0.000 0.000 0.285 23 L C -0.719 175.846 176.870 -0.509 0.000 1.074 23 L CA 0.014 54.230 54.840 -1.040 0.000 0.817 23 L CB -0.009 41.011 42.059 -1.732 0.000 1.168 23 L HN 0.441 nan 8.230 nan 0.000 0.434 24 N N 3.581 121.932 118.700 -0.582 0.000 2.384 24 N HA 0.494 5.234 4.740 0.000 0.000 0.301 24 N C -1.403 173.883 175.510 -0.372 0.000 1.133 24 N CA -0.372 52.377 53.050 -0.501 0.000 0.853 24 N CB 1.849 39.740 38.487 -0.994 0.000 1.241 24 N HN 0.625 nan 8.380 nan 0.000 0.502 25 c N 2.762 121.347 118.600 -0.026 0.000 2.660 25 c HA 0.377 4.947 4.570 0.000 0.000 0.336 25 c C -1.383 172.922 174.090 0.359 0.000 1.058 25 c CA -0.737 55.683 56.329 0.152 0.000 1.368 25 c CB -1.267 41.282 42.510 0.065 0.000 1.884 25 c HN 0.682 nan 8.230 nan 0.000 0.454 26 Y N 6.520 127.021 120.300 0.335 0.000 2.385 26 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 26 Y C 0.056 176.110 175.900 0.256 0.000 0.965 26 Y CA -0.506 57.794 58.100 0.333 0.000 1.180 26 Y CB 1.182 39.867 38.460 0.375 0.000 1.139 26 Y HN 0.659 nan 8.280 nan 0.000 0.502 27 V N 3.861 123.743 119.914 -0.052 0.000 2.427 27 V HA 0.889 5.009 4.120 0.000 0.000 0.286 27 V C -0.240 175.825 176.094 -0.048 0.000 1.034 27 V CA -0.128 62.128 62.300 -0.072 0.000 0.893 27 V CB 0.678 32.412 31.823 -0.148 0.000 0.982 27 V HN 0.803 nan 8.190 nan 0.000 0.452 28 S N 2.242 117.971 115.700 0.047 0.000 2.806 28 S HA 0.827 5.297 4.470 0.000 0.000 0.306 28 S C 0.891 175.657 174.600 0.277 0.000 1.167 28 S CA -0.092 58.186 58.200 0.130 0.000 0.847 28 S CB 1.058 64.209 63.200 -0.082 0.000 1.216 28 S HN 2.581 nan 8.310 nan 0.000 0.532 29 G N 0.513 109.401 108.800 0.146 0.000 2.337 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.290 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.290 29 G C -0.153 174.846 174.900 0.164 0.000 1.003 29 G CA 1.170 46.337 45.100 0.112 0.000 0.825 29 G HN 1.417 nan 8.290 nan 0.000 0.509 30 F N -2.106 117.880 119.950 0.059 0.000 2.518 30 F HA 0.926 5.454 4.527 0.001 0.000 0.338 30 F C 0.171 176.134 175.800 0.272 0.000 1.065 30 F CA -2.173 55.856 58.000 0.048 0.000 1.012 30 F CB 1.406 40.268 39.000 -0.230 0.000 1.297 30 F HN 0.218 nan 8.300 nan 0.000 0.489 31 H N 0.262 119.597 119.070 0.443 0.000 3.136 31 H HA 0.257 4.814 4.556 0.000 0.000 0.313 31 H C -3.100 172.520 175.328 0.487 0.000 1.103 31 H CA -1.337 54.980 56.048 0.447 0.000 1.437 31 H CB 2.394 32.253 29.762 0.162 0.000 2.063 31 H HN 0.562 nan 8.280 nan 0.000 0.495 32 P HA 0.052 nan 4.420 nan 0.000 0.275 32 P C 0.824 178.336 177.300 0.353 0.000 1.266 32 P CA 0.038 63.416 63.100 0.463 0.000 0.793 32 P CB 0.847 32.706 31.700 0.264 0.000 1.074 33 S N -1.146 114.399 115.700 -0.257 0.000 2.370 33 S HA -0.165 4.306 4.470 0.000 0.000 0.226 33 S C 0.423 175.049 174.600 0.043 0.000 1.033 33 S CA 0.913 58.775 58.200 -0.563 0.000 1.011 33 S CB -1.427 61.090 63.200 -1.139 0.000 0.852 33 S HN 0.420 nan 8.310 nan 0.000 0.457 34 D N 1.663 122.067 120.400 0.007 0.000 2.479 34 D HA 0.416 5.056 4.640 0.000 0.000 0.257 34 D C -0.514 175.845 176.300 0.098 0.000 1.230 34 D CA 0.819 54.831 54.000 0.020 0.000 0.912 34 D CB 0.001 40.780 40.800 -0.035 0.000 1.130 34 D HN 0.454 nan 8.370 nan 0.000 0.515 35 I N 1.289 121.899 120.570 0.067 0.000 2.841 35 I HA 0.231 4.402 4.170 0.000 0.000 0.298 35 I C -1.336 174.743 176.117 -0.063 0.000 1.304 35 I CA -0.816 60.492 61.300 0.015 0.000 1.019 35 I CB 2.031 39.937 38.000 -0.157 0.000 1.282 35 I HN 0.149 nan 8.210 nan 0.000 0.432 36 E N 6.231 126.366 120.200 -0.109 0.000 2.165 36 E HA 0.612 4.962 4.350 0.000 0.000 0.266 36 E C -2.041 174.411 176.600 -0.248 0.000 0.889 36 E CA -0.562 55.758 56.400 -0.134 0.000 0.756 36 E CB 1.909 31.557 29.700 -0.087 0.000 1.131 36 E HN 0.393 nan 8.360 nan 0.000 0.411 37 V N 4.525 124.196 119.914 -0.406 0.000 2.638 37 V HA 0.399 4.520 4.120 0.000 0.000 0.306 37 V C -0.782 175.036 176.094 -0.460 0.000 1.052 37 V CA -0.899 61.043 62.300 -0.597 0.000 0.885 37 V CB 2.021 33.123 31.823 -1.202 0.000 0.999 37 V HN 0.728 nan 8.190 nan 0.000 0.424 38 D N 3.627 123.863 120.400 -0.273 0.000 2.619 38 D HA 0.577 5.217 4.640 0.000 0.000 0.241 38 D C -0.812 175.425 176.300 -0.105 0.000 1.087 38 D CA -0.322 53.591 54.000 -0.145 0.000 0.851 38 D CB 2.926 43.675 40.800 -0.085 0.000 1.474 38 D HN 0.301 nan 8.370 nan 0.000 0.478 39 L N 2.013 123.201 121.223 -0.058 0.000 2.295 39 L HA 0.479 4.819 4.340 0.000 0.000 0.285 39 L C -0.322 176.551 176.870 0.005 0.000 1.035 39 L CA -0.649 54.168 54.840 -0.038 0.000 0.806 39 L CB 1.018 43.042 42.059 -0.059 0.000 1.214 39 L HN 0.126 nan 8.230 nan 0.000 0.426 40 L N 3.810 125.057 121.223 0.039 0.000 2.334 40 L HA 0.556 4.897 4.340 0.000 0.000 0.273 40 L C -0.318 176.604 176.870 0.086 0.000 1.013 40 L CA -0.675 54.194 54.840 0.048 0.000 0.816 40 L CB 1.989 44.062 42.059 0.023 0.000 1.278 40 L HN 0.487 nan 8.230 nan 0.000 0.431 41 K N 2.931 123.336 120.400 0.009 0.000 2.559 41 K HA 0.293 4.613 4.320 0.000 0.000 0.249 41 K C -0.632 175.880 176.600 -0.147 0.000 0.958 41 K CA -0.445 55.744 56.287 -0.164 0.000 0.901 41 K CB 0.551 33.022 32.500 -0.048 0.000 1.124 41 K HN 0.650 nan 8.250 nan 0.000 0.437 42 N N 3.331 121.925 118.700 -0.178 0.000 2.740 42 N HA -0.194 4.546 4.740 0.000 0.000 0.248 42 N C 0.558 176.039 175.510 -0.049 0.000 1.062 42 N CA 1.460 54.451 53.050 -0.098 0.000 0.704 42 N CB -1.388 37.044 38.487 -0.091 0.000 0.968 42 N HN 1.114 nan 8.380 nan 0.000 0.547 43 G N -1.098 107.683 108.800 -0.032 0.000 2.220 43 G HA2 -0.354 3.606 3.960 0.000 0.000 0.269 43 G HA3 -0.354 3.606 3.960 0.000 0.000 0.269 43 G C -0.093 174.799 174.900 -0.012 0.000 0.977 43 G CA 0.935 46.027 45.100 -0.014 0.000 0.634 43 G HN 0.592 nan 8.290 nan 0.000 0.539 44 E N 0.171 120.362 120.200 -0.016 0.000 2.216 44 E HA 0.446 4.797 4.350 0.000 0.000 0.279 44 E C 0.525 177.125 176.600 -0.000 0.000 0.997 44 E CA -0.915 55.480 56.400 -0.008 0.000 0.817 44 E CB 1.143 30.838 29.700 -0.009 0.000 1.096 44 E HN 0.314 nan 8.360 nan 0.000 0.393 45 R N 3.352 123.852 120.500 -0.000 0.000 2.484 45 R HA 0.079 4.419 4.340 0.000 0.000 0.293 45 R C -0.412 175.895 176.300 0.012 0.000 1.023 45 R CA -0.039 56.062 56.100 0.002 0.000 1.037 45 R CB 0.213 30.511 30.300 -0.004 0.000 0.951 45 R HN 0.500 nan 8.270 nan 0.000 0.418 46 I N 5.003 125.584 120.570 0.018 0.000 2.416 46 I HA 0.062 4.232 4.170 0.000 0.000 0.288 46 I C 0.587 176.713 176.117 0.014 0.000 1.051 46 I CA -0.232 61.083 61.300 0.026 0.000 1.375 46 I CB 1.132 39.152 38.000 0.033 0.000 1.407 46 I HN 0.531 nan 8.210 nan 0.000 0.516 47 E N 5.811 126.019 120.200 0.014 0.000 2.342 47 E HA 0.207 4.557 4.350 0.000 0.000 0.257 47 E C -0.172 176.430 176.600 0.003 0.000 1.150 47 E CA -0.724 55.681 56.400 0.009 0.000 0.926 47 E CB 0.486 30.191 29.700 0.008 0.000 1.074 47 E HN 0.326 nan 8.360 nan 0.000 0.449 48 K N -0.539 119.861 120.400 -0.001 0.000 3.393 48 K HA -0.132 4.188 4.320 0.000 0.000 0.272 48 K C -1.082 175.497 176.600 -0.035 0.000 1.004 48 K CA 0.033 56.312 56.287 -0.015 0.000 0.764 48 K CB -1.263 31.231 32.500 -0.011 0.000 1.373 48 K HN 0.179 nan 8.250 nan 0.000 0.458 49 V N 1.359 121.255 119.914 -0.030 0.000 2.417 49 V HA 0.207 4.328 4.120 0.000 0.000 0.291 49 V C 0.565 176.580 176.094 -0.132 0.000 1.024 49 V CA -0.571 61.691 62.300 -0.064 0.000 0.861 49 V CB 1.711 33.550 31.823 0.026 0.000 0.985 49 V HN 0.271 nan 8.190 nan 0.000 0.436 50 E N 3.096 123.059 120.200 -0.396 0.000 2.267 50 E HA 0.718 5.068 4.350 0.000 0.000 0.258 50 E C -1.048 175.111 176.600 -0.735 0.000 1.074 50 E CA -0.673 55.373 56.400 -0.591 0.000 0.915 50 E CB 1.452 30.741 29.700 -0.685 0.000 1.186 50 E HN 0.973 nan 8.360 nan 0.000 0.439 51 H N -2.695 116.050 119.070 -0.542 0.000 3.064 51 H HA 0.358 4.914 4.556 0.000 0.000 0.352 51 H C -0.778 174.486 175.328 -0.106 0.000 1.260 51 H CA -1.034 54.731 56.048 -0.473 0.000 1.160 51 H CB 0.434 29.468 29.762 -1.214 0.000 1.879 51 H HN 0.454 nan 8.280 nan 0.000 0.544 52 S N 0.641 116.468 115.700 0.210 0.000 2.611 52 S HA 0.056 4.526 4.470 0.000 0.000 0.252 52 S C -0.195 174.511 174.600 0.177 0.000 1.369 52 S CA -0.317 58.000 58.200 0.195 0.000 0.975 52 S CB 0.252 63.601 63.200 0.248 0.000 0.937 52 S HN 0.681 nan 8.310 nan 0.000 0.584 53 D N 0.711 121.182 120.400 0.118 0.000 2.264 53 D HA 0.276 4.916 4.640 0.000 0.000 0.250 53 D C -0.026 176.314 176.300 0.067 0.000 1.113 53 D CA -0.433 53.619 54.000 0.087 0.000 0.871 53 D CB 0.927 41.754 40.800 0.045 0.000 1.167 53 D HN 0.501 nan 8.370 nan 0.000 0.447 54 L N 2.379 123.632 121.223 0.050 0.000 2.640 54 L HA 0.005 4.345 4.340 0.000 0.000 0.280 54 L C 0.241 177.090 176.870 -0.035 0.000 1.229 54 L CA 1.146 55.983 54.840 -0.005 0.000 0.919 54 L CB 0.071 42.105 42.059 -0.042 0.000 1.168 54 L HN 0.277 nan 8.230 nan 0.000 0.496 55 S N 3.767 119.355 115.700 -0.186 0.000 2.720 55 S HA 0.886 5.356 4.470 0.000 0.000 0.287 55 S C -1.121 173.240 174.600 -0.399 0.000 1.168 55 S CA -0.443 57.546 58.200 -0.351 0.000 0.832 55 S CB 0.956 63.856 63.200 -0.499 0.000 1.166 55 S HN 0.546 nan 8.310 nan 0.000 0.493 56 F N -0.648 119.080 119.950 -0.371 0.000 2.662 56 F HA 0.841 5.369 4.527 0.000 0.000 0.312 56 F C -0.205 175.589 175.800 -0.010 0.000 1.113 56 F CA -0.902 56.933 58.000 -0.275 0.000 0.951 56 F CB 0.865 39.702 39.000 -0.273 0.000 1.344 56 F HN 0.414 nan 8.300 nan 0.000 0.462 57 S N 0.491 116.354 115.700 0.273 0.000 2.666 57 S HA 0.336 4.806 4.470 0.000 0.000 0.279 57 S C 0.948 175.546 174.600 -0.004 0.000 1.149 57 S CA -0.878 57.422 58.200 0.166 0.000 1.020 57 S CB 1.053 64.341 63.200 0.146 0.000 1.127 57 S HN 0.700 nan 8.310 nan 0.000 0.537 58 K N 1.151 121.491 120.400 -0.099 0.000 2.103 58 K HA -0.143 4.178 4.320 0.000 0.000 0.207 58 K C 0.953 177.300 176.600 -0.422 0.000 1.048 58 K CA 1.643 57.783 56.287 -0.246 0.000 0.930 58 K CB -0.314 32.091 32.500 -0.158 0.000 0.716 58 K HN 0.630 nan 8.250 nan 0.000 0.444 59 D N -1.389 118.860 120.400 -0.252 0.000 2.319 59 D HA -0.112 4.528 4.640 0.000 0.000 0.230 59 D C -0.103 176.130 176.300 -0.113 0.000 1.094 59 D CA -0.068 53.808 54.000 -0.207 0.000 0.856 59 D CB -0.492 40.276 40.800 -0.053 0.000 0.915 59 D HN 0.415 nan 8.370 nan 0.000 0.517 60 W N 0.222 121.485 121.300 -0.062 0.000 1.628 60 W HA -0.297 4.363 4.660 0.000 0.000 0.245 60 W C 0.477 176.731 176.519 -0.442 0.000 0.995 60 W CA 0.508 57.692 57.345 -0.268 0.000 0.424 60 W CB -2.303 26.993 29.460 -0.273 0.000 2.004 60 W HN 0.155 nan 8.180 nan 0.000 1.271 61 S N 1.051 116.696 115.700 -0.092 0.000 2.572 61 S HA 0.465 4.935 4.470 0.000 0.000 0.279 61 S C -0.181 174.147 174.600 -0.455 0.000 1.341 61 S CA -0.423 57.628 58.200 -0.249 0.000 1.043 61 S CB 0.664 63.833 63.200 -0.052 0.000 0.887 61 S HN 0.071 nan 8.310 nan 0.000 0.516 62 F N 1.136 120.811 119.950 -0.458 0.000 2.380 62 F HA 0.598 5.126 4.527 0.001 0.000 0.321 62 F C 0.165 175.588 175.800 -0.628 0.000 1.103 62 F CA -0.806 56.797 58.000 -0.661 0.000 1.067 62 F CB 0.683 39.090 39.000 -0.988 0.000 1.265 62 F HN 0.750 nan 8.300 nan 0.000 0.517 63 Y N -0.512 119.750 120.300 -0.063 0.000 2.482 63 Y HA 0.793 5.343 4.550 0.000 0.000 0.334 63 Y C -2.091 173.915 175.900 0.178 0.000 1.091 63 Y CA -1.942 56.174 58.100 0.026 0.000 1.027 63 Y CB 0.748 39.192 38.460 -0.027 0.000 1.306 63 Y HN 0.493 nan 8.280 nan 0.000 0.446 64 L N 4.155 125.631 121.223 0.421 0.000 2.393 64 L HA 0.618 4.959 4.340 0.000 0.000 0.260 64 L C -1.616 175.554 176.870 0.500 0.000 1.002 64 L CA -1.228 53.868 54.840 0.428 0.000 0.818 64 L CB 2.634 44.931 42.059 0.396 0.000 1.369 64 L HN 0.738 nan 8.230 nan 0.000 0.412 65 L N 1.885 123.414 121.223 0.510 0.000 2.319 65 L HA 0.539 4.880 4.340 0.000 0.000 0.281 65 L C -1.477 175.655 176.870 0.435 0.000 1.005 65 L CA 0.006 55.187 54.840 0.569 0.000 0.828 65 L CB 1.063 43.409 42.059 0.479 0.000 1.227 65 L HN 0.256 nan 8.230 nan 0.000 0.415 66 Y N 5.401 125.882 120.300 0.302 0.000 2.360 66 Y HA 0.649 5.199 4.550 0.000 0.000 0.337 66 Y C -0.608 175.402 175.900 0.183 0.000 1.039 66 Y CA -0.136 58.076 58.100 0.185 0.000 1.109 66 Y CB 1.525 40.028 38.460 0.071 0.000 1.201 66 Y HN 0.602 nan 8.280 nan 0.000 0.458 67 Y N -0.900 119.473 120.300 0.123 0.000 2.581 67 Y HA 0.772 5.323 4.550 0.000 0.000 0.337 67 Y C -1.030 174.915 175.900 0.075 0.000 1.108 67 Y CA -1.259 56.866 58.100 0.041 0.000 1.033 67 Y CB 1.795 40.265 38.460 0.017 0.000 1.318 67 Y HN 0.515 nan 8.280 nan 0.000 0.459 68 T N 1.082 115.738 114.554 0.170 0.000 2.932 68 T HA 0.285 4.635 4.350 0.000 0.000 0.318 68 T C -1.683 173.004 174.700 -0.022 0.000 1.265 68 T CA -0.652 61.488 62.100 0.067 0.000 1.036 68 T CB 1.703 70.533 68.868 -0.063 0.000 1.209 68 T HN 0.913 nan 8.240 nan 0.000 0.484 69 E N 2.474 122.548 120.200 -0.211 0.000 2.354 69 E HA 0.550 4.900 4.350 0.000 0.000 0.269 69 E C -0.820 175.679 176.600 -0.169 0.000 1.036 69 E CA -0.409 55.622 56.400 -0.615 0.000 0.876 69 E CB 0.390 29.691 29.700 -0.666 0.000 1.009 69 E HN 0.430 nan 8.360 nan 0.000 0.416 70 F N 0.412 120.095 119.950 -0.444 0.000 2.713 70 F HA 0.486 5.014 4.527 0.000 0.000 0.311 70 F C -1.588 174.074 175.800 -0.230 0.000 1.141 70 F CA -1.330 56.486 58.000 -0.306 0.000 0.939 70 F CB 1.223 39.972 39.000 -0.419 0.000 1.325 70 F HN 0.163 nan 8.300 nan 0.000 0.453 71 T N 4.295 118.576 114.554 -0.456 0.000 2.977 71 T HA 0.423 4.774 4.350 0.000 0.000 0.346 71 T C -2.858 171.563 174.700 -0.465 0.000 1.140 71 T CA -1.093 60.730 62.100 -0.463 0.000 1.040 71 T CB 1.015 69.774 68.868 -0.182 0.000 1.046 71 T HN 0.471 nan 8.240 nan 0.000 0.494 72 P HA 0.156 nan 4.420 nan 0.000 0.267 72 P C 0.182 177.506 177.300 0.039 0.000 1.205 72 P CA -0.071 62.911 63.100 -0.197 0.000 0.765 72 P CB 0.758 32.420 31.700 -0.063 0.000 0.828 73 T N -0.648 114.008 114.554 0.170 0.000 2.797 73 T HA 0.253 4.603 4.350 0.000 0.000 0.267 73 T C 1.031 175.811 174.700 0.133 0.000 0.986 73 T CA -0.360 61.808 62.100 0.113 0.000 0.999 73 T CB 1.221 70.145 68.868 0.094 0.000 1.508 73 T HN 0.406 nan 8.240 nan 0.000 0.595 74 E N -0.363 119.888 120.200 0.085 0.000 2.127 74 E HA 0.065 4.415 4.350 0.000 0.000 0.191 74 E C 1.578 178.216 176.600 0.063 0.000 0.964 74 E CA 0.070 56.509 56.400 0.065 0.000 0.832 74 E CB 0.193 29.915 29.700 0.036 0.000 0.790 74 E HN 0.362 nan 8.360 nan 0.000 0.465 75 K N 1.004 121.436 120.400 0.054 0.000 2.393 75 K HA 0.090 4.410 4.320 0.000 0.000 0.193 75 K C -0.337 176.282 176.600 0.033 0.000 1.026 75 K CA 0.154 56.463 56.287 0.036 0.000 1.064 75 K CB 0.280 32.792 32.500 0.020 0.000 0.833 75 K HN 0.089 nan 8.250 nan 0.000 0.521 76 D N 2.398 122.834 120.400 0.060 0.000 2.351 76 D HA 0.091 4.731 4.640 0.000 0.000 0.251 76 D C -0.176 176.121 176.300 -0.005 0.000 1.137 76 D CA 0.275 54.266 54.000 -0.014 0.000 0.879 76 D CB 0.928 41.730 40.800 0.003 0.000 1.181 76 D HN 0.020 nan 8.370 nan 0.000 0.448 77 E N 1.642 121.763 120.200 -0.132 0.000 2.191 77 E HA 0.332 4.682 4.350 0.000 0.000 0.278 77 E C -0.822 175.674 176.600 -0.174 0.000 0.972 77 E CA -0.653 55.736 56.400 -0.020 0.000 0.804 77 E CB 1.347 31.048 29.700 0.001 0.000 1.110 77 E HN 0.331 nan 8.360 nan 0.000 0.394 78 Y N 0.616 121.100 120.300 0.306 0.000 2.425 78 Y HA 0.624 5.174 4.550 0.000 0.000 0.344 78 Y C 0.069 176.081 175.900 0.188 0.000 0.969 78 Y CA -0.627 57.596 58.100 0.204 0.000 1.052 78 Y CB 2.179 40.717 38.460 0.130 0.000 1.215 78 Y HN 0.608 nan 8.280 nan 0.000 0.451 79 A N 0.885 123.845 122.820 0.234 0.000 2.552 79 A HA 0.782 5.103 4.320 0.000 0.000 0.288 79 A C -1.723 175.908 177.584 0.078 0.000 1.193 79 A CA -0.751 51.380 52.037 0.155 0.000 0.713 79 A CB 1.376 20.438 19.000 0.104 0.000 1.305 79 A HN 0.808 nan 8.150 nan 0.000 0.424 80 c N 0.794 119.424 118.600 0.050 0.000 2.383 80 c HA 0.716 5.286 4.570 0.000 0.000 0.330 80 c C -0.231 173.844 174.090 -0.025 0.000 1.168 80 c CA -0.536 55.790 56.329 -0.006 0.000 1.374 80 c CB -0.027 42.483 42.510 -0.001 0.000 2.014 80 c HN 0.814 nan 8.230 nan 0.000 0.439 81 R N 5.198 125.665 120.500 -0.055 0.000 2.207 81 R HA 0.667 5.008 4.340 0.000 0.000 0.334 81 R C -1.283 174.951 176.300 -0.110 0.000 1.013 81 R CA -0.148 55.915 56.100 -0.061 0.000 0.858 81 R CB 0.956 31.227 30.300 -0.049 0.000 1.094 81 R HN 0.671 nan 8.270 nan 0.000 0.457 82 V N 4.501 124.352 119.914 -0.105 0.000 2.513 82 V HA 0.365 4.485 4.120 0.000 0.000 0.299 82 V C -0.322 175.711 176.094 -0.102 0.000 1.035 82 V CA -0.954 61.258 62.300 -0.147 0.000 0.889 82 V CB 1.776 33.499 31.823 -0.167 0.000 0.988 82 V HN 0.705 nan 8.190 nan 0.000 0.440 83 N N 2.289 120.927 118.700 -0.103 0.000 2.295 83 N HA 0.481 5.221 4.740 0.000 0.000 0.293 83 N C -1.372 174.140 175.510 0.003 0.000 1.040 83 N CA -0.409 52.613 53.050 -0.046 0.000 0.840 83 N CB 1.704 40.161 38.487 -0.049 0.000 1.468 83 N HN 0.932 nan 8.380 nan 0.000 0.478 84 H N 1.757 120.771 119.070 -0.094 0.000 3.008 84 H HA 0.221 4.778 4.556 0.000 0.000 0.354 84 H C 0.084 175.398 175.328 -0.023 0.000 1.252 84 H CA -0.529 55.474 56.048 -0.075 0.000 1.117 84 H CB 2.080 31.782 29.762 -0.100 0.000 1.857 84 H HN 0.245 nan 8.280 nan 0.000 0.547 85 V N 2.405 122.051 119.914 -0.447 0.000 2.490 85 V HA -0.204 3.917 4.120 0.000 0.000 0.250 85 V C 2.087 178.148 176.094 -0.055 0.000 1.061 85 V CA 2.906 65.064 62.300 -0.236 0.000 1.064 85 V CB -0.597 31.061 31.823 -0.276 0.000 0.670 85 V HN 0.913 nan 8.190 nan 0.000 0.461 86 T N -1.923 112.688 114.554 0.093 0.000 3.160 86 T HA 0.160 4.511 4.350 0.000 0.000 0.257 86 T C 0.517 175.288 174.700 0.119 0.000 1.147 86 T CA 0.196 62.400 62.100 0.173 0.000 1.064 86 T CB -0.475 68.577 68.868 0.308 0.000 0.949 86 T HN 0.367 nan 8.240 nan 0.000 0.526 87 L N 1.278 122.558 121.223 0.094 0.000 2.309 87 L HA 0.412 4.753 4.340 0.000 0.000 0.282 87 L C 1.218 178.104 176.870 0.028 0.000 1.036 87 L CA -0.803 54.070 54.840 0.056 0.000 0.806 87 L CB 1.737 43.826 42.059 0.049 0.000 1.220 87 L HN 0.024 nan 8.230 nan 0.000 0.429 88 S N 1.387 117.100 115.700 0.022 0.000 2.423 88 S HA -0.100 4.370 4.470 0.000 0.000 0.231 88 S C 0.271 174.875 174.600 0.006 0.000 1.014 88 S CA 0.830 59.038 58.200 0.012 0.000 0.965 88 S CB -0.129 63.079 63.200 0.012 0.000 0.785 88 S HN 0.775 nan 8.310 nan 0.000 0.495 89 Q N -1.080 118.724 119.800 0.006 0.000 2.633 89 Q HA 0.458 4.798 4.340 0.000 0.000 0.289 89 Q C -3.556 172.442 176.000 -0.002 0.000 0.940 89 Q CA -2.150 53.653 55.803 0.000 0.000 0.785 89 Q CB 0.380 29.118 28.738 0.000 0.000 1.467 89 Q HN -0.188 nan 8.270 nan 0.000 0.401 90 P HA 0.022 nan 4.420 nan 0.000 0.263 90 P C -1.277 176.015 177.300 -0.013 0.000 1.195 90 P CA 0.088 63.178 63.100 -0.017 0.000 0.762 90 P CB 0.431 32.118 31.700 -0.022 0.000 0.799 91 K N 4.227 124.616 120.400 -0.019 0.000 2.253 91 K HA 0.374 4.694 4.320 0.000 0.000 0.277 91 K C -0.526 176.066 176.600 -0.014 0.000 1.053 91 K CA -0.428 55.852 56.287 -0.012 0.000 0.892 91 K CB 0.235 32.728 32.500 -0.013 0.000 1.102 91 K HN 0.428 nan 8.250 nan 0.000 0.469 92 I N 4.557 125.126 120.570 -0.000 0.000 2.354 92 I HA 0.236 4.406 4.170 0.000 0.000 0.292 92 I C -0.586 175.547 176.117 0.028 0.000 0.989 92 I CA -1.128 60.177 61.300 0.009 0.000 1.188 92 I CB 1.794 39.801 38.000 0.012 0.000 1.342 92 I HN 0.202 nan 8.210 nan 0.000 0.457 93 V N 6.724 126.664 119.914 0.043 0.000 2.409 93 V HA 0.311 4.431 4.120 0.000 0.000 0.291 93 V C 0.088 176.248 176.094 0.110 0.000 1.020 93 V CA -0.914 61.428 62.300 0.072 0.000 0.848 93 V CB 1.638 33.508 31.823 0.078 0.000 0.990 93 V HN 0.650 nan 8.190 nan 0.000 0.430 94 K N 3.098 123.570 120.400 0.119 0.000 2.185 94 K HA 0.235 4.555 4.320 0.000 0.000 0.271 94 K C -0.647 176.102 176.600 0.249 0.000 1.013 94 K CA -0.478 55.908 56.287 0.166 0.000 0.943 94 K CB 1.254 33.823 32.500 0.116 0.000 0.998 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 3.751 125.119 121.300 0.112 0.000 2.311 95 W HA 0.085 4.745 4.660 0.000 0.000 0.310 95 W C -0.668 175.929 176.519 0.130 0.000 1.274 95 W CA -0.254 57.171 57.345 0.134 0.000 1.215 95 W CB 0.454 30.016 29.460 0.171 0.000 1.227 95 W HN 0.416 nan 8.180 nan 0.000 0.523 96 D N 5.972 126.252 120.400 -0.201 0.000 2.462 96 D HA 0.156 4.796 4.640 0.000 0.000 0.245 96 D C 1.284 177.299 176.300 -0.475 0.000 1.122 96 D CA -0.460 53.342 54.000 -0.330 0.000 0.864 96 D CB 1.030 41.773 40.800 -0.094 0.000 1.098 96 D HN 0.640 nan 8.370 nan 0.000 0.541 97 R N 2.311 122.349 120.500 -0.770 0.000 2.193 97 R HA 0.006 4.346 4.340 0.000 0.000 0.213 97 R C -0.205 175.994 176.300 -0.168 0.000 1.055 97 R CA 0.546 56.369 56.100 -0.462 0.000 0.995 97 R CB 0.148 30.113 30.300 -0.559 0.000 0.893 97 R HN 0.139 nan 8.270 nan 0.000 0.459 98 D N 0.903 121.201 120.400 -0.171 0.000 2.349 98 D HA 0.020 4.660 4.640 0.000 0.000 0.224 98 D C 1.026 177.299 176.300 -0.045 0.000 1.029 98 D CA 0.214 54.164 54.000 -0.083 0.000 0.879 98 D CB 0.016 40.767 40.800 -0.081 0.000 0.906 98 D HN 0.250 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.575 119.600 -0.041 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 99 M CB 0.000 32.609 32.600 0.016 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411