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 2f74_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.095 176.117 -0.036 0.000 1.063 1 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 2 Q N 4.218 124.030 119.800 0.021 0.000 2.243 2 Q HA 0.542 4.883 4.340 0.001 0.000 0.252 2 Q C -0.916 175.119 176.000 0.058 0.000 0.909 2 Q CA -0.633 55.217 55.803 0.077 0.000 0.922 2 Q CB 1.770 30.578 28.738 0.117 0.000 1.215 2 Q HN 0.321 nan 8.270 nan 0.000 0.427 3 R N 1.193 121.743 120.500 0.083 0.000 2.589 3 R HA 0.451 4.792 4.340 0.001 0.000 0.293 3 R C -0.623 175.683 176.300 0.010 0.000 0.963 3 R CA -0.693 55.441 56.100 0.056 0.000 0.905 3 R CB 1.494 31.841 30.300 0.077 0.000 1.144 3 R HN 0.479 nan 8.270 nan 0.000 0.459 4 T N 4.133 118.678 114.554 -0.015 0.000 2.869 4 T HA 0.192 4.542 4.350 0.001 0.000 0.295 4 T C -2.255 172.426 174.700 -0.030 0.000 0.987 4 T CA -1.348 60.706 62.100 -0.076 0.000 1.109 4 T CB 0.928 69.781 68.868 -0.026 0.000 0.932 4 T HN 0.261 nan 8.240 nan 0.000 0.518 5 P HA 0.074 nan 4.420 nan 0.000 0.261 5 P C -0.197 177.111 177.300 0.013 0.000 1.173 5 P CA 0.098 63.179 63.100 -0.031 0.000 0.760 5 P CB 0.374 31.954 31.700 -0.199 0.000 0.783 6 K N 2.777 123.214 120.400 0.061 0.000 2.126 6 K HA 0.545 4.866 4.320 0.001 0.000 0.257 6 K C 0.036 176.656 176.600 0.033 0.000 1.007 6 K CA -0.258 56.059 56.287 0.050 0.000 0.928 6 K CB 0.545 33.085 32.500 0.068 0.000 1.013 6 K HN 0.400 nan 8.250 nan 0.000 0.473 7 I N 1.717 122.323 120.570 0.059 0.000 2.610 7 I HA 0.169 4.340 4.170 0.001 0.000 0.289 7 I C -0.930 175.281 176.117 0.157 0.000 1.163 7 I CA -0.661 60.690 61.300 0.084 0.000 1.044 7 I CB 2.075 40.105 38.000 0.051 0.000 1.251 7 I HN 0.458 nan 8.210 nan 0.000 0.424 8 Q N 4.281 124.239 119.800 0.265 0.000 2.377 8 Q HA 0.740 5.080 4.340 0.001 0.000 0.271 8 Q C -1.399 174.877 176.000 0.460 0.000 1.077 8 Q CA -0.900 55.097 55.803 0.324 0.000 0.820 8 Q CB 3.859 32.767 28.738 0.283 0.000 1.347 8 Q HN 0.480 nan 8.270 nan 0.000 0.444 9 V N 3.173 123.362 119.914 0.458 0.000 2.638 9 V HA 0.807 4.928 4.120 0.001 0.000 0.306 9 V C -2.040 174.401 176.094 0.578 0.000 1.052 9 V CA -0.248 62.288 62.300 0.394 0.000 0.885 9 V CB 1.272 33.231 31.823 0.226 0.000 0.999 9 V HN 0.798 nan 8.190 nan 0.000 0.424 10 Y N 2.095 122.466 120.300 0.119 0.000 2.732 10 Y HA 0.763 5.314 4.550 0.002 0.000 0.342 10 Y C -0.664 175.208 175.900 -0.048 0.000 1.203 10 Y CA -0.680 57.537 58.100 0.195 0.000 1.092 10 Y CB 0.561 39.137 38.460 0.193 0.000 1.345 10 Y HN 0.749 nan 8.280 nan 0.000 0.458 11 S N 1.141 116.966 115.700 0.209 0.000 2.578 11 S HA 0.422 4.893 4.470 0.001 0.000 0.283 11 S C 0.801 175.431 174.600 0.049 0.000 1.195 11 S CA -0.566 57.641 58.200 0.012 0.000 1.050 11 S CB 2.125 65.455 63.200 0.216 0.000 1.012 11 S HN 1.004 nan 8.310 nan 0.000 0.511 12 R N 0.920 121.310 120.500 -0.183 0.000 2.096 12 R HA -0.083 4.257 4.340 0.001 0.000 0.235 12 R C 0.035 176.134 176.300 -0.335 0.000 1.127 12 R CA 1.310 57.224 56.100 -0.311 0.000 0.968 12 R CB -0.116 29.810 30.300 -0.623 0.000 0.861 12 R HN 0.819 nan 8.270 nan 0.000 0.440 13 H N -1.188 117.925 119.070 0.073 0.000 2.797 13 H HA 0.389 4.946 4.556 0.001 0.000 0.362 13 H C -2.474 172.936 175.328 0.137 0.000 1.183 13 H CA -3.306 52.783 56.048 0.068 0.000 1.197 13 H CB 0.397 30.163 29.762 0.006 0.000 1.835 13 H HN -0.079 nan 8.280 nan 0.000 0.567 14 P HA 0.072 nan 4.420 nan 0.000 0.264 14 P C -0.369 177.054 177.300 0.206 0.000 1.193 14 P CA 0.071 63.291 63.100 0.199 0.000 0.763 14 P CB 0.188 31.969 31.700 0.135 0.000 0.810 15 A N 3.372 126.349 122.820 0.262 0.000 2.511 15 A HA 0.122 4.443 4.320 0.001 0.000 0.242 15 A C 0.301 177.969 177.584 0.140 0.000 1.069 15 A CA 0.311 52.507 52.037 0.266 0.000 0.763 15 A CB -0.264 18.988 19.000 0.420 0.000 1.001 15 A HN 0.577 nan 8.150 nan 0.000 0.498 16 E N 2.433 122.686 120.200 0.089 0.000 2.255 16 E HA 0.141 4.492 4.350 0.001 0.000 0.256 16 E C -1.006 175.611 176.600 0.028 0.000 0.887 16 E CA -0.801 55.630 56.400 0.052 0.000 0.782 16 E CB 0.666 30.390 29.700 0.041 0.000 1.214 16 E HN 0.776 nan 8.360 nan 0.000 0.417 17 N N 1.659 120.378 118.700 0.032 0.000 2.357 17 N HA -0.010 4.730 4.740 0.001 0.000 0.257 17 N C 0.981 176.494 175.510 0.005 0.000 1.250 17 N CA 1.707 54.772 53.050 0.024 0.000 0.862 17 N CB 0.896 39.403 38.487 0.033 0.000 1.066 17 N HN 0.910 nan 8.380 nan 0.000 0.468 18 G N 1.098 109.890 108.800 -0.013 0.000 2.199 18 G HA2 -0.263 3.698 3.960 0.001 0.000 0.254 18 G HA3 -0.263 3.698 3.960 0.001 0.000 0.254 18 G C -0.073 174.813 174.900 -0.025 0.000 0.982 18 G CA 0.083 45.174 45.100 -0.015 0.000 0.632 18 G HN 0.493 nan 8.290 nan 0.000 0.529 19 K N 1.517 121.896 120.400 -0.036 0.000 2.211 19 K HA 0.514 4.834 4.320 0.001 0.000 0.275 19 K C 0.733 177.300 176.600 -0.056 0.000 1.024 19 K CA 0.169 56.441 56.287 -0.025 0.000 0.887 19 K CB 1.666 34.164 32.500 -0.002 0.000 1.084 19 K HN 0.505 nan 8.250 nan 0.000 0.463 20 S N 3.238 118.927 115.700 -0.019 0.000 2.563 20 S HA 0.058 4.529 4.470 0.001 0.000 0.284 20 S C 0.230 174.865 174.600 0.058 0.000 1.331 20 S CA 0.120 58.325 58.200 0.009 0.000 1.047 20 S CB 0.419 63.664 63.200 0.074 0.000 0.859 20 S HN 0.721 nan 8.310 nan 0.000 0.514 21 N N 0.732 119.507 118.700 0.124 0.000 3.344 21 N HA 0.534 5.275 4.740 0.001 0.000 0.296 21 N C -2.192 173.662 175.510 0.573 0.000 1.571 21 N CA -0.699 52.455 53.050 0.173 0.000 0.844 21 N CB 0.830 39.341 38.487 0.040 0.000 1.718 21 N HN 0.509 nan 8.380 nan 0.000 0.589 22 F N 0.974 120.952 119.950 0.048 0.000 2.529 22 F HA 0.500 5.027 4.527 0.001 0.000 0.320 22 F C -0.103 175.511 175.800 -0.309 0.000 1.118 22 F CA -0.960 57.011 58.000 -0.049 0.000 0.915 22 F CB 1.091 40.014 39.000 -0.129 0.000 1.161 22 F HN 0.258 nan 8.300 nan 0.000 0.445 23 L N 4.814 125.680 121.223 -0.595 0.000 2.276 23 L HA 0.502 4.843 4.340 0.001 0.000 0.286 23 L C -0.724 175.812 176.870 -0.557 0.000 1.061 23 L CA -0.020 54.169 54.840 -1.087 0.000 0.807 23 L CB 0.293 41.262 42.059 -1.816 0.000 1.177 23 L HN 0.401 nan 8.230 nan 0.000 0.429 24 N N 3.794 122.135 118.700 -0.599 0.000 2.342 24 N HA 0.382 5.123 4.740 0.001 0.000 0.293 24 N C -1.465 173.813 175.510 -0.387 0.000 1.026 24 N CA -0.303 52.440 53.050 -0.511 0.000 0.857 24 N CB 1.784 39.678 38.487 -0.988 0.000 1.256 24 N HN 0.651 nan 8.380 nan 0.000 0.484 25 c N 4.316 122.881 118.600 -0.058 0.000 2.316 25 c HA 0.455 5.026 4.570 0.001 0.000 0.324 25 c C -0.969 173.304 174.090 0.305 0.000 1.226 25 c CA -0.770 55.618 56.329 0.098 0.000 1.450 25 c CB -1.293 41.245 42.510 0.047 0.000 2.123 25 c HN 0.667 nan 8.230 nan 0.000 0.454 26 Y N 6.871 127.337 120.300 0.277 0.000 2.335 26 Y HA 0.597 5.147 4.550 0.001 0.000 0.339 26 Y C -0.139 175.928 175.900 0.279 0.000 0.987 26 Y CA -0.632 57.669 58.100 0.334 0.000 1.140 26 Y CB 1.248 39.965 38.460 0.429 0.000 1.173 26 Y HN 0.687 nan 8.280 nan 0.000 0.486 27 V N 3.450 123.345 119.914 -0.032 0.000 2.513 27 V HA 0.966 5.087 4.120 0.001 0.000 0.299 27 V C -0.546 175.506 176.094 -0.070 0.000 1.035 27 V CA -0.303 61.938 62.300 -0.099 0.000 0.889 27 V CB 0.976 32.706 31.823 -0.155 0.000 0.988 27 V HN 0.886 nan 8.190 nan 0.000 0.440 28 S N 1.224 116.982 115.700 0.097 0.000 2.611 28 S HA 0.778 5.248 4.470 0.001 0.000 0.268 28 S C 0.606 175.396 174.600 0.317 0.000 1.156 28 S CA 0.082 58.403 58.200 0.201 0.000 0.817 28 S CB 0.984 64.065 63.200 -0.198 0.000 1.122 28 S HN 2.613 nan 8.310 nan 0.000 0.466 29 G N 0.348 109.272 108.800 0.207 0.000 2.180 29 G HA2 -0.222 3.739 3.960 0.001 0.000 0.263 29 G HA3 -0.222 3.739 3.960 0.001 0.000 0.263 29 G C -0.155 174.880 174.900 0.224 0.000 0.989 29 G CA 0.900 46.099 45.100 0.164 0.000 0.692 29 G HN 1.678 nan 8.290 nan 0.000 0.526 30 F N -0.899 119.124 119.950 0.120 0.000 2.408 30 F HA 0.904 5.432 4.527 0.001 0.000 0.325 30 F C 0.189 176.168 175.800 0.299 0.000 1.082 30 F CA -2.042 55.998 58.000 0.067 0.000 1.032 30 F CB 1.255 40.206 39.000 -0.081 0.000 1.259 30 F HN 0.218 nan 8.300 nan 0.000 0.503 31 H N 0.875 120.102 119.070 0.263 0.000 3.140 31 H HA 0.284 4.840 4.556 0.001 0.000 0.336 31 H C -3.007 172.522 175.328 0.334 0.000 1.142 31 H CA -1.427 54.816 56.048 0.324 0.000 1.308 31 H CB 2.823 32.696 29.762 0.186 0.000 1.970 31 H HN 0.471 nan 8.280 nan 0.000 0.521 32 P HA 0.042 nan 4.420 nan 0.000 0.306 32 P C 0.519 177.864 177.300 0.075 0.000 1.301 32 P CA 0.042 63.170 63.100 0.046 0.000 0.744 32 P CB 0.760 32.480 31.700 0.034 0.000 1.400 33 S N -2.445 113.021 115.700 -0.391 0.000 2.458 33 S HA 0.002 4.473 4.470 0.001 0.000 0.223 33 S C 0.164 174.709 174.600 -0.091 0.000 1.019 33 S CA 0.228 58.060 58.200 -0.613 0.000 0.937 33 S CB -1.010 61.453 63.200 -1.229 0.000 0.788 33 S HN 0.395 nan 8.310 nan 0.000 0.511 34 D N 1.706 122.008 120.400 -0.163 0.000 2.520 34 D HA 0.411 5.052 4.640 0.001 0.000 0.243 34 D C -0.578 175.559 176.300 -0.272 0.000 1.160 34 D CA 0.728 54.613 54.000 -0.191 0.000 0.877 34 D CB 0.301 40.974 40.800 -0.213 0.000 1.150 34 D HN 0.348 nan 8.370 nan 0.000 0.494 35 I N 0.983 121.432 120.570 -0.201 0.000 2.667 35 I HA 0.126 4.297 4.170 0.001 0.000 0.288 35 I C -1.341 174.639 176.117 -0.228 0.000 1.267 35 I CA -0.572 60.575 61.300 -0.255 0.000 1.055 35 I CB 1.413 39.219 38.000 -0.324 0.000 1.294 35 I HN 0.160 nan 8.210 nan 0.000 0.429 36 E N 6.662 126.722 120.200 -0.233 0.000 2.146 36 E HA 0.529 4.880 4.350 0.001 0.000 0.282 36 E C -1.598 174.814 176.600 -0.313 0.000 0.989 36 E CA -0.485 55.782 56.400 -0.222 0.000 0.799 36 E CB 1.729 31.332 29.700 -0.162 0.000 1.088 36 E HN 0.446 nan 8.360 nan 0.000 0.397 37 V N 4.784 124.422 119.914 -0.461 0.000 2.577 37 V HA 0.324 4.445 4.120 0.001 0.000 0.303 37 V C -0.586 175.231 176.094 -0.462 0.000 1.042 37 V CA -0.929 61.004 62.300 -0.612 0.000 0.872 37 V CB 2.065 33.156 31.823 -1.219 0.000 0.998 37 V HN 0.624 nan 8.190 nan 0.000 0.423 38 D N 3.630 123.863 120.400 -0.278 0.000 2.457 38 D HA 0.658 5.299 4.640 0.001 0.000 0.240 38 D C -0.736 175.493 176.300 -0.118 0.000 1.041 38 D CA -0.309 53.596 54.000 -0.158 0.000 0.861 38 D CB 2.810 43.548 40.800 -0.104 0.000 1.394 38 D HN 0.303 nan 8.370 nan 0.000 0.473 39 L N 1.297 122.476 121.223 -0.074 0.000 2.309 39 L HA 0.500 4.841 4.340 0.001 0.000 0.282 39 L C -0.324 176.544 176.870 -0.003 0.000 1.036 39 L CA -0.727 54.086 54.840 -0.045 0.000 0.806 39 L CB 1.206 43.224 42.059 -0.069 0.000 1.220 39 L HN 0.095 nan 8.230 nan 0.000 0.429 40 L N 3.400 124.639 121.223 0.028 0.000 2.322 40 L HA 0.520 4.861 4.340 0.001 0.000 0.281 40 L C -0.253 176.639 176.870 0.036 0.000 1.014 40 L CA -0.599 54.255 54.840 0.023 0.000 0.815 40 L CB 1.874 43.934 42.059 0.002 0.000 1.247 40 L HN 0.531 nan 8.230 nan 0.000 0.421 41 K N 3.707 124.099 120.400 -0.015 0.000 2.240 41 K HA 0.233 4.554 4.320 0.001 0.000 0.271 41 K C -0.238 176.267 176.600 -0.158 0.000 1.018 41 K CA -0.532 55.632 56.287 -0.205 0.000 0.874 41 K CB 0.619 33.070 32.500 -0.083 0.000 1.098 41 K HN 0.608 nan 8.250 nan 0.000 0.458 42 N N 3.422 121.999 118.700 -0.204 0.000 2.698 42 N HA -0.242 4.499 4.740 0.001 0.000 0.258 42 N C 0.599 176.075 175.510 -0.057 0.000 0.978 42 N CA 1.336 54.323 53.050 -0.106 0.000 0.777 42 N CB -1.208 37.226 38.487 -0.087 0.000 0.907 42 N HN 1.103 nan 8.380 nan 0.000 0.543 43 G N -0.993 107.781 108.800 -0.045 0.000 2.220 43 G HA2 -0.357 3.603 3.960 0.001 0.000 0.269 43 G HA3 -0.357 3.603 3.960 0.001 0.000 0.269 43 G C -0.005 174.881 174.900 -0.022 0.000 0.977 43 G CA 1.002 46.087 45.100 -0.025 0.000 0.634 43 G HN 0.615 nan 8.290 nan 0.000 0.539 44 E N -0.045 120.140 120.200 -0.025 0.000 2.248 44 E HA 0.453 4.804 4.350 0.001 0.000 0.272 44 E C 0.501 177.094 176.600 -0.012 0.000 1.008 44 E CA -0.951 55.438 56.400 -0.017 0.000 0.856 44 E CB 1.077 30.768 29.700 -0.014 0.000 1.120 44 E HN 0.258 nan 8.360 nan 0.000 0.397 45 R N 2.717 123.210 120.500 -0.011 0.000 2.389 45 R HA 0.178 4.519 4.340 0.001 0.000 0.295 45 R C -0.453 175.846 176.300 -0.001 0.000 1.075 45 R CA -0.230 55.863 56.100 -0.012 0.000 1.005 45 R CB 0.271 30.559 30.300 -0.020 0.000 0.987 45 R HN 0.474 nan 8.270 nan 0.000 0.452 46 I N 4.296 124.869 120.570 0.005 0.000 2.474 46 I HA 0.010 4.181 4.170 0.001 0.000 0.287 46 I C 1.302 177.414 176.117 -0.008 0.000 1.048 46 I CA 0.017 61.325 61.300 0.012 0.000 1.383 46 I CB 1.433 39.445 38.000 0.020 0.000 1.412 46 I HN 0.641 nan 8.210 nan 0.000 0.531 47 E N 3.954 124.148 120.200 -0.010 0.000 2.364 47 E HA -0.030 4.320 4.350 0.001 0.000 0.196 47 E C 0.653 177.232 176.600 -0.035 0.000 0.990 47 E CA 0.383 56.772 56.400 -0.018 0.000 0.886 47 E CB 0.229 29.921 29.700 -0.013 0.000 0.866 47 E HN 0.409 nan 8.360 nan 0.000 0.493 48 K N 1.890 122.259 120.400 -0.051 0.000 3.101 48 K HA 0.174 4.495 4.320 0.001 0.000 0.229 48 K C -0.791 175.728 176.600 -0.136 0.000 1.232 48 K CA -0.135 56.100 56.287 -0.087 0.000 1.210 48 K CB 0.415 32.864 32.500 -0.086 0.000 1.284 48 K HN -0.182 nan 8.250 nan 0.000 0.448 49 V N 2.025 121.878 119.914 -0.102 0.000 2.405 49 V HA 0.107 4.227 4.120 0.001 0.000 0.264 49 V C 0.303 176.288 176.094 -0.181 0.000 1.048 49 V CA -0.087 62.146 62.300 -0.112 0.000 0.966 49 V CB 0.811 32.646 31.823 0.020 0.000 1.015 49 V HN 0.424 nan 8.190 nan 0.000 0.477 50 E N 3.255 123.182 120.200 -0.455 0.000 2.227 50 E HA 0.595 4.945 4.350 0.001 0.000 0.268 50 E C -0.913 175.283 176.600 -0.673 0.000 0.990 50 E CA -0.665 55.370 56.400 -0.609 0.000 0.856 50 E CB 1.784 31.013 29.700 -0.785 0.000 1.159 50 E HN 0.954 nan 8.360 nan 0.000 0.401 51 H N -2.053 116.705 119.070 -0.521 0.000 2.928 51 H HA 0.469 5.026 4.556 0.001 0.000 0.371 51 H C -0.794 174.438 175.328 -0.159 0.000 1.186 51 H CA -1.049 54.709 56.048 -0.483 0.000 1.134 51 H CB 1.011 30.112 29.762 -1.101 0.000 1.824 51 H HN 0.359 nan 8.280 nan 0.000 0.554 52 S N 0.981 116.747 115.700 0.110 0.000 2.614 52 S HA 0.199 4.669 4.470 0.001 0.000 0.265 52 S C -0.280 174.392 174.600 0.121 0.000 1.303 52 S CA -0.876 57.402 58.200 0.130 0.000 1.000 52 S CB 0.766 64.075 63.200 0.182 0.000 0.935 52 S HN 0.686 nan 8.310 nan 0.000 0.551 53 D N 0.271 120.718 120.400 0.078 0.000 2.354 53 D HA 0.294 4.935 4.640 0.001 0.000 0.247 53 D C 0.047 176.383 176.300 0.060 0.000 1.138 53 D CA -0.434 53.608 54.000 0.069 0.000 0.958 53 D CB 0.601 41.423 40.800 0.036 0.000 1.144 53 D HN 0.423 nan 8.370 nan 0.000 0.458 54 L N 0.680 121.942 121.223 0.064 0.000 2.439 54 L HA 0.222 4.562 4.340 0.001 0.000 0.269 54 L C -0.256 176.614 176.870 -0.001 0.000 1.179 54 L CA 0.793 55.668 54.840 0.057 0.000 0.828 54 L CB 0.634 42.743 42.059 0.084 0.000 1.106 54 L HN 0.248 nan 8.230 nan 0.000 0.467 55 S N 2.761 118.396 115.700 -0.109 0.000 2.596 55 S HA 0.751 5.222 4.470 0.001 0.000 0.270 55 S C -1.285 173.213 174.600 -0.170 0.000 1.155 55 S CA -0.420 57.608 58.200 -0.287 0.000 0.827 55 S CB 1.574 64.311 63.200 -0.772 0.000 1.130 55 S HN 0.536 nan 8.310 nan 0.000 0.467 56 F N -0.757 119.093 119.950 -0.167 0.000 2.599 56 F HA 0.898 5.426 4.527 0.001 0.000 0.311 56 F C -0.264 175.589 175.800 0.088 0.000 1.076 56 F CA -0.757 57.165 58.000 -0.131 0.000 0.937 56 F CB 0.839 39.547 39.000 -0.486 0.000 1.282 56 F HN 0.424 nan 8.300 nan 0.000 0.460 57 S N 0.989 116.875 115.700 0.311 0.000 2.713 57 S HA 0.334 4.805 4.470 0.001 0.000 0.277 57 S C 0.849 175.483 174.600 0.057 0.000 1.168 57 S CA -0.900 57.389 58.200 0.148 0.000 0.994 57 S CB 1.454 64.716 63.200 0.103 0.000 1.054 57 S HN 0.767 nan 8.310 nan 0.000 0.555 58 K N 0.873 121.231 120.400 -0.070 0.000 2.283 58 K HA -0.098 4.223 4.320 0.001 0.000 0.202 58 K C 1.027 177.442 176.600 -0.308 0.000 1.048 58 K CA 1.166 57.332 56.287 -0.202 0.000 0.948 58 K CB -0.109 32.286 32.500 -0.175 0.000 0.742 58 K HN 0.615 nan 8.250 nan 0.000 0.458 59 D N -1.346 118.964 120.400 -0.150 0.000 2.352 59 D HA -0.173 4.468 4.640 0.001 0.000 0.232 59 D C -0.111 176.193 176.300 0.007 0.000 1.055 59 D CA 0.251 54.179 54.000 -0.120 0.000 0.891 59 D CB -0.366 40.430 40.800 -0.007 0.000 0.897 59 D HN 0.391 nan 8.370 nan 0.000 0.529 60 W N -0.148 121.171 121.300 0.031 0.000 1.273 60 W HA -0.283 4.378 4.660 0.001 0.000 0.240 60 W C 0.576 176.913 176.519 -0.304 0.000 0.987 60 W CA 0.433 57.690 57.345 -0.148 0.000 0.393 60 W CB -2.169 27.165 29.460 -0.211 0.000 1.994 60 W HN 0.203 nan 8.180 nan 0.000 1.170 61 S N 0.640 116.374 115.700 0.056 0.000 2.617 61 S HA 0.667 5.138 4.470 0.001 0.000 0.269 61 S C -0.360 174.116 174.600 -0.206 0.000 1.292 61 S CA -0.577 57.592 58.200 -0.051 0.000 1.010 61 S CB 0.986 64.222 63.200 0.060 0.000 0.944 61 S HN 0.057 nan 8.310 nan 0.000 0.536 62 F N 1.604 121.387 119.950 -0.278 0.000 2.397 62 F HA 0.577 5.105 4.527 0.001 0.000 0.331 62 F C 0.035 175.605 175.800 -0.383 0.000 1.090 62 F CA -0.597 57.099 58.000 -0.507 0.000 1.065 62 F CB 1.166 39.495 39.000 -1.118 0.000 1.184 62 F HN 0.741 nan 8.300 nan 0.000 0.499 63 Y N 0.641 120.996 120.300 0.092 0.000 2.534 63 Y HA 0.848 5.399 4.550 0.001 0.000 0.345 63 Y C -1.985 174.114 175.900 0.332 0.000 1.031 63 Y CA -1.640 56.587 58.100 0.211 0.000 1.022 63 Y CB 1.210 39.769 38.460 0.164 0.000 1.292 63 Y HN 0.523 nan 8.280 nan 0.000 0.459 64 L N 3.446 124.963 121.223 0.489 0.000 2.469 64 L HA 0.576 4.917 4.340 0.001 0.000 0.256 64 L C -1.868 175.319 176.870 0.529 0.000 1.006 64 L CA -1.207 53.886 54.840 0.421 0.000 0.832 64 L CB 2.763 45.068 42.059 0.410 0.000 1.421 64 L HN 0.748 nan 8.230 nan 0.000 0.410 65 L N 1.695 123.177 121.223 0.432 0.000 2.376 65 L HA 0.541 4.882 4.340 0.001 0.000 0.275 65 L C -1.397 175.638 176.870 0.274 0.000 0.987 65 L CA -0.056 55.063 54.840 0.465 0.000 0.828 65 L CB 1.266 43.564 42.059 0.398 0.000 1.249 65 L HN 0.251 nan 8.230 nan 0.000 0.409 66 Y N 5.053 125.506 120.300 0.255 0.000 2.352 66 Y HA 0.666 5.217 4.550 0.001 0.000 0.326 66 Y C -0.512 175.486 175.900 0.164 0.000 1.166 66 Y CA -0.011 58.181 58.100 0.152 0.000 1.182 66 Y CB 1.560 40.037 38.460 0.029 0.000 1.216 66 Y HN 0.595 nan 8.280 nan 0.000 0.474 67 Y N -1.521 118.789 120.300 0.015 0.000 2.641 67 Y HA 0.684 5.235 4.550 0.001 0.000 0.333 67 Y C -1.164 174.609 175.900 -0.212 0.000 1.174 67 Y CA -1.190 56.826 58.100 -0.140 0.000 1.057 67 Y CB 1.547 39.922 38.460 -0.142 0.000 1.322 67 Y HN 0.565 nan 8.280 nan 0.000 0.457 68 T N 0.909 115.351 114.554 -0.187 0.000 2.889 68 T HA 0.310 4.661 4.350 0.001 0.000 0.315 68 T C -1.638 172.867 174.700 -0.325 0.000 1.291 68 T CA -0.753 61.174 62.100 -0.289 0.000 1.028 68 T CB 1.649 70.388 68.868 -0.215 0.000 1.235 68 T HN 0.776 nan 8.240 nan 0.000 0.491 69 E N 2.024 122.026 120.200 -0.329 0.000 2.360 69 E HA 0.466 4.816 4.350 0.001 0.000 0.269 69 E C -0.757 175.911 176.600 0.113 0.000 1.022 69 E CA -0.067 56.257 56.400 -0.128 0.000 0.887 69 E CB 0.597 30.263 29.700 -0.057 0.000 0.990 69 E HN 0.423 nan 8.360 nan 0.000 0.426 70 F N -1.124 118.766 119.950 -0.100 0.000 2.686 70 F HA 0.462 4.989 4.527 0.001 0.000 0.311 70 F C -1.187 174.545 175.800 -0.113 0.000 1.128 70 F CA -1.455 56.445 58.000 -0.167 0.000 0.946 70 F CB 1.062 39.801 39.000 -0.435 0.000 1.336 70 F HN 0.040 nan 8.300 nan 0.000 0.457 71 T N 3.422 117.774 114.554 -0.337 0.000 2.842 71 T HA 0.477 4.828 4.350 0.001 0.000 0.308 71 T C -2.844 171.567 174.700 -0.481 0.000 1.041 71 T CA -1.158 60.679 62.100 -0.438 0.000 0.964 71 T CB 1.091 69.882 68.868 -0.129 0.000 0.972 71 T HN 0.341 nan 8.240 nan 0.000 0.460 72 P HA 0.122 nan 4.420 nan 0.000 0.263 72 P C 0.115 177.425 177.300 0.018 0.000 1.175 72 P CA 0.165 63.147 63.100 -0.197 0.000 0.761 72 P CB 0.384 32.021 31.700 -0.105 0.000 0.794 73 T N -1.807 112.843 114.554 0.161 0.000 2.864 73 T HA 0.295 4.645 4.350 0.001 0.000 0.289 73 T C 1.040 175.817 174.700 0.128 0.000 1.082 73 T CA -0.721 61.447 62.100 0.114 0.000 1.009 73 T CB 1.532 70.464 68.868 0.106 0.000 1.234 73 T HN 0.382 nan 8.240 nan 0.000 0.526 74 E N 0.271 120.519 120.200 0.080 0.000 2.058 74 E HA -0.199 4.152 4.350 0.001 0.000 0.194 74 E C 1.440 178.079 176.600 0.066 0.000 0.997 74 E CA 1.248 57.684 56.400 0.061 0.000 0.801 74 E CB -0.005 29.717 29.700 0.037 0.000 0.746 74 E HN 0.445 nan 8.360 nan 0.000 0.450 75 K N 0.808 121.247 120.400 0.065 0.000 2.323 75 K HA 0.099 4.419 4.320 0.001 0.000 0.197 75 K C -0.367 176.261 176.600 0.046 0.000 1.043 75 K CA 0.218 56.532 56.287 0.046 0.000 0.997 75 K CB 0.252 32.771 32.500 0.031 0.000 0.807 75 K HN 0.112 nan 8.250 nan 0.000 0.497 76 D N 1.956 122.403 120.400 0.078 0.000 2.350 76 D HA 0.043 4.684 4.640 0.001 0.000 0.249 76 D C -0.391 175.929 176.300 0.034 0.000 1.119 76 D CA 0.231 54.244 54.000 0.021 0.000 0.886 76 D CB 0.866 41.701 40.800 0.058 0.000 1.195 76 D HN 0.026 nan 8.370 nan 0.000 0.437 77 E N 2.538 122.657 120.200 -0.134 0.000 2.113 77 E HA 0.196 4.547 4.350 0.001 0.000 0.273 77 E C -0.567 175.901 176.600 -0.221 0.000 0.924 77 E CA -0.505 55.871 56.400 -0.041 0.000 0.764 77 E CB 1.046 30.734 29.700 -0.021 0.000 1.104 77 E HN 0.353 nan 8.360 nan 0.000 0.406 78 Y N 0.936 121.441 120.300 0.342 0.000 2.453 78 Y HA 0.641 5.192 4.550 0.001 0.000 0.326 78 Y C 0.546 176.576 175.900 0.215 0.000 1.186 78 Y CA -0.555 57.694 58.100 0.249 0.000 1.200 78 Y CB 1.796 40.385 38.460 0.215 0.000 1.247 78 Y HN 0.589 nan 8.280 nan 0.000 0.482 79 A N 0.123 123.087 122.820 0.240 0.000 2.564 79 A HA 0.649 4.969 4.320 0.001 0.000 0.291 79 A C -1.949 175.682 177.584 0.078 0.000 1.102 79 A CA -0.743 51.387 52.037 0.156 0.000 0.660 79 A CB 1.030 20.089 19.000 0.098 0.000 1.283 79 A HN 0.848 nan 8.150 nan 0.000 0.430 80 c N 0.777 119.410 118.600 0.054 0.000 2.482 80 c HA 0.857 5.428 4.570 0.001 0.000 0.317 80 c C -0.144 173.932 174.090 -0.023 0.000 1.197 80 c CA -0.493 55.836 56.329 -0.001 0.000 1.432 80 c CB 0.719 43.231 42.510 0.003 0.000 2.062 80 c HN 1.141 nan 8.230 nan 0.000 0.471 81 R N 4.268 124.731 120.500 -0.062 0.000 2.604 81 R HA 0.913 5.253 4.340 0.001 0.000 0.287 81 R C -1.943 174.283 176.300 -0.123 0.000 0.970 81 R CA -0.412 55.645 56.100 -0.071 0.000 0.946 81 R CB 1.608 31.868 30.300 -0.067 0.000 1.127 81 R HN 0.572 nan 8.270 nan 0.000 0.473 82 V N 2.906 122.753 119.914 -0.113 0.000 2.777 82 V HA 0.379 4.500 4.120 0.001 0.000 0.306 82 V C -1.116 174.913 176.094 -0.107 0.000 1.112 82 V CA -0.867 61.344 62.300 -0.149 0.000 0.917 82 V CB 2.030 33.762 31.823 -0.151 0.000 1.018 82 V HN 0.975 nan 8.190 nan 0.000 0.426 83 N N 2.010 120.637 118.700 -0.122 0.000 2.296 83 N HA 0.563 5.304 4.740 0.001 0.000 0.294 83 N C -1.743 173.722 175.510 -0.075 0.000 1.033 83 N CA -0.541 52.461 53.050 -0.079 0.000 0.839 83 N CB 1.378 39.812 38.487 -0.089 0.000 1.395 83 N HN 0.846 nan 8.380 nan 0.000 0.479 84 H N 2.180 121.192 119.070 -0.097 0.000 2.930 84 H HA 0.123 4.680 4.556 0.001 0.000 0.371 84 H C 1.088 176.398 175.328 -0.029 0.000 1.169 84 H CA -0.469 55.534 56.048 -0.075 0.000 1.157 84 H CB 1.957 31.669 29.762 -0.083 0.000 1.789 84 H HN 0.393 nan 8.280 nan 0.000 0.547 85 V N 1.782 121.711 119.914 0.025 0.000 2.546 85 V HA -0.233 3.888 4.120 0.001 0.000 0.254 85 V C 1.946 178.147 176.094 0.177 0.000 1.076 85 V CA 2.610 64.968 62.300 0.097 0.000 1.087 85 V CB -1.479 30.381 31.823 0.062 0.000 0.674 85 V HN 0.836 nan 8.190 nan 0.000 0.470 86 T N -1.093 113.641 114.554 0.301 0.000 2.867 86 T HA 0.098 4.449 4.350 0.001 0.000 0.268 86 T C 0.851 175.599 174.700 0.080 0.000 1.057 86 T CA 0.796 62.977 62.100 0.136 0.000 1.136 86 T CB -0.629 68.270 68.868 0.052 0.000 0.874 86 T HN 0.509 nan 8.240 nan 0.000 0.466 87 L N 1.910 123.185 121.223 0.087 0.000 2.399 87 L HA 0.396 4.737 4.340 0.001 0.000 0.266 87 L C 1.698 178.586 176.870 0.031 0.000 1.114 87 L CA -0.442 54.424 54.840 0.044 0.000 0.804 87 L CB 1.450 43.529 42.059 0.034 0.000 1.146 87 L HN 0.270 nan 8.230 nan 0.000 0.451 88 S N 0.050 115.760 115.700 0.017 0.000 2.510 88 S HA 0.105 4.576 4.470 0.001 0.000 0.230 88 S C 0.530 175.130 174.600 0.001 0.000 1.066 88 S CA -0.334 57.871 58.200 0.009 0.000 0.941 88 S CB 0.161 63.365 63.200 0.008 0.000 0.829 88 S HN 0.644 nan 8.310 nan 0.000 0.530 89 Q N 2.122 121.922 119.800 -0.000 0.000 2.245 89 Q HA 0.501 4.842 4.340 0.001 0.000 0.256 89 Q C -2.864 173.131 176.000 -0.010 0.000 0.942 89 Q CA -2.599 53.200 55.803 -0.006 0.000 0.896 89 Q CB 0.809 29.544 28.738 -0.004 0.000 1.272 89 Q HN 0.176 nan 8.270 nan 0.000 0.442 90 P HA -0.071 nan 4.420 nan 0.000 0.264 90 P C -0.910 176.378 177.300 -0.020 0.000 1.183 90 P CA 0.291 63.374 63.100 -0.027 0.000 0.763 90 P CB 0.433 32.111 31.700 -0.037 0.000 0.807 91 K N 3.270 123.656 120.400 -0.022 0.000 2.227 91 K HA 0.406 4.727 4.320 0.001 0.000 0.280 91 K C -0.516 176.075 176.600 -0.014 0.000 1.041 91 K CA -0.357 55.923 56.287 -0.013 0.000 0.905 91 K CB 0.155 32.650 32.500 -0.010 0.000 1.068 91 K HN 0.388 nan 8.250 nan 0.000 0.470 92 I N 4.914 125.483 120.570 -0.001 0.000 2.330 92 I HA 0.202 4.373 4.170 0.001 0.000 0.289 92 I C -0.876 175.257 176.117 0.028 0.000 1.001 92 I CA -0.958 60.346 61.300 0.007 0.000 1.193 92 I CB 1.713 39.717 38.000 0.007 0.000 1.345 92 I HN 0.243 nan 8.210 nan 0.000 0.461 93 V N 7.040 126.980 119.914 0.043 0.000 2.384 93 V HA 0.319 4.440 4.120 0.001 0.000 0.287 93 V C 0.229 176.388 176.094 0.108 0.000 1.020 93 V CA -0.987 61.356 62.300 0.073 0.000 0.850 93 V CB 1.342 33.215 31.823 0.084 0.000 0.987 93 V HN 0.624 nan 8.190 nan 0.000 0.436 94 K N 2.948 123.418 120.400 0.116 0.000 2.258 94 K HA 0.187 4.507 4.320 0.001 0.000 0.264 94 K C -0.516 176.236 176.600 0.253 0.000 1.007 94 K CA -0.368 56.016 56.287 0.161 0.000 0.941 94 K CB 1.022 33.589 32.500 0.112 0.000 0.966 94 K HN 0.686 nan 8.250 nan 0.000 0.480 95 W N 2.797 124.168 121.300 0.118 0.000 2.316 95 W HA 0.169 4.830 4.660 0.001 0.000 0.321 95 W C -0.784 175.820 176.519 0.143 0.000 1.203 95 W CA -0.390 57.042 57.345 0.144 0.000 1.214 95 W CB 0.730 30.305 29.460 0.192 0.000 1.169 95 W HN 0.412 nan 8.180 nan 0.000 0.561 96 D N 4.422 124.659 120.400 -0.271 0.000 2.620 96 D HA 0.235 4.876 4.640 0.001 0.000 0.252 96 D C 1.041 176.915 176.300 -0.710 0.000 1.207 96 D CA -0.461 53.260 54.000 -0.466 0.000 0.884 96 D CB 1.385 42.106 40.800 -0.132 0.000 1.262 96 D HN 0.506 nan 8.370 nan 0.000 0.552 97 R N 1.526 121.432 120.500 -0.990 0.000 2.159 97 R HA -0.173 4.168 4.340 0.001 0.000 0.252 97 R C 0.700 176.931 176.300 -0.116 0.000 1.144 97 R CA 1.892 57.704 56.100 -0.480 0.000 0.961 97 R CB -0.015 30.079 30.300 -0.343 0.000 0.877 97 R HN 0.451 nan 8.270 nan 0.000 0.444 98 D N -0.818 119.510 120.400 -0.121 0.000 2.324 98 D HA 0.118 4.759 4.640 0.001 0.000 0.235 98 D C 0.329 176.629 176.300 -0.000 0.000 1.095 98 D CA 0.665 54.643 54.000 -0.038 0.000 0.871 98 D CB 0.313 41.086 40.800 -0.046 0.000 0.906 98 D HN 0.224 nan 8.370 nan 0.000 0.522 99 M N 0.000 119.615 119.600 0.024 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.336 55.300 0.060 0.000 0.988 99 M CB 0.000 32.624 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411