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 3kww_1_B 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 0.000 176.142 176.117 0.042 0.000 1.063 1 I CA 0.000 61.305 61.300 0.009 0.000 1.566 1 I CB 0.000 38.009 38.000 0.015 0.000 1.214 2 Q N 1.831 121.682 119.800 0.085 0.000 2.389 2 Q HA 0.600 4.940 4.340 0.001 0.000 0.277 2 Q C -1.259 174.851 176.000 0.184 0.000 1.082 2 Q CA -0.722 55.184 55.803 0.172 0.000 0.810 2 Q CB 2.757 31.602 28.738 0.177 0.000 1.374 2 Q HN 0.108 nan 8.270 nan 0.000 0.422 3 R N 0.547 121.206 120.500 0.264 0.000 2.562 3 R HA 0.447 4.788 4.340 0.001 0.000 0.298 3 R C -0.588 175.826 176.300 0.190 0.000 0.961 3 R CA -0.624 55.598 56.100 0.202 0.000 0.881 3 R CB 2.084 32.492 30.300 0.180 0.000 1.159 3 R HN 0.397 nan 8.270 nan 0.000 0.450 4 T N 4.030 118.653 114.554 0.114 0.000 2.869 4 T HA 0.268 4.618 4.350 0.001 0.000 0.295 4 T C -2.147 172.554 174.700 0.001 0.000 0.987 4 T CA -1.780 60.342 62.100 0.037 0.000 1.109 4 T CB 0.687 69.590 68.868 0.058 0.000 0.932 4 T HN 0.326 nan 8.240 nan 0.000 0.518 5 P HA 0.203 nan 4.420 nan 0.000 0.271 5 P C -0.716 176.589 177.300 0.009 0.000 1.216 5 P CA -0.280 62.809 63.100 -0.019 0.000 0.771 5 P CB 0.511 32.041 31.700 -0.282 0.000 0.864 6 K N 2.844 123.278 120.400 0.056 0.000 2.270 6 K HA 0.423 4.743 4.320 0.001 0.000 0.276 6 K C 0.057 176.675 176.600 0.029 0.000 1.023 6 K CA -0.274 56.037 56.287 0.041 0.000 0.955 6 K CB 0.343 32.872 32.500 0.048 0.000 0.975 6 K HN 0.439 nan 8.250 nan 0.000 0.471 7 I N 2.524 123.121 120.570 0.046 0.000 2.447 7 I HA 0.177 4.347 4.170 0.001 0.000 0.287 7 I C -0.637 175.561 176.117 0.136 0.000 1.023 7 I CA -0.599 60.742 61.300 0.069 0.000 1.083 7 I CB 1.884 39.903 38.000 0.031 0.000 1.245 7 I HN 0.403 nan 8.210 nan 0.000 0.434 8 Q N 5.273 125.212 119.800 0.231 0.000 2.340 8 Q HA 0.666 5.007 4.340 0.001 0.000 0.268 8 Q C -1.338 174.927 176.000 0.442 0.000 1.031 8 Q CA -0.886 55.111 55.803 0.324 0.000 0.804 8 Q CB 3.524 32.459 28.738 0.328 0.000 1.286 8 Q HN 0.404 nan 8.270 nan 0.000 0.448 9 V N 3.743 123.901 119.914 0.406 0.000 2.448 9 V HA 0.635 4.755 4.120 0.001 0.000 0.295 9 V C -0.965 175.445 176.094 0.528 0.000 1.025 9 V CA -0.651 61.846 62.300 0.329 0.000 0.859 9 V CB 0.330 32.298 31.823 0.241 0.000 0.988 9 V HN 0.776 nan 8.190 nan 0.000 0.431 10 Y N 1.612 121.996 120.300 0.141 0.000 2.779 10 Y HA 0.763 5.314 4.550 0.000 0.000 0.340 10 Y C -0.457 175.409 175.900 -0.056 0.000 1.252 10 Y CA -1.238 56.985 58.100 0.206 0.000 1.072 10 Y CB 0.956 39.535 38.460 0.200 0.000 1.343 10 Y HN 0.554 nan 8.280 nan 0.000 0.450 11 S N 0.604 116.425 115.700 0.202 0.000 2.578 11 S HA 0.471 4.942 4.470 0.001 0.000 0.301 11 S C 0.660 175.359 174.600 0.165 0.000 1.091 11 S CA -0.540 57.700 58.200 0.067 0.000 1.032 11 S CB 2.319 65.662 63.200 0.238 0.000 1.064 11 S HN 1.050 nan 8.310 nan 0.000 0.508 12 R N 0.797 121.325 120.500 0.045 0.000 2.083 12 R HA -0.081 4.260 4.340 0.001 0.000 0.237 12 R C 0.127 176.307 176.300 -0.200 0.000 1.137 12 R CA 1.344 57.371 56.100 -0.121 0.000 0.951 12 R CB -0.224 29.898 30.300 -0.296 0.000 0.851 12 R HN 0.785 nan 8.270 nan 0.000 0.434 13 H N -0.494 118.677 119.070 0.168 0.000 2.616 13 H HA 0.331 4.887 4.556 0.000 0.000 0.353 13 H C -2.297 173.127 175.328 0.159 0.000 1.170 13 H CA -2.831 53.298 56.048 0.135 0.000 1.212 13 H CB 1.068 30.895 29.762 0.108 0.000 1.653 13 H HN 0.040 nan 8.280 nan 0.000 0.537 14 P HA -0.008 nan 4.420 nan 0.000 0.261 14 P C -0.562 176.865 177.300 0.212 0.000 1.183 14 P CA 0.121 63.346 63.100 0.210 0.000 0.761 14 P CB 0.144 31.931 31.700 0.145 0.000 0.785 15 A N 3.577 126.558 122.820 0.268 0.000 2.491 15 A HA 0.152 4.472 4.320 0.001 0.000 0.261 15 A C 0.324 178.006 177.584 0.162 0.000 1.101 15 A CA 0.222 52.428 52.037 0.282 0.000 0.772 15 A CB -0.371 18.956 19.000 0.546 0.000 1.043 15 A HN 0.570 nan 8.150 nan 0.000 0.501 16 E N 2.856 123.112 120.200 0.092 0.000 2.241 16 E HA 0.193 4.543 4.350 0.001 0.000 0.263 16 E C -0.959 175.653 176.600 0.020 0.000 0.882 16 E CA -0.868 55.562 56.400 0.050 0.000 0.769 16 E CB 0.720 30.436 29.700 0.026 0.000 1.185 16 E HN 0.738 nan 8.360 nan 0.000 0.415 17 N N 2.203 120.924 118.700 0.037 0.000 2.411 17 N HA 0.075 4.815 4.740 0.001 0.000 0.261 17 N C 0.785 176.293 175.510 -0.002 0.000 1.248 17 N CA 1.526 54.593 53.050 0.028 0.000 0.885 17 N CB 0.990 39.503 38.487 0.043 0.000 1.062 17 N HN 0.884 nan 8.380 nan 0.000 0.471 18 G N 1.160 109.946 108.800 -0.023 0.000 2.157 18 G HA2 -0.250 3.711 3.960 0.001 0.000 0.248 18 G HA3 -0.250 3.711 3.960 0.001 0.000 0.248 18 G C -0.218 174.646 174.900 -0.060 0.000 0.979 18 G CA -0.024 45.056 45.100 -0.034 0.000 0.650 18 G HN 0.494 nan 8.290 nan 0.000 0.529 19 K N 0.908 121.255 120.400 -0.088 0.000 2.358 19 K HA 0.535 4.856 4.320 0.001 0.000 0.260 19 K C 0.128 176.628 176.600 -0.166 0.000 0.956 19 K CA -0.436 55.793 56.287 -0.098 0.000 0.834 19 K CB 1.852 34.312 32.500 -0.066 0.000 1.102 19 K HN 0.187 nan 8.250 nan 0.000 0.431 20 S N 2.838 118.447 115.700 -0.152 0.000 2.552 20 S HA 0.044 4.514 4.470 0.001 0.000 0.289 20 S C 0.077 174.570 174.600 -0.178 0.000 1.304 20 S CA 0.204 58.284 58.200 -0.201 0.000 1.063 20 S CB 0.046 63.157 63.200 -0.149 0.000 0.848 20 S HN 0.664 nan 8.310 nan 0.000 0.499 21 N N 1.882 120.423 118.700 -0.265 0.000 3.316 21 N HA 0.502 5.243 4.740 0.001 0.000 0.300 21 N C -2.063 173.413 175.510 -0.056 0.000 1.567 21 N CA -0.597 52.422 53.050 -0.051 0.000 0.821 21 N CB 0.823 39.211 38.487 -0.165 0.000 1.748 21 N HN 0.523 nan 8.380 nan 0.000 0.603 22 F N 0.976 121.063 119.950 0.230 0.000 2.518 22 F HA 0.476 5.003 4.527 0.000 0.000 0.323 22 F C -0.100 175.677 175.800 -0.038 0.000 1.129 22 F CA -0.743 57.344 58.000 0.146 0.000 0.920 22 F CB 1.587 40.593 39.000 0.010 0.000 1.160 22 F HN 0.211 nan 8.300 nan 0.000 0.440 23 L N 5.233 126.278 121.223 -0.298 0.000 2.265 23 L HA 0.495 4.835 4.340 0.001 0.000 0.288 23 L C -0.809 175.795 176.870 -0.443 0.000 1.058 23 L CA -0.094 54.200 54.840 -0.910 0.000 0.809 23 L CB 0.164 41.239 42.059 -1.639 0.000 1.179 23 L HN 0.446 nan 8.230 nan 0.000 0.429 24 N N 3.694 122.069 118.700 -0.543 0.000 2.361 24 N HA 0.397 5.138 4.740 0.001 0.000 0.302 24 N C -1.407 173.865 175.510 -0.397 0.000 1.074 24 N CA -0.327 52.434 53.050 -0.483 0.000 0.850 24 N CB 1.859 39.773 38.487 -0.956 0.000 1.228 24 N HN 0.613 nan 8.380 nan 0.000 0.491 25 c N 3.763 122.322 118.600 -0.068 0.000 2.356 25 c HA 0.398 4.968 4.570 0.001 0.000 0.324 25 c C -0.994 173.282 174.090 0.309 0.000 1.167 25 c CA -0.759 55.623 56.329 0.089 0.000 1.420 25 c CB -1.338 41.199 42.510 0.044 0.000 2.036 25 c HN 0.656 nan 8.230 nan 0.000 0.435 26 Y N 6.803 127.259 120.300 0.260 0.000 2.404 26 Y HA 0.558 5.108 4.550 0.000 0.000 0.344 26 Y C 0.011 176.082 175.900 0.285 0.000 0.970 26 Y CA -0.561 57.737 58.100 0.329 0.000 1.180 26 Y CB 1.078 39.783 38.460 0.408 0.000 1.138 26 Y HN 0.656 nan 8.280 nan 0.000 0.510 27 V N 3.632 123.561 119.914 0.026 0.000 2.483 27 V HA 0.942 5.063 4.120 0.001 0.000 0.295 27 V C -0.431 175.673 176.094 0.017 0.000 1.035 27 V CA -0.274 62.021 62.300 -0.007 0.000 0.896 27 V CB 0.887 32.685 31.823 -0.041 0.000 0.986 27 V HN 0.829 nan 8.190 nan 0.000 0.447 28 S N 1.584 117.333 115.700 0.082 0.000 2.625 28 S HA 0.819 5.289 4.470 0.001 0.000 0.271 28 S C 0.603 175.310 174.600 0.179 0.000 1.161 28 S CA 0.053 58.290 58.200 0.062 0.000 0.820 28 S CB 1.119 64.145 63.200 -0.290 0.000 1.137 28 S HN 2.611 nan 8.310 nan 0.000 0.470 29 G N 0.275 109.121 108.800 0.076 0.000 2.155 29 G HA2 -0.205 3.755 3.960 0.001 0.000 0.257 29 G HA3 -0.205 3.755 3.960 0.001 0.000 0.257 29 G C -0.176 174.799 174.900 0.124 0.000 0.983 29 G CA 0.711 45.858 45.100 0.077 0.000 0.676 29 G HN 1.699 nan 8.290 nan 0.000 0.528 30 F N -0.732 119.262 119.950 0.075 0.000 2.440 30 F HA 0.903 5.430 4.527 0.000 0.000 0.328 30 F C 0.076 176.053 175.800 0.294 0.000 1.070 30 F CA -1.681 56.343 58.000 0.041 0.000 1.011 30 F CB 1.469 40.319 39.000 -0.250 0.000 1.226 30 F HN 0.169 nan 8.300 nan 0.000 0.491 31 H N 1.714 121.039 119.070 0.425 0.000 3.129 31 H HA 0.314 4.870 4.556 0.001 0.000 0.342 31 H C -2.996 172.626 175.328 0.490 0.000 1.092 31 H CA -1.486 54.840 56.048 0.463 0.000 1.310 31 H CB 3.034 32.931 29.762 0.226 0.000 1.932 31 H HN 0.485 nan 8.280 nan 0.000 0.507 32 P HA 0.035 nan 4.420 nan 0.000 0.293 32 P C 0.677 178.090 177.300 0.188 0.000 1.298 32 P CA -0.055 63.154 63.100 0.181 0.000 0.757 32 P CB 0.857 32.626 31.700 0.115 0.000 1.262 33 S N -2.598 112.929 115.700 -0.287 0.000 2.470 33 S HA -0.014 4.456 4.470 0.001 0.000 0.225 33 S C 0.503 175.090 174.600 -0.020 0.000 1.006 33 S CA 0.237 58.114 58.200 -0.537 0.000 0.934 33 S CB -0.907 61.441 63.200 -1.420 0.000 0.778 33 S HN 0.301 nan 8.310 nan 0.000 0.517 34 D N 1.719 122.094 120.400 -0.041 0.000 2.434 34 D HA 0.441 5.081 4.640 0.001 0.000 0.252 34 D C -0.520 175.788 176.300 0.013 0.000 1.185 34 D CA 0.588 54.567 54.000 -0.035 0.000 0.886 34 D CB 0.575 41.327 40.800 -0.079 0.000 1.148 34 D HN 0.422 nan 8.370 nan 0.000 0.483 35 I N 1.311 121.864 120.570 -0.028 0.000 2.841 35 I HA 0.210 4.380 4.170 0.001 0.000 0.298 35 I C -1.435 174.601 176.117 -0.134 0.000 1.304 35 I CA -0.820 60.419 61.300 -0.102 0.000 1.019 35 I CB 2.310 40.098 38.000 -0.352 0.000 1.282 35 I HN 0.052 nan 8.210 nan 0.000 0.432 36 E N 5.501 125.598 120.200 -0.172 0.000 2.165 36 E HA 0.644 4.994 4.350 0.001 0.000 0.266 36 E C -1.967 174.449 176.600 -0.308 0.000 0.889 36 E CA -0.458 55.827 56.400 -0.192 0.000 0.756 36 E CB 1.816 31.439 29.700 -0.127 0.000 1.131 36 E HN 0.311 nan 8.360 nan 0.000 0.411 37 V N 5.284 124.916 119.914 -0.470 0.000 2.482 37 V HA 0.403 4.523 4.120 0.001 0.000 0.295 37 V C -0.954 174.867 176.094 -0.455 0.000 1.026 37 V CA -0.912 61.001 62.300 -0.645 0.000 0.856 37 V CB 1.798 32.792 31.823 -1.381 0.000 1.001 37 V HN 0.731 nan 8.190 nan 0.000 0.424 38 D N 4.512 124.760 120.400 -0.254 0.000 2.350 38 D HA 0.589 5.230 4.640 0.001 0.000 0.245 38 D C -0.629 175.611 176.300 -0.100 0.000 1.036 38 D CA -0.355 53.564 54.000 -0.136 0.000 0.848 38 D CB 3.125 43.874 40.800 -0.085 0.000 1.307 38 D HN 0.297 nan 8.370 nan 0.000 0.469 39 L N 1.802 122.992 121.223 -0.054 0.000 2.289 39 L HA 0.431 4.771 4.340 0.001 0.000 0.285 39 L C -0.229 176.646 176.870 0.009 0.000 1.049 39 L CA -0.661 54.161 54.840 -0.030 0.000 0.804 39 L CB 1.010 43.042 42.059 -0.045 0.000 1.195 39 L HN 0.119 nan 8.230 nan 0.000 0.428 40 L N 3.885 125.130 121.223 0.037 0.000 2.329 40 L HA 0.544 4.884 4.340 0.001 0.000 0.279 40 L C -0.257 176.652 176.870 0.065 0.000 1.014 40 L CA -0.645 54.217 54.840 0.037 0.000 0.814 40 L CB 1.792 43.859 42.059 0.014 0.000 1.257 40 L HN 0.522 nan 8.230 nan 0.000 0.424 41 K N 3.515 123.913 120.400 -0.003 0.000 2.394 41 K HA 0.259 4.579 4.320 0.001 0.000 0.260 41 K C -0.381 176.116 176.600 -0.173 0.000 0.967 41 K CA -0.504 55.670 56.287 -0.188 0.000 0.855 41 K CB 0.675 33.139 32.500 -0.060 0.000 1.101 41 K HN 0.646 nan 8.250 nan 0.000 0.433 42 N N 3.354 121.917 118.700 -0.228 0.000 2.716 42 N HA -0.229 4.511 4.740 0.001 0.000 0.250 42 N C 0.563 176.034 175.510 -0.064 0.000 1.033 42 N CA 1.505 54.481 53.050 -0.124 0.000 0.727 42 N CB -1.254 37.169 38.487 -0.106 0.000 0.950 42 N HN 1.115 nan 8.380 nan 0.000 0.541 43 G N -1.175 107.596 108.800 -0.048 0.000 2.199 43 G HA2 -0.325 3.635 3.960 0.001 0.000 0.254 43 G HA3 -0.325 3.635 3.960 0.001 0.000 0.254 43 G C -0.176 174.712 174.900 -0.020 0.000 0.982 43 G CA 0.632 45.718 45.100 -0.024 0.000 0.632 43 G HN 0.556 nan 8.290 nan 0.000 0.529 44 E N 0.717 120.903 120.200 -0.024 0.000 2.166 44 E HA 0.481 4.831 4.350 0.001 0.000 0.275 44 E C 0.413 177.010 176.600 -0.005 0.000 0.941 44 E CA -0.910 55.481 56.400 -0.014 0.000 0.784 44 E CB 0.983 30.675 29.700 -0.013 0.000 1.115 44 E HN 0.304 nan 8.360 nan 0.000 0.399 45 R N 2.404 122.901 120.500 -0.004 0.000 2.538 45 R HA 0.105 4.446 4.340 0.001 0.000 0.282 45 R C 0.047 176.353 176.300 0.010 0.000 1.009 45 R CA 0.223 56.322 56.100 -0.001 0.000 1.063 45 R CB 0.142 30.437 30.300 -0.009 0.000 0.945 45 R HN 0.423 nan 8.270 nan 0.000 0.414 46 I N 2.186 122.768 120.570 0.019 0.000 2.441 46 I HA 0.036 4.206 4.170 0.001 0.000 0.287 46 I C 0.986 177.114 176.117 0.018 0.000 1.049 46 I CA 0.033 61.351 61.300 0.030 0.000 1.381 46 I CB 0.910 38.938 38.000 0.045 0.000 1.409 46 I HN 0.517 nan 8.210 nan 0.000 0.523 47 E N 5.832 126.043 120.200 0.018 0.000 2.349 47 E HA 0.150 4.501 4.350 0.001 0.000 0.265 47 E C -0.138 176.468 176.600 0.009 0.000 1.064 47 E CA -0.403 56.005 56.400 0.013 0.000 0.886 47 E CB 0.580 30.287 29.700 0.012 0.000 1.036 47 E HN 0.444 nan 8.360 nan 0.000 0.413 48 K N 0.178 120.581 120.400 0.006 0.000 3.281 48 K HA -0.144 4.176 4.320 0.001 0.000 0.295 48 K C -0.668 175.916 176.600 -0.027 0.000 1.233 48 K CA 0.265 56.549 56.287 -0.005 0.000 0.866 48 K CB -1.624 30.875 32.500 -0.002 0.000 1.265 48 K HN 0.283 nan 8.250 nan 0.000 0.482 49 V N 1.831 121.735 119.914 -0.017 0.000 2.585 49 V HA -0.019 4.101 4.120 0.001 0.000 0.296 49 V C 0.972 177.004 176.094 -0.102 0.000 1.035 49 V CA 0.626 62.899 62.300 -0.046 0.000 1.084 49 V CB 0.977 32.818 31.823 0.030 0.000 0.953 49 V HN 0.147 nan 8.190 nan 0.000 0.483 50 E N 4.036 124.016 120.200 -0.365 0.000 2.239 50 E HA 0.572 4.923 4.350 0.001 0.000 0.261 50 E C -0.732 175.480 176.600 -0.646 0.000 1.016 50 E CA -0.683 55.385 56.400 -0.555 0.000 0.882 50 E CB 1.609 30.846 29.700 -0.773 0.000 1.190 50 E HN 0.906 nan 8.360 nan 0.000 0.415 51 H N -1.877 116.882 119.070 -0.517 0.000 2.980 51 H HA 0.364 4.921 4.556 0.001 0.000 0.367 51 H C -0.809 174.453 175.328 -0.110 0.000 1.206 51 H CA -1.033 54.726 56.048 -0.481 0.000 1.126 51 H CB 1.033 30.144 29.762 -1.085 0.000 1.838 51 H HN 0.527 nan 8.280 nan 0.000 0.552 52 S N 1.193 116.957 115.700 0.107 0.000 2.600 52 S HA 0.074 4.544 4.470 0.001 0.000 0.265 52 S C -0.161 174.501 174.600 0.103 0.000 1.325 52 S CA -0.707 57.564 58.200 0.118 0.000 1.002 52 S CB 0.554 63.867 63.200 0.189 0.000 0.921 52 S HN 0.590 nan 8.310 nan 0.000 0.554 53 D N 0.832 121.271 120.400 0.064 0.000 2.382 53 D HA 0.171 4.811 4.640 0.001 0.000 0.245 53 D C 0.091 176.421 176.300 0.050 0.000 1.120 53 D CA -0.345 53.688 54.000 0.056 0.000 0.890 53 D CB 0.529 41.342 40.800 0.023 0.000 1.201 53 D HN 0.497 nan 8.370 nan 0.000 0.433 54 L N 1.975 123.231 121.223 0.055 0.000 2.584 54 L HA 0.053 4.393 4.340 0.001 0.000 0.272 54 L C 0.185 177.048 176.870 -0.011 0.000 1.195 54 L CA 1.048 55.906 54.840 0.030 0.000 0.920 54 L CB 0.114 42.189 42.059 0.027 0.000 1.173 54 L HN 0.268 nan 8.230 nan 0.000 0.489 55 S N 4.023 119.617 115.700 -0.178 0.000 2.685 55 S HA 0.870 5.341 4.470 0.001 0.000 0.282 55 S C -1.046 173.288 174.600 -0.444 0.000 1.159 55 S CA -0.543 57.442 58.200 -0.359 0.000 0.833 55 S CB 0.943 63.855 63.200 -0.481 0.000 1.151 55 S HN 0.513 nan 8.310 nan 0.000 0.485 56 F N -0.484 119.270 119.950 -0.327 0.000 2.643 56 F HA 0.849 5.376 4.527 0.001 0.000 0.314 56 F C -0.183 175.636 175.800 0.033 0.000 1.096 56 F CA -0.922 56.938 58.000 -0.234 0.000 0.953 56 F CB 0.914 39.690 39.000 -0.373 0.000 1.345 56 F HN 0.412 nan 8.300 nan 0.000 0.468 57 S N 0.328 116.206 115.700 0.296 0.000 2.694 57 S HA 0.328 4.799 4.470 0.001 0.000 0.278 57 S C 0.820 175.401 174.600 -0.032 0.000 1.152 57 S CA -0.938 57.349 58.200 0.145 0.000 1.010 57 S CB 1.245 64.508 63.200 0.105 0.000 1.104 57 S HN 0.697 nan 8.310 nan 0.000 0.547 58 K N 0.838 121.148 120.400 -0.149 0.000 2.209 58 K HA -0.118 4.202 4.320 0.001 0.000 0.204 58 K C 0.809 177.105 176.600 -0.506 0.000 1.048 58 K CA 1.450 57.541 56.287 -0.328 0.000 0.940 58 K CB -0.236 32.139 32.500 -0.207 0.000 0.729 58 K HN 0.620 nan 8.250 nan 0.000 0.451 59 D N -1.654 118.573 120.400 -0.288 0.000 2.328 59 D HA -0.112 4.528 4.640 0.001 0.000 0.226 59 D C -0.108 176.138 176.300 -0.089 0.000 1.066 59 D CA -0.098 53.783 54.000 -0.197 0.000 0.861 59 D CB -0.385 40.386 40.800 -0.049 0.000 0.912 59 D HN 0.353 nan 8.370 nan 0.000 0.521 60 W N -0.048 121.217 121.300 -0.060 0.000 1.440 60 W HA -0.293 4.367 4.660 0.000 0.000 0.242 60 W C 0.445 176.729 176.519 -0.391 0.000 0.991 60 W CA 0.499 57.686 57.345 -0.264 0.000 0.407 60 W CB -2.350 26.916 29.460 -0.323 0.000 1.999 60 W HN 0.194 nan 8.180 nan 0.000 1.219 61 S N 0.952 116.619 115.700 -0.055 0.000 2.576 61 S HA 0.552 5.023 4.470 0.001 0.000 0.276 61 S C -0.167 174.229 174.600 -0.341 0.000 1.339 61 S CA -0.543 57.569 58.200 -0.147 0.000 1.039 61 S CB 0.744 63.935 63.200 -0.015 0.000 0.902 61 S HN 0.069 nan 8.310 nan 0.000 0.516 62 F N 1.595 121.308 119.950 -0.394 0.000 2.370 62 F HA 0.554 5.081 4.527 0.000 0.000 0.324 62 F C 0.251 175.667 175.800 -0.640 0.000 1.116 62 F CA -0.626 57.005 58.000 -0.616 0.000 1.123 62 F CB 0.715 39.162 39.000 -0.922 0.000 1.238 62 F HN 0.753 nan 8.300 nan 0.000 0.536 63 Y N -0.439 119.822 120.300 -0.065 0.000 2.534 63 Y HA 0.849 5.399 4.550 0.000 0.000 0.345 63 Y C -1.986 174.082 175.900 0.282 0.000 1.031 63 Y CA -1.908 56.236 58.100 0.073 0.000 1.022 63 Y CB 1.188 39.698 38.460 0.083 0.000 1.292 63 Y HN 0.478 nan 8.280 nan 0.000 0.459 64 L N 3.569 125.123 121.223 0.551 0.000 2.466 64 L HA 0.500 4.840 4.340 0.001 0.000 0.258 64 L C -1.718 175.512 176.870 0.599 0.000 0.973 64 L CA -1.041 54.101 54.840 0.503 0.000 0.826 64 L CB 2.637 44.962 42.059 0.443 0.000 1.372 64 L HN 0.740 nan 8.230 nan 0.000 0.409 65 L N 2.215 123.747 121.223 0.514 0.000 2.287 65 L HA 0.542 4.882 4.340 0.001 0.000 0.287 65 L C -1.302 175.780 176.870 0.353 0.000 1.022 65 L CA 0.058 55.203 54.840 0.508 0.000 0.814 65 L CB 0.819 43.110 42.059 0.386 0.000 1.217 65 L HN 0.254 nan 8.230 nan 0.000 0.420 66 Y N 5.519 125.986 120.300 0.279 0.000 2.323 66 Y HA 0.598 5.149 4.550 0.001 0.000 0.331 66 Y C -0.553 175.441 175.900 0.157 0.000 1.092 66 Y CA -0.164 58.031 58.100 0.158 0.000 1.150 66 Y CB 1.283 39.775 38.460 0.054 0.000 1.200 66 Y HN 0.587 nan 8.280 nan 0.000 0.472 67 Y N -0.840 119.533 120.300 0.123 0.000 2.581 67 Y HA 0.755 5.305 4.550 -0.000 0.000 0.337 67 Y C -0.970 174.980 175.900 0.084 0.000 1.108 67 Y CA -1.193 56.938 58.100 0.052 0.000 1.033 67 Y CB 1.788 40.271 38.460 0.037 0.000 1.318 67 Y HN 0.549 nan 8.280 nan 0.000 0.459 68 T N 1.019 115.676 114.554 0.171 0.000 2.853 68 T HA 0.309 4.659 4.350 0.001 0.000 0.311 68 T C -1.429 173.296 174.700 0.043 0.000 1.307 68 T CA -0.758 61.408 62.100 0.110 0.000 1.019 68 T CB 1.515 70.373 68.868 -0.017 0.000 1.264 68 T HN 0.812 nan 8.240 nan 0.000 0.497 69 E N 1.724 121.841 120.200 -0.139 0.000 2.413 69 E HA 0.439 4.790 4.350 0.001 0.000 0.263 69 E C -0.718 175.832 176.600 -0.084 0.000 1.015 69 E CA 0.201 56.344 56.400 -0.427 0.000 0.916 69 E CB 0.393 29.843 29.700 -0.416 0.000 0.947 69 E HN 0.436 nan 8.360 nan 0.000 0.440 70 F N -1.502 118.212 119.950 -0.394 0.000 2.703 70 F HA 0.371 4.898 4.527 0.000 0.000 0.308 70 F C -1.352 174.296 175.800 -0.254 0.000 1.126 70 F CA -1.155 56.658 58.000 -0.312 0.000 0.959 70 F CB 1.159 39.858 39.000 -0.502 0.000 1.297 70 F HN 0.067 nan 8.300 nan 0.000 0.441 71 T N 3.943 118.253 114.554 -0.407 0.000 2.893 71 T HA 0.482 4.832 4.350 0.001 0.000 0.324 71 T C -2.840 171.652 174.700 -0.347 0.000 1.082 71 T CA -1.177 60.665 62.100 -0.429 0.000 0.983 71 T CB 0.968 69.732 68.868 -0.173 0.000 1.005 71 T HN 0.358 nan 8.240 nan 0.000 0.475 72 P HA 0.226 nan 4.420 nan 0.000 0.268 72 P C 0.134 177.490 177.300 0.093 0.000 1.204 72 P CA -0.104 62.946 63.100 -0.083 0.000 0.768 72 P CB 0.486 32.167 31.700 -0.031 0.000 0.842 73 T N -1.976 112.716 114.554 0.230 0.000 2.858 73 T HA 0.322 4.673 4.350 0.001 0.000 0.285 73 T C 1.134 175.932 174.700 0.163 0.000 1.052 73 T CA -0.676 61.514 62.100 0.149 0.000 1.009 73 T CB 1.314 70.249 68.868 0.113 0.000 1.241 73 T HN 0.424 nan 8.240 nan 0.000 0.542 74 E N 0.506 120.766 120.200 0.099 0.000 2.150 74 E HA -0.057 4.294 4.350 0.001 0.000 0.193 74 E C 1.617 178.261 176.600 0.072 0.000 0.985 74 E CA 0.715 57.160 56.400 0.075 0.000 0.814 74 E CB -0.127 29.599 29.700 0.044 0.000 0.752 74 E HN 0.608 nan 8.360 nan 0.000 0.466 75 K N 0.319 120.761 120.400 0.070 0.000 2.348 75 K HA 0.084 4.404 4.320 0.001 0.000 0.194 75 K C -0.137 176.489 176.600 0.045 0.000 1.052 75 K CA -0.060 56.255 56.287 0.047 0.000 1.004 75 K CB 0.465 32.983 32.500 0.030 0.000 0.873 75 K HN 0.074 nan 8.250 nan 0.000 0.523 76 D N 2.424 122.869 120.400 0.076 0.000 2.383 76 D HA -0.003 4.637 4.640 0.001 0.000 0.252 76 D C -0.370 175.926 176.300 -0.006 0.000 1.166 76 D CA 0.424 54.422 54.000 -0.003 0.000 0.879 76 D CB 1.328 42.146 40.800 0.029 0.000 1.164 76 D HN 0.014 nan 8.370 nan 0.000 0.462 77 E N 2.294 122.407 120.200 -0.145 0.000 2.156 77 E HA 0.233 4.583 4.350 0.001 0.000 0.279 77 E C -1.606 174.871 176.600 -0.205 0.000 0.965 77 E CA -0.468 55.903 56.400 -0.048 0.000 0.789 77 E CB 0.432 30.119 29.700 -0.020 0.000 1.098 77 E HN 0.237 nan 8.360 nan 0.000 0.397 78 Y N 2.341 122.803 120.300 0.270 0.000 2.429 78 Y HA 0.785 5.335 4.550 0.001 0.000 0.342 78 Y C 0.144 176.149 175.900 0.176 0.000 1.004 78 Y CA -0.598 57.618 58.100 0.194 0.000 1.075 78 Y CB 2.328 40.878 38.460 0.149 0.000 1.214 78 Y HN 0.659 nan 8.280 nan 0.000 0.455 79 A N 0.836 123.792 122.820 0.225 0.000 2.609 79 A HA 0.680 5.000 4.320 0.001 0.000 0.291 79 A C -1.792 175.833 177.584 0.069 0.000 1.096 79 A CA -0.739 51.384 52.037 0.144 0.000 0.684 79 A CB 1.110 20.166 19.000 0.094 0.000 1.282 79 A HN 0.816 nan 8.150 nan 0.000 0.412 80 c N 0.558 119.185 118.600 0.045 0.000 2.382 80 c HA 0.827 5.397 4.570 0.001 0.000 0.327 80 c C 0.154 174.228 174.090 -0.027 0.000 1.250 80 c CA -0.444 55.879 56.329 -0.011 0.000 1.707 80 c CB 0.445 42.948 42.510 -0.012 0.000 2.272 80 c HN 0.869 nan 8.230 nan 0.000 0.506 81 R N 4.357 124.818 120.500 -0.064 0.000 2.343 81 R HA 0.734 5.074 4.340 0.001 0.000 0.320 81 R C -1.666 174.563 176.300 -0.119 0.000 0.956 81 R CA -0.303 55.755 56.100 -0.070 0.000 0.836 81 R CB 1.171 31.436 30.300 -0.057 0.000 1.151 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 4.554 124.403 119.914 -0.108 0.000 2.487 82 V HA 0.392 4.513 4.120 0.001 0.000 0.298 82 V C -0.586 175.446 176.094 -0.104 0.000 1.028 82 V CA -0.960 61.252 62.300 -0.147 0.000 0.860 82 V CB 1.725 33.453 31.823 -0.158 0.000 0.991 82 V HN 0.721 nan 8.190 nan 0.000 0.427 83 N N 2.507 121.141 118.700 -0.109 0.000 2.269 83 N HA 0.543 5.283 4.740 0.001 0.000 0.304 83 N C -1.283 174.217 175.510 -0.018 0.000 1.072 83 N CA -0.404 52.611 53.050 -0.058 0.000 0.802 83 N CB 1.726 40.176 38.487 -0.062 0.000 1.348 83 N HN 0.908 nan 8.380 nan 0.000 0.484 84 H N 1.463 120.468 119.070 -0.107 0.000 3.042 84 H HA 0.166 4.722 4.556 0.000 0.000 0.346 84 H C 0.092 175.397 175.328 -0.039 0.000 1.294 84 H CA -0.493 55.498 56.048 -0.094 0.000 1.141 84 H CB 1.747 31.441 29.762 -0.114 0.000 1.872 84 H HN 0.263 nan 8.280 nan 0.000 0.541 85 V N 2.900 122.509 119.914 -0.508 0.000 2.568 85 V HA -0.236 3.884 4.120 0.001 0.000 0.253 85 V C 2.163 178.219 176.094 -0.063 0.000 1.072 85 V CA 3.087 65.231 62.300 -0.259 0.000 1.084 85 V CB -0.622 31.033 31.823 -0.280 0.000 0.676 85 V HN 0.919 nan 8.190 nan 0.000 0.469 86 T N -1.975 112.642 114.554 0.104 0.000 2.995 86 T HA 0.067 4.417 4.350 0.001 0.000 0.269 86 T C 0.693 175.461 174.700 0.113 0.000 1.091 86 T CA 0.460 62.669 62.100 0.183 0.000 1.128 86 T CB -0.368 68.689 68.868 0.315 0.000 0.891 86 T HN 0.372 nan 8.240 nan 0.000 0.492 87 L N 2.565 123.849 121.223 0.101 0.000 2.275 87 L HA 0.383 4.724 4.340 0.001 0.000 0.288 87 L C 1.582 178.466 176.870 0.024 0.000 1.046 87 L CA -0.629 54.243 54.840 0.055 0.000 0.805 87 L CB 1.652 43.739 42.059 0.048 0.000 1.193 87 L HN 0.193 nan 8.230 nan 0.000 0.426 88 S N 1.386 117.097 115.700 0.017 0.000 2.436 88 S HA 0.014 4.485 4.470 0.001 0.000 0.228 88 S C 0.547 175.146 174.600 -0.000 0.000 1.014 88 S CA 0.187 58.390 58.200 0.006 0.000 0.950 88 S CB 0.074 63.279 63.200 0.007 0.000 0.784 88 S HN 0.674 nan 8.310 nan 0.000 0.504 89 Q N 1.013 120.814 119.800 0.001 0.000 2.389 89 Q HA 0.590 4.930 4.340 0.001 0.000 0.277 89 Q C -3.117 172.878 176.000 -0.008 0.000 1.082 89 Q CA -2.038 53.762 55.803 -0.005 0.000 0.810 89 Q CB 1.742 30.478 28.738 -0.003 0.000 1.374 89 Q HN 0.054 nan 8.270 nan 0.000 0.422 90 P HA -0.011 nan 4.420 nan 0.000 0.265 90 P C -1.117 176.171 177.300 -0.020 0.000 1.193 90 P CA -0.033 63.053 63.100 -0.025 0.000 0.765 90 P CB 0.466 32.147 31.700 -0.032 0.000 0.823 91 K N 3.884 124.269 120.400 -0.025 0.000 2.240 91 K HA 0.381 4.701 4.320 0.001 0.000 0.271 91 K C -0.562 176.027 176.600 -0.017 0.000 1.018 91 K CA -0.529 55.749 56.287 -0.016 0.000 0.874 91 K CB 0.294 32.786 32.500 -0.013 0.000 1.098 91 K HN 0.410 nan 8.250 nan 0.000 0.458 92 I N 4.680 125.247 120.570 -0.004 0.000 2.331 92 I HA 0.199 4.369 4.170 0.001 0.000 0.292 92 I C -0.568 175.562 176.117 0.023 0.000 0.998 92 I CA -1.029 60.274 61.300 0.005 0.000 1.267 92 I CB 1.664 39.669 38.000 0.007 0.000 1.386 92 I HN 0.208 nan 8.210 nan 0.000 0.476 93 V N 6.735 126.671 119.914 0.036 0.000 2.409 93 V HA 0.308 4.428 4.120 0.001 0.000 0.291 93 V C 0.100 176.253 176.094 0.098 0.000 1.020 93 V CA -0.974 61.364 62.300 0.064 0.000 0.848 93 V CB 1.454 33.319 31.823 0.071 0.000 0.990 93 V HN 0.643 nan 8.190 nan 0.000 0.430 94 K N 3.029 123.492 120.400 0.106 0.000 2.237 94 K HA 0.208 4.529 4.320 0.001 0.000 0.270 94 K C -0.557 176.179 176.600 0.227 0.000 1.015 94 K CA -0.470 55.905 56.287 0.147 0.000 0.949 94 K CB 1.179 33.738 32.500 0.099 0.000 0.976 94 K HN 0.686 nan 8.250 nan 0.000 0.472 95 W N 4.063 125.420 121.300 0.095 0.000 2.356 95 W HA 0.050 4.711 4.660 0.001 0.000 0.311 95 W C -0.581 176.010 176.519 0.121 0.000 1.328 95 W CA -0.175 57.238 57.345 0.113 0.000 1.251 95 W CB 0.310 29.846 29.460 0.127 0.000 1.280 95 W HN 0.418 nan 8.180 nan 0.000 0.524 96 D N 5.719 125.971 120.400 -0.247 0.000 2.425 96 D HA 0.168 4.808 4.640 0.001 0.000 0.240 96 D C 1.341 177.304 176.300 -0.562 0.000 1.080 96 D CA -0.579 53.181 54.000 -0.400 0.000 0.836 96 D CB 1.200 41.923 40.800 -0.127 0.000 1.125 96 D HN 0.652 nan 8.370 nan 0.000 0.525 97 R N 2.104 122.117 120.500 -0.812 0.000 2.285 97 R HA -0.015 4.326 4.340 0.001 0.000 0.213 97 R C -0.282 175.971 176.300 -0.079 0.000 1.068 97 R CA 0.707 56.549 56.100 -0.431 0.000 1.004 97 R CB 0.091 30.140 30.300 -0.418 0.000 0.873 97 R HN 0.163 nan 8.270 nan 0.000 0.467 98 D N 0.180 120.520 120.400 -0.100 0.000 2.358 98 D HA 0.175 4.816 4.640 0.001 0.000 0.224 98 D C 0.201 176.505 176.300 0.007 0.000 1.123 98 D CA 0.409 54.394 54.000 -0.025 0.000 0.833 98 D CB 0.370 41.147 40.800 -0.037 0.000 0.946 98 D HN 0.187 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.641 32.600 0.069 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411