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 2ck2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSDVPRDIEV VAVTPTSALI SWDAPAVTIR YIRLTYGETG GNSPVQEITL DATA SEQUENCE PGSKSTYTIS GLKPGTDYTV TLYSVTGRGX XPASSKPASI NFRTEI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.312 62.300 0.019 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 S N 0.618 116.332 115.700 0.023 0.000 2.603 2 S HA -0.092 4.369 4.470 -0.014 0.000 0.229 2 S C 0.821 175.439 174.600 0.031 0.000 0.972 2 S CA 1.600 59.815 58.200 0.026 0.000 0.935 2 S CB -0.672 62.540 63.200 0.021 0.000 0.769 2 S HN 0.988 nan 8.310 nan 0.000 0.536 3 D N 0.588 121.007 120.400 0.032 0.000 2.389 3 D HA 0.139 4.771 4.640 -0.014 0.000 0.206 3 D C 0.242 176.569 176.300 0.046 0.000 1.055 3 D CA -0.268 53.755 54.000 0.037 0.000 0.856 3 D CB -0.367 40.454 40.800 0.036 0.000 0.957 3 D HN 0.287 nan 8.370 nan 0.000 0.509 4 V N 1.898 121.838 119.914 0.043 0.000 2.614 4 V HA 0.222 4.334 4.120 -0.014 0.000 0.291 4 V C -2.023 174.100 176.094 0.047 0.000 1.049 4 V CA -1.437 60.888 62.300 0.043 0.000 1.038 4 V CB 0.892 32.738 31.823 0.037 0.000 0.980 4 V HN -0.008 nan 8.190 nan 0.000 0.481 5 P HA 0.150 nan 4.420 nan 0.000 0.266 5 P C -0.453 176.907 177.300 0.100 0.000 1.195 5 P CA 0.166 63.298 63.100 0.053 0.000 0.768 5 P CB 0.421 32.033 31.700 -0.146 0.000 0.838 6 R N 2.079 122.681 120.500 0.170 0.000 2.486 6 R HA 0.227 4.559 4.340 -0.014 0.000 0.286 6 R C -0.126 176.274 176.300 0.167 0.000 0.999 6 R CA -0.708 55.475 56.100 0.139 0.000 0.993 6 R CB 0.371 30.736 30.300 0.110 0.000 1.084 6 R HN 0.515 nan 8.270 nan 0.000 0.487 7 D N 2.099 122.570 120.400 0.118 0.000 2.886 7 D HA -0.214 4.418 4.640 -0.014 0.000 0.221 7 D C -0.223 176.171 176.300 0.157 0.000 1.227 7 D CA 0.949 55.016 54.000 0.112 0.000 0.746 7 D CB -0.733 40.117 40.800 0.084 0.000 0.935 7 D HN 0.444 nan 8.370 nan 0.000 0.399 8 I N 0.771 121.442 120.570 0.168 0.000 2.683 8 I HA -0.017 4.144 4.170 -0.014 0.000 0.286 8 I C 1.004 177.217 176.117 0.161 0.000 1.175 8 I CA 0.871 62.298 61.300 0.211 0.000 1.429 8 I CB 0.528 38.612 38.000 0.141 0.000 1.371 8 I HN 0.142 nan 8.210 nan 0.000 0.569 9 E N 5.341 125.643 120.200 0.169 0.000 2.340 9 E HA 0.436 4.778 4.350 -0.014 0.000 0.273 9 E C -1.637 175.002 176.600 0.065 0.000 0.891 9 E CA -0.765 55.695 56.400 0.100 0.000 0.757 9 E CB 2.421 32.161 29.700 0.067 0.000 1.231 9 E HN 0.312 nan 8.360 nan 0.000 0.439 10 V N 4.925 124.853 119.914 0.024 0.000 2.304 10 V HA 0.073 4.185 4.120 -0.014 0.000 0.262 10 V C 1.107 177.162 176.094 -0.064 0.000 1.061 10 V CA -0.223 62.037 62.300 -0.067 0.000 0.872 10 V CB 0.717 32.508 31.823 -0.054 0.000 1.077 10 V HN 0.675 nan 8.190 nan 0.000 0.480 11 V N 3.642 123.508 119.914 -0.079 0.000 2.323 11 V HA 0.123 4.235 4.120 -0.014 0.000 0.244 11 V C 1.036 177.083 176.094 -0.079 0.000 1.041 11 V CA 1.868 64.127 62.300 -0.068 0.000 1.025 11 V CB -0.143 31.636 31.823 -0.074 0.000 0.656 11 V HN 0.912 nan 8.190 nan 0.000 0.451 12 A N -1.406 121.344 122.820 -0.117 0.000 2.589 12 A HA 0.696 5.008 4.320 -0.014 0.000 0.296 12 A C -1.422 176.069 177.584 -0.155 0.000 1.062 12 A CA -0.331 51.642 52.037 -0.106 0.000 0.686 12 A CB 1.849 20.798 19.000 -0.086 0.000 1.282 12 A HN -0.050 nan 8.150 nan 0.000 0.404 13 V N 0.874 120.722 119.914 -0.110 0.000 2.962 13 V HA 0.889 5.000 4.120 -0.014 0.000 0.313 13 V C 0.379 176.448 176.094 -0.042 0.000 1.099 13 V CA 0.237 62.475 62.300 -0.105 0.000 0.971 13 V CB 2.398 34.198 31.823 -0.039 0.000 1.028 13 V HN 1.501 nan 8.190 nan 0.000 0.430 14 T N 0.518 115.056 114.554 -0.026 0.000 2.716 14 T HA 0.514 4.856 4.350 -0.014 0.000 0.286 14 T C -2.557 172.162 174.700 0.030 0.000 1.052 14 T CA -1.847 60.250 62.100 -0.006 0.000 1.024 14 T CB 1.969 70.820 68.868 -0.028 0.000 1.349 14 T HN 0.324 nan 8.240 nan 0.000 0.525 15 P HA 0.059 nan 4.420 nan 0.000 0.222 15 P C 1.059 178.397 177.300 0.063 0.000 1.147 15 P CA 1.247 64.380 63.100 0.055 0.000 0.790 15 P CB -0.004 31.720 31.700 0.039 0.000 0.780 16 T N -6.135 108.436 114.554 0.027 0.000 3.209 16 T HA 0.338 4.679 4.350 -0.014 0.000 0.295 16 T C 0.225 174.896 174.700 -0.049 0.000 0.977 16 T CA -0.189 61.916 62.100 0.009 0.000 0.922 16 T CB -0.387 68.485 68.868 0.007 0.000 1.152 16 T HN 0.091 nan 8.240 nan 0.000 0.527 17 S N 0.016 115.678 115.700 -0.063 0.000 2.625 17 S HA 0.896 5.357 4.470 -0.014 0.000 0.271 17 S C -1.466 173.029 174.600 -0.174 0.000 1.161 17 S CA -0.608 57.511 58.200 -0.137 0.000 0.820 17 S CB 1.645 64.762 63.200 -0.138 0.000 1.137 17 S HN 1.196 nan 8.310 nan 0.000 0.470 18 A N 0.655 123.307 122.820 -0.280 0.000 2.513 18 A HA 0.665 4.977 4.320 -0.014 0.000 0.296 18 A C -1.615 175.759 177.584 -0.351 0.000 1.052 18 A CA -0.592 51.194 52.037 -0.417 0.000 0.714 18 A CB 1.372 19.836 19.000 -0.895 0.000 1.279 18 A HN 1.399 nan 8.150 nan 0.000 0.397 19 L N 4.228 125.282 121.223 -0.282 0.000 2.260 19 L HA 0.606 4.938 4.340 -0.014 0.000 0.289 19 L C -0.902 175.880 176.870 -0.146 0.000 1.057 19 L CA -0.398 54.325 54.840 -0.196 0.000 0.811 19 L CB 0.278 42.244 42.059 -0.155 0.000 1.184 19 L HN 0.524 nan 8.230 nan 0.000 0.429 20 I N 3.899 124.448 120.570 -0.035 0.000 2.412 20 I HA 0.499 4.661 4.170 -0.014 0.000 0.296 20 I C 0.311 176.548 176.117 0.201 0.000 0.987 20 I CA -0.226 61.145 61.300 0.119 0.000 1.180 20 I CB 1.314 39.467 38.000 0.255 0.000 1.340 20 I HN 0.676 nan 8.210 nan 0.000 0.455 21 S N 5.468 121.289 115.700 0.202 0.000 2.632 21 S HA 0.880 5.341 4.470 -0.014 0.000 0.289 21 S C -1.806 172.968 174.600 0.290 0.000 1.115 21 S CA -0.399 57.812 58.200 0.019 0.000 0.889 21 S CB 1.724 64.873 63.200 -0.084 0.000 1.116 21 S HN 0.633 nan 8.310 nan 0.000 0.486 22 W N 0.939 122.248 121.300 0.014 0.000 2.986 22 W HA 0.583 5.235 4.660 -0.013 0.000 0.345 22 W C -2.123 174.404 176.519 0.014 0.000 1.191 22 W CA -0.681 56.675 57.345 0.017 0.000 1.170 22 W CB -0.055 29.420 29.460 0.025 0.000 1.438 22 W HN 0.371 nan 8.180 nan 0.000 0.567 23 D N 1.434 121.957 120.400 0.205 0.000 2.168 23 D HA 0.502 5.133 4.640 -0.014 0.000 0.246 23 D C -0.045 176.393 176.300 0.230 0.000 1.050 23 D CA -0.232 53.826 54.000 0.097 0.000 0.857 23 D CB 1.962 42.806 40.800 0.074 0.000 1.169 23 D HN 0.714 nan 8.370 nan 0.000 0.453 24 A N 3.416 126.322 122.820 0.143 0.000 2.477 24 A HA 0.346 4.657 4.320 -0.014 0.000 0.246 24 A C -1.941 175.717 177.584 0.124 0.000 1.078 24 A CA -0.795 51.348 52.037 0.176 0.000 0.770 24 A CB -0.258 18.801 19.000 0.099 0.000 1.011 24 A HN 0.351 nan 8.150 nan 0.000 0.494 25 P HA 0.108 nan 4.420 nan 0.000 0.271 25 P C 0.732 178.063 177.300 0.053 0.000 1.233 25 P CA 0.514 63.660 63.100 0.077 0.000 0.789 25 P CB 0.733 32.472 31.700 0.066 0.000 0.951 26 A N 1.704 124.548 122.820 0.040 0.000 2.015 26 A HA 0.000 4.312 4.320 -0.014 0.000 0.219 26 A C 1.239 178.837 177.584 0.022 0.000 1.163 26 A CA 1.304 53.358 52.037 0.028 0.000 0.646 26 A CB -1.179 17.835 19.000 0.023 0.000 0.806 26 A HN 0.534 nan 8.150 nan 0.000 0.448 27 V N -2.409 117.518 119.914 0.023 0.000 2.834 27 V HA 0.467 4.578 4.120 -0.014 0.000 0.301 27 V C 0.199 176.301 176.094 0.012 0.000 1.066 27 V CA -0.657 61.652 62.300 0.015 0.000 1.052 27 V CB 0.528 32.360 31.823 0.015 0.000 1.021 27 V HN 0.184 nan 8.190 nan 0.000 0.480 28 T N 5.975 120.530 114.554 0.002 0.000 2.853 28 T HA 0.497 4.839 4.350 -0.014 0.000 0.298 28 T C 0.063 174.752 174.700 -0.019 0.000 0.978 28 T CA 0.458 62.552 62.100 -0.009 0.000 1.152 28 T CB -0.204 68.654 68.868 -0.016 0.000 0.914 28 T HN 0.897 nan 8.240 nan 0.000 0.539 29 I N -0.134 120.418 120.570 -0.029 0.000 2.934 29 I HA 0.613 4.774 4.170 -0.014 0.000 0.306 29 I C 0.713 176.752 176.117 -0.131 0.000 1.110 29 I CA -1.325 59.944 61.300 -0.052 0.000 1.019 29 I CB 2.404 40.397 38.000 -0.012 0.000 1.227 29 I HN 0.329 nan 8.210 nan 0.000 0.434 30 R N 1.764 122.115 120.500 -0.247 0.000 2.087 30 R HA 0.281 4.612 4.340 -0.014 0.000 0.216 30 R C -0.547 175.322 176.300 -0.718 0.000 1.114 30 R CA 0.831 56.585 56.100 -0.576 0.000 1.002 30 R CB 0.195 29.978 30.300 -0.863 0.000 0.903 30 R HN 0.652 nan 8.270 nan 0.000 0.445 31 Y N -0.862 119.436 120.300 -0.004 0.000 2.609 31 Y HA 0.457 4.999 4.550 -0.014 0.000 0.342 31 Y C -0.287 175.567 175.900 -0.077 0.000 1.058 31 Y CA -1.308 56.772 58.100 -0.033 0.000 1.055 31 Y CB 1.724 40.152 38.460 -0.054 0.000 1.292 31 Y HN -0.237 nan 8.280 nan 0.000 0.476 32 I N 2.508 123.118 120.570 0.068 0.000 2.406 32 I HA 0.369 4.530 4.170 -0.014 0.000 0.290 32 I C -0.616 175.340 176.117 -0.268 0.000 0.999 32 I CA -0.975 60.250 61.300 -0.125 0.000 1.124 32 I CB 1.569 39.522 38.000 -0.079 0.000 1.289 32 I HN 0.570 nan 8.210 nan 0.000 0.441 33 R N 6.367 126.543 120.500 -0.541 0.000 2.229 33 R HA 0.503 4.834 4.340 -0.014 0.000 0.332 33 R C -0.842 175.136 176.300 -0.537 0.000 0.989 33 R CA -0.693 55.020 56.100 -0.644 0.000 0.842 33 R CB 2.019 31.585 30.300 -1.224 0.000 1.119 33 R HN 0.534 nan 8.270 nan 0.000 0.456 34 L N 2.644 123.649 121.223 -0.364 0.000 2.319 34 L HA 0.444 4.776 4.340 -0.014 0.000 0.281 34 L C -0.852 175.947 176.870 -0.118 0.000 1.005 34 L CA -0.207 54.474 54.840 -0.266 0.000 0.828 34 L CB 1.824 43.687 42.059 -0.328 0.000 1.227 34 L HN 0.463 nan 8.230 nan 0.000 0.415 35 T N 4.081 118.616 114.554 -0.031 0.000 2.807 35 T HA 0.558 4.900 4.350 -0.014 0.000 0.279 35 T C -1.209 173.564 174.700 0.122 0.000 0.993 35 T CA -0.257 61.841 62.100 -0.003 0.000 0.970 35 T CB 1.119 69.987 68.868 -0.001 0.000 0.950 35 T HN 0.512 nan 8.240 nan 0.000 0.441 36 Y N -0.139 120.196 120.300 0.059 0.000 2.553 36 Y HA 0.916 5.457 4.550 -0.015 0.000 0.347 36 Y C -0.196 175.783 175.900 0.132 0.000 1.019 36 Y CA -1.250 56.919 58.100 0.116 0.000 1.032 36 Y CB 1.560 40.114 38.460 0.156 0.000 1.284 36 Y HN 0.942 nan 8.280 nan 0.000 0.466 37 G N 0.783 109.786 108.800 0.338 0.000 2.523 37 G HA2 0.355 4.307 3.960 -0.014 0.000 0.291 37 G HA3 0.355 4.307 3.960 -0.014 0.000 0.291 37 G C -2.000 173.059 174.900 0.264 0.000 1.450 37 G CA -1.265 43.989 45.100 0.258 0.000 0.790 37 G HN 0.724 nan 8.290 nan 0.000 0.496 38 E N 0.808 121.056 120.200 0.079 0.000 2.376 38 E HA 0.276 4.618 4.350 -0.014 0.000 0.266 38 E C 0.133 176.645 176.600 -0.146 0.000 1.009 38 E CA 0.188 56.440 56.400 -0.248 0.000 0.902 38 E CB 0.579 30.108 29.700 -0.285 0.000 0.972 38 E HN 0.332 nan 8.360 nan 0.000 0.439 39 T N 2.242 116.683 114.554 -0.188 0.000 2.902 39 T HA 0.187 4.528 4.350 -0.014 0.000 0.301 39 T C 0.783 175.425 174.700 -0.096 0.000 1.012 39 T CA 0.322 62.356 62.100 -0.109 0.000 1.151 39 T CB 0.495 69.294 68.868 -0.116 0.000 0.946 39 T HN 0.758 nan 8.240 nan 0.000 0.542 40 G N 2.158 110.923 108.800 -0.059 0.000 2.222 40 G HA2 0.199 4.150 3.960 -0.014 0.000 0.234 40 G HA3 0.199 4.150 3.960 -0.014 0.000 0.234 40 G C 0.235 175.099 174.900 -0.060 0.000 0.698 40 G CA -0.180 44.889 45.100 -0.050 0.000 1.094 40 G HN 1.204 nan 8.290 nan 0.000 0.316 41 G N 0.394 109.164 108.800 -0.049 0.000 2.601 41 G HA2 0.546 4.498 3.960 -0.014 0.000 0.291 41 G HA3 0.546 4.498 3.960 -0.014 0.000 0.291 41 G C 0.152 175.032 174.900 -0.032 0.000 1.456 41 G CA -0.373 44.698 45.100 -0.049 0.000 0.804 41 G HN 0.257 nan 8.290 nan 0.000 0.499 42 N N -0.153 118.531 118.700 -0.027 0.000 2.270 42 N HA 0.097 4.829 4.740 -0.014 0.000 0.198 42 N C 0.703 176.205 175.510 -0.014 0.000 1.117 42 N CA 0.101 53.140 53.050 -0.019 0.000 0.845 42 N CB 0.949 39.426 38.487 -0.016 0.000 0.980 42 N HN 0.389 nan 8.380 nan 0.000 0.486 43 S N 2.051 117.742 115.700 -0.013 0.000 2.565 43 S HA 0.264 4.726 4.470 -0.014 0.000 0.276 43 S C -2.157 172.444 174.600 0.002 0.000 1.326 43 S CA -1.116 57.084 58.200 0.001 0.000 1.045 43 S CB 0.578 63.785 63.200 0.010 0.000 0.918 43 S HN 0.106 nan 8.310 nan 0.000 0.505 44 P HA 0.033 nan 4.420 nan 0.000 0.266 44 P C -1.118 176.164 177.300 -0.030 0.000 1.186 44 P CA -0.147 62.944 63.100 -0.014 0.000 0.767 44 P CB 0.194 31.887 31.700 -0.012 0.000 0.820 45 V N 3.263 123.141 119.914 -0.061 0.000 2.334 45 V HA 0.242 4.354 4.120 -0.014 0.000 0.281 45 V C 0.544 176.521 176.094 -0.195 0.000 1.016 45 V CA -0.459 61.776 62.300 -0.108 0.000 0.832 45 V CB 0.676 32.461 31.823 -0.063 0.000 0.999 45 V HN 0.568 nan 8.190 nan 0.000 0.439 46 Q N 3.361 122.924 119.800 -0.396 0.000 2.261 46 Q HA 0.454 4.786 4.340 -0.014 0.000 0.252 46 Q C -0.354 175.398 176.000 -0.413 0.000 0.915 46 Q CA -0.341 55.209 55.803 -0.421 0.000 0.915 46 Q CB 1.526 29.974 28.738 -0.483 0.000 1.204 46 Q HN 0.858 nan 8.270 nan 0.000 0.421 47 E N 4.404 124.476 120.200 -0.214 0.000 2.222 47 E HA 0.510 4.851 4.350 -0.014 0.000 0.267 47 E C -1.277 175.249 176.600 -0.124 0.000 0.884 47 E CA -0.796 55.514 56.400 -0.149 0.000 0.764 47 E CB 1.109 30.751 29.700 -0.097 0.000 1.169 47 E HN 0.644 nan 8.360 nan 0.000 0.413 48 I N 0.233 120.714 120.570 -0.148 0.000 2.608 48 I HA 0.559 4.720 4.170 -0.014 0.000 0.295 48 I C -0.867 175.123 176.117 -0.212 0.000 1.049 48 I CA -0.724 60.476 61.300 -0.167 0.000 1.063 48 I CB 2.466 40.325 38.000 -0.235 0.000 1.248 48 I HN 0.254 nan 8.210 nan 0.000 0.424 49 T N 6.645 121.092 114.554 -0.178 0.000 2.771 49 T HA 0.665 5.006 4.350 -0.014 0.000 0.281 49 T C -0.219 174.414 174.700 -0.111 0.000 0.982 49 T CA -0.387 61.604 62.100 -0.182 0.000 0.978 49 T CB 1.170 69.895 68.868 -0.239 0.000 0.930 49 T HN 0.403 nan 8.240 nan 0.000 0.447 50 L N 4.016 125.208 121.223 -0.051 0.000 2.319 50 L HA 0.546 4.878 4.340 -0.014 0.000 0.267 50 L C -2.422 174.540 176.870 0.154 0.000 1.011 50 L CA -2.923 51.946 54.840 0.049 0.000 0.818 50 L CB 1.804 43.910 42.059 0.078 0.000 1.316 50 L HN 0.317 nan 8.230 nan 0.000 0.432 51 P HA 0.033 nan 4.420 nan 0.000 0.268 51 P C 0.651 178.036 177.300 0.142 0.000 1.204 51 P CA 0.014 63.216 63.100 0.170 0.000 0.768 51 P CB 0.841 32.612 31.700 0.118 0.000 0.842 52 G N 1.932 110.781 108.800 0.082 0.000 2.516 52 G HA2 -0.241 3.711 3.960 -0.014 0.000 0.221 52 G HA3 -0.241 3.711 3.960 -0.014 0.000 0.221 52 G C 1.177 176.133 174.900 0.093 0.000 1.107 52 G CA 0.942 46.081 45.100 0.064 0.000 0.747 52 G HN 0.574 nan 8.290 nan 0.000 0.567 53 S N -1.190 114.555 115.700 0.074 0.000 2.548 53 S HA 0.224 4.685 4.470 -0.014 0.000 0.215 53 S C 0.865 175.495 174.600 0.050 0.000 0.976 53 S CA -0.165 58.066 58.200 0.053 0.000 0.908 53 S CB 0.268 63.482 63.200 0.024 0.000 0.781 53 S HN 0.326 nan 8.310 nan 0.000 0.519 54 K N 2.326 122.787 120.400 0.101 0.000 2.322 54 K HA 0.249 4.560 4.320 -0.014 0.000 0.283 54 K C 0.609 177.199 176.600 -0.017 0.000 1.042 54 K CA 0.323 56.652 56.287 0.069 0.000 0.958 54 K CB 0.556 33.153 32.500 0.162 0.000 0.984 54 K HN 0.269 nan 8.250 nan 0.000 0.473 55 S N 0.947 116.428 115.700 -0.364 0.000 2.559 55 S HA 0.076 4.537 4.470 -0.014 0.000 0.226 55 S C -0.001 173.670 174.600 -1.548 0.000 1.000 55 S CA -0.050 57.547 58.200 -1.005 0.000 0.948 55 S CB 0.099 62.944 63.200 -0.592 0.000 0.870 55 S HN 0.709 nan 8.310 nan 0.000 0.497 56 T N -1.643 112.345 114.554 -0.944 0.000 2.843 56 T HA 0.688 5.030 4.350 -0.014 0.000 0.302 56 T C -1.685 173.017 174.700 0.003 0.000 1.232 56 T CA -0.707 61.046 62.100 -0.579 0.000 1.009 56 T CB 1.893 70.589 68.868 -0.287 0.000 1.254 56 T HN 0.314 nan 8.240 nan 0.000 0.504 57 Y N -0.134 120.199 120.300 0.054 0.000 2.474 57 Y HA 0.521 5.062 4.550 -0.015 0.000 0.326 57 Y C -1.292 174.627 175.900 0.032 0.000 1.160 57 Y CA -0.484 57.694 58.100 0.130 0.000 1.056 57 Y CB 2.102 40.742 38.460 0.301 0.000 1.330 57 Y HN 0.956 nan 8.280 nan 0.000 0.447 58 T N 7.265 121.345 114.554 -0.790 0.000 2.756 58 T HA 0.548 4.890 4.350 -0.014 0.000 0.290 58 T C -0.228 173.965 174.700 -0.846 0.000 0.985 58 T CA -0.340 61.390 62.100 -0.617 0.000 0.955 58 T CB 0.102 68.729 68.868 -0.400 0.000 0.930 58 T HN 0.425 nan 8.240 nan 0.000 0.451 59 I N 3.714 123.967 120.570 -0.527 0.000 2.365 59 I HA 0.395 4.557 4.170 -0.014 0.000 0.291 59 I C 0.798 176.698 176.117 -0.362 0.000 1.004 59 I CA -0.283 60.732 61.300 -0.476 0.000 1.311 59 I CB 0.993 38.641 38.000 -0.586 0.000 1.401 59 I HN 0.647 nan 8.210 nan 0.000 0.491 60 S N 2.941 118.485 115.700 -0.260 0.000 2.740 60 S HA 0.795 5.257 4.470 -0.014 0.000 0.300 60 S C 0.536 175.087 174.600 -0.083 0.000 1.147 60 S CA -0.247 57.857 58.200 -0.159 0.000 0.871 60 S CB 1.609 64.736 63.200 -0.122 0.000 1.173 60 S HN 1.143 nan 8.310 nan 0.000 0.510 61 G N -0.088 108.688 108.800 -0.039 0.000 2.160 61 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.251 61 G HA3 -0.191 3.760 3.960 -0.014 0.000 0.251 61 G C -0.177 174.739 174.900 0.028 0.000 1.008 61 G CA 0.501 45.609 45.100 0.014 0.000 0.724 61 G HN 0.707 nan 8.290 nan 0.000 0.514 62 L N -0.935 120.271 121.223 -0.029 0.000 2.454 62 L HA 0.534 4.865 4.340 -0.014 0.000 0.256 62 L C 0.909 177.852 176.870 0.121 0.000 1.136 62 L CA -0.811 54.014 54.840 -0.026 0.000 0.804 62 L CB 0.704 42.584 42.059 -0.298 0.000 1.181 62 L HN 0.036 nan 8.230 nan 0.000 0.469 63 K N 1.191 121.762 120.400 0.285 0.000 2.143 63 K HA 0.380 4.691 4.320 -0.014 0.000 0.272 63 K C -2.433 174.290 176.600 0.206 0.000 1.001 63 K CA -1.749 54.665 56.287 0.212 0.000 0.915 63 K CB 0.816 33.431 32.500 0.190 0.000 1.047 63 K HN 0.206 nan 8.250 nan 0.000 0.458 64 P HA -0.051 nan 4.420 nan 0.000 0.269 64 P C 0.210 177.569 177.300 0.098 0.000 1.215 64 P CA 0.340 63.504 63.100 0.106 0.000 0.780 64 P CB 0.425 32.166 31.700 0.068 0.000 0.898 65 G N 0.945 109.801 108.800 0.093 0.000 2.422 65 G HA2 -0.215 3.737 3.960 -0.014 0.000 0.301 65 G HA3 -0.215 3.737 3.960 -0.014 0.000 0.301 65 G C -0.099 174.820 174.900 0.033 0.000 0.981 65 G CA 0.329 45.467 45.100 0.063 0.000 0.994 65 G HN 0.579 nan 8.290 nan 0.000 0.514 66 T N 0.349 114.935 114.554 0.053 0.000 2.863 66 T HA 0.468 4.809 4.350 -0.014 0.000 0.285 66 T C -0.514 174.055 174.700 -0.218 0.000 1.009 66 T CA -0.707 61.329 62.100 -0.106 0.000 0.989 66 T CB 1.723 70.488 68.868 -0.171 0.000 1.004 66 T HN 0.155 nan 8.240 nan 0.000 0.455 67 D N 1.978 122.173 120.400 -0.342 0.000 2.277 67 D HA 0.324 4.956 4.640 -0.014 0.000 0.249 67 D C -0.741 175.197 176.300 -0.604 0.000 1.134 67 D CA 0.297 54.089 54.000 -0.347 0.000 0.863 67 D CB 0.790 41.458 40.800 -0.220 0.000 1.143 67 D HN 0.432 nan 8.370 nan 0.000 0.458 68 Y N 0.107 120.100 120.300 -0.511 0.000 2.536 68 Y HA 0.346 4.894 4.550 -0.004 0.000 0.347 68 Y C 0.573 176.247 175.900 -0.376 0.000 1.000 68 Y CA -0.697 57.119 58.100 -0.473 0.000 1.051 68 Y CB 2.299 40.346 38.460 -0.689 0.000 1.259 68 Y HN 0.054 nan 8.280 nan 0.000 0.468 69 T N 2.369 116.955 114.554 0.053 0.000 2.841 69 T HA 0.629 4.970 4.350 -0.014 0.000 0.283 69 T C -1.266 173.560 174.700 0.209 0.000 1.000 69 T CA -0.640 61.515 62.100 0.093 0.000 0.977 69 T CB 1.286 70.188 68.868 0.056 0.000 0.979 69 T HN 0.300 nan 8.240 nan 0.000 0.446 70 V N 3.173 123.223 119.914 0.226 0.000 2.531 70 V HA 0.551 4.663 4.120 -0.014 0.000 0.301 70 V C -0.114 176.063 176.094 0.137 0.000 1.034 70 V CA -0.634 61.810 62.300 0.241 0.000 0.865 70 V CB 2.131 34.131 31.823 0.295 0.000 0.995 70 V HN 0.970 nan 8.190 nan 0.000 0.424 71 T N 6.538 121.150 114.554 0.097 0.000 2.829 71 T HA 0.733 5.075 4.350 -0.014 0.000 0.280 71 T C -0.644 174.053 174.700 -0.006 0.000 0.999 71 T CA -0.365 61.769 62.100 0.055 0.000 0.983 71 T CB 1.115 70.028 68.868 0.075 0.000 0.968 71 T HN 0.360 nan 8.240 nan 0.000 0.446 72 L N 3.951 125.144 121.223 -0.049 0.000 2.381 72 L HA 0.752 5.083 4.340 -0.014 0.000 0.268 72 L C -1.218 175.631 176.870 -0.035 0.000 0.997 72 L CA -1.333 53.399 54.840 -0.180 0.000 0.818 72 L CB 1.759 43.580 42.059 -0.396 0.000 1.310 72 L HN 0.791 nan 8.230 nan 0.000 0.416 73 Y N 0.107 120.315 120.300 -0.152 0.000 2.552 73 Y HA 0.662 5.203 4.550 -0.015 0.000 0.337 73 Y C -0.708 175.145 175.900 -0.079 0.000 1.094 73 Y CA -1.218 56.825 58.100 -0.094 0.000 1.028 73 Y CB 1.221 39.646 38.460 -0.058 0.000 1.321 73 Y HN 0.544 nan 8.280 nan 0.000 0.456 74 S N 1.549 117.319 115.700 0.117 0.000 2.617 74 S HA 0.850 5.312 4.470 -0.014 0.000 0.283 74 S C -1.070 173.630 174.600 0.167 0.000 1.189 74 S CA -0.708 57.523 58.200 0.051 0.000 1.036 74 S CB 1.775 65.000 63.200 0.042 0.000 1.014 74 S HN 0.759 nan 8.310 nan 0.000 0.522 75 V N 2.265 122.248 119.914 0.114 0.000 2.444 75 V HA 0.647 4.759 4.120 -0.014 0.000 0.294 75 V C 0.150 176.277 176.094 0.056 0.000 1.022 75 V CA -0.542 61.855 62.300 0.161 0.000 0.850 75 V CB 1.311 33.295 31.823 0.269 0.000 0.992 75 V HN 1.169 nan 8.190 nan 0.000 0.426 76 T N 0.919 115.500 114.554 0.045 0.000 2.885 76 T HA 0.935 5.276 4.350 -0.014 0.000 0.285 76 T C 0.101 174.804 174.700 0.003 0.000 1.019 76 T CA -0.044 62.051 62.100 -0.008 0.000 1.010 76 T CB 1.821 70.690 68.868 0.000 0.000 1.022 76 T HN 1.939 nan 8.240 nan 0.000 0.466 77 G N 1.486 110.272 108.800 -0.023 0.000 2.592 77 G HA2 0.131 4.082 3.960 -0.014 0.000 0.684 77 G HA3 0.131 4.082 3.960 -0.014 0.000 0.684 77 G C -0.660 174.246 174.900 0.010 0.000 1.291 77 G CA -0.552 44.547 45.100 -0.002 0.000 0.891 77 G HN 1.100 nan 8.290 nan 0.000 0.544 78 R N 0.368 120.881 120.500 0.023 0.000 2.607 78 R HA 0.743 5.074 4.340 -0.014 0.000 0.261 78 R C 0.940 177.274 176.300 0.055 0.000 1.051 78 R CA 0.528 56.651 56.100 0.038 0.000 1.110 78 R CB 0.746 31.061 30.300 0.025 0.000 1.158 78 R HN 2.786 nan 8.270 nan 0.000 0.543 83 A N 0.102 122.954 122.820 0.054 0.000 2.305 83 A HA 0.743 5.055 4.320 -0.014 0.000 0.322 83 A C -0.252 177.372 177.584 0.067 0.000 1.187 83 A CA -0.249 51.813 52.037 0.042 0.000 0.825 83 A CB 0.695 19.711 19.000 0.027 0.000 1.164 83 A HN 0.331 nan 8.150 nan 0.000 0.498 84 S N 0.579 116.305 115.700 0.043 0.000 2.578 84 S HA 0.658 5.119 4.470 -0.014 0.000 0.301 84 S C 0.474 175.089 174.600 0.026 0.000 1.091 84 S CA -0.368 57.872 58.200 0.066 0.000 1.032 84 S CB 1.557 64.705 63.200 -0.086 0.000 1.064 84 S HN 1.127 nan 8.310 nan 0.000 0.508 85 S N 1.366 117.119 115.700 0.088 0.000 2.669 85 S HA 0.459 4.921 4.470 -0.014 0.000 0.270 85 S C -0.240 174.359 174.600 -0.001 0.000 1.225 85 S CA -0.949 57.282 58.200 0.051 0.000 0.991 85 S CB 0.133 63.383 63.200 0.084 0.000 0.987 85 S HN 0.727 nan 8.310 nan 0.000 0.552 86 K N 0.641 121.037 120.400 -0.006 0.000 2.295 86 K HA 0.393 4.705 4.320 -0.014 0.000 0.270 86 K C -2.550 174.056 176.600 0.010 0.000 1.011 86 K CA -1.378 54.891 56.287 -0.029 0.000 0.953 86 K CB -0.266 32.224 32.500 -0.015 0.000 0.956 86 K HN 0.394 nan 8.250 nan 0.000 0.477 87 P HA 0.085 nan 4.420 nan 0.000 0.274 87 P C -1.203 176.122 177.300 0.042 0.000 1.237 87 P CA -0.490 62.649 63.100 0.064 0.000 0.793 87 P CB 1.270 33.002 31.700 0.053 0.000 0.977 88 A N 1.431 124.275 122.820 0.040 0.000 2.393 88 A HA 0.676 4.988 4.320 -0.014 0.000 0.306 88 A C -0.251 177.351 177.584 0.030 0.000 1.050 88 A CA -0.393 51.661 52.037 0.028 0.000 0.724 88 A CB 1.175 20.186 19.000 0.019 0.000 1.248 88 A HN 0.637 nan 8.150 nan 0.000 0.424 89 S N 0.875 116.602 115.700 0.045 0.000 2.651 89 S HA 0.893 5.354 4.470 -0.014 0.000 0.279 89 S C -0.578 174.071 174.600 0.082 0.000 1.148 89 S CA -0.369 57.869 58.200 0.063 0.000 0.837 89 S CB 1.232 64.470 63.200 0.064 0.000 1.138 89 S HN 1.724 nan 8.310 nan 0.000 0.478 90 I N -1.484 119.156 120.570 0.117 0.000 3.006 90 I HA 0.671 4.832 4.170 -0.014 0.000 0.306 90 I C -1.707 174.516 176.117 0.176 0.000 1.250 90 I CA -1.061 60.324 61.300 0.141 0.000 0.996 90 I CB 2.314 40.413 38.000 0.166 0.000 1.261 90 I HN 0.532 nan 8.210 nan 0.000 0.442 91 N N 2.820 121.615 118.700 0.159 0.000 2.272 91 N HA 0.743 5.474 4.740 -0.014 0.000 0.305 91 N C -1.336 174.291 175.510 0.196 0.000 1.103 91 N CA -0.268 52.848 53.050 0.109 0.000 0.791 91 N CB 2.515 41.022 38.487 0.034 0.000 1.356 91 N HN 0.726 nan 8.380 nan 0.000 0.486 92 F N -1.482 118.530 119.950 0.104 0.000 2.711 92 F HA 0.611 5.134 4.527 -0.007 0.000 0.313 92 F C -0.932 174.942 175.800 0.122 0.000 1.141 92 F CA -1.196 56.861 58.000 0.095 0.000 0.941 92 F CB 1.656 40.708 39.000 0.086 0.000 1.349 92 F HN 0.190 nan 8.300 nan 0.000 0.464 93 R N 1.219 121.868 120.500 0.247 0.000 2.599 93 R HA 0.549 4.880 4.340 -0.014 0.000 0.295 93 R C -0.773 175.742 176.300 0.359 0.000 0.963 93 R CA -0.441 55.747 56.100 0.146 0.000 0.883 93 R CB 2.073 32.422 30.300 0.082 0.000 1.171 93 R HN 1.049 nan 8.270 nan 0.000 0.450 94 T N 0.053 114.817 114.554 0.349 0.000 2.766 94 T HA 0.182 4.523 4.350 -0.014 0.000 0.295 94 T C 0.293 175.101 174.700 0.181 0.000 1.024 94 T CA -0.703 61.590 62.100 0.322 0.000 1.018 94 T CB 0.892 69.944 68.868 0.306 0.000 1.002 94 T HN 0.497 nan 8.240 nan 0.000 0.532 95 E N 0.178 120.455 120.200 0.128 0.000 2.392 95 E HA 0.365 4.706 4.350 -0.014 0.000 0.256 95 E C 0.098 176.742 176.600 0.073 0.000 1.145 95 E CA -0.466 55.984 56.400 0.083 0.000 0.929 95 E CB 0.701 30.434 29.700 0.055 0.000 0.998 95 E HN 0.506 nan 8.360 nan 0.000 0.442 96 I N 0.000 120.602 120.570 0.053 0.000 2.984 96 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 96 I CA 0.000 61.326 61.300 0.043 0.000 1.566 96 I CB 0.000 38.020 38.000 0.033 0.000 1.214 96 I HN 0.000 nan 8.210 nan 0.000 0.494