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 1hsa_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 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 1 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 2 Q N 4.057 123.899 119.800 0.070 0.000 2.397 2 Q HA 0.747 0.348 4.340 -7.899 0.000 0.275 2 Q C -1.360 174.752 176.000 0.186 0.000 1.090 2 Q CA -1.045 54.860 55.803 0.169 0.000 0.809 2 Q CB 3.024 31.845 28.738 0.138 0.000 1.362 2 Q HN 0.542 nan 8.270 nan 0.000 0.431 3 R N 0.380 121.053 120.500 0.290 0.000 2.604 3 R HA 0.414 0.015 4.340 -7.899 0.000 0.281 3 R C -0.964 175.493 176.300 0.263 0.000 1.020 3 R CA -0.593 55.647 56.100 0.233 0.000 0.899 3 R CB 2.410 32.837 30.300 0.212 0.000 1.205 3 R HN 0.452 nan 8.270 nan 0.000 0.450 4 T N 3.189 117.844 114.554 0.168 0.000 2.889 4 T HA 0.362 -0.027 4.350 -7.899 0.000 0.291 4 T C -2.240 172.490 174.700 0.051 0.000 0.995 4 T CA -1.952 60.214 62.100 0.110 0.000 1.092 4 T CB 0.825 69.752 68.868 0.098 0.000 0.954 4 T HN 0.296 nan 8.240 nan 0.000 0.506 5 P HA 0.200 nan 4.420 nan 0.000 0.271 5 P C -0.692 176.604 177.300 -0.007 0.000 1.220 5 P CA -0.251 62.825 63.100 -0.041 0.000 0.768 5 P CB 0.507 32.024 31.700 -0.304 0.000 0.848 6 K N 3.032 123.453 120.400 0.035 0.000 2.154 6 K HA 0.530 0.110 4.320 -7.899 0.000 0.264 6 K C 0.117 176.719 176.600 0.004 0.000 1.008 6 K CA -0.484 55.817 56.287 0.024 0.000 0.937 6 K CB 0.561 33.083 32.500 0.037 0.000 1.002 6 K HN 0.437 nan 8.250 nan 0.000 0.469 7 I N 1.529 122.117 120.570 0.029 0.000 2.607 7 I HA 0.174 -0.395 4.170 -7.899 0.000 0.290 7 I C -0.880 175.310 176.117 0.121 0.000 1.129 7 I CA -0.618 60.712 61.300 0.051 0.000 1.042 7 I CB 2.201 40.216 38.000 0.024 0.000 1.242 7 I HN 0.413 nan 8.210 nan 0.000 0.421 8 Q N 5.003 124.936 119.800 0.223 0.000 2.323 8 Q HA 0.656 0.257 4.340 -7.899 0.000 0.271 8 Q C -1.483 174.793 176.000 0.460 0.000 1.048 8 Q CA -0.895 55.083 55.803 0.291 0.000 0.792 8 Q CB 3.591 32.468 28.738 0.232 0.000 1.280 8 Q HN 0.400 nan 8.270 nan 0.000 0.441 9 V N 3.597 123.770 119.914 0.431 0.000 2.409 9 V HA 0.629 0.010 4.120 -7.899 0.000 0.291 9 V C -1.032 175.423 176.094 0.601 0.000 1.020 9 V CA -0.682 61.859 62.300 0.402 0.000 0.848 9 V CB 0.189 32.192 31.823 0.299 0.000 0.990 9 V HN 0.750 nan 8.190 nan 0.000 0.430 10 Y N 1.704 122.124 120.300 0.201 0.000 2.741 10 Y HA 0.783 0.585 4.550 -7.914 0.000 0.339 10 Y C -0.387 175.560 175.900 0.078 0.000 1.226 10 Y CA -1.310 56.957 58.100 0.277 0.000 1.072 10 Y CB 0.879 39.459 38.460 0.199 0.000 1.331 10 Y HN 0.574 nan 8.280 nan 0.000 0.453 11 S N 0.429 116.266 115.700 0.228 0.000 2.681 11 S HA 0.529 0.260 4.470 -7.899 0.000 0.299 11 S C 0.637 175.286 174.600 0.083 0.000 1.113 11 S CA -0.599 57.636 58.200 0.057 0.000 1.013 11 S CB 2.398 65.763 63.200 0.276 0.000 1.076 11 S HN 0.992 nan 8.310 nan 0.000 0.534 12 R N 0.136 120.634 120.500 -0.004 0.000 2.075 12 R HA -0.008 -0.407 4.340 -7.899 0.000 0.232 12 R C 0.123 176.235 176.300 -0.314 0.000 1.126 12 R CA 1.274 57.258 56.100 -0.193 0.000 0.963 12 R CB -0.124 29.978 30.300 -0.329 0.000 0.858 12 R HN 0.742 nan 8.270 nan 0.000 0.435 13 H N -1.061 118.115 119.070 0.177 0.000 2.771 13 H HA 0.341 0.160 4.556 -7.894 0.000 0.367 13 H C -2.378 173.041 175.328 0.152 0.000 1.172 13 H CA -2.942 53.189 56.048 0.138 0.000 1.186 13 H CB 1.160 30.985 29.762 0.106 0.000 1.790 13 H HN -0.051 nan 8.280 nan 0.000 0.556 14 P HA 0.021 nan 4.420 nan 0.000 0.261 14 P C -0.504 176.908 177.300 0.185 0.000 1.183 14 P CA 0.085 63.300 63.100 0.191 0.000 0.761 14 P CB 0.139 31.920 31.700 0.135 0.000 0.785 15 A N 3.632 126.590 122.820 0.229 0.000 2.520 15 A HA 0.110 -0.309 4.320 -7.899 0.000 0.245 15 A C 0.334 177.989 177.584 0.118 0.000 1.072 15 A CA 0.381 52.551 52.037 0.222 0.000 0.761 15 A CB -0.340 18.906 19.000 0.410 0.000 1.004 15 A HN 0.583 nan 8.150 nan 0.000 0.499 16 E N 2.600 122.832 120.200 0.054 0.000 2.283 16 E HA 0.158 -0.232 4.350 -7.899 0.000 0.258 16 E C -1.014 175.582 176.600 -0.006 0.000 0.893 16 E CA -0.802 55.614 56.400 0.026 0.000 0.798 16 E CB 0.600 30.308 29.700 0.012 0.000 1.242 16 E HN 0.776 nan 8.360 nan 0.000 0.414 17 N N 2.067 120.776 118.700 0.016 0.000 2.359 17 N HA 0.015 0.016 4.740 -7.899 0.000 0.261 17 N C 0.972 176.471 175.510 -0.018 0.000 1.267 17 N CA 1.710 54.765 53.050 0.007 0.000 0.864 17 N CB 0.999 39.505 38.487 0.031 0.000 1.063 17 N HN 0.919 nan 8.380 nan 0.000 0.474 18 G N 1.210 109.986 108.800 -0.040 0.000 2.241 18 G HA2 -0.249 -1.029 3.960 -7.899 0.000 0.244 18 G HA3 -0.249 -1.029 3.960 -7.899 0.000 0.244 18 G C -0.112 174.747 174.900 -0.068 0.000 0.998 18 G CA -0.082 44.993 45.100 -0.042 0.000 0.621 18 G HN 0.488 nan 8.290 nan 0.000 0.519 19 K N 1.552 121.898 120.400 -0.090 0.000 2.253 19 K HA 0.539 0.120 4.320 -7.899 0.000 0.277 19 K C 0.470 176.965 176.600 -0.175 0.000 1.053 19 K CA -0.205 56.021 56.287 -0.101 0.000 0.892 19 K CB 1.627 34.086 32.500 -0.069 0.000 1.102 19 K HN 0.219 nan 8.250 nan 0.000 0.469 20 S N 2.821 118.424 115.700 -0.162 0.000 2.554 20 S HA -0.051 -0.320 4.470 -7.899 0.000 0.290 20 S C 0.259 174.729 174.600 -0.217 0.000 1.309 20 S CA 0.446 58.518 58.200 -0.212 0.000 1.047 20 S CB 0.082 63.197 63.200 -0.143 0.000 0.828 20 S HN 0.779 nan 8.310 nan 0.000 0.509 21 N N 1.276 119.786 118.700 -0.317 0.000 3.441 21 N HA 0.440 0.441 4.740 -7.899 0.000 0.313 21 N C -2.213 173.110 175.510 -0.312 0.000 1.526 21 N CA -0.572 52.388 53.050 -0.150 0.000 0.871 21 N CB 0.184 38.585 38.487 -0.143 0.000 1.779 21 N HN 0.475 nan 8.380 nan 0.000 0.529 22 F N 0.714 120.784 119.950 0.201 0.000 2.547 22 F HA 0.519 0.310 4.527 -7.893 0.000 0.316 22 F C -0.289 175.462 175.800 -0.083 0.000 1.121 22 F CA -0.742 57.333 58.000 0.124 0.000 0.911 22 F CB 1.669 40.697 39.000 0.045 0.000 1.179 22 F HN 0.270 nan 8.300 nan 0.000 0.443 23 L N 4.996 126.001 121.223 -0.364 0.000 2.260 23 L HA 0.490 0.090 4.340 -7.899 0.000 0.289 23 L C -0.824 175.809 176.870 -0.394 0.000 1.057 23 L CA -0.178 54.149 54.840 -0.854 0.000 0.811 23 L CB 0.035 41.188 42.059 -1.510 0.000 1.184 23 L HN 0.436 nan 8.230 nan 0.000 0.429 24 N N 3.759 122.177 118.700 -0.470 0.000 2.399 24 N HA 0.385 0.386 4.740 -7.899 0.000 0.295 24 N C -1.295 174.028 175.510 -0.311 0.000 1.048 24 N CA -0.318 52.476 53.050 -0.427 0.000 0.886 24 N CB 1.760 39.686 38.487 -0.934 0.000 1.185 24 N HN 0.597 nan 8.380 nan 0.000 0.487 25 c N 3.809 122.406 118.600 -0.005 0.000 2.321 25 c HA 0.408 0.239 4.570 -7.899 0.000 0.323 25 c C -1.029 173.259 174.090 0.329 0.000 1.191 25 c CA -0.765 55.648 56.329 0.139 0.000 1.455 25 c CB -1.346 41.214 42.510 0.082 0.000 2.083 25 c HN 0.659 nan 8.230 nan 0.000 0.442 26 Y N 6.747 127.226 120.300 0.299 0.000 2.353 26 Y HA 0.598 0.322 4.550 -8.043 0.000 0.340 26 Y C -0.169 175.894 175.900 0.271 0.000 0.972 26 Y CA -0.667 57.631 58.100 0.331 0.000 1.157 26 Y CB 1.174 39.879 38.460 0.409 0.000 1.157 26 Y HN 0.629 nan 8.280 nan 0.000 0.495 27 V N 3.635 123.513 119.914 -0.060 0.000 2.459 27 V HA 0.920 0.301 4.120 -7.899 0.000 0.295 27 V C -0.466 175.616 176.094 -0.019 0.000 1.029 27 V CA -0.433 61.820 62.300 -0.079 0.000 0.874 27 V CB 0.850 32.609 31.823 -0.106 0.000 0.985 27 V HN 0.833 nan 8.190 nan 0.000 0.438 28 S N 1.569 117.292 115.700 0.039 0.000 2.638 28 S HA 0.845 0.576 4.470 -7.899 0.000 0.274 28 S C 0.585 175.314 174.600 0.215 0.000 1.157 28 S CA -0.027 58.229 58.200 0.093 0.000 0.826 28 S CB 1.316 64.392 63.200 -0.207 0.000 1.139 28 S HN 2.618 nan 8.310 nan 0.000 0.474 29 G N 0.369 109.245 108.800 0.127 0.000 2.153 29 G HA2 -0.195 -0.974 3.960 -7.899 0.000 0.252 29 G HA3 -0.195 -0.974 3.960 -7.899 0.000 0.252 29 G C -0.222 174.781 174.900 0.172 0.000 0.994 29 G CA 0.648 45.812 45.100 0.107 0.000 0.698 29 G HN 1.631 nan 8.290 nan 0.000 0.521 30 F N -1.083 118.912 119.950 0.074 0.000 2.450 30 F HA 0.920 0.714 4.527 -7.889 0.000 0.328 30 F C 0.113 176.089 175.800 0.293 0.000 1.068 30 F CA -1.830 56.202 58.000 0.053 0.000 1.007 30 F CB 1.453 40.313 39.000 -0.234 0.000 1.251 30 F HN 0.187 nan 8.300 nan 0.000 0.492 31 H N 1.054 120.421 119.070 0.495 0.000 3.151 31 H HA 0.274 0.090 4.556 -7.899 0.000 0.333 31 H C -3.040 172.578 175.328 0.482 0.000 1.093 31 H CA -1.388 54.948 56.048 0.479 0.000 1.342 31 H CB 2.864 32.763 29.762 0.228 0.000 1.983 31 H HN 0.515 nan 8.280 nan 0.000 0.503 32 P HA -0.002 nan 4.420 nan 0.000 0.274 32 P C 0.634 178.101 177.300 0.279 0.000 1.264 32 P CA 0.008 63.281 63.100 0.288 0.000 0.795 32 P CB 0.933 32.731 31.700 0.165 0.000 1.064 33 S N -2.385 113.194 115.700 -0.201 0.000 2.461 33 S HA -0.059 -0.329 4.470 -7.899 0.000 0.228 33 S C 0.727 175.365 174.600 0.064 0.000 1.005 33 S CA 0.270 58.207 58.200 -0.439 0.000 0.942 33 S CB -0.945 61.434 63.200 -1.370 0.000 0.776 33 S HN 0.500 nan 8.310 nan 0.000 0.514 34 D N 1.268 121.685 120.400 0.029 0.000 2.472 34 D HA 0.350 0.251 4.640 -7.899 0.000 0.248 34 D C -0.518 175.842 176.300 0.100 0.000 1.174 34 D CA 0.387 54.403 54.000 0.026 0.000 0.883 34 D CB 0.039 40.825 40.800 -0.024 0.000 1.149 34 D HN 0.441 nan 8.370 nan 0.000 0.488 35 I N 2.116 122.707 120.570 0.035 0.000 3.004 35 I HA 0.316 -0.253 4.170 -7.899 0.000 0.305 35 I C -1.526 174.531 176.117 -0.099 0.000 1.312 35 I CA -0.835 60.439 61.300 -0.044 0.000 0.992 35 I CB 2.040 39.867 38.000 -0.289 0.000 1.282 35 I HN 0.340 nan 8.210 nan 0.000 0.449 36 E N 4.696 124.807 120.200 -0.148 0.000 2.199 36 E HA 0.659 0.270 4.350 -7.899 0.000 0.265 36 E C -1.971 174.458 176.600 -0.285 0.000 0.882 36 E CA -0.557 55.743 56.400 -0.166 0.000 0.759 36 E CB 2.003 31.639 29.700 -0.108 0.000 1.148 36 E HN 0.355 nan 8.360 nan 0.000 0.412 37 V N 4.548 124.193 119.914 -0.448 0.000 2.588 37 V HA 0.444 -0.175 4.120 -7.899 0.000 0.304 37 V C -0.762 175.073 176.094 -0.431 0.000 1.042 37 V CA -0.859 61.075 62.300 -0.609 0.000 0.877 37 V CB 2.004 33.056 31.823 -1.286 0.000 0.996 37 V HN 0.737 nan 8.190 nan 0.000 0.425 38 D N 3.794 124.043 120.400 -0.251 0.000 2.575 38 D HA 0.563 0.464 4.640 -7.899 0.000 0.236 38 D C -0.907 175.339 176.300 -0.090 0.000 1.075 38 D CA -0.372 53.550 54.000 -0.130 0.000 0.860 38 D CB 3.088 43.841 40.800 -0.080 0.000 1.475 38 D HN 0.292 nan 8.370 nan 0.000 0.474 39 L N 1.944 123.142 121.223 -0.042 0.000 2.272 39 L HA 0.426 0.026 4.340 -7.899 0.000 0.289 39 L C -0.319 176.557 176.870 0.010 0.000 1.032 39 L CA -0.618 54.210 54.840 -0.020 0.000 0.810 39 L CB 1.001 43.042 42.059 -0.030 0.000 1.205 39 L HN 0.124 nan 8.230 nan 0.000 0.422 40 L N 4.316 125.555 121.223 0.028 0.000 2.317 40 L HA 0.507 0.107 4.340 -7.899 0.000 0.281 40 L C -0.097 176.790 176.870 0.028 0.000 1.024 40 L CA -0.487 54.366 54.840 0.022 0.000 0.810 40 L CB 1.691 43.754 42.059 0.007 0.000 1.240 40 L HN 0.508 nan 8.230 nan 0.000 0.427 41 K N 3.748 124.129 120.400 -0.033 0.000 2.425 41 K HA 0.257 -0.162 4.320 -7.899 0.000 0.259 41 K C -0.467 176.042 176.600 -0.151 0.000 0.978 41 K CA -0.489 55.682 56.287 -0.193 0.000 0.883 41 K CB 0.604 33.019 32.500 -0.143 0.000 1.110 41 K HN 0.629 nan 8.250 nan 0.000 0.436 42 N N 3.253 121.849 118.700 -0.173 0.000 2.740 42 N HA -0.209 -0.208 4.740 -7.899 0.000 0.248 42 N C 0.529 176.006 175.510 -0.055 0.000 1.062 42 N CA 1.452 54.442 53.050 -0.100 0.000 0.704 42 N CB -1.302 37.128 38.487 -0.095 0.000 0.968 42 N HN 1.110 nan 8.380 nan 0.000 0.547 43 G N -1.189 107.585 108.800 -0.043 0.000 2.234 43 G HA2 -0.330 -1.110 3.960 -7.899 0.000 0.260 43 G HA3 -0.330 -1.110 3.960 -7.899 0.000 0.260 43 G C -0.145 174.743 174.900 -0.021 0.000 0.987 43 G CA 0.720 45.806 45.100 -0.024 0.000 0.625 43 G HN 0.564 nan 8.290 nan 0.000 0.532 44 E N 0.125 120.309 120.200 -0.026 0.000 2.204 44 E HA 0.496 0.107 4.350 -7.899 0.000 0.276 44 E C 0.357 176.950 176.600 -0.011 0.000 0.974 44 E CA -0.928 55.462 56.400 -0.018 0.000 0.815 44 E CB 1.242 30.931 29.700 -0.018 0.000 1.119 44 E HN 0.252 nan 8.360 nan 0.000 0.393 45 R N 2.948 123.443 120.500 -0.008 0.000 2.404 45 R HA 0.085 -0.314 4.340 -7.899 0.000 0.315 45 R C -0.354 175.949 176.300 0.004 0.000 1.032 45 R CA -0.094 56.003 56.100 -0.005 0.000 0.992 45 R CB 0.001 30.296 30.300 -0.008 0.000 0.959 45 R HN 0.472 nan 8.270 nan 0.000 0.428 46 I N 5.063 125.641 120.570 0.013 0.000 2.517 46 I HA -0.090 -0.659 4.170 -7.899 0.000 0.285 46 I C 1.463 177.589 176.117 0.014 0.000 1.106 46 I CA 0.273 61.586 61.300 0.022 0.000 1.402 46 I CB 1.045 39.067 38.000 0.036 0.000 1.399 46 I HN 0.652 nan 8.210 nan 0.000 0.535 47 E N 5.524 125.731 120.200 0.013 0.000 2.072 47 E HA -0.068 -0.457 4.350 -7.899 0.000 0.190 47 E C 0.196 176.802 176.600 0.010 0.000 0.982 47 E CA 0.976 57.383 56.400 0.011 0.000 0.803 47 E CB 0.063 29.768 29.700 0.009 0.000 0.755 47 E HN 0.539 nan 8.360 nan 0.000 0.453 48 K N 1.802 122.203 120.400 0.002 0.000 2.296 48 K HA 0.351 -0.069 4.320 -7.899 0.000 0.257 48 K C -0.938 175.643 176.600 -0.032 0.000 1.088 48 K CA -0.181 56.098 56.287 -0.012 0.000 0.980 48 K CB 1.613 34.103 32.500 -0.016 0.000 1.430 48 K HN -0.164 nan 8.250 nan 0.000 0.441 49 V N 2.652 122.556 119.914 -0.017 0.000 2.588 49 V HA 0.242 -0.377 4.120 -7.899 0.000 0.304 49 V C -0.155 175.913 176.094 -0.044 0.000 1.042 49 V CA -0.915 61.370 62.300 -0.025 0.000 0.877 49 V CB 2.005 33.873 31.823 0.075 0.000 0.996 49 V HN 0.633 nan 8.190 nan 0.000 0.425 50 E N 2.607 122.663 120.200 -0.240 0.000 2.222 50 E HA 0.644 0.255 4.350 -7.899 0.000 0.272 50 E C -1.229 175.291 176.600 -0.134 0.000 0.982 50 E CA -0.635 55.592 56.400 -0.288 0.000 0.842 50 E CB 2.035 31.389 29.700 -0.577 0.000 1.144 50 E HN 0.956 nan 8.360 nan 0.000 0.397 51 H N -1.971 116.967 119.070 -0.221 0.000 2.961 51 H HA 0.427 0.238 4.556 -7.907 0.000 0.371 51 H C -0.562 174.680 175.328 -0.142 0.000 1.190 51 H CA -0.994 54.834 56.048 -0.367 0.000 1.138 51 H CB 0.898 30.026 29.762 -1.056 0.000 1.816 51 H HN 0.417 nan 8.280 nan 0.000 0.551 52 S N 0.910 116.631 115.700 0.036 0.000 2.633 52 S HA 0.143 -0.126 4.470 -7.899 0.000 0.257 52 S C -0.268 174.366 174.600 0.057 0.000 1.265 52 S CA -0.688 57.533 58.200 0.036 0.000 0.980 52 S CB 0.435 63.689 63.200 0.089 0.000 1.017 52 S HN 0.720 nan 8.310 nan 0.000 0.577 53 D N 0.378 120.794 120.400 0.026 0.000 2.210 53 D HA 0.270 0.171 4.640 -7.899 0.000 0.249 53 D C -0.141 176.171 176.300 0.020 0.000 1.062 53 D CA -0.491 53.529 54.000 0.034 0.000 0.891 53 D CB 1.205 42.006 40.800 0.001 0.000 1.186 53 D HN 0.442 nan 8.370 nan 0.000 0.432 54 L N 1.984 123.226 121.223 0.032 0.000 2.667 54 L HA -0.033 -0.433 4.340 -7.899 0.000 0.278 54 L C 0.245 177.095 176.870 -0.033 0.000 1.217 54 L CA 1.131 55.971 54.840 0.000 0.000 0.935 54 L CB 0.053 42.102 42.059 -0.016 0.000 1.193 54 L HN 0.237 nan 8.230 nan 0.000 0.493 55 S N 3.797 119.369 115.700 -0.213 0.000 2.740 55 S HA 0.907 0.638 4.470 -7.899 0.000 0.300 55 S C -1.018 173.339 174.600 -0.404 0.000 1.147 55 S CA -0.520 57.444 58.200 -0.393 0.000 0.871 55 S CB 0.996 63.853 63.200 -0.572 0.000 1.173 55 S HN 0.491 nan 8.310 nan 0.000 0.510 56 F N -0.871 118.920 119.950 -0.266 0.000 2.686 56 F HA 0.811 0.612 4.527 -7.877 0.000 0.311 56 F C -0.245 175.602 175.800 0.077 0.000 1.128 56 F CA -0.974 56.920 58.000 -0.175 0.000 0.946 56 F CB 0.779 39.569 39.000 -0.348 0.000 1.336 56 F HN 0.402 nan 8.300 nan 0.000 0.457 57 S N 0.186 116.060 115.700 0.290 0.000 2.694 57 S HA 0.336 0.067 4.470 -7.899 0.000 0.278 57 S C 0.838 175.414 174.600 -0.039 0.000 1.152 57 S CA -0.896 57.377 58.200 0.123 0.000 1.010 57 S CB 1.194 64.442 63.200 0.079 0.000 1.104 57 S HN 0.690 nan 8.310 nan 0.000 0.547 58 K N 1.061 121.380 120.400 -0.136 0.000 2.209 58 K HA -0.121 -0.540 4.320 -7.899 0.000 0.204 58 K C 0.832 177.148 176.600 -0.475 0.000 1.048 58 K CA 1.445 57.561 56.287 -0.285 0.000 0.940 58 K CB -0.196 32.194 32.500 -0.184 0.000 0.729 58 K HN 0.601 nan 8.250 nan 0.000 0.451 59 D N -1.387 118.833 120.400 -0.300 0.000 2.325 59 D HA -0.101 -0.201 4.640 -7.899 0.000 0.225 59 D C -0.261 175.914 176.300 -0.207 0.000 1.096 59 D CA -0.184 53.661 54.000 -0.258 0.000 0.844 59 D CB -0.430 40.329 40.800 -0.069 0.000 0.925 59 D HN 0.355 nan 8.370 nan 0.000 0.513 60 W N 0.256 121.520 121.300 -0.060 0.000 1.828 60 W HA -0.286 -0.359 4.660 -7.887 0.000 0.253 60 W C 0.464 176.751 176.519 -0.387 0.000 1.019 60 W CA 0.495 57.669 57.345 -0.286 0.000 0.447 60 W CB -2.481 26.779 29.460 -0.333 0.000 2.033 60 W HN 0.196 nan 8.180 nan 0.000 1.268 61 S N 0.377 116.029 115.700 -0.080 0.000 2.601 61 S HA 0.651 0.382 4.470 -7.899 0.000 0.271 61 S C -0.162 174.184 174.600 -0.425 0.000 1.305 61 S CA -0.755 57.335 58.200 -0.184 0.000 1.022 61 S CB 1.043 64.237 63.200 -0.011 0.000 0.940 61 S HN 0.041 nan 8.310 nan 0.000 0.525 62 F N 1.308 121.008 119.950 -0.417 0.000 2.380 62 F HA 0.542 0.316 4.527 -7.921 0.000 0.325 62 F C 0.243 175.705 175.800 -0.564 0.000 1.136 62 F CA -0.540 57.059 58.000 -0.667 0.000 1.171 62 F CB 0.657 38.911 39.000 -1.243 0.000 1.230 62 F HN 0.744 nan 8.300 nan 0.000 0.554 63 Y N -0.535 119.745 120.300 -0.033 0.000 2.534 63 Y HA 0.829 5.458 4.550 0.132 0.000 0.345 63 Y C -2.018 174.039 175.900 0.262 0.000 1.031 63 Y CA -1.873 56.287 58.100 0.100 0.000 1.022 63 Y CB 1.242 39.759 38.460 0.095 0.000 1.292 63 Y HN 0.448 nan 8.280 nan 0.000 0.459 64 L N 3.895 125.401 121.223 0.472 0.000 2.493 64 L HA 0.453 0.054 4.340 -7.899 0.000 0.265 64 L C -1.644 175.535 176.870 0.515 0.000 0.954 64 L CA -0.970 54.126 54.840 0.426 0.000 0.844 64 L CB 2.458 44.784 42.059 0.446 0.000 1.302 64 L HN 0.748 nan 8.230 nan 0.000 0.405 65 L N 2.934 124.416 121.223 0.432 0.000 2.295 65 L HA 0.564 0.165 4.340 -7.899 0.000 0.285 65 L C -1.390 175.634 176.870 0.257 0.000 1.035 65 L CA 0.122 55.213 54.840 0.418 0.000 0.806 65 L CB 0.889 43.102 42.059 0.257 0.000 1.214 65 L HN 0.271 nan 8.230 nan 0.000 0.426 66 Y N 5.491 125.954 120.300 0.271 0.000 2.393 66 Y HA 0.648 0.456 4.550 -7.904 0.000 0.341 66 Y C -0.565 175.496 175.900 0.268 0.000 0.988 66 Y CA -0.337 57.915 58.100 0.254 0.000 1.078 66 Y CB 1.617 40.148 38.460 0.119 0.000 1.203 66 Y HN 0.618 nan 8.280 nan 0.000 0.453 67 Y N -0.996 119.370 120.300 0.111 0.000 2.689 67 Y HA 0.806 0.620 4.550 -7.894 0.000 0.333 67 Y C -1.184 174.758 175.900 0.071 0.000 1.208 67 Y CA -1.379 56.742 58.100 0.034 0.000 1.055 67 Y CB 1.684 40.138 38.460 -0.011 0.000 1.304 67 Y HN 0.567 nan 8.280 nan 0.000 0.455 68 T N 0.314 114.909 114.554 0.068 0.000 2.840 68 T HA 0.284 -0.105 4.350 -7.899 0.000 0.317 68 T C -1.978 172.779 174.700 0.094 0.000 1.401 68 T CA -0.688 61.408 62.100 -0.007 0.000 1.028 68 T CB 1.807 70.633 68.868 -0.070 0.000 1.317 68 T HN 0.884 nan 8.240 nan 0.000 0.495 69 E N 1.580 121.762 120.200 -0.030 0.000 2.283 69 E HA 0.583 0.194 4.350 -7.899 0.000 0.278 69 E C -1.038 175.498 176.600 -0.106 0.000 1.027 69 E CA -0.555 55.636 56.400 -0.349 0.000 0.843 69 E CB 0.533 30.043 29.700 -0.315 0.000 1.062 69 E HN 0.422 nan 8.360 nan 0.000 0.401 70 F N -0.069 119.625 119.950 -0.428 0.000 2.662 70 F HA 0.497 0.286 4.527 -7.896 0.000 0.312 70 F C -1.267 174.373 175.800 -0.267 0.000 1.113 70 F CA -1.357 56.452 58.000 -0.319 0.000 0.951 70 F CB 1.306 40.010 39.000 -0.492 0.000 1.344 70 F HN 0.084 nan 8.300 nan 0.000 0.462 71 T N 4.129 118.482 114.554 -0.335 0.000 2.977 71 T HA 0.405 0.016 4.350 -7.899 0.000 0.346 71 T C -2.789 171.682 174.700 -0.381 0.000 1.140 71 T CA -1.109 60.747 62.100 -0.407 0.000 1.040 71 T CB 0.809 69.578 68.868 -0.164 0.000 1.046 71 T HN 0.449 nan 8.240 nan 0.000 0.494 72 P HA 0.161 nan 4.420 nan 0.000 0.267 72 P C -0.008 177.315 177.300 0.038 0.000 1.200 72 P CA 0.017 63.016 63.100 -0.167 0.000 0.772 72 P CB 0.628 32.278 31.700 -0.083 0.000 0.855 73 T N -2.454 112.216 114.554 0.192 0.000 2.858 73 T HA 0.245 -0.144 4.350 -7.899 0.000 0.285 73 T C 0.985 175.779 174.700 0.156 0.000 1.052 73 T CA -0.662 61.516 62.100 0.130 0.000 1.009 73 T CB 1.631 70.563 68.868 0.106 0.000 1.241 73 T HN 0.441 nan 8.240 nan 0.000 0.542 74 E N 0.377 120.636 120.200 0.098 0.000 2.106 74 E HA -0.145 -0.534 4.350 -7.899 0.000 0.192 74 E C 1.734 178.384 176.600 0.083 0.000 0.984 74 E CA 1.296 57.744 56.400 0.080 0.000 0.806 74 E CB -0.021 29.708 29.700 0.048 0.000 0.750 74 E HN 0.721 nan 8.360 nan 0.000 0.458 75 K N 0.075 120.522 120.400 0.078 0.000 2.067 75 K HA 0.045 -0.374 4.320 -7.899 0.000 0.203 75 K C 0.530 177.164 176.600 0.057 0.000 1.048 75 K CA 0.515 56.835 56.287 0.056 0.000 0.954 75 K CB -0.115 32.407 32.500 0.037 0.000 0.737 75 K HN -0.112 nan 8.250 nan 0.000 0.444 76 D N 2.692 123.136 120.400 0.073 0.000 2.458 76 D HA 0.024 -0.075 4.640 -7.899 0.000 0.243 76 D C -0.547 175.741 176.300 -0.020 0.000 1.146 76 D CA 0.533 54.519 54.000 -0.022 0.000 0.877 76 D CB 0.833 41.602 40.800 -0.050 0.000 1.176 76 D HN 0.235 nan 8.370 nan 0.000 0.461 77 E N 1.774 121.891 120.200 -0.138 0.000 2.174 77 E HA 0.216 -0.174 4.350 -7.899 0.000 0.282 77 E C -0.795 175.692 176.600 -0.187 0.000 0.992 77 E CA -0.460 55.918 56.400 -0.036 0.000 0.803 77 E CB 0.962 30.654 29.700 -0.013 0.000 1.090 77 E HN 0.334 nan 8.360 nan 0.000 0.396 78 Y N 0.738 121.196 120.300 0.263 0.000 2.468 78 Y HA 0.630 0.442 4.550 -7.897 0.000 0.342 78 Y C 0.242 176.248 175.900 0.176 0.000 1.021 78 Y CA -0.587 57.624 58.100 0.184 0.000 1.079 78 Y CB 2.158 40.693 38.460 0.125 0.000 1.226 78 Y HN 0.559 nan 8.280 nan 0.000 0.460 79 A N 0.737 123.696 122.820 0.231 0.000 2.602 79 A HA 0.691 0.272 4.320 -7.899 0.000 0.290 79 A C -1.837 175.796 177.584 0.080 0.000 1.114 79 A CA -0.748 51.382 52.037 0.156 0.000 0.683 79 A CB 1.111 20.171 19.000 0.100 0.000 1.281 79 A HN 0.827 nan 8.150 nan 0.000 0.416 80 c N 0.543 119.177 118.600 0.057 0.000 2.417 80 c HA 0.865 0.696 4.570 -7.899 0.000 0.324 80 c C -0.100 173.977 174.090 -0.022 0.000 1.240 80 c CA -0.455 55.876 56.329 0.002 0.000 1.632 80 c CB 0.642 43.158 42.510 0.010 0.000 2.241 80 c HN 0.907 nan 8.230 nan 0.000 0.499 81 R N 4.512 124.975 120.500 -0.062 0.000 2.480 81 R HA 0.770 0.371 4.340 -7.899 0.000 0.306 81 R C -1.813 174.417 176.300 -0.118 0.000 0.958 81 R CA -0.356 55.704 56.100 -0.067 0.000 0.861 81 R CB 1.547 31.815 30.300 -0.054 0.000 1.171 81 R HN 0.656 nan 8.270 nan 0.000 0.445 82 V N 4.498 124.345 119.914 -0.111 0.000 2.487 82 V HA 0.379 -0.240 4.120 -7.899 0.000 0.298 82 V C -0.441 175.588 176.094 -0.108 0.000 1.028 82 V CA -0.830 61.377 62.300 -0.154 0.000 0.860 82 V CB 1.786 33.506 31.823 -0.173 0.000 0.991 82 V HN 0.820 nan 8.190 nan 0.000 0.427 83 N N 2.674 121.308 118.700 -0.111 0.000 2.321 83 N HA 0.523 0.524 4.740 -7.899 0.000 0.299 83 N C -1.511 173.992 175.510 -0.012 0.000 1.048 83 N CA -0.507 52.510 53.050 -0.055 0.000 0.836 83 N CB 1.299 39.753 38.487 -0.055 0.000 1.269 83 N HN 0.876 nan 8.380 nan 0.000 0.486 84 H N 2.262 121.271 119.070 -0.101 0.000 3.046 84 H HA 0.065 -0.115 4.556 -7.893 0.000 0.361 84 H C 0.120 175.430 175.328 -0.030 0.000 1.235 84 H CA -0.538 55.460 56.048 -0.084 0.000 1.146 84 H CB 2.037 31.734 29.762 -0.109 0.000 1.859 84 H HN 0.344 nan 8.280 nan 0.000 0.548 85 V N 3.095 122.762 119.914 -0.412 0.000 2.660 85 V HA -0.224 -0.844 4.120 -7.899 0.000 0.257 85 V C 2.017 178.068 176.094 -0.072 0.000 1.088 85 V CA 2.925 65.090 62.300 -0.225 0.000 1.106 85 V CB -0.585 31.079 31.823 -0.263 0.000 0.686 85 V HN 0.891 nan 8.190 nan 0.000 0.481 86 T N -2.418 112.165 114.554 0.048 0.000 3.113 86 T HA 0.193 -0.197 4.350 -7.899 0.000 0.256 86 T C 0.510 175.263 174.700 0.089 0.000 1.131 86 T CA 0.122 62.297 62.100 0.125 0.000 1.074 86 T CB -0.281 68.739 68.868 0.253 0.000 0.944 86 T HN 0.350 nan 8.240 nan 0.000 0.516 87 L N 2.247 123.513 121.223 0.072 0.000 2.287 87 L HA 0.392 -0.007 4.340 -7.899 0.000 0.287 87 L C 1.158 178.040 176.870 0.020 0.000 1.022 87 L CA -0.795 54.072 54.840 0.044 0.000 0.814 87 L CB 1.749 43.832 42.059 0.040 0.000 1.217 87 L HN 0.120 nan 8.230 nan 0.000 0.420 88 S N 1.534 117.243 115.700 0.015 0.000 2.474 88 S HA -0.095 -0.365 4.470 -7.899 0.000 0.235 88 S C 0.436 175.036 174.600 0.001 0.000 0.997 88 S CA 0.380 58.583 58.200 0.006 0.000 0.949 88 S CB -0.345 62.859 63.200 0.006 0.000 0.766 88 S HN 0.768 nan 8.310 nan 0.000 0.517 89 Q N -0.150 119.650 119.800 0.001 0.000 2.482 89 Q HA 0.514 0.115 4.340 -7.899 0.000 0.286 89 Q C -3.460 172.536 176.000 -0.007 0.000 1.007 89 Q CA -2.536 53.264 55.803 -0.004 0.000 0.801 89 Q CB 1.100 29.836 28.738 -0.003 0.000 1.455 89 Q HN -0.077 nan 8.270 nan 0.000 0.398 90 P HA -0.032 nan 4.420 nan 0.000 0.266 90 P C -1.139 176.150 177.300 -0.018 0.000 1.195 90 P CA 0.173 63.259 63.100 -0.023 0.000 0.768 90 P CB 0.637 32.318 31.700 -0.031 0.000 0.838 91 K N 3.421 123.806 120.400 -0.024 0.000 2.234 91 K HA 0.379 -0.040 4.320 -7.899 0.000 0.277 91 K C -0.347 176.243 176.600 -0.017 0.000 1.038 91 K CA -0.532 55.746 56.287 -0.016 0.000 0.888 91 K CB 0.185 32.674 32.500 -0.018 0.000 1.091 91 K HN 0.416 nan 8.250 nan 0.000 0.467 92 I N 5.198 125.766 120.570 -0.003 0.000 2.312 92 I HA 0.202 -0.367 4.170 -7.899 0.000 0.290 92 I C -0.620 175.511 176.117 0.023 0.000 1.008 92 I CA -1.103 60.201 61.300 0.005 0.000 1.226 92 I CB 1.634 39.639 38.000 0.008 0.000 1.371 92 I HN 0.250 nan 8.210 nan 0.000 0.468 93 V N 6.909 126.846 119.914 0.037 0.000 2.417 93 V HA 0.289 -0.330 4.120 -7.899 0.000 0.291 93 V C 0.154 176.306 176.094 0.097 0.000 1.024 93 V CA -0.927 61.410 62.300 0.063 0.000 0.861 93 V CB 1.586 33.451 31.823 0.071 0.000 0.985 93 V HN 0.650 nan 8.190 nan 0.000 0.436 94 K N 3.337 123.798 120.400 0.102 0.000 2.218 94 K HA 0.199 -0.220 4.320 -7.899 0.000 0.276 94 K C -0.517 176.208 176.600 0.209 0.000 1.022 94 K CA -0.427 55.945 56.287 0.142 0.000 0.946 94 K CB 1.040 33.598 32.500 0.097 0.000 1.000 94 K HN 0.675 nan 8.250 nan 0.000 0.468 95 W N 4.064 125.425 121.300 0.101 0.000 2.303 95 W HA 0.019 -0.062 4.660 -7.901 0.000 0.318 95 W C -0.450 176.143 176.519 0.123 0.000 1.362 95 W CA -0.033 57.383 57.345 0.117 0.000 1.234 95 W CB 0.301 29.845 29.460 0.141 0.000 1.248 95 W HN 0.453 nan 8.180 nan 0.000 0.546 96 D N 5.597 125.777 120.400 -0.366 0.000 2.408 96 D HA 0.158 0.058 4.640 -7.899 0.000 0.243 96 D C 1.365 177.202 176.300 -0.772 0.000 1.075 96 D CA -0.606 53.105 54.000 -0.482 0.000 0.832 96 D CB 1.179 41.872 40.800 -0.178 0.000 1.162 96 D HN 0.641 nan 8.370 nan 0.000 0.515 97 R N 2.300 122.205 120.500 -0.991 0.000 2.293 97 R HA -0.050 -0.450 4.340 -7.899 0.000 0.219 97 R C -0.193 176.014 176.300 -0.155 0.000 1.091 97 R CA 0.861 56.605 56.100 -0.594 0.000 1.004 97 R CB 0.055 30.074 30.300 -0.469 0.000 0.865 97 R HN 0.187 nan 8.270 nan 0.000 0.469 98 D N 0.208 120.518 120.400 -0.150 0.000 2.328 98 D HA 0.167 0.068 4.640 -7.899 0.000 0.226 98 D C 0.419 176.713 176.300 -0.010 0.000 1.066 98 D CA 0.575 54.545 54.000 -0.051 0.000 0.861 98 D CB 0.291 41.058 40.800 -0.055 0.000 0.912 98 D HN 0.317 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.606 119.600 0.011 0.000 2.572 99 M HA 0.000 -0.259 4.480 -7.899 0.000 0.227 99 M CA 0.000 55.329 55.300 0.048 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411