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 2qoy_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.005 0.000 0.893 2 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 3 S N -0.083 115.622 115.700 0.009 0.000 2.751 3 S HA 0.556 5.026 4.470 -0.000 0.000 0.310 3 S C 0.399 175.011 174.600 0.020 0.000 1.128 3 S CA -1.073 57.141 58.200 0.024 0.000 0.931 3 S CB 2.127 65.344 63.200 0.028 0.000 1.177 3 S HN 0.344 nan 8.310 nan 0.000 0.530 4 L N 0.156 121.403 121.223 0.041 0.000 2.609 4 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 4 L C 0.393 177.286 176.870 0.037 0.000 1.087 4 L CA 0.161 55.022 54.840 0.035 0.000 0.874 4 L CB -0.545 41.564 42.059 0.083 0.000 1.114 4 L HN 0.993 nan 8.230 nan 0.000 0.488 5 K N 0.188 120.613 120.400 0.042 0.000 1.941 5 K HA -0.232 4.088 4.320 -0.000 0.000 0.187 5 K C -0.257 176.371 176.600 0.045 0.000 1.490 5 K CA 1.607 57.916 56.287 0.037 0.000 0.446 5 K CB -1.272 31.242 32.500 0.024 0.000 0.688 5 K HN 0.017 nan 8.250 nan 0.000 0.803 6 K N 2.146 122.568 120.400 0.036 0.000 2.095 6 K HA 0.278 4.598 4.320 -0.000 0.000 0.258 6 K C 0.340 176.968 176.600 0.047 0.000 1.120 6 K CA 0.829 57.139 56.287 0.039 0.000 1.026 6 K CB 0.170 32.687 32.500 0.028 0.000 1.256 6 K HN 0.861 nan 8.250 nan 0.000 0.360 7 G N 2.916 111.755 108.800 0.065 0.000 2.812 7 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.232 7 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.232 7 G C -2.877 172.103 174.900 0.133 0.000 2.283 7 G CA -1.016 44.135 45.100 0.084 0.000 0.929 7 G HN 0.328 nan 8.290 nan 0.000 0.471 8 P HA 0.282 nan 4.420 nan 0.000 0.257 8 P C 0.196 177.641 177.300 0.240 0.000 1.189 8 P CA 0.025 63.237 63.100 0.186 0.000 0.780 8 P CB -0.057 31.733 31.700 0.150 0.000 0.772 9 F N 5.687 125.685 119.950 0.080 0.000 2.375 9 F HA 0.698 5.225 4.527 -0.000 0.000 0.317 9 F C 0.111 175.985 175.800 0.123 0.000 1.124 9 F CA -0.752 57.300 58.000 0.087 0.000 1.050 9 F CB 0.285 39.322 39.000 0.062 0.000 1.314 9 F HN 0.238 nan 8.300 nan 0.000 0.511 10 I N -1.711 118.398 120.570 -0.768 0.000 3.981 10 I HA 0.518 4.688 4.170 -0.000 0.000 0.275 10 I C -2.068 173.783 176.117 -0.444 0.000 1.088 10 I CA -1.126 59.730 61.300 -0.740 0.000 1.409 10 I CB 0.590 38.539 38.000 -0.085 0.000 1.137 10 I HN 0.401 nan 8.210 nan 0.000 0.385 11 D N 0.829 121.172 120.400 -0.094 0.000 2.736 11 D HA 0.473 5.113 4.640 -0.000 0.000 0.243 11 D C 0.434 176.745 176.300 0.018 0.000 1.304 11 D CA -0.484 53.563 54.000 0.080 0.000 0.934 11 D CB 2.202 43.157 40.800 0.259 0.000 1.382 11 D HN 0.650 nan 8.370 nan 0.000 0.571 12 L N 1.917 123.049 121.223 -0.151 0.000 2.042 12 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 12 L C 1.887 178.682 176.870 -0.125 0.000 1.076 12 L CA 1.600 56.338 54.840 -0.171 0.000 0.749 12 L CB -0.177 41.739 42.059 -0.239 0.000 0.893 12 L HN 0.578 nan 8.230 nan 0.000 0.432 13 H N 0.284 119.400 119.070 0.077 0.000 2.261 13 H HA -0.264 4.292 4.556 -0.000 0.000 0.290 13 H C 2.137 177.528 175.328 0.106 0.000 1.081 13 H CA 2.251 58.358 56.048 0.099 0.000 1.196 13 H CB -0.969 28.872 29.762 0.132 0.000 1.350 13 H HN 0.417 nan 8.280 nan 0.000 0.498 14 L N -0.145 121.243 121.223 0.274 0.000 2.240 14 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 14 L C 2.560 179.509 176.870 0.132 0.000 1.106 14 L CA 1.060 56.014 54.840 0.189 0.000 0.793 14 L CB -1.183 40.986 42.059 0.183 0.000 0.927 14 L HN 0.069 nan 8.230 nan 0.000 0.446 15 L N -0.623 120.663 121.223 0.104 0.000 2.191 15 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 15 L C 2.278 179.162 176.870 0.023 0.000 1.103 15 L CA 1.274 56.147 54.840 0.054 0.000 0.769 15 L CB -0.185 41.876 42.059 0.003 0.000 0.908 15 L HN 0.288 nan 8.230 nan 0.000 0.438 16 K N -0.630 119.791 120.400 0.035 0.000 2.314 16 K HA -0.009 4.311 4.320 -0.000 0.000 0.198 16 K C 1.845 178.471 176.600 0.044 0.000 1.045 16 K CA 0.389 56.691 56.287 0.026 0.000 0.988 16 K CB 0.131 32.646 32.500 0.024 0.000 0.783 16 K HN 0.113 nan 8.250 nan 0.000 0.484 17 K N 1.145 121.587 120.400 0.071 0.000 2.366 17 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 17 K C 1.814 178.450 176.600 0.061 0.000 1.044 17 K CA 0.284 56.615 56.287 0.073 0.000 0.973 17 K CB 0.018 32.578 32.500 0.100 0.000 0.767 17 K HN -0.065 nan 8.250 nan 0.000 0.475 18 V N 0.580 120.531 119.914 0.062 0.000 2.535 18 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 18 V C 1.477 177.591 176.094 0.034 0.000 1.045 18 V CA 1.456 63.791 62.300 0.059 0.000 1.058 18 V CB 0.063 31.937 31.823 0.086 0.000 0.689 18 V HN 0.135 nan 8.190 nan 0.000 0.461 19 E N 0.068 120.279 120.200 0.020 0.000 2.515 19 E HA -0.112 4.238 4.350 -0.000 0.000 0.201 19 E C 1.949 178.555 176.600 0.010 0.000 1.071 19 E CA 0.449 56.852 56.400 0.005 0.000 0.880 19 E CB -0.052 29.644 29.700 -0.007 0.000 0.828 19 E HN 0.471 nan 8.360 nan 0.000 0.540 20 K N -0.793 119.619 120.400 0.019 0.000 2.348 20 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 20 K C 1.302 177.912 176.600 0.017 0.000 1.052 20 K CA 0.787 57.085 56.287 0.019 0.000 1.004 20 K CB 0.358 32.874 32.500 0.026 0.000 0.873 20 K HN 0.094 nan 8.250 nan 0.000 0.523 21 A N 0.935 123.767 122.820 0.020 0.000 2.251 21 A HA 0.102 4.422 4.320 -0.000 0.000 0.209 21 A C 1.854 179.443 177.584 0.009 0.000 1.187 21 A CA 0.224 52.271 52.037 0.016 0.000 0.823 21 A CB -0.032 18.982 19.000 0.023 0.000 0.846 21 A HN 0.060 nan 8.150 nan 0.000 0.486 22 V N -0.008 119.910 119.914 0.008 0.000 2.379 22 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 22 V C 2.387 178.480 176.094 -0.002 0.000 1.044 22 V CA 2.268 64.570 62.300 0.002 0.000 1.036 22 V CB -0.663 31.160 31.823 0.001 0.000 0.664 22 V HN 0.545 nan 8.190 nan 0.000 0.453 23 E N 1.137 121.337 120.200 -0.000 0.000 2.016 23 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 23 E C 2.462 179.060 176.600 -0.003 0.000 0.985 23 E CA 1.574 57.973 56.400 -0.002 0.000 0.802 23 E CB -0.635 29.065 29.700 -0.000 0.000 0.762 23 E HN 0.668 nan 8.360 nan 0.000 0.448 24 S N -0.249 115.450 115.700 -0.001 0.000 2.359 24 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 24 S C 1.274 175.869 174.600 -0.008 0.000 1.038 24 S CA 0.986 59.184 58.200 -0.003 0.000 1.051 24 S CB -0.805 62.395 63.200 0.000 0.000 0.944 24 S HN 0.512 nan 8.310 nan 0.000 0.433 25 G N 0.481 109.276 108.800 -0.010 0.000 2.384 25 G HA2 0.098 4.058 3.960 -0.000 0.000 0.668 25 G HA3 0.098 4.058 3.960 -0.000 0.000 0.668 25 G C -1.932 172.953 174.900 -0.024 0.000 1.280 25 G CA -0.437 44.652 45.100 -0.017 0.000 0.992 25 G HN 0.348 nan 8.290 nan 0.000 0.512 26 D N 1.511 121.888 120.400 -0.039 0.000 2.541 26 D HA 0.327 4.967 4.640 -0.000 0.000 0.231 26 D C 1.397 177.662 176.300 -0.058 0.000 1.163 26 D CA 0.479 54.443 54.000 -0.060 0.000 1.077 26 D CB 0.472 41.218 40.800 -0.090 0.000 1.110 26 D HN 0.682 nan 8.370 nan 0.000 0.499 27 K N 1.226 121.604 120.400 -0.037 0.000 2.409 27 K HA 0.142 4.462 4.320 -0.000 0.000 0.237 27 K C 0.728 177.317 176.600 -0.018 0.000 1.083 27 K CA -0.172 56.098 56.287 -0.027 0.000 0.914 27 K CB -0.029 32.462 32.500 -0.015 0.000 1.300 27 K HN 0.048 nan 8.250 nan 0.000 0.454 28 K N 1.895 122.295 120.400 -0.000 0.000 2.295 28 K HA 0.376 4.696 4.320 -0.000 0.000 0.239 28 K C -2.505 174.118 176.600 0.038 0.000 0.991 28 K CA -2.215 54.083 56.287 0.019 0.000 0.845 28 K CB 1.802 34.307 32.500 0.009 0.000 1.197 28 K HN -0.034 nan 8.250 nan 0.000 0.441 29 P HA 0.197 nan 4.420 nan 0.000 0.231 29 P C -0.365 176.951 177.300 0.026 0.000 1.257 29 P CA -0.081 63.069 63.100 0.084 0.000 0.656 29 P CB 0.530 32.289 31.700 0.099 0.000 0.993 30 L N -3.139 118.075 121.223 -0.015 0.000 3.077 30 L HA 0.255 4.595 4.340 -0.000 0.000 0.254 30 L C -0.597 176.180 176.870 -0.155 0.000 0.959 30 L CA -0.815 53.990 54.840 -0.058 0.000 1.030 30 L CB 2.011 44.062 42.059 -0.014 0.000 1.679 30 L HN -0.076 nan 8.230 nan 0.000 0.468 31 R N 1.971 122.309 120.500 -0.269 0.000 2.459 31 R HA 0.352 4.692 4.340 -0.000 0.000 0.301 31 R C -0.495 175.313 176.300 -0.820 0.000 1.286 31 R CA 0.224 55.963 56.100 -0.600 0.000 1.046 31 R CB -0.007 30.009 30.300 -0.473 0.000 1.071 31 R HN 0.522 nan 8.270 nan 0.000 0.512 32 T N -0.562 113.638 114.554 -0.589 0.000 2.863 32 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 32 T C 0.422 174.645 174.700 -0.796 0.000 1.009 32 T CA -0.826 60.854 62.100 -0.700 0.000 0.989 32 T CB 1.044 69.807 68.868 -0.174 0.000 1.004 32 T HN 0.630 nan 8.240 nan 0.000 0.455 33 W N 0.527 121.839 121.300 0.021 0.000 2.741 33 W HA 0.157 4.817 4.660 -0.000 0.000 0.317 33 W C 0.528 177.009 176.519 -0.062 0.000 1.029 33 W CA -0.661 56.642 57.345 -0.069 0.000 1.511 33 W CB 0.023 29.414 29.460 -0.115 0.000 1.025 33 W HN 0.736 nan 8.180 nan 0.000 0.554 34 S N 1.788 117.635 115.700 0.246 0.000 4.175 34 S HA 0.167 4.637 4.470 -0.000 0.000 0.193 34 S C 1.003 175.645 174.600 0.071 0.000 1.373 34 S CA -0.180 58.109 58.200 0.148 0.000 0.908 34 S CB -0.351 62.950 63.200 0.169 0.000 1.547 34 S HN 0.182 nan 8.310 nan 0.000 0.440 35 R N 1.841 122.367 120.500 0.044 0.000 2.211 35 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 35 R C 2.083 178.369 176.300 -0.022 0.000 1.144 35 R CA 1.307 57.402 56.100 -0.009 0.000 0.992 35 R CB -0.358 29.929 30.300 -0.021 0.000 0.869 35 R HN 0.669 nan 8.270 nan 0.000 0.462 36 R N 1.273 121.791 120.500 0.031 0.000 2.339 36 R HA 0.017 4.357 4.340 -0.000 0.000 0.199 36 R C 0.087 176.348 176.300 -0.064 0.000 1.018 36 R CA 0.562 56.700 56.100 0.063 0.000 1.036 36 R CB -0.234 30.211 30.300 0.242 0.000 0.899 36 R HN -0.001 nan 8.270 nan 0.000 0.473 37 S N 1.071 116.723 115.700 -0.081 0.000 2.498 37 S HA 0.090 4.560 4.470 -0.000 0.000 0.281 37 S C -0.018 174.464 174.600 -0.197 0.000 1.265 37 S CA -0.660 57.458 58.200 -0.137 0.000 1.071 37 S CB 1.123 64.296 63.200 -0.045 0.000 0.894 37 S HN 0.162 nan 8.310 nan 0.000 0.491 38 T N 4.279 118.654 114.554 -0.298 0.000 2.889 38 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 38 T C 0.312 174.530 174.700 -0.804 0.000 0.995 38 T CA -0.552 61.337 62.100 -0.352 0.000 1.092 38 T CB 0.252 68.983 68.868 -0.229 0.000 0.954 38 T HN 0.542 nan 8.240 nan 0.000 0.506 39 I N 2.838 123.053 120.570 -0.591 0.000 2.532 39 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 39 I C -0.266 175.402 176.117 -0.748 0.000 1.014 39 I CA -0.284 60.582 61.300 -0.723 0.000 1.340 39 I CB 0.309 38.153 38.000 -0.260 0.000 1.422 39 I HN 0.529 nan 8.210 nan 0.000 0.528 40 F N 3.561 123.507 119.950 -0.007 0.000 2.664 40 F HA 0.549 5.076 4.527 -0.000 0.000 0.329 40 F C -1.788 174.001 175.800 -0.018 0.000 1.090 40 F CA -2.266 55.727 58.000 -0.012 0.000 0.978 40 F CB -0.116 38.879 39.000 -0.009 0.000 1.378 40 F HN 0.257 nan 8.300 nan 0.000 0.495 41 P HA -0.097 nan 4.420 nan 0.000 0.230 41 P C 0.133 177.490 177.300 0.095 0.000 1.158 41 P CA 1.356 64.515 63.100 0.098 0.000 0.769 41 P CB 0.082 31.823 31.700 0.068 0.000 0.807 42 N N -0.597 118.190 118.700 0.144 0.000 2.415 42 N HA 0.013 4.753 4.740 -0.000 0.000 0.174 42 N C 1.696 177.285 175.510 0.133 0.000 1.048 42 N CA 0.216 53.321 53.050 0.091 0.000 0.895 42 N CB -0.799 37.697 38.487 0.016 0.000 1.036 42 N HN 0.159 nan 8.380 nan 0.000 0.449 43 M N 1.109 120.871 119.600 0.270 0.000 2.561 43 M HA 0.240 4.720 4.480 -0.000 0.000 0.238 43 M C 0.374 176.738 176.300 0.106 0.000 1.131 43 M CA -0.191 55.251 55.300 0.236 0.000 1.046 43 M CB 0.293 33.129 32.600 0.392 0.000 1.532 43 M HN 0.021 nan 8.290 nan 0.000 0.497 44 I N 1.669 122.284 120.570 0.075 0.000 2.775 44 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 44 I C 0.808 176.929 176.117 0.008 0.000 1.203 44 I CA 1.170 62.480 61.300 0.016 0.000 1.433 44 I CB 0.296 38.299 38.000 0.006 0.000 1.354 44 I HN 0.611 nan 8.210 nan 0.000 0.579 45 G N 7.071 115.865 108.800 -0.009 0.000 2.351 45 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.297 45 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.297 45 G C -0.533 174.359 174.900 -0.013 0.000 1.054 45 G CA -0.247 44.842 45.100 -0.018 0.000 1.123 45 G HN 0.441 nan 8.290 nan 0.000 0.512 46 L N -0.067 121.170 121.223 0.023 0.000 2.279 46 L HA 0.766 5.106 4.340 -0.000 0.000 0.262 46 L C 0.959 177.888 176.870 0.098 0.000 1.019 46 L CA -0.131 54.732 54.840 0.038 0.000 0.823 46 L CB 1.968 44.067 42.059 0.067 0.000 1.358 46 L HN 0.466 nan 8.230 nan 0.000 0.432 47 T N 0.295 114.903 114.554 0.091 0.000 2.749 47 T HA 0.799 5.149 4.350 -0.000 0.000 0.287 47 T C -0.155 174.682 174.700 0.228 0.000 0.970 47 T CA -0.452 61.784 62.100 0.228 0.000 0.980 47 T CB 0.789 69.689 68.868 0.054 0.000 0.924 47 T HN 0.453 nan 8.240 nan 0.000 0.456 48 I N -1.020 119.719 120.570 0.283 0.000 3.434 48 I HA 0.882 5.052 4.170 -0.000 0.000 0.317 48 I C -1.139 174.996 176.117 0.030 0.000 1.230 48 I CA -2.059 59.309 61.300 0.114 0.000 0.918 48 I CB 1.856 39.907 38.000 0.085 0.000 1.337 48 I HN 0.740 nan 8.210 nan 0.000 0.482 49 A N 1.710 124.530 122.820 -0.000 0.000 2.664 49 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 49 A C -0.507 177.078 177.584 0.002 0.000 1.210 49 A CA -0.548 51.475 52.037 -0.024 0.000 0.863 49 A CB -0.228 18.759 19.000 -0.023 0.000 1.464 49 A HN 0.745 nan 8.150 nan 0.000 0.438 50 V N 0.071 119.956 119.914 -0.049 0.000 3.681 50 V HA 0.205 4.325 4.120 -0.000 0.000 0.298 50 V C 1.099 177.014 176.094 -0.299 0.000 1.097 50 V CA -0.387 61.831 62.300 -0.136 0.000 1.125 50 V CB 0.040 31.825 31.823 -0.064 0.000 1.140 50 V HN 0.839 nan 8.190 nan 0.000 0.476 51 H N 1.985 120.758 119.070 -0.495 0.000 2.481 51 H HA 0.302 4.858 4.556 -0.000 0.000 0.339 51 H C 0.362 175.575 175.328 -0.191 0.000 1.131 51 H CA -0.056 55.684 56.048 -0.514 0.000 1.301 51 H CB 1.525 31.067 29.762 -0.367 0.000 1.476 51 H HN 0.893 nan 8.280 nan 0.000 0.529 52 N N 2.429 121.008 118.700 -0.202 0.000 2.648 52 N HA 0.084 4.824 4.740 -0.000 0.000 0.234 52 N C 1.196 176.817 175.510 0.185 0.000 1.034 52 N CA 0.699 53.752 53.050 0.005 0.000 1.205 52 N CB -0.038 38.394 38.487 -0.092 0.000 1.573 52 N HN 0.576 nan 8.380 nan 0.000 0.615 53 G N -0.752 108.072 108.800 0.041 0.000 2.453 53 G HA2 0.188 4.148 3.960 -0.000 0.000 0.184 53 G HA3 0.188 4.148 3.960 -0.000 0.000 0.184 53 G C 1.207 176.226 174.900 0.198 0.000 1.342 53 G CA -0.026 45.200 45.100 0.210 0.000 0.771 53 G HN 0.299 nan 8.290 nan 0.000 0.956 54 R N -0.296 120.180 120.500 -0.040 0.000 2.191 54 R HA 0.494 4.834 4.340 -0.000 0.000 0.187 54 R C 1.700 177.943 176.300 -0.095 0.000 1.078 54 R CA 0.466 56.567 56.100 0.001 0.000 1.139 54 R CB -0.088 30.213 30.300 0.002 0.000 1.120 54 R HN 0.250 nan 8.270 nan 0.000 0.536 55 Q N -0.772 118.889 119.800 -0.232 0.000 3.079 55 Q HA 0.368 4.708 4.340 -0.000 0.000 0.206 55 Q C -0.505 175.329 176.000 -0.277 0.000 1.168 55 Q CA -0.610 55.134 55.803 -0.099 0.000 0.338 55 Q CB 0.822 29.575 28.738 0.025 0.000 5.762 55 Q HN 0.138 nan 8.270 nan 0.000 0.302 56 H N -0.915 117.995 119.070 -0.267 0.000 2.812 56 H HA 0.569 5.125 4.556 -0.000 0.000 0.355 56 H C -1.192 174.033 175.328 -0.171 0.000 1.207 56 H CA -0.808 55.093 56.048 -0.244 0.000 1.217 56 H CB 1.754 31.379 29.762 -0.229 0.000 1.874 56 H HN 0.246 nan 8.280 nan 0.000 0.581 57 V N -0.667 119.228 119.914 -0.032 0.000 2.569 57 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 57 V C -2.815 173.227 176.094 -0.087 0.000 1.044 57 V CA -2.345 59.919 62.300 -0.060 0.000 0.874 57 V CB 1.904 33.688 31.823 -0.065 0.000 1.002 57 V HN 0.624 nan 8.190 nan 0.000 0.424 58 P HA 0.195 nan 4.420 nan 0.000 0.264 58 P C -0.349 176.681 177.300 -0.450 0.000 1.236 58 P CA 0.392 63.340 63.100 -0.255 0.000 0.811 58 P CB 0.944 32.516 31.700 -0.214 0.000 0.840 59 V N 2.224 121.867 119.914 -0.453 0.000 2.569 59 V HA 0.563 4.683 4.120 -0.000 0.000 0.301 59 V C -0.566 175.299 176.094 -0.381 0.000 1.044 59 V CA -0.993 61.043 62.300 -0.440 0.000 0.874 59 V CB 1.101 32.881 31.823 -0.072 0.000 1.002 59 V HN 0.069 nan 8.190 nan 0.000 0.424 60 F N 2.747 122.655 119.950 -0.069 0.000 2.403 60 F HA 0.836 5.363 4.527 -0.000 0.000 0.326 60 F C 0.690 176.397 175.800 -0.156 0.000 1.099 60 F CA -1.246 56.705 58.000 -0.082 0.000 1.036 60 F CB 0.906 39.862 39.000 -0.074 0.000 1.336 60 F HN 0.417 nan 8.300 nan 0.000 0.497 61 V N -0.483 119.486 119.914 0.092 0.000 3.134 61 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 61 V C -0.038 176.007 176.094 -0.082 0.000 1.069 61 V CA -0.437 61.831 62.300 -0.054 0.000 1.048 61 V CB 1.485 33.299 31.823 -0.015 0.000 1.119 61 V HN 0.877 nan 8.190 nan 0.000 0.461 62 T N -0.567 113.903 114.554 -0.139 0.000 2.804 62 T HA 0.247 4.597 4.350 -0.000 0.000 0.290 62 T C 0.484 175.127 174.700 -0.095 0.000 1.099 62 T CA -0.359 61.673 62.100 -0.113 0.000 1.011 62 T CB 2.005 70.784 68.868 -0.148 0.000 1.291 62 T HN 0.828 nan 8.240 nan 0.000 0.523 63 D N 0.559 120.919 120.400 -0.067 0.000 2.074 63 D HA -0.123 4.517 4.640 -0.000 0.000 0.221 63 D C 1.474 177.733 176.300 -0.068 0.000 0.972 63 D CA 1.674 55.643 54.000 -0.052 0.000 0.901 63 D CB 0.071 40.852 40.800 -0.031 0.000 1.047 63 D HN 0.632 nan 8.370 nan 0.000 0.453 64 E N 0.680 120.851 120.200 -0.049 0.000 2.267 64 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 64 E C 1.326 177.839 176.600 -0.145 0.000 0.998 64 E CA 0.337 56.711 56.400 -0.043 0.000 0.830 64 E CB -0.696 29.013 29.700 0.016 0.000 0.751 64 E HN 0.339 nan 8.360 nan 0.000 0.491 65 M N 2.040 121.517 119.600 -0.206 0.000 2.685 65 M HA 0.115 4.595 4.480 -0.000 0.000 0.316 65 M C -0.164 175.821 176.300 -0.525 0.000 1.523 65 M CA 0.077 55.073 55.300 -0.507 0.000 1.472 65 M CB 0.157 32.606 32.600 -0.251 0.000 1.525 65 M HN 0.125 nan 8.290 nan 0.000 0.471 66 V N 2.128 121.625 119.914 -0.695 0.000 4.454 66 V HA 0.361 4.481 4.120 -0.000 0.000 0.159 66 V C 1.683 177.639 176.094 -0.230 0.000 1.262 66 V CA 0.748 62.852 62.300 -0.327 0.000 1.223 66 V CB -1.102 30.626 31.823 -0.158 0.000 1.452 66 V HN 0.601 nan 8.190 nan 0.000 0.595 67 G N 0.420 109.159 108.800 -0.101 0.000 2.601 67 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 67 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 67 G C 0.626 175.624 174.900 0.163 0.000 1.132 67 G CA 1.032 46.164 45.100 0.054 0.000 0.761 67 G HN 0.809 nan 8.290 nan 0.000 0.550 68 H N -0.470 118.610 119.070 0.016 0.000 2.053 68 H HA 0.445 5.001 4.556 -0.000 0.000 0.322 68 H C -0.033 175.252 175.328 -0.072 0.000 1.833 68 H CA -0.421 55.633 56.048 0.010 0.000 1.406 68 H CB 0.497 30.357 29.762 0.163 0.000 1.707 68 H HN -0.048 nan 8.280 nan 0.000 0.576 69 K N 0.520 120.902 120.400 -0.031 0.000 2.501 69 K HA 0.113 4.433 4.320 -0.000 0.000 0.252 69 K C 0.210 176.562 176.600 -0.413 0.000 0.934 69 K CA -0.616 55.576 56.287 -0.158 0.000 0.797 69 K CB 2.658 35.083 32.500 -0.126 0.000 1.270 69 K HN 0.249 nan 8.250 nan 0.000 0.431 70 L N 1.926 123.026 121.223 -0.205 0.000 2.270 70 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 70 L C 2.124 178.755 176.870 -0.398 0.000 1.107 70 L CA 2.258 57.002 54.840 -0.160 0.000 0.772 70 L CB -0.544 41.535 42.059 0.033 0.000 0.902 70 L HN 1.030 nan 8.230 nan 0.000 0.439 71 G N -1.003 107.599 108.800 -0.330 0.000 2.418 71 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 71 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 71 G C 1.383 176.073 174.900 -0.350 0.000 1.158 71 G CA 0.766 45.716 45.100 -0.251 0.000 0.771 71 G HN 0.516 nan 8.290 nan 0.000 0.545 72 E N 0.422 120.290 120.200 -0.553 0.000 2.035 72 E HA -0.186 4.164 4.350 -0.000 0.000 0.204 72 E C 0.923 177.309 176.600 -0.357 0.000 1.025 72 E CA 1.136 57.250 56.400 -0.476 0.000 0.835 72 E CB -0.532 28.833 29.700 -0.558 0.000 0.764 72 E HN 0.631 nan 8.360 nan 0.000 0.457 73 F N 0.485 120.425 119.950 -0.017 0.000 2.640 73 F HA 0.607 5.134 4.527 -0.000 0.000 0.354 73 F C -0.098 175.678 175.800 -0.042 0.000 1.213 73 F CA -0.823 57.161 58.000 -0.026 0.000 1.314 73 F CB 0.077 39.066 39.000 -0.017 0.000 1.679 73 F HN -0.093 nan 8.300 nan 0.000 0.622 74 A N 2.123 124.953 122.820 0.016 0.000 2.500 74 A HA 0.604 4.924 4.320 -0.000 0.000 0.291 74 A C -2.793 174.784 177.584 -0.012 0.000 1.048 74 A CA -1.365 50.672 52.037 0.001 0.000 0.791 74 A CB 1.141 20.123 19.000 -0.030 0.000 1.309 74 A HN 0.215 nan 8.150 nan 0.000 0.397 75 P HA 0.288 nan 4.420 nan 0.000 0.268 75 P C 0.101 177.403 177.300 0.004 0.000 1.208 75 P CA 0.358 63.457 63.100 -0.001 0.000 0.777 75 P CB 1.230 32.929 31.700 -0.001 0.000 0.875 76 T N 0.615 115.176 114.554 0.011 0.000 3.330 76 T HA 0.139 4.489 4.350 -0.000 0.000 0.240 76 T C 0.966 175.686 174.700 0.033 0.000 0.988 76 T CA 0.134 62.248 62.100 0.023 0.000 1.253 76 T CB 0.126 69.002 68.868 0.014 0.000 1.163 76 T HN 0.372 nan 8.240 nan 0.000 0.382 77 R N 0.960 121.481 120.500 0.036 0.000 2.730 77 R HA 0.736 5.076 4.340 -0.000 0.000 0.228 77 R C -0.755 175.581 176.300 0.060 0.000 1.312 77 R CA -0.524 55.607 56.100 0.051 0.000 1.093 77 R CB 0.450 30.789 30.300 0.065 0.000 1.583 77 R HN 0.119 nan 8.270 nan 0.000 0.535 78 T N 0.285 114.885 114.554 0.077 0.000 2.893 78 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 78 T C -1.619 173.170 174.700 0.148 0.000 1.027 78 T CA -0.633 61.517 62.100 0.082 0.000 0.988 78 T CB 1.094 69.985 68.868 0.038 0.000 1.043 78 T HN 0.558 nan 8.240 nan 0.000 0.461 79 Y N 2.993 123.292 120.300 -0.001 0.000 2.252 79 Y HA 0.337 4.887 4.550 -0.000 0.000 0.318 79 Y C -0.111 175.789 175.900 -0.001 0.000 1.220 79 Y CA -0.829 57.271 58.100 -0.001 0.000 1.207 79 Y CB 0.426 38.885 38.460 -0.001 0.000 1.244 79 Y HN 0.655 nan 8.280 nan 0.000 0.404 80 R N 0.000 120.543 120.500 0.071 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 56.152 56.100 0.087 0.000 0.921 80 R CB 0.000 30.419 30.300 0.198 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535