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 1ox9_1_H DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.578 174.600 -0.036 0.000 1.055 4 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 4 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 5 Q N 1.151 120.931 119.800 -0.033 0.000 2.329 5 Q HA 0.214 4.554 4.340 -0.000 0.000 0.208 5 Q C -0.061 175.914 176.000 -0.042 0.000 0.934 5 Q CA 0.356 56.137 55.803 -0.036 0.000 0.951 5 Q CB -0.428 28.293 28.738 -0.027 0.000 1.017 5 Q HN 0.484 nan 8.270 nan 0.000 0.490 6 L N 1.265 122.458 121.223 -0.049 0.000 2.375 6 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 6 L C 1.041 177.869 176.870 -0.070 0.000 1.107 6 L CA -0.587 54.219 54.840 -0.058 0.000 0.806 6 L CB 0.901 42.923 42.059 -0.062 0.000 1.146 6 L HN 0.014 nan 8.230 nan 0.000 0.447 7 T N 0.307 114.822 114.554 -0.065 0.000 2.855 7 T HA 0.200 4.550 4.350 -0.000 0.000 0.322 7 T C -2.131 172.525 174.700 -0.072 0.000 1.088 7 T CA -1.117 60.948 62.100 -0.058 0.000 1.104 7 T CB 0.302 69.168 68.868 -0.003 0.000 0.996 7 T HN 0.314 nan 8.240 nan 0.000 0.549 8 P HA 0.218 nan 4.420 nan 0.000 0.270 8 P C 0.511 177.844 177.300 0.055 0.000 1.227 8 P CA -0.483 62.569 63.100 -0.081 0.000 0.788 8 P CB 0.456 32.034 31.700 -0.203 0.000 0.926 9 R N 1.306 121.853 120.500 0.078 0.000 2.250 9 R HA 0.092 4.432 4.340 -0.000 0.000 0.194 9 R C 2.116 178.535 176.300 0.200 0.000 0.927 9 R CA -0.013 56.154 56.100 0.111 0.000 1.052 9 R CB -0.072 30.259 30.300 0.052 0.000 1.055 9 R HN 0.265 nan 8.270 nan 0.000 0.537 10 R N 1.397 121.973 120.500 0.126 0.000 2.133 10 R HA -0.128 4.212 4.340 -0.000 0.000 0.245 10 R C -0.872 175.285 176.300 -0.238 0.000 1.137 10 R CA 2.371 58.401 56.100 -0.118 0.000 0.947 10 R CB -0.996 29.206 30.300 -0.162 0.000 0.865 10 R HN 0.265 nan 8.270 nan 0.000 0.437 11 P HA -0.166 nan 4.420 nan 0.000 0.218 11 P C 0.744 177.971 177.300 -0.123 0.000 1.149 11 P CA 1.491 64.504 63.100 -0.144 0.000 0.817 11 P CB -0.230 31.392 31.700 -0.129 0.000 0.785 12 Y N 0.152 120.454 120.300 0.004 0.000 2.242 12 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 12 Y C 2.678 178.640 175.900 0.103 0.000 1.137 12 Y CA 0.968 59.095 58.100 0.046 0.000 1.181 12 Y CB -1.388 37.096 38.460 0.040 0.000 0.989 12 Y HN -0.171 nan 8.280 nan 0.000 0.527 13 L N -1.151 120.246 121.223 0.290 0.000 2.179 13 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 13 L C 2.287 179.472 176.870 0.525 0.000 1.096 13 L CA 0.608 55.700 54.840 0.421 0.000 0.779 13 L CB -0.508 41.852 42.059 0.503 0.000 0.922 13 L HN 0.230 nan 8.230 nan 0.000 0.443 14 L N -0.068 121.317 121.223 0.270 0.000 2.083 14 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 14 L C 2.804 179.867 176.870 0.322 0.000 1.083 14 L CA 1.578 56.621 54.840 0.339 0.000 0.752 14 L CB -0.177 41.892 42.059 0.016 0.000 0.899 14 L HN 0.103 nan 8.230 nan 0.000 0.433 15 R N -0.971 119.644 120.500 0.192 0.000 2.093 15 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 15 R C 2.299 178.750 176.300 0.252 0.000 1.101 15 R CA 0.965 57.177 56.100 0.186 0.000 0.979 15 R CB -0.446 29.891 30.300 0.062 0.000 0.877 15 R HN 0.502 nan 8.270 nan 0.000 0.441 16 A N 0.906 123.866 122.820 0.233 0.000 1.841 16 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 16 A C 1.886 179.554 177.584 0.139 0.000 1.199 16 A CA 1.399 53.511 52.037 0.126 0.000 0.621 16 A CB -0.854 18.167 19.000 0.035 0.000 0.835 16 A HN 0.232 nan 8.150 nan 0.000 0.445 17 F N -1.906 118.207 119.950 0.272 0.000 2.202 17 F HA -0.161 4.366 4.527 0.000 0.000 0.301 17 F C 2.185 178.189 175.800 0.340 0.000 1.082 17 F CA 1.592 59.801 58.000 0.350 0.000 1.313 17 F CB -0.657 38.529 39.000 0.310 0.000 1.024 17 F HN 0.433 nan 8.300 nan 0.000 0.495 18 Y N 1.257 121.753 120.300 0.326 0.000 2.114 18 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 18 Y C 2.282 178.264 175.900 0.136 0.000 1.143 18 Y CA 1.880 60.092 58.100 0.186 0.000 1.135 18 Y CB -0.576 37.954 38.460 0.117 0.000 0.980 18 Y HN 0.104 nan 8.280 nan 0.000 0.499 19 E N -1.375 118.911 120.200 0.144 0.000 2.106 19 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 19 E C 1.935 178.560 176.600 0.042 0.000 0.984 19 E CA 1.166 57.586 56.400 0.033 0.000 0.806 19 E CB -0.668 29.101 29.700 0.114 0.000 0.750 19 E HN 0.655 nan 8.360 nan 0.000 0.458 20 W N 1.867 123.122 121.300 -0.076 0.000 2.354 20 W HA -0.158 4.502 4.660 -0.000 0.000 0.315 20 W C 1.804 178.279 176.519 -0.074 0.000 1.206 20 W CA 1.277 58.568 57.345 -0.090 0.000 1.290 20 W CB -0.472 28.898 29.460 -0.149 0.000 1.152 20 W HN -0.064 nan 8.180 nan 0.000 0.489 21 L N 0.289 121.420 121.223 -0.153 0.000 2.127 21 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 21 L C 2.390 179.059 176.870 -0.335 0.000 1.089 21 L CA 1.130 55.762 54.840 -0.347 0.000 0.757 21 L CB -0.814 41.176 42.059 -0.115 0.000 0.899 21 L HN 0.089 nan 8.230 nan 0.000 0.434 22 L N -1.101 119.942 121.223 -0.300 0.000 2.341 22 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 22 L C 1.687 178.432 176.870 -0.208 0.000 1.115 22 L CA 0.498 55.174 54.840 -0.272 0.000 0.820 22 L CB -0.366 41.498 42.059 -0.324 0.000 0.944 22 L HN 0.222 nan 8.230 nan 0.000 0.452 23 D N 0.105 120.384 120.400 -0.202 0.000 2.347 23 D HA -0.056 4.584 4.640 -0.000 0.000 0.215 23 D C 1.039 177.219 176.300 -0.200 0.000 0.976 23 D CA 0.717 54.627 54.000 -0.150 0.000 0.884 23 D CB 0.144 40.901 40.800 -0.072 0.000 0.915 23 D HN 0.328 nan 8.370 nan 0.000 0.526 24 N N 0.879 119.389 118.700 -0.317 0.000 2.275 24 N HA 0.007 4.747 4.740 -0.000 0.000 0.236 24 N C -0.540 174.826 175.510 -0.241 0.000 1.154 24 N CA 0.029 52.889 53.050 -0.318 0.000 0.866 24 N CB 0.947 39.113 38.487 -0.535 0.000 1.093 24 N HN -0.100 nan 8.380 nan 0.000 0.515 25 Q N 0.442 120.124 119.800 -0.196 0.000 2.447 25 Q HA -0.143 4.197 4.340 -0.000 0.000 0.348 25 Q C -1.114 174.797 176.000 -0.148 0.000 1.421 25 Q CA 0.856 56.570 55.803 -0.149 0.000 0.978 25 Q CB -1.730 26.942 28.738 -0.109 0.000 1.191 25 Q HN 0.464 nan 8.270 nan 0.000 0.371 26 L N -0.669 120.450 121.223 -0.174 0.000 2.388 26 L HA 0.737 5.077 4.340 -0.000 0.000 0.264 26 L C 0.387 177.185 176.870 -0.119 0.000 0.998 26 L CA -0.947 53.805 54.840 -0.146 0.000 0.817 26 L CB 2.159 44.107 42.059 -0.185 0.000 1.338 26 L HN 0.250 nan 8.230 nan 0.000 0.414 27 T N -0.802 113.710 114.554 -0.070 0.000 2.744 27 T HA 0.541 4.891 4.350 -0.000 0.000 0.291 27 T C -2.694 172.032 174.700 0.043 0.000 0.957 27 T CA -2.041 60.056 62.100 -0.005 0.000 1.002 27 T CB 1.167 70.083 68.868 0.080 0.000 0.919 27 T HN 0.169 nan 8.240 nan 0.000 0.468 28 P HA 0.407 nan 4.420 nan 0.000 0.280 28 P C -0.888 176.529 177.300 0.195 0.000 1.244 28 P CA -0.385 62.768 63.100 0.088 0.000 0.784 28 P CB 0.357 32.133 31.700 0.127 0.000 0.913 29 H N 1.514 120.320 119.070 -0.440 0.000 2.589 29 H HA 0.505 5.061 4.556 -0.000 0.000 0.351 29 H C -0.702 174.291 175.328 -0.558 0.000 1.074 29 H CA -0.605 55.111 56.048 -0.555 0.000 1.203 29 H CB 0.872 30.147 29.762 -0.811 0.000 1.558 29 H HN 0.207 nan 8.280 nan 0.000 0.522 30 L N 3.080 124.198 121.223 -0.176 0.000 2.309 30 L HA 0.395 4.735 4.340 -0.000 0.000 0.282 30 L C -0.543 176.342 176.870 0.025 0.000 1.036 30 L CA -0.540 54.267 54.840 -0.056 0.000 0.806 30 L CB 1.602 43.664 42.059 0.005 0.000 1.220 30 L HN 0.423 nan 8.230 nan 0.000 0.429 31 V N 5.107 125.071 119.914 0.083 0.000 2.328 31 V HA 0.477 4.597 4.120 -0.000 0.000 0.278 31 V C -0.132 176.023 176.094 0.101 0.000 1.021 31 V CA -0.626 61.750 62.300 0.126 0.000 0.838 31 V CB 1.529 33.453 31.823 0.168 0.000 0.999 31 V HN 0.472 nan 8.190 nan 0.000 0.447 32 V N 3.066 123.035 119.914 0.091 0.000 2.732 32 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 32 V C -0.249 175.880 176.094 0.057 0.000 1.053 32 V CA -0.734 61.608 62.300 0.071 0.000 0.957 32 V CB 2.252 34.116 31.823 0.068 0.000 1.018 32 V HN 0.830 nan 8.190 nan 0.000 0.452 33 D N 1.599 122.022 120.400 0.038 0.000 2.499 33 D HA 0.231 4.871 4.640 -0.000 0.000 0.225 33 D C 1.016 177.328 176.300 0.020 0.000 1.124 33 D CA -0.263 53.755 54.000 0.031 0.000 0.938 33 D CB 1.191 42.005 40.800 0.024 0.000 1.014 33 D HN 0.406 nan 8.370 nan 0.000 0.517 34 V N 1.873 121.801 119.914 0.024 0.000 2.794 34 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 34 V C 1.631 177.729 176.094 0.006 0.000 1.103 34 V CA 2.035 64.342 62.300 0.012 0.000 1.125 34 V CB -1.657 30.176 31.823 0.016 0.000 0.702 34 V HN 0.619 nan 8.190 nan 0.000 0.494 35 T N -1.357 113.203 114.554 0.011 0.000 3.509 35 T HA 0.379 4.729 4.350 -0.000 0.000 0.250 35 T C 0.168 174.872 174.700 0.006 0.000 1.076 35 T CA -0.011 62.094 62.100 0.008 0.000 0.966 35 T CB -1.059 67.816 68.868 0.012 0.000 1.046 35 T HN 0.533 nan 8.240 nan 0.000 0.591 36 L N 0.911 122.135 121.223 0.003 0.000 2.309 36 L HA 0.613 4.953 4.340 -0.000 0.000 0.261 36 L C -2.242 174.627 176.870 -0.002 0.000 1.021 36 L CA -3.054 51.787 54.840 0.002 0.000 0.823 36 L CB 1.976 44.035 42.059 0.000 0.000 1.366 36 L HN -0.057 nan 8.230 nan 0.000 0.423 37 P HA 0.138 nan 4.420 nan 0.000 0.275 37 P C 0.506 177.802 177.300 -0.006 0.000 1.227 37 P CA 0.372 63.471 63.100 -0.002 0.000 0.781 37 P CB 1.261 32.964 31.700 0.004 0.000 0.906 38 G N 1.263 110.055 108.800 -0.012 0.000 2.176 38 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 38 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 38 G C 0.018 174.901 174.900 -0.028 0.000 0.979 38 G CA -0.006 45.083 45.100 -0.018 0.000 0.641 38 G HN 0.545 nan 8.290 nan 0.000 0.530 39 V N 1.380 121.277 119.914 -0.028 0.000 2.508 39 V HA 0.416 4.536 4.120 -0.000 0.000 0.281 39 V C 0.498 176.560 176.094 -0.052 0.000 1.041 39 V CA 0.393 62.672 62.300 -0.035 0.000 1.016 39 V CB 1.433 33.242 31.823 -0.023 0.000 0.984 39 V HN 0.432 nan 8.190 nan 0.000 0.478 40 Q N 4.229 123.984 119.800 -0.075 0.000 2.674 40 Q HA 0.552 4.892 4.340 -0.000 0.000 0.249 40 Q C -0.859 175.053 176.000 -0.147 0.000 1.011 40 Q CA -0.337 55.404 55.803 -0.103 0.000 0.734 40 Q CB 1.952 30.627 28.738 -0.105 0.000 1.201 40 Q HN 0.744 nan 8.270 nan 0.000 0.498 41 V N -1.452 118.372 119.914 -0.150 0.000 3.102 41 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 41 V C -2.835 173.093 176.094 -0.276 0.000 1.135 41 V CA -3.069 59.093 62.300 -0.230 0.000 1.022 41 V CB 1.818 33.561 31.823 -0.134 0.000 1.056 41 V HN 0.309 nan 8.190 nan 0.000 0.436 42 P HA 0.264 nan 4.420 nan 0.000 0.263 42 P C 1.047 178.305 177.300 -0.069 0.000 1.601 42 P CA -0.229 62.664 63.100 -0.345 0.000 1.161 42 P CB 0.257 31.531 31.700 -0.711 0.000 1.730 43 M N 1.181 120.754 119.600 -0.045 0.000 2.192 43 M HA -0.225 4.255 4.480 -0.000 0.000 0.256 43 M C 1.708 178.033 176.300 0.041 0.000 1.076 43 M CA 1.780 57.081 55.300 0.003 0.000 1.075 43 M CB -1.253 31.339 32.600 -0.014 0.000 1.368 43 M HN 0.273 nan 8.290 nan 0.000 0.406 44 E N -0.255 119.972 120.200 0.045 0.000 2.147 44 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 44 E C 1.703 178.271 176.600 -0.054 0.000 1.005 44 E CA 1.618 58.007 56.400 -0.019 0.000 0.810 44 E CB -0.306 29.360 29.700 -0.057 0.000 0.736 44 E HN 0.597 nan 8.360 nan 0.000 0.460 45 Y N -0.332 119.952 120.300 -0.028 0.000 2.457 45 Y HA 0.197 4.747 4.550 -0.000 0.000 0.292 45 Y C 0.967 176.885 175.900 0.029 0.000 1.125 45 Y CA 0.423 58.535 58.100 0.020 0.000 1.254 45 Y CB -0.312 38.179 38.460 0.052 0.000 1.012 45 Y HN -0.028 nan 8.280 nan 0.000 0.555 46 A N 1.138 124.045 122.820 0.146 0.000 2.407 46 A HA 0.530 4.850 4.320 -0.000 0.000 0.248 46 A C 0.057 177.678 177.584 0.062 0.000 1.082 46 A CA -0.338 51.756 52.037 0.095 0.000 0.785 46 A CB 0.313 19.349 19.000 0.060 0.000 1.020 46 A HN 0.123 nan 8.150 nan 0.000 0.489 47 R N 1.166 121.702 120.500 0.060 0.000 2.538 47 R HA 0.365 4.705 4.340 -0.000 0.000 0.292 47 R C -1.387 174.936 176.300 0.038 0.000 1.008 47 R CA -0.655 55.469 56.100 0.041 0.000 0.896 47 R CB 0.982 31.308 30.300 0.044 0.000 1.187 47 R HN 0.832 nan 8.270 nan 0.000 0.440 48 D N 1.292 121.708 120.400 0.026 0.000 2.737 48 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 48 D C 0.604 176.920 176.300 0.027 0.000 1.157 48 D CA 1.656 55.670 54.000 0.024 0.000 0.694 48 D CB -0.887 39.927 40.800 0.024 0.000 1.021 48 D HN 1.000 nan 8.370 nan 0.000 0.420 49 G N 0.233 109.048 108.800 0.025 0.000 2.395 49 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.300 49 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.300 49 G C 0.028 174.948 174.900 0.034 0.000 0.998 49 G CA 0.939 46.054 45.100 0.025 0.000 1.046 49 G HN 0.669 nan 8.290 nan 0.000 0.513 50 Q N -1.410 118.417 119.800 0.044 0.000 2.541 50 Q HA 0.588 4.928 4.340 -0.000 0.000 0.259 50 Q C -1.315 174.730 176.000 0.076 0.000 0.974 50 Q CA -0.816 55.022 55.803 0.057 0.000 0.955 50 Q CB 1.924 30.697 28.738 0.058 0.000 1.517 50 Q HN 0.458 nan 8.270 nan 0.000 0.412 51 I N 2.275 122.897 120.570 0.087 0.000 2.689 51 I HA 0.631 4.801 4.170 -0.000 0.000 0.299 51 I C -1.316 174.877 176.117 0.126 0.000 1.059 51 I CA -1.012 60.356 61.300 0.114 0.000 1.055 51 I CB 1.970 40.036 38.000 0.110 0.000 1.243 51 I HN 0.427 nan 8.210 nan 0.000 0.425 52 V N 7.419 127.420 119.914 0.144 0.000 2.513 52 V HA 0.527 4.646 4.120 -0.000 0.000 0.299 52 V C -0.323 175.824 176.094 0.088 0.000 1.035 52 V CA -0.442 61.941 62.300 0.139 0.000 0.889 52 V CB 1.758 33.701 31.823 0.200 0.000 0.988 52 V HN 0.499 nan 8.190 nan 0.000 0.440 53 L N 3.865 125.094 121.223 0.010 0.000 2.354 53 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 53 L C -0.131 176.533 176.870 -0.343 0.000 1.008 53 L CA -0.455 54.345 54.840 -0.067 0.000 0.819 53 L CB 2.113 44.236 42.059 0.108 0.000 1.339 53 L HN 0.633 nan 8.230 nan 0.000 0.420 54 N N 2.438 120.881 118.700 -0.428 0.000 2.457 54 N HA 0.365 5.105 4.740 -0.000 0.000 0.250 54 N C 0.272 175.555 175.510 -0.378 0.000 0.982 54 N CA -0.438 52.260 53.050 -0.587 0.000 0.941 54 N CB 0.902 39.079 38.487 -0.517 0.000 1.120 54 N HN 0.701 nan 8.380 nan 0.000 0.505 55 I N 1.287 121.664 120.570 -0.322 0.000 3.914 55 I HA 0.443 4.613 4.170 -0.000 0.000 0.333 55 I C 0.636 176.700 176.117 -0.088 0.000 1.449 55 I CA -0.708 60.367 61.300 -0.375 0.000 1.135 55 I CB 0.171 37.876 38.000 -0.492 0.000 1.073 55 I HN 0.254 nan 8.210 nan 0.000 0.401 56 A N 2.480 125.273 122.820 -0.044 0.000 2.536 56 A HA 0.204 4.524 4.320 -0.000 0.000 0.234 56 A C -1.313 176.275 177.584 0.005 0.000 1.076 56 A CA -0.412 51.632 52.037 0.011 0.000 0.769 56 A CB -0.395 18.597 19.000 -0.013 0.000 1.020 56 A HN 0.233 nan 8.150 nan 0.000 0.508 57 P HA -0.160 nan 4.420 nan 0.000 0.217 57 P C 1.301 178.595 177.300 -0.010 0.000 1.150 57 P CA 1.681 64.792 63.100 0.019 0.000 0.832 57 P CB 0.008 31.717 31.700 0.015 0.000 0.787 58 R N -0.824 119.664 120.500 -0.020 0.000 2.276 58 R HA 0.227 4.567 4.340 -0.000 0.000 0.203 58 R C 1.597 177.877 176.300 -0.034 0.000 1.017 58 R CA 1.250 57.336 56.100 -0.024 0.000 1.010 58 R CB -0.685 29.601 30.300 -0.023 0.000 0.900 58 R HN 0.060 nan 8.270 nan 0.000 0.469 59 A N 0.914 123.703 122.820 -0.051 0.000 2.167 59 A HA 0.308 4.628 4.320 -0.000 0.000 0.208 59 A C 0.554 178.093 177.584 -0.076 0.000 1.198 59 A CA -0.133 51.859 52.037 -0.075 0.000 0.863 59 A CB 0.758 19.695 19.000 -0.105 0.000 0.904 59 A HN 0.072 nan 8.150 nan 0.000 0.484 60 V N -0.197 119.676 119.914 -0.069 0.000 2.732 60 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 60 V C 0.438 176.543 176.094 0.018 0.000 1.053 60 V CA -0.204 62.077 62.300 -0.030 0.000 0.957 60 V CB 1.682 33.397 31.823 -0.179 0.000 1.018 60 V HN 0.343 nan 8.190 nan 0.000 0.452 61 G N 0.867 109.715 108.800 0.081 0.000 2.502 61 G HA2 0.495 4.455 3.960 -0.000 0.000 0.311 61 G HA3 0.495 4.455 3.960 -0.000 0.000 0.311 61 G C -0.104 174.844 174.900 0.080 0.000 1.270 61 G CA -0.512 44.623 45.100 0.059 0.000 0.948 61 G HN 0.843 nan 8.290 nan 0.000 0.487 62 N N -0.399 118.331 118.700 0.050 0.000 2.727 62 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 62 N C 0.267 175.820 175.510 0.072 0.000 1.040 62 N CA 0.180 53.258 53.050 0.047 0.000 0.712 62 N CB -0.567 37.944 38.487 0.040 0.000 0.912 62 N HN 0.519 nan 8.380 nan 0.000 0.545 63 L N 0.651 121.906 121.223 0.053 0.000 2.455 63 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 63 L C 0.013 176.878 176.870 -0.010 0.000 1.174 63 L CA 0.688 55.551 54.840 0.037 0.000 0.869 63 L CB 0.432 42.405 42.059 -0.142 0.000 1.130 63 L HN 0.259 nan 8.230 nan 0.000 0.474 64 E N 6.460 126.671 120.200 0.018 0.000 2.185 64 E HA 0.310 4.660 4.350 -0.000 0.000 0.261 64 E C -0.741 175.826 176.600 -0.054 0.000 0.879 64 E CA -0.449 55.938 56.400 -0.021 0.000 0.756 64 E CB 1.870 31.571 29.700 0.003 0.000 1.152 64 E HN 0.597 nan 8.360 nan 0.000 0.416 65 L N 3.200 124.358 121.223 -0.108 0.000 2.657 65 L HA 0.391 4.731 4.340 -0.000 0.000 0.239 65 L C 0.471 177.271 176.870 -0.117 0.000 1.215 65 L CA -0.374 54.386 54.840 -0.133 0.000 1.161 65 L CB 0.020 41.956 42.059 -0.205 0.000 1.436 65 L HN 0.547 nan 8.230 nan 0.000 0.414 66 A N 0.923 123.691 122.820 -0.087 0.000 2.296 66 A HA 0.288 4.608 4.320 -0.000 0.000 0.276 66 A C 0.931 178.449 177.584 -0.111 0.000 1.356 66 A CA -0.209 51.775 52.037 -0.089 0.000 0.825 66 A CB 0.333 19.303 19.000 -0.050 0.000 1.308 66 A HN 0.540 nan 8.150 nan 0.000 0.515 67 N N -0.453 118.192 118.700 -0.091 0.000 2.368 67 N HA -0.045 4.695 4.740 -0.000 0.000 0.178 67 N C 0.880 176.398 175.510 0.013 0.000 1.076 67 N CA 1.018 54.029 53.050 -0.066 0.000 0.889 67 N CB -0.022 38.436 38.487 -0.049 0.000 1.040 67 N HN 0.764 nan 8.380 nan 0.000 0.463 68 D N 0.844 121.248 120.400 0.008 0.000 2.120 68 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 68 D C 0.388 176.698 176.300 0.016 0.000 0.972 68 D CA 0.965 54.983 54.000 0.031 0.000 0.837 68 D CB 0.225 41.036 40.800 0.019 0.000 0.989 68 D HN 0.494 nan 8.370 nan 0.000 0.469 69 E N -0.910 119.284 120.200 -0.009 0.000 2.401 69 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 69 E C -1.568 175.023 176.600 -0.015 0.000 1.039 69 E CA -1.030 55.360 56.400 -0.018 0.000 0.814 69 E CB 1.708 31.400 29.700 -0.013 0.000 1.275 69 E HN -0.163 nan 8.360 nan 0.000 0.448 70 V N 1.578 121.493 119.914 0.002 0.000 2.432 70 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 70 V C -0.036 176.123 176.094 0.109 0.000 1.043 70 V CA -0.376 61.955 62.300 0.051 0.000 0.925 70 V CB 0.298 32.169 31.823 0.079 0.000 0.985 70 V HN 0.670 nan 8.190 nan 0.000 0.466 71 R N 4.618 125.203 120.500 0.141 0.000 2.795 71 R HA 0.935 5.275 4.340 -0.000 0.000 0.275 71 R C -1.218 175.238 176.300 0.260 0.000 0.981 71 R CA -0.747 55.408 56.100 0.091 0.000 0.917 71 R CB 2.285 32.587 30.300 0.003 0.000 1.202 71 R HN 0.629 nan 8.270 nan 0.000 0.469 72 F N -2.062 117.870 119.950 -0.030 0.000 2.890 72 F HA 0.393 4.920 4.527 0.000 0.000 0.326 72 F C -2.107 173.687 175.800 -0.009 0.000 1.143 72 F CA -1.421 56.562 58.000 -0.029 0.000 0.906 72 F CB 0.861 39.832 39.000 -0.048 0.000 1.303 72 F HN 0.357 nan 8.300 nan 0.000 0.447 73 N N 1.344 120.141 118.700 0.162 0.000 2.456 73 N HA 0.812 5.552 4.740 -0.000 0.000 0.288 73 N C -0.862 174.754 175.510 0.177 0.000 1.059 73 N CA -0.172 52.922 53.050 0.073 0.000 0.946 73 N CB 1.924 40.441 38.487 0.051 0.000 1.150 73 N HN 1.056 nan 8.380 nan 0.000 0.479 74 A N 1.624 124.490 122.820 0.077 0.000 2.569 74 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 74 A C -0.843 176.613 177.584 -0.213 0.000 1.136 74 A CA -0.769 51.233 52.037 -0.057 0.000 0.710 74 A CB 1.538 20.477 19.000 -0.103 0.000 1.303 74 A HN 0.593 nan 8.150 nan 0.000 0.413 75 R N -0.037 120.244 120.500 -0.365 0.000 2.387 75 R HA 0.564 4.904 4.340 -0.000 0.000 0.314 75 R C -1.899 174.089 176.300 -0.520 0.000 0.958 75 R CA -0.045 55.891 56.100 -0.273 0.000 0.846 75 R CB 1.180 31.400 30.300 -0.133 0.000 1.147 75 R HN 0.500 nan 8.270 nan 0.000 0.447 76 F N 0.986 120.869 119.950 -0.112 0.000 2.402 76 F HA 0.318 4.845 4.527 0.000 0.000 0.355 76 F C 1.253 177.058 175.800 0.008 0.000 1.123 76 F CA -0.602 57.280 58.000 -0.197 0.000 1.021 76 F CB 2.087 40.805 39.000 -0.470 0.000 1.160 76 F HN 0.855 nan 8.300 nan 0.000 0.451 77 G N 2.043 110.973 108.800 0.216 0.000 2.341 77 G HA2 0.021 3.981 3.960 -0.000 0.000 0.292 77 G HA3 0.021 3.981 3.960 -0.000 0.000 0.292 77 G C 1.173 176.146 174.900 0.121 0.000 1.021 77 G CA 0.611 45.837 45.100 0.211 0.000 0.905 77 G HN 1.731 nan 8.290 nan 0.000 0.508 78 G N -1.219 107.620 108.800 0.065 0.000 2.363 78 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.238 78 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.238 78 G C 0.612 175.539 174.900 0.045 0.000 1.062 78 G CA 0.365 45.489 45.100 0.039 0.000 0.629 78 G HN 1.394 nan 8.290 nan 0.000 0.514 79 I N 4.444 125.064 120.570 0.083 0.000 2.517 79 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 79 I C -1.528 174.646 176.117 0.095 0.000 1.106 79 I CA -1.675 59.677 61.300 0.086 0.000 1.402 79 I CB 0.879 38.944 38.000 0.107 0.000 1.399 79 I HN 0.033 nan 8.210 nan 0.000 0.535 80 P HA 0.164 nan 4.420 nan 0.000 0.276 80 P C -0.838 176.508 177.300 0.077 0.000 1.253 80 P CA -0.257 62.875 63.100 0.053 0.000 0.766 80 P CB 0.913 32.630 31.700 0.028 0.000 0.845 81 R N 2.959 123.531 120.500 0.119 0.000 2.548 81 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 81 R C -0.521 175.818 176.300 0.065 0.000 1.061 81 R CA -0.629 55.527 56.100 0.094 0.000 0.915 81 R CB 1.734 32.104 30.300 0.116 0.000 1.210 81 R HN 0.470 nan 8.270 nan 0.000 0.442 82 Q N 2.477 122.260 119.800 -0.028 0.000 2.259 82 Q HA 0.500 4.840 4.340 -0.000 0.000 0.249 82 Q C -0.805 175.070 176.000 -0.207 0.000 0.914 82 Q CA -0.919 54.819 55.803 -0.109 0.000 0.904 82 Q CB 2.021 30.704 28.738 -0.092 0.000 1.213 82 Q HN 0.242 nan 8.270 nan 0.000 0.428 83 V N 1.348 121.003 119.914 -0.430 0.000 2.769 83 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 83 V C -0.432 175.404 176.094 -0.429 0.000 1.058 83 V CA -0.781 61.205 62.300 -0.524 0.000 0.952 83 V CB 1.740 33.010 31.823 -0.921 0.000 1.019 83 V HN 0.893 nan 8.190 nan 0.000 0.445 84 S N 2.075 117.621 115.700 -0.257 0.000 2.619 84 S HA 0.713 5.183 4.470 -0.000 0.000 0.280 84 S C -1.361 173.186 174.600 -0.088 0.000 1.150 84 S CA -0.420 57.695 58.200 -0.142 0.000 0.978 84 S CB 1.484 64.623 63.200 -0.102 0.000 1.041 84 S HN 0.544 nan 8.310 nan 0.000 0.485 85 V N 6.926 126.816 119.914 -0.039 0.000 2.419 85 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 85 V C -2.335 173.745 176.094 -0.023 0.000 1.017 85 V CA -1.841 60.449 62.300 -0.015 0.000 0.844 85 V CB 1.539 33.381 31.823 0.032 0.000 1.011 85 V HN 0.758 nan 8.190 nan 0.000 0.429 86 P HA 0.026 nan 4.420 nan 0.000 0.263 86 P C 1.084 178.330 177.300 -0.092 0.000 1.195 86 P CA -0.052 63.024 63.100 -0.040 0.000 0.762 86 P CB 1.179 32.864 31.700 -0.025 0.000 0.799 87 L N 3.236 124.391 121.223 -0.113 0.000 2.283 87 L HA -0.258 4.082 4.340 -0.000 0.000 0.217 87 L C 2.169 178.724 176.870 -0.525 0.000 1.104 87 L CA 2.340 57.033 54.840 -0.244 0.000 0.772 87 L CB -1.479 40.478 42.059 -0.170 0.000 0.899 87 L HN 0.406 nan 8.230 nan 0.000 0.439 88 A N -1.174 121.356 122.820 -0.484 0.000 2.066 88 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 88 A C 2.383 179.816 177.584 -0.252 0.000 1.157 88 A CA 1.237 52.954 52.037 -0.532 0.000 0.670 88 A CB -0.315 18.573 19.000 -0.186 0.000 0.804 88 A HN 0.451 nan 8.150 nan 0.000 0.453 89 A N -0.486 122.242 122.820 -0.153 0.000 2.021 89 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 89 A C 0.981 178.550 177.584 -0.024 0.000 1.163 89 A CA 0.400 52.400 52.037 -0.061 0.000 0.676 89 A CB -0.511 18.471 19.000 -0.030 0.000 0.818 89 A HN 0.281 nan 8.150 nan 0.000 0.453 90 V N 2.145 122.035 119.914 -0.041 0.000 2.452 90 V HA -0.062 4.058 4.120 -0.000 0.000 0.286 90 V C 1.264 177.462 176.094 0.173 0.000 0.995 90 V CA 0.525 62.868 62.300 0.071 0.000 1.116 90 V CB -0.107 31.747 31.823 0.052 0.000 0.954 90 V HN 0.495 nan 8.190 nan 0.000 0.473 91 L N 4.044 125.368 121.223 0.167 0.000 2.253 91 L HA 0.485 4.825 4.340 -0.000 0.000 0.205 91 L C 0.969 177.895 176.870 0.095 0.000 1.078 91 L CA 0.991 55.916 54.840 0.143 0.000 0.805 91 L CB -0.043 42.065 42.059 0.082 0.000 0.963 91 L HN 0.751 nan 8.230 nan 0.000 0.459 92 A N -0.332 122.513 122.820 0.042 0.000 2.586 92 A HA 0.678 4.998 4.320 -0.000 0.000 0.290 92 A C -1.770 175.725 177.584 -0.148 0.000 1.086 92 A CA -0.365 51.539 52.037 -0.222 0.000 0.665 92 A CB 1.849 20.798 19.000 -0.085 0.000 1.279 92 A HN -0.016 nan 8.150 nan 0.000 0.423 93 I N 0.674 121.062 120.570 -0.304 0.000 2.582 93 I HA 0.796 4.966 4.170 -0.000 0.000 0.292 93 I C -1.464 174.628 176.117 -0.042 0.000 1.066 93 I CA -0.714 60.509 61.300 -0.129 0.000 1.053 93 I CB 1.972 39.971 38.000 -0.001 0.000 1.241 93 I HN 1.017 nan 8.210 nan 0.000 0.421 94 Y N 5.272 125.586 120.300 0.023 0.000 2.788 94 Y HA 0.827 5.377 4.550 -0.000 0.000 0.335 94 Y C -1.546 174.360 175.900 0.011 0.000 1.287 94 Y CA -1.285 56.822 58.100 0.012 0.000 1.068 94 Y CB 0.651 39.090 38.460 -0.034 0.000 1.340 94 Y HN 0.567 nan 8.280 nan 0.000 0.449 95 A N 1.985 125.000 122.820 0.325 0.000 2.276 95 A HA 0.570 4.890 4.320 -0.000 0.000 0.316 95 A C 1.008 178.688 177.584 0.160 0.000 1.229 95 A CA -0.493 51.613 52.037 0.115 0.000 0.851 95 A CB 1.043 20.050 19.000 0.012 0.000 1.165 95 A HN 0.956 nan 8.150 nan 0.000 0.513 96 R N 1.334 121.761 120.500 -0.122 0.000 2.081 96 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 96 R C 1.115 177.365 176.300 -0.084 0.000 1.131 96 R CA 2.247 58.243 56.100 -0.173 0.000 0.960 96 R CB -0.123 29.899 30.300 -0.463 0.000 0.856 96 R HN 0.867 nan 8.270 nan 0.000 0.436 97 E N 0.664 120.817 120.200 -0.078 0.000 2.070 97 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 97 E C 1.003 177.573 176.600 -0.049 0.000 1.004 97 E CA 2.018 58.383 56.400 -0.058 0.000 0.805 97 E CB -0.077 29.586 29.700 -0.063 0.000 0.744 97 E HN 0.714 nan 8.360 nan 0.000 0.451 98 N N -2.662 116.012 118.700 -0.043 0.000 2.143 98 N HA 0.173 4.913 4.740 -0.000 0.000 0.229 98 N C 0.759 176.250 175.510 -0.032 0.000 1.294 98 N CA 0.389 53.417 53.050 -0.036 0.000 0.883 98 N CB 0.841 39.310 38.487 -0.030 0.000 1.148 98 N HN 0.153 nan 8.380 nan 0.000 0.511 99 G N -0.466 108.316 108.800 -0.031 0.000 2.166 99 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 99 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 99 G C 0.354 175.275 174.900 0.035 0.000 0.986 99 G CA 0.247 45.310 45.100 -0.061 0.000 0.683 99 G HN 0.892 nan 8.290 nan 0.000 0.527 100 A N -0.384 122.488 122.820 0.087 0.000 2.488 100 A HA 0.803 5.123 4.320 -0.000 0.000 0.249 100 A C 1.176 178.921 177.584 0.268 0.000 1.083 100 A CA 1.373 53.516 52.037 0.177 0.000 0.768 100 A CB 0.648 19.750 19.000 0.169 0.000 1.017 100 A HN 2.195 nan 8.150 nan 0.000 0.496 101 G N -0.380 108.591 108.800 0.286 0.000 2.566 101 G HA2 0.556 4.515 3.960 -0.000 0.000 0.138 101 G HA3 0.556 4.515 3.960 -0.000 0.000 0.138 101 G C -0.430 174.373 174.900 -0.161 0.000 1.133 101 G CA 0.528 45.747 45.100 0.197 0.000 1.037 101 G HN 1.777 nan 8.290 nan 0.000 0.491 102 T N -0.381 113.908 114.554 -0.441 0.000 3.128 102 T HA 0.517 4.867 4.350 -0.000 0.000 0.363 102 T C -1.079 173.229 174.700 -0.653 0.000 1.610 102 T CA -0.364 61.373 62.100 -0.605 0.000 1.126 102 T CB 1.011 69.229 68.868 -1.083 0.000 1.416 102 T HN 0.627 nan 8.240 nan 0.000 0.480 103 M N 3.650 122.997 119.600 -0.420 0.000 2.314 103 M HA 0.536 5.016 4.480 -0.000 0.000 0.342 103 M C -0.724 175.363 176.300 -0.355 0.000 1.171 103 M CA -0.560 54.528 55.300 -0.353 0.000 1.098 103 M CB 0.757 33.273 32.600 -0.139 0.000 1.559 103 M HN 0.455 nan 8.290 nan 0.000 0.459 104 F N 1.227 121.156 119.950 -0.035 0.000 2.410 104 F HA 0.223 4.750 4.527 -0.000 0.000 0.348 104 F C 0.881 176.690 175.800 0.016 0.000 1.106 104 F CA -0.749 57.243 58.000 -0.014 0.000 1.163 104 F CB 0.327 39.324 39.000 -0.004 0.000 1.129 104 F HN 0.530 nan 8.300 nan 0.000 0.516 105 E N 4.464 124.815 120.200 0.252 0.000 2.422 105 E HA 0.151 4.501 4.350 -0.000 0.000 0.260 105 E C -2.383 174.320 176.600 0.171 0.000 1.108 105 E CA -1.493 55.004 56.400 0.161 0.000 0.943 105 E CB 0.541 30.325 29.700 0.139 0.000 0.961 105 E HN 0.257 nan 8.360 nan 0.000 0.443 106 P HA 0.173 nan 4.420 nan 0.000 0.274 106 P C -1.315 176.069 177.300 0.140 0.000 1.231 106 P CA 0.094 63.275 63.100 0.135 0.000 0.790 106 P CB 0.693 32.450 31.700 0.093 0.000 0.951 107 E N 0.062 120.364 120.200 0.170 0.000 2.343 107 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 107 E C 0.324 176.937 176.600 0.022 0.000 0.910 107 E CA -0.762 55.690 56.400 0.087 0.000 0.757 107 E CB 1.963 31.705 29.700 0.069 0.000 1.218 107 E HN 0.286 nan 8.360 nan 0.000 0.435 108 A N 2.215 125.017 122.820 -0.030 0.000 1.917 108 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 108 A C 2.077 179.610 177.584 -0.086 0.000 1.182 108 A CA 2.501 54.513 52.037 -0.041 0.000 0.633 108 A CB -0.646 18.328 19.000 -0.044 0.000 0.819 108 A HN 0.669 nan 8.150 nan 0.000 0.448 109 A N -1.577 121.116 122.820 -0.212 0.000 1.933 109 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 109 A C 2.008 179.463 177.584 -0.214 0.000 1.175 109 A CA 1.468 53.336 52.037 -0.282 0.000 0.628 109 A CB -0.782 17.927 19.000 -0.485 0.000 0.814 109 A HN 0.698 nan 8.150 nan 0.000 0.444 110 Y N -0.350 119.956 120.300 0.010 0.000 2.546 110 Y HA 0.115 4.665 4.550 -0.000 0.000 0.287 110 Y C -0.011 175.897 175.900 0.013 0.000 1.158 110 Y CA -0.182 57.924 58.100 0.011 0.000 1.307 110 Y CB 0.170 38.637 38.460 0.012 0.000 1.036 110 Y HN 0.291 nan 8.280 nan 0.000 0.532 111 D N 0.000 120.466 120.400 0.110 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 54.044 54.000 0.074 0.000 0.868 111 D CB 0.000 40.844 40.800 0.074 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683