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 3f1e_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.585 123.154 120.570 -0.002 0.000 2.389 4 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 4 I C -0.482 175.634 176.117 -0.002 0.000 0.999 4 I CA -0.426 60.873 61.300 -0.002 0.000 1.129 4 I CB 1.458 39.457 38.000 -0.002 0.000 1.288 4 I HN 0.094 nan 8.210 nan 0.000 0.444 5 R N 7.947 128.446 120.500 -0.002 0.000 2.215 5 R HA 0.521 4.861 4.340 -0.000 0.000 0.336 5 R C -0.560 175.738 176.300 -0.003 0.000 0.996 5 R CA -0.485 55.613 56.100 -0.002 0.000 0.847 5 R CB 0.833 31.132 30.300 -0.002 0.000 1.127 5 R HN 0.671 nan 8.270 nan 0.000 0.465 6 I N 2.410 122.978 120.570 -0.004 0.000 2.330 6 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 6 I C -0.561 175.553 176.117 -0.005 0.000 1.001 6 I CA -0.917 60.380 61.300 -0.005 0.000 1.193 6 I CB 1.410 39.407 38.000 -0.005 0.000 1.345 6 I HN 0.211 nan 8.210 nan 0.000 0.461 7 K N 6.229 126.625 120.400 -0.007 0.000 2.118 7 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 7 K C -0.995 175.598 176.600 -0.011 0.000 0.991 7 K CA -0.750 55.532 56.287 -0.007 0.000 0.916 7 K CB 2.332 34.826 32.500 -0.009 0.000 1.041 7 K HN 0.579 nan 8.250 nan 0.000 0.455 8 L N 3.197 124.415 121.223 -0.009 0.000 2.471 8 L HA 0.334 4.674 4.340 -0.000 0.000 0.263 8 L C -0.344 176.517 176.870 -0.014 0.000 0.985 8 L CA -0.107 54.725 54.840 -0.013 0.000 0.868 8 L CB 1.359 43.414 42.059 -0.007 0.000 1.203 8 L HN 0.410 nan 8.230 nan 0.000 0.429 9 R N 1.515 121.992 120.500 -0.039 0.000 2.598 9 R HA 0.958 5.298 4.340 -0.000 0.000 0.279 9 R C -0.103 176.129 176.300 -0.113 0.000 0.984 9 R CA -1.004 55.059 56.100 -0.061 0.000 0.999 9 R CB 2.053 32.303 30.300 -0.084 0.000 1.114 9 R HN 0.660 nan 8.270 nan 0.000 0.493 10 G N 0.373 109.092 108.800 -0.136 0.000 2.442 10 G HA2 0.217 4.177 3.960 -0.000 0.000 0.296 10 G HA3 0.217 4.177 3.960 -0.000 0.000 0.296 10 G C -0.506 174.350 174.900 -0.073 0.000 1.564 10 G CA -0.847 44.125 45.100 -0.213 0.000 0.828 10 G HN 0.513 nan 8.290 nan 0.000 0.571 11 F N -0.314 119.704 119.950 0.113 0.000 2.234 11 F HA 0.162 4.689 4.527 -0.000 0.000 0.296 11 F C 1.304 177.274 175.800 0.284 0.000 1.089 11 F CA 0.276 58.358 58.000 0.137 0.000 1.343 11 F CB 0.550 39.590 39.000 0.066 0.000 1.040 11 F HN 0.230 nan 8.300 nan 0.000 0.498 12 D N 0.176 120.771 120.400 0.326 0.000 2.380 12 D HA -0.004 4.636 4.640 -0.000 0.000 0.230 12 D C 1.163 177.491 176.300 0.046 0.000 1.154 12 D CA -0.026 54.079 54.000 0.175 0.000 0.859 12 D CB 0.329 41.172 40.800 0.071 0.000 1.045 12 D HN 0.355 nan 8.370 nan 0.000 0.495 13 H N 3.350 122.332 119.070 -0.148 0.000 2.462 13 H HA 0.022 4.578 4.556 0.000 0.000 0.292 13 H C 0.826 176.048 175.328 -0.175 0.000 1.049 13 H CA 0.625 56.450 56.048 -0.372 0.000 1.334 13 H CB 0.391 29.566 29.762 -0.979 0.000 1.404 13 H HN 0.281 nan 8.280 nan 0.000 0.544 14 K N 0.644 120.547 120.400 -0.829 0.000 2.097 14 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 14 K C 2.527 179.001 176.600 -0.210 0.000 1.049 14 K CA 2.061 58.039 56.287 -0.515 0.000 0.933 14 K CB 0.018 32.241 32.500 -0.462 0.000 0.717 14 K HN 0.538 nan 8.250 nan 0.000 0.442 15 T N -0.260 114.203 114.554 -0.152 0.000 2.939 15 T HA -0.008 4.342 4.350 -0.000 0.000 0.254 15 T C 1.859 176.529 174.700 -0.050 0.000 1.041 15 T CA 0.096 62.152 62.100 -0.074 0.000 1.142 15 T CB -0.175 68.666 68.868 -0.044 0.000 0.874 15 T HN -0.001 nan 8.240 nan 0.000 0.452 16 L N 1.632 122.831 121.223 -0.040 0.000 2.042 16 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 16 L C 2.140 179.004 176.870 -0.010 0.000 1.076 16 L CA 2.294 57.127 54.840 -0.012 0.000 0.749 16 L CB -1.246 40.827 42.059 0.024 0.000 0.893 16 L HN 0.303 nan 8.230 nan 0.000 0.432 17 D N -0.550 119.840 120.400 -0.016 0.000 2.183 17 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 17 D C 2.149 178.442 176.300 -0.011 0.000 0.969 17 D CA 1.102 55.101 54.000 -0.002 0.000 0.842 17 D CB 0.380 41.191 40.800 0.018 0.000 0.957 17 D HN 0.384 nan 8.370 nan 0.000 0.484 18 A N 0.160 122.964 122.820 -0.025 0.000 1.902 18 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 18 A C 2.323 179.898 177.584 -0.016 0.000 1.181 18 A CA 2.350 54.373 52.037 -0.023 0.000 0.623 18 A CB -0.612 18.369 19.000 -0.032 0.000 0.818 18 A HN 0.346 nan 8.150 nan 0.000 0.443 19 S N -0.457 115.234 115.700 -0.016 0.000 2.446 19 S HA 0.285 4.755 4.470 -0.000 0.000 0.225 19 S C 2.040 176.634 174.600 -0.009 0.000 1.016 19 S CA 0.922 59.115 58.200 -0.012 0.000 0.943 19 S CB -0.383 62.809 63.200 -0.014 0.000 0.786 19 S HN 0.771 nan 8.310 nan 0.000 0.508 20 A N 1.887 124.703 122.820 -0.007 0.000 1.873 20 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 20 A C 2.325 179.907 177.584 -0.003 0.000 1.186 20 A CA 1.522 53.557 52.037 -0.003 0.000 0.616 20 A CB -0.889 18.112 19.000 0.001 0.000 0.823 20 A HN 0.569 nan 8.150 nan 0.000 0.442 21 Q N -0.646 119.152 119.800 -0.003 0.000 2.230 21 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 21 Q C 2.072 178.070 176.000 -0.004 0.000 0.963 21 Q CA 1.323 57.124 55.803 -0.003 0.000 0.866 21 Q CB -0.107 28.629 28.738 -0.002 0.000 0.931 21 Q HN 0.491 nan 8.270 nan 0.000 0.452 22 K N 1.233 121.629 120.400 -0.006 0.000 2.063 22 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 22 K C 1.895 178.492 176.600 -0.005 0.000 1.048 22 K CA 1.184 57.468 56.287 -0.006 0.000 0.928 22 K CB -0.464 32.032 32.500 -0.008 0.000 0.713 22 K HN 0.336 nan 8.250 nan 0.000 0.442 23 I N 0.736 121.303 120.570 -0.005 0.000 2.454 23 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 23 I C 2.166 178.281 176.117 -0.003 0.000 1.156 23 I CA 0.622 61.919 61.300 -0.004 0.000 1.433 23 I CB -0.044 37.953 38.000 -0.005 0.000 1.082 23 I HN -0.103 nan 8.210 nan 0.000 0.432 24 V N 0.587 120.499 119.914 -0.003 0.000 2.488 24 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 24 V C 2.235 178.328 176.094 -0.002 0.000 1.046 24 V CA 1.445 63.743 62.300 -0.002 0.000 1.053 24 V CB -0.553 31.269 31.823 -0.002 0.000 0.679 24 V HN 0.421 nan 8.190 nan 0.000 0.458 25 E N 0.803 121.001 120.200 -0.003 0.000 2.114 25 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 25 E C 2.201 178.800 176.600 -0.003 0.000 1.008 25 E CA 1.620 58.018 56.400 -0.003 0.000 0.810 25 E CB -0.310 29.388 29.700 -0.003 0.000 0.739 25 E HN 0.642 nan 8.360 nan 0.000 0.456 26 A N 1.638 124.456 122.820 -0.003 0.000 1.824 26 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 26 A C 2.454 180.037 177.584 -0.002 0.000 1.244 26 A CA 1.287 53.322 52.037 -0.003 0.000 0.604 26 A CB -1.053 17.945 19.000 -0.003 0.000 0.900 26 A HN 0.268 nan 8.150 nan 0.000 0.455 27 A N -0.561 122.258 122.820 -0.003 0.000 1.940 27 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 27 A C 2.272 179.855 177.584 -0.002 0.000 1.176 27 A CA 1.783 53.818 52.037 -0.002 0.000 0.631 27 A CB -0.521 18.478 19.000 -0.002 0.000 0.814 27 A HN 0.554 nan 8.150 nan 0.000 0.446 28 R N -0.997 119.502 120.500 -0.002 0.000 2.064 28 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 28 R C 1.712 178.011 176.300 -0.001 0.000 1.144 28 R CA 1.246 57.345 56.100 -0.002 0.000 0.932 28 R CB -0.262 30.038 30.300 -0.001 0.000 0.833 28 R HN 0.378 nan 8.270 nan 0.000 0.429 29 R N 1.396 121.895 120.500 -0.002 0.000 4.902 29 R HA -0.028 4.312 4.340 -0.000 0.000 0.201 29 R C -0.310 175.989 176.300 -0.002 0.000 2.020 29 R CA 0.756 56.855 56.100 -0.002 0.000 1.674 29 R CB -0.159 30.140 30.300 -0.002 0.000 1.349 29 R HN 0.334 nan 8.270 nan 0.000 0.813 30 S N -2.477 113.222 115.700 -0.002 0.000 2.725 30 S HA 0.166 4.636 4.470 -0.000 0.000 0.196 30 S C 0.076 174.675 174.600 -0.001 0.000 0.803 30 S CA -0.240 57.959 58.200 -0.002 0.000 1.452 30 S CB 0.251 63.450 63.200 -0.002 0.000 1.273 30 S HN 0.539 nan 8.310 nan 0.000 0.575 31 G N 1.516 110.315 108.800 -0.001 0.000 2.564 31 G HA2 0.591 4.551 3.960 -0.000 0.000 0.139 31 G HA3 0.591 4.551 3.960 -0.000 0.000 0.139 31 G C -0.099 174.800 174.900 -0.001 0.000 1.147 31 G CA 0.158 45.257 45.100 -0.001 0.000 1.031 31 G HN 1.220 nan 8.290 nan 0.000 0.482 32 A N -0.375 122.445 122.820 -0.001 0.000 2.325 32 A HA 0.587 4.907 4.320 -0.000 0.000 0.260 32 A C 0.630 178.213 177.584 -0.001 0.000 1.133 32 A CA 0.437 52.474 52.037 -0.001 0.000 0.801 32 A CB -0.373 18.626 19.000 -0.001 0.000 1.092 32 A HN 0.745 nan 8.150 nan 0.000 0.504 33 Q N -1.012 118.787 119.800 -0.001 0.000 2.330 33 Q HA 0.426 4.766 4.340 -0.000 0.000 0.279 33 Q C -1.099 174.901 176.000 -0.001 0.000 1.024 33 Q CA 0.128 55.931 55.803 -0.001 0.000 0.900 33 Q CB 0.693 29.431 28.738 -0.001 0.000 1.221 33 Q HN 0.344 nan 8.270 nan 0.000 0.396 34 V N 1.800 121.714 119.914 -0.001 0.000 2.532 34 V HA 0.168 4.288 4.120 -0.000 0.000 0.294 34 V C -0.356 175.738 176.094 -0.001 0.000 1.036 34 V CA -0.943 61.356 62.300 -0.001 0.000 0.876 34 V CB 1.710 33.532 31.823 -0.001 0.000 1.012 34 V HN 0.898 nan 8.190 nan 0.000 0.432 35 S N 3.561 119.260 115.700 -0.001 0.000 2.498 35 S HA 0.424 4.894 4.470 -0.000 0.000 0.281 35 S C 0.895 175.495 174.600 0.000 0.000 1.265 35 S CA 0.144 58.344 58.200 -0.000 0.000 1.071 35 S CB 0.958 64.157 63.200 -0.000 0.000 0.894 35 S HN 1.348 nan 8.310 nan 0.000 0.491 36 G N 3.359 112.159 108.800 0.000 0.000 2.855 36 G HA2 0.281 4.241 3.960 -0.000 0.000 0.248 36 G HA3 0.281 4.241 3.960 -0.000 0.000 0.248 36 G C -2.683 172.218 174.900 0.001 0.000 1.243 36 G CA -1.158 43.943 45.100 0.001 0.000 0.881 36 G HN 0.632 nan 8.290 nan 0.000 0.598 37 P HA 0.105 nan 4.420 nan 0.000 0.262 37 P C -0.246 177.056 177.300 0.004 0.000 1.199 37 P CA 0.384 63.486 63.100 0.003 0.000 0.763 37 P CB 0.263 31.965 31.700 0.004 0.000 0.790 38 I N 6.095 126.668 120.570 0.005 0.000 2.287 38 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 38 I C -1.895 174.227 176.117 0.009 0.000 1.069 38 I CA -2.660 58.643 61.300 0.005 0.000 1.237 38 I CB 0.815 38.817 38.000 0.004 0.000 1.418 38 I HN 0.103 nan 8.210 nan 0.000 0.481 39 P HA 0.125 nan 4.420 nan 0.000 0.266 39 P C -0.593 176.716 177.300 0.016 0.000 1.215 39 P CA 0.290 63.399 63.100 0.015 0.000 0.763 39 P CB 0.929 32.634 31.700 0.008 0.000 0.806 40 L N 5.694 126.932 121.223 0.023 0.000 2.334 40 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 40 L C -1.738 175.145 176.870 0.022 0.000 1.018 40 L CA -2.630 52.221 54.840 0.018 0.000 0.811 40 L CB 1.327 43.396 42.059 0.016 0.000 1.271 40 L HN 0.201 nan 8.230 nan 0.000 0.443 41 P HA -0.005 nan 4.420 nan 0.000 0.260 41 P C -0.589 176.714 177.300 0.004 0.000 1.185 41 P CA 0.005 63.108 63.100 0.005 0.000 0.763 41 P CB 0.094 31.793 31.700 -0.002 0.000 0.776 42 T N 5.214 119.769 114.554 0.002 0.000 2.834 42 T HA 0.154 4.504 4.350 -0.000 0.000 0.298 42 T C 0.724 175.394 174.700 -0.049 0.000 0.966 42 T CA -0.456 61.628 62.100 -0.027 0.000 1.141 42 T CB 0.245 69.080 68.868 -0.055 0.000 0.905 42 T HN 0.195 nan 8.240 nan 0.000 0.535 43 R N 2.465 122.936 120.500 -0.048 0.000 2.389 43 R HA 0.407 4.747 4.340 -0.000 0.000 0.295 43 R C -0.739 175.517 176.300 -0.074 0.000 1.075 43 R CA -0.327 55.744 56.100 -0.048 0.000 1.005 43 R CB 0.810 31.095 30.300 -0.026 0.000 0.987 43 R HN 0.388 nan 8.270 nan 0.000 0.452 44 V N 4.894 124.755 119.914 -0.089 0.000 2.482 44 V HA 0.289 4.410 4.120 -0.000 0.000 0.295 44 V C 0.232 176.221 176.094 -0.175 0.000 1.026 44 V CA -0.892 61.333 62.300 -0.125 0.000 0.856 44 V CB 1.932 33.683 31.823 -0.120 0.000 1.001 44 V HN 0.500 nan 8.190 nan 0.000 0.424 45 R N 4.380 124.737 120.500 -0.238 0.000 2.248 45 R HA 0.402 4.742 4.340 -0.000 0.000 0.337 45 R C -0.042 175.897 176.300 -0.602 0.000 1.106 45 R CA -0.200 55.637 56.100 -0.439 0.000 0.959 45 R CB 0.555 30.569 30.300 -0.478 0.000 1.075 45 R HN 0.604 nan 8.270 nan 0.000 0.480 46 R N 2.798 122.992 120.500 -0.509 0.000 2.349 46 R HA 0.368 4.708 4.340 -0.000 0.000 0.299 46 R C -0.411 175.648 176.300 -0.401 0.000 1.027 46 R CA -0.068 55.797 56.100 -0.391 0.000 0.958 46 R CB 1.060 31.211 30.300 -0.248 0.000 1.047 46 R HN 0.369 nan 8.270 nan 0.000 0.468 47 F N 1.330 121.278 119.950 -0.003 0.000 2.553 47 F HA 0.200 4.727 4.527 -0.000 0.000 0.335 47 F C 0.408 176.238 175.800 0.050 0.000 1.148 47 F CA -0.976 57.047 58.000 0.039 0.000 0.963 47 F CB 2.255 41.310 39.000 0.091 0.000 1.217 47 F HN 0.446 nan 8.300 nan 0.000 0.441 48 T N 0.755 115.457 114.554 0.247 0.000 2.875 48 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 48 T C -0.700 174.075 174.700 0.124 0.000 0.995 48 T CA -0.778 61.434 62.100 0.187 0.000 1.060 48 T CB 2.186 71.160 68.868 0.177 0.000 0.967 48 T HN 0.421 nan 8.240 nan 0.000 0.476 49 V N 2.832 122.784 119.914 0.063 0.000 3.114 49 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 49 V C -1.271 174.831 176.094 0.013 0.000 1.168 49 V CA -1.467 60.860 62.300 0.045 0.000 1.015 49 V CB 2.009 33.879 31.823 0.078 0.000 1.050 49 V HN 0.925 nan 8.190 nan 0.000 0.433 50 I N 4.338 124.924 120.570 0.028 0.000 2.496 50 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 50 I C 1.442 177.577 176.117 0.031 0.000 1.080 50 I CA 0.494 61.811 61.300 0.028 0.000 1.404 50 I CB 0.817 38.846 38.000 0.048 0.000 1.403 50 I HN 0.820 nan 8.210 nan 0.000 0.539 51 R N 4.567 125.070 120.500 0.006 0.000 2.075 51 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 51 R C 1.138 177.451 176.300 0.021 0.000 1.140 51 R CA 1.376 57.472 56.100 -0.006 0.000 0.928 51 R CB -0.336 29.933 30.300 -0.051 0.000 0.834 51 R HN 0.847 nan 8.270 nan 0.000 0.429 52 G N -0.270 108.541 108.800 0.018 0.000 2.572 52 G HA2 0.146 4.106 3.960 -0.000 0.000 0.261 52 G HA3 0.146 4.106 3.960 -0.000 0.000 0.261 52 G C -1.794 173.197 174.900 0.152 0.000 1.197 52 G CA -1.006 44.131 45.100 0.063 0.000 0.870 52 G HN 0.273 nan 8.290 nan 0.000 0.548 53 P HA 0.049 nan 4.420 nan 0.000 0.229 53 P C 0.079 177.568 177.300 0.315 0.000 1.160 53 P CA 0.608 63.812 63.100 0.174 0.000 0.777 53 P CB 0.305 32.070 31.700 0.109 0.000 0.814 54 F N 1.223 121.256 119.950 0.139 0.000 2.780 54 F HA 0.398 4.925 4.527 0.000 0.000 0.394 54 F C -0.062 175.757 175.800 0.031 0.000 1.244 54 F CA -2.048 56.001 58.000 0.082 0.000 1.133 54 F CB 0.357 39.390 39.000 0.055 0.000 1.528 54 F HN -0.423 nan 8.300 nan 0.000 0.496 55 K N 1.684 121.724 120.400 -0.600 0.000 2.395 55 K HA 0.204 4.524 4.320 -0.000 0.000 0.283 55 K C -1.306 174.838 176.600 -0.761 0.000 1.068 55 K CA 0.828 56.737 56.287 -0.631 0.000 1.039 55 K CB -0.714 31.339 32.500 -0.744 0.000 0.924 55 K HN 0.491 nan 8.250 nan 0.000 0.468 56 H N 2.697 121.721 119.070 -0.077 0.000 3.383 56 H HA 0.076 4.632 4.556 0.000 0.000 0.204 56 H C -0.885 174.421 175.328 -0.037 0.000 1.262 56 H CA -0.634 55.392 56.048 -0.038 0.000 1.350 56 H CB 0.405 30.163 29.762 -0.007 0.000 2.400 56 H HN 0.497 nan 8.280 nan 0.000 0.547 57 K N 3.388 123.799 120.400 0.019 0.000 1.985 57 K HA 0.024 4.344 4.320 -0.000 0.000 0.234 57 K C 0.410 177.020 176.600 0.016 0.000 1.140 57 K CA 0.951 57.243 56.287 0.009 0.000 1.141 57 K CB -0.374 32.114 32.500 -0.019 0.000 1.165 57 K HN 0.821 nan 8.250 nan 0.000 0.301 58 D N -1.336 119.078 120.400 0.023 0.000 3.102 58 D HA -0.187 4.453 4.640 -0.000 0.000 0.309 58 D C -0.559 175.739 176.300 -0.004 0.000 1.198 58 D CA 0.296 54.299 54.000 0.004 0.000 0.701 58 D CB -0.584 40.220 40.800 0.007 0.000 1.301 58 D HN 0.149 nan 8.370 nan 0.000 0.470 59 S N -0.983 114.698 115.700 -0.031 0.000 3.477 59 S HA -0.344 4.126 4.470 -0.000 0.000 0.357 59 S C 0.398 174.955 174.600 -0.072 0.000 1.083 59 S CA 1.926 60.093 58.200 -0.055 0.000 1.042 59 S CB -2.114 61.057 63.200 -0.049 0.000 0.911 59 S HN 0.922 nan 8.310 nan 0.000 0.490 60 R N -0.313 120.138 120.500 -0.082 0.000 2.573 60 R HA 0.755 5.095 4.340 -0.000 0.000 0.272 60 R C -0.104 176.079 176.300 -0.195 0.000 1.009 60 R CA -0.804 55.240 56.100 -0.094 0.000 1.059 60 R CB 0.692 30.961 30.300 -0.053 0.000 1.112 60 R HN 0.422 nan 8.270 nan 0.000 0.517 61 E N 1.020 121.093 120.200 -0.213 0.000 2.250 61 E HA 0.230 4.580 4.350 -0.000 0.000 0.269 61 E C -1.359 174.972 176.600 -0.449 0.000 1.018 61 E CA -0.718 55.452 56.400 -0.383 0.000 0.873 61 E CB 0.932 30.420 29.700 -0.354 0.000 1.134 61 E HN 0.813 nan 8.360 nan 0.000 0.403 62 H N 1.530 120.253 119.070 -0.577 0.000 3.128 62 H HA 0.340 4.896 4.556 -0.000 0.000 0.336 62 H C -1.438 173.569 175.328 -0.535 0.000 1.026 62 H CA -0.967 54.768 56.048 -0.523 0.000 1.376 62 H CB 0.044 29.694 29.762 -0.188 0.000 1.882 62 H HN 0.282 nan 8.280 nan 0.000 0.479 63 F N 1.347 121.420 119.950 0.204 0.000 2.509 63 F HA 0.440 4.967 4.527 -0.000 0.000 0.334 63 F C 0.401 176.220 175.800 0.032 0.000 1.060 63 F CA -0.998 57.068 58.000 0.110 0.000 0.997 63 F CB 1.467 40.516 39.000 0.082 0.000 1.271 63 F HN 0.668 nan 8.300 nan 0.000 0.488 64 E N 0.406 120.709 120.200 0.171 0.000 2.340 64 E HA 0.594 4.944 4.350 -0.000 0.000 0.273 64 E C -2.014 174.548 176.600 -0.063 0.000 0.891 64 E CA -1.127 55.261 56.400 -0.021 0.000 0.757 64 E CB 2.505 32.169 29.700 -0.061 0.000 1.231 64 E HN 0.532 nan 8.360 nan 0.000 0.439 65 L N 2.678 123.797 121.223 -0.173 0.000 2.301 65 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 65 L C -0.755 176.016 176.870 -0.166 0.000 1.022 65 L CA -0.355 54.357 54.840 -0.213 0.000 0.854 65 L CB 0.689 42.582 42.059 -0.277 0.000 1.226 65 L HN 0.542 nan 8.230 nan 0.000 0.429 66 R N 3.060 123.488 120.500 -0.120 0.000 2.265 66 R HA 0.434 4.774 4.340 -0.000 0.000 0.314 66 R C -0.509 175.774 176.300 -0.029 0.000 1.053 66 R CA -0.328 55.682 56.100 -0.150 0.000 0.931 66 R CB 0.999 31.150 30.300 -0.249 0.000 1.024 66 R HN 0.520 nan 8.270 nan 0.000 0.457 67 T N 3.691 118.222 114.554 -0.038 0.000 2.874 67 T HA 0.188 4.538 4.350 -0.000 0.000 0.321 67 T C -0.756 173.876 174.700 -0.114 0.000 1.075 67 T CA -0.669 61.459 62.100 0.046 0.000 0.966 67 T CB 0.112 69.042 68.868 0.102 0.000 1.001 67 T HN 0.458 nan 8.240 nan 0.000 0.476 68 H N 2.986 122.104 119.070 0.080 0.000 2.819 68 H HA 0.298 4.854 4.556 -0.000 0.000 0.303 68 H C 0.536 175.871 175.328 0.011 0.000 1.058 68 H CA -0.375 55.701 56.048 0.047 0.000 1.471 68 H CB 0.409 30.221 29.762 0.083 0.000 1.480 68 H HN 0.333 nan 8.280 nan 0.000 0.517 69 N N 3.348 122.110 118.700 0.103 0.000 2.487 69 N HA 0.475 5.215 4.740 -0.000 0.000 0.292 69 N C -0.133 175.408 175.510 0.052 0.000 1.108 69 N CA -0.505 52.576 53.050 0.051 0.000 0.956 69 N CB 1.586 40.087 38.487 0.023 0.000 1.176 69 N HN 0.581 nan 8.380 nan 0.000 0.484 70 R N 0.108 120.626 120.500 0.030 0.000 2.734 70 R HA 0.563 4.903 4.340 -0.000 0.000 0.271 70 R C -1.550 174.756 176.300 0.010 0.000 1.021 70 R CA -0.852 55.262 56.100 0.022 0.000 0.893 70 R CB 1.817 32.131 30.300 0.025 0.000 1.244 70 R HN 0.362 nan 8.270 nan 0.000 0.464 71 L N 0.575 121.802 121.223 0.008 0.000 2.466 71 L HA 0.738 5.078 4.340 -0.000 0.000 0.258 71 L C -1.750 175.121 176.870 0.002 0.000 0.973 71 L CA -0.671 54.171 54.840 0.003 0.000 0.826 71 L CB 2.611 44.672 42.059 0.003 0.000 1.372 71 L HN 0.425 nan 8.230 nan 0.000 0.409 72 V N 2.148 122.062 119.914 0.000 0.000 3.048 72 V HA 0.593 4.713 4.120 -0.000 0.000 0.303 72 V C -1.728 174.365 176.094 -0.001 0.000 1.214 72 V CA -0.616 61.684 62.300 -0.000 0.000 0.984 72 V CB 2.453 34.275 31.823 -0.001 0.000 1.054 72 V HN 0.760 nan 8.190 nan 0.000 0.430 73 D N 3.292 123.692 120.400 -0.001 0.000 2.620 73 D HA 0.490 5.130 4.640 -0.000 0.000 0.252 73 D C -0.580 175.719 176.300 -0.001 0.000 1.207 73 D CA -0.220 53.779 54.000 -0.001 0.000 0.884 73 D CB 1.764 42.564 40.800 -0.001 0.000 1.262 73 D HN 0.513 nan 8.370 nan 0.000 0.552 74 I N 1.408 121.977 120.570 -0.002 0.000 2.396 74 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 74 I C 1.381 177.497 176.117 -0.001 0.000 0.999 74 I CA -0.622 60.677 61.300 -0.002 0.000 1.310 74 I CB 1.090 39.089 38.000 -0.002 0.000 1.404 74 I HN 0.374 nan 8.210 nan 0.000 0.496 75 I N 3.650 124.219 120.570 -0.001 0.000 2.270 75 I HA 0.124 4.294 4.170 -0.000 0.000 0.239 75 I C 0.441 176.557 176.117 -0.001 0.000 1.080 75 I CA 0.679 61.979 61.300 -0.001 0.000 1.383 75 I CB -0.301 37.698 38.000 -0.001 0.000 1.097 75 I HN 0.605 nan 8.210 nan 0.000 0.420 76 N N 2.951 121.650 118.700 -0.001 0.000 2.437 76 N HA 0.340 5.080 4.740 -0.000 0.000 0.259 76 N C -2.531 172.979 175.510 -0.001 0.000 0.983 76 N CA -1.622 51.428 53.050 -0.001 0.000 0.937 76 N CB 0.987 39.474 38.487 -0.001 0.000 1.122 76 N HN 0.220 nan 8.380 nan 0.000 0.499 77 P HA -0.007 nan 4.420 nan 0.000 0.259 77 P C -1.147 176.153 177.300 -0.001 0.000 1.635 77 P CA -0.099 63.000 63.100 -0.001 0.000 1.199 77 P CB -0.115 31.584 31.700 -0.001 0.000 1.850 78 N N 3.897 122.596 118.700 -0.001 0.000 2.475 78 N HA 0.061 4.801 4.740 -0.000 0.000 0.267 78 N C 1.426 176.935 175.510 -0.001 0.000 1.169 78 N CA -0.405 52.644 53.050 -0.001 0.000 0.947 78 N CB 0.913 39.399 38.487 -0.001 0.000 1.061 78 N HN 0.136 nan 8.380 nan 0.000 0.466 79 R N 1.965 122.464 120.500 -0.001 0.000 2.211 79 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 79 R C 1.803 178.102 176.300 -0.002 0.000 1.144 79 R CA 0.931 57.030 56.100 -0.001 0.000 0.992 79 R CB -0.244 30.056 30.300 -0.001 0.000 0.869 79 R HN 0.668 nan 8.270 nan 0.000 0.462 80 K N 0.499 120.898 120.400 -0.002 0.000 2.097 80 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 80 K C 1.638 178.237 176.600 -0.002 0.000 1.050 80 K CA 1.809 58.095 56.287 -0.002 0.000 0.938 80 K CB 0.052 32.551 32.500 -0.001 0.000 0.718 80 K HN 0.277 nan 8.250 nan 0.000 0.442 81 T N -0.904 113.649 114.554 -0.002 0.000 3.043 81 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 81 T C 1.721 176.419 174.700 -0.002 0.000 1.094 81 T CA 0.226 62.325 62.100 -0.002 0.000 1.127 81 T CB -0.027 68.840 68.868 -0.002 0.000 0.905 81 T HN 0.057 nan 8.240 nan 0.000 0.490 82 I N 1.401 121.970 120.570 -0.002 0.000 3.111 82 I HA 0.174 4.344 4.170 -0.000 0.000 0.272 82 I C 2.227 178.343 176.117 -0.002 0.000 1.268 82 I CA 0.605 61.904 61.300 -0.002 0.000 1.467 82 I CB -1.082 36.917 38.000 -0.002 0.000 1.087 82 I HN 0.476 nan 8.210 nan 0.000 0.467 83 E N 0.804 121.002 120.200 -0.002 0.000 2.175 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 83 E C 2.055 178.654 176.600 -0.003 0.000 0.934 83 E CA 0.189 56.587 56.400 -0.002 0.000 0.870 83 E CB 0.225 29.924 29.700 -0.002 0.000 0.838 83 E HN 0.300 nan 8.360 nan 0.000 0.474 84 Q N 0.911 120.710 119.800 -0.002 0.000 2.096 84 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 84 Q C 1.303 177.301 176.000 -0.003 0.000 0.993 84 Q CA 1.576 57.378 55.803 -0.003 0.000 0.862 84 Q CB -0.189 28.548 28.738 -0.003 0.000 0.915 84 Q HN 0.303 nan 8.270 nan 0.000 0.416 85 L N 0.349 121.570 121.223 -0.003 0.000 2.922 85 L HA 0.114 4.454 4.340 -0.000 0.000 0.244 85 L C 0.373 177.240 176.870 -0.004 0.000 1.324 85 L CA -0.199 54.639 54.840 -0.004 0.000 1.172 85 L CB -0.037 42.019 42.059 -0.004 0.000 1.545 85 L HN 0.417 nan 8.230 nan 0.000 0.438 86 M N -1.942 117.656 119.600 -0.004 0.000 1.778 86 M HA 0.008 4.488 4.480 -0.000 0.000 0.200 86 M C 1.617 177.915 176.300 -0.004 0.000 1.294 86 M CA 0.700 55.998 55.300 -0.004 0.000 0.913 86 M CB 0.500 33.098 32.600 -0.003 0.000 1.645 86 M HN 0.100 nan 8.290 nan 0.000 0.598 87 T N -1.021 113.531 114.554 -0.003 0.000 3.380 87 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 87 T C 0.770 175.468 174.700 -0.003 0.000 1.082 87 T CA 0.495 62.593 62.100 -0.003 0.000 0.968 87 T CB -0.080 68.787 68.868 -0.003 0.000 1.027 87 T HN 0.190 nan 8.240 nan 0.000 0.575 88 L N 1.030 122.251 121.223 -0.004 0.000 3.888 88 L HA 0.286 4.626 4.340 -0.000 0.000 0.369 88 L C -0.885 175.982 176.870 -0.005 0.000 1.200 88 L CA -0.041 54.796 54.840 -0.004 0.000 1.268 88 L CB 0.930 42.987 42.059 -0.004 0.000 1.573 88 L HN 0.268 nan 8.230 nan 0.000 0.632 89 D N 0.917 121.313 120.400 -0.005 0.000 2.365 89 D HA 0.368 5.008 4.640 -0.000 0.000 0.237 89 D C -0.203 176.093 176.300 -0.007 0.000 1.190 89 D CA 0.019 54.015 54.000 -0.007 0.000 0.867 89 D CB 1.308 42.104 40.800 -0.007 0.000 1.050 89 D HN 0.013 nan 8.370 nan 0.000 0.491 90 L N 3.905 125.123 121.223 -0.008 0.000 2.480 90 L HA 0.379 4.719 4.340 -0.000 0.000 0.253 90 L C -2.358 174.506 176.870 -0.010 0.000 1.324 90 L CA -1.034 53.801 54.840 -0.008 0.000 0.916 90 L CB 0.866 42.921 42.059 -0.007 0.000 1.160 90 L HN 0.306 nan 8.230 nan 0.000 0.503 91 P HA 0.617 nan 4.420 nan 0.000 0.343 91 P C 0.049 177.342 177.300 -0.012 0.000 1.358 91 P CA -0.120 62.972 63.100 -0.014 0.000 0.802 91 P CB 0.786 32.475 31.700 -0.017 0.000 1.886 92 T N -3.695 110.851 114.554 -0.013 0.000 3.462 92 T HA 0.146 4.496 4.350 -0.000 0.000 0.093 92 T C 0.968 175.662 174.700 -0.009 0.000 0.558 92 T CA 0.422 62.517 62.100 -0.007 0.000 0.621 92 T CB -1.158 67.709 68.868 -0.002 0.000 0.788 92 T HN 0.328 nan 8.240 nan 0.000 0.204 93 G N 2.120 110.917 108.800 -0.005 0.000 3.332 93 G HA2 0.479 4.439 3.960 -0.000 0.000 0.242 93 G HA3 0.479 4.439 3.960 -0.000 0.000 0.242 93 G C 0.170 175.031 174.900 -0.065 0.000 1.276 93 G CA 0.308 45.402 45.100 -0.011 0.000 0.988 93 G HN 0.550 nan 8.290 nan 0.000 0.517 94 V N -0.644 119.236 119.914 -0.057 0.000 3.093 94 V HA 0.665 4.785 4.120 -0.000 0.000 0.320 94 V C -0.468 175.581 176.094 -0.076 0.000 1.093 94 V CA -0.873 61.384 62.300 -0.072 0.000 1.016 94 V CB 2.077 33.875 31.823 -0.042 0.000 1.096 94 V HN 0.244 nan 8.190 nan 0.000 0.452 95 E N 1.984 122.138 120.200 -0.077 0.000 2.308 95 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 95 E C -1.563 175.010 176.600 -0.044 0.000 0.890 95 E CA -0.508 55.853 56.400 -0.065 0.000 0.754 95 E CB 1.631 31.279 29.700 -0.088 0.000 1.207 95 E HN 0.605 nan 8.360 nan 0.000 0.426 96 I N 0.888 121.439 120.570 -0.032 0.000 2.534 96 I HA 0.658 4.828 4.170 -0.000 0.000 0.288 96 I C -1.229 174.877 176.117 -0.018 0.000 1.077 96 I CA -0.721 60.566 61.300 -0.022 0.000 1.051 96 I CB 1.759 39.748 38.000 -0.018 0.000 1.234 96 I HN 0.374 nan 8.210 nan 0.000 0.425 97 E N 6.966 127.158 120.200 -0.015 0.000 2.234 97 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 97 E C -0.952 175.643 176.600 -0.008 0.000 0.877 97 E CA -0.499 55.894 56.400 -0.011 0.000 0.758 97 E CB 3.103 32.796 29.700 -0.011 0.000 1.170 97 E HN 0.699 nan 8.360 nan 0.000 0.415 98 I N 2.931 123.496 120.570 -0.007 0.000 2.439 98 I HA 0.268 4.438 4.170 -0.000 0.000 0.283 98 I C -0.058 176.056 176.117 -0.004 0.000 1.023 98 I CA -0.764 60.533 61.300 -0.005 0.000 1.100 98 I CB 1.074 39.071 38.000 -0.005 0.000 1.238 98 I HN -0.024 nan 8.210 nan 0.000 0.445 99 K N 3.642 124.040 120.400 -0.004 0.000 2.211 99 K HA 0.662 4.982 4.320 -0.000 0.000 0.237 99 K C 0.034 176.633 176.600 -0.002 0.000 1.002 99 K CA -0.555 55.730 56.287 -0.003 0.000 0.885 99 K CB 1.916 34.415 32.500 -0.002 0.000 1.136 99 K HN 0.585 nan 8.250 nan 0.000 0.448 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658