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 3d4a_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADPALADVcR TKLPSQAQDT LALIAKNGPY PYNRDGVVFE NRESRLPKKG DATA SEQUENCE NGYYHEFTVV TPGXXDRGTR RVVTGGYGEQ YWSPDHYATF QEIDPRc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N -0.229 120.183 120.400 0.020 0.000 2.399 2 D HA 0.210 4.850 4.640 -0.000 0.000 0.269 2 D C -1.665 174.654 176.300 0.032 0.000 1.105 2 D CA 0.518 54.533 54.000 0.026 0.000 0.844 2 D CB 0.084 40.894 40.800 0.018 0.000 1.372 2 D HN 0.549 nan 8.370 nan 0.000 0.517 3 P HA 0.329 nan 4.420 nan 0.000 0.267 3 P C -0.531 176.800 177.300 0.051 0.000 1.205 3 P CA -0.107 63.015 63.100 0.037 0.000 0.765 3 P CB 1.047 32.768 31.700 0.034 0.000 0.828 4 A N 4.012 126.865 122.820 0.053 0.000 2.425 4 A HA 0.406 4.726 4.320 -0.000 0.000 0.249 4 A C 0.200 177.833 177.584 0.082 0.000 1.084 4 A CA -0.410 51.667 52.037 0.067 0.000 0.781 4 A CB -0.090 18.945 19.000 0.058 0.000 1.019 4 A HN 0.601 nan 8.150 nan 0.000 0.490 5 L N 1.423 122.711 121.223 0.109 0.000 2.334 5 L HA 0.624 4.964 4.340 -0.000 0.000 0.272 5 L C 0.850 177.798 176.870 0.130 0.000 1.020 5 L CA -0.756 54.165 54.840 0.136 0.000 0.812 5 L CB 1.694 43.871 42.059 0.198 0.000 1.264 5 L HN 0.822 nan 8.230 nan 0.000 0.439 6 A N 0.991 123.888 122.820 0.128 0.000 2.425 6 A HA 0.238 4.558 4.320 -0.000 0.000 0.242 6 A C -0.572 177.094 177.584 0.136 0.000 1.077 6 A CA -0.355 51.751 52.037 0.116 0.000 0.781 6 A CB 0.036 19.099 19.000 0.105 0.000 1.020 6 A HN 0.675 nan 8.150 nan 0.000 0.494 7 D N 0.229 120.693 120.400 0.106 0.000 2.210 7 D HA 0.431 5.070 4.640 -0.000 0.000 0.249 7 D C -0.801 175.557 176.300 0.097 0.000 1.062 7 D CA 0.092 54.150 54.000 0.097 0.000 0.891 7 D CB 1.864 42.703 40.800 0.065 0.000 1.186 7 D HN 0.253 nan 8.370 nan 0.000 0.432 8 V N 2.324 122.297 119.914 0.099 0.000 2.588 8 V HA 0.233 4.353 4.120 -0.000 0.000 0.304 8 V C -0.332 175.777 176.094 0.026 0.000 1.042 8 V CA -0.695 61.647 62.300 0.070 0.000 0.877 8 V CB 1.501 33.385 31.823 0.102 0.000 0.996 8 V HN 0.711 nan 8.190 nan 0.000 0.425 9 c N 6.427 125.030 118.600 0.005 0.000 2.657 9 c HA 0.162 4.732 4.570 -0.000 0.000 0.420 9 c C 2.120 176.184 174.090 -0.044 0.000 1.323 9 c CA -0.077 56.243 56.329 -0.016 0.000 1.894 9 c CB 0.111 42.612 42.510 -0.016 0.000 2.681 9 c HN 1.054 nan 8.230 nan 0.000 0.613 10 R N 1.635 122.106 120.500 -0.048 0.000 2.083 10 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 10 R C 2.262 178.509 176.300 -0.088 0.000 1.137 10 R CA 2.595 58.652 56.100 -0.072 0.000 0.951 10 R CB -0.994 29.273 30.300 -0.056 0.000 0.851 10 R HN 0.974 nan 8.270 nan 0.000 0.434 11 T N -1.264 113.252 114.554 -0.065 0.000 3.007 11 T HA -0.011 4.339 4.350 -0.000 0.000 0.270 11 T C 1.639 176.297 174.700 -0.070 0.000 1.107 11 T CA 0.813 62.875 62.100 -0.062 0.000 1.118 11 T CB 0.011 68.853 68.868 -0.042 0.000 0.889 11 T HN 0.150 nan 8.240 nan 0.000 0.506 12 K N 0.388 120.744 120.400 -0.073 0.000 2.361 12 K HA 0.294 4.614 4.320 -0.000 0.000 0.196 12 K C 0.854 177.379 176.600 -0.124 0.000 1.039 12 K CA -0.110 56.134 56.287 -0.072 0.000 1.001 12 K CB -0.126 32.349 32.500 -0.041 0.000 0.795 12 K HN 0.448 nan 8.250 nan 0.000 0.495 13 L N 2.775 123.879 121.223 -0.199 0.000 2.499 13 L HA 0.007 4.347 4.340 -0.000 0.000 0.281 13 L C -1.998 174.691 176.870 -0.301 0.000 1.234 13 L CA -1.549 53.069 54.840 -0.370 0.000 0.839 13 L CB -0.320 41.472 42.059 -0.446 0.000 1.104 13 L HN -0.110 nan 8.230 nan 0.000 0.500 14 P HA -0.041 nan 4.420 nan 0.000 0.267 14 P C 0.501 177.696 177.300 -0.176 0.000 1.200 14 P CA -0.079 62.894 63.100 -0.212 0.000 0.772 14 P CB 0.615 32.201 31.700 -0.190 0.000 0.855 15 S N 1.471 117.113 115.700 -0.097 0.000 2.383 15 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 15 S C 1.589 176.153 174.600 -0.060 0.000 1.030 15 S CA 1.194 59.352 58.200 -0.071 0.000 1.002 15 S CB -0.753 62.423 63.200 -0.040 0.000 0.829 15 S HN 0.362 nan 8.310 nan 0.000 0.467 16 Q N 0.983 120.757 119.800 -0.044 0.000 2.172 16 Q HA 0.201 4.541 4.340 -0.000 0.000 0.200 16 Q C 2.552 178.543 176.000 -0.015 0.000 0.964 16 Q CA 1.407 57.207 55.803 -0.004 0.000 0.855 16 Q CB -0.854 27.909 28.738 0.042 0.000 0.918 16 Q HN 0.772 nan 8.270 nan 0.000 0.444 17 A N 0.697 123.448 122.820 -0.117 0.000 1.968 17 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 17 A C 2.025 179.535 177.584 -0.123 0.000 1.169 17 A CA 0.997 52.933 52.037 -0.168 0.000 0.638 17 A CB -0.271 18.359 19.000 -0.618 0.000 0.812 17 A HN 0.347 nan 8.150 nan 0.000 0.446 18 Q N -0.320 119.400 119.800 -0.133 0.000 2.119 18 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 18 Q C 1.259 177.231 176.000 -0.048 0.000 0.972 18 Q CA 1.308 57.056 55.803 -0.092 0.000 0.847 18 Q CB -0.187 28.495 28.738 -0.093 0.000 0.903 18 Q HN 0.568 nan 8.270 nan 0.000 0.433 19 D N 0.110 120.493 120.400 -0.029 0.000 2.097 19 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 19 D C 1.874 178.185 176.300 0.019 0.000 0.989 19 D CA 1.512 55.510 54.000 -0.003 0.000 0.827 19 D CB -0.324 40.483 40.800 0.011 0.000 0.966 19 D HN 0.171 nan 8.370 nan 0.000 0.456 20 T N 1.366 115.947 114.554 0.045 0.000 2.720 20 T HA -0.101 4.248 4.350 -0.000 0.000 0.268 20 T C 2.225 176.933 174.700 0.012 0.000 1.037 20 T CA 0.625 62.773 62.100 0.080 0.000 1.144 20 T CB -0.300 68.650 68.868 0.135 0.000 0.864 20 T HN 0.140 nan 8.240 nan 0.000 0.444 21 L N 0.693 121.906 121.223 -0.017 0.000 2.046 21 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 21 L C 3.087 179.926 176.870 -0.052 0.000 1.077 21 L CA 1.258 56.069 54.840 -0.050 0.000 0.747 21 L CB -0.738 41.293 42.059 -0.046 0.000 0.896 21 L HN 0.256 nan 8.230 nan 0.000 0.432 22 A N -0.012 122.786 122.820 -0.037 0.000 1.902 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 22 A C 2.289 179.848 177.584 -0.042 0.000 1.181 22 A CA 1.279 53.294 52.037 -0.038 0.000 0.623 22 A CB -0.632 18.348 19.000 -0.033 0.000 0.818 22 A HN 0.338 nan 8.150 nan 0.000 0.443 23 L N -0.583 120.625 121.223 -0.024 0.000 2.046 23 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 23 L C 2.519 179.372 176.870 -0.027 0.000 1.077 23 L CA 1.409 56.229 54.840 -0.033 0.000 0.747 23 L CB -0.451 41.649 42.059 0.068 0.000 0.896 23 L HN 0.423 nan 8.230 nan 0.000 0.432 24 I N -0.320 120.245 120.570 -0.008 0.000 2.127 24 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 24 I C 2.791 178.869 176.117 -0.065 0.000 1.075 24 I CA 1.287 62.528 61.300 -0.098 0.000 1.334 24 I CB -0.496 37.292 38.000 -0.352 0.000 1.040 24 I HN 0.215 nan 8.210 nan 0.000 0.405 25 A N 0.592 123.371 122.820 -0.068 0.000 1.948 25 A HA -0.259 4.060 4.320 -0.000 0.000 0.220 25 A C 2.202 179.758 177.584 -0.047 0.000 1.177 25 A CA 1.872 53.879 52.037 -0.051 0.000 0.636 25 A CB -0.504 18.469 19.000 -0.046 0.000 0.815 25 A HN 0.361 nan 8.150 nan 0.000 0.449 26 K N -1.319 119.043 120.400 -0.062 0.000 2.487 26 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 26 K C 0.444 176.989 176.600 -0.092 0.000 1.027 26 K CA 0.406 56.647 56.287 -0.076 0.000 1.054 26 K CB 0.050 32.494 32.500 -0.094 0.000 0.824 26 K HN 0.501 nan 8.250 nan 0.000 0.510 27 N N 0.410 119.069 118.700 -0.069 0.000 2.740 27 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 27 N C -0.131 175.243 175.510 -0.227 0.000 1.062 27 N CA 1.017 54.048 53.050 -0.031 0.000 0.704 27 N CB -1.419 37.066 38.487 -0.002 0.000 0.968 27 N HN 0.467 nan 8.380 nan 0.000 0.547 28 G N -1.028 107.396 108.800 -0.626 0.000 2.693 28 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.226 28 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.226 28 G C -2.593 172.038 174.900 -0.448 0.000 1.354 28 G CA -0.281 44.189 45.100 -1.050 0.000 0.873 28 G HN 0.541 nan 8.290 nan 0.000 0.562 29 P HA 0.507 nan 4.420 nan 0.000 0.277 29 P C -0.966 176.116 177.300 -0.364 0.000 1.240 29 P CA -0.126 62.779 63.100 -0.324 0.000 0.798 29 P CB 0.468 32.091 31.700 -0.128 0.000 0.979 30 Y N 1.547 121.887 120.300 0.067 0.000 2.352 30 Y HA 0.248 4.798 4.550 -0.000 0.000 0.326 30 Y C -0.431 175.479 175.900 0.016 0.000 1.166 30 Y CA -1.730 56.424 58.100 0.090 0.000 1.182 30 Y CB 0.490 39.066 38.460 0.193 0.000 1.216 30 Y HN 0.349 nan 8.280 nan 0.000 0.474 31 P HA -0.125 nan 4.420 nan 0.000 0.221 31 P C -0.796 176.290 177.300 -0.356 0.000 1.150 31 P CA 1.458 64.435 63.100 -0.205 0.000 0.800 31 P CB 0.282 31.753 31.700 -0.382 0.000 0.787 32 Y N -1.213 119.184 120.300 0.162 0.000 2.509 32 Y HA 0.327 4.877 4.550 -0.000 0.000 0.341 32 Y C 1.615 177.578 175.900 0.104 0.000 1.038 32 Y CA -0.906 57.261 58.100 0.111 0.000 1.089 32 Y CB 0.525 39.038 38.460 0.088 0.000 1.241 32 Y HN -0.346 nan 8.280 nan 0.000 0.468 33 N N 0.387 119.232 118.700 0.241 0.000 2.396 33 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 33 N C 0.967 176.542 175.510 0.109 0.000 1.028 33 N CA 0.821 53.961 53.050 0.150 0.000 0.893 33 N CB 0.104 38.660 38.487 0.114 0.000 0.967 33 N HN 0.521 nan 8.380 nan 0.000 0.440 34 R N 0.182 120.751 120.500 0.115 0.000 2.313 34 R HA 0.109 4.448 4.340 -0.000 0.000 0.199 34 R C -0.620 175.655 176.300 -0.042 0.000 0.958 34 R CA 0.180 56.301 56.100 0.036 0.000 1.047 34 R CB 0.094 30.409 30.300 0.026 0.000 0.955 34 R HN 0.156 nan 8.270 nan 0.000 0.481 35 D N 0.295 120.675 120.400 -0.032 0.000 2.348 35 D HA 0.228 4.868 4.640 -0.000 0.000 0.253 35 D C 1.204 177.145 176.300 -0.598 0.000 1.161 35 D CA 0.815 54.646 54.000 -0.283 0.000 0.876 35 D CB 1.293 42.032 40.800 -0.102 0.000 1.160 35 D HN 0.307 nan 8.370 nan 0.000 0.459 36 G N 1.225 109.280 108.800 -1.241 0.000 2.176 36 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 36 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 36 G C 0.544 175.270 174.900 -0.290 0.000 0.979 36 G CA 0.284 44.779 45.100 -1.009 0.000 0.641 36 G HN 0.701 nan 8.290 nan 0.000 0.530 37 V N -0.071 119.727 119.914 -0.193 0.000 3.096 37 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 37 V C 1.410 177.524 176.094 0.033 0.000 1.088 37 V CA -0.462 61.828 62.300 -0.018 0.000 1.129 37 V CB 1.159 32.968 31.823 -0.022 0.000 1.014 37 V HN 1.441 nan 8.190 nan 0.000 0.486 38 V N 2.245 122.160 119.914 0.003 0.000 2.617 38 V HA 0.186 4.306 4.120 -0.000 0.000 0.304 38 V C 0.077 176.124 176.094 -0.077 0.000 1.040 38 V CA -0.207 61.994 62.300 -0.165 0.000 1.149 38 V CB -0.848 30.871 31.823 -0.174 0.000 0.914 38 V HN 0.829 nan 8.190 nan 0.000 0.487 39 F N 3.579 123.393 119.950 -0.227 0.000 2.404 39 F HA 0.346 4.872 4.527 -0.000 0.000 0.358 39 F C 1.334 177.030 175.800 -0.174 0.000 1.120 39 F CA -0.140 57.712 58.000 -0.247 0.000 1.144 39 F CB 1.000 39.815 39.000 -0.308 0.000 1.133 39 F HN 0.745 nan 8.300 nan 0.000 0.495 40 E N 2.796 122.567 120.200 -0.715 0.000 2.358 40 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 40 E C 0.457 176.738 176.600 -0.531 0.000 1.010 40 E CA 0.470 56.582 56.400 -0.481 0.000 0.856 40 E CB -0.083 29.388 29.700 -0.381 0.000 0.795 40 E HN 0.755 nan 8.360 nan 0.000 0.504 41 N N 0.957 119.005 118.700 -1.087 0.000 2.738 41 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 41 N C 0.324 175.607 175.510 -0.377 0.000 1.047 41 N CA 0.453 53.096 53.050 -0.678 0.000 0.707 41 N CB -0.827 37.488 38.487 -0.287 0.000 0.937 41 N HN 0.159 nan 8.380 nan 0.000 0.545 42 R N -0.167 120.085 120.500 -0.414 0.000 2.105 42 R HA -0.150 4.189 4.340 -0.000 0.000 0.239 42 R C 0.721 176.948 176.300 -0.122 0.000 1.135 42 R CA 1.912 57.880 56.100 -0.220 0.000 0.967 42 R CB -0.072 30.109 30.300 -0.198 0.000 0.861 42 R HN 0.496 nan 8.270 nan 0.000 0.442 43 E N -0.254 119.894 120.200 -0.087 0.000 2.479 43 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 43 E C 0.102 176.696 176.600 -0.009 0.000 1.049 43 E CA -0.003 56.385 56.400 -0.020 0.000 0.870 43 E CB 0.640 30.359 29.700 0.031 0.000 0.944 43 E HN -0.002 nan 8.360 nan 0.000 0.492 44 S N 0.522 116.200 115.700 -0.038 0.000 3.533 44 S HA -0.266 4.204 4.470 -0.000 0.000 0.347 44 S C 1.161 175.753 174.600 -0.012 0.000 1.101 44 S CA 0.744 58.923 58.200 -0.034 0.000 1.009 44 S CB -0.967 62.218 63.200 -0.025 0.000 0.916 44 S HN 0.427 nan 8.310 nan 0.000 0.496 45 R N -0.324 120.195 120.500 0.031 0.000 2.189 45 R HA 0.106 4.446 4.340 -0.000 0.000 0.218 45 R C 0.872 177.140 176.300 -0.052 0.000 1.074 45 R CA 0.747 56.901 56.100 0.090 0.000 0.991 45 R CB -0.205 30.277 30.300 0.303 0.000 0.883 45 R HN 0.453 nan 8.270 nan 0.000 0.457 46 L N 1.337 122.412 121.223 -0.247 0.000 2.322 46 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 46 L C -2.337 174.446 176.870 -0.146 0.000 1.012 46 L CA -2.781 51.809 54.840 -0.416 0.000 0.815 46 L CB 1.330 42.818 42.059 -0.951 0.000 1.295 46 L HN -0.293 nan 8.230 nan 0.000 0.438 47 P HA -0.055 nan 4.420 nan 0.000 0.265 47 P C -0.974 176.371 177.300 0.075 0.000 1.193 47 P CA -0.145 62.986 63.100 0.051 0.000 0.765 47 P CB 0.241 32.004 31.700 0.104 0.000 0.823 48 K N 4.944 125.352 120.400 0.013 0.000 2.416 48 K HA 0.108 4.428 4.320 -0.000 0.000 0.283 48 K C -0.398 176.152 176.600 -0.082 0.000 1.037 48 K CA 0.573 56.856 56.287 -0.008 0.000 0.995 48 K CB 0.170 32.655 32.500 -0.025 0.000 0.938 48 K HN 0.335 nan 8.250 nan 0.000 0.475 49 K N 2.239 122.567 120.400 -0.120 0.000 2.430 49 K HA 0.421 4.741 4.320 -0.000 0.000 0.268 49 K C 0.109 176.596 176.600 -0.188 0.000 1.043 49 K CA -0.822 55.271 56.287 -0.323 0.000 0.899 49 K CB 1.037 32.988 32.500 -0.916 0.000 1.472 49 K HN 0.782 nan 8.250 nan 0.000 0.451 50 G N 0.680 109.370 108.800 -0.183 0.000 2.684 50 G HA2 0.048 4.008 3.960 -0.000 0.000 0.255 50 G HA3 0.048 4.008 3.960 -0.000 0.000 0.255 50 G C -0.159 174.724 174.900 -0.029 0.000 1.219 50 G CA -0.361 44.696 45.100 -0.072 0.000 0.901 50 G HN 0.397 nan 8.290 nan 0.000 0.548 51 N N -0.174 118.514 118.700 -0.019 0.000 2.483 51 N HA 0.348 5.088 4.740 -0.000 0.000 0.264 51 N C 1.210 176.717 175.510 -0.004 0.000 1.197 51 N CA 1.096 54.136 53.050 -0.018 0.000 0.927 51 N CB 1.103 39.577 38.487 -0.022 0.000 1.065 51 N HN 1.085 nan 8.380 nan 0.000 0.461 52 G N 0.928 109.712 108.800 -0.028 0.000 2.176 52 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.253 52 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.253 52 G C 0.737 175.607 174.900 -0.049 0.000 0.979 52 G CA 0.360 45.431 45.100 -0.049 0.000 0.641 52 G HN 0.622 nan 8.290 nan 0.000 0.530 53 Y N 0.235 120.421 120.300 -0.189 0.000 2.293 53 Y HA 0.319 4.869 4.550 -0.000 0.000 0.291 53 Y C 1.165 176.879 175.900 -0.309 0.000 1.137 53 Y CA 1.385 59.306 58.100 -0.299 0.000 1.202 53 Y CB 0.063 38.224 38.460 -0.499 0.000 0.990 53 Y HN 0.385 nan 8.280 nan 0.000 0.537 54 Y N -0.045 120.260 120.300 0.009 0.000 2.446 54 Y HA 0.453 5.003 4.550 -0.000 0.000 0.338 54 Y C -0.265 175.457 175.900 -0.297 0.000 1.055 54 Y CA -1.041 57.063 58.100 0.005 0.000 1.101 54 Y CB 1.166 39.718 38.460 0.152 0.000 1.221 54 Y HN -0.118 nan 8.280 nan 0.000 0.460 55 H N 0.846 120.084 119.070 0.280 0.000 2.961 55 H HA 0.311 4.867 4.556 -0.000 0.000 0.371 55 H C -1.291 174.082 175.328 0.075 0.000 1.190 55 H CA -1.052 55.059 56.048 0.105 0.000 1.138 55 H CB 2.540 32.330 29.762 0.048 0.000 1.816 55 H HN 0.712 nan 8.280 nan 0.000 0.551 56 E N 1.144 121.312 120.200 -0.053 0.000 2.244 56 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 56 E C -1.546 174.829 176.600 -0.375 0.000 0.914 56 E CA -0.704 55.677 56.400 -0.031 0.000 0.794 56 E CB 1.920 31.648 29.700 0.047 0.000 1.210 56 E HN 0.273 nan 8.360 nan 0.000 0.414 57 F N 0.112 120.107 119.950 0.076 0.000 2.596 57 F HA 0.357 4.884 4.527 -0.000 0.000 0.311 57 F C -0.377 175.476 175.800 0.088 0.000 1.116 57 F CA -0.868 57.145 58.000 0.023 0.000 0.957 57 F CB 2.680 41.670 39.000 -0.016 0.000 1.250 57 F HN 0.367 nan 8.300 nan 0.000 0.444 58 T N 2.551 117.263 114.554 0.263 0.000 2.918 58 T HA 0.465 4.815 4.350 -0.000 0.000 0.302 58 T C -0.328 174.537 174.700 0.277 0.000 1.045 58 T CA -0.354 61.871 62.100 0.209 0.000 1.114 58 T CB 1.069 70.025 68.868 0.147 0.000 0.965 58 T HN 0.278 nan 8.240 nan 0.000 0.540 59 V N 3.434 123.490 119.914 0.236 0.000 2.448 59 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 59 V C 0.224 176.449 176.094 0.219 0.000 1.025 59 V CA -0.929 61.525 62.300 0.257 0.000 0.859 59 V CB 1.877 33.917 31.823 0.362 0.000 0.988 59 V HN 0.749 nan 8.190 nan 0.000 0.431 60 V N 4.106 124.142 119.914 0.203 0.000 2.599 60 V HA 0.080 4.199 4.120 -0.000 0.000 0.300 60 V C 0.773 176.950 176.094 0.139 0.000 1.034 60 V CA 0.424 62.830 62.300 0.177 0.000 1.115 60 V CB 0.915 32.824 31.823 0.143 0.000 0.934 60 V HN 0.965 nan 8.190 nan 0.000 0.485 61 T N 7.676 122.301 114.554 0.119 0.000 2.733 61 T HA 0.377 4.727 4.350 -0.000 0.000 0.294 61 T C -2.196 172.549 174.700 0.075 0.000 0.956 61 T CA -0.816 61.339 62.100 0.092 0.000 0.987 61 T CB 1.162 70.072 68.868 0.071 0.000 0.920 61 T HN 0.534 nan 8.240 nan 0.000 0.470 62 P HA 0.455 nan 4.420 nan 0.000 0.268 62 P C 0.604 177.928 177.300 0.041 0.000 1.205 62 P CA 0.556 63.686 63.100 0.049 0.000 0.771 62 P CB 0.322 32.045 31.700 0.040 0.000 0.858 67 R N 0.178 120.688 120.500 0.017 0.000 2.580 67 R HA 0.693 5.033 4.340 -0.000 0.000 0.169 67 R C 0.509 176.780 176.300 -0.049 0.000 1.399 67 R CA 0.760 56.811 56.100 -0.082 0.000 1.206 67 R CB 0.470 30.559 30.300 -0.351 0.000 1.215 67 R HN 0.973 nan 8.270 nan 0.000 0.486 68 G N -1.177 107.582 108.800 -0.067 0.000 2.325 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.285 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.285 68 G C -0.022 174.854 174.900 -0.040 0.000 1.303 68 G CA 0.042 45.123 45.100 -0.033 0.000 0.970 68 G HN 0.336 nan 8.290 nan 0.000 0.490 69 T N -2.040 112.488 114.554 -0.044 0.000 3.003 69 T HA 0.348 4.697 4.350 -0.000 0.000 0.261 69 T C 0.848 175.446 174.700 -0.170 0.000 1.003 69 T CA 0.124 62.182 62.100 -0.071 0.000 0.917 69 T CB 0.223 69.036 68.868 -0.092 0.000 1.084 69 T HN 0.558 nan 8.240 nan 0.000 0.522 70 R N 1.963 122.409 120.500 -0.091 0.000 2.389 70 R HA 0.546 4.886 4.340 -0.000 0.000 0.295 70 R C -0.330 175.951 176.300 -0.032 0.000 1.075 70 R CA -0.332 55.723 56.100 -0.075 0.000 1.005 70 R CB 0.500 30.922 30.300 0.205 0.000 0.987 70 R HN 0.118 nan 8.270 nan 0.000 0.452 71 R N 1.691 122.130 120.500 -0.102 0.000 2.698 71 R HA 0.439 4.778 4.340 -0.000 0.000 0.275 71 R C -1.160 175.286 176.300 0.244 0.000 1.001 71 R CA -0.987 55.136 56.100 0.038 0.000 0.896 71 R CB 2.192 32.413 30.300 -0.131 0.000 1.218 71 R HN 0.283 nan 8.270 nan 0.000 0.462 72 V N 2.086 122.203 119.914 0.338 0.000 2.555 72 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 72 V C -0.319 175.996 176.094 0.368 0.000 1.038 72 V CA -0.804 61.724 62.300 0.380 0.000 0.887 72 V CB 2.273 34.289 31.823 0.321 0.000 0.991 72 V HN 0.405 nan 8.190 nan 0.000 0.434 73 V N 3.757 123.871 119.914 0.333 0.000 2.448 73 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 73 V C 0.264 176.590 176.094 0.387 0.000 1.025 73 V CA -0.505 61.953 62.300 0.264 0.000 0.859 73 V CB 2.181 33.928 31.823 -0.128 0.000 0.988 73 V HN 1.021 nan 8.190 nan 0.000 0.431 74 T N 1.796 116.598 114.554 0.413 0.000 2.907 74 T HA 0.771 5.120 4.350 -0.000 0.000 0.284 74 T C 0.287 175.211 174.700 0.373 0.000 1.004 74 T CA -0.293 62.002 62.100 0.325 0.000 1.063 74 T CB 1.790 70.814 68.868 0.261 0.000 0.992 74 T HN 0.871 nan 8.240 nan 0.000 0.483 75 G N -0.027 108.909 108.800 0.226 0.000 2.491 75 G HA2 0.535 4.495 3.960 -0.000 0.000 0.327 75 G HA3 0.535 4.495 3.960 -0.000 0.000 0.327 75 G C 0.915 175.498 174.900 -0.529 0.000 1.189 75 G CA -0.661 44.366 45.100 -0.121 0.000 0.956 75 G HN 1.017 nan 8.290 nan 0.000 0.491 76 G N -1.526 106.374 108.800 -1.501 0.000 2.679 76 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 76 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 76 G C 0.516 174.962 174.900 -0.756 0.000 1.137 76 G CA 0.530 44.950 45.100 -1.133 0.000 0.787 76 G HN 0.440 nan 8.290 nan 0.000 0.534 77 Y N -0.414 119.711 120.300 -0.292 0.000 2.636 77 Y HA 0.392 4.942 4.550 -0.000 0.000 0.260 77 Y C 1.757 177.620 175.900 -0.061 0.000 1.177 77 Y CA -0.544 57.506 58.100 -0.083 0.000 1.209 77 Y CB 0.690 39.164 38.460 0.022 0.000 1.166 77 Y HN 0.203 nan 8.280 nan 0.000 0.531 78 G N 0.033 108.843 108.800 0.016 0.000 2.175 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 78 G C -0.049 174.852 174.900 0.002 0.000 0.982 78 G CA -0.221 44.886 45.100 0.012 0.000 0.641 78 G HN 0.342 nan 8.290 nan 0.000 0.527 79 E N 0.782 120.992 120.200 0.016 0.000 2.442 79 E HA 0.462 4.812 4.350 -0.000 0.000 0.262 79 E C 0.578 177.104 176.600 -0.124 0.000 1.004 79 E CA 0.675 57.031 56.400 -0.073 0.000 0.928 79 E CB 0.384 30.080 29.700 -0.007 0.000 0.937 79 E HN 0.617 nan 8.360 nan 0.000 0.446 80 Q N 1.688 121.327 119.800 -0.268 0.000 2.356 80 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 80 Q C -1.261 174.554 176.000 -0.307 0.000 1.058 80 Q CA -0.723 54.989 55.803 -0.152 0.000 0.802 80 Q CB 1.729 30.445 28.738 -0.037 0.000 1.303 80 Q HN 0.503 nan 8.270 nan 0.000 0.444 81 Y N 0.620 121.024 120.300 0.174 0.000 2.425 81 Y HA 0.351 4.901 4.550 -0.000 0.000 0.344 81 Y C -0.865 175.246 175.900 0.350 0.000 0.969 81 Y CA -0.812 57.422 58.100 0.223 0.000 1.052 81 Y CB 1.706 40.227 38.460 0.101 0.000 1.215 81 Y HN 0.623 nan 8.280 nan 0.000 0.451 82 W N 3.768 125.249 121.300 0.301 0.000 2.390 82 W HA 0.555 5.215 4.660 -0.000 0.000 0.312 82 W C -1.032 175.604 176.519 0.195 0.000 1.123 82 W CA -0.639 56.825 57.345 0.198 0.000 1.202 82 W CB 1.765 31.294 29.460 0.115 0.000 1.251 82 W HN 0.463 nan 8.180 nan 0.000 0.511 83 S N 7.892 123.308 115.700 -0.474 0.000 2.774 83 S HA 0.320 4.789 4.470 -0.000 0.000 0.297 83 S C -1.485 172.336 174.600 -1.298 0.000 1.143 83 S CA -1.520 56.168 58.200 -0.853 0.000 1.090 83 S CB 1.640 64.456 63.200 -0.641 0.000 1.019 83 S HN 0.481 nan 8.310 nan 0.000 0.482 84 P HA 0.165 nan 4.420 nan 0.000 0.245 84 P C -0.244 176.760 177.300 -0.492 0.000 1.206 84 P CA 0.456 62.948 63.100 -1.014 0.000 0.781 84 P CB -0.129 31.228 31.700 -0.571 0.000 0.994 85 D N -2.258 117.854 120.400 -0.480 0.000 2.891 85 D HA 0.021 4.661 4.640 -0.000 0.000 0.332 85 D C 0.194 176.326 176.300 -0.280 0.000 1.369 85 D CA -0.960 52.858 54.000 -0.304 0.000 0.827 85 D CB -1.541 39.112 40.800 -0.246 0.000 1.141 85 D HN 0.053 nan 8.370 nan 0.000 0.464 86 H N 1.401 120.163 119.070 -0.512 0.000 2.591 86 H HA -0.296 4.260 4.556 -0.000 0.000 0.325 86 H C -0.551 174.403 175.328 -0.622 0.000 1.096 86 H CA 1.375 57.015 56.048 -0.679 0.000 1.108 86 H CB -1.437 28.062 29.762 -0.439 0.000 1.590 86 H HN 0.664 nan 8.280 nan 0.000 0.399 87 Y N -3.645 116.372 120.300 -0.471 0.000 4.907 87 Y HA -0.403 4.147 4.550 -0.000 0.000 0.246 87 Y C 1.781 177.382 175.900 -0.499 0.000 0.968 87 Y CA 0.850 58.609 58.100 -0.569 0.000 1.961 87 Y CB -1.908 36.497 38.460 -0.091 0.000 1.487 87 Y HN 0.485 nan 8.280 nan 0.000 0.575 88 A N 0.307 122.947 122.820 -0.299 0.000 1.897 88 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 88 A C 1.405 178.825 177.584 -0.273 0.000 1.181 88 A CA 1.937 53.855 52.037 -0.198 0.000 0.620 88 A CB -0.249 18.664 19.000 -0.145 0.000 0.821 88 A HN 0.589 nan 8.150 nan 0.000 0.443 89 T N -4.394 109.890 114.554 -0.450 0.000 2.906 89 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 89 T C -0.920 173.378 174.700 -0.671 0.000 1.075 89 T CA -0.728 61.141 62.100 -0.385 0.000 1.005 89 T CB 1.500 70.247 68.868 -0.200 0.000 1.136 89 T HN 0.111 nan 8.240 nan 0.000 0.498 90 F N 0.244 120.151 119.950 -0.072 0.000 2.569 90 F HA 0.518 5.045 4.527 -0.000 0.000 0.312 90 F C -0.030 175.819 175.800 0.081 0.000 1.109 90 F CA -0.902 57.079 58.000 -0.033 0.000 0.919 90 F CB 2.726 41.667 39.000 -0.098 0.000 1.211 90 F HN 0.521 nan 8.300 nan 0.000 0.446 91 Q N 1.948 121.969 119.800 0.368 0.000 2.325 91 Q HA 0.251 4.591 4.340 -0.000 0.000 0.270 91 Q C -0.928 175.313 176.000 0.401 0.000 1.020 91 Q CA -0.853 55.157 55.803 0.345 0.000 0.785 91 Q CB 2.700 31.637 28.738 0.331 0.000 1.259 91 Q HN 0.563 nan 8.270 nan 0.000 0.452 92 E N 3.096 123.498 120.200 0.337 0.000 2.351 92 E HA 0.055 4.404 4.350 -0.000 0.000 0.266 92 E C -0.764 175.881 176.600 0.075 0.000 1.031 92 E CA -0.124 56.367 56.400 0.152 0.000 0.911 92 E CB 0.532 30.302 29.700 0.117 0.000 0.986 92 E HN 0.482 nan 8.360 nan 0.000 0.446 93 I N 4.539 125.112 120.570 0.005 0.000 2.436 93 I HA -0.026 4.144 4.170 -0.000 0.000 0.289 93 I C 0.331 176.436 176.117 -0.021 0.000 1.083 93 I CA -0.036 61.272 61.300 0.014 0.000 1.372 93 I CB 0.476 38.483 38.000 0.012 0.000 1.408 93 I HN 0.486 nan 8.210 nan 0.000 0.516 94 D N 10.150 130.548 120.400 -0.003 0.000 2.336 94 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 94 D C -1.511 174.777 176.300 -0.019 0.000 1.213 94 D CA -2.151 51.844 54.000 -0.009 0.000 0.870 94 D CB 1.326 42.128 40.800 0.003 0.000 1.076 94 D HN 0.267 nan 8.370 nan 0.000 0.483 95 P HA 0.055 nan 4.420 nan 0.000 0.245 95 P C 0.856 178.144 177.300 -0.021 0.000 1.206 95 P CA 0.193 63.277 63.100 -0.027 0.000 0.781 95 P CB 0.513 32.197 31.700 -0.028 0.000 0.994 96 R N -0.401 120.089 120.500 -0.016 0.000 2.236 96 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 96 R C 1.251 177.544 176.300 -0.013 0.000 1.036 96 R CA 0.700 56.793 56.100 -0.012 0.000 1.001 96 R CB -0.511 29.785 30.300 -0.008 0.000 0.896 96 R HN 0.385 nan 8.270 nan 0.000 0.464 97 c N 0.000 118.591 118.600 -0.015 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 97 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568