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 1iuj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFVTMNRIPV RPEYAEQFEE AFRQRARLVD RMPGFIRNLV LRPKNPGDPY DATA SEQUENCE VVMTLWESEE AFRAWTESPA FKEGHARSGT LPKEAFLGPN RLEAFEVVLD DATA SEQUENCE SE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.449 176.300 0.248 0.000 1.140 1 M CA 0.000 55.395 55.300 0.159 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 F N 4.044 124.080 119.950 0.143 0.000 2.495 2 F HA 0.849 5.378 4.527 0.002 0.000 0.327 2 F C -1.616 174.310 175.800 0.211 0.000 1.103 2 F CA -0.526 57.578 58.000 0.172 0.000 0.949 2 F CB 1.463 40.580 39.000 0.195 0.000 1.142 2 F HN 0.242 nan 8.300 nan 0.000 0.457 3 V N 3.774 123.372 119.914 -0.527 0.000 2.588 3 V HA 0.457 4.584 4.120 0.012 0.000 0.304 3 V C -0.479 175.306 176.094 -0.516 0.000 1.042 3 V CA -0.660 61.450 62.300 -0.317 0.000 0.877 3 V CB 2.131 33.877 31.823 -0.128 0.000 0.996 3 V HN 0.875 nan 8.190 nan 0.000 0.425 4 T N 2.579 116.973 114.554 -0.268 0.000 2.895 4 T HA 0.806 5.164 4.350 0.012 0.000 0.283 4 T C -0.596 174.123 174.700 0.033 0.000 1.014 4 T CA -0.761 61.220 62.100 -0.198 0.000 1.037 4 T CB 1.606 70.319 68.868 -0.259 0.000 1.006 4 T HN 0.447 nan 8.240 nan 0.000 0.468 5 M N 3.016 122.677 119.600 0.102 0.000 2.142 5 M HA 0.363 4.850 4.480 0.012 0.000 0.299 5 M C -0.536 175.847 176.300 0.139 0.000 0.960 5 M CA -0.498 54.885 55.300 0.138 0.000 0.920 5 M CB 1.968 34.683 32.600 0.192 0.000 1.541 5 M HN 0.748 nan 8.290 nan 0.000 0.429 6 N N 3.034 121.830 118.700 0.160 0.000 2.437 6 N HA 0.344 5.092 4.740 0.012 0.000 0.259 6 N C -1.023 174.568 175.510 0.134 0.000 0.983 6 N CA -0.532 52.621 53.050 0.172 0.000 0.937 6 N CB 1.192 39.834 38.487 0.257 0.000 1.122 6 N HN 0.609 nan 8.380 nan 0.000 0.499 7 R N 3.743 124.304 120.500 0.102 0.000 2.196 7 R HA 0.334 4.682 4.340 0.012 0.000 0.340 7 R C -0.575 175.758 176.300 0.055 0.000 1.043 7 R CA -0.198 55.949 56.100 0.078 0.000 0.883 7 R CB 0.757 31.096 30.300 0.066 0.000 1.078 7 R HN 0.488 nan 8.270 nan 0.000 0.462 8 I N 5.456 126.051 120.570 0.042 0.000 2.359 8 I HA 0.225 4.403 4.170 0.012 0.000 0.284 8 I C -1.861 174.265 176.117 0.014 0.000 1.018 8 I CA -2.072 59.212 61.300 -0.027 0.000 1.173 8 I CB 1.786 39.671 38.000 -0.191 0.000 1.326 8 I HN 0.362 nan 8.210 nan 0.000 0.462 9 P HA 0.079 nan 4.420 nan 0.000 0.214 9 P C -0.054 177.350 177.300 0.172 0.000 1.826 9 P CA -0.038 63.130 63.100 0.113 0.000 0.977 9 P CB 0.549 32.306 31.700 0.095 0.000 1.930 10 V N 3.169 123.125 119.914 0.069 0.000 2.637 10 V HA 0.124 4.252 4.120 0.012 0.000 0.296 10 V C 0.786 176.849 176.094 -0.051 0.000 1.046 10 V CA -0.400 61.818 62.300 -0.136 0.000 1.066 10 V CB 0.192 31.777 31.823 -0.398 0.000 0.968 10 V HN 0.297 nan 8.190 nan 0.000 0.483 11 R N 7.663 128.110 120.500 -0.088 0.000 2.594 11 R HA 0.211 4.558 4.340 0.012 0.000 0.272 11 R C -1.477 174.863 176.300 0.068 0.000 1.074 11 R CA -1.119 54.996 56.100 0.025 0.000 1.105 11 R CB 0.300 30.637 30.300 0.062 0.000 1.008 11 R HN 0.599 nan 8.270 nan 0.000 0.472 12 P HA -0.241 nan 4.420 nan 0.000 0.216 12 P C 0.779 178.102 177.300 0.037 0.000 1.150 12 P CA 1.436 64.579 63.100 0.072 0.000 0.837 12 P CB 0.081 31.810 31.700 0.049 0.000 0.786 13 E N -0.364 119.832 120.200 -0.006 0.000 2.265 13 E HA -0.201 4.156 4.350 0.012 0.000 0.196 13 E C 1.032 177.483 176.600 -0.248 0.000 0.996 13 E CA 1.298 57.618 56.400 -0.133 0.000 0.832 13 E CB -1.101 28.484 29.700 -0.192 0.000 0.756 13 E HN 0.388 nan 8.360 nan 0.000 0.491 14 Y N 0.156 120.415 120.300 -0.068 0.000 2.507 14 Y HA 0.439 4.996 4.550 0.012 0.000 0.254 14 Y C 2.277 178.147 175.900 -0.050 0.000 1.171 14 Y CA 0.160 58.207 58.100 -0.088 0.000 1.238 14 Y CB 0.518 38.856 38.460 -0.202 0.000 1.148 14 Y HN 0.141 nan 8.280 nan 0.000 0.525 15 A N 0.330 123.213 122.820 0.104 0.000 1.930 15 A HA -0.219 4.108 4.320 0.012 0.000 0.217 15 A C 2.108 179.769 177.584 0.128 0.000 1.175 15 A CA 1.866 53.970 52.037 0.112 0.000 0.627 15 A CB -0.378 18.776 19.000 0.256 0.000 0.815 15 A HN 0.520 nan 8.150 nan 0.000 0.443 16 E N -0.264 119.995 120.200 0.098 0.000 2.051 16 E HA -0.264 4.094 4.350 0.012 0.000 0.192 16 E C 2.133 178.770 176.600 0.062 0.000 0.991 16 E CA 1.407 57.851 56.400 0.073 0.000 0.799 16 E CB -0.207 29.516 29.700 0.039 0.000 0.748 16 E HN 0.744 nan 8.360 nan 0.000 0.449 17 Q N -0.481 119.365 119.800 0.077 0.000 2.096 17 Q HA -0.188 4.160 4.340 0.012 0.000 0.204 17 Q C 2.056 178.118 176.000 0.103 0.000 0.982 17 Q CA 1.674 57.532 55.803 0.093 0.000 0.850 17 Q CB -0.268 28.559 28.738 0.148 0.000 0.901 17 Q HN 0.352 nan 8.270 nan 0.000 0.422 18 F N 1.794 121.732 119.950 -0.020 0.000 2.102 18 F HA -0.195 4.339 4.527 0.011 0.000 0.298 18 F C 1.838 177.619 175.800 -0.032 0.000 1.105 18 F CA 1.677 59.646 58.000 -0.052 0.000 1.239 18 F CB -0.086 38.790 39.000 -0.206 0.000 0.991 18 F HN 0.022 nan 8.300 nan 0.000 0.474 19 E N -0.043 120.022 120.200 -0.226 0.000 2.051 19 E HA -0.224 4.133 4.350 0.012 0.000 0.192 19 E C 2.138 178.651 176.600 -0.145 0.000 0.991 19 E CA 1.700 57.956 56.400 -0.240 0.000 0.799 19 E CB -0.269 29.438 29.700 0.011 0.000 0.748 19 E HN 0.594 nan 8.360 nan 0.000 0.449 20 E N 0.307 120.466 120.200 -0.070 0.000 2.152 20 E HA -0.100 4.258 4.350 0.012 0.000 0.192 20 E C 2.004 178.569 176.600 -0.059 0.000 0.983 20 E CA 0.670 57.047 56.400 -0.037 0.000 0.818 20 E CB -0.001 29.693 29.700 -0.010 0.000 0.758 20 E HN 0.191 nan 8.360 nan 0.000 0.467 21 A N 0.841 123.614 122.820 -0.079 0.000 1.898 21 A HA -0.157 4.170 4.320 0.012 0.000 0.216 21 A C 1.926 179.421 177.584 -0.148 0.000 1.181 21 A CA 0.826 52.810 52.037 -0.088 0.000 0.620 21 A CB -0.649 18.323 19.000 -0.046 0.000 0.819 21 A HN 0.300 nan 8.150 nan 0.000 0.442 22 F N 0.507 120.236 119.950 -0.370 0.000 2.134 22 F HA -0.161 4.373 4.527 0.011 0.000 0.299 22 F C 2.390 178.065 175.800 -0.208 0.000 1.097 22 F CA 1.977 59.760 58.000 -0.362 0.000 1.264 22 F CB -0.161 38.474 39.000 -0.608 0.000 1.001 22 F HN 0.205 nan 8.300 nan 0.000 0.479 23 R N 0.210 120.715 120.500 0.008 0.000 2.103 23 R HA -0.265 4.082 4.340 0.012 0.000 0.242 23 R C 2.263 178.507 176.300 -0.093 0.000 1.142 23 R CA 2.150 58.249 56.100 -0.002 0.000 0.960 23 R CB -0.483 29.823 30.300 0.009 0.000 0.858 23 R HN 0.382 nan 8.270 nan 0.000 0.439 24 Q N -0.319 119.413 119.800 -0.114 0.000 2.181 24 Q HA -0.202 4.145 4.340 0.012 0.000 0.205 24 Q C 1.807 177.718 176.000 -0.149 0.000 0.980 24 Q CA 2.362 58.100 55.803 -0.109 0.000 0.862 24 Q CB 0.101 28.781 28.738 -0.097 0.000 0.905 24 Q HN 0.473 nan 8.270 nan 0.000 0.429 25 R N -2.134 118.214 120.500 -0.252 0.000 2.404 25 R HA 0.382 4.730 4.340 0.012 0.000 0.237 25 R C 1.775 177.871 176.300 -0.341 0.000 0.907 25 R CA 0.607 56.538 56.100 -0.281 0.000 1.063 25 R CB 0.022 30.128 30.300 -0.324 0.000 1.134 25 R HN 0.032 nan 8.270 nan 0.000 0.529 26 A N 1.625 124.200 122.820 -0.409 0.000 2.032 26 A HA -0.108 4.219 4.320 0.012 0.000 0.221 26 A C 1.740 179.222 177.584 -0.171 0.000 1.165 26 A CA 1.143 52.983 52.037 -0.329 0.000 0.645 26 A CB -0.323 18.639 19.000 -0.063 0.000 0.807 26 A HN 0.106 nan 8.150 nan 0.000 0.453 27 R N -0.911 119.506 120.500 -0.138 0.000 2.189 27 R HA 0.070 4.418 4.340 0.012 0.000 0.218 27 R C 1.619 177.840 176.300 -0.132 0.000 1.074 27 R CA 0.332 56.361 56.100 -0.118 0.000 0.991 27 R CB -1.039 29.218 30.300 -0.072 0.000 0.883 27 R HN 0.438 nan 8.270 nan 0.000 0.457 28 L N -0.065 121.102 121.223 -0.094 0.000 2.189 28 L HA -0.114 4.234 4.340 0.012 0.000 0.214 28 L C 2.159 179.031 176.870 0.004 0.000 1.097 28 L CA 1.292 56.125 54.840 -0.012 0.000 0.764 28 L CB -0.997 41.094 42.059 0.053 0.000 0.900 28 L HN -0.016 nan 8.230 nan 0.000 0.436 29 V N -1.263 118.549 119.914 -0.169 0.000 3.052 29 V HA -0.135 3.992 4.120 0.012 0.000 0.254 29 V C 1.777 177.384 176.094 -0.811 0.000 1.100 29 V CA 0.941 62.983 62.300 -0.429 0.000 1.112 29 V CB -0.034 31.346 31.823 -0.738 0.000 0.738 29 V HN 0.342 nan 8.190 nan 0.000 0.469 30 D N 0.759 120.735 120.400 -0.706 0.000 2.144 30 D HA -0.168 4.480 4.640 0.012 0.000 0.199 30 D C 2.260 178.463 176.300 -0.161 0.000 0.984 30 D CA 1.248 54.898 54.000 -0.583 0.000 0.834 30 D CB -0.189 40.477 40.800 -0.224 0.000 0.955 30 D HN 0.495 nan 8.370 nan 0.000 0.465 31 R N 0.190 120.641 120.500 -0.082 0.000 2.276 31 R HA 0.008 4.356 4.340 0.012 0.000 0.203 31 R C 0.305 176.660 176.300 0.091 0.000 1.017 31 R CA 0.166 56.283 56.100 0.029 0.000 1.010 31 R CB -0.440 29.881 30.300 0.034 0.000 0.900 31 R HN 0.175 nan 8.270 nan 0.000 0.469 32 M N 2.949 122.610 119.600 0.103 0.000 2.238 32 M HA 0.208 4.696 4.480 0.012 0.000 0.350 32 M C -2.102 174.378 176.300 0.300 0.000 1.321 32 M CA -2.384 53.063 55.300 0.244 0.000 1.097 32 M CB 0.244 33.062 32.600 0.364 0.000 1.713 32 M HN -0.202 nan 8.290 nan 0.000 0.455 33 P HA 0.121 nan 4.420 nan 0.000 0.262 33 P C 0.877 178.383 177.300 0.344 0.000 1.182 33 P CA 0.863 64.105 63.100 0.238 0.000 0.761 33 P CB 0.402 32.207 31.700 0.174 0.000 0.795 34 G N 2.433 111.412 108.800 0.298 0.000 2.205 34 G HA2 -0.299 3.668 3.960 0.012 0.000 0.261 34 G HA3 -0.299 3.668 3.960 0.012 0.000 0.261 34 G C 0.068 175.206 174.900 0.397 0.000 0.980 34 G CA -0.297 45.016 45.100 0.354 0.000 0.632 34 G HN 0.561 nan 8.290 nan 0.000 0.533 35 F N 1.736 121.761 119.950 0.124 0.000 2.543 35 F HA 0.593 5.133 4.527 0.022 0.000 0.375 35 F C 1.308 176.942 175.800 -0.277 0.000 1.075 35 F CA 0.043 57.804 58.000 -0.398 0.000 1.225 35 F CB 0.313 39.062 39.000 -0.418 0.000 1.099 35 F HN 0.026 nan 8.300 nan 0.000 0.561 36 I N 3.619 123.471 120.570 -1.196 0.000 3.132 36 I HA 0.234 4.411 4.170 0.012 0.000 0.255 36 I C 0.410 175.796 176.117 -1.218 0.000 1.118 36 I CA -0.133 60.639 61.300 -0.881 0.000 1.463 36 I CB 0.148 37.861 38.000 -0.478 0.000 1.356 36 I HN 0.518 nan 8.210 nan 0.000 0.463 37 R N 0.850 120.490 120.500 -1.433 0.000 2.664 37 R HA 0.282 4.629 4.340 0.012 0.000 0.266 37 R C -1.873 174.126 176.300 -0.501 0.000 1.046 37 R CA -0.535 55.063 56.100 -0.837 0.000 0.885 37 R CB 1.872 31.926 30.300 -0.409 0.000 1.254 37 R HN 0.089 nan 8.270 nan 0.000 0.465 38 N N 3.696 122.367 118.700 -0.050 0.000 2.249 38 N HA 0.448 5.196 4.740 0.012 0.000 0.296 38 N C -1.780 173.768 175.510 0.063 0.000 1.051 38 N CA -0.384 52.720 53.050 0.090 0.000 0.815 38 N CB 1.699 40.369 38.487 0.306 0.000 1.487 38 N HN 0.364 nan 8.380 nan 0.000 0.475 39 L N 2.076 123.317 121.223 0.030 0.000 2.386 39 L HA 0.509 4.857 4.340 0.012 0.000 0.271 39 L C -0.572 176.296 176.870 -0.004 0.000 0.993 39 L CA -0.835 54.012 54.840 0.012 0.000 0.819 39 L CB 2.168 44.216 42.059 -0.019 0.000 1.294 39 L HN 0.224 nan 8.230 nan 0.000 0.414 40 V N 4.250 124.157 119.914 -0.011 0.000 2.370 40 V HA 0.473 4.600 4.120 0.012 0.000 0.283 40 V C -0.212 175.911 176.094 0.048 0.000 1.023 40 V CA -0.469 61.812 62.300 -0.032 0.000 0.857 40 V CB 1.508 33.265 31.823 -0.109 0.000 0.985 40 V HN 0.472 nan 8.190 nan 0.000 0.443 41 L N 5.498 126.759 121.223 0.063 0.000 2.305 41 L HA 0.626 4.974 4.340 0.012 0.000 0.284 41 L C 0.151 176.943 176.870 -0.129 0.000 1.013 41 L CA -0.501 54.331 54.840 -0.012 0.000 0.819 41 L CB 1.630 43.667 42.059 -0.037 0.000 1.227 41 L HN 0.596 nan 8.230 nan 0.000 0.417 42 R N 5.305 125.654 120.500 -0.251 0.000 2.297 42 R HA 0.458 4.806 4.340 0.012 0.000 0.308 42 R C -2.325 173.713 176.300 -0.437 0.000 1.029 42 R CA -1.357 54.335 56.100 -0.679 0.000 0.929 42 R CB 1.199 31.275 30.300 -0.374 0.000 1.046 42 R HN 0.338 nan 8.270 nan 0.000 0.461 43 P HA 0.060 nan 4.420 nan 0.000 0.271 43 P C -0.421 176.778 177.300 -0.168 0.000 1.218 43 P CA -0.382 62.571 63.100 -0.244 0.000 0.780 43 P CB 0.928 32.507 31.700 -0.201 0.000 0.901 44 K N 0.856 121.192 120.400 -0.107 0.000 2.148 44 K HA -0.075 4.253 4.320 0.012 0.000 0.204 44 K C 0.847 177.412 176.600 -0.057 0.000 1.050 44 K CA 1.037 57.280 56.287 -0.073 0.000 0.942 44 K CB -0.565 31.903 32.500 -0.054 0.000 0.724 44 K HN 0.466 nan 8.250 nan 0.000 0.446 45 N N 1.837 120.505 118.700 -0.054 0.000 2.414 45 N HA 0.066 4.813 4.740 0.012 0.000 0.256 45 N C -1.999 173.489 175.510 -0.036 0.000 1.029 45 N CA -2.082 50.947 53.050 -0.036 0.000 0.948 45 N CB 1.340 39.812 38.487 -0.026 0.000 1.102 45 N HN -0.179 nan 8.380 nan 0.000 0.496 46 P HA -0.032 nan 4.420 nan 0.000 0.223 46 P C 0.941 178.251 177.300 0.018 0.000 1.144 46 P CA 0.750 63.852 63.100 0.002 0.000 0.783 46 P CB 0.058 31.768 31.700 0.017 0.000 0.771 47 G N -0.934 107.871 108.800 0.009 0.000 2.848 47 G HA2 -0.053 3.915 3.960 0.012 0.000 0.208 47 G HA3 -0.053 3.915 3.960 0.012 0.000 0.208 47 G C 0.281 175.190 174.900 0.015 0.000 1.152 47 G CA 0.084 45.193 45.100 0.015 0.000 0.789 47 G HN 0.222 nan 8.290 nan 0.000 0.531 48 D N 0.124 120.525 120.400 0.002 0.000 2.326 48 D HA 0.386 5.033 4.640 0.012 0.000 0.251 48 D C -2.335 173.972 176.300 0.011 0.000 1.023 48 D CA -1.489 52.511 54.000 -0.001 0.000 0.966 48 D CB 1.820 42.606 40.800 -0.024 0.000 1.156 48 D HN -0.058 nan 8.370 nan 0.000 0.494 49 P HA 0.155 nan 4.420 nan 0.000 0.277 49 P C -0.516 176.810 177.300 0.043 0.000 1.240 49 P CA -0.273 62.863 63.100 0.061 0.000 0.798 49 P CB 0.395 32.127 31.700 0.054 0.000 0.979 50 Y N 0.251 120.511 120.300 -0.066 0.000 2.550 50 Y HA 0.148 4.705 4.550 0.012 0.000 0.343 50 Y C 0.922 176.812 175.900 -0.017 0.000 1.245 50 Y CA 0.604 58.680 58.100 -0.039 0.000 1.462 50 Y CB 0.405 38.818 38.460 -0.079 0.000 1.340 50 Y HN 0.034 nan 8.280 nan 0.000 0.604 51 V N 3.471 123.465 119.914 0.133 0.000 2.487 51 V HA 0.300 4.428 4.120 0.012 0.000 0.298 51 V C -0.857 175.295 176.094 0.097 0.000 1.028 51 V CA -1.023 61.335 62.300 0.097 0.000 0.860 51 V CB 1.663 33.511 31.823 0.041 0.000 0.991 51 V HN 0.436 nan 8.190 nan 0.000 0.427 52 V N 6.348 126.319 119.914 0.096 0.000 2.348 52 V HA 0.436 4.563 4.120 0.012 0.000 0.270 52 V C 0.028 176.175 176.094 0.088 0.000 1.037 52 V CA -0.169 62.154 62.300 0.037 0.000 0.872 52 V CB 1.268 33.101 31.823 0.018 0.000 1.002 52 V HN 0.892 nan 8.190 nan 0.000 0.464 53 M N 5.172 124.802 119.600 0.051 0.000 2.227 53 M HA 0.565 5.053 4.480 0.012 0.000 0.335 53 M C -0.709 175.607 176.300 0.026 0.000 1.053 53 M CA 0.081 55.401 55.300 0.033 0.000 0.973 53 M CB 1.555 34.144 32.600 -0.020 0.000 1.623 53 M HN 0.655 nan 8.290 nan 0.000 0.434 54 T N 5.216 119.790 114.554 0.033 0.000 2.861 54 T HA 0.593 4.950 4.350 0.012 0.000 0.287 54 T C -1.086 173.508 174.700 -0.177 0.000 1.003 54 T CA -0.607 61.455 62.100 -0.064 0.000 0.977 54 T CB 1.472 70.398 68.868 0.097 0.000 0.996 54 T HN 0.464 nan 8.240 nan 0.000 0.448 55 L N 2.801 123.782 121.223 -0.404 0.000 2.282 55 L HA 0.616 4.964 4.340 0.012 0.000 0.288 55 L C -0.969 175.577 176.870 -0.541 0.000 1.033 55 L CA -0.259 54.379 54.840 -0.336 0.000 0.807 55 L CB 0.698 42.576 42.059 -0.302 0.000 1.209 55 L HN 0.664 nan 8.230 nan 0.000 0.423 56 W N 1.757 123.083 121.300 0.045 0.000 2.844 56 W HA 0.445 5.108 4.660 0.005 0.000 0.340 56 W C 1.149 177.753 176.519 0.141 0.000 1.093 56 W CA -0.545 56.890 57.345 0.150 0.000 1.212 56 W CB 1.484 31.177 29.460 0.388 0.000 1.422 56 W HN 0.571 nan 8.180 nan 0.000 0.515 57 E N 0.818 121.242 120.200 0.374 0.000 2.153 57 E HA -0.115 4.242 4.350 0.012 0.000 0.194 57 E C 0.558 177.305 176.600 0.246 0.000 0.988 57 E CA 1.273 57.818 56.400 0.242 0.000 0.811 57 E CB 0.197 30.009 29.700 0.187 0.000 0.746 57 E HN 0.352 nan 8.360 nan 0.000 0.466 58 S N -1.656 114.216 115.700 0.288 0.000 2.615 58 S HA 0.185 4.663 4.470 0.012 0.000 0.269 58 S C 0.319 174.886 174.600 -0.055 0.000 1.161 58 S CA -0.939 57.338 58.200 0.128 0.000 0.817 58 S CB 1.767 64.995 63.200 0.046 0.000 1.131 58 S HN 0.062 nan 8.310 nan 0.000 0.467 59 E N 0.227 120.149 120.200 -0.463 0.000 2.150 59 E HA -0.140 4.218 4.350 0.012 0.000 0.193 59 E C 1.245 177.581 176.600 -0.439 0.000 0.985 59 E CA 1.169 56.934 56.400 -1.058 0.000 0.814 59 E CB -0.020 28.997 29.700 -1.139 0.000 0.752 59 E HN 0.623 nan 8.360 nan 0.000 0.466 60 E N 0.068 120.120 120.200 -0.246 0.000 2.150 60 E HA -0.145 4.212 4.350 0.012 0.000 0.193 60 E C 1.911 178.420 176.600 -0.151 0.000 0.985 60 E CA 0.838 57.135 56.400 -0.171 0.000 0.814 60 E CB -0.091 29.545 29.700 -0.106 0.000 0.752 60 E HN 0.349 nan 8.360 nan 0.000 0.466 61 A N 0.963 123.733 122.820 -0.083 0.000 1.902 61 A HA -0.177 4.150 4.320 0.012 0.000 0.217 61 A C 2.078 179.464 177.584 -0.331 0.000 1.181 61 A CA 1.252 53.273 52.037 -0.027 0.000 0.623 61 A CB -0.881 18.262 19.000 0.238 0.000 0.818 61 A HN 0.338 nan 8.150 nan 0.000 0.443 62 F N 0.619 120.115 119.950 -0.757 0.000 2.069 62 F HA -0.230 4.306 4.527 0.014 0.000 0.298 62 F C 2.408 177.936 175.800 -0.453 0.000 1.113 62 F CA 2.106 59.418 58.000 -1.147 0.000 1.214 62 F CB -0.198 38.301 39.000 -0.835 0.000 0.978 62 F HN 0.105 nan 8.300 nan 0.000 0.474 63 R N 0.458 120.556 120.500 -0.669 0.000 2.091 63 R HA -0.161 4.186 4.340 0.012 0.000 0.238 63 R C 2.506 178.495 176.300 -0.518 0.000 1.136 63 R CA 1.365 57.066 56.100 -0.665 0.000 0.959 63 R CB -0.893 29.196 30.300 -0.352 0.000 0.856 63 R HN 0.462 nan 8.270 nan 0.000 0.437 64 A N 0.335 122.956 122.820 -0.331 0.000 1.933 64 A HA -0.208 4.120 4.320 0.012 0.000 0.218 64 A C 1.865 179.336 177.584 -0.189 0.000 1.175 64 A CA 1.240 53.151 52.037 -0.209 0.000 0.628 64 A CB -0.860 18.084 19.000 -0.093 0.000 0.814 64 A HN 0.616 nan 8.150 nan 0.000 0.444 65 W N 1.968 123.043 121.300 -0.374 0.000 2.321 65 W HA -0.264 4.406 4.660 0.016 0.000 0.306 65 W C 2.418 178.710 176.519 -0.379 0.000 1.217 65 W CA 3.069 60.268 57.345 -0.243 0.000 1.257 65 W CB -0.782 28.587 29.460 -0.151 0.000 1.145 65 W HN 0.418 nan 8.180 nan 0.000 0.509 66 T N -1.923 112.036 114.554 -0.992 0.000 3.051 66 T HA -0.139 4.218 4.350 0.012 0.000 0.269 66 T C 1.292 175.245 174.700 -1.246 0.000 1.127 66 T CA 1.609 62.638 62.100 -1.785 0.000 1.107 66 T CB -0.390 67.589 68.868 -1.481 0.000 0.898 66 T HN 0.411 nan 8.240 nan 0.000 0.517 67 E N 1.601 121.385 120.200 -0.692 0.000 2.447 67 E HA 0.095 4.453 4.350 0.012 0.000 0.195 67 E C 0.955 177.389 176.600 -0.277 0.000 1.028 67 E CA 0.062 56.211 56.400 -0.419 0.000 0.876 67 E CB 0.273 29.802 29.700 -0.286 0.000 0.885 67 E HN 0.691 nan 8.360 nan 0.000 0.500 68 S N 1.232 116.775 115.700 -0.262 0.000 2.585 68 S HA 0.082 4.559 4.470 0.012 0.000 0.273 68 S C -1.913 172.657 174.600 -0.049 0.000 1.339 68 S CA -1.244 56.899 58.200 -0.095 0.000 1.028 68 S CB 1.161 64.366 63.200 0.008 0.000 0.906 68 S HN -0.239 nan 8.310 nan 0.000 0.528 69 P HA -0.077 nan 4.420 nan 0.000 0.216 69 P C 1.555 178.877 177.300 0.036 0.000 1.150 69 P CA 1.888 64.994 63.100 0.009 0.000 0.843 69 P CB -0.253 31.455 31.700 0.013 0.000 0.787 70 A N -1.416 121.448 122.820 0.073 0.000 1.972 70 A HA -0.189 4.139 4.320 0.012 0.000 0.219 70 A C 2.109 179.775 177.584 0.136 0.000 1.169 70 A CA 1.272 53.382 52.037 0.121 0.000 0.635 70 A CB -1.767 17.352 19.000 0.198 0.000 0.810 70 A HN 0.192 nan 8.150 nan 0.000 0.446 71 F N 0.488 120.345 119.950 -0.156 0.000 2.113 71 F HA -0.090 4.443 4.527 0.011 0.000 0.297 71 F C 2.202 177.860 175.800 -0.236 0.000 1.103 71 F CA 1.997 59.756 58.000 -0.402 0.000 1.248 71 F CB -0.059 38.300 39.000 -1.069 0.000 0.999 71 F HN 0.072 nan 8.300 nan 0.000 0.475 72 K N -0.034 120.407 120.400 0.068 0.000 2.057 72 K HA -0.186 4.142 4.320 0.012 0.000 0.206 72 K C 2.139 178.734 176.600 -0.008 0.000 1.050 72 K CA 1.366 57.671 56.287 0.030 0.000 0.935 72 K CB -0.345 32.176 32.500 0.035 0.000 0.715 72 K HN 0.284 nan 8.250 nan 0.000 0.439 73 E N 0.355 120.557 120.200 0.002 0.000 2.072 73 E HA -0.128 4.230 4.350 0.012 0.000 0.191 73 E C 2.040 178.628 176.600 -0.020 0.000 0.985 73 E CA 1.249 57.647 56.400 -0.003 0.000 0.801 73 E CB -0.050 29.654 29.700 0.006 0.000 0.750 73 E HN 0.402 nan 8.360 nan 0.000 0.452 74 G N -0.545 108.247 108.800 -0.014 0.000 2.448 74 G HA2 -0.177 3.791 3.960 0.012 0.000 0.218 74 G HA3 -0.177 3.791 3.960 0.012 0.000 0.218 74 G C 0.649 175.451 174.900 -0.164 0.000 1.135 74 G CA 0.300 45.357 45.100 -0.071 0.000 0.784 74 G HN 0.259 nan 8.290 nan 0.000 0.543 75 H N 0.102 118.988 119.070 -0.307 0.000 2.813 75 H HA 0.603 5.166 4.556 0.012 0.000 0.312 75 H C 1.268 176.511 175.328 -0.141 0.000 1.228 75 H CA 0.115 55.996 56.048 -0.278 0.000 1.154 75 H CB 0.295 29.767 29.762 -0.482 0.000 1.418 75 H HN 0.333 nan 8.280 nan 0.000 0.525 76 A N 0.361 123.155 122.820 -0.044 0.000 1.999 76 A HA 0.048 4.376 4.320 0.012 0.000 0.190 76 A C 1.620 179.181 177.584 -0.038 0.000 1.737 76 A CA -0.400 51.622 52.037 -0.024 0.000 1.257 76 A CB 0.496 19.487 19.000 -0.014 0.000 1.401 76 A HN 0.342 nan 8.150 nan 0.000 0.430 77 R N 0.446 120.904 120.500 -0.070 0.000 2.568 77 R HA 0.299 4.646 4.340 0.012 0.000 0.288 77 R C 0.557 176.796 176.300 -0.102 0.000 1.077 77 R CA 1.015 57.070 56.100 -0.075 0.000 1.102 77 R CB -0.135 30.117 30.300 -0.079 0.000 1.278 77 R HN 0.530 nan 8.270 nan 0.000 0.560 78 S N -2.058 113.586 115.700 -0.094 0.000 1.946 78 S HA -0.015 4.463 4.470 0.012 0.000 0.223 78 S C 1.586 176.191 174.600 0.008 0.000 0.832 78 S CA 0.314 58.477 58.200 -0.061 0.000 1.453 78 S CB -0.775 62.333 63.200 -0.152 0.000 0.947 78 S HN 0.302 nan 8.310 nan 0.000 0.408 79 G N 0.951 109.722 108.800 -0.048 0.000 2.534 79 G HA2 0.173 4.141 3.960 0.012 0.000 0.217 79 G HA3 0.173 4.141 3.960 0.012 0.000 0.217 79 G C 1.104 176.028 174.900 0.039 0.000 1.128 79 G CA 1.579 46.683 45.100 0.006 0.000 0.784 79 G HN 0.578 nan 8.290 nan 0.000 0.542 80 T N -0.103 114.470 114.554 0.032 0.000 3.019 80 T HA 0.114 4.471 4.350 0.012 0.000 0.247 80 T C 2.032 176.763 174.700 0.053 0.000 0.992 80 T CA -0.157 61.967 62.100 0.040 0.000 1.036 80 T CB -0.001 68.880 68.868 0.021 0.000 1.063 80 T HN 0.051 nan 8.240 nan 0.000 0.476 81 L N 2.265 123.515 121.223 0.045 0.000 1.997 81 L HA 0.035 4.382 4.340 0.012 0.000 0.216 81 L C -1.622 175.290 176.870 0.070 0.000 1.074 81 L CA 1.767 56.635 54.840 0.047 0.000 0.763 81 L CB -1.280 40.797 42.059 0.029 0.000 0.890 81 L HN 0.201 nan 8.230 nan 0.000 0.434 82 P HA 0.159 nan 4.420 nan 0.000 0.278 82 P C -0.395 176.929 177.300 0.040 0.000 1.238 82 P CA -0.414 62.732 63.100 0.077 0.000 0.794 82 P CB 0.541 32.298 31.700 0.095 0.000 0.955 83 K N 1.558 121.929 120.400 -0.048 0.000 3.045 83 K HA 0.111 4.439 4.320 0.012 0.000 0.355 83 K C 0.259 176.821 176.600 -0.064 0.000 1.033 83 K CA -0.033 56.225 56.287 -0.048 0.000 1.253 83 K CB -0.366 32.110 32.500 -0.041 0.000 1.198 83 K HN 0.319 nan 8.250 nan 0.000 0.487 84 E N 0.753 120.892 120.200 -0.102 0.000 1.963 84 E HA 0.241 4.598 4.350 0.012 0.000 0.274 84 E C -0.913 175.473 176.600 -0.356 0.000 1.061 84 E CA -0.160 56.210 56.400 -0.049 0.000 0.847 84 E CB 0.895 30.607 29.700 0.020 0.000 1.083 84 E HN 0.558 nan 8.360 nan 0.000 0.402 85 A N 4.866 127.255 122.820 -0.718 0.000 2.606 85 A HA 0.329 4.657 4.320 0.012 0.000 0.290 85 A C -0.602 176.398 177.584 -0.973 0.000 1.174 85 A CA -0.334 50.945 52.037 -1.263 0.000 0.958 85 A CB 0.082 17.952 19.000 -1.884 0.000 1.194 85 A HN 0.330 nan 8.150 nan 0.000 0.526 86 F N -1.579 118.283 119.950 -0.147 0.000 2.563 86 F HA 0.452 4.986 4.527 0.012 0.000 0.316 86 F C 0.887 176.662 175.800 -0.041 0.000 1.076 86 F CA -0.790 57.159 58.000 -0.086 0.000 0.921 86 F CB 1.735 40.682 39.000 -0.089 0.000 1.209 86 F HN -0.072 nan 8.300 nan 0.000 0.462 87 L N 1.407 122.722 121.223 0.153 0.000 2.418 87 L HA 0.354 4.702 4.340 0.012 0.000 0.218 87 L C 1.044 177.963 176.870 0.082 0.000 1.125 87 L CA 0.668 55.562 54.840 0.090 0.000 0.835 87 L CB -0.445 41.654 42.059 0.067 0.000 0.953 87 L HN 0.859 nan 8.230 nan 0.000 0.454 88 G N -1.118 107.742 108.800 0.099 0.000 2.348 88 G HA2 0.275 4.243 3.960 0.012 0.000 0.296 88 G HA3 0.275 4.243 3.960 0.012 0.000 0.296 88 G C -2.978 171.927 174.900 0.009 0.000 1.258 88 G CA -0.570 44.560 45.100 0.049 0.000 0.868 88 G HN -0.276 nan 8.290 nan 0.000 0.488 89 P HA 0.304 nan 4.420 nan 0.000 0.276 89 P C -0.569 176.693 177.300 -0.063 0.000 1.244 89 P CA -0.554 62.507 63.100 -0.066 0.000 0.801 89 P CB 0.713 32.394 31.700 -0.032 0.000 1.006 90 N N 1.575 120.217 118.700 -0.098 0.000 2.381 90 N HA 0.067 4.814 4.740 0.012 0.000 0.241 90 N C 0.462 175.979 175.510 0.011 0.000 1.279 90 N CA 0.404 53.431 53.050 -0.038 0.000 0.896 90 N CB 0.197 38.672 38.487 -0.020 0.000 1.118 90 N HN 0.386 nan 8.380 nan 0.000 0.438 91 R N 1.670 122.193 120.500 0.038 0.000 2.500 91 R HA 0.301 4.648 4.340 0.012 0.000 0.299 91 R C -1.542 174.797 176.300 0.065 0.000 1.038 91 R CA -0.700 55.426 56.100 0.044 0.000 0.903 91 R CB 0.609 30.930 30.300 0.035 0.000 1.177 91 R HN 0.455 nan 8.270 nan 0.000 0.455 92 L N 3.823 125.088 121.223 0.071 0.000 2.276 92 L HA 0.405 4.752 4.340 0.012 0.000 0.286 92 L C -0.496 176.382 176.870 0.012 0.000 1.061 92 L CA 0.248 55.136 54.840 0.080 0.000 0.807 92 L CB 1.160 43.299 42.059 0.133 0.000 1.177 92 L HN 0.563 nan 8.230 nan 0.000 0.429 93 E N 4.056 124.246 120.200 -0.016 0.000 2.199 93 E HA 0.734 5.091 4.350 0.012 0.000 0.269 93 E C -1.176 175.226 176.600 -0.330 0.000 0.899 93 E CA -0.946 55.344 56.400 -0.183 0.000 0.772 93 E CB 1.936 31.590 29.700 -0.078 0.000 1.155 93 E HN 0.727 nan 8.360 nan 0.000 0.408 94 A N 2.819 125.285 122.820 -0.589 0.000 2.380 94 A HA 0.865 5.193 4.320 0.012 0.000 0.315 94 A C -1.342 175.732 177.584 -0.851 0.000 1.101 94 A CA -0.488 51.211 52.037 -0.564 0.000 0.771 94 A CB 0.759 19.633 19.000 -0.209 0.000 1.287 94 A HN 0.509 nan 8.150 nan 0.000 0.436 95 F N -0.739 119.025 119.950 -0.310 0.000 2.668 95 F HA 0.564 5.096 4.527 0.009 0.000 0.309 95 F C -0.175 175.566 175.800 -0.098 0.000 1.117 95 F CA -0.510 57.402 58.000 -0.146 0.000 0.951 95 F CB 2.108 41.021 39.000 -0.145 0.000 1.323 95 F HN 0.597 nan 8.300 nan 0.000 0.451 96 E N 0.859 121.204 120.200 0.242 0.000 2.179 96 E HA 0.580 4.937 4.350 0.012 0.000 0.275 96 E C -1.439 175.245 176.600 0.140 0.000 0.945 96 E CA -0.606 55.920 56.400 0.209 0.000 0.792 96 E CB 1.649 31.461 29.700 0.187 0.000 1.125 96 E HN 0.388 nan 8.360 nan 0.000 0.397 97 V N 5.834 125.808 119.914 0.100 0.000 2.479 97 V HA 0.060 4.188 4.120 0.012 0.000 0.281 97 V C 1.078 177.199 176.094 0.046 0.000 1.031 97 V CA 0.418 62.743 62.300 0.043 0.000 1.038 97 V CB 0.729 32.565 31.823 0.022 0.000 0.981 97 V HN 0.718 nan 8.190 nan 0.000 0.478 98 V N 2.962 122.894 119.914 0.029 0.000 3.556 98 V HA 0.547 4.674 4.120 0.012 0.000 0.287 98 V C 0.057 176.158 176.094 0.012 0.000 1.422 98 V CA 0.242 62.560 62.300 0.029 0.000 1.038 98 V CB 0.215 32.059 31.823 0.036 0.000 0.850 98 V HN 0.520 nan 8.190 nan 0.000 0.437 99 L N 1.116 122.338 121.223 -0.002 0.000 2.513 99 L HA 0.798 5.145 4.340 0.012 0.000 0.261 99 L C -2.026 174.831 176.870 -0.020 0.000 0.945 99 L CA 0.019 54.853 54.840 -0.010 0.000 0.848 99 L CB 2.417 44.468 42.059 -0.013 0.000 1.334 99 L HN 0.166 nan 8.230 nan 0.000 0.407 100 D N 0.093 120.481 120.400 -0.019 0.000 2.890 100 D HA 0.255 4.902 4.640 0.012 0.000 0.233 100 D C 0.597 176.883 176.300 -0.024 0.000 1.306 100 D CA 0.004 53.988 54.000 -0.027 0.000 0.929 100 D CB 1.989 42.774 40.800 -0.025 0.000 1.512 100 D HN 0.420 nan 8.370 nan 0.000 0.568 101 S N 2.299 117.982 115.700 -0.028 0.000 2.474 101 S HA -0.061 4.416 4.470 0.012 0.000 0.235 101 S C 0.972 175.558 174.600 -0.023 0.000 0.997 101 S CA 0.306 58.491 58.200 -0.025 0.000 0.949 101 S CB 0.046 63.230 63.200 -0.027 0.000 0.766 101 S HN 0.376 nan 8.310 nan 0.000 0.517 102 E N 0.000 120.184 120.200 -0.027 0.000 2.725 102 E HA 0.000 4.357 4.350 0.012 0.000 0.291 102 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 102 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440