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 2xfz_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N 0.223 120.655 120.500 -0.113 0.000 2.774 2 R HA 0.706 5.046 4.340 0.000 0.000 0.272 2 R C -0.550 175.414 176.300 -0.560 0.000 1.000 2 R CA -1.032 54.866 56.100 -0.337 0.000 0.906 2 R CB 3.082 33.123 30.300 -0.433 0.000 1.227 2 R HN 0.508 nan 8.270 nan 0.000 0.468 3 R N 1.797 121.998 120.500 -0.498 0.000 2.221 3 R HA 0.306 4.646 4.340 0.000 0.000 0.327 3 R C -1.239 174.790 176.300 -0.452 0.000 1.033 3 R CA -0.078 55.812 56.100 -0.349 0.000 0.887 3 R CB 0.497 30.712 30.300 -0.141 0.000 1.057 3 R HN 0.465 nan 8.270 nan 0.000 0.455 4 Y N 1.082 121.410 120.300 0.045 0.000 2.524 4 Y HA 0.268 4.818 4.550 0.000 0.000 0.344 4 Y C -0.211 175.740 175.900 0.084 0.000 1.012 4 Y CA -1.057 57.079 58.100 0.061 0.000 1.068 4 Y CB 2.038 40.517 38.460 0.033 0.000 1.249 4 Y HN 0.461 nan 8.280 nan 0.000 0.468 5 E N 1.794 122.192 120.200 0.331 0.000 2.173 5 E HA 0.339 4.689 4.350 0.000 0.000 0.249 5 E C -1.219 175.569 176.600 0.314 0.000 0.923 5 E CA -0.487 56.149 56.400 0.393 0.000 0.754 5 E CB 1.066 31.185 29.700 0.699 0.000 1.177 5 E HN 0.300 nan 8.360 nan 0.000 0.430 6 V N 4.246 124.254 119.914 0.157 0.000 2.403 6 V HA 0.008 4.128 4.120 0.000 0.000 0.265 6 V C 0.258 176.425 176.094 0.123 0.000 1.034 6 V CA -0.313 62.027 62.300 0.066 0.000 1.036 6 V CB -0.366 31.407 31.823 -0.083 0.000 1.032 6 V HN 0.541 nan 8.190 nan 0.000 0.478 7 N N 5.635 124.429 118.700 0.158 0.000 2.489 7 N HA 0.748 5.488 4.740 0.000 0.000 0.284 7 N C -0.537 175.003 175.510 0.050 0.000 1.158 7 N CA -0.474 52.697 53.050 0.203 0.000 0.965 7 N CB 2.313 40.938 38.487 0.230 0.000 1.195 7 N HN 0.488 nan 8.380 nan 0.000 0.506 8 I N -0.055 120.544 120.570 0.048 0.000 2.842 8 I HA 0.311 4.481 4.170 0.000 0.000 0.297 8 I C -1.165 174.894 176.117 -0.097 0.000 1.380 8 I CA -0.896 60.377 61.300 -0.046 0.000 1.018 8 I CB 2.426 40.373 38.000 -0.089 0.000 1.311 8 I HN -0.002 nan 8.210 nan 0.000 0.439 9 V N 5.234 125.051 119.914 -0.162 0.000 2.876 9 V HA 0.637 4.757 4.120 0.000 0.000 0.312 9 V C -0.831 175.193 176.094 -0.116 0.000 1.085 9 V CA -0.564 61.572 62.300 -0.274 0.000 0.945 9 V CB 2.426 33.974 31.823 -0.458 0.000 1.017 9 V HN 0.393 nan 8.190 nan 0.000 0.428 10 L N 1.821 123.015 121.223 -0.048 0.000 2.376 10 L HA 0.530 4.870 4.340 0.000 0.000 0.258 10 L C 0.159 177.025 176.870 -0.005 0.000 1.013 10 L CA -0.597 54.238 54.840 -0.008 0.000 0.822 10 L CB 1.515 43.592 42.059 0.029 0.000 1.388 10 L HN 0.582 nan 8.230 nan 0.000 0.413 11 N N 3.788 122.475 118.700 -0.021 0.000 2.394 11 N HA -0.020 4.720 4.740 0.000 0.000 0.282 11 N C -1.738 173.765 175.510 -0.012 0.000 1.351 11 N CA -0.651 52.388 53.050 -0.018 0.000 0.936 11 N CB 0.644 39.116 38.487 -0.024 0.000 1.274 11 N HN 0.355 nan 8.380 nan 0.000 0.489 12 P HA -0.041 nan 4.420 nan 0.000 0.261 12 P C -0.783 176.525 177.300 0.014 0.000 1.297 12 P CA 0.581 63.711 63.100 0.050 0.000 0.757 12 P CB -0.053 31.698 31.700 0.085 0.000 1.149 13 N N -0.142 118.550 118.700 -0.012 0.000 2.610 13 N HA 0.287 5.027 4.740 0.000 0.000 0.307 13 N C -0.769 174.720 175.510 -0.035 0.000 1.813 13 N CA -0.088 52.952 53.050 -0.017 0.000 0.901 13 N CB 0.428 38.911 38.487 -0.007 0.000 1.354 13 N HN 0.080 nan 8.380 nan 0.000 0.491 14 L N 1.014 122.198 121.223 -0.064 0.000 2.404 14 L HA 0.395 4.735 4.340 0.000 0.000 0.272 14 L C -0.585 176.227 176.870 -0.096 0.000 0.980 14 L CA -1.241 53.554 54.840 -0.076 0.000 0.836 14 L CB 1.527 43.534 42.059 -0.087 0.000 1.238 14 L HN 0.226 nan 8.230 nan 0.000 0.408 15 D N 1.864 122.225 120.400 -0.065 0.000 2.406 15 D HA -0.097 4.543 4.640 0.000 0.000 0.234 15 D C 1.154 177.409 176.300 -0.075 0.000 1.196 15 D CA -0.400 53.564 54.000 -0.059 0.000 0.881 15 D CB 0.739 41.517 40.800 -0.036 0.000 1.205 15 D HN 0.518 nan 8.370 nan 0.000 0.453 16 Q N 1.192 120.952 119.800 -0.066 0.000 2.297 16 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 16 Q C 1.412 177.386 176.000 -0.042 0.000 0.981 16 Q CA 1.384 57.150 55.803 -0.062 0.000 0.876 16 Q CB -0.869 27.848 28.738 -0.036 0.000 0.921 16 Q HN 0.469 nan 8.270 nan 0.000 0.446 17 S N 1.538 117.218 115.700 -0.033 0.000 2.351 17 S HA -0.162 4.308 4.470 0.000 0.000 0.220 17 S C 1.950 176.535 174.600 -0.025 0.000 1.035 17 S CA 1.614 59.800 58.200 -0.023 0.000 1.031 17 S CB -0.148 63.041 63.200 -0.019 0.000 0.928 17 S HN 0.516 nan 8.310 nan 0.000 0.433 18 Q N 0.037 119.818 119.800 -0.033 0.000 2.302 18 Q HA 0.225 4.565 4.340 0.000 0.000 0.202 18 Q C 2.150 178.126 176.000 -0.041 0.000 0.936 18 Q CA 0.194 55.978 55.803 -0.032 0.000 0.886 18 Q CB -0.116 28.604 28.738 -0.031 0.000 0.986 18 Q HN 0.436 nan 8.270 nan 0.000 0.487 19 L N 0.338 121.522 121.223 -0.066 0.000 2.265 19 L HA -0.122 4.218 4.340 0.000 0.000 0.215 19 L C 2.089 178.932 176.870 -0.044 0.000 1.117 19 L CA 0.825 55.611 54.840 -0.090 0.000 0.782 19 L CB -0.140 41.810 42.059 -0.181 0.000 0.914 19 L HN 0.158 nan 8.230 nan 0.000 0.441 20 A N -0.402 122.402 122.820 -0.028 0.000 1.929 20 A HA -0.114 4.206 4.320 0.000 0.000 0.216 20 A C 2.029 179.616 177.584 0.005 0.000 1.176 20 A CA 0.923 52.958 52.037 -0.003 0.000 0.628 20 A CB -0.401 18.597 19.000 -0.004 0.000 0.816 20 A HN 0.346 nan 8.150 nan 0.000 0.444 21 L N 0.143 121.364 121.223 -0.004 0.000 1.955 21 L HA -0.163 4.177 4.340 0.000 0.000 0.213 21 L C 2.650 179.524 176.870 0.007 0.000 1.072 21 L CA 1.947 56.787 54.840 0.000 0.000 0.755 21 L CB -1.718 40.337 42.059 -0.006 0.000 0.888 21 L HN 0.411 nan 8.230 nan 0.000 0.432 22 E N 0.114 120.313 120.200 -0.000 0.000 2.049 22 E HA -0.276 4.074 4.350 0.000 0.000 0.198 22 E C 2.102 178.718 176.600 0.028 0.000 1.007 22 E CA 1.218 57.621 56.400 0.005 0.000 0.809 22 E CB -0.304 29.393 29.700 -0.007 0.000 0.749 22 E HN 0.390 nan 8.360 nan 0.000 0.450 23 K N 0.766 121.192 120.400 0.043 0.000 2.211 23 K HA -0.184 4.136 4.320 0.000 0.000 0.204 23 K C 2.098 178.751 176.600 0.089 0.000 1.047 23 K CA 1.274 57.617 56.287 0.093 0.000 0.935 23 K CB 0.101 32.662 32.500 0.102 0.000 0.728 23 K HN 0.011 nan 8.250 nan 0.000 0.452 24 E N 0.913 121.145 120.200 0.054 0.000 2.076 24 E HA -0.152 4.198 4.350 0.000 0.000 0.190 24 E C 1.945 178.572 176.600 0.045 0.000 0.979 24 E CA 0.638 57.067 56.400 0.048 0.000 0.807 24 E CB 0.058 29.776 29.700 0.030 0.000 0.761 24 E HN 0.227 nan 8.360 nan 0.000 0.454 25 I N 1.916 122.505 120.570 0.033 0.000 2.151 25 I HA -0.318 3.852 4.170 0.000 0.000 0.243 25 I C 2.655 178.791 176.117 0.031 0.000 1.080 25 I CA 1.118 62.434 61.300 0.026 0.000 1.339 25 I CB -1.103 36.905 38.000 0.014 0.000 1.039 25 I HN 0.177 nan 8.210 nan 0.000 0.409 26 I N 0.342 120.927 120.570 0.026 0.000 2.127 26 I HA -0.346 3.824 4.170 0.000 0.000 0.241 26 I C 2.722 178.867 176.117 0.048 0.000 1.075 26 I CA 1.287 62.589 61.300 0.004 0.000 1.334 26 I CB -0.644 37.338 38.000 -0.029 0.000 1.040 26 I HN 0.291 nan 8.210 nan 0.000 0.405 27 Q N 0.950 120.807 119.800 0.095 0.000 2.029 27 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 27 Q C 2.285 178.331 176.000 0.077 0.000 0.999 27 Q CA 1.857 57.724 55.803 0.107 0.000 0.857 27 Q CB -0.764 28.031 28.738 0.094 0.000 0.926 27 Q HN 0.518 nan 8.270 nan 0.000 0.415 28 R N 0.322 120.858 120.500 0.060 0.000 2.096 28 R HA -0.168 4.172 4.340 0.000 0.000 0.240 28 R C 2.349 178.692 176.300 0.072 0.000 1.139 28 R CA 1.395 57.525 56.100 0.051 0.000 0.952 28 R CB -0.580 29.743 30.300 0.037 0.000 0.854 28 R HN 0.336 nan 8.270 nan 0.000 0.436 29 A N 1.634 124.508 122.820 0.089 0.000 1.848 29 A HA -0.224 4.096 4.320 0.000 0.000 0.217 29 A C 2.200 179.916 177.584 0.220 0.000 1.220 29 A CA 1.865 53.997 52.037 0.158 0.000 0.645 29 A CB -1.052 18.001 19.000 0.090 0.000 0.842 29 A HN 0.268 nan 8.150 nan 0.000 0.451 30 L N -0.928 120.369 121.223 0.124 0.000 2.051 30 L HA -0.277 4.063 4.340 0.000 0.000 0.214 30 L C 2.700 179.654 176.870 0.140 0.000 1.076 30 L CA 2.053 56.965 54.840 0.119 0.000 0.758 30 L CB -1.083 41.024 42.059 0.079 0.000 0.890 30 L HN 0.527 nan 8.230 nan 0.000 0.433 31 E N 1.421 121.683 120.200 0.103 0.000 2.031 31 E HA -0.222 4.128 4.350 0.000 0.000 0.193 31 E C 1.823 178.452 176.600 0.049 0.000 0.994 31 E CA 1.758 58.199 56.400 0.068 0.000 0.800 31 E CB -0.292 29.436 29.700 0.046 0.000 0.752 31 E HN 0.627 nan 8.360 nan 0.000 0.447 32 N N -0.829 117.891 118.700 0.032 0.000 2.137 32 N HA -0.210 4.530 4.740 0.000 0.000 0.190 32 N C 1.009 176.391 175.510 -0.214 0.000 1.017 32 N CA 1.071 54.062 53.050 -0.098 0.000 0.859 32 N CB -0.223 38.175 38.487 -0.150 0.000 1.002 32 N HN 0.221 nan 8.380 nan 0.000 0.428 33 Y N 0.251 120.551 120.300 0.000 0.000 2.495 33 Y HA 0.246 4.796 4.550 0.000 0.000 0.293 33 Y C 1.203 177.109 175.900 0.011 0.000 1.186 33 Y CA -0.367 57.733 58.100 0.001 0.000 1.266 33 Y CB 0.199 38.654 38.460 -0.009 0.000 1.101 33 Y HN -0.016 nan 8.280 nan 0.000 0.517 34 G N 1.274 110.129 108.800 0.091 0.000 2.367 34 G HA2 -0.070 3.890 3.960 0.000 0.000 0.295 34 G HA3 -0.070 3.890 3.960 0.000 0.000 0.295 34 G C -0.080 174.876 174.900 0.093 0.000 1.019 34 G CA 0.258 45.401 45.100 0.072 0.000 1.224 34 G HN 0.653 nan 8.290 nan 0.000 0.510 35 A N 1.654 124.532 122.820 0.096 0.000 2.709 35 A HA 0.716 5.036 4.320 0.000 0.000 0.332 35 A C 0.609 178.234 177.584 0.069 0.000 1.241 35 A CA -0.328 51.764 52.037 0.093 0.000 0.782 35 A CB 0.468 19.530 19.000 0.104 0.000 1.109 35 A HN 0.741 nan 8.150 nan 0.000 0.472 36 R N 2.086 122.617 120.500 0.051 0.000 2.522 36 R HA 0.314 4.654 4.340 0.000 0.000 0.284 36 R C -0.394 175.921 176.300 0.025 0.000 1.032 36 R CA 0.158 56.278 56.100 0.033 0.000 1.049 36 R CB 0.355 30.667 30.300 0.020 0.000 0.956 36 R HN 0.417 nan 8.270 nan 0.000 0.422 37 V N 4.092 124.016 119.914 0.016 0.000 3.036 37 V HA 0.166 4.286 4.120 0.000 0.000 0.308 37 V C 0.731 176.799 176.094 -0.044 0.000 1.070 37 V CA -0.132 62.164 62.300 -0.008 0.000 1.056 37 V CB 1.645 33.464 31.823 -0.007 0.000 1.084 37 V HN 0.922 nan 8.190 nan 0.000 0.471 38 E N 0.550 120.696 120.200 -0.090 0.000 3.788 38 E HA 0.317 4.667 4.350 0.000 0.000 0.252 38 E C -0.170 176.345 176.600 -0.142 0.000 1.028 38 E CA -0.836 55.507 56.400 -0.094 0.000 0.965 38 E CB 0.272 29.923 29.700 -0.081 0.000 2.914 38 E HN 0.439 nan 8.360 nan 0.000 0.544 39 K N 0.953 121.236 120.400 -0.194 0.000 2.284 39 K HA 0.233 4.553 4.320 0.000 0.000 0.243 39 K C 0.152 176.542 176.600 -0.350 0.000 1.075 39 K CA 0.082 56.240 56.287 -0.215 0.000 0.868 39 K CB 0.703 33.086 32.500 -0.194 0.000 1.157 39 K HN 0.219 nan 8.250 nan 0.000 0.512 40 V N 0.983 120.710 119.914 -0.312 0.000 5.731 40 V HA -0.047 4.073 4.120 0.000 0.000 0.592 40 V C -1.351 174.663 176.094 -0.134 0.000 1.740 40 V CA -0.292 61.781 62.300 -0.378 0.000 3.141 40 V CB -0.340 31.205 31.823 -0.464 0.000 0.151 40 V HN 0.700 nan 8.190 nan 0.000 0.529 41 E N 2.034 122.323 120.200 0.149 0.000 2.168 41 E HA 0.021 4.371 4.350 0.000 0.000 0.254 41 E C 0.410 177.114 176.600 0.172 0.000 1.228 41 E CA 0.172 56.701 56.400 0.215 0.000 0.956 41 E CB 0.609 30.523 29.700 0.357 0.000 1.031 41 E HN 0.681 nan 8.360 nan 0.000 0.441 42 E N 4.284 124.522 120.200 0.064 0.000 2.148 42 E HA -0.037 4.313 4.350 0.000 0.000 0.308 42 E C 0.252 176.838 176.600 -0.022 0.000 1.278 42 E CA -0.412 56.019 56.400 0.052 0.000 1.368 42 E CB -0.023 29.708 29.700 0.052 0.000 1.229 42 E HN 0.453 nan 8.360 nan 0.000 0.494 43 L N 2.280 123.501 121.223 -0.003 0.000 2.683 43 L HA -0.166 4.174 4.340 0.000 0.000 0.236 43 L C 1.375 178.132 176.870 -0.188 0.000 1.179 43 L CA 1.688 56.483 54.840 -0.074 0.000 0.822 43 L CB -1.782 40.233 42.059 -0.074 0.000 0.952 43 L HN 0.697 nan 8.230 nan 0.000 0.455 44 G N -0.716 107.830 108.800 -0.424 0.000 2.598 44 G HA2 -0.357 3.603 3.960 0.000 0.000 0.269 44 G HA3 -0.357 3.603 3.960 0.000 0.000 0.269 44 G C -0.046 174.480 174.900 -0.624 0.000 1.289 44 G CA 0.071 44.693 45.100 -0.797 0.000 0.926 44 G HN 0.354 nan 8.290 nan 0.000 0.567 45 L N 0.979 122.143 121.223 -0.099 0.000 2.325 45 L HA 0.642 4.982 4.340 0.000 0.000 0.284 45 L C 0.764 177.702 176.870 0.114 0.000 1.089 45 L CA -0.617 54.338 54.840 0.193 0.000 0.836 45 L CB -0.007 42.256 42.059 0.340 0.000 1.184 45 L HN 0.621 nan 8.230 nan 0.000 0.444 46 R N 4.245 124.841 120.500 0.160 0.000 2.832 46 R HA 0.484 4.824 4.340 0.000 0.000 0.271 46 R C -0.749 175.612 176.300 0.101 0.000 0.996 46 R CA -0.979 55.157 56.100 0.059 0.000 0.977 46 R CB 1.711 31.932 30.300 -0.132 0.000 1.168 46 R HN 0.564 nan 8.270 nan 0.000 0.482 47 R N 2.485 123.004 120.500 0.031 0.000 2.234 47 R HA 0.225 4.565 4.340 0.000 0.000 0.324 47 R C -0.474 175.834 176.300 0.014 0.000 1.054 47 R CA -0.254 55.864 56.100 0.029 0.000 0.912 47 R CB 0.347 30.653 30.300 0.010 0.000 1.030 47 R HN 0.472 nan 8.270 nan 0.000 0.455 48 L N 3.447 124.681 121.223 0.018 0.000 2.456 48 L HA 0.270 4.610 4.340 0.000 0.000 0.257 48 L C 1.446 178.274 176.870 -0.069 0.000 1.162 48 L CA -0.253 54.564 54.840 -0.038 0.000 0.808 48 L CB 1.024 43.022 42.059 -0.102 0.000 1.136 48 L HN 0.792 nan 8.230 nan 0.000 0.466 49 A N 1.501 124.254 122.820 -0.111 0.000 1.832 49 A HA -0.043 4.277 4.320 0.000 0.000 0.214 49 A C 0.408 178.008 177.584 0.027 0.000 1.204 49 A CA 1.017 53.044 52.037 -0.017 0.000 0.606 49 A CB -0.473 18.566 19.000 0.065 0.000 0.849 49 A HN 0.665 nan 8.150 nan 0.000 0.445 50 Y N -0.419 119.904 120.300 0.038 0.000 2.341 50 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 50 Y C -2.687 173.232 175.900 0.032 0.000 1.014 50 Y CA -4.189 53.929 58.100 0.030 0.000 1.111 50 Y CB -0.016 38.459 38.460 0.024 0.000 1.194 50 Y HN 0.060 nan 8.280 nan 0.000 0.462 51 P HA -0.007 nan 4.420 nan 0.000 0.258 51 P C -0.494 176.864 177.300 0.098 0.000 1.172 51 P CA 0.707 63.843 63.100 0.061 0.000 0.762 51 P CB 0.886 32.629 31.700 0.071 0.000 0.764 52 I N 2.855 123.431 120.570 0.010 0.000 2.371 52 I HA 0.308 4.478 4.170 0.000 0.000 0.282 52 I C 0.654 176.785 176.117 0.023 0.000 1.031 52 I CA -0.434 60.890 61.300 0.039 0.000 1.180 52 I CB 0.807 38.783 38.000 -0.040 0.000 1.336 52 I HN 0.556 nan 8.210 nan 0.000 0.467 53 A N 5.797 128.642 122.820 0.042 0.000 3.095 53 A HA -0.175 4.145 4.320 0.000 0.000 0.248 53 A C 0.902 178.499 177.584 0.021 0.000 1.369 53 A CA 0.593 52.645 52.037 0.024 0.000 0.843 53 A CB -1.448 17.557 19.000 0.007 0.000 1.064 53 A HN 0.758 nan 8.150 nan 0.000 0.636 54 K N -1.226 119.193 120.400 0.031 0.000 3.230 54 K HA -0.159 4.161 4.320 0.000 0.000 0.285 54 K C -0.779 175.832 176.600 0.019 0.000 1.196 54 K CA 1.470 57.773 56.287 0.026 0.000 0.838 54 K CB -2.141 30.371 32.500 0.020 0.000 1.262 54 K HN 0.900 nan 8.250 nan 0.000 0.492 55 D N 0.103 120.512 120.400 0.015 0.000 2.575 55 D HA 0.195 4.835 4.640 0.000 0.000 0.250 55 D C -1.982 174.320 176.300 0.004 0.000 1.279 55 D CA -1.493 52.513 54.000 0.010 0.000 0.925 55 D CB 1.980 42.783 40.800 0.006 0.000 1.261 55 D HN -0.267 nan 8.370 nan 0.000 0.567 56 P HA -0.085 nan 4.420 nan 0.000 0.231 56 P C -0.097 177.210 177.300 0.012 0.000 1.158 56 P CA 1.136 64.240 63.100 0.006 0.000 0.763 56 P CB 0.517 32.225 31.700 0.014 0.000 0.805 57 Q N -1.328 118.488 119.800 0.026 0.000 2.416 57 Q HA 0.700 5.040 4.340 0.000 0.000 0.279 57 Q C -0.171 175.869 176.000 0.067 0.000 1.101 57 Q CA -0.969 54.871 55.803 0.061 0.000 0.830 57 Q CB 2.392 31.172 28.738 0.070 0.000 1.402 57 Q HN -0.060 nan 8.270 nan 0.000 0.445 58 G N 0.186 109.068 108.800 0.137 0.000 2.759 58 G HA2 0.355 4.315 3.960 0.000 0.000 0.297 58 G HA3 0.355 4.315 3.960 0.000 0.000 0.297 58 G C -2.369 172.638 174.900 0.178 0.000 1.434 58 G CA -0.450 44.690 45.100 0.066 0.000 0.980 58 G HN 0.449 nan 8.290 nan 0.000 0.531 59 Y N 2.233 122.507 120.300 -0.043 0.000 2.518 59 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 59 Y C -0.469 175.436 175.900 0.008 0.000 0.982 59 Y CA -1.005 57.134 58.100 0.065 0.000 1.234 59 Y CB 0.120 38.603 38.460 0.038 0.000 1.114 59 Y HN 0.340 nan 8.280 nan 0.000 0.515 60 F N 5.078 124.932 119.950 -0.160 0.000 2.382 60 F HA 0.434 4.961 4.527 0.000 0.000 0.331 60 F C -0.670 175.112 175.800 -0.029 0.000 1.121 60 F CA -0.630 57.337 58.000 -0.054 0.000 1.183 60 F CB 0.682 39.653 39.000 -0.049 0.000 1.207 60 F HN 0.204 nan 8.300 nan 0.000 0.555 61 L N 2.806 124.209 121.223 0.301 0.000 2.563 61 L HA 0.182 4.522 4.340 0.000 0.000 0.259 61 L C -1.182 176.029 176.870 0.567 0.000 1.034 61 L CA -0.241 54.839 54.840 0.400 0.000 0.899 61 L CB 0.601 42.965 42.059 0.509 0.000 1.159 61 L HN 0.593 nan 8.230 nan 0.000 0.456 62 W N 3.680 125.154 121.300 0.291 0.000 2.218 62 W HA 0.369 5.029 4.660 0.000 0.000 0.326 62 W C -0.859 175.907 176.519 0.412 0.000 1.276 62 W CA -0.282 57.238 57.345 0.292 0.000 1.210 62 W CB 0.425 29.972 29.460 0.146 0.000 1.143 62 W HN 0.395 nan 8.180 nan 0.000 0.563 63 Y N 5.411 125.326 120.300 -0.641 0.000 2.592 63 Y HA 0.069 4.619 4.550 0.000 0.000 0.354 63 Y C 0.163 175.566 175.900 -0.828 0.000 1.063 63 Y CA -1.329 56.395 58.100 -0.626 0.000 1.205 63 Y CB 0.576 38.890 38.460 -0.244 0.000 1.106 63 Y HN 0.332 nan 8.280 nan 0.000 0.649 64 Q N 3.082 122.117 119.800 -1.275 0.000 2.275 64 Q HA 0.254 4.594 4.340 0.000 0.000 0.293 64 Q C -0.902 174.929 176.000 -0.281 0.000 1.129 64 Q CA 0.180 55.552 55.803 -0.719 0.000 0.971 64 Q CB 0.243 28.562 28.738 -0.697 0.000 1.098 64 Q HN 0.447 nan 8.270 nan 0.000 0.386 65 V N 0.745 120.599 119.914 -0.100 0.000 3.078 65 V HA 0.722 4.842 4.120 0.000 0.000 0.311 65 V C -0.790 175.321 176.094 0.029 0.000 1.138 65 V CA -1.093 61.199 62.300 -0.014 0.000 1.007 65 V CB 2.058 33.907 31.823 0.042 0.000 1.045 65 V HN 0.844 nan 8.190 nan 0.000 0.432 66 E N 2.988 123.205 120.200 0.029 0.000 2.249 66 E HA 0.899 5.250 4.350 0.000 0.000 0.263 66 E C -0.671 175.978 176.600 0.082 0.000 0.950 66 E CA -0.773 55.641 56.400 0.023 0.000 0.827 66 E CB 2.177 31.874 29.700 -0.004 0.000 1.220 66 E HN 1.080 nan 8.360 nan 0.000 0.411 67 M N 0.210 119.869 119.600 0.098 0.000 3.306 67 M HA 0.333 4.813 4.480 0.000 0.000 0.270 67 M C -3.017 173.379 176.300 0.160 0.000 0.870 67 M CA -1.274 54.108 55.300 0.137 0.000 0.838 67 M CB 1.645 34.353 32.600 0.180 0.000 1.575 67 M HN 0.160 nan 8.290 nan 0.000 0.573 68 P HA 0.216 nan 4.420 nan 0.000 0.292 68 P C -0.195 177.218 177.300 0.190 0.000 1.287 68 P CA -0.026 63.156 63.100 0.137 0.000 0.800 68 P CB 1.127 32.885 31.700 0.095 0.000 0.945 69 E N 5.462 125.794 120.200 0.220 0.000 1.927 69 E HA -0.303 4.047 4.350 0.000 0.000 0.221 69 E C 1.082 177.726 176.600 0.074 0.000 0.965 69 E CA 1.901 58.441 56.400 0.234 0.000 0.881 69 E CB -1.848 27.980 29.700 0.214 0.000 0.810 69 E HN 0.612 nan 8.360 nan 0.000 0.569 70 D N 1.596 122.030 120.400 0.057 0.000 4.269 70 D HA -0.348 4.292 4.640 0.000 0.000 0.343 70 D C 1.759 178.064 176.300 0.007 0.000 1.351 70 D CA 2.526 56.542 54.000 0.026 0.000 1.052 70 D CB -1.137 39.687 40.800 0.039 0.000 0.912 70 D HN 0.348 nan 8.370 nan 0.000 0.642 71 R N 0.463 120.990 120.500 0.046 0.000 2.397 71 R HA 0.031 4.371 4.340 0.000 0.000 0.213 71 R C 2.276 178.543 176.300 -0.054 0.000 1.102 71 R CA 0.522 56.670 56.100 0.079 0.000 1.040 71 R CB -0.275 30.153 30.300 0.214 0.000 0.844 71 R HN 0.350 nan 8.270 nan 0.000 0.478 72 V N 0.803 120.641 119.914 -0.126 0.000 2.358 72 V HA -0.233 3.887 4.120 0.000 0.000 0.246 72 V C 1.682 177.616 176.094 -0.266 0.000 1.047 72 V CA 1.748 63.884 62.300 -0.273 0.000 1.035 72 V CB -0.185 31.350 31.823 -0.479 0.000 0.658 72 V HN 0.369 nan 8.190 nan 0.000 0.452 73 N N 0.581 119.168 118.700 -0.187 0.000 2.025 73 N HA -0.180 4.560 4.740 0.000 0.000 0.194 73 N C 1.573 176.980 175.510 -0.172 0.000 1.044 73 N CA 2.100 55.059 53.050 -0.152 0.000 0.851 73 N CB -0.604 37.828 38.487 -0.091 0.000 1.036 73 N HN 0.607 nan 8.380 nan 0.000 0.422 74 D N 1.356 121.665 120.400 -0.151 0.000 2.127 74 D HA -0.189 4.451 4.640 0.000 0.000 0.190 74 D C 2.149 178.193 176.300 -0.426 0.000 1.000 74 D CA 0.808 54.713 54.000 -0.158 0.000 0.839 74 D CB -0.523 40.296 40.800 0.032 0.000 0.955 74 D HN 0.109 nan 8.370 nan 0.000 0.446 75 L N 1.520 122.248 121.223 -0.826 0.000 1.976 75 L HA -0.263 4.077 4.340 0.000 0.000 0.223 75 L C 2.373 178.951 176.870 -0.486 0.000 1.081 75 L CA 2.686 56.891 54.840 -1.058 0.000 0.784 75 L CB -1.061 40.519 42.059 -0.798 0.000 0.896 75 L HN 0.047 nan 8.230 nan 0.000 0.438 76 A N -0.556 122.061 122.820 -0.338 0.000 1.971 76 A HA -0.337 3.983 4.320 0.000 0.000 0.222 76 A C 2.548 180.029 177.584 -0.171 0.000 1.182 76 A CA 2.336 54.241 52.037 -0.220 0.000 0.649 76 A CB -0.828 18.063 19.000 -0.182 0.000 0.818 76 A HN 0.644 nan 8.150 nan 0.000 0.458 77 R N -0.502 119.896 120.500 -0.171 0.000 2.061 77 R HA -0.189 4.151 4.340 0.000 0.000 0.230 77 R C 2.207 178.451 176.300 -0.094 0.000 1.140 77 R CA 1.885 57.920 56.100 -0.109 0.000 0.940 77 R CB -0.402 29.847 30.300 -0.085 0.000 0.839 77 R HN 0.509 nan 8.270 nan 0.000 0.429 78 E N 0.826 120.959 120.200 -0.112 0.000 2.086 78 E HA -0.216 4.134 4.350 0.000 0.000 0.200 78 E C 2.070 178.635 176.600 -0.059 0.000 1.012 78 E CA 1.972 58.343 56.400 -0.048 0.000 0.812 78 E CB -0.407 29.291 29.700 -0.003 0.000 0.743 78 E HN 0.450 nan 8.360 nan 0.000 0.453 79 L N -0.324 120.833 121.223 -0.110 0.000 2.042 79 L HA -0.144 4.196 4.340 0.000 0.000 0.210 79 L C 2.841 179.665 176.870 -0.078 0.000 1.076 79 L CA 1.665 56.445 54.840 -0.100 0.000 0.749 79 L CB -0.455 41.517 42.059 -0.145 0.000 0.893 79 L HN 0.117 nan 8.230 nan 0.000 0.432 80 R N 0.332 120.785 120.500 -0.078 0.000 2.316 80 R HA -0.045 4.295 4.340 0.000 0.000 0.202 80 R C 2.056 178.331 176.300 -0.042 0.000 1.029 80 R CA 0.303 56.368 56.100 -0.059 0.000 1.018 80 R CB -0.079 30.186 30.300 -0.058 0.000 0.888 80 R HN 0.355 nan 8.270 nan 0.000 0.471 81 I N 0.788 121.336 120.570 -0.036 0.000 2.045 81 I HA -0.270 3.900 4.170 0.000 0.000 0.233 81 I C 0.662 176.767 176.117 -0.020 0.000 1.048 81 I CA 0.819 62.105 61.300 -0.023 0.000 1.313 81 I CB -0.430 37.562 38.000 -0.013 0.000 1.043 81 I HN 0.061 nan 8.210 nan 0.000 0.393 82 R N 2.486 122.974 120.500 -0.019 0.000 2.478 82 R HA -0.167 4.173 4.340 0.000 0.000 0.277 82 R C 0.490 176.779 176.300 -0.019 0.000 0.913 82 R CA 0.507 56.597 56.100 -0.017 0.000 1.125 82 R CB -0.545 29.744 30.300 -0.018 0.000 0.863 82 R HN 0.379 nan 8.270 nan 0.000 0.426 83 D N 1.407 121.798 120.400 -0.015 0.000 2.310 83 D HA -0.091 4.549 4.640 0.000 0.000 0.212 83 D C 0.900 177.189 176.300 -0.018 0.000 0.965 83 D CA 0.968 54.959 54.000 -0.015 0.000 0.879 83 D CB 0.139 40.932 40.800 -0.011 0.000 0.921 83 D HN 0.434 nan 8.370 nan 0.000 0.510 84 N N -0.064 118.624 118.700 -0.020 0.000 2.353 84 N HA 0.007 4.747 4.740 0.000 0.000 0.185 84 N C -0.174 175.320 175.510 -0.028 0.000 1.098 84 N CA 0.086 53.122 53.050 -0.023 0.000 0.872 84 N CB 1.280 39.753 38.487 -0.025 0.000 0.970 84 N HN 0.027 nan 8.380 nan 0.000 0.467 85 V N 2.522 122.418 119.914 -0.030 0.000 2.372 85 V HA 0.173 4.293 4.120 0.000 0.000 0.261 85 V C 0.809 176.877 176.094 -0.043 0.000 1.055 85 V CA -0.064 62.212 62.300 -0.040 0.000 0.930 85 V CB 0.355 32.153 31.823 -0.042 0.000 1.031 85 V HN 0.049 nan 8.190 nan 0.000 0.479 86 R N 4.002 124.469 120.500 -0.054 0.000 3.039 86 R HA 0.608 4.948 4.340 0.000 0.000 0.336 86 R C -0.158 176.107 176.300 -0.057 0.000 1.258 86 R CA -0.560 55.510 56.100 -0.050 0.000 1.125 86 R CB 0.293 30.563 30.300 -0.050 0.000 1.427 86 R HN 0.534 nan 8.270 nan 0.000 0.588 87 R N -1.175 119.290 120.500 -0.057 0.000 5.364 87 R HA -0.024 4.316 4.340 0.000 0.000 0.246 87 R C -1.512 174.754 176.300 -0.057 0.000 0.927 87 R CA -0.127 55.944 56.100 -0.048 0.000 1.276 87 R CB 0.164 30.433 30.300 -0.052 0.000 1.275 87 R HN -0.016 nan 8.270 nan 0.000 0.685 88 V N 3.446 123.335 119.914 -0.043 0.000 3.187 88 V HA 0.230 4.351 4.120 0.000 0.000 0.402 88 V C 0.607 176.683 176.094 -0.031 0.000 1.457 88 V CA -0.269 61.999 62.300 -0.053 0.000 1.409 88 V CB 0.841 32.617 31.823 -0.079 0.000 1.218 88 V HN 0.769 nan 8.190 nan 0.000 0.595 89 M N 2.170 121.771 119.600 0.002 0.000 2.882 89 M HA 0.043 4.523 4.480 0.000 0.000 0.389 89 M C -0.536 175.786 176.300 0.035 0.000 1.812 89 M CA 0.962 56.276 55.300 0.023 0.000 1.236 89 M CB 0.056 32.689 32.600 0.055 0.000 2.103 89 M HN 0.201 nan 8.290 nan 0.000 0.475 90 V N 5.874 125.788 119.914 0.001 0.000 2.785 90 V HA 0.543 4.663 4.120 0.000 0.000 0.300 90 V C 0.093 176.216 176.094 0.048 0.000 1.062 90 V CA -0.524 61.779 62.300 0.006 0.000 1.029 90 V CB 1.802 33.572 31.823 -0.087 0.000 1.024 90 V HN 0.664 nan 8.190 nan 0.000 0.477 91 V N 2.693 122.680 119.914 0.122 0.000 3.114 91 V HA 0.429 4.549 4.120 0.000 0.000 0.308 91 V C -0.413 175.863 176.094 0.302 0.000 1.168 91 V CA -1.199 61.201 62.300 0.166 0.000 1.015 91 V CB 2.272 34.191 31.823 0.159 0.000 1.050 91 V HN 0.823 nan 8.190 nan 0.000 0.433 92 K N 1.222 121.797 120.400 0.292 0.000 2.234 92 K HA 0.485 4.805 4.320 0.000 0.000 0.282 92 K C -0.089 176.605 176.600 0.156 0.000 1.039 92 K CA -0.181 56.303 56.287 0.328 0.000 0.928 92 K CB 1.047 33.698 32.500 0.251 0.000 1.039 92 K HN 0.771 nan 8.250 nan 0.000 0.470 93 S N 3.113 118.859 115.700 0.078 0.000 2.549 93 S HA 0.094 4.564 4.470 0.000 0.000 0.279 93 S C -0.623 174.007 174.600 0.049 0.000 1.321 93 S CA -0.365 57.883 58.200 0.080 0.000 1.054 93 S CB 0.821 64.057 63.200 0.061 0.000 0.899 93 S HN 0.512 nan 8.310 nan 0.000 0.497 94 Q N 1.462 121.302 119.800 0.068 0.000 2.347 94 Q HA 0.246 4.586 4.340 0.000 0.000 0.271 94 Q C -1.139 174.901 176.000 0.066 0.000 1.064 94 Q CA -0.687 55.149 55.803 0.054 0.000 0.800 94 Q CB 2.073 30.840 28.738 0.048 0.000 1.304 94 Q HN 0.599 nan 8.270 nan 0.000 0.438 95 E N 3.079 123.317 120.200 0.063 0.000 2.383 95 E HA 0.070 4.420 4.350 0.000 0.000 0.257 95 E C -2.211 174.444 176.600 0.092 0.000 1.079 95 E CA -1.256 55.185 56.400 0.069 0.000 0.934 95 E CB -0.398 29.339 29.700 0.062 0.000 0.978 95 E HN 0.197 nan 8.360 nan 0.000 0.462 96 P HA -0.184 nan 4.420 nan 0.000 0.255 96 P C -0.999 176.375 177.300 0.125 0.000 1.141 96 P CA 0.557 63.706 63.100 0.082 0.000 0.767 96 P CB 0.079 31.800 31.700 0.035 0.000 0.726 97 F N 4.584 124.530 119.950 -0.007 0.000 2.396 97 F HA 0.383 4.910 4.527 0.000 0.000 0.343 97 F C -0.231 175.563 175.800 -0.010 0.000 1.104 97 F CA -0.409 57.587 58.000 -0.006 0.000 1.161 97 F CB 0.512 39.510 39.000 -0.004 0.000 1.146 97 F HN 0.107 nan 8.300 nan 0.000 0.522 98 L N 5.595 126.509 121.223 -0.516 0.000 2.329 98 L HA 0.739 5.079 4.340 0.000 0.000 0.279 98 L C -0.396 176.226 176.870 -0.412 0.000 1.014 98 L CA -0.898 53.734 54.840 -0.347 0.000 0.814 98 L CB 1.651 43.571 42.059 -0.231 0.000 1.257 98 L HN 0.773 nan 8.230 nan 0.000 0.424 99 A N 1.848 124.558 122.820 -0.185 0.000 2.330 99 A HA 0.503 4.823 4.320 0.000 0.000 0.329 99 A C 0.230 177.763 177.584 -0.085 0.000 1.135 99 A CA -0.530 51.438 52.037 -0.115 0.000 0.817 99 A CB 0.712 19.700 19.000 -0.021 0.000 1.269 99 A HN 0.952 nan 8.150 nan 0.000 0.469 100 N N -1.495 117.167 118.700 -0.064 0.000 2.725 100 N HA -0.203 4.537 4.740 0.000 0.000 0.249 100 N C 0.032 175.506 175.510 -0.061 0.000 1.103 100 N CA 0.411 53.432 53.050 -0.049 0.000 0.707 100 N CB -0.950 37.515 38.487 -0.035 0.000 1.043 100 N HN 1.140 nan 8.380 nan 0.000 0.553 101 A N 0.000 122.769 122.820 -0.085 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 101 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486