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 3pyn_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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 R N 0.902 121.373 120.500 -0.048 0.000 2.697 2 R HA 0.195 4.535 4.340 0.000 0.000 0.265 2 R C 0.653 176.683 176.300 -0.449 0.000 1.009 2 R CA 0.249 56.202 56.100 -0.246 0.000 1.099 2 R CB 0.926 31.033 30.300 -0.322 0.000 0.965 2 R HN 0.375 nan 8.270 nan 0.000 0.428 3 R N 2.105 122.339 120.500 -0.442 0.000 2.357 3 R HA 0.184 4.524 4.340 0.000 0.000 0.296 3 R C -1.102 174.871 176.300 -0.545 0.000 1.052 3 R CA -0.079 55.818 56.100 -0.338 0.000 0.988 3 R CB 0.548 30.758 30.300 -0.149 0.000 1.025 3 R HN 0.484 nan 8.270 nan 0.000 0.469 4 Y N 0.830 121.130 120.300 0.000 0.000 2.605 4 Y HA 0.309 4.859 4.550 0.000 0.000 0.343 4 Y C -0.523 175.369 175.900 -0.013 0.000 1.036 4 Y CA -0.934 57.168 58.100 0.005 0.000 1.065 4 Y CB 2.345 40.797 38.460 -0.013 0.000 1.288 4 Y HN 0.505 nan 8.280 nan 0.000 0.481 5 E N 1.349 121.683 120.200 0.224 0.000 2.267 5 E HA 0.396 4.746 4.350 0.000 0.000 0.248 5 E C -1.550 175.136 176.600 0.144 0.000 0.899 5 E CA -0.517 55.971 56.400 0.146 0.000 0.764 5 E CB 1.874 31.856 29.700 0.470 0.000 1.227 5 E HN 0.249 nan 8.360 nan 0.000 0.421 6 V N 3.562 123.481 119.914 0.008 0.000 2.389 6 V HA 0.121 4.241 4.120 0.000 0.000 0.264 6 V C -0.160 176.046 176.094 0.186 0.000 1.049 6 V CA -0.679 61.660 62.300 0.064 0.000 0.932 6 V CB 0.292 32.103 31.823 -0.020 0.000 1.011 6 V HN 0.524 nan 8.190 nan 0.000 0.475 7 N N 5.476 124.322 118.700 0.243 0.000 2.434 7 N HA 0.601 5.341 4.740 0.000 0.000 0.272 7 N C -0.732 174.901 175.510 0.205 0.000 1.040 7 N CA -0.238 52.999 53.050 0.311 0.000 0.956 7 N CB 1.390 40.067 38.487 0.317 0.000 1.108 7 N HN 0.555 nan 8.380 nan 0.000 0.481 8 I N 1.728 122.433 120.570 0.224 0.000 2.466 8 I HA 0.351 4.521 4.170 0.000 0.000 0.289 8 I C -0.698 175.476 176.117 0.094 0.000 1.026 8 I CA -1.038 60.336 61.300 0.123 0.000 1.078 8 I CB 1.756 39.802 38.000 0.076 0.000 1.249 8 I HN 0.032 nan 8.210 nan 0.000 0.429 9 V N 7.116 127.021 119.914 -0.016 0.000 2.483 9 V HA 0.529 4.649 4.120 0.000 0.000 0.295 9 V C -0.096 175.939 176.094 -0.098 0.000 1.035 9 V CA -0.441 61.754 62.300 -0.174 0.000 0.896 9 V CB 1.985 33.617 31.823 -0.319 0.000 0.986 9 V HN 0.441 nan 8.190 nan 0.000 0.447 10 L N 2.385 123.565 121.223 -0.071 0.000 2.257 10 L HA 0.545 4.885 4.340 0.000 0.000 0.257 10 L C 0.198 177.051 176.870 -0.029 0.000 1.033 10 L CA -0.716 54.096 54.840 -0.046 0.000 0.835 10 L CB 1.229 43.240 42.059 -0.081 0.000 1.398 10 L HN 0.571 nan 8.230 nan 0.000 0.429 11 N N 2.129 120.807 118.700 -0.037 0.000 2.423 11 N HA 0.040 4.780 4.740 0.000 0.000 0.275 11 N C -1.891 173.635 175.510 0.028 0.000 1.283 11 N CA -1.169 51.872 53.050 -0.015 0.000 0.932 11 N CB 0.828 39.300 38.487 -0.024 0.000 1.185 11 N HN 0.267 nan 8.380 nan 0.000 0.483 12 P HA -0.138 nan 4.420 nan 0.000 0.213 12 P C -0.275 177.083 177.300 0.097 0.000 1.170 12 P CA 1.257 64.433 63.100 0.127 0.000 0.902 12 P CB 0.081 31.826 31.700 0.075 0.000 0.789 13 N N 0.997 119.727 118.700 0.051 0.000 2.819 13 N HA 0.195 4.935 4.740 0.000 0.000 0.284 13 N C -0.115 175.406 175.510 0.018 0.000 1.196 13 N CA 0.398 53.470 53.050 0.036 0.000 1.114 13 N CB -0.639 37.863 38.487 0.024 0.000 1.437 13 N HN 0.218 nan 8.380 nan 0.000 0.518 14 L N 1.253 122.486 121.223 0.016 0.000 2.513 14 L HA 0.247 4.587 4.340 0.000 0.000 0.261 14 L C -1.080 175.780 176.870 -0.017 0.000 0.945 14 L CA -1.029 53.802 54.840 -0.014 0.000 0.848 14 L CB 1.894 43.925 42.059 -0.048 0.000 1.334 14 L HN 0.209 nan 8.230 nan 0.000 0.407 15 D N 3.873 124.263 120.400 -0.017 0.000 2.399 15 D HA -0.028 4.612 4.640 0.000 0.000 0.241 15 D C 0.753 177.037 176.300 -0.027 0.000 1.133 15 D CA -0.322 53.671 54.000 -0.012 0.000 0.890 15 D CB 0.960 41.755 40.800 -0.008 0.000 1.201 15 D HN 0.576 nan 8.370 nan 0.000 0.432 16 Q N 1.618 121.411 119.800 -0.012 0.000 2.364 16 Q HA -0.134 4.207 4.340 0.000 0.000 0.209 16 Q C 1.238 177.226 176.000 -0.021 0.000 0.977 16 Q CA 0.876 56.669 55.803 -0.017 0.000 0.885 16 Q CB -0.760 27.985 28.738 0.011 0.000 0.941 16 Q HN 0.433 nan 8.270 nan 0.000 0.464 17 S N 1.863 117.553 115.700 -0.016 0.000 2.349 17 S HA -0.131 4.339 4.470 0.000 0.000 0.216 17 S C 1.931 176.516 174.600 -0.025 0.000 1.033 17 S CA 1.329 59.520 58.200 -0.015 0.000 1.021 17 S CB -0.144 63.050 63.200 -0.011 0.000 0.968 17 S HN 0.393 nan 8.310 nan 0.000 0.426 18 Q N 0.851 120.632 119.800 -0.031 0.000 2.167 18 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 18 Q C 2.268 178.233 176.000 -0.058 0.000 0.970 18 Q CA 0.624 56.403 55.803 -0.039 0.000 0.855 18 Q CB -0.726 27.990 28.738 -0.038 0.000 0.911 18 Q HN 0.494 nan 8.270 nan 0.000 0.438 19 L N 0.500 121.676 121.223 -0.078 0.000 2.042 19 L HA -0.201 4.139 4.340 0.000 0.000 0.210 19 L C 2.227 179.042 176.870 -0.093 0.000 1.076 19 L CA 1.559 56.322 54.840 -0.129 0.000 0.749 19 L CB -0.361 41.593 42.059 -0.175 0.000 0.893 19 L HN 0.174 nan 8.230 nan 0.000 0.432 20 A N -0.278 122.510 122.820 -0.053 0.000 1.902 20 A HA -0.179 4.141 4.320 0.000 0.000 0.217 20 A C 2.121 179.691 177.584 -0.023 0.000 1.181 20 A CA 1.482 53.504 52.037 -0.026 0.000 0.623 20 A CB -0.674 18.320 19.000 -0.011 0.000 0.818 20 A HN 0.419 nan 8.150 nan 0.000 0.443 21 L N 0.057 121.262 121.223 -0.029 0.000 1.970 21 L HA -0.182 4.158 4.340 0.000 0.000 0.212 21 L C 2.637 179.487 176.870 -0.032 0.000 1.071 21 L CA 2.006 56.830 54.840 -0.027 0.000 0.751 21 L CB -1.663 40.380 42.059 -0.028 0.000 0.889 21 L HN 0.457 nan 8.230 nan 0.000 0.432 22 E N 0.296 120.468 120.200 -0.047 0.000 2.097 22 E HA -0.244 4.106 4.350 0.000 0.000 0.196 22 E C 2.090 178.664 176.600 -0.043 0.000 1.000 22 E CA 1.176 57.544 56.400 -0.053 0.000 0.804 22 E CB -0.203 29.451 29.700 -0.078 0.000 0.740 22 E HN 0.521 nan 8.360 nan 0.000 0.454 23 K N 0.523 120.904 120.400 -0.031 0.000 2.097 23 K HA -0.143 4.177 4.320 0.000 0.000 0.206 23 K C 2.198 178.805 176.600 0.012 0.000 1.049 23 K CA 1.020 57.313 56.287 0.010 0.000 0.933 23 K CB -0.065 32.457 32.500 0.037 0.000 0.717 23 K HN 0.148 nan 8.250 nan 0.000 0.442 24 E N 0.743 120.942 120.200 -0.001 0.000 2.158 24 E HA -0.116 4.234 4.350 0.000 0.000 0.191 24 E C 1.869 178.458 176.600 -0.019 0.000 0.982 24 E CA 0.369 56.768 56.400 -0.002 0.000 0.823 24 E CB 0.254 29.952 29.700 -0.004 0.000 0.766 24 E HN 0.093 nan 8.360 nan 0.000 0.468 25 I N 1.349 121.902 120.570 -0.028 0.000 2.208 25 I HA -0.290 3.880 4.170 0.000 0.000 0.245 25 I C 2.292 178.380 176.117 -0.049 0.000 1.097 25 I CA 1.273 62.552 61.300 -0.035 0.000 1.363 25 I CB -0.935 37.043 38.000 -0.037 0.000 1.051 25 I HN 0.270 nan 8.210 nan 0.000 0.413 26 I N 0.395 120.923 120.570 -0.070 0.000 2.142 26 I HA -0.302 3.868 4.170 0.000 0.000 0.240 26 I C 2.692 178.739 176.117 -0.117 0.000 1.078 26 I CA 1.123 62.344 61.300 -0.132 0.000 1.343 26 I CB -0.486 37.381 38.000 -0.221 0.000 1.046 26 I HN 0.265 nan 8.210 nan 0.000 0.405 27 Q N 0.908 120.671 119.800 -0.062 0.000 2.096 27 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 27 Q C 2.280 178.267 176.000 -0.023 0.000 0.982 27 Q CA 1.653 57.444 55.803 -0.020 0.000 0.850 27 Q CB -0.582 28.169 28.738 0.022 0.000 0.901 27 Q HN 0.550 nan 8.270 nan 0.000 0.422 28 R N 0.407 120.891 120.500 -0.027 0.000 2.081 28 R HA -0.052 4.288 4.340 0.000 0.000 0.235 28 R C 2.361 178.639 176.300 -0.036 0.000 1.131 28 R CA 1.104 57.185 56.100 -0.032 0.000 0.960 28 R CB -0.459 29.820 30.300 -0.034 0.000 0.856 28 R HN 0.267 nan 8.270 nan 0.000 0.436 29 A N 1.697 124.502 122.820 -0.025 0.000 1.841 29 A HA -0.170 4.150 4.320 0.000 0.000 0.216 29 A C 2.233 179.861 177.584 0.075 0.000 1.199 29 A CA 1.347 53.398 52.037 0.023 0.000 0.621 29 A CB -0.798 18.211 19.000 0.014 0.000 0.835 29 A HN 0.174 nan 8.150 nan 0.000 0.445 30 L N -0.629 120.604 121.223 0.016 0.000 2.013 30 L HA -0.277 4.063 4.340 0.000 0.000 0.212 30 L C 2.711 179.609 176.870 0.047 0.000 1.073 30 L CA 2.145 57.002 54.840 0.027 0.000 0.753 30 L CB -0.766 41.273 42.059 -0.034 0.000 0.890 30 L HN 0.675 nan 8.230 nan 0.000 0.432 31 E N 0.919 121.124 120.200 0.009 0.000 2.077 31 E HA -0.245 4.105 4.350 0.000 0.000 0.193 31 E C 1.839 178.417 176.600 -0.037 0.000 0.989 31 E CA 1.609 58.005 56.400 -0.006 0.000 0.800 31 E CB -0.127 29.563 29.700 -0.017 0.000 0.746 31 E HN 0.577 nan 8.360 nan 0.000 0.452 32 N N -1.262 117.381 118.700 -0.094 0.000 2.348 32 N HA -0.167 4.573 4.740 0.000 0.000 0.185 32 N C 1.024 176.314 175.510 -0.365 0.000 1.019 32 N CA 1.016 53.918 53.050 -0.247 0.000 0.880 32 N CB -0.011 38.265 38.487 -0.353 0.000 0.965 32 N HN 0.310 nan 8.380 nan 0.000 0.437 33 Y N -1.256 119.026 120.300 -0.030 0.000 2.462 33 Y HA 0.260 4.810 4.550 0.000 0.000 0.253 33 Y C 1.650 177.540 175.900 -0.017 0.000 1.095 33 Y CA 0.104 58.188 58.100 -0.027 0.000 1.283 33 Y CB 1.223 39.658 38.460 -0.041 0.000 1.138 33 Y HN 0.025 nan 8.280 nan 0.000 0.522 34 G N 0.385 109.249 108.800 0.107 0.000 2.148 34 G HA2 -0.174 3.786 3.960 0.000 0.000 0.203 34 G HA3 -0.174 3.786 3.960 0.000 0.000 0.203 34 G C 0.139 175.081 174.900 0.069 0.000 0.993 34 G CA -0.243 44.898 45.100 0.069 0.000 0.661 34 G HN 0.487 nan 8.290 nan 0.000 0.518 35 A N 1.054 123.920 122.820 0.076 0.000 2.770 35 A HA 0.527 4.847 4.320 0.000 0.000 0.292 35 A C 1.042 178.654 177.584 0.046 0.000 1.604 35 A CA 0.253 52.326 52.037 0.059 0.000 1.271 35 A CB -0.183 18.840 19.000 0.038 0.000 1.075 35 A HN 0.532 nan 8.150 nan 0.000 0.573 36 R N 3.122 123.648 120.500 0.044 0.000 2.402 36 R HA 0.190 4.530 4.340 0.000 0.000 0.331 36 R C -0.449 175.869 176.300 0.032 0.000 1.040 36 R CA -0.033 56.088 56.100 0.034 0.000 0.980 36 R CB -0.027 30.290 30.300 0.029 0.000 0.967 36 R HN 0.450 nan 8.270 nan 0.000 0.440 37 V N 4.996 124.932 119.914 0.036 0.000 2.740 37 V HA -0.028 4.092 4.120 0.000 0.000 0.303 37 V C 1.107 177.207 176.094 0.009 0.000 1.054 37 V CA 0.354 62.676 62.300 0.035 0.000 1.106 37 V CB 1.269 33.141 31.823 0.081 0.000 0.957 37 V HN 0.839 nan 8.190 nan 0.000 0.486 38 E N 2.483 122.669 120.200 -0.024 0.000 3.416 38 E HA 0.291 4.641 4.350 0.000 0.000 0.363 38 E C 0.189 176.766 176.600 -0.038 0.000 0.572 38 E CA -0.669 55.716 56.400 -0.025 0.000 1.746 38 E CB 0.303 29.987 29.700 -0.027 0.000 2.273 38 E HN 0.562 nan 8.360 nan 0.000 0.514 39 K N 0.701 121.066 120.400 -0.058 0.000 2.140 39 K HA 0.421 4.741 4.320 0.000 0.000 0.237 39 K C -0.754 175.768 176.600 -0.131 0.000 1.045 39 K CA -0.239 56.034 56.287 -0.023 0.000 0.896 39 K CB 1.305 33.882 32.500 0.128 0.000 1.122 39 K HN 0.073 nan 8.250 nan 0.000 0.503 40 V N 0.642 120.530 119.914 -0.043 0.000 2.903 40 V HA 0.176 4.296 4.120 0.000 0.000 0.289 40 V C -2.180 173.923 176.094 0.016 0.000 1.355 40 V CA -0.474 61.725 62.300 -0.167 0.000 0.953 40 V CB 1.917 33.529 31.823 -0.351 0.000 1.102 40 V HN 0.808 nan 8.190 nan 0.000 0.435 41 E N 4.500 124.766 120.200 0.111 0.000 2.316 41 E HA 0.324 4.674 4.350 0.000 0.000 0.254 41 E C -1.103 175.555 176.600 0.097 0.000 0.902 41 E CA -0.349 56.126 56.400 0.124 0.000 0.801 41 E CB 2.252 32.052 29.700 0.167 0.000 1.270 41 E HN 0.746 nan 8.360 nan 0.000 0.414 42 E N 3.941 124.178 120.200 0.062 0.000 1.936 42 E HA 0.064 4.414 4.350 0.000 0.000 0.267 42 E C 0.358 176.982 176.600 0.042 0.000 1.076 42 E CA -0.244 56.216 56.400 0.100 0.000 0.870 42 E CB 0.501 30.282 29.700 0.136 0.000 1.093 42 E HN 0.407 nan 8.360 nan 0.000 0.411 43 L N 4.514 125.755 121.223 0.030 0.000 2.622 43 L HA 0.129 4.469 4.340 0.000 0.000 0.233 43 L C 0.978 177.766 176.870 -0.136 0.000 1.156 43 L CA 1.680 56.492 54.840 -0.047 0.000 0.866 43 L CB -0.722 41.295 42.059 -0.069 0.000 0.980 43 L HN 0.832 nan 8.230 nan 0.000 0.448 44 G N -0.772 107.848 108.800 -0.300 0.000 2.574 44 G HA2 -0.331 3.629 3.960 0.000 0.000 0.286 44 G HA3 -0.331 3.629 3.960 0.000 0.000 0.286 44 G C -0.169 174.259 174.900 -0.787 0.000 1.212 44 G CA 0.129 44.764 45.100 -0.776 0.000 0.979 44 G HN 0.229 nan 8.290 nan 0.000 0.557 45 L N 1.056 122.019 121.223 -0.433 0.000 2.439 45 L HA 0.790 5.130 4.340 0.000 0.000 0.261 45 L C 1.150 178.025 176.870 0.009 0.000 1.153 45 L CA 0.304 55.068 54.840 -0.128 0.000 0.808 45 L CB 1.051 43.094 42.059 -0.026 0.000 1.126 45 L HN 0.726 nan 8.230 nan 0.000 0.460 46 R N 0.891 121.467 120.500 0.126 0.000 2.633 46 R HA 0.252 4.592 4.340 0.000 0.000 0.255 46 R C -1.231 175.136 176.300 0.112 0.000 1.106 46 R CA -0.877 55.270 56.100 0.079 0.000 0.959 46 R CB 1.679 31.950 30.300 -0.047 0.000 1.259 46 R HN 0.544 nan 8.270 nan 0.000 0.453 47 R N 3.194 123.713 120.500 0.032 0.000 2.343 47 R HA 0.139 4.479 4.340 0.000 0.000 0.326 47 R C 0.064 176.368 176.300 0.007 0.000 1.055 47 R CA -0.255 55.858 56.100 0.022 0.000 0.961 47 R CB 0.028 30.328 30.300 0.001 0.000 0.978 47 R HN 0.203 nan 8.270 nan 0.000 0.443 48 L N 0.829 122.058 121.223 0.010 0.000 2.400 48 L HA 0.582 4.922 4.340 0.000 0.000 0.264 48 L C 1.219 178.032 176.870 -0.094 0.000 1.061 48 L CA -0.442 54.372 54.840 -0.044 0.000 0.799 48 L CB 0.231 42.263 42.059 -0.046 0.000 1.240 48 L HN 0.444 nan 8.230 nan 0.000 0.461 49 A N 0.546 123.291 122.820 -0.125 0.000 1.823 49 A HA -0.004 4.316 4.320 0.000 0.000 0.214 49 A C 0.635 178.205 177.584 -0.022 0.000 1.227 49 A CA 1.496 53.508 52.037 -0.042 0.000 0.616 49 A CB -1.312 17.716 19.000 0.047 0.000 0.874 49 A HN 0.834 nan 8.150 nan 0.000 0.455 50 Y N -0.214 120.108 120.300 0.037 0.000 2.319 50 Y HA 0.563 5.113 4.550 0.000 0.000 0.328 50 Y C -2.608 173.313 175.900 0.035 0.000 1.133 50 Y CA -3.855 54.263 58.100 0.031 0.000 1.265 50 Y CB -0.478 37.999 38.460 0.028 0.000 1.218 50 Y HN 0.121 nan 8.280 nan 0.000 0.508 51 P HA 0.092 nan 4.420 nan 0.000 0.261 51 P C -0.469 176.911 177.300 0.133 0.000 1.203 51 P CA 0.478 63.624 63.100 0.076 0.000 0.767 51 P CB 0.470 32.217 31.700 0.078 0.000 0.785 52 I N 2.693 123.293 120.570 0.050 0.000 2.312 52 I HA 0.254 4.424 4.170 0.000 0.000 0.291 52 I C 0.856 177.004 176.117 0.052 0.000 1.031 52 I CA -0.329 61.024 61.300 0.088 0.000 1.293 52 I CB 0.382 38.400 38.000 0.030 0.000 1.403 52 I HN 0.487 nan 8.210 nan 0.000 0.484 53 A N 6.140 128.998 122.820 0.063 0.000 2.846 53 A HA -0.223 4.097 4.320 0.000 0.000 0.287 53 A C 1.105 178.707 177.584 0.031 0.000 1.469 53 A CA 0.770 52.830 52.037 0.038 0.000 0.757 53 A CB -1.372 17.641 19.000 0.023 0.000 1.033 53 A HN 0.826 nan 8.150 nan 0.000 0.516 54 K N -1.934 118.490 120.400 0.040 0.000 3.349 54 K HA -0.213 4.107 4.320 0.000 0.000 0.310 54 K C -0.339 176.276 176.600 0.025 0.000 1.267 54 K CA 1.622 57.929 56.287 0.032 0.000 0.920 54 K CB -1.810 30.705 32.500 0.024 0.000 1.240 54 K HN 1.005 nan 8.250 nan 0.000 0.453 55 D N 0.495 120.909 120.400 0.022 0.000 2.425 55 D HA 0.231 4.871 4.640 0.000 0.000 0.240 55 D C -1.552 174.752 176.300 0.007 0.000 1.080 55 D CA -2.041 51.968 54.000 0.014 0.000 0.836 55 D CB 1.496 42.301 40.800 0.009 0.000 1.125 55 D HN -0.132 nan 8.370 nan 0.000 0.525 56 P HA -0.052 nan 4.420 nan 0.000 0.237 56 P C 0.219 177.521 177.300 0.003 0.000 1.178 56 P CA 0.710 63.811 63.100 0.003 0.000 0.766 56 P CB 0.926 32.632 31.700 0.011 0.000 0.876 57 Q N -0.394 119.414 119.800 0.013 0.000 2.665 57 Q HA 0.667 5.007 4.340 0.000 0.000 0.176 57 Q C 0.108 176.121 176.000 0.022 0.000 1.025 57 Q CA -0.733 55.090 55.803 0.032 0.000 0.953 57 Q CB 0.891 29.653 28.738 0.039 0.000 2.143 57 Q HN 0.019 nan 8.270 nan 0.000 0.464 58 G N -0.484 108.336 108.800 0.033 0.000 2.341 58 G HA2 0.142 4.102 3.960 0.000 0.000 0.300 58 G HA3 0.142 4.102 3.960 0.000 0.000 0.300 58 G C -2.221 172.605 174.900 -0.123 0.000 1.706 58 G CA -0.818 44.232 45.100 -0.084 0.000 0.916 58 G HN 0.346 nan 8.290 nan 0.000 0.716 59 Y N 0.213 120.356 120.300 -0.261 0.000 2.300 59 Y HA 0.744 5.294 4.550 0.000 0.000 0.328 59 Y C -0.043 175.602 175.900 -0.424 0.000 1.270 59 Y CA 0.228 58.233 58.100 -0.157 0.000 1.352 59 Y CB 1.036 39.454 38.460 -0.071 0.000 1.286 59 Y HN 0.432 nan 8.280 nan 0.000 0.536 60 F N 3.248 123.234 119.950 0.060 0.000 2.581 60 F HA 0.568 5.095 4.527 0.000 0.000 0.311 60 F C -1.504 174.415 175.800 0.199 0.000 1.113 60 F CA -0.767 57.301 58.000 0.114 0.000 0.935 60 F CB 1.422 40.427 39.000 0.008 0.000 1.232 60 F HN 0.107 nan 8.300 nan 0.000 0.445 61 L N 1.699 123.186 121.223 0.439 0.000 2.415 61 L HA 0.615 4.955 4.340 0.000 0.000 0.256 61 L C -1.794 175.373 176.870 0.496 0.000 1.010 61 L CA -0.812 54.284 54.840 0.426 0.000 0.826 61 L CB 2.239 44.627 42.059 0.547 0.000 1.405 61 L HN 0.702 nan 8.230 nan 0.000 0.410 62 W N 1.590 122.964 121.300 0.123 0.000 3.326 62 W HA 0.564 5.224 4.660 0.000 0.000 0.333 62 W C -2.084 174.427 176.519 -0.012 0.000 1.108 62 W CA -0.613 56.817 57.345 0.143 0.000 1.245 62 W CB 1.124 30.628 29.460 0.073 0.000 1.331 62 W HN 0.345 nan 8.180 nan 0.000 0.464 63 Y N 5.256 125.199 120.300 -0.594 0.000 2.749 63 Y HA 0.217 4.767 4.550 0.000 0.000 0.343 63 Y C 0.535 175.969 175.900 -0.776 0.000 1.015 63 Y CA -0.965 56.800 58.100 -0.559 0.000 1.270 63 Y CB 1.221 39.541 38.460 -0.233 0.000 1.097 63 Y HN 0.362 nan 8.280 nan 0.000 0.571 64 Q N 3.627 122.765 119.800 -1.102 0.000 2.289 64 Q HA 0.401 4.741 4.340 0.000 0.000 0.273 64 Q C -0.725 175.131 176.000 -0.241 0.000 1.029 64 Q CA -0.177 55.235 55.803 -0.651 0.000 0.896 64 Q CB 0.742 29.125 28.738 -0.592 0.000 1.182 64 Q HN 0.593 nan 8.270 nan 0.000 0.385 65 V N 0.666 120.527 119.914 -0.088 0.000 3.147 65 V HA 0.601 4.721 4.120 0.000 0.000 0.306 65 V C -1.417 174.706 176.094 0.048 0.000 1.209 65 V CA -1.013 61.285 62.300 -0.002 0.000 1.023 65 V CB 2.293 34.134 31.823 0.030 0.000 1.059 65 V HN 0.839 nan 8.190 nan 0.000 0.435 66 E N 3.863 124.091 120.200 0.045 0.000 2.166 66 E HA 0.818 5.168 4.350 0.000 0.000 0.275 66 E C -0.536 176.121 176.600 0.094 0.000 0.941 66 E CA -0.572 55.859 56.400 0.051 0.000 0.784 66 E CB 2.009 31.718 29.700 0.016 0.000 1.115 66 E HN 0.914 nan 8.360 nan 0.000 0.399 67 M N -0.088 119.603 119.600 0.152 0.000 2.732 67 M HA 0.499 4.979 4.480 0.000 0.000 0.272 67 M C -2.968 173.437 176.300 0.175 0.000 1.203 67 M CA -2.291 53.099 55.300 0.150 0.000 0.841 67 M CB 1.885 34.567 32.600 0.137 0.000 1.685 67 M HN -0.008 nan 8.290 nan 0.000 0.492 68 P HA -0.006 nan 4.420 nan 0.000 0.261 68 P C 0.081 177.454 177.300 0.122 0.000 1.183 68 P CA 0.392 63.550 63.100 0.097 0.000 0.761 68 P CB 0.255 31.996 31.700 0.068 0.000 0.785 69 E N 4.239 124.524 120.200 0.143 0.000 2.106 69 E HA -0.224 4.126 4.350 0.000 0.000 0.192 69 E C 0.807 177.442 176.600 0.059 0.000 0.984 69 E CA 1.622 58.131 56.400 0.181 0.000 0.806 69 E CB -0.907 28.887 29.700 0.157 0.000 0.750 69 E HN 0.489 nan 8.360 nan 0.000 0.458 70 D N 1.662 122.081 120.400 0.030 0.000 2.144 70 D HA -0.184 4.456 4.640 0.000 0.000 0.200 70 D C 1.852 178.120 176.300 -0.053 0.000 0.978 70 D CA 0.813 54.810 54.000 -0.004 0.000 0.833 70 D CB -0.659 40.147 40.800 0.010 0.000 0.961 70 D HN 0.240 nan 8.370 nan 0.000 0.470 71 R N 0.478 120.939 120.500 -0.065 0.000 2.307 71 R HA 0.086 4.426 4.340 0.000 0.000 0.199 71 R C 2.351 178.466 176.300 -0.307 0.000 1.000 71 R CA 0.131 56.139 56.100 -0.154 0.000 1.023 71 R CB -0.161 30.097 30.300 -0.069 0.000 0.908 71 R HN 0.103 nan 8.270 nan 0.000 0.473 72 V N 1.950 121.703 119.914 -0.269 0.000 2.282 72 V HA -0.308 3.812 4.120 0.000 0.000 0.249 72 V C 1.580 177.469 176.094 -0.342 0.000 1.057 72 V CA 1.985 64.052 62.300 -0.389 0.000 1.032 72 V CB -0.259 31.236 31.823 -0.547 0.000 0.645 72 V HN 0.364 nan 8.190 nan 0.000 0.447 73 N N 0.335 118.884 118.700 -0.251 0.000 2.142 73 N HA -0.145 4.595 4.740 0.000 0.000 0.186 73 N C 1.560 176.936 175.510 -0.223 0.000 1.023 73 N CA 1.894 54.827 53.050 -0.195 0.000 0.852 73 N CB -0.573 37.839 38.487 -0.126 0.000 0.998 73 N HN 0.614 nan 8.380 nan 0.000 0.424 74 D N 1.416 121.649 120.400 -0.279 0.000 2.097 74 D HA -0.147 4.493 4.640 0.000 0.000 0.195 74 D C 2.135 178.145 176.300 -0.483 0.000 0.989 74 D CA 0.432 54.243 54.000 -0.315 0.000 0.827 74 D CB -0.342 40.273 40.800 -0.308 0.000 0.966 74 D HN 0.213 nan 8.370 nan 0.000 0.456 75 L N 0.786 121.531 121.223 -0.796 0.000 2.079 75 L HA -0.188 4.152 4.340 0.000 0.000 0.210 75 L C 2.311 179.014 176.870 -0.278 0.000 1.081 75 L CA 1.607 56.038 54.840 -0.681 0.000 0.752 75 L CB -0.158 41.559 42.059 -0.571 0.000 0.896 75 L HN -0.060 nan 8.230 nan 0.000 0.433 76 A N -0.169 122.500 122.820 -0.252 0.000 1.969 76 A HA -0.232 4.088 4.320 0.000 0.000 0.218 76 A C 2.419 179.938 177.584 -0.108 0.000 1.169 76 A CA 1.554 53.497 52.037 -0.157 0.000 0.635 76 A CB -0.599 18.312 19.000 -0.148 0.000 0.810 76 A HN 0.547 nan 8.150 nan 0.000 0.445 77 R N -0.417 120.016 120.500 -0.113 0.000 2.081 77 R HA -0.170 4.170 4.340 0.000 0.000 0.235 77 R C 1.911 178.192 176.300 -0.032 0.000 1.131 77 R CA 1.787 57.849 56.100 -0.063 0.000 0.960 77 R CB -0.222 30.044 30.300 -0.057 0.000 0.856 77 R HN 0.436 nan 8.270 nan 0.000 0.436 78 E N 0.546 120.739 120.200 -0.012 0.000 2.110 78 E HA -0.135 4.215 4.350 0.000 0.000 0.193 78 E C 1.906 178.503 176.600 -0.004 0.000 0.988 78 E CA 1.133 57.550 56.400 0.028 0.000 0.804 78 E CB -0.089 29.681 29.700 0.117 0.000 0.745 78 E HN 0.362 nan 8.360 nan 0.000 0.458 79 L N 0.310 121.515 121.223 -0.030 0.000 2.093 79 L HA -0.145 4.195 4.340 0.000 0.000 0.208 79 L C 2.289 179.138 176.870 -0.035 0.000 1.085 79 L CA 1.007 55.820 54.840 -0.044 0.000 0.755 79 L CB -0.509 41.509 42.059 -0.068 0.000 0.904 79 L HN 0.104 nan 8.230 nan 0.000 0.435 80 R N 0.593 121.074 120.500 -0.032 0.000 2.120 80 R HA -0.092 4.248 4.340 0.000 0.000 0.234 80 R C 2.152 178.441 176.300 -0.019 0.000 1.123 80 R CA 1.193 57.279 56.100 -0.024 0.000 0.975 80 R CB -0.780 29.507 30.300 -0.022 0.000 0.866 80 R HN 0.413 nan 8.270 nan 0.000 0.446 81 I N 1.320 121.880 120.570 -0.016 0.000 2.229 81 I HA -0.257 3.913 4.170 0.000 0.000 0.250 81 I C 0.734 176.842 176.117 -0.015 0.000 1.096 81 I CA 1.220 62.513 61.300 -0.012 0.000 1.358 81 I CB -0.346 37.649 38.000 -0.008 0.000 1.047 81 I HN -0.028 nan 8.210 nan 0.000 0.422 82 R N 2.248 122.736 120.500 -0.019 0.000 2.442 82 R HA 0.009 4.349 4.340 0.000 0.000 0.291 82 R C 0.634 176.922 176.300 -0.021 0.000 1.069 82 R CA 0.022 56.108 56.100 -0.022 0.000 1.022 82 R CB 0.114 30.396 30.300 -0.029 0.000 0.976 82 R HN 0.312 nan 8.270 nan 0.000 0.443 83 D N 0.781 121.170 120.400 -0.019 0.000 2.289 83 D HA -0.089 4.551 4.640 0.000 0.000 0.207 83 D C 0.683 176.971 176.300 -0.020 0.000 0.966 83 D CA 0.517 54.508 54.000 -0.016 0.000 0.868 83 D CB -0.003 40.790 40.800 -0.012 0.000 0.943 83 D HN 0.271 nan 8.370 nan 0.000 0.514 84 N N 0.162 118.846 118.700 -0.026 0.000 2.396 84 N HA -0.029 4.711 4.740 0.000 0.000 0.180 84 N C -0.129 175.357 175.510 -0.040 0.000 1.028 84 N CA 0.264 53.293 53.050 -0.034 0.000 0.893 84 N CB 0.231 38.692 38.487 -0.043 0.000 0.967 84 N HN 0.123 nan 8.380 nan 0.000 0.440 85 V N 3.420 123.313 119.914 -0.036 0.000 2.352 85 V HA 0.123 4.243 4.120 0.000 0.000 0.253 85 V C 1.346 177.424 176.094 -0.028 0.000 1.083 85 V CA -0.305 61.974 62.300 -0.035 0.000 0.993 85 V CB 0.839 32.642 31.823 -0.033 0.000 1.111 85 V HN 0.075 nan 8.190 nan 0.000 0.490 86 R N 3.359 123.839 120.500 -0.034 0.000 2.075 86 R HA 0.086 4.426 4.340 0.000 0.000 0.232 86 R C 0.605 176.899 176.300 -0.009 0.000 1.126 86 R CA 1.025 57.111 56.100 -0.024 0.000 0.963 86 R CB -0.042 30.234 30.300 -0.040 0.000 0.858 86 R HN 0.534 nan 8.270 nan 0.000 0.435 87 R N 0.153 120.644 120.500 -0.016 0.000 2.510 87 R HA 0.363 4.703 4.340 0.000 0.000 0.287 87 R C -1.112 175.196 176.300 0.013 0.000 1.084 87 R CA -0.440 55.666 56.100 0.010 0.000 0.934 87 R CB 2.615 32.935 30.300 0.032 0.000 1.201 87 R HN -0.171 nan 8.270 nan 0.000 0.431 88 V N 3.536 123.457 119.914 0.012 0.000 2.837 88 V HA 0.594 4.714 4.120 0.000 0.000 0.310 88 V C 0.200 176.312 176.094 0.031 0.000 1.059 88 V CA -0.573 61.734 62.300 0.011 0.000 1.004 88 V CB 1.714 33.526 31.823 -0.017 0.000 1.045 88 V HN 0.666 nan 8.190 nan 0.000 0.465 89 M N 3.364 122.989 119.600 0.042 0.000 2.362 89 M HA 0.392 4.872 4.480 0.000 0.000 0.242 89 M C -2.103 174.239 176.300 0.069 0.000 0.995 89 M CA -0.075 55.262 55.300 0.062 0.000 0.904 89 M CB 1.614 34.275 32.600 0.101 0.000 2.202 89 M HN 0.447 nan 8.290 nan 0.000 0.464 90 V N 4.698 124.636 119.914 0.040 0.000 2.715 90 V HA 0.881 5.001 4.120 0.000 0.000 0.310 90 V C -0.529 175.621 176.094 0.093 0.000 1.054 90 V CA -0.689 61.634 62.300 0.039 0.000 0.928 90 V CB 2.262 34.042 31.823 -0.072 0.000 1.007 90 V HN 0.648 nan 8.190 nan 0.000 0.437 91 V N 2.867 122.881 119.914 0.166 0.000 2.841 91 V HA 0.422 4.542 4.120 0.000 0.000 0.310 91 V C -0.237 176.029 176.094 0.286 0.000 1.090 91 V CA -1.162 61.255 62.300 0.195 0.000 0.930 91 V CB 2.138 34.071 31.823 0.182 0.000 1.014 91 V HN 0.878 nan 8.190 nan 0.000 0.425 92 K N 2.108 122.652 120.400 0.240 0.000 2.368 92 K HA 0.291 4.611 4.320 0.000 0.000 0.282 92 K C 0.004 176.647 176.600 0.072 0.000 1.035 92 K CA -0.020 56.349 56.287 0.137 0.000 0.973 92 K CB 0.570 33.116 32.500 0.077 0.000 0.957 92 K HN 0.749 nan 8.250 nan 0.000 0.474 93 S N 4.085 119.790 115.700 0.010 0.000 2.448 93 S HA 0.100 4.570 4.470 0.000 0.000 0.279 93 S C -0.868 173.751 174.600 0.031 0.000 1.195 93 S CA -0.684 57.550 58.200 0.055 0.000 1.051 93 S CB 0.955 64.188 63.200 0.055 0.000 0.948 93 S HN 0.488 nan 8.310 nan 0.000 0.493 94 Q N 1.729 121.564 119.800 0.058 0.000 2.306 94 Q HA 0.370 4.710 4.340 0.000 0.000 0.265 94 Q C -0.523 175.517 176.000 0.066 0.000 1.022 94 Q CA -0.672 55.161 55.803 0.050 0.000 0.853 94 Q CB 1.203 29.969 28.738 0.047 0.000 1.327 94 Q HN 0.549 nan 8.270 nan 0.000 0.449 95 E N 2.612 122.849 120.200 0.062 0.000 2.415 95 E HA 0.081 4.431 4.350 0.000 0.000 0.263 95 E C -1.943 174.711 176.600 0.089 0.000 0.995 95 E CA -1.253 55.186 56.400 0.066 0.000 0.915 95 E CB -0.116 29.617 29.700 0.055 0.000 0.951 95 E HN 0.357 nan 8.360 nan 0.000 0.449 96 P HA -0.093 nan 4.420 nan 0.000 0.265 96 P C -1.048 176.330 177.300 0.131 0.000 1.187 96 P CA 0.357 63.510 63.100 0.087 0.000 0.766 96 P CB 0.263 31.986 31.700 0.038 0.000 0.820 97 F N 3.910 123.859 119.950 -0.001 0.000 2.361 97 F HA 0.327 4.854 4.527 0.000 0.000 0.364 97 F C -0.355 175.441 175.800 -0.006 0.000 1.117 97 F CA -1.310 56.689 58.000 -0.002 0.000 1.071 97 F CB 0.368 39.368 39.000 0.000 0.000 1.188 97 F HN 0.037 nan 8.300 nan 0.000 0.464 98 L N 4.446 125.466 121.223 -0.338 0.000 2.397 98 L HA 0.763 5.103 4.340 0.000 0.000 0.271 98 L C -0.297 176.431 176.870 -0.235 0.000 1.148 98 L CA -0.735 53.972 54.840 -0.221 0.000 0.825 98 L CB -0.031 41.908 42.059 -0.200 0.000 1.117 98 L HN 0.587 nan 8.230 nan 0.000 0.456 99 A N 2.708 125.485 122.820 -0.070 0.000 2.343 99 A HA 0.546 4.866 4.320 0.000 0.000 0.316 99 A C 0.168 177.735 177.584 -0.028 0.000 1.104 99 A CA -0.529 51.500 52.037 -0.014 0.000 0.768 99 A CB 0.226 19.263 19.000 0.062 0.000 1.213 99 A HN 1.001 nan 8.150 nan 0.000 0.456 100 N N 0.368 119.052 118.700 -0.027 0.000 2.568 100 N HA -0.135 4.605 4.740 0.000 0.000 0.277 100 N C 0.446 175.933 175.510 -0.039 0.000 1.200 100 N CA -0.002 53.033 53.050 -0.025 0.000 0.702 100 N CB -0.381 38.099 38.487 -0.011 0.000 0.889 100 N HN 1.308 nan 8.380 nan 0.000 0.546 101 A N 0.000 122.788 122.820 -0.054 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 101 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486