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 3djw_1_B DATA FIRST_RESID 2 DATA SEQUENCE DTHEFHKLLI KVVDLFLEDR IKEFELKLNT TLDELEFEEL IGKPDSSNSA DATA SEQUENCE ENNGIFIDEY SYDASENAIK KLFVEYVRQP EFKYTVLSIK GVNDW 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.315 176.300 0.026 0.000 2.045 2 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 T N -0.365 114.187 114.554 -0.005 0.000 2.833 3 T HA -0.185 4.166 4.350 0.003 0.000 0.269 3 T C 1.555 176.097 174.700 -0.265 0.000 1.054 3 T CA 1.691 63.741 62.100 -0.083 0.000 1.135 3 T CB -0.412 68.396 68.868 -0.101 0.000 0.869 3 T HN 0.363 nan 8.240 nan 0.000 0.466 4 H N 1.397 120.361 119.070 -0.176 0.000 2.321 4 H HA -0.043 4.515 4.556 0.003 0.000 0.300 4 H C 2.018 177.322 175.328 -0.040 0.000 1.087 4 H CA 1.398 57.373 56.048 -0.121 0.000 1.319 4 H CB 0.040 29.774 29.762 -0.047 0.000 1.379 4 H HN 0.255 nan 8.280 nan 0.000 0.501 5 E N 0.145 120.249 120.200 -0.160 0.000 2.150 5 E HA -0.127 4.225 4.350 0.003 0.000 0.193 5 E C 2.088 178.683 176.600 -0.010 0.000 0.985 5 E CA 0.287 56.600 56.400 -0.146 0.000 0.814 5 E CB -0.410 29.282 29.700 -0.012 0.000 0.752 5 E HN 0.416 nan 8.360 nan 0.000 0.466 6 F N 1.635 121.521 119.950 -0.106 0.000 2.134 6 F HA -0.176 4.352 4.527 0.003 0.000 0.299 6 F C 1.974 177.837 175.800 0.104 0.000 1.097 6 F CA 1.752 59.749 58.000 -0.005 0.000 1.264 6 F CB -0.466 38.542 39.000 0.014 0.000 1.001 6 F HN 0.125 nan 8.300 nan 0.000 0.479 7 H N -0.752 118.206 119.070 -0.187 0.000 2.436 7 H HA -0.026 4.531 4.556 0.002 0.000 0.294 7 H C 2.142 177.326 175.328 -0.241 0.000 1.048 7 H CA 0.574 56.451 56.048 -0.286 0.000 1.353 7 H CB 0.056 29.740 29.762 -0.131 0.000 1.414 7 H HN 0.231 nan 8.280 nan 0.000 0.536 8 K N 0.943 121.263 120.400 -0.132 0.000 2.032 8 K HA -0.172 4.150 4.320 0.003 0.000 0.209 8 K C 2.224 178.746 176.600 -0.130 0.000 1.048 8 K CA 1.207 57.395 56.287 -0.165 0.000 0.927 8 K CB -0.214 32.139 32.500 -0.246 0.000 0.712 8 K HN 0.166 nan 8.250 nan 0.000 0.441 9 L N 1.586 122.740 121.223 -0.114 0.000 1.989 9 L HA -0.216 4.126 4.340 0.003 0.000 0.211 9 L C 2.120 178.893 176.870 -0.161 0.000 1.071 9 L CA 1.350 56.128 54.840 -0.103 0.000 0.749 9 L CB -0.267 41.772 42.059 -0.033 0.000 0.890 9 L HN 0.168 nan 8.230 nan 0.000 0.431 10 L N -0.454 120.633 121.223 -0.227 0.000 2.013 10 L HA -0.305 4.036 4.340 0.003 0.000 0.212 10 L C 2.577 179.313 176.870 -0.223 0.000 1.073 10 L CA 1.918 56.599 54.840 -0.265 0.000 0.753 10 L CB -0.844 41.001 42.059 -0.357 0.000 0.890 10 L HN 0.358 nan 8.230 nan 0.000 0.432 11 I N -0.013 120.446 120.570 -0.186 0.000 2.163 11 I HA -0.301 3.871 4.170 0.003 0.000 0.243 11 I C 2.716 178.742 176.117 -0.152 0.000 1.085 11 I CA 1.337 62.542 61.300 -0.159 0.000 1.347 11 I CB -0.301 37.625 38.000 -0.122 0.000 1.044 11 I HN 0.167 nan 8.210 nan 0.000 0.408 12 K N 1.098 121.413 120.400 -0.142 0.000 2.057 12 K HA -0.129 4.193 4.320 0.003 0.000 0.207 12 K C 1.920 178.423 176.600 -0.162 0.000 1.049 12 K CA 1.486 57.696 56.287 -0.128 0.000 0.931 12 K CB -0.512 31.925 32.500 -0.104 0.000 0.714 12 K HN 0.110 nan 8.250 nan 0.000 0.440 13 V N 0.270 120.052 119.914 -0.221 0.000 2.250 13 V HA -0.317 3.804 4.120 0.003 0.000 0.250 13 V C 2.295 178.160 176.094 -0.382 0.000 1.060 13 V CA 2.131 64.223 62.300 -0.348 0.000 1.030 13 V CB -0.635 30.905 31.823 -0.472 0.000 0.643 13 V HN 0.193 nan 8.190 nan 0.000 0.445 14 V N 0.336 120.069 119.914 -0.302 0.000 2.332 14 V HA -0.305 3.817 4.120 0.003 0.000 0.248 14 V C 2.318 178.400 176.094 -0.021 0.000 1.055 14 V CA 2.426 64.664 62.300 -0.102 0.000 1.038 14 V CB -0.788 30.991 31.823 -0.073 0.000 0.651 14 V HN 0.636 nan 8.190 nan 0.000 0.450 15 D N 0.000 120.341 120.400 -0.098 0.000 2.144 15 D HA -0.134 4.508 4.640 0.003 0.000 0.199 15 D C 1.948 178.191 176.300 -0.095 0.000 0.984 15 D CA 1.251 55.188 54.000 -0.104 0.000 0.834 15 D CB -0.146 40.594 40.800 -0.100 0.000 0.955 15 D HN 0.403 nan 8.370 nan 0.000 0.465 16 L N -0.526 120.649 121.223 -0.080 0.000 2.217 16 L HA -0.013 4.329 4.340 0.003 0.000 0.211 16 L C 2.064 178.923 176.870 -0.019 0.000 1.107 16 L CA 0.332 55.134 54.840 -0.063 0.000 0.783 16 L CB -0.414 41.604 42.059 -0.069 0.000 0.919 16 L HN 0.087 nan 8.230 nan 0.000 0.442 17 F N 0.789 120.665 119.950 -0.122 0.000 2.146 17 F HA -0.170 4.359 4.527 0.003 0.000 0.298 17 F C 2.025 177.787 175.800 -0.064 0.000 1.096 17 F CA 1.480 59.462 58.000 -0.030 0.000 1.275 17 F CB -0.201 38.867 39.000 0.114 0.000 1.008 17 F HN -0.127 nan 8.300 nan 0.000 0.480 18 L N 0.033 121.020 121.223 -0.394 0.000 2.201 18 L HA -0.125 4.217 4.340 0.003 0.000 0.212 18 L C 1.956 178.619 176.870 -0.345 0.000 1.105 18 L CA 1.295 55.823 54.840 -0.520 0.000 0.775 18 L CB -0.761 41.058 42.059 -0.401 0.000 0.913 18 L HN 0.212 nan 8.230 nan 0.000 0.440 19 E N -0.354 119.709 120.200 -0.228 0.000 2.481 19 E HA -0.152 4.200 4.350 0.003 0.000 0.195 19 E C 0.149 176.662 176.600 -0.145 0.000 1.047 19 E CA 0.231 56.538 56.400 -0.155 0.000 0.867 19 E CB 0.109 29.747 29.700 -0.104 0.000 0.858 19 E HN 0.296 nan 8.360 nan 0.000 0.513 20 D N -0.091 120.197 120.400 -0.187 0.000 3.012 20 D HA -0.233 4.408 4.640 0.003 0.000 0.222 20 D C 0.893 177.162 176.300 -0.051 0.000 1.167 20 D CA 0.712 54.636 54.000 -0.127 0.000 0.854 20 D CB -0.453 40.271 40.800 -0.127 0.000 1.107 20 D HN 0.140 nan 8.370 nan 0.000 0.421 21 R N -0.357 120.117 120.500 -0.042 0.000 2.127 21 R HA 0.178 4.520 4.340 0.003 0.000 0.217 21 R C 0.750 177.058 176.300 0.013 0.000 1.074 21 R CA 0.662 56.751 56.100 -0.017 0.000 0.991 21 R CB 0.347 30.630 30.300 -0.029 0.000 0.895 21 R HN 0.338 nan 8.270 nan 0.000 0.450 22 I N 2.087 122.681 120.570 0.041 0.000 2.312 22 I HA 0.062 4.233 4.170 0.003 0.000 0.290 22 I C 0.880 177.117 176.117 0.200 0.000 1.008 22 I CA -0.423 60.944 61.300 0.111 0.000 1.226 22 I CB 1.697 39.760 38.000 0.105 0.000 1.371 22 I HN -0.084 nan 8.210 nan 0.000 0.468 23 K N 5.282 125.785 120.400 0.173 0.000 2.001 23 K HA -0.046 4.276 4.320 0.003 0.000 0.208 23 K C 0.468 177.258 176.600 0.317 0.000 1.048 23 K CA 1.310 57.700 56.287 0.173 0.000 0.932 23 K CB -0.041 32.528 32.500 0.115 0.000 0.715 23 K HN 0.790 nan 8.250 nan 0.000 0.437 24 E N -0.781 119.603 120.200 0.306 0.000 2.412 24 E HA 0.470 4.822 4.350 0.003 0.000 0.279 24 E C -1.083 175.655 176.600 0.231 0.000 0.984 24 E CA -1.014 55.557 56.400 0.287 0.000 0.788 24 E CB 1.635 31.425 29.700 0.149 0.000 1.277 24 E HN -0.017 nan 8.360 nan 0.000 0.455 25 F N -0.499 119.389 119.950 -0.103 0.000 2.668 25 F HA 0.785 5.313 4.527 0.002 0.000 0.309 25 F C -1.560 174.165 175.800 -0.124 0.000 1.117 25 F CA -0.920 57.022 58.000 -0.098 0.000 0.951 25 F CB 2.139 41.081 39.000 -0.097 0.000 1.323 25 F HN 0.505 nan 8.300 nan 0.000 0.451 26 E N 2.323 122.506 120.200 -0.027 0.000 2.246 26 E HA 0.647 4.998 4.350 0.003 0.000 0.266 26 E C -2.101 174.573 176.600 0.123 0.000 0.880 26 E CA -0.420 55.922 56.400 -0.098 0.000 0.762 26 E CB 1.777 31.430 29.700 -0.080 0.000 1.180 26 E HN 0.818 nan 8.360 nan 0.000 0.416 27 L N 3.806 125.111 121.223 0.136 0.000 2.346 27 L HA 0.572 4.913 4.340 0.003 0.000 0.276 27 L C -0.206 176.721 176.870 0.094 0.000 1.006 27 L CA -0.997 53.938 54.840 0.157 0.000 0.817 27 L CB 1.930 44.114 42.059 0.209 0.000 1.272 27 L HN 0.399 nan 8.230 nan 0.000 0.421 28 K N 4.244 124.699 120.400 0.092 0.000 2.339 28 K HA 0.740 5.062 4.320 0.003 0.000 0.264 28 K C -1.490 175.177 176.600 0.112 0.000 0.986 28 K CA -0.404 55.932 56.287 0.083 0.000 0.866 28 K CB 1.124 33.660 32.500 0.060 0.000 1.103 28 K HN 0.530 nan 8.250 nan 0.000 0.441 29 L N 2.400 123.696 121.223 0.123 0.000 2.250 29 L HA 0.451 4.792 4.340 0.003 0.000 0.252 29 L C 0.345 177.305 176.870 0.150 0.000 1.054 29 L CA -0.814 54.124 54.840 0.164 0.000 0.856 29 L CB 1.648 43.811 42.059 0.173 0.000 1.443 29 L HN 0.595 nan 8.230 nan 0.000 0.427 30 N N -1.584 117.224 118.700 0.179 0.000 2.075 30 N HA 0.025 4.767 4.740 0.003 0.000 0.226 30 N C 0.076 175.696 175.510 0.183 0.000 1.343 30 N CA 0.066 53.210 53.050 0.156 0.000 0.881 30 N CB 0.788 39.346 38.487 0.118 0.000 1.100 30 N HN 0.574 nan 8.380 nan 0.000 0.495 31 T N 0.107 114.810 114.554 0.249 0.000 2.855 31 T HA 0.169 4.520 4.350 0.003 0.000 0.322 31 T C -0.355 174.445 174.700 0.167 0.000 1.088 31 T CA 0.669 62.934 62.100 0.275 0.000 1.104 31 T CB 0.262 69.441 68.868 0.518 0.000 0.996 31 T HN 0.113 nan 8.240 nan 0.000 0.549 32 T N 5.067 119.735 114.554 0.189 0.000 2.779 32 T HA 0.559 4.910 4.350 0.003 0.000 0.280 32 T C -0.408 174.380 174.700 0.146 0.000 0.987 32 T CA -0.573 61.612 62.100 0.141 0.000 0.966 32 T CB 0.650 69.590 68.868 0.120 0.000 0.933 32 T HN 0.419 nan 8.240 nan 0.000 0.442 33 L N 3.170 124.457 121.223 0.107 0.000 2.334 33 L HA 0.570 4.912 4.340 0.003 0.000 0.275 33 L C 0.359 177.325 176.870 0.159 0.000 1.036 33 L CA -1.247 53.677 54.840 0.140 0.000 0.807 33 L CB 1.160 43.319 42.059 0.168 0.000 1.231 33 L HN 0.658 nan 8.230 nan 0.000 0.438 34 D N -0.394 120.105 120.400 0.166 0.000 2.423 34 D HA 0.039 4.680 4.640 0.003 0.000 0.255 34 D C 0.732 177.158 176.300 0.210 0.000 1.174 34 D CA -0.573 53.492 54.000 0.108 0.000 1.008 34 D CB 0.828 41.682 40.800 0.092 0.000 1.101 34 D HN 0.657 nan 8.370 nan 0.000 0.516 35 E N -0.393 119.913 120.200 0.177 0.000 2.049 35 E HA -0.206 4.146 4.350 0.003 0.000 0.198 35 E C 2.025 178.760 176.600 0.224 0.000 1.007 35 E CA 1.045 57.616 56.400 0.285 0.000 0.809 35 E CB -0.128 29.651 29.700 0.132 0.000 0.749 35 E HN 0.535 nan 8.360 nan 0.000 0.450 36 L N 0.614 121.918 121.223 0.134 0.000 2.079 36 L HA -0.223 4.119 4.340 0.003 0.000 0.210 36 L C 2.510 179.445 176.870 0.109 0.000 1.081 36 L CA 1.506 56.406 54.840 0.099 0.000 0.752 36 L CB -0.333 41.768 42.059 0.069 0.000 0.896 36 L HN 0.249 nan 8.230 nan 0.000 0.433 37 E N -0.553 119.731 120.200 0.141 0.000 2.017 37 E HA -0.277 4.075 4.350 0.003 0.000 0.193 37 E C 2.023 178.676 176.600 0.088 0.000 0.997 37 E CA 1.629 58.100 56.400 0.118 0.000 0.804 37 E CB -0.251 29.547 29.700 0.162 0.000 0.757 37 E HN 0.367 nan 8.360 nan 0.000 0.448 38 F N 2.045 122.011 119.950 0.026 0.000 2.095 38 F HA -0.223 4.306 4.527 0.003 0.000 0.298 38 F C 2.113 177.850 175.800 -0.106 0.000 1.104 38 F CA 1.676 59.645 58.000 -0.052 0.000 1.232 38 F CB 0.098 39.057 39.000 -0.068 0.000 0.987 38 F HN -0.036 nan 8.300 nan 0.000 0.475 39 E N -0.240 120.076 120.200 0.192 0.000 2.110 39 E HA -0.270 4.082 4.350 0.003 0.000 0.193 39 E C 2.114 178.685 176.600 -0.048 0.000 0.988 39 E CA 1.348 57.794 56.400 0.077 0.000 0.804 39 E CB -0.278 29.478 29.700 0.094 0.000 0.745 39 E HN 0.573 nan 8.360 nan 0.000 0.458 40 E N 0.733 120.910 120.200 -0.038 0.000 2.077 40 E HA -0.206 4.146 4.350 0.003 0.000 0.193 40 E C 2.123 178.649 176.600 -0.123 0.000 0.989 40 E CA 0.527 56.891 56.400 -0.059 0.000 0.800 40 E CB 0.005 29.689 29.700 -0.028 0.000 0.746 40 E HN 0.094 nan 8.360 nan 0.000 0.452 41 L N 0.515 121.622 121.223 -0.193 0.000 2.129 41 L HA -0.182 4.160 4.340 0.003 0.000 0.212 41 L C 1.944 178.638 176.870 -0.293 0.000 1.087 41 L CA 1.419 56.098 54.840 -0.268 0.000 0.757 41 L CB -0.176 41.643 42.059 -0.399 0.000 0.896 41 L HN 0.208 nan 8.230 nan 0.000 0.434 42 I N -0.620 119.742 120.570 -0.346 0.000 2.584 42 I HA 0.190 4.362 4.170 0.003 0.000 0.255 42 I C 1.669 177.716 176.117 -0.116 0.000 1.145 42 I CA 0.868 61.938 61.300 -0.384 0.000 1.462 42 I CB -0.837 36.821 38.000 -0.571 0.000 1.102 42 I HN 0.463 nan 8.210 nan 0.000 0.433 43 G N 0.554 109.312 108.800 -0.070 0.000 2.552 43 G HA2 -0.331 3.630 3.960 0.003 0.000 0.265 43 G HA3 -0.331 3.630 3.960 0.003 0.000 0.265 43 G C 0.244 175.193 174.900 0.083 0.000 1.234 43 G CA -0.194 44.920 45.100 0.023 0.000 0.944 43 G HN 0.246 nan 8.290 nan 0.000 0.568 44 K N 2.317 122.813 120.400 0.159 0.000 2.464 44 K HA 0.418 4.740 4.320 0.003 0.000 0.252 44 K C -2.061 174.600 176.600 0.101 0.000 1.000 44 K CA -1.481 54.871 56.287 0.108 0.000 0.951 44 K CB 2.024 34.563 32.500 0.065 0.000 1.183 44 K HN 0.393 nan 8.250 nan 0.000 0.445 45 P HA 0.087 nan 4.420 nan 0.000 0.273 45 P C -0.465 176.698 177.300 -0.228 0.000 1.250 45 P CA -0.140 62.654 63.100 -0.509 0.000 0.793 45 P CB 0.990 32.507 31.700 -0.306 0.000 1.011 46 D N -1.418 118.832 120.400 -0.250 0.000 2.367 46 D HA 0.062 4.704 4.640 0.003 0.000 0.207 46 D C 0.245 176.482 176.300 -0.105 0.000 1.034 46 D CA 0.735 54.664 54.000 -0.119 0.000 0.861 46 D CB 0.292 41.041 40.800 -0.084 0.000 0.943 46 D HN 0.463 nan 8.370 nan 0.000 0.515 47 S N -0.726 114.888 115.700 -0.142 0.000 2.558 47 S HA 0.520 4.992 4.470 0.003 0.000 0.277 47 S C -0.735 173.767 174.600 -0.164 0.000 1.143 47 S CA -0.946 57.183 58.200 -0.118 0.000 0.865 47 S CB 1.963 65.105 63.200 -0.097 0.000 1.102 47 S HN -0.019 nan 8.310 nan 0.000 0.454 48 S N 1.421 117.017 115.700 -0.173 0.000 2.570 48 S HA 0.833 5.304 4.470 0.003 0.000 0.286 48 S C -1.440 172.993 174.600 -0.278 0.000 1.099 48 S CA -0.857 57.145 58.200 -0.331 0.000 0.913 48 S CB 1.339 64.314 63.200 -0.376 0.000 1.085 48 S HN 0.714 nan 8.310 nan 0.000 0.480 49 N N 0.762 119.247 118.700 -0.358 0.000 2.238 49 N HA 0.552 5.294 4.740 0.003 0.000 0.302 49 N C -1.601 173.777 175.510 -0.221 0.000 1.072 49 N CA -0.543 52.369 53.050 -0.230 0.000 0.792 49 N CB 2.068 40.438 38.487 -0.194 0.000 1.425 49 N HN 0.634 nan 8.380 nan 0.000 0.478 50 S N 0.233 115.871 115.700 -0.102 0.000 2.473 50 S HA 0.854 5.325 4.470 0.003 0.000 0.307 50 S C -1.107 173.486 174.600 -0.011 0.000 1.094 50 S CA -0.515 57.673 58.200 -0.020 0.000 1.070 50 S CB 0.701 63.950 63.200 0.081 0.000 1.019 50 S HN 0.668 nan 8.310 nan 0.000 0.480 51 A N 3.378 126.183 122.820 -0.025 0.000 2.435 51 A HA 0.844 5.166 4.320 0.003 0.000 0.304 51 A C -0.938 176.535 177.584 -0.184 0.000 1.064 51 A CA -0.587 51.404 52.037 -0.077 0.000 0.727 51 A CB 1.653 20.611 19.000 -0.069 0.000 1.284 51 A HN 0.684 nan 8.150 nan 0.000 0.415 52 E N 1.276 121.300 120.200 -0.293 0.000 2.292 52 E HA 0.475 4.826 4.350 0.003 0.000 0.272 52 E C -2.006 174.378 176.600 -0.360 0.000 0.881 52 E CA -0.477 55.570 56.400 -0.588 0.000 0.754 52 E CB 1.910 31.072 29.700 -0.897 0.000 1.201 52 E HN 0.636 nan 8.360 nan 0.000 0.425 53 N N 3.094 121.596 118.700 -0.330 0.000 2.503 53 N HA 0.233 4.975 4.740 0.003 0.000 0.287 53 N C -1.360 174.061 175.510 -0.149 0.000 1.096 53 N CA -0.318 52.618 53.050 -0.190 0.000 0.936 53 N CB 0.617 39.032 38.487 -0.121 0.000 1.570 53 N HN 0.516 nan 8.380 nan 0.000 0.504 54 N N 2.701 121.335 118.700 -0.111 0.000 2.705 54 N HA -0.185 4.556 4.740 0.003 0.000 0.255 54 N C 0.862 176.347 175.510 -0.041 0.000 1.008 54 N CA 1.793 54.806 53.050 -0.061 0.000 0.742 54 N CB -1.218 37.248 38.487 -0.035 0.000 0.906 54 N HN 1.074 nan 8.380 nan 0.000 0.541 55 G N -1.729 107.030 108.800 -0.068 0.000 2.205 55 G HA2 -0.310 3.651 3.960 0.003 0.000 0.261 55 G HA3 -0.310 3.651 3.960 0.003 0.000 0.261 55 G C 0.094 175.059 174.900 0.108 0.000 0.980 55 G CA 0.444 45.572 45.100 0.046 0.000 0.632 55 G HN 0.461 nan 8.290 nan 0.000 0.533 56 I N 0.842 121.383 120.570 -0.049 0.000 2.353 56 I HA 0.573 4.745 4.170 0.003 0.000 0.293 56 I C -0.019 176.009 176.117 -0.148 0.000 0.992 56 I CA -0.904 60.411 61.300 0.024 0.000 1.268 56 I CB 0.569 38.564 38.000 -0.008 0.000 1.387 56 I HN -0.024 nan 8.210 nan 0.000 0.478 57 F N 5.977 125.819 119.950 -0.179 0.000 2.469 57 F HA 0.565 5.093 4.527 0.002 0.000 0.332 57 F C 0.275 175.794 175.800 -0.467 0.000 1.103 57 F CA -0.640 57.154 58.000 -0.344 0.000 0.979 57 F CB 1.958 40.673 39.000 -0.474 0.000 1.137 57 F HN 0.209 nan 8.300 nan 0.000 0.463 58 I N 3.230 123.712 120.570 -0.146 0.000 2.439 58 I HA 0.251 4.423 4.170 0.003 0.000 0.285 58 I C -1.182 174.888 176.117 -0.078 0.000 1.021 58 I CA -0.617 60.628 61.300 -0.093 0.000 1.091 58 I CB 1.315 39.323 38.000 0.014 0.000 1.242 58 I HN 0.452 nan 8.210 nan 0.000 0.439 59 D N 5.783 126.151 120.400 -0.053 0.000 2.168 59 D HA 0.276 4.917 4.640 0.003 0.000 0.246 59 D C -0.454 175.659 176.300 -0.312 0.000 1.050 59 D CA -0.180 53.751 54.000 -0.116 0.000 0.857 59 D CB 2.043 42.937 40.800 0.157 0.000 1.169 59 D HN 0.459 nan 8.370 nan 0.000 0.453 60 E N 2.086 121.942 120.200 -0.574 0.000 2.182 60 E HA 0.256 4.607 4.350 0.003 0.000 0.258 60 E C -1.309 174.913 176.600 -0.629 0.000 0.879 60 E CA -0.646 55.327 56.400 -0.712 0.000 0.754 60 E CB 0.638 29.922 29.700 -0.694 0.000 1.162 60 E HN 0.326 nan 8.360 nan 0.000 0.419 61 Y N 1.623 121.779 120.300 -0.240 0.000 2.377 61 Y HA 0.307 4.858 4.550 0.002 0.000 0.339 61 Y C 0.281 176.054 175.900 -0.211 0.000 1.011 61 Y CA -0.769 57.211 58.100 -0.200 0.000 1.093 61 Y CB 2.053 40.460 38.460 -0.087 0.000 1.201 61 Y HN 0.404 nan 8.280 nan 0.000 0.455 62 S N 2.133 117.692 115.700 -0.236 0.000 2.501 62 S HA 0.728 5.199 4.470 0.003 0.000 0.301 62 S C -1.526 172.820 174.600 -0.423 0.000 1.096 62 S CA -0.801 57.295 58.200 -0.174 0.000 1.063 62 S CB 0.710 63.849 63.200 -0.102 0.000 1.042 62 S HN 0.528 nan 8.310 nan 0.000 0.494 63 Y N 0.205 120.522 120.300 0.028 0.000 2.354 63 Y HA 0.378 4.929 4.550 0.003 0.000 0.330 63 Y C -0.551 175.320 175.900 -0.049 0.000 1.011 63 Y CA -1.091 57.004 58.100 -0.009 0.000 1.099 63 Y CB 1.350 39.796 38.460 -0.022 0.000 1.179 63 Y HN 0.559 nan 8.280 nan 0.000 0.442 64 D N 2.329 122.768 120.400 0.065 0.000 2.350 64 D HA 0.560 5.202 4.640 0.003 0.000 0.249 64 D C -0.166 176.129 176.300 -0.010 0.000 1.119 64 D CA 0.348 54.353 54.000 0.007 0.000 0.886 64 D CB 1.600 42.397 40.800 -0.005 0.000 1.195 64 D HN 0.700 nan 8.370 nan 0.000 0.437 65 A N 1.050 123.837 122.820 -0.054 0.000 2.486 65 A HA 0.625 4.947 4.320 0.003 0.000 0.277 65 A C -0.402 177.140 177.584 -0.070 0.000 1.282 65 A CA -0.622 51.371 52.037 -0.073 0.000 0.784 65 A CB 0.353 19.282 19.000 -0.119 0.000 1.350 65 A HN 0.500 nan 8.150 nan 0.000 0.454 66 S N 0.663 116.323 115.700 -0.066 0.000 2.784 66 S HA 0.071 4.542 4.470 0.003 0.000 0.322 66 S C -0.146 174.424 174.600 -0.049 0.000 1.234 66 S CA 0.366 58.539 58.200 -0.045 0.000 1.064 66 S CB -0.622 62.556 63.200 -0.036 0.000 0.787 66 S HN 0.526 nan 8.310 nan 0.000 0.506 67 E N 2.177 122.366 120.200 -0.019 0.000 2.413 67 E HA 0.032 4.383 4.350 0.003 0.000 0.263 67 E C 0.591 177.221 176.600 0.049 0.000 1.015 67 E CA -0.271 56.130 56.400 0.001 0.000 0.916 67 E CB 0.298 30.011 29.700 0.022 0.000 0.947 67 E HN 0.636 nan 8.360 nan 0.000 0.440 68 N N 1.615 120.376 118.700 0.102 0.000 2.327 68 N HA 0.056 4.798 4.740 0.003 0.000 0.231 68 N C -1.029 174.345 175.510 -0.225 0.000 1.130 68 N CA -0.108 52.968 53.050 0.042 0.000 0.845 68 N CB 0.202 38.818 38.487 0.215 0.000 1.073 68 N HN 0.504 nan 8.380 nan 0.000 0.496 69 A N 0.957 123.571 122.820 -0.342 0.000 2.491 69 A HA 0.330 4.651 4.320 0.003 0.000 0.261 69 A C 0.123 177.508 177.584 -0.331 0.000 1.101 69 A CA 0.212 51.915 52.037 -0.558 0.000 0.772 69 A CB -0.155 18.596 19.000 -0.415 0.000 1.043 69 A HN 0.328 nan 8.150 nan 0.000 0.501 70 I N 2.842 123.209 120.570 -0.338 0.000 2.608 70 I HA 0.327 4.499 4.170 0.003 0.000 0.295 70 I C -0.100 175.958 176.117 -0.100 0.000 1.049 70 I CA -0.791 60.422 61.300 -0.147 0.000 1.063 70 I CB 2.160 40.116 38.000 -0.073 0.000 1.248 70 I HN 0.452 nan 8.210 nan 0.000 0.424 71 K N 5.126 125.525 120.400 -0.002 0.000 2.156 71 K HA 0.539 4.861 4.320 0.003 0.000 0.271 71 K C -0.836 175.971 176.600 0.345 0.000 0.995 71 K CA -0.656 55.682 56.287 0.085 0.000 0.890 71 K CB 1.739 34.148 32.500 -0.151 0.000 1.073 71 K HN 0.486 nan 8.250 nan 0.000 0.454 72 K N 2.175 122.857 120.400 0.471 0.000 2.397 72 K HA 0.422 4.744 4.320 0.003 0.000 0.253 72 K C -1.090 175.796 176.600 0.476 0.000 0.932 72 K CA -0.847 55.694 56.287 0.424 0.000 0.795 72 K CB 1.715 34.413 32.500 0.330 0.000 1.159 72 K HN 0.253 nan 8.250 nan 0.000 0.424 73 L N 3.697 125.169 121.223 0.416 0.000 2.333 73 L HA 0.532 4.873 4.340 0.003 0.000 0.280 73 L C -1.604 175.372 176.870 0.176 0.000 1.004 73 L CA -0.309 54.700 54.840 0.281 0.000 0.820 73 L CB 0.772 43.044 42.059 0.355 0.000 1.247 73 L HN 0.489 nan 8.230 nan 0.000 0.416 74 F N 4.598 124.562 119.950 0.022 0.000 2.426 74 F HA 0.593 5.122 4.527 0.004 0.000 0.348 74 F C -0.342 175.492 175.800 0.057 0.000 1.124 74 F CA -0.695 57.329 58.000 0.040 0.000 1.008 74 F CB 1.831 40.803 39.000 -0.047 0.000 1.139 74 F HN 0.056 nan 8.300 nan 0.000 0.452 75 V N 3.267 123.340 119.914 0.266 0.000 2.407 75 V HA 0.303 4.424 4.120 0.003 0.000 0.291 75 V C -0.452 175.768 176.094 0.210 0.000 1.018 75 V CA -0.910 61.553 62.300 0.272 0.000 0.842 75 V CB 1.557 33.596 31.823 0.360 0.000 0.996 75 V HN 0.699 nan 8.190 nan 0.000 0.426 76 E N 4.796 125.097 120.200 0.169 0.000 2.133 76 E HA 0.608 4.960 4.350 0.003 0.000 0.274 76 E C -1.654 175.050 176.600 0.174 0.000 0.930 76 E CA -0.496 55.944 56.400 0.067 0.000 0.770 76 E CB 1.303 31.046 29.700 0.072 0.000 1.104 76 E HN 0.715 nan 8.360 nan 0.000 0.403 77 Y N 0.416 120.856 120.300 0.235 0.000 2.638 77 Y HA 0.611 5.163 4.550 0.003 0.000 0.335 77 Y C -1.717 174.327 175.900 0.240 0.000 1.155 77 Y CA -1.301 56.934 58.100 0.226 0.000 1.046 77 Y CB 0.755 39.368 38.460 0.255 0.000 1.303 77 Y HN 0.064 nan 8.280 nan 0.000 0.460 78 V N 3.183 123.396 119.914 0.499 0.000 2.409 78 V HA 0.483 4.605 4.120 0.003 0.000 0.291 78 V C -0.007 176.247 176.094 0.267 0.000 1.020 78 V CA -1.021 61.511 62.300 0.386 0.000 0.848 78 V CB 1.411 33.383 31.823 0.248 0.000 0.990 78 V HN 0.765 nan 8.190 nan 0.000 0.430 79 R N 3.515 124.090 120.500 0.127 0.000 2.623 79 R HA 0.287 4.629 4.340 0.003 0.000 0.271 79 R C -0.525 175.740 176.300 -0.058 0.000 1.043 79 R CA -0.147 55.926 56.100 -0.045 0.000 1.083 79 R CB 0.453 30.631 30.300 -0.203 0.000 0.974 79 R HN 0.593 nan 8.270 nan 0.000 0.436 80 Q N 1.991 121.692 119.800 -0.164 0.000 2.423 80 Q HA 0.397 4.738 4.340 0.003 0.000 0.278 80 Q C -2.347 173.520 176.000 -0.222 0.000 1.097 80 Q CA -2.325 53.389 55.803 -0.148 0.000 0.809 80 Q CB 1.806 30.478 28.738 -0.110 0.000 1.391 80 Q HN 0.366 nan 8.270 nan 0.000 0.428 81 P HA -0.071 nan 4.420 nan 0.000 0.266 81 P C -0.729 176.414 177.300 -0.260 0.000 1.186 81 P CA 0.626 63.595 63.100 -0.219 0.000 0.767 81 P CB 0.307 31.921 31.700 -0.143 0.000 0.820 82 E N 0.499 120.485 120.200 -0.356 0.000 2.442 82 E HA -0.218 4.134 4.350 0.003 0.000 0.256 82 E C -0.613 175.849 176.600 -0.231 0.000 1.095 82 E CA 0.015 56.234 56.400 -0.300 0.000 0.747 82 E CB -2.296 27.324 29.700 -0.133 0.000 1.310 82 E HN 0.405 nan 8.360 nan 0.000 0.396 83 F N -1.821 117.980 119.950 -0.249 0.000 3.067 83 F HA -0.311 4.217 4.527 0.003 0.000 0.279 83 F C 0.700 176.081 175.800 -0.698 0.000 0.945 83 F CA 1.623 59.386 58.000 -0.395 0.000 0.948 83 F CB -1.295 37.578 39.000 -0.211 0.000 0.898 83 F HN 0.068 nan 8.300 nan 0.000 0.746 84 K N -0.553 119.474 120.400 -0.622 0.000 2.221 84 K HA 0.745 5.067 4.320 0.003 0.000 0.243 84 K C -0.999 175.060 176.600 -0.902 0.000 0.968 84 K CA -0.929 54.967 56.287 -0.651 0.000 0.846 84 K CB 1.868 34.220 32.500 -0.247 0.000 1.141 84 K HN 0.035 nan 8.250 nan 0.000 0.434 85 Y N -0.363 119.869 120.300 -0.112 0.000 2.346 85 Y HA 0.216 4.768 4.550 0.002 0.000 0.332 85 Y C -0.272 175.635 175.900 0.011 0.000 0.985 85 Y CA -1.000 56.999 58.100 -0.168 0.000 1.112 85 Y CB 1.932 40.102 38.460 -0.483 0.000 1.170 85 Y HN 0.359 nan 8.280 nan 0.000 0.447 86 T N 3.998 118.665 114.554 0.189 0.000 2.739 86 T HA 0.282 4.633 4.350 0.003 0.000 0.298 86 T C 0.018 174.881 174.700 0.272 0.000 0.929 86 T CA -0.372 61.844 62.100 0.194 0.000 1.014 86 T CB -0.085 68.874 68.868 0.153 0.000 0.914 86 T HN 0.339 nan 8.240 nan 0.000 0.509 87 V N 6.336 126.395 119.914 0.242 0.000 2.455 87 V HA 0.154 4.276 4.120 0.003 0.000 0.273 87 V C 1.256 177.464 176.094 0.191 0.000 1.045 87 V CA 0.058 62.510 62.300 0.253 0.000 0.976 87 V CB 0.807 32.729 31.823 0.165 0.000 0.993 87 V HN 0.874 nan 8.190 nan 0.000 0.475 88 L N 3.794 125.132 121.223 0.192 0.000 2.298 88 L HA 0.180 4.522 4.340 0.003 0.000 0.209 88 L C 0.661 177.599 176.870 0.114 0.000 1.084 88 L CA 0.589 55.513 54.840 0.140 0.000 0.816 88 L CB 0.402 42.535 42.059 0.124 0.000 0.967 88 L HN 0.838 nan 8.230 nan 0.000 0.460 89 S N -0.996 114.773 115.700 0.115 0.000 2.543 89 S HA 0.587 5.058 4.470 0.003 0.000 0.274 89 S C -0.935 173.718 174.600 0.089 0.000 1.149 89 S CA -0.786 57.465 58.200 0.086 0.000 0.866 89 S CB 1.836 65.066 63.200 0.049 0.000 1.111 89 S HN -0.010 nan 8.310 nan 0.000 0.457 90 I N 1.293 121.905 120.570 0.070 0.000 2.545 90 I HA 0.591 4.763 4.170 0.003 0.000 0.292 90 I C -0.575 175.427 176.117 -0.192 0.000 1.040 90 I CA -0.511 60.816 61.300 0.045 0.000 1.068 90 I CB 2.251 40.351 38.000 0.166 0.000 1.251 90 I HN 0.649 nan 8.210 nan 0.000 0.424 91 K N 3.921 124.104 120.400 -0.360 0.000 2.507 91 K HA 0.658 4.980 4.320 0.003 0.000 0.251 91 K C -0.853 175.250 176.600 -0.829 0.000 0.943 91 K CA -0.474 55.416 56.287 -0.662 0.000 0.794 91 K CB 2.125 34.419 32.500 -0.343 0.000 1.188 91 K HN 0.818 nan 8.250 nan 0.000 0.428 92 G N 2.307 110.203 108.800 -1.507 0.000 2.415 92 G HA2 0.629 4.591 3.960 0.003 0.000 0.327 92 G HA3 0.629 4.591 3.960 0.003 0.000 0.327 92 G C -0.951 173.589 174.900 -0.599 0.000 1.182 92 G CA -0.536 43.691 45.100 -1.455 0.000 0.924 92 G HN 0.407 nan 8.290 nan 0.000 0.470 93 V N 0.041 119.951 119.914 -0.005 0.000 3.114 93 V HA 0.588 4.709 4.120 0.003 0.000 0.308 93 V C -0.618 175.675 176.094 0.332 0.000 1.168 93 V CA -1.674 60.740 62.300 0.191 0.000 1.015 93 V CB 1.895 33.769 31.823 0.085 0.000 1.050 93 V HN 0.674 nan 8.190 nan 0.000 0.433 94 N N 0.652 119.468 118.700 0.194 0.000 2.443 94 N HA 0.725 5.466 4.740 0.003 0.000 0.295 94 N C -1.266 174.257 175.510 0.022 0.000 1.076 94 N CA -0.491 52.585 53.050 0.043 0.000 0.919 94 N CB 1.849 40.310 38.487 -0.043 0.000 1.176 94 N HN 0.983 nan 8.380 nan 0.000 0.487 95 D N -0.570 119.752 120.400 -0.130 0.000 2.583 95 D HA 0.429 5.071 4.640 0.003 0.000 0.248 95 D C -1.223 174.974 176.300 -0.172 0.000 1.209 95 D CA -0.521 53.501 54.000 0.037 0.000 0.848 95 D CB 1.561 42.429 40.800 0.114 0.000 1.431 95 D HN 0.268 nan 8.370 nan 0.000 0.436 96 W N 0.000 121.329 121.300 0.049 0.000 2.388 96 W HA 0.000 4.661 4.660 0.002 0.000 0.303 96 W CA 0.000 57.367 57.345 0.036 0.000 1.226 96 W CB 0.000 29.477 29.460 0.028 0.000 1.126 96 W HN 0.000 nan 8.180 nan 0.000 0.535