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 2vlq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKHSISDY TEAEFLQLVT TICNADTSSE EELVKLVTHF EEMTEHPSGS DATA SEQUENCE DLIYYPKEGD DDSPSGIVNT VKQWRAANGK SGFK 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 E N 1.901 122.143 120.200 0.071 0.000 2.397 2 E HA 0.704 5.053 4.350 -0.000 0.000 0.293 2 E C -1.756 174.881 176.600 0.062 0.000 0.930 2 E CA -0.567 55.883 56.400 0.082 0.000 0.793 2 E CB 1.566 31.363 29.700 0.161 0.000 1.259 2 E HN 0.968 nan 8.360 nan 0.000 0.406 3 L N 3.043 124.270 121.223 0.007 0.000 2.452 3 L HA 0.257 4.597 4.340 -0.000 0.000 0.267 3 L C 0.790 177.655 176.870 -0.010 0.000 1.188 3 L CA -0.164 54.670 54.840 -0.009 0.000 0.821 3 L CB 0.378 42.412 42.059 -0.043 0.000 1.102 3 L HN 0.513 nan 8.230 nan 0.000 0.470 4 K N 1.396 121.813 120.400 0.028 0.000 2.530 4 K HA -0.064 4.255 4.320 -0.000 0.000 0.280 4 K C -0.479 176.135 176.600 0.022 0.000 1.004 4 K CA -0.104 56.228 56.287 0.074 0.000 1.071 4 K CB 0.214 32.750 32.500 0.060 0.000 0.876 4 K HN 0.393 nan 8.250 nan 0.000 0.487 5 H N 1.195 120.272 119.070 0.012 0.000 2.764 5 H HA 0.059 4.615 4.556 -0.001 0.000 0.341 5 H C -0.156 175.209 175.328 0.061 0.000 1.072 5 H CA 0.387 56.449 56.048 0.024 0.000 1.444 5 H CB 1.317 31.071 29.762 -0.013 0.000 1.458 5 H HN 0.458 nan 8.280 nan 0.000 0.572 6 S N 2.922 118.725 115.700 0.172 0.000 2.454 6 S HA 0.216 4.686 4.470 -0.000 0.000 0.306 6 S C 1.214 175.931 174.600 0.195 0.000 1.100 6 S CA -0.829 57.445 58.200 0.123 0.000 1.087 6 S CB 0.493 63.730 63.200 0.062 0.000 1.019 6 S HN 0.730 nan 8.310 nan 0.000 0.480 7 I N 4.474 125.086 120.570 0.070 0.000 2.676 7 I HA -0.082 4.087 4.170 -0.000 0.000 0.259 7 I C 1.864 178.063 176.117 0.136 0.000 1.194 7 I CA 1.236 62.552 61.300 0.027 0.000 1.473 7 I CB -0.008 37.811 38.000 -0.301 0.000 1.096 7 I HN 0.803 nan 8.210 nan 0.000 0.443 8 S N -1.108 114.634 115.700 0.071 0.000 2.603 8 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 8 S C 1.104 175.775 174.600 0.119 0.000 0.967 8 S CA 0.123 58.365 58.200 0.069 0.000 0.920 8 S CB -0.268 62.932 63.200 0.001 0.000 0.773 8 S HN 0.383 nan 8.310 nan 0.000 0.529 9 D N 0.401 120.901 120.400 0.166 0.000 2.355 9 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 9 D C -0.649 175.636 176.300 -0.026 0.000 1.004 9 D CA 0.480 54.509 54.000 0.049 0.000 0.880 9 D CB 0.010 40.793 40.800 -0.027 0.000 0.911 9 D HN 0.470 nan 8.370 nan 0.000 0.528 10 Y N 0.438 120.834 120.300 0.159 0.000 2.377 10 Y HA 0.238 4.788 4.550 -0.000 0.000 0.339 10 Y C 1.119 177.155 175.900 0.227 0.000 1.011 10 Y CA -1.271 56.954 58.100 0.208 0.000 1.093 10 Y CB 1.200 39.851 38.460 0.318 0.000 1.201 10 Y HN -0.282 nan 8.280 nan 0.000 0.455 11 T N -2.076 112.634 114.554 0.260 0.000 2.813 11 T HA 0.077 4.427 4.350 -0.000 0.000 0.297 11 T C 1.144 175.822 174.700 -0.036 0.000 1.036 11 T CA -0.366 61.824 62.100 0.150 0.000 1.044 11 T CB 1.005 69.916 68.868 0.072 0.000 0.993 11 T HN 0.874 nan 8.240 nan 0.000 0.535 12 E N 0.729 120.741 120.200 -0.313 0.000 2.085 12 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 12 E C 2.321 178.738 176.600 -0.304 0.000 0.994 12 E CA 1.172 57.085 56.400 -0.811 0.000 0.801 12 E CB -0.613 28.725 29.700 -0.602 0.000 0.743 12 E HN 0.814 nan 8.360 nan 0.000 0.453 13 A N 1.084 123.832 122.820 -0.120 0.000 1.883 13 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 13 A C 1.966 179.560 177.584 0.015 0.000 1.186 13 A CA 1.814 53.827 52.037 -0.040 0.000 0.624 13 A CB -0.593 18.400 19.000 -0.012 0.000 0.822 13 A HN 0.346 nan 8.150 nan 0.000 0.444 14 E N -1.617 118.635 120.200 0.086 0.000 2.077 14 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 14 E C 1.778 178.525 176.600 0.246 0.000 0.989 14 E CA 1.291 57.809 56.400 0.197 0.000 0.800 14 E CB -0.259 29.630 29.700 0.315 0.000 0.746 14 E HN 0.664 nan 8.360 nan 0.000 0.452 15 F N 1.168 121.147 119.950 0.048 0.000 2.186 15 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 15 F C 2.083 177.867 175.800 -0.028 0.000 1.090 15 F CA 0.811 58.797 58.000 -0.023 0.000 1.307 15 F CB -0.153 38.815 39.000 -0.053 0.000 1.019 15 F HN -0.003 nan 8.300 nan 0.000 0.489 16 L N 0.405 121.608 121.223 -0.034 0.000 2.046 16 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 16 L C 2.314 179.117 176.870 -0.112 0.000 1.077 16 L CA 1.774 56.559 54.840 -0.091 0.000 0.747 16 L CB -0.967 41.061 42.059 -0.051 0.000 0.896 16 L HN 0.137 nan 8.230 nan 0.000 0.432 17 Q N -0.662 119.103 119.800 -0.058 0.000 2.084 17 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 17 Q C 2.271 178.220 176.000 -0.085 0.000 0.978 17 Q CA 1.918 57.692 55.803 -0.048 0.000 0.844 17 Q CB -0.637 28.102 28.738 0.003 0.000 0.898 17 Q HN 0.545 nan 8.270 nan 0.000 0.426 18 L N 0.035 121.190 121.223 -0.114 0.000 2.027 18 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 18 L C 2.175 178.891 176.870 -0.257 0.000 1.074 18 L CA 1.362 56.112 54.840 -0.149 0.000 0.745 18 L CB -0.609 41.349 42.059 -0.167 0.000 0.898 18 L HN -0.081 nan 8.230 nan 0.000 0.433 19 V N -0.389 119.288 119.914 -0.395 0.000 2.407 19 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 19 V C 2.475 178.396 176.094 -0.289 0.000 1.055 19 V CA 2.147 64.201 62.300 -0.411 0.000 1.049 19 V CB -1.080 30.493 31.823 -0.416 0.000 0.662 19 V HN 0.570 nan 8.190 nan 0.000 0.455 20 T N -0.626 113.805 114.554 -0.205 0.000 2.821 20 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 20 T C 1.978 176.596 174.700 -0.137 0.000 1.046 20 T CA 1.954 63.963 62.100 -0.151 0.000 1.139 20 T CB -0.330 68.475 68.868 -0.105 0.000 0.871 20 T HN 0.527 nan 8.240 nan 0.000 0.454 21 T N 2.151 116.631 114.554 -0.124 0.000 2.746 21 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 21 T C 1.950 176.582 174.700 -0.114 0.000 1.039 21 T CA 0.940 62.984 62.100 -0.093 0.000 1.142 21 T CB -0.389 68.438 68.868 -0.069 0.000 0.866 21 T HN 0.329 nan 8.240 nan 0.000 0.444 22 I N 0.582 121.051 120.570 -0.169 0.000 2.179 22 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 22 I C 2.627 178.625 176.117 -0.199 0.000 1.088 22 I CA 0.920 62.105 61.300 -0.192 0.000 1.357 22 I CB -0.409 37.400 38.000 -0.320 0.000 1.051 22 I HN 0.320 nan 8.210 nan 0.000 0.409 23 C N 0.772 119.924 119.300 -0.247 0.000 2.422 23 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 23 C C 2.357 177.264 174.990 -0.137 0.000 1.305 23 C CA 0.775 59.652 59.018 -0.236 0.000 1.757 23 C CB -1.371 26.230 27.740 -0.231 0.000 1.962 23 C HN 0.536 nan 8.230 nan 0.000 0.499 24 N N 0.494 119.128 118.700 -0.109 0.000 2.412 24 N HA 0.151 4.891 4.740 -0.000 0.000 0.184 24 N C 1.039 176.519 175.510 -0.051 0.000 1.101 24 N CA 0.933 53.940 53.050 -0.072 0.000 0.881 24 N CB -0.272 38.176 38.487 -0.064 0.000 0.969 24 N HN 0.429 nan 8.380 nan 0.000 0.459 25 A N 0.688 123.479 122.820 -0.049 0.000 2.687 25 A HA -0.190 4.130 4.320 -0.000 0.000 0.299 25 A C -0.367 177.200 177.584 -0.029 0.000 1.497 25 A CA 0.590 52.610 52.037 -0.028 0.000 0.751 25 A CB -1.902 17.092 19.000 -0.010 0.000 1.048 25 A HN 0.165 nan 8.150 nan 0.000 0.464 26 D N 1.272 121.650 120.400 -0.036 0.000 2.994 26 D HA 0.287 4.927 4.640 -0.000 0.000 0.240 26 D C 0.972 177.259 176.300 -0.021 0.000 1.195 26 D CA 1.243 55.226 54.000 -0.028 0.000 0.957 26 D CB -0.126 40.655 40.800 -0.032 0.000 1.105 26 D HN 0.841 nan 8.370 nan 0.000 0.477 27 T N -3.909 110.634 114.554 -0.018 0.000 2.940 27 T HA 0.336 4.686 4.350 -0.000 0.000 0.288 27 T C 1.460 176.154 174.700 -0.009 0.000 1.045 27 T CA -0.662 61.431 62.100 -0.013 0.000 1.018 27 T CB 1.697 70.556 68.868 -0.015 0.000 1.151 27 T HN -0.052 nan 8.240 nan 0.000 0.529 28 S N 0.149 115.846 115.700 -0.005 0.000 2.453 28 S HA 0.200 4.669 4.470 -0.000 0.000 0.231 28 S C 0.918 175.514 174.600 -0.006 0.000 1.005 28 S CA 0.332 58.530 58.200 -0.004 0.000 0.949 28 S CB -0.690 62.511 63.200 0.001 0.000 0.774 28 S HN 1.433 nan 8.310 nan 0.000 0.510 29 S N -0.748 114.947 115.700 -0.008 0.000 2.615 29 S HA 0.438 4.907 4.470 -0.000 0.000 0.269 29 S C 0.217 174.807 174.600 -0.015 0.000 1.161 29 S CA -0.472 57.721 58.200 -0.011 0.000 0.817 29 S CB 1.319 64.514 63.200 -0.008 0.000 1.131 29 S HN 0.136 nan 8.310 nan 0.000 0.467 30 E N 0.604 120.793 120.200 -0.018 0.000 2.106 30 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 30 E C 1.599 178.184 176.600 -0.026 0.000 0.984 30 E CA 1.427 57.813 56.400 -0.023 0.000 0.806 30 E CB -0.188 29.496 29.700 -0.027 0.000 0.750 30 E HN 0.771 nan 8.360 nan 0.000 0.458 31 E N 0.602 120.789 120.200 -0.022 0.000 2.085 31 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 31 E C 2.037 178.619 176.600 -0.031 0.000 0.994 31 E CA 1.468 57.853 56.400 -0.024 0.000 0.801 31 E CB -0.060 29.631 29.700 -0.016 0.000 0.743 31 E HN 0.330 nan 8.360 nan 0.000 0.453 32 E N 0.002 120.188 120.200 -0.024 0.000 2.110 32 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 32 E C 2.191 178.767 176.600 -0.039 0.000 0.988 32 E CA 0.875 57.259 56.400 -0.026 0.000 0.804 32 E CB -0.072 29.622 29.700 -0.011 0.000 0.745 32 E HN 0.259 nan 8.360 nan 0.000 0.458 33 L N 0.411 121.615 121.223 -0.032 0.000 2.017 33 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 33 L C 2.234 179.082 176.870 -0.036 0.000 1.073 33 L CA 1.398 56.221 54.840 -0.029 0.000 0.745 33 L CB -0.485 41.565 42.059 -0.014 0.000 0.894 33 L HN 0.056 nan 8.230 nan 0.000 0.432 34 V N -0.280 119.610 119.914 -0.041 0.000 2.515 34 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 34 V C 2.613 178.656 176.094 -0.084 0.000 1.058 34 V CA 1.779 64.053 62.300 -0.043 0.000 1.064 34 V CB -0.705 31.094 31.823 -0.040 0.000 0.675 34 V HN 0.478 nan 8.190 nan 0.000 0.461 35 K N 0.530 120.853 120.400 -0.128 0.000 2.057 35 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 35 K C 1.926 178.277 176.600 -0.415 0.000 1.049 35 K CA 1.666 57.786 56.287 -0.278 0.000 0.931 35 K CB -0.381 31.985 32.500 -0.224 0.000 0.714 35 K HN 0.407 nan 8.250 nan 0.000 0.440 36 L N -0.252 120.850 121.223 -0.203 0.000 2.056 36 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 36 L C 2.232 179.083 176.870 -0.032 0.000 1.078 36 L CA 0.754 55.529 54.840 -0.107 0.000 0.749 36 L CB -0.405 41.627 42.059 -0.046 0.000 0.901 36 L HN 0.015 nan 8.230 nan 0.000 0.433 37 V N -0.385 119.515 119.914 -0.024 0.000 2.343 37 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 37 V C 2.579 178.753 176.094 0.134 0.000 1.051 37 V CA 2.351 64.686 62.300 0.058 0.000 1.036 37 V CB -0.789 31.082 31.823 0.080 0.000 0.654 37 V HN 0.477 nan 8.190 nan 0.000 0.451 38 T N -1.109 113.459 114.554 0.023 0.000 2.684 38 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 38 T C 1.684 176.457 174.700 0.121 0.000 1.036 38 T CA 2.101 64.226 62.100 0.042 0.000 1.148 38 T CB -0.428 68.410 68.868 -0.049 0.000 0.863 38 T HN 0.669 nan 8.240 nan 0.000 0.436 39 H N -0.602 118.468 119.070 -0.000 0.000 2.353 39 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 39 H C 2.121 177.476 175.328 0.045 0.000 1.090 39 H CA 1.358 57.345 56.048 -0.102 0.000 1.327 39 H CB -0.248 29.321 29.762 -0.322 0.000 1.383 39 H HN 0.333 nan 8.280 nan 0.000 0.508 40 F N 2.162 122.164 119.950 0.088 0.000 2.095 40 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 40 F C 2.165 178.041 175.800 0.127 0.000 1.104 40 F CA 1.646 59.707 58.000 0.102 0.000 1.232 40 F CB -0.122 38.878 39.000 -0.000 0.000 0.987 40 F HN 0.093 nan 8.300 nan 0.000 0.475 41 E N 0.077 120.394 120.200 0.195 0.000 2.085 41 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 41 E C 2.094 178.686 176.600 -0.013 0.000 0.994 41 E CA 1.725 58.154 56.400 0.049 0.000 0.801 41 E CB -0.311 29.478 29.700 0.148 0.000 0.743 41 E HN 0.618 nan 8.360 nan 0.000 0.453 42 E N 0.101 120.341 120.200 0.065 0.000 2.077 42 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 42 E C 2.121 178.742 176.600 0.035 0.000 0.989 42 E CA 1.049 57.497 56.400 0.079 0.000 0.800 42 E CB 0.009 29.805 29.700 0.161 0.000 0.746 42 E HN 0.234 nan 8.360 nan 0.000 0.452 43 M N 0.392 119.996 119.600 0.007 0.000 2.123 43 M HA -0.097 4.382 4.480 -0.000 0.000 0.263 43 M C 2.716 178.920 176.300 -0.161 0.000 1.069 43 M CA 1.766 57.038 55.300 -0.047 0.000 1.133 43 M CB -1.423 31.157 32.600 -0.034 0.000 1.356 43 M HN 0.218 nan 8.290 nan 0.000 0.415 44 T N -1.850 112.543 114.554 -0.269 0.000 2.867 44 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 44 T C 0.774 175.428 174.700 -0.077 0.000 1.057 44 T CA 1.264 63.204 62.100 -0.267 0.000 1.136 44 T CB -0.355 68.249 68.868 -0.440 0.000 0.874 44 T HN 0.567 nan 8.240 nan 0.000 0.466 45 E N -0.414 119.748 120.200 -0.063 0.000 3.170 45 E HA -0.262 4.088 4.350 -0.000 0.000 0.284 45 E C 0.005 176.552 176.600 -0.089 0.000 0.967 45 E CA 0.683 57.093 56.400 0.016 0.000 0.919 45 E CB -2.328 27.443 29.700 0.119 0.000 1.469 45 E HN 0.912 nan 8.360 nan 0.000 0.444 46 H N 0.563 119.382 119.070 -0.418 0.000 2.646 46 H HA 0.116 4.672 4.556 -0.001 0.000 0.325 46 H C -1.162 173.895 175.328 -0.452 0.000 1.075 46 H CA -1.645 53.871 56.048 -0.885 0.000 1.421 46 H CB 1.061 30.283 29.762 -0.901 0.000 1.461 46 H HN -0.169 nan 8.280 nan 0.000 0.525 47 P HA -0.114 nan 4.420 nan 0.000 0.222 47 P C 0.823 178.150 177.300 0.046 0.000 1.147 47 P CA 0.879 63.922 63.100 -0.094 0.000 0.790 47 P CB 0.395 32.035 31.700 -0.100 0.000 0.780 48 S N -1.038 114.799 115.700 0.229 0.000 2.522 48 S HA 0.228 4.698 4.470 -0.000 0.000 0.227 48 S C 1.492 176.140 174.600 0.081 0.000 0.986 48 S CA 0.660 58.935 58.200 0.125 0.000 0.929 48 S CB -0.766 62.468 63.200 0.058 0.000 0.769 48 S HN 0.477 nan 8.310 nan 0.000 0.529 49 G N 2.025 110.874 108.800 0.082 0.000 2.596 49 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.295 49 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.295 49 G C 1.064 176.087 174.900 0.205 0.000 1.240 49 G CA 0.707 45.878 45.100 0.119 0.000 0.985 49 G HN 0.897 nan 8.290 nan 0.000 0.555 50 S N 0.105 115.940 115.700 0.224 0.000 2.500 50 S HA -0.048 4.422 4.470 -0.000 0.000 0.239 50 S C 1.541 176.294 174.600 0.254 0.000 0.989 50 S CA 1.963 60.320 58.200 0.262 0.000 0.951 50 S CB -0.115 63.262 63.200 0.296 0.000 0.759 50 S HN 0.558 nan 8.310 nan 0.000 0.523 51 D N 2.102 122.629 120.400 0.212 0.000 2.218 51 D HA 0.006 4.646 4.640 -0.000 0.000 0.204 51 D C 1.791 178.150 176.300 0.098 0.000 0.976 51 D CA 0.702 54.843 54.000 0.235 0.000 0.853 51 D CB -0.427 40.474 40.800 0.168 0.000 0.939 51 D HN 0.416 nan 8.370 nan 0.000 0.481 52 L N 0.093 121.326 121.223 0.018 0.000 2.129 52 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 52 L C 2.224 179.016 176.870 -0.131 0.000 1.087 52 L CA 0.891 55.697 54.840 -0.056 0.000 0.757 52 L CB -0.287 41.775 42.059 0.006 0.000 0.896 52 L HN 0.085 nan 8.230 nan 0.000 0.434 53 I N -2.516 117.903 120.570 -0.253 0.000 2.494 53 I HA -0.186 3.984 4.170 -0.000 0.000 0.250 53 I C 1.791 177.552 176.117 -0.594 0.000 1.112 53 I CA 0.926 61.885 61.300 -0.569 0.000 1.438 53 I CB 0.040 37.451 38.000 -0.981 0.000 1.111 53 I HN 0.077 nan 8.210 nan 0.000 0.431 54 Y N -1.447 118.748 120.300 -0.176 0.000 2.498 54 Y HA 0.160 4.710 4.550 -0.000 0.000 0.259 54 Y C 0.097 175.575 175.900 -0.703 0.000 1.086 54 Y CA -0.089 57.782 58.100 -0.380 0.000 1.287 54 Y CB 0.349 38.625 38.460 -0.306 0.000 1.146 54 Y HN 0.000 nan 8.280 nan 0.000 0.523 55 Y N 1.081 121.426 120.300 0.074 0.000 2.477 55 Y HA 0.354 4.904 4.550 0.000 0.000 0.340 55 Y C -2.575 173.329 175.900 0.006 0.000 0.987 55 Y CA -3.030 55.095 58.100 0.041 0.000 1.127 55 Y CB 0.216 38.704 38.460 0.046 0.000 1.139 55 Y HN -0.114 nan 8.280 nan 0.000 0.637 56 P HA 0.081 nan 4.420 nan 0.000 0.272 56 P C 0.079 177.403 177.300 0.042 0.000 1.223 56 P CA -0.267 62.842 63.100 0.014 0.000 0.784 56 P CB 1.150 32.833 31.700 -0.030 0.000 0.923 57 K N 0.192 120.614 120.400 0.037 0.000 2.414 57 K HA 0.297 4.617 4.320 -0.000 0.000 0.272 57 K C 0.813 177.434 176.600 0.035 0.000 0.993 57 K CA 0.153 56.467 56.287 0.045 0.000 0.964 57 K CB -0.813 31.716 32.500 0.048 0.000 0.925 57 K HN 0.757 nan 8.250 nan 0.000 0.487 58 E N 0.129 120.350 120.200 0.036 0.000 2.529 58 E HA 0.309 4.659 4.350 -0.000 0.000 0.259 58 E C 1.397 178.013 176.600 0.027 0.000 0.966 58 E CA 0.437 56.854 56.400 0.028 0.000 0.937 58 E CB -0.802 nan 29.700 nan 0.000 0.923 58 E HN 1.301 nan 8.360 nan 0.000 0.468 59 G N 2.384 111.196 108.800 0.020 0.000 2.217 59 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 59 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 59 G C 0.212 175.125 174.900 0.022 0.000 0.990 59 G CA 0.230 45.343 45.100 0.021 0.000 0.627 59 G HN 0.749 nan 8.290 nan 0.000 0.522 60 D N 1.009 121.421 120.400 0.020 0.000 2.264 60 D HA 0.478 5.118 4.640 -0.000 0.000 0.249 60 D C -0.254 176.048 176.300 0.003 0.000 1.070 60 D CA -0.238 53.773 54.000 0.018 0.000 0.912 60 D CB 1.276 42.085 40.800 0.016 0.000 1.193 60 D HN 0.156 nan 8.370 nan 0.000 0.427 61 D N 0.834 121.237 120.400 0.005 0.000 2.339 61 D HA 0.031 4.671 4.640 -0.000 0.000 0.241 61 D C -0.103 176.182 176.300 -0.025 0.000 1.183 61 D CA -0.467 53.529 54.000 -0.007 0.000 0.859 61 D CB 0.613 41.416 40.800 0.005 0.000 1.067 61 D HN 0.237 nan 8.370 nan 0.000 0.484 62 D N 1.358 121.730 120.400 -0.048 0.000 2.395 62 D HA -0.010 4.629 4.640 -0.000 0.000 0.226 62 D C 0.226 176.464 176.300 -0.103 0.000 1.146 62 D CA -0.426 53.523 54.000 -0.085 0.000 0.830 62 D CB -0.445 40.289 40.800 -0.110 0.000 0.958 62 D HN 0.177 nan 8.370 nan 0.000 0.501 63 S N -0.430 115.226 115.700 -0.073 0.000 2.614 63 S HA 0.270 4.739 4.470 -0.000 0.000 0.265 63 S C -1.564 172.986 174.600 -0.084 0.000 1.303 63 S CA -0.883 57.271 58.200 -0.077 0.000 1.000 63 S CB 1.559 64.729 63.200 -0.051 0.000 0.935 63 S HN -0.212 nan 8.310 nan 0.000 0.551 64 P HA -0.155 nan 4.420 nan 0.000 0.215 64 P C 1.953 179.227 177.300 -0.044 0.000 1.157 64 P CA 2.012 65.051 63.100 -0.102 0.000 0.874 64 P CB -0.250 31.384 31.700 -0.110 0.000 0.790 65 S N -1.092 114.593 115.700 -0.025 0.000 2.382 65 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 65 S C 2.312 176.933 174.600 0.035 0.000 1.027 65 S CA 1.413 59.618 58.200 0.009 0.000 0.991 65 S CB -1.924 61.278 63.200 0.003 0.000 0.823 65 S HN 0.197 nan 8.310 nan 0.000 0.469 66 G N 1.932 110.741 108.800 0.015 0.000 2.446 66 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 66 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 66 G C 1.422 176.353 174.900 0.052 0.000 1.168 66 G CA 1.064 46.180 45.100 0.026 0.000 0.771 66 G HN 0.579 nan 8.290 nan 0.000 0.551 67 I N 0.238 120.830 120.570 0.037 0.000 2.252 67 I HA -0.128 4.041 4.170 -0.000 0.000 0.245 67 I C 2.780 179.028 176.117 0.218 0.000 1.102 67 I CA 0.367 61.719 61.300 0.085 0.000 1.385 67 I CB -0.205 37.796 38.000 0.003 0.000 1.064 67 I HN 0.022 nan 8.210 nan 0.000 0.414 68 V N 1.195 121.246 119.914 0.228 0.000 2.332 68 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 68 V C 2.285 178.569 176.094 0.317 0.000 1.055 68 V CA 2.313 64.840 62.300 0.378 0.000 1.038 68 V CB -0.943 31.050 31.823 0.283 0.000 0.651 68 V HN 0.576 nan 8.190 nan 0.000 0.450 69 N N -0.215 118.606 118.700 0.202 0.000 2.188 69 N HA -0.166 4.573 4.740 -0.000 0.000 0.184 69 N C 1.797 177.414 175.510 0.178 0.000 1.018 69 N CA 1.905 55.060 53.050 0.175 0.000 0.858 69 N CB 0.026 38.583 38.487 0.117 0.000 0.989 69 N HN 0.472 nan 8.380 nan 0.000 0.426 70 T N 0.695 115.347 114.554 0.165 0.000 2.746 70 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 70 T C 2.022 176.856 174.700 0.224 0.000 1.039 70 T CA 1.052 63.250 62.100 0.164 0.000 1.142 70 T CB -0.183 68.748 68.868 0.104 0.000 0.866 70 T HN 0.040 nan 8.240 nan 0.000 0.444 71 V N 1.344 121.398 119.914 0.234 0.000 2.358 71 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 71 V C 2.482 178.700 176.094 0.206 0.000 1.047 71 V CA 1.653 64.093 62.300 0.232 0.000 1.035 71 V CB -0.495 31.465 31.823 0.227 0.000 0.658 71 V HN 0.433 nan 8.190 nan 0.000 0.452 72 K N -0.257 120.262 120.400 0.197 0.000 2.026 72 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 72 K C 2.263 178.923 176.600 0.100 0.000 1.048 72 K CA 1.842 58.202 56.287 0.121 0.000 0.929 72 K CB -0.128 32.524 32.500 0.253 0.000 0.713 72 K HN 0.535 nan 8.250 nan 0.000 0.439 73 Q N -0.925 118.965 119.800 0.149 0.000 2.079 73 Q HA -0.203 4.136 4.340 -0.000 0.000 0.200 73 Q C 1.845 177.924 176.000 0.132 0.000 0.974 73 Q CA 1.747 57.622 55.803 0.120 0.000 0.840 73 Q CB -0.244 28.569 28.738 0.125 0.000 0.898 73 Q HN 0.488 nan 8.270 nan 0.000 0.430 74 W N 1.728 123.055 121.300 0.046 0.000 2.358 74 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 74 W C 1.960 178.465 176.519 -0.022 0.000 1.208 74 W CA 1.308 58.678 57.345 0.041 0.000 1.274 74 W CB 0.086 29.636 29.460 0.151 0.000 1.138 74 W HN -0.079 nan 8.180 nan 0.000 0.515 75 R N 0.044 120.604 120.500 0.100 0.000 2.081 75 R HA -0.136 4.203 4.340 -0.000 0.000 0.235 75 R C 2.437 178.585 176.300 -0.253 0.000 1.131 75 R CA 1.571 57.574 56.100 -0.161 0.000 0.960 75 R CB -1.040 29.212 30.300 -0.082 0.000 0.856 75 R HN 0.251 nan 8.270 nan 0.000 0.436 76 A N 1.422 124.151 122.820 -0.153 0.000 1.883 76 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 76 A C 2.368 179.844 177.584 -0.180 0.000 1.186 76 A CA 1.798 53.754 52.037 -0.134 0.000 0.624 76 A CB -0.687 18.275 19.000 -0.064 0.000 0.822 76 A HN 0.405 nan 8.150 nan 0.000 0.444 77 A N -0.580 122.108 122.820 -0.220 0.000 2.067 77 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 77 A C 1.460 178.842 177.584 -0.337 0.000 1.158 77 A CA 1.598 53.493 52.037 -0.237 0.000 0.661 77 A CB -0.490 18.384 19.000 -0.210 0.000 0.801 77 A HN 0.622 nan 8.150 nan 0.000 0.452 78 N N -1.341 117.058 118.700 -0.502 0.000 2.234 78 N HA 0.362 5.102 4.740 -0.000 0.000 0.227 78 N C 0.721 176.014 175.510 -0.361 0.000 1.151 78 N CA 0.668 53.394 53.050 -0.540 0.000 0.865 78 N CB 0.725 38.603 38.487 -1.016 0.000 1.066 78 N HN 0.452 nan 8.380 nan 0.000 0.515 79 G N 0.723 109.364 108.800 -0.266 0.000 2.198 79 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 79 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 79 G C -0.050 174.748 174.900 -0.169 0.000 1.025 79 G CA 0.366 45.358 45.100 -0.181 0.000 0.769 79 G HN 0.297 nan 8.290 nan 0.000 0.507 80 K N 0.310 120.587 120.400 -0.205 0.000 2.106 80 K HA 0.615 4.935 4.320 -0.000 0.000 0.246 80 K C 1.104 177.615 176.600 -0.148 0.000 0.987 80 K CA -0.024 56.164 56.287 -0.163 0.000 0.904 80 K CB 1.040 33.438 32.500 -0.169 0.000 1.071 80 K HN 0.410 nan 8.250 nan 0.000 0.453 81 S N -0.216 115.406 115.700 -0.129 0.000 2.579 81 S HA 0.266 4.736 4.470 -0.000 0.000 0.275 81 S C 0.475 174.957 174.600 -0.197 0.000 1.345 81 S CA -0.579 57.545 58.200 -0.126 0.000 1.031 81 S CB 0.981 64.125 63.200 -0.093 0.000 0.892 81 S HN 0.695 nan 8.310 nan 0.000 0.529 82 G N 0.447 109.135 108.800 -0.187 0.000 2.828 82 G HA2 0.616 4.576 3.960 -0.000 0.000 0.244 82 G HA3 0.616 4.576 3.960 -0.000 0.000 0.244 82 G C -0.662 174.059 174.900 -0.299 0.000 1.365 82 G CA -1.307 43.613 45.100 -0.301 0.000 1.041 82 G HN 0.632 nan 8.290 nan 0.000 0.560 83 F N 0.225 120.156 119.950 -0.031 0.000 2.440 83 F HA 0.330 4.857 4.527 -0.000 0.000 0.323 83 F C 1.307 177.119 175.800 0.020 0.000 1.192 83 F CA -0.260 57.738 58.000 -0.003 0.000 1.252 83 F CB 0.856 39.866 39.000 0.016 0.000 1.214 83 F HN 0.252 nan 8.300 nan 0.000 0.578 84 K N 0.000 120.566 120.400 0.276 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.379 56.287 0.153 0.000 0.838 84 K CB 0.000 32.574 32.500 0.124 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543