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 2vqe_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 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 R N 0.277 120.677 120.500 -0.165 0.000 2.740 2 R HA 0.677 5.017 4.340 0.000 0.000 0.273 2 R C -0.807 175.129 176.300 -0.608 0.000 0.998 2 R CA -1.045 54.833 56.100 -0.371 0.000 0.900 2 R CB 3.406 33.440 30.300 -0.444 0.000 1.223 2 R HN 0.664 nan 8.270 nan 0.000 0.466 3 R N 2.200 122.378 120.500 -0.536 0.000 2.207 3 R HA 0.307 4.647 4.340 0.000 0.000 0.334 3 R C -1.086 174.916 176.300 -0.497 0.000 1.013 3 R CA -0.033 55.821 56.100 -0.409 0.000 0.858 3 R CB 0.430 30.620 30.300 -0.182 0.000 1.094 3 R HN 0.476 nan 8.270 nan 0.000 0.457 4 Y N 1.438 121.708 120.300 -0.050 0.000 2.772 4 Y HA 0.427 4.977 4.550 0.000 0.000 0.324 4 Y C -0.314 175.504 175.900 -0.137 0.000 1.169 4 Y CA -1.039 57.019 58.100 -0.069 0.000 1.198 4 Y CB 1.481 39.896 38.460 -0.076 0.000 1.402 4 Y HN 0.451 nan 8.280 nan 0.000 0.577 5 E N 0.342 120.564 120.200 0.036 0.000 2.343 5 E HA 0.394 4.744 4.350 0.000 0.000 0.260 5 E C -1.790 174.693 176.600 -0.196 0.000 0.908 5 E CA -0.432 55.822 56.400 -0.244 0.000 0.814 5 E CB 1.977 31.604 29.700 -0.122 0.000 1.302 5 E HN 0.243 nan 8.360 nan 0.000 0.408 6 V N 3.854 123.626 119.914 -0.236 0.000 2.322 6 V HA 0.124 4.244 4.120 0.000 0.000 0.258 6 V C 0.148 176.228 176.094 -0.022 0.000 1.074 6 V CA -0.678 61.550 62.300 -0.120 0.000 0.909 6 V CB -0.125 31.613 31.823 -0.142 0.000 1.090 6 V HN 0.573 nan 8.190 nan 0.000 0.486 7 N N 5.402 124.108 118.700 0.009 0.000 2.458 7 N HA 0.476 5.216 4.740 0.000 0.000 0.270 7 N C -0.623 174.901 175.510 0.023 0.000 1.102 7 N CA 0.035 53.140 53.050 0.092 0.000 0.967 7 N CB 1.861 40.419 38.487 0.119 0.000 1.078 7 N HN 0.528 nan 8.380 nan 0.000 0.471 8 I N 2.122 122.713 120.570 0.035 0.000 2.499 8 I HA 0.233 4.403 4.170 0.000 0.000 0.288 8 I C -0.566 175.457 176.117 -0.157 0.000 1.048 8 I CA -0.874 60.406 61.300 -0.033 0.000 1.062 8 I CB 2.247 40.282 38.000 0.057 0.000 1.238 8 I HN -0.023 nan 8.210 nan 0.000 0.426 9 V N 7.130 126.885 119.914 -0.266 0.000 2.384 9 V HA 0.430 4.550 4.120 0.000 0.000 0.287 9 V C -0.092 175.920 176.094 -0.137 0.000 1.020 9 V CA -0.433 61.621 62.300 -0.409 0.000 0.850 9 V CB 1.591 33.014 31.823 -0.667 0.000 0.987 9 V HN 0.404 nan 8.190 nan 0.000 0.436 10 L N 3.444 124.669 121.223 0.002 0.000 2.335 10 L HA 0.521 4.861 4.340 0.000 0.000 0.268 10 L C 0.640 177.573 176.870 0.104 0.000 1.016 10 L CA -0.485 54.406 54.840 0.084 0.000 0.805 10 L CB 0.714 42.876 42.059 0.171 0.000 1.311 10 L HN 0.545 nan 8.230 nan 0.000 0.456 11 N N 2.640 121.380 118.700 0.067 0.000 2.411 11 N HA 0.012 4.752 4.740 0.000 0.000 0.261 11 N C -1.902 173.650 175.510 0.069 0.000 1.248 11 N CA -0.773 52.308 53.050 0.052 0.000 0.885 11 N CB 1.064 39.564 38.487 0.022 0.000 1.062 11 N HN 0.354 nan 8.380 nan 0.000 0.471 12 P HA 0.053 nan 4.420 nan 0.000 0.249 12 P C -0.502 176.813 177.300 0.024 0.000 1.241 12 P CA 0.440 63.595 63.100 0.093 0.000 0.781 12 P CB 0.286 32.056 31.700 0.116 0.000 1.088 13 N N 0.264 118.966 118.700 0.003 0.000 2.458 13 N HA 0.203 4.943 4.740 0.000 0.000 0.274 13 N C 0.034 175.524 175.510 -0.034 0.000 1.242 13 N CA -0.097 52.946 53.050 -0.012 0.000 0.904 13 N CB 0.676 39.163 38.487 -0.001 0.000 1.206 13 N HN 0.250 nan 8.380 nan 0.000 0.510 14 L N 1.041 122.223 121.223 -0.069 0.000 2.325 14 L HA 0.283 4.623 4.340 0.000 0.000 0.279 14 L C 0.156 176.970 176.870 -0.093 0.000 1.054 14 L CA -0.990 53.802 54.840 -0.081 0.000 0.804 14 L CB 0.943 42.938 42.059 -0.106 0.000 1.200 14 L HN 0.130 nan 8.230 nan 0.000 0.436 15 D N 0.539 120.901 120.400 -0.065 0.000 2.304 15 D HA 0.061 4.701 4.640 0.000 0.000 0.247 15 D C 0.656 176.917 176.300 -0.066 0.000 1.089 15 D CA -0.647 53.319 54.000 -0.056 0.000 0.910 15 D CB 0.946 41.726 40.800 -0.034 0.000 1.199 15 D HN 0.369 nan 8.370 nan 0.000 0.426 16 Q N 1.457 121.220 119.800 -0.062 0.000 2.366 16 Q HA -0.247 4.093 4.340 0.000 0.000 0.214 16 Q C 1.348 177.325 176.000 -0.038 0.000 0.994 16 Q CA 1.895 57.664 55.803 -0.056 0.000 0.909 16 Q CB -0.329 28.389 28.738 -0.034 0.000 0.918 16 Q HN 0.593 nan 8.270 nan 0.000 0.436 17 S N -0.588 115.093 115.700 -0.030 0.000 2.357 17 S HA -0.127 4.343 4.470 0.000 0.000 0.221 17 S C 1.779 176.367 174.600 -0.019 0.000 1.031 17 S CA 1.171 59.359 58.200 -0.019 0.000 0.982 17 S CB -0.204 62.987 63.200 -0.014 0.000 0.853 17 S HN 0.487 nan 8.310 nan 0.000 0.458 18 Q N 0.858 120.641 119.800 -0.027 0.000 2.049 18 Q HA 0.074 4.414 4.340 0.000 0.000 0.198 18 Q C 2.283 178.265 176.000 -0.029 0.000 0.971 18 Q CA 0.890 56.679 55.803 -0.024 0.000 0.833 18 Q CB -0.395 28.327 28.738 -0.028 0.000 0.896 18 Q HN 0.439 nan 8.270 nan 0.000 0.434 19 L N 0.332 121.519 121.223 -0.060 0.000 2.137 19 L HA -0.236 4.104 4.340 0.000 0.000 0.213 19 L C 1.964 178.824 176.870 -0.017 0.000 1.085 19 L CA 1.464 56.255 54.840 -0.081 0.000 0.760 19 L CB -0.200 41.748 42.059 -0.186 0.000 0.893 19 L HN 0.202 nan 8.230 nan 0.000 0.434 20 A N -0.996 121.820 122.820 -0.006 0.000 2.178 20 A HA -0.014 4.306 4.320 0.000 0.000 0.211 20 A C 1.937 179.536 177.584 0.026 0.000 1.157 20 A CA 0.763 52.813 52.037 0.022 0.000 0.780 20 A CB -0.318 18.693 19.000 0.017 0.000 0.828 20 A HN 0.469 nan 8.150 nan 0.000 0.476 21 L N -0.737 120.495 121.223 0.015 0.000 2.209 21 L HA 0.060 4.400 4.340 0.000 0.000 0.207 21 L C 1.847 178.730 176.870 0.022 0.000 1.094 21 L CA 1.722 56.571 54.840 0.015 0.000 0.790 21 L CB -0.309 41.755 42.059 0.007 0.000 0.932 21 L HN 0.239 nan 8.230 nan 0.000 0.447 22 E N 0.386 120.602 120.200 0.026 0.000 2.072 22 E HA -0.163 4.187 4.350 0.000 0.000 0.190 22 E C 2.066 178.697 176.600 0.052 0.000 0.982 22 E CA 1.067 57.487 56.400 0.034 0.000 0.803 22 E CB -0.152 29.572 29.700 0.039 0.000 0.755 22 E HN 0.574 nan 8.360 nan 0.000 0.453 23 K N 0.817 121.263 120.400 0.077 0.000 2.097 23 K HA -0.167 4.153 4.320 0.000 0.000 0.205 23 K C 2.128 178.773 176.600 0.074 0.000 1.050 23 K CA 1.246 57.600 56.287 0.111 0.000 0.938 23 K CB -0.039 32.547 32.500 0.143 0.000 0.718 23 K HN -0.020 nan 8.250 nan 0.000 0.442 24 E N 1.965 122.196 120.200 0.053 0.000 2.058 24 E HA -0.175 4.175 4.350 0.000 0.000 0.194 24 E C 1.714 178.329 176.600 0.024 0.000 0.997 24 E CA 1.428 57.851 56.400 0.037 0.000 0.801 24 E CB -0.268 29.449 29.700 0.028 0.000 0.746 24 E HN 0.289 nan 8.360 nan 0.000 0.450 25 I N 0.284 120.866 120.570 0.019 0.000 2.493 25 I HA -0.173 3.997 4.170 0.000 0.000 0.254 25 I C 2.262 178.376 176.117 -0.005 0.000 1.160 25 I CA 0.722 62.028 61.300 0.009 0.000 1.445 25 I CB -0.235 37.770 38.000 0.008 0.000 1.086 25 I HN 0.185 nan 8.210 nan 0.000 0.433 26 I N 0.252 120.815 120.570 -0.013 0.000 2.315 26 I HA -0.255 3.915 4.170 0.000 0.000 0.248 26 I C 2.630 178.691 176.117 -0.093 0.000 1.117 26 I CA 1.103 62.358 61.300 -0.075 0.000 1.404 26 I CB -0.293 37.655 38.000 -0.086 0.000 1.071 26 I HN 0.314 nan 8.210 nan 0.000 0.419 27 Q N 0.416 120.198 119.800 -0.031 0.000 1.994 27 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 27 Q C 2.172 178.170 176.000 -0.004 0.000 0.976 27 Q CA 1.094 56.890 55.803 -0.012 0.000 0.828 27 Q CB -0.542 28.216 28.738 0.033 0.000 0.894 27 Q HN 0.406 nan 8.270 nan 0.000 0.432 28 R N 0.414 120.917 120.500 0.005 0.000 2.395 28 R HA -0.037 4.303 4.340 0.000 0.000 0.203 28 R C 1.272 177.579 176.300 0.012 0.000 1.076 28 R CA 0.704 56.807 56.100 0.006 0.000 1.059 28 R CB 0.107 30.412 30.300 0.007 0.000 0.860 28 R HN 0.223 nan 8.270 nan 0.000 0.476 29 A N -0.398 122.435 122.820 0.023 0.000 1.988 29 A HA 0.143 4.463 4.320 0.000 0.000 0.198 29 A C 1.762 179.429 177.584 0.139 0.000 1.507 29 A CA -0.287 51.801 52.037 0.084 0.000 0.901 29 A CB -0.120 18.917 19.000 0.062 0.000 1.007 29 A HN 0.243 nan 8.150 nan 0.000 0.502 30 L N 0.271 121.518 121.223 0.040 0.000 2.021 30 L HA -0.268 4.072 4.340 0.000 0.000 0.215 30 L C 2.570 179.480 176.870 0.067 0.000 1.074 30 L CA 1.957 56.815 54.840 0.030 0.000 0.760 30 L CB -0.646 41.369 42.059 -0.073 0.000 0.889 30 L HN 0.492 nan 8.230 nan 0.000 0.433 31 E N 0.299 120.514 120.200 0.026 0.000 2.058 31 E HA -0.243 4.107 4.350 0.000 0.000 0.194 31 E C 1.732 178.316 176.600 -0.027 0.000 0.997 31 E CA 1.558 57.961 56.400 0.005 0.000 0.801 31 E CB -0.310 29.387 29.700 -0.006 0.000 0.746 31 E HN 0.626 nan 8.360 nan 0.000 0.450 32 N N -0.590 118.070 118.700 -0.066 0.000 2.585 32 N HA -0.141 4.599 4.740 0.000 0.000 0.188 32 N C 0.058 175.282 175.510 -0.478 0.000 1.102 32 N CA 0.391 53.291 53.050 -0.250 0.000 0.920 32 N CB 0.087 38.392 38.487 -0.304 0.000 0.963 32 N HN 0.192 nan 8.380 nan 0.000 0.447 33 Y N -0.594 119.687 120.300 -0.031 0.000 2.672 33 Y HA 0.277 4.827 4.550 0.000 0.000 0.272 33 Y C 1.060 176.950 175.900 -0.017 0.000 1.055 33 Y CA -0.724 57.358 58.100 -0.029 0.000 1.151 33 Y CB 0.780 39.212 38.460 -0.045 0.000 1.190 33 Y HN -0.065 nan 8.280 nan 0.000 0.574 34 G N 1.133 109.966 108.800 0.056 0.000 2.379 34 G HA2 -0.249 3.711 3.960 0.000 0.000 0.297 34 G HA3 -0.249 3.711 3.960 0.000 0.000 0.297 34 G C 0.289 175.227 174.900 0.063 0.000 1.004 34 G CA 0.393 45.522 45.100 0.048 0.000 0.921 34 G HN 0.673 nan 8.290 nan 0.000 0.511 35 A N 0.251 123.109 122.820 0.064 0.000 2.415 35 A HA 0.641 4.961 4.320 0.000 0.000 0.309 35 A C 0.807 178.410 177.584 0.031 0.000 1.356 35 A CA -0.159 51.907 52.037 0.048 0.000 0.998 35 A CB 0.200 19.216 19.000 0.026 0.000 1.145 35 A HN 0.665 nan 8.150 nan 0.000 0.545 36 R N 3.602 124.121 120.500 0.032 0.000 2.205 36 R HA 0.382 4.722 4.340 0.000 0.000 0.342 36 R C -1.069 175.249 176.300 0.031 0.000 1.058 36 R CA -0.373 55.744 56.100 0.028 0.000 0.904 36 R CB 0.305 30.618 30.300 0.021 0.000 1.089 36 R HN 0.419 nan 8.270 nan 0.000 0.471 37 V N 5.797 125.738 119.914 0.044 0.000 2.403 37 V HA -0.003 4.117 4.120 0.000 0.000 0.265 37 V C 0.977 177.105 176.094 0.057 0.000 1.034 37 V CA 0.346 62.685 62.300 0.066 0.000 1.036 37 V CB 0.785 32.678 31.823 0.117 0.000 1.032 37 V HN 0.899 nan 8.190 nan 0.000 0.478 38 E N 3.921 124.146 120.200 0.041 0.000 2.435 38 E HA 0.046 4.396 4.350 0.000 0.000 0.195 38 E C 0.560 177.203 176.600 0.071 0.000 1.029 38 E CA 0.384 56.812 56.400 0.045 0.000 0.865 38 E CB 0.263 29.982 29.700 0.032 0.000 0.833 38 E HN 0.879 nan 8.360 nan 0.000 0.510 39 K N -2.358 118.092 120.400 0.083 0.000 3.342 39 K HA 0.376 4.696 4.320 0.000 0.000 0.345 39 K C -1.846 174.827 176.600 0.121 0.000 1.095 39 K CA -0.765 55.594 56.287 0.120 0.000 0.829 39 K CB 1.100 33.708 32.500 0.179 0.000 1.471 39 K HN -0.086 nan 8.250 nan 0.000 0.428 40 V N -0.225 119.768 119.914 0.131 0.000 3.188 40 V HA 0.599 4.719 4.120 0.000 0.000 0.305 40 V C -1.834 174.331 176.094 0.119 0.000 1.232 40 V CA -0.342 61.980 62.300 0.036 0.000 1.043 40 V CB 2.412 34.113 31.823 -0.203 0.000 1.068 40 V HN 0.860 nan 8.190 nan 0.000 0.439 41 E N 2.568 122.818 120.200 0.083 0.000 2.642 41 E HA 0.200 4.550 4.350 0.000 0.000 0.284 41 E C -1.124 175.452 176.600 -0.039 0.000 1.039 41 E CA -0.125 56.290 56.400 0.026 0.000 0.777 41 E CB 1.548 31.235 29.700 -0.022 0.000 1.473 41 E HN 0.710 nan 8.360 nan 0.000 0.388 42 E N 4.526 124.683 120.200 -0.071 0.000 2.222 42 E HA 0.019 4.369 4.350 0.000 0.000 0.312 42 E C 1.063 177.585 176.600 -0.130 0.000 1.263 42 E CA -0.141 56.202 56.400 -0.095 0.000 1.356 42 E CB 0.086 29.781 29.700 -0.008 0.000 1.180 42 E HN 0.469 nan 8.360 nan 0.000 0.494 43 L N 1.784 122.927 121.223 -0.134 0.000 2.456 43 L HA -0.145 4.195 4.340 0.000 0.000 0.225 43 L C 1.158 177.910 176.870 -0.197 0.000 1.142 43 L CA 2.103 56.857 54.840 -0.145 0.000 0.796 43 L CB -1.764 40.221 42.059 -0.124 0.000 0.920 43 L HN 0.755 nan 8.230 nan 0.000 0.446 44 G N -0.764 107.797 108.800 -0.398 0.000 2.632 44 G HA2 -0.252 3.708 3.960 0.000 0.000 0.224 44 G HA3 -0.252 3.708 3.960 0.000 0.000 0.224 44 G C -0.413 174.272 174.900 -0.358 0.000 1.341 44 G CA -0.135 44.705 45.100 -0.434 0.000 0.880 44 G HN 0.343 nan 8.290 nan 0.000 0.566 45 L N -1.521 119.777 121.223 0.125 0.000 2.334 45 L HA 0.967 5.307 4.340 0.000 0.000 0.277 45 L C 0.555 177.436 176.870 0.019 0.000 1.075 45 L CA -0.773 54.190 54.840 0.206 0.000 0.804 45 L CB 1.086 43.343 42.059 0.330 0.000 1.174 45 L HN 0.860 nan 8.230 nan 0.000 0.438 46 R N 1.230 121.704 120.500 -0.044 0.000 2.836 46 R HA 0.606 4.946 4.340 0.000 0.000 0.269 46 R C -0.932 175.307 176.300 -0.101 0.000 1.010 46 R CA -1.165 54.836 56.100 -0.166 0.000 0.930 46 R CB 1.594 31.635 30.300 -0.432 0.000 1.218 46 R HN 0.553 nan 8.270 nan 0.000 0.473 47 R N 2.317 122.755 120.500 -0.104 0.000 2.291 47 R HA 0.202 4.542 4.340 0.000 0.000 0.333 47 R C -0.098 176.151 176.300 -0.085 0.000 1.082 47 R CA -0.111 55.950 56.100 -0.065 0.000 0.948 47 R CB -0.681 29.588 30.300 -0.051 0.000 1.009 47 R HN 0.447 nan 8.270 nan 0.000 0.460 48 L N 1.879 123.062 121.223 -0.067 0.000 2.456 48 L HA 0.098 4.438 4.340 0.000 0.000 0.272 48 L C 1.630 178.437 176.870 -0.106 0.000 1.189 48 L CA -0.162 54.610 54.840 -0.113 0.000 0.846 48 L CB 0.666 42.624 42.059 -0.167 0.000 1.111 48 L HN 0.662 nan 8.230 nan 0.000 0.475 49 A N 3.511 126.277 122.820 -0.090 0.000 2.125 49 A HA -0.065 4.255 4.320 0.000 0.000 0.219 49 A C 0.298 177.972 177.584 0.149 0.000 1.156 49 A CA 1.183 53.248 52.037 0.047 0.000 0.671 49 A CB -0.492 18.592 19.000 0.140 0.000 0.794 49 A HN 0.735 nan 8.150 nan 0.000 0.459 50 Y N -4.116 116.206 120.300 0.037 0.000 2.592 50 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 50 Y C -3.283 172.643 175.900 0.042 0.000 1.136 50 Y CA -3.351 54.769 58.100 0.033 0.000 1.042 50 Y CB 0.457 38.935 38.460 0.030 0.000 1.325 50 Y HN -0.126 nan 8.280 nan 0.000 0.457 51 P HA 0.254 nan 4.420 nan 0.000 0.267 51 P C -0.668 176.681 177.300 0.082 0.000 1.205 51 P CA 0.518 63.652 63.100 0.056 0.000 0.765 51 P CB 1.325 33.076 31.700 0.085 0.000 0.828 52 I N 2.166 122.729 120.570 -0.010 0.000 2.389 52 I HA 0.358 4.528 4.170 0.000 0.000 0.288 52 I C 0.530 176.666 176.117 0.033 0.000 0.999 52 I CA -0.852 60.462 61.300 0.024 0.000 1.129 52 I CB 1.554 39.525 38.000 -0.049 0.000 1.288 52 I HN 0.506 nan 8.210 nan 0.000 0.444 53 A N 5.953 128.803 122.820 0.050 0.000 2.739 53 A HA -0.229 4.091 4.320 0.000 0.000 0.296 53 A C 1.256 178.860 177.584 0.032 0.000 1.488 53 A CA 1.143 53.201 52.037 0.035 0.000 0.746 53 A CB -1.346 17.668 19.000 0.023 0.000 1.047 53 A HN 0.885 nan 8.150 nan 0.000 0.477 54 K N -1.847 118.577 120.400 0.040 0.000 3.495 54 K HA -0.235 4.085 4.320 0.000 0.000 0.288 54 K C 0.066 176.684 176.600 0.030 0.000 0.908 54 K CA 1.876 58.183 56.287 0.034 0.000 1.231 54 K CB -1.828 30.688 32.500 0.027 0.000 1.399 54 K HN 1.031 nan 8.250 nan 0.000 0.465 55 D N 1.864 122.280 120.400 0.027 0.000 2.255 55 D HA 0.141 4.781 4.640 0.000 0.000 0.249 55 D C -1.616 174.696 176.300 0.020 0.000 1.078 55 D CA -1.566 52.449 54.000 0.025 0.000 0.896 55 D CB 1.384 42.200 40.800 0.028 0.000 1.194 55 D HN -0.017 nan 8.370 nan 0.000 0.429 56 P HA 0.090 nan 4.420 nan 0.000 0.257 56 P C -0.301 177.003 177.300 0.007 0.000 1.325 56 P CA 0.352 63.458 63.100 0.010 0.000 0.850 56 P CB 0.826 32.535 31.700 0.015 0.000 1.324 57 Q N -1.248 118.568 119.800 0.027 0.000 2.693 57 Q HA 0.705 5.045 4.340 0.000 0.000 0.306 57 Q C -0.794 175.271 176.000 0.108 0.000 0.969 57 Q CA -0.973 54.863 55.803 0.055 0.000 0.757 57 Q CB 2.366 31.139 28.738 0.058 0.000 1.494 57 Q HN 0.012 nan 8.270 nan 0.000 0.459 58 G N 0.090 109.011 108.800 0.201 0.000 2.732 58 G HA2 0.380 4.340 3.960 0.000 0.000 0.296 58 G HA3 0.380 4.340 3.960 0.000 0.000 0.296 58 G C -2.471 172.691 174.900 0.436 0.000 1.448 58 G CA -0.428 44.841 45.100 0.280 0.000 0.911 58 G HN 0.386 nan 8.290 nan 0.000 0.528 59 Y N 1.983 122.405 120.300 0.203 0.000 2.425 59 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 59 Y C -0.647 175.398 175.900 0.241 0.000 0.976 59 Y CA -1.161 57.070 58.100 0.219 0.000 1.190 59 Y CB 0.319 38.842 38.460 0.106 0.000 1.136 59 Y HN 0.324 nan 8.280 nan 0.000 0.517 60 F N 5.709 125.448 119.950 -0.352 0.000 2.371 60 F HA 0.580 5.107 4.527 0.000 0.000 0.329 60 F C -0.321 175.326 175.800 -0.256 0.000 1.107 60 F CA -0.708 57.160 58.000 -0.219 0.000 1.137 60 F CB 0.807 39.719 39.000 -0.147 0.000 1.214 60 F HN 0.297 nan 8.300 nan 0.000 0.536 61 L N 0.529 121.787 121.223 0.058 0.000 2.359 61 L HA 0.524 4.864 4.340 0.000 0.000 0.256 61 L C -1.837 175.158 176.870 0.210 0.000 1.026 61 L CA -0.888 53.993 54.840 0.069 0.000 0.828 61 L CB 3.053 45.219 42.059 0.180 0.000 1.406 61 L HN 0.750 nan 8.230 nan 0.000 0.413 62 W N 1.598 122.790 121.300 -0.179 0.000 3.651 62 W HA 0.467 5.127 4.660 0.000 0.000 0.322 62 W C -2.154 174.260 176.519 -0.175 0.000 1.132 62 W CA -0.408 56.907 57.345 -0.050 0.000 1.277 62 W CB 0.908 30.350 29.460 -0.030 0.000 1.249 62 W HN 0.217 nan 8.180 nan 0.000 0.448 63 Y N 4.504 124.528 120.300 -0.460 0.000 2.326 63 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 63 Y C 0.266 175.723 175.900 -0.740 0.000 0.973 63 Y CA -1.141 56.702 58.100 -0.428 0.000 1.162 63 Y CB 1.980 40.324 38.460 -0.193 0.000 1.147 63 Y HN 0.357 nan 8.280 nan 0.000 0.456 64 Q N 4.537 123.964 119.800 -0.623 0.000 2.323 64 Q HA 0.499 4.839 4.340 0.000 0.000 0.257 64 Q C -0.757 175.158 176.000 -0.143 0.000 1.022 64 Q CA -0.494 55.030 55.803 -0.465 0.000 0.919 64 Q CB 0.737 29.323 28.738 -0.253 0.000 1.220 64 Q HN 0.700 nan 8.270 nan 0.000 0.427 65 V N 0.654 120.515 119.914 -0.089 0.000 3.184 65 V HA 0.725 4.845 4.120 0.000 0.000 0.308 65 V C -1.009 175.078 176.094 -0.011 0.000 1.243 65 V CA -0.869 61.424 62.300 -0.012 0.000 1.058 65 V CB 1.936 33.772 31.823 0.021 0.000 1.183 65 V HN 0.873 nan 8.190 nan 0.000 0.471 66 E N 0.761 120.969 120.200 0.014 0.000 2.311 66 E HA 0.698 5.048 4.350 0.000 0.000 0.281 66 E C -1.249 175.380 176.600 0.048 0.000 0.905 66 E CA -0.732 55.657 56.400 -0.018 0.000 0.778 66 E CB 1.993 31.675 29.700 -0.030 0.000 1.240 66 E HN 1.020 nan 8.360 nan 0.000 0.410 67 M N 1.464 121.118 119.600 0.090 0.000 2.895 67 M HA 0.505 4.985 4.480 0.000 0.000 0.271 67 M C -2.884 173.512 176.300 0.160 0.000 1.174 67 M CA -1.960 53.419 55.300 0.133 0.000 0.816 67 M CB 2.111 34.810 32.600 0.164 0.000 1.647 67 M HN 0.068 nan 8.290 nan 0.000 0.506 68 P HA 0.104 nan 4.420 nan 0.000 0.263 68 P C -0.432 176.948 177.300 0.134 0.000 1.247 68 P CA 0.452 63.616 63.100 0.107 0.000 0.876 68 P CB 0.430 32.176 31.700 0.077 0.000 0.928 69 E N 2.767 123.065 120.200 0.164 0.000 2.172 69 E HA -0.282 4.068 4.350 0.000 0.000 0.213 69 E C 1.403 178.049 176.600 0.076 0.000 1.051 69 E CA 2.172 58.679 56.400 0.178 0.000 0.860 69 E CB -0.797 28.996 29.700 0.156 0.000 0.755 69 E HN 0.594 nan 8.360 nan 0.000 0.462 70 D N 0.123 120.560 120.400 0.061 0.000 2.407 70 D HA -0.189 4.451 4.640 0.000 0.000 0.234 70 D C 0.861 177.182 176.300 0.035 0.000 1.029 70 D CA 0.629 54.651 54.000 0.037 0.000 0.937 70 D CB -0.021 40.801 40.800 0.037 0.000 0.882 70 D HN 0.229 nan 8.370 nan 0.000 0.531 71 R N -0.274 120.250 120.500 0.039 0.000 2.549 71 R HA 0.175 4.516 4.340 0.000 0.000 0.361 71 R C 1.608 177.860 176.300 -0.080 0.000 0.969 71 R CA -0.091 56.040 56.100 0.051 0.000 1.158 71 R CB 0.954 31.370 30.300 0.194 0.000 1.456 71 R HN 0.016 nan 8.270 nan 0.000 0.540 72 V N 1.382 121.210 119.914 -0.143 0.000 2.270 72 V HA -0.257 3.863 4.120 0.000 0.000 0.245 72 V C 1.946 177.866 176.094 -0.290 0.000 1.043 72 V CA 1.722 63.840 62.300 -0.304 0.000 1.014 72 V CB -0.346 31.182 31.823 -0.491 0.000 0.645 72 V HN 0.352 nan 8.190 nan 0.000 0.447 73 N N 0.078 118.652 118.700 -0.209 0.000 2.084 73 N HA -0.203 4.537 4.740 0.000 0.000 0.190 73 N C 1.749 177.142 175.510 -0.196 0.000 1.030 73 N CA 1.695 54.639 53.050 -0.176 0.000 0.849 73 N CB -0.465 37.955 38.487 -0.112 0.000 1.012 73 N HN 0.458 nan 8.380 nan 0.000 0.423 74 D N 1.354 121.648 120.400 -0.176 0.000 2.182 74 D HA -0.123 4.517 4.640 0.000 0.000 0.201 74 D C 2.059 178.073 176.300 -0.476 0.000 0.986 74 D CA 0.315 54.209 54.000 -0.177 0.000 0.847 74 D CB 0.037 40.837 40.800 0.000 0.000 0.942 74 D HN 0.227 nan 8.370 nan 0.000 0.467 75 L N 0.284 121.066 121.223 -0.734 0.000 2.005 75 L HA -0.143 4.197 4.340 0.000 0.000 0.207 75 L C 2.454 179.008 176.870 -0.527 0.000 1.072 75 L CA 1.474 55.678 54.840 -1.060 0.000 0.744 75 L CB -0.419 41.175 42.059 -0.776 0.000 0.895 75 L HN -0.039 nan 8.230 nan 0.000 0.433 76 A N 0.453 123.057 122.820 -0.360 0.000 1.915 76 A HA -0.347 3.973 4.320 0.000 0.000 0.220 76 A C 2.377 179.846 177.584 -0.191 0.000 1.198 76 A CA 2.329 54.223 52.037 -0.239 0.000 0.647 76 A CB -0.907 17.975 19.000 -0.196 0.000 0.825 76 A HN 0.607 nan 8.150 nan 0.000 0.456 77 R N -0.264 120.126 120.500 -0.184 0.000 2.122 77 R HA -0.288 4.052 4.340 0.000 0.000 0.236 77 R C 2.124 178.360 176.300 -0.107 0.000 1.129 77 R CA 2.410 58.438 56.100 -0.121 0.000 0.925 77 R CB -0.520 29.721 30.300 -0.098 0.000 0.850 77 R HN 0.531 nan 8.270 nan 0.000 0.431 78 E N 0.577 120.698 120.200 -0.132 0.000 2.035 78 E HA -0.215 4.135 4.350 0.000 0.000 0.204 78 E C 2.163 178.718 176.600 -0.074 0.000 1.025 78 E CA 2.098 58.455 56.400 -0.072 0.000 0.835 78 E CB -0.502 29.174 29.700 -0.040 0.000 0.764 78 E HN 0.464 nan 8.360 nan 0.000 0.457 79 L N -0.047 121.105 121.223 -0.118 0.000 2.103 79 L HA -0.283 4.057 4.340 0.000 0.000 0.215 79 L C 2.575 179.402 176.870 -0.071 0.000 1.080 79 L CA 1.925 56.704 54.840 -0.100 0.000 0.764 79 L CB -0.396 41.581 42.059 -0.137 0.000 0.890 79 L HN 0.178 nan 8.230 nan 0.000 0.435 80 R N -0.463 119.994 120.500 -0.073 0.000 2.276 80 R HA -0.009 4.331 4.340 0.000 0.000 0.203 80 R C 2.125 178.403 176.300 -0.036 0.000 1.017 80 R CA 0.614 56.682 56.100 -0.053 0.000 1.010 80 R CB -0.189 30.078 30.300 -0.055 0.000 0.900 80 R HN 0.406 nan 8.270 nan 0.000 0.469 81 I N 0.862 121.412 120.570 -0.033 0.000 2.264 81 I HA -0.228 3.942 4.170 0.000 0.000 0.248 81 I C 1.152 177.261 176.117 -0.014 0.000 1.111 81 I CA 1.021 62.309 61.300 -0.019 0.000 1.382 81 I CB -0.249 37.743 38.000 -0.012 0.000 1.060 81 I HN 0.075 nan 8.210 nan 0.000 0.418 82 R N 1.372 121.863 120.500 -0.015 0.000 2.827 82 R HA -0.044 4.296 4.340 0.000 0.000 0.269 82 R C 0.625 176.920 176.300 -0.008 0.000 1.048 82 R CA 0.237 56.331 56.100 -0.009 0.000 1.173 82 R CB 0.293 30.589 30.300 -0.008 0.000 1.070 82 R HN 0.136 nan 8.270 nan 0.000 0.498 83 D N 0.354 120.752 120.400 -0.004 0.000 2.290 83 D HA -0.018 4.622 4.640 0.000 0.000 0.224 83 D C 0.959 177.259 176.300 0.000 0.000 0.967 83 D CA 0.799 54.797 54.000 -0.002 0.000 0.893 83 D CB 0.030 40.830 40.800 -0.000 0.000 1.037 83 D HN 0.384 nan 8.370 nan 0.000 0.477 84 N N 0.526 119.228 118.700 0.003 0.000 2.626 84 N HA -0.048 4.692 4.740 0.000 0.000 0.193 84 N C -0.294 175.222 175.510 0.011 0.000 1.213 84 N CA 0.194 53.249 53.050 0.009 0.000 0.914 84 N CB 0.798 39.291 38.487 0.010 0.000 0.994 84 N HN 0.028 nan 8.380 nan 0.000 0.447 85 V N 2.151 122.064 119.914 -0.000 0.000 2.311 85 V HA 0.211 4.331 4.120 0.000 0.000 0.275 85 V C 1.070 177.151 176.094 -0.021 0.000 1.022 85 V CA -0.506 61.786 62.300 -0.012 0.000 0.830 85 V CB 1.147 32.959 31.823 -0.018 0.000 1.012 85 V HN 0.241 nan 8.190 nan 0.000 0.452 86 R N 3.126 123.608 120.500 -0.031 0.000 2.437 86 R HA 0.487 4.827 4.340 0.000 0.000 0.257 86 R C 0.255 176.529 176.300 -0.044 0.000 0.927 86 R CA -0.516 55.567 56.100 -0.028 0.000 1.078 86 R CB 0.808 31.098 30.300 -0.017 0.000 1.161 86 R HN 0.358 nan 8.270 nan 0.000 0.529 87 R N 0.730 121.188 120.500 -0.070 0.000 2.579 87 R HA 0.402 4.742 4.340 0.000 0.000 0.260 87 R C -1.865 174.383 176.300 -0.087 0.000 1.103 87 R CA -0.718 55.333 56.100 -0.081 0.000 0.942 87 R CB 2.717 32.940 30.300 -0.128 0.000 1.251 87 R HN -0.042 nan 8.270 nan 0.000 0.450 88 V N 3.251 123.124 119.914 -0.069 0.000 2.655 88 V HA 0.509 4.629 4.120 0.000 0.000 0.301 88 V C -0.614 175.445 176.094 -0.060 0.000 1.082 88 V CA -0.604 61.653 62.300 -0.072 0.000 0.899 88 V CB 2.179 33.952 31.823 -0.084 0.000 1.014 88 V HN 0.748 nan 8.190 nan 0.000 0.429 89 M N 5.840 125.411 119.600 -0.048 0.000 2.090 89 M HA 0.610 5.090 4.480 0.000 0.000 0.277 89 M C -1.863 174.415 176.300 -0.036 0.000 0.935 89 M CA -0.370 54.912 55.300 -0.030 0.000 0.966 89 M CB 1.595 34.200 32.600 0.009 0.000 1.635 89 M HN 0.442 nan 8.290 nan 0.000 0.446 90 V N 5.269 125.138 119.914 -0.077 0.000 2.407 90 V HA 0.568 4.688 4.120 0.000 0.000 0.278 90 V C -0.374 175.689 176.094 -0.053 0.000 1.037 90 V CA -0.540 61.698 62.300 -0.104 0.000 0.900 90 V CB 1.518 33.207 31.823 -0.222 0.000 0.983 90 V HN 0.640 nan 8.190 nan 0.000 0.459 91 V N 4.842 124.770 119.914 0.024 0.000 2.735 91 V HA 0.388 4.508 4.120 0.000 0.000 0.310 91 V C 0.075 176.292 176.094 0.206 0.000 1.061 91 V CA -1.201 61.154 62.300 0.091 0.000 0.913 91 V CB 2.274 34.156 31.823 0.099 0.000 1.005 91 V HN 0.795 nan 8.190 nan 0.000 0.428 92 K N 2.270 122.813 120.400 0.239 0.000 2.412 92 K HA 0.261 4.581 4.320 0.000 0.000 0.281 92 K C 0.339 177.011 176.600 0.121 0.000 1.027 92 K CA -0.042 56.398 56.287 0.255 0.000 0.989 92 K CB 0.598 33.204 32.500 0.177 0.000 0.935 92 K HN 0.727 nan 8.250 nan 0.000 0.475 93 S N 2.635 118.369 115.700 0.057 0.000 2.566 93 S HA -0.002 4.468 4.470 0.000 0.000 0.280 93 S C -0.036 174.598 174.600 0.056 0.000 1.343 93 S CA -0.119 58.117 58.200 0.059 0.000 1.036 93 S CB 0.549 63.759 63.200 0.016 0.000 0.866 93 S HN 0.441 nan 8.310 nan 0.000 0.526 94 Q N 0.567 120.416 119.800 0.081 0.000 2.340 94 Q HA 0.242 4.582 4.340 0.000 0.000 0.276 94 Q C -1.235 174.815 176.000 0.083 0.000 1.048 94 Q CA -0.634 55.214 55.803 0.074 0.000 0.832 94 Q CB 2.184 30.970 28.738 0.079 0.000 1.373 94 Q HN 0.632 nan 8.270 nan 0.000 0.409 95 E N 3.274 123.519 120.200 0.075 0.000 2.384 95 E HA 0.105 4.455 4.350 0.000 0.000 0.266 95 E C -2.044 174.616 176.600 0.099 0.000 1.012 95 E CA -1.332 55.112 56.400 0.075 0.000 0.901 95 E CB 0.070 29.809 29.700 0.064 0.000 0.967 95 E HN 0.265 nan 8.360 nan 0.000 0.435 96 P HA -0.058 nan 4.420 nan 0.000 0.267 96 P C -0.989 176.381 177.300 0.116 0.000 1.209 96 P CA 0.151 63.309 63.100 0.096 0.000 0.763 96 P CB 0.251 31.983 31.700 0.053 0.000 0.816 97 F N 5.017 124.976 119.950 0.016 0.000 2.499 97 F HA 0.201 4.728 4.527 0.000 0.000 0.353 97 F C -0.021 175.785 175.800 0.009 0.000 1.196 97 F CA -0.952 57.056 58.000 0.013 0.000 1.244 97 F CB -0.205 38.804 39.000 0.015 0.000 1.577 97 F HN 0.082 nan 8.300 nan 0.000 0.614 98 L N 3.775 124.880 121.223 -0.197 0.000 2.516 98 L HA 0.298 4.638 4.340 0.000 0.000 0.288 98 L C 0.395 177.127 176.870 -0.230 0.000 1.246 98 L CA 0.401 55.147 54.840 -0.156 0.000 0.844 98 L CB -0.005 41.966 42.059 -0.146 0.000 1.106 98 L HN 0.609 nan 8.230 nan 0.000 0.509 99 A N 2.029 124.801 122.820 -0.080 0.000 2.475 99 A HA 0.582 4.902 4.320 0.000 0.000 0.301 99 A C 0.234 177.801 177.584 -0.028 0.000 1.059 99 A CA -0.480 51.536 52.037 -0.036 0.000 0.710 99 A CB 1.034 20.080 19.000 0.078 0.000 1.288 99 A HN 0.735 nan 8.150 nan 0.000 0.408 100 N N -0.970 117.717 118.700 -0.023 0.000 2.738 100 N HA -0.153 4.587 4.740 0.000 0.000 0.249 100 N C -0.048 175.444 175.510 -0.031 0.000 1.047 100 N CA 1.035 54.075 53.050 -0.017 0.000 0.707 100 N CB -1.013 37.472 38.487 -0.003 0.000 0.937 100 N HN 1.486 nan 8.380 nan 0.000 0.545 101 A N 0.000 122.790 122.820 -0.050 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 101 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486