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 2v46_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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 R N -0.458 120.041 120.500 -0.002 0.000 2.710 2 R HA 0.653 4.993 4.340 0.000 0.000 0.270 2 R C -1.052 174.990 176.300 -0.430 0.000 1.021 2 R CA -1.027 54.943 56.100 -0.217 0.000 0.889 2 R CB 3.157 33.281 30.300 -0.294 0.000 1.243 2 R HN 0.602 nan 8.270 nan 0.000 0.464 3 R N 1.456 121.655 120.500 -0.502 0.000 2.390 3 R HA 0.315 4.655 4.340 0.000 0.000 0.291 3 R C -1.305 174.615 176.300 -0.633 0.000 1.070 3 R CA 0.126 55.997 56.100 -0.382 0.000 1.014 3 R CB 0.540 30.731 30.300 -0.181 0.000 1.007 3 R HN 0.472 nan 8.270 nan 0.000 0.466 4 Y N 1.154 121.447 120.300 -0.010 0.000 2.433 4 Y HA 0.194 4.744 4.550 0.000 0.000 0.337 4 Y C -0.624 175.233 175.900 -0.071 0.000 1.026 4 Y CA -0.881 57.205 58.100 -0.022 0.000 1.037 4 Y CB 2.216 40.656 38.460 -0.034 0.000 1.245 4 Y HN 0.519 nan 8.280 nan 0.000 0.443 5 E N 2.807 123.084 120.200 0.130 0.000 2.079 5 E HA 0.302 4.652 4.350 0.000 0.000 0.252 5 E C -0.899 175.683 176.600 -0.030 0.000 0.992 5 E CA -0.444 55.951 56.400 -0.008 0.000 0.829 5 E CB 0.833 30.723 29.700 0.316 0.000 1.158 5 E HN 0.347 nan 8.360 nan 0.000 0.435 6 V N 3.881 123.709 119.914 -0.143 0.000 2.324 6 V HA -0.022 4.098 4.120 0.000 0.000 0.244 6 V C 0.639 176.759 176.094 0.042 0.000 1.144 6 V CA -0.067 62.208 62.300 -0.041 0.000 1.158 6 V CB -1.059 30.731 31.823 -0.054 0.000 1.254 6 V HN 0.570 nan 8.190 nan 0.000 0.492 7 N N 3.920 122.691 118.700 0.118 0.000 2.326 7 N HA 0.628 5.368 4.740 0.000 0.000 0.239 7 N C -0.553 175.041 175.510 0.141 0.000 1.301 7 N CA -0.279 52.890 53.050 0.198 0.000 0.909 7 N CB 0.863 39.476 38.487 0.209 0.000 1.156 7 N HN 0.454 nan 8.380 nan 0.000 0.462 8 I N 0.025 120.670 120.570 0.126 0.000 2.793 8 I HA 0.199 4.369 4.170 0.000 0.000 0.295 8 I C -1.355 174.736 176.117 -0.044 0.000 1.610 8 I CA -0.744 60.595 61.300 0.065 0.000 0.986 8 I CB 2.038 40.129 38.000 0.151 0.000 1.402 8 I HN 0.136 nan 8.210 nan 0.000 0.500 9 V N 4.788 124.642 119.914 -0.101 0.000 3.049 9 V HA 0.673 4.793 4.120 0.000 0.000 0.309 9 V C -1.072 174.985 176.094 -0.061 0.000 1.148 9 V CA -0.668 61.502 62.300 -0.217 0.000 0.990 9 V CB 2.425 33.994 31.823 -0.423 0.000 1.039 9 V HN 0.423 nan 8.190 nan 0.000 0.430 10 L N 1.365 122.594 121.223 0.010 0.000 2.415 10 L HA 0.520 4.860 4.340 0.000 0.000 0.256 10 L C 0.069 176.972 176.870 0.054 0.000 1.010 10 L CA -0.490 54.374 54.840 0.041 0.000 0.826 10 L CB 1.701 43.791 42.059 0.051 0.000 1.405 10 L HN 0.660 nan 8.230 nan 0.000 0.410 11 N N 3.252 121.964 118.700 0.019 0.000 2.374 11 N HA -0.017 4.723 4.740 0.000 0.000 0.269 11 N C -1.780 173.760 175.510 0.050 0.000 1.310 11 N CA -0.648 52.416 53.050 0.023 0.000 0.877 11 N CB 1.118 39.607 38.487 0.003 0.000 1.096 11 N HN 0.399 nan 8.380 nan 0.000 0.484 12 P HA -0.166 nan 4.420 nan 0.000 0.208 12 P C 0.050 177.389 177.300 0.066 0.000 1.189 12 P CA 1.100 64.266 63.100 0.110 0.000 0.931 12 P CB -0.025 31.733 31.700 0.096 0.000 0.783 13 N N 1.279 120.005 118.700 0.043 0.000 2.921 13 N HA 0.005 4.745 4.740 0.000 0.000 0.325 13 N C -0.060 175.454 175.510 0.008 0.000 1.194 13 N CA 0.563 53.628 53.050 0.025 0.000 1.184 13 N CB -0.785 37.714 38.487 0.020 0.000 1.433 13 N HN 0.208 nan 8.380 nan 0.000 0.539 14 L N 1.611 122.833 121.223 -0.002 0.000 2.386 14 L HA 0.347 4.687 4.340 0.000 0.000 0.271 14 L C -0.467 176.378 176.870 -0.042 0.000 0.993 14 L CA -0.676 54.145 54.840 -0.031 0.000 0.819 14 L CB 1.981 44.004 42.059 -0.060 0.000 1.294 14 L HN 0.207 nan 8.230 nan 0.000 0.414 15 D N 2.939 123.315 120.400 -0.039 0.000 2.383 15 D HA 0.171 4.811 4.640 0.000 0.000 0.248 15 D C 0.737 177.003 176.300 -0.056 0.000 1.170 15 D CA -0.391 53.587 54.000 -0.035 0.000 0.977 15 D CB 0.925 41.712 40.800 -0.023 0.000 1.120 15 D HN 0.401 nan 8.370 nan 0.000 0.481 16 Q N 1.046 120.820 119.800 -0.043 0.000 1.917 16 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 16 Q C 2.268 178.239 176.000 -0.048 0.000 0.988 16 Q CA 1.636 57.410 55.803 -0.049 0.000 0.851 16 Q CB -1.269 27.455 28.738 -0.023 0.000 0.916 16 Q HN 0.644 nan 8.270 nan 0.000 0.424 17 S N 1.539 117.221 115.700 -0.031 0.000 2.461 17 S HA -0.292 4.178 4.470 0.000 0.000 0.266 17 S C 1.933 176.512 174.600 -0.034 0.000 1.138 17 S CA 2.165 60.349 58.200 -0.027 0.000 1.146 17 S CB -0.383 62.805 63.200 -0.020 0.000 1.042 17 S HN 0.428 nan 8.310 nan 0.000 0.448 18 Q N -0.249 119.526 119.800 -0.042 0.000 2.331 18 Q HA 0.215 4.555 4.340 0.000 0.000 0.203 18 Q C 2.278 178.240 176.000 -0.064 0.000 0.944 18 Q CA 0.381 56.156 55.803 -0.046 0.000 0.892 18 Q CB -0.115 28.597 28.738 -0.043 0.000 0.983 18 Q HN 0.546 nan 8.270 nan 0.000 0.482 19 L N 0.327 121.496 121.223 -0.090 0.000 2.093 19 L HA -0.072 4.268 4.340 0.000 0.000 0.208 19 L C 2.187 179.003 176.870 -0.091 0.000 1.085 19 L CA 1.076 55.835 54.840 -0.135 0.000 0.755 19 L CB -0.270 41.650 42.059 -0.232 0.000 0.904 19 L HN 0.145 nan 8.230 nan 0.000 0.435 20 A N -0.090 122.693 122.820 -0.061 0.000 2.131 20 A HA -0.167 4.153 4.320 0.000 0.000 0.220 20 A C 2.030 179.599 177.584 -0.025 0.000 1.158 20 A CA 1.301 53.320 52.037 -0.030 0.000 0.665 20 A CB -0.502 18.487 19.000 -0.019 0.000 0.795 20 A HN 0.441 nan 8.150 nan 0.000 0.460 21 L N -0.547 120.654 121.223 -0.035 0.000 2.004 21 L HA -0.067 4.273 4.340 0.000 0.000 0.205 21 L C 2.453 179.303 176.870 -0.034 0.000 1.089 21 L CA 1.513 56.334 54.840 -0.033 0.000 0.756 21 L CB -1.797 40.240 42.059 -0.035 0.000 0.900 21 L HN 0.354 nan 8.230 nan 0.000 0.440 22 E N 0.586 120.762 120.200 -0.040 0.000 2.236 22 E HA -0.268 4.082 4.350 0.000 0.000 0.205 22 E C 2.029 178.615 176.600 -0.023 0.000 1.028 22 E CA 1.432 57.811 56.400 -0.036 0.000 0.827 22 E CB -0.122 29.553 29.700 -0.041 0.000 0.735 22 E HN 0.496 nan 8.360 nan 0.000 0.470 23 K N 0.242 120.637 120.400 -0.008 0.000 1.991 23 K HA -0.118 4.202 4.320 0.000 0.000 0.208 23 K C 2.218 178.813 176.600 -0.009 0.000 1.038 23 K CA 1.156 57.457 56.287 0.023 0.000 0.943 23 K CB -0.326 32.210 32.500 0.060 0.000 0.736 23 K HN 0.220 nan 8.250 nan 0.000 0.440 24 E N 1.377 121.572 120.200 -0.009 0.000 2.208 24 E HA -0.251 4.099 4.350 0.000 0.000 0.202 24 E C 1.819 178.393 176.600 -0.043 0.000 1.014 24 E CA 1.404 57.791 56.400 -0.021 0.000 0.819 24 E CB -0.281 29.407 29.700 -0.019 0.000 0.735 24 E HN 0.142 nan 8.360 nan 0.000 0.469 25 I N 1.525 122.066 120.570 -0.049 0.000 2.162 25 I HA -0.191 3.979 4.170 0.000 0.000 0.238 25 I C 2.721 178.784 176.117 -0.090 0.000 1.076 25 I CA 0.985 62.245 61.300 -0.065 0.000 1.353 25 I CB -1.093 36.873 38.000 -0.057 0.000 1.063 25 I HN 0.203 nan 8.210 nan 0.000 0.408 26 I N 0.743 121.257 120.570 -0.094 0.000 2.315 26 I HA -0.325 3.845 4.170 0.000 0.000 0.251 26 I C 2.666 178.678 176.117 -0.174 0.000 1.125 26 I CA 1.143 62.356 61.300 -0.145 0.000 1.392 26 I CB -0.302 37.595 38.000 -0.171 0.000 1.065 26 I HN 0.360 nan 8.210 nan 0.000 0.424 27 Q N 0.500 120.223 119.800 -0.128 0.000 2.046 27 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 27 Q C 2.285 178.221 176.000 -0.107 0.000 0.975 27 Q CA 1.391 57.129 55.803 -0.110 0.000 0.836 27 Q CB -0.478 28.228 28.738 -0.054 0.000 0.896 27 Q HN 0.510 nan 8.270 nan 0.000 0.428 28 R N 0.502 120.941 120.500 -0.101 0.000 2.159 28 R HA -0.087 4.253 4.340 0.000 0.000 0.237 28 R C 2.154 178.355 176.300 -0.164 0.000 1.131 28 R CA 0.982 57.015 56.100 -0.111 0.000 0.982 28 R CB -0.313 29.927 30.300 -0.099 0.000 0.868 28 R HN 0.229 nan 8.270 nan 0.000 0.453 29 A N 1.533 124.244 122.820 -0.181 0.000 1.822 29 A HA -0.145 4.175 4.320 0.000 0.000 0.214 29 A C 2.056 179.500 177.584 -0.233 0.000 1.245 29 A CA 1.034 52.921 52.037 -0.250 0.000 0.608 29 A CB -0.935 17.952 19.000 -0.187 0.000 0.896 29 A HN 0.146 nan 8.150 nan 0.000 0.457 30 L N -0.597 120.535 121.223 -0.152 0.000 2.017 30 L HA -0.386 3.954 4.340 0.000 0.000 0.234 30 L C 2.550 179.386 176.870 -0.057 0.000 1.097 30 L CA 2.441 57.229 54.840 -0.087 0.000 0.816 30 L CB -1.375 40.601 42.059 -0.137 0.000 0.914 30 L HN 0.552 nan 8.230 nan 0.000 0.444 31 E N -0.129 120.027 120.200 -0.075 0.000 2.164 31 E HA -0.328 4.022 4.350 0.000 0.000 0.206 31 E C 1.982 178.555 176.600 -0.045 0.000 1.032 31 E CA 2.060 58.431 56.400 -0.050 0.000 0.832 31 E CB -0.465 29.202 29.700 -0.055 0.000 0.742 31 E HN 0.564 nan 8.360 nan 0.000 0.460 32 N N -0.327 118.313 118.700 -0.100 0.000 2.106 32 N HA -0.141 4.599 4.740 0.000 0.000 0.188 32 N C 1.426 176.930 175.510 -0.011 0.000 1.029 32 N CA 0.614 53.597 53.050 -0.112 0.000 0.848 32 N CB -0.052 38.288 38.487 -0.244 0.000 1.007 32 N HN 0.218 nan 8.380 nan 0.000 0.423 33 Y N 0.130 120.400 120.300 -0.049 0.000 2.619 33 Y HA 0.029 4.579 4.550 0.000 0.000 0.308 33 Y C 1.373 177.247 175.900 -0.042 0.000 1.192 33 Y CA -0.082 57.987 58.100 -0.051 0.000 1.319 33 Y CB 0.134 38.553 38.460 -0.069 0.000 1.030 33 Y HN 0.313 nan 8.280 nan 0.000 0.517 34 G N 0.525 109.390 108.800 0.108 0.000 2.149 34 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 34 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 34 G C 0.058 174.986 174.900 0.046 0.000 1.018 34 G CA -0.063 45.073 45.100 0.060 0.000 0.728 34 G HN 0.530 nan 8.290 nan 0.000 0.508 35 A N 0.495 123.338 122.820 0.038 0.000 2.545 35 A HA 0.554 4.874 4.320 0.000 0.000 0.297 35 A C 0.955 178.550 177.584 0.018 0.000 1.340 35 A CA 0.369 52.419 52.037 0.021 0.000 1.016 35 A CB -0.044 18.950 19.000 -0.010 0.000 1.122 35 A HN 0.663 nan 8.150 nan 0.000 0.537 36 R N 3.711 124.230 120.500 0.031 0.000 2.309 36 R HA 0.336 4.676 4.340 0.000 0.000 0.331 36 R C -0.404 175.915 176.300 0.032 0.000 1.116 36 R CA -0.277 55.840 56.100 0.030 0.000 0.970 36 R CB -0.059 30.261 30.300 0.033 0.000 1.024 36 R HN 0.506 nan 8.270 nan 0.000 0.472 37 V N 3.803 123.734 119.914 0.029 0.000 3.185 37 V HA 0.072 4.192 4.120 0.000 0.000 0.305 37 V C 0.926 177.045 176.094 0.042 0.000 1.090 37 V CA 0.085 62.407 62.300 0.037 0.000 1.107 37 V CB 1.394 33.249 31.823 0.054 0.000 1.061 37 V HN 0.863 nan 8.190 nan 0.000 0.480 38 E N 0.840 121.066 120.200 0.044 0.000 3.034 38 E HA 0.296 4.646 4.350 0.000 0.000 0.237 38 E C -0.011 176.636 176.600 0.078 0.000 1.117 38 E CA -0.688 55.744 56.400 0.054 0.000 0.969 38 E CB 0.612 30.342 29.700 0.050 0.000 2.998 38 E HN 0.581 nan 8.360 nan 0.000 0.581 39 K N 0.772 121.232 120.400 0.100 0.000 2.393 39 K HA 0.620 4.940 4.320 0.000 0.000 0.241 39 K C -1.437 175.273 176.600 0.185 0.000 1.055 39 K CA -0.645 55.751 56.287 0.181 0.000 0.951 39 K CB 2.157 34.837 32.500 0.299 0.000 1.285 39 K HN 0.061 nan 8.250 nan 0.000 0.500 40 V N 0.745 120.865 119.914 0.342 0.000 2.915 40 V HA 0.287 4.407 4.120 0.000 0.000 0.282 40 V C -2.192 174.078 176.094 0.293 0.000 1.445 40 V CA -0.490 61.980 62.300 0.283 0.000 0.953 40 V CB 1.981 33.798 31.823 -0.009 0.000 1.140 40 V HN 0.902 nan 8.190 nan 0.000 0.440 41 E N 3.820 124.249 120.200 0.382 0.000 2.266 41 E HA 0.490 4.840 4.350 0.000 0.000 0.268 41 E C -1.127 175.489 176.600 0.028 0.000 0.879 41 E CA -0.632 55.810 56.400 0.070 0.000 0.762 41 E CB 2.781 32.373 29.700 -0.180 0.000 1.199 41 E HN 0.735 nan 8.360 nan 0.000 0.422 42 E N 3.201 123.394 120.200 -0.011 0.000 3.568 42 E HA 0.096 4.446 4.350 0.000 0.000 0.213 42 E C 0.215 176.767 176.600 -0.080 0.000 1.197 42 E CA -0.128 56.265 56.400 -0.011 0.000 1.126 42 E CB 0.119 29.855 29.700 0.059 0.000 1.285 42 E HN 0.393 nan 8.360 nan 0.000 0.418 43 L N 1.486 122.648 121.223 -0.100 0.000 2.283 43 L HA -0.131 4.209 4.340 0.000 0.000 0.217 43 L C 1.496 178.236 176.870 -0.217 0.000 1.104 43 L CA 1.870 56.621 54.840 -0.148 0.000 0.772 43 L CB -1.398 40.564 42.059 -0.162 0.000 0.899 43 L HN 0.667 nan 8.230 nan 0.000 0.439 44 G N -0.796 107.772 108.800 -0.386 0.000 2.528 44 G HA2 -0.322 3.638 3.960 0.000 0.000 0.262 44 G HA3 -0.322 3.638 3.960 0.000 0.000 0.262 44 G C -0.193 174.279 174.900 -0.712 0.000 1.200 44 G CA 0.003 44.606 45.100 -0.828 0.000 0.951 44 G HN 0.406 nan 8.290 nan 0.000 0.566 45 L N 1.151 122.180 121.223 -0.325 0.000 2.482 45 L HA 0.698 5.038 4.340 0.000 0.000 0.273 45 L C 0.643 177.485 176.870 -0.047 0.000 1.228 45 L CA 0.382 55.211 54.840 -0.018 0.000 0.827 45 L CB 0.376 42.500 42.059 0.108 0.000 1.099 45 L HN 0.898 nan 8.230 nan 0.000 0.494 46 R N 2.640 123.153 120.500 0.022 0.000 2.692 46 R HA 0.411 4.751 4.340 0.000 0.000 0.269 46 R C -1.294 174.998 176.300 -0.014 0.000 1.030 46 R CA -0.859 55.189 56.100 -0.087 0.000 0.882 46 R CB 1.314 31.397 30.300 -0.361 0.000 1.250 46 R HN 0.726 nan 8.270 nan 0.000 0.465 47 R N 1.232 121.697 120.500 -0.057 0.000 2.407 47 R HA 0.548 4.888 4.340 0.000 0.000 0.303 47 R C -0.433 175.841 176.300 -0.043 0.000 0.981 47 R CA -0.574 55.511 56.100 -0.025 0.000 0.905 47 R CB 0.976 31.260 30.300 -0.026 0.000 1.099 47 R HN 0.437 nan 8.270 nan 0.000 0.459 48 L N 2.578 123.784 121.223 -0.028 0.000 2.360 48 L HA 0.387 4.727 4.340 0.000 0.000 0.271 48 L C 1.209 178.053 176.870 -0.043 0.000 1.057 48 L CA -0.334 54.464 54.840 -0.069 0.000 0.803 48 L CB 1.666 43.642 42.059 -0.139 0.000 1.207 48 L HN 0.802 nan 8.230 nan 0.000 0.445 49 A N 2.160 124.967 122.820 -0.020 0.000 2.066 49 A HA -0.008 4.312 4.320 0.000 0.000 0.218 49 A C 0.117 177.833 177.584 0.220 0.000 1.157 49 A CA 1.040 53.144 52.037 0.110 0.000 0.670 49 A CB -0.339 18.778 19.000 0.196 0.000 0.804 49 A HN 0.663 nan 8.150 nan 0.000 0.453 50 Y N -2.829 117.497 120.300 0.042 0.000 2.441 50 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 50 Y C -3.148 172.779 175.900 0.046 0.000 1.061 50 Y CA -4.000 54.123 58.100 0.039 0.000 1.032 50 Y CB 0.312 38.794 38.460 0.036 0.000 1.266 50 Y HN -0.088 nan 8.280 nan 0.000 0.441 51 P HA 0.058 nan 4.420 nan 0.000 0.257 51 P C -0.239 177.096 177.300 0.057 0.000 1.189 51 P CA 0.643 63.774 63.100 0.051 0.000 0.780 51 P CB 0.794 32.535 31.700 0.069 0.000 0.772 52 I N 3.174 123.735 120.570 -0.014 0.000 2.241 52 I HA 0.212 4.382 4.170 0.000 0.000 0.294 52 I C 0.717 176.849 176.117 0.024 0.000 1.145 52 I CA -0.240 61.064 61.300 0.006 0.000 1.261 52 I CB -0.400 37.568 38.000 -0.054 0.000 1.475 52 I HN 0.508 nan 8.210 nan 0.000 0.533 53 A N 5.926 128.773 122.820 0.045 0.000 2.429 53 A HA -0.202 4.118 4.320 0.000 0.000 0.290 53 A C 1.243 178.843 177.584 0.027 0.000 1.439 53 A CA 0.730 52.787 52.037 0.035 0.000 0.731 53 A CB -1.134 17.881 19.000 0.026 0.000 1.138 53 A HN 0.829 nan 8.150 nan 0.000 0.384 54 K N -1.534 118.884 120.400 0.031 0.000 3.443 54 K HA -0.204 4.116 4.320 0.000 0.000 0.323 54 K C -0.144 176.470 176.600 0.023 0.000 0.757 54 K CA 1.864 58.167 56.287 0.026 0.000 1.417 54 K CB -1.549 30.963 32.500 0.021 0.000 1.338 54 K HN 0.887 nan 8.250 nan 0.000 0.459 55 D N 2.604 123.016 120.400 0.019 0.000 2.365 55 D HA 0.119 4.759 4.640 0.000 0.000 0.237 55 D C -1.361 174.946 176.300 0.012 0.000 1.190 55 D CA -1.267 52.744 54.000 0.018 0.000 0.867 55 D CB 1.031 41.842 40.800 0.019 0.000 1.050 55 D HN 0.120 nan 8.370 nan 0.000 0.491 56 P HA -0.044 nan 4.420 nan 0.000 0.245 56 P C -0.225 177.081 177.300 0.011 0.000 1.212 56 P CA 0.432 63.536 63.100 0.006 0.000 0.774 56 P CB 0.770 32.479 31.700 0.015 0.000 0.999 57 Q N -0.237 119.582 119.800 0.031 0.000 2.375 57 Q HA 0.683 5.023 4.340 0.000 0.000 0.271 57 Q C -0.313 175.744 176.000 0.096 0.000 1.074 57 Q CA -0.848 54.992 55.803 0.062 0.000 0.808 57 Q CB 2.689 31.463 28.738 0.059 0.000 1.327 57 Q HN -0.056 nan 8.270 nan 0.000 0.441 58 G N 1.121 110.030 108.800 0.181 0.000 2.732 58 G HA2 0.305 4.265 3.960 0.000 0.000 0.295 58 G HA3 0.305 4.265 3.960 0.000 0.000 0.295 58 G C -1.929 173.147 174.900 0.292 0.000 1.456 58 G CA -0.483 44.723 45.100 0.177 0.000 1.050 58 G HN 0.540 nan 8.290 nan 0.000 0.525 59 Y N 2.866 123.223 120.300 0.096 0.000 2.605 59 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 59 Y C -0.336 175.616 175.900 0.086 0.000 1.111 59 Y CA 0.051 58.232 58.100 0.135 0.000 1.422 59 Y CB 0.082 38.581 38.460 0.065 0.000 1.193 59 Y HN 0.361 nan 8.280 nan 0.000 0.526 60 F N 5.086 124.839 119.950 -0.329 0.000 2.375 60 F HA 0.626 5.153 4.527 0.000 0.000 0.317 60 F C -0.339 175.375 175.800 -0.142 0.000 1.124 60 F CA -0.327 57.583 58.000 -0.150 0.000 1.050 60 F CB 0.782 39.700 39.000 -0.137 0.000 1.314 60 F HN 0.350 nan 8.300 nan 0.000 0.511 61 L N -1.180 120.163 121.223 0.200 0.000 2.713 61 L HA 0.532 4.872 4.340 0.000 0.000 0.259 61 L C -1.899 175.136 176.870 0.275 0.000 0.968 61 L CA -0.724 54.222 54.840 0.177 0.000 1.094 61 L CB 1.073 43.297 42.059 0.274 0.000 1.607 61 L HN 0.687 nan 8.230 nan 0.000 0.356 62 W N -0.182 121.001 121.300 -0.194 0.000 3.632 62 W HA 0.431 5.091 4.660 0.000 0.000 0.303 62 W C -2.502 173.754 176.519 -0.440 0.000 0.993 62 W CA -0.724 56.553 57.345 -0.114 0.000 0.991 62 W CB 0.166 29.590 29.460 -0.059 0.000 1.250 62 W HN 0.294 nan 8.180 nan 0.000 0.556 63 Y N 4.558 124.276 120.300 -0.970 0.000 2.422 63 Y HA 0.209 4.759 4.550 0.000 0.000 0.344 63 Y C 0.125 175.380 175.900 -1.075 0.000 1.097 63 Y CA -0.871 56.690 58.100 -0.898 0.000 1.307 63 Y CB 1.472 39.724 38.460 -0.346 0.000 1.102 63 Y HN 0.427 nan 8.280 nan 0.000 0.520 64 Q N 3.843 122.793 119.800 -1.416 0.000 2.281 64 Q HA 0.515 4.855 4.340 0.000 0.000 0.267 64 Q C -0.742 175.136 176.000 -0.203 0.000 1.053 64 Q CA -0.216 55.239 55.803 -0.579 0.000 0.905 64 Q CB 0.696 29.335 28.738 -0.166 0.000 1.195 64 Q HN 0.587 nan 8.270 nan 0.000 0.398 65 V N 0.276 120.149 119.914 -0.069 0.000 3.206 65 V HA 0.622 4.742 4.120 0.000 0.000 0.305 65 V C -1.107 175.036 176.094 0.082 0.000 1.257 65 V CA -1.139 61.168 62.300 0.012 0.000 1.057 65 V CB 1.925 33.755 31.823 0.011 0.000 1.075 65 V HN 0.851 nan 8.190 nan 0.000 0.443 66 E N 1.656 121.901 120.200 0.076 0.000 2.232 66 E HA 0.896 5.246 4.350 0.000 0.000 0.264 66 E C -0.671 176.007 176.600 0.130 0.000 0.973 66 E CA -0.696 55.761 56.400 0.094 0.000 0.849 66 E CB 1.980 31.706 29.700 0.044 0.000 1.198 66 E HN 0.997 nan 8.360 nan 0.000 0.407 67 M N 0.027 119.726 119.600 0.164 0.000 3.306 67 M HA 0.335 4.815 4.480 0.000 0.000 0.270 67 M C -2.987 173.413 176.300 0.166 0.000 0.870 67 M CA -1.368 54.013 55.300 0.135 0.000 0.838 67 M CB 1.652 34.311 32.600 0.098 0.000 1.575 67 M HN 0.127 nan 8.290 nan 0.000 0.573 68 P HA 0.225 nan 4.420 nan 0.000 0.292 68 P C -0.120 177.222 177.300 0.071 0.000 1.287 68 P CA -0.082 63.064 63.100 0.078 0.000 0.800 68 P CB 1.203 32.921 31.700 0.029 0.000 0.945 69 E N 5.298 125.568 120.200 0.117 0.000 2.024 69 E HA -0.345 4.005 4.350 0.000 0.000 0.236 69 E C 1.004 177.586 176.600 -0.030 0.000 0.995 69 E CA 2.074 58.533 56.400 0.097 0.000 0.904 69 E CB -1.991 27.762 29.700 0.088 0.000 0.823 69 E HN 0.639 nan 8.360 nan 0.000 0.552 70 D N 2.022 122.403 120.400 -0.032 0.000 1.686 70 D HA -0.379 4.261 4.640 0.000 0.000 0.614 70 D C 1.834 178.052 176.300 -0.136 0.000 0.720 70 D CA 2.619 56.577 54.000 -0.071 0.000 1.723 70 D CB -1.164 39.601 40.800 -0.059 0.000 0.449 70 D HN 0.375 nan 8.370 nan 0.000 0.294 71 R N 0.683 121.081 120.500 -0.170 0.000 2.273 71 R HA -0.266 4.074 4.340 0.000 0.000 0.229 71 R C 2.536 178.631 176.300 -0.342 0.000 1.104 71 R CA 2.844 58.766 56.100 -0.296 0.000 0.870 71 R CB -1.296 28.828 30.300 -0.294 0.000 0.894 71 R HN 0.363 nan 8.270 nan 0.000 0.421 72 V N 1.618 121.340 119.914 -0.321 0.000 2.408 72 V HA -0.509 3.611 4.120 0.000 0.000 0.234 72 V C 1.755 177.684 176.094 -0.275 0.000 1.047 72 V CA 2.696 64.790 62.300 -0.344 0.000 1.096 72 V CB -0.708 30.852 31.823 -0.438 0.000 0.917 72 V HN 0.577 nan 8.190 nan 0.000 0.479 73 N N -0.281 118.287 118.700 -0.220 0.000 2.049 73 N HA -0.230 4.510 4.740 0.000 0.000 0.198 73 N C 1.513 176.924 175.510 -0.166 0.000 1.030 73 N CA 2.252 55.207 53.050 -0.158 0.000 0.870 73 N CB -0.829 37.585 38.487 -0.121 0.000 1.045 73 N HN 0.737 nan 8.380 nan 0.000 0.434 74 D N 1.300 121.548 120.400 -0.253 0.000 2.127 74 D HA -0.172 4.468 4.640 0.000 0.000 0.190 74 D C 2.268 178.483 176.300 -0.141 0.000 1.000 74 D CA 0.702 54.541 54.000 -0.268 0.000 0.839 74 D CB -0.449 40.007 40.800 -0.573 0.000 0.955 74 D HN 0.204 nan 8.370 nan 0.000 0.446 75 L N 0.847 121.905 121.223 -0.275 0.000 1.997 75 L HA -0.304 4.036 4.340 0.000 0.000 0.216 75 L C 2.609 179.506 176.870 0.045 0.000 1.074 75 L CA 1.648 56.553 54.840 0.107 0.000 0.763 75 L CB -0.407 41.652 42.059 0.000 0.000 0.890 75 L HN -0.001 nan 8.230 nan 0.000 0.434 76 A N -0.076 122.713 122.820 -0.051 0.000 1.863 76 A HA -0.361 3.959 4.320 0.000 0.000 0.218 76 A C 2.366 179.945 177.584 -0.009 0.000 1.233 76 A CA 2.576 54.589 52.037 -0.040 0.000 0.655 76 A CB -0.933 18.030 19.000 -0.061 0.000 0.839 76 A HN 0.494 nan 8.150 nan 0.000 0.454 77 R N -0.391 120.105 120.500 -0.007 0.000 2.073 77 R HA -0.216 4.124 4.340 0.000 0.000 0.234 77 R C 2.220 178.538 176.300 0.031 0.000 1.134 77 R CA 2.099 58.204 56.100 0.007 0.000 0.952 77 R CB -0.397 29.903 30.300 0.001 0.000 0.850 77 R HN 0.623 nan 8.270 nan 0.000 0.433 78 E N 0.818 121.066 120.200 0.079 0.000 2.048 78 E HA -0.240 4.110 4.350 0.000 0.000 0.202 78 E C 2.028 178.646 176.600 0.030 0.000 1.021 78 E CA 2.319 58.776 56.400 0.094 0.000 0.825 78 E CB -0.480 29.371 29.700 0.252 0.000 0.756 78 E HN 0.445 nan 8.360 nan 0.000 0.454 79 L N -0.107 121.133 121.223 0.029 0.000 1.956 79 L HA -0.204 4.136 4.340 0.000 0.000 0.216 79 L C 2.726 179.587 176.870 -0.015 0.000 1.073 79 L CA 1.972 56.803 54.840 -0.015 0.000 0.762 79 L CB -0.655 41.389 42.059 -0.024 0.000 0.889 79 L HN 0.134 nan 8.230 nan 0.000 0.433 80 R N 0.143 120.639 120.500 -0.007 0.000 2.417 80 R HA -0.106 4.234 4.340 0.000 0.000 0.220 80 R C 1.999 178.295 176.300 -0.007 0.000 1.128 80 R CA 0.575 56.671 56.100 -0.007 0.000 1.048 80 R CB -0.473 29.825 30.300 -0.004 0.000 0.835 80 R HN 0.491 nan 8.270 nan 0.000 0.483 81 I N 0.568 121.133 120.570 -0.008 0.000 2.252 81 I HA -0.214 3.956 4.170 0.000 0.000 0.245 81 I C 1.062 177.172 176.117 -0.012 0.000 1.102 81 I CA 0.960 62.255 61.300 -0.008 0.000 1.385 81 I CB -0.122 37.872 38.000 -0.011 0.000 1.064 81 I HN 0.087 nan 8.210 nan 0.000 0.414 82 R N 1.652 122.141 120.500 -0.017 0.000 2.774 82 R HA 0.008 4.348 4.340 0.000 0.000 0.269 82 R C 0.510 176.801 176.300 -0.014 0.000 1.068 82 R CA 0.053 56.142 56.100 -0.018 0.000 1.180 82 R CB 0.114 30.400 30.300 -0.024 0.000 1.077 82 R HN 0.123 nan 8.270 nan 0.000 0.513 83 D N 0.777 121.169 120.400 -0.014 0.000 2.232 83 D HA -0.059 4.581 4.640 0.000 0.000 0.220 83 D C 1.270 177.562 176.300 -0.012 0.000 0.982 83 D CA 0.851 54.844 54.000 -0.010 0.000 0.892 83 D CB -0.370 40.424 40.800 -0.009 0.000 1.040 83 D HN 0.428 nan 8.370 nan 0.000 0.463 84 N N 0.871 119.563 118.700 -0.015 0.000 2.389 84 N HA -0.121 4.619 4.740 0.000 0.000 0.194 84 N C 0.522 176.023 175.510 -0.015 0.000 1.008 84 N CA 0.352 53.392 53.050 -0.016 0.000 0.898 84 N CB -0.129 38.343 38.487 -0.024 0.000 0.957 84 N HN 0.079 nan 8.380 nan 0.000 0.447 85 V N 3.464 123.368 119.914 -0.017 0.000 1.935 85 V HA 0.047 4.167 4.120 0.000 0.000 0.262 85 V C 1.513 177.593 176.094 -0.025 0.000 1.726 85 V CA -0.126 62.163 62.300 -0.018 0.000 1.656 85 V CB -0.403 31.409 31.823 -0.017 0.000 1.532 85 V HN 0.110 nan 8.190 nan 0.000 0.509 86 R N 1.492 121.973 120.500 -0.032 0.000 2.227 86 R HA -0.160 4.180 4.340 0.000 0.000 0.259 86 R C 1.121 177.397 176.300 -0.040 0.000 1.139 86 R CA 1.570 57.646 56.100 -0.040 0.000 0.969 86 R CB -0.212 30.048 30.300 -0.066 0.000 0.903 86 R HN 0.541 nan 8.270 nan 0.000 0.452 87 R N -0.829 119.636 120.500 -0.057 0.000 3.070 87 R HA 0.178 4.518 4.340 0.000 0.000 0.249 87 R C -1.686 174.592 176.300 -0.036 0.000 1.124 87 R CA -0.202 55.877 56.100 -0.035 0.000 1.111 87 R CB 1.306 31.592 30.300 -0.024 0.000 1.268 87 R HN -0.090 nan 8.270 nan 0.000 0.466 88 V N 4.869 124.778 119.914 -0.009 0.000 2.713 88 V HA 0.685 4.805 4.120 0.000 0.000 0.307 88 V C 0.120 176.227 176.094 0.021 0.000 1.052 88 V CA -0.616 61.686 62.300 0.003 0.000 0.967 88 V CB 1.877 33.700 31.823 -0.002 0.000 1.019 88 V HN 0.813 nan 8.190 nan 0.000 0.459 89 M N 3.919 123.542 119.600 0.038 0.000 2.325 89 M HA 0.656 5.136 4.480 0.000 0.000 0.285 89 M C -2.440 173.897 176.300 0.062 0.000 1.119 89 M CA -0.289 55.044 55.300 0.055 0.000 0.959 89 M CB 2.041 34.691 32.600 0.082 0.000 1.737 89 M HN 0.419 nan 8.290 nan 0.000 0.486 90 V N 4.513 124.455 119.914 0.047 0.000 2.789 90 V HA 0.809 4.929 4.120 0.000 0.000 0.311 90 V C -0.937 175.213 176.094 0.093 0.000 1.073 90 V CA -0.682 61.649 62.300 0.052 0.000 0.921 90 V CB 2.144 33.953 31.823 -0.023 0.000 1.009 90 V HN 0.717 nan 8.190 nan 0.000 0.426 91 V N 2.674 122.680 119.914 0.153 0.000 2.876 91 V HA 0.453 4.573 4.120 0.000 0.000 0.312 91 V C -0.143 176.107 176.094 0.261 0.000 1.085 91 V CA -1.223 61.183 62.300 0.177 0.000 0.945 91 V CB 2.246 34.157 31.823 0.146 0.000 1.017 91 V HN 0.872 nan 8.190 nan 0.000 0.428 92 K N 2.323 122.849 120.400 0.210 0.000 2.294 92 K HA 0.195 4.515 4.320 0.000 0.000 0.288 92 K C 0.146 176.748 176.600 0.002 0.000 1.072 92 K CA 0.061 56.399 56.287 0.084 0.000 0.960 92 K CB 0.097 32.632 32.500 0.058 0.000 1.043 92 K HN 0.754 nan 8.250 nan 0.000 0.455 93 S N 4.185 119.860 115.700 -0.042 0.000 2.546 93 S HA -0.049 4.421 4.470 0.000 0.000 0.290 93 S C -0.369 174.218 174.600 -0.022 0.000 1.262 93 S CA -0.188 58.016 58.200 0.007 0.000 1.083 93 S CB 0.326 63.538 63.200 0.020 0.000 0.859 93 S HN 0.639 nan 8.310 nan 0.000 0.495 94 Q N 2.038 121.850 119.800 0.020 0.000 2.413 94 Q HA 0.519 4.859 4.340 0.000 0.000 0.276 94 Q C -0.985 175.038 176.000 0.038 0.000 1.099 94 Q CA -1.147 54.663 55.803 0.012 0.000 0.814 94 Q CB 1.395 30.136 28.738 0.006 0.000 1.379 94 Q HN 0.493 nan 8.270 nan 0.000 0.436 95 E N 1.492 121.713 120.200 0.035 0.000 2.459 95 E HA 0.041 4.391 4.350 0.000 0.000 0.264 95 E C -1.978 174.671 176.600 0.082 0.000 1.055 95 E CA -0.953 55.479 56.400 0.053 0.000 0.957 95 E CB -0.154 29.576 29.700 0.049 0.000 0.952 95 E HN 0.420 nan 8.360 nan 0.000 0.448 96 P HA 0.081 nan 4.420 nan 0.000 0.275 96 P C -1.167 176.239 177.300 0.178 0.000 1.227 96 P CA -0.001 63.164 63.100 0.108 0.000 0.781 96 P CB 0.317 32.053 31.700 0.061 0.000 0.906 97 F N 4.260 124.214 119.950 0.007 0.000 2.493 97 F HA 0.506 5.033 4.527 0.000 0.000 0.329 97 F C -1.415 174.386 175.800 0.002 0.000 1.126 97 F CA -1.195 56.808 58.000 0.005 0.000 0.937 97 F CB 0.908 39.912 39.000 0.007 0.000 1.146 97 F HN -0.000 nan 8.300 nan 0.000 0.442 98 L N 4.452 125.420 121.223 -0.425 0.000 2.386 98 L HA 0.964 5.304 4.340 0.000 0.000 0.271 98 L C -0.430 176.192 176.870 -0.415 0.000 0.993 98 L CA -1.560 53.090 54.840 -0.317 0.000 0.819 98 L CB 0.570 42.528 42.059 -0.168 0.000 1.294 98 L HN 0.611 nan 8.230 nan 0.000 0.414 99 A N 1.617 124.283 122.820 -0.257 0.000 2.248 99 A HA 0.651 4.971 4.320 0.000 0.000 0.316 99 A C 0.386 177.894 177.584 -0.126 0.000 1.101 99 A CA -0.399 51.521 52.037 -0.196 0.000 0.875 99 A CB 0.138 19.070 19.000 -0.112 0.000 1.207 99 A HN 0.977 nan 8.150 nan 0.000 0.504 100 N N -1.157 117.486 118.700 -0.094 0.000 2.746 100 N HA -0.134 4.606 4.740 0.000 0.000 0.250 100 N C 0.463 175.928 175.510 -0.076 0.000 1.055 100 N CA -0.083 52.926 53.050 -0.068 0.000 0.699 100 N CB -1.019 37.435 38.487 -0.055 0.000 0.919 100 N HN 1.411 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.768 122.820 -0.087 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.986 52.037 -0.084 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