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 2xg1_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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 R N 0.247 120.681 120.500 -0.109 0.000 2.774 2 R HA 0.700 5.040 4.340 0.000 0.000 0.272 2 R C -0.545 175.422 176.300 -0.556 0.000 1.000 2 R CA -1.029 54.870 56.100 -0.334 0.000 0.906 2 R CB 3.101 33.142 30.300 -0.431 0.000 1.227 2 R HN 0.510 nan 8.270 nan 0.000 0.468 3 R N 1.836 122.041 120.500 -0.492 0.000 2.221 3 R HA 0.297 4.637 4.340 0.000 0.000 0.327 3 R C -1.225 174.801 176.300 -0.456 0.000 1.033 3 R CA -0.051 55.842 56.100 -0.345 0.000 0.887 3 R CB 0.484 30.698 30.300 -0.142 0.000 1.057 3 R HN 0.465 nan 8.270 nan 0.000 0.455 4 Y N 1.102 121.429 120.300 0.044 0.000 2.524 4 Y HA 0.265 4.815 4.550 -0.000 0.000 0.344 4 Y C -0.213 175.736 175.900 0.083 0.000 1.012 4 Y CA -1.054 57.082 58.100 0.060 0.000 1.068 4 Y CB 2.037 40.517 38.460 0.032 0.000 1.249 4 Y HN 0.463 nan 8.280 nan 0.000 0.468 5 E N 1.809 122.206 120.200 0.328 0.000 2.103 5 E HA 0.341 4.691 4.350 0.000 0.000 0.254 5 E C -1.217 175.570 176.600 0.311 0.000 0.940 5 E CA -0.493 56.141 56.400 0.389 0.000 0.771 5 E CB 1.065 31.184 29.700 0.698 0.000 1.153 5 E HN 0.298 nan 8.360 nan 0.000 0.428 6 V N 4.266 124.274 119.914 0.157 0.000 2.403 6 V HA 0.011 4.131 4.120 0.000 0.000 0.265 6 V C 0.261 176.434 176.094 0.130 0.000 1.034 6 V CA -0.337 62.005 62.300 0.070 0.000 1.036 6 V CB -0.345 31.431 31.823 -0.079 0.000 1.032 6 V HN 0.544 nan 8.190 nan 0.000 0.478 7 N N 5.612 124.410 118.700 0.163 0.000 2.489 7 N HA 0.751 5.491 4.740 0.000 0.000 0.284 7 N C -0.535 175.009 175.510 0.057 0.000 1.158 7 N CA -0.473 52.702 53.050 0.208 0.000 0.965 7 N CB 2.293 40.920 38.487 0.233 0.000 1.195 7 N HN 0.492 nan 8.380 nan 0.000 0.506 8 I N -0.088 120.515 120.570 0.055 0.000 2.842 8 I HA 0.305 4.475 4.170 0.000 0.000 0.297 8 I C -1.178 174.883 176.117 -0.094 0.000 1.380 8 I CA -0.890 60.385 61.300 -0.041 0.000 1.018 8 I CB 2.408 40.359 38.000 -0.081 0.000 1.311 8 I HN -0.002 nan 8.210 nan 0.000 0.439 9 V N 5.210 125.028 119.914 -0.159 0.000 2.876 9 V HA 0.639 4.759 4.120 0.000 0.000 0.312 9 V C -0.832 175.193 176.094 -0.115 0.000 1.085 9 V CA -0.563 61.575 62.300 -0.271 0.000 0.945 9 V CB 2.431 33.983 31.823 -0.452 0.000 1.017 9 V HN 0.395 nan 8.190 nan 0.000 0.428 10 L N 1.794 122.989 121.223 -0.047 0.000 2.359 10 L HA 0.531 4.871 4.340 0.000 0.000 0.256 10 L C 0.152 177.019 176.870 -0.005 0.000 1.026 10 L CA -0.602 54.233 54.840 -0.008 0.000 0.828 10 L CB 1.502 43.577 42.059 0.028 0.000 1.406 10 L HN 0.584 nan 8.230 nan 0.000 0.413 11 N N 3.775 122.463 118.700 -0.020 0.000 2.394 11 N HA -0.017 4.723 4.740 0.000 0.000 0.282 11 N C -1.740 173.764 175.510 -0.011 0.000 1.351 11 N CA -0.676 52.364 53.050 -0.017 0.000 0.936 11 N CB 0.634 39.108 38.487 -0.023 0.000 1.274 11 N HN 0.354 nan 8.380 nan 0.000 0.489 12 P HA -0.045 nan 4.420 nan 0.000 0.261 12 P C -0.793 176.516 177.300 0.016 0.000 1.288 12 P CA 0.583 63.715 63.100 0.053 0.000 0.751 12 P CB -0.068 31.684 31.700 0.087 0.000 1.103 13 N N -0.118 118.575 118.700 -0.011 0.000 2.599 13 N HA 0.290 5.030 4.740 0.000 0.000 0.309 13 N C -0.776 174.713 175.510 -0.035 0.000 1.743 13 N CA -0.090 52.950 53.050 -0.016 0.000 0.918 13 N CB 0.431 38.914 38.487 -0.006 0.000 1.339 13 N HN 0.080 nan 8.380 nan 0.000 0.493 14 L N 1.025 122.209 121.223 -0.064 0.000 2.404 14 L HA 0.389 4.729 4.340 0.000 0.000 0.272 14 L C -0.592 176.221 176.870 -0.095 0.000 0.980 14 L CA -1.240 53.555 54.840 -0.075 0.000 0.836 14 L CB 1.515 43.522 42.059 -0.087 0.000 1.238 14 L HN 0.231 nan 8.230 nan 0.000 0.408 15 D N 1.899 122.260 120.400 -0.064 0.000 2.406 15 D HA -0.103 4.537 4.640 0.000 0.000 0.234 15 D C 1.168 177.423 176.300 -0.075 0.000 1.196 15 D CA -0.378 53.587 54.000 -0.059 0.000 0.881 15 D CB 0.751 41.530 40.800 -0.036 0.000 1.205 15 D HN 0.520 nan 8.370 nan 0.000 0.453 16 Q N 1.256 121.016 119.800 -0.066 0.000 2.297 16 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 16 Q C 1.438 177.412 176.000 -0.043 0.000 0.981 16 Q CA 1.425 57.190 55.803 -0.062 0.000 0.876 16 Q CB -0.900 27.817 28.738 -0.036 0.000 0.921 16 Q HN 0.474 nan 8.270 nan 0.000 0.446 17 S N 1.548 117.227 115.700 -0.034 0.000 2.351 17 S HA -0.168 4.302 4.470 0.000 0.000 0.220 17 S C 1.954 176.539 174.600 -0.025 0.000 1.035 17 S CA 1.645 59.831 58.200 -0.023 0.000 1.031 17 S CB -0.156 63.033 63.200 -0.019 0.000 0.928 17 S HN 0.519 nan 8.310 nan 0.000 0.433 18 Q N 0.020 119.800 119.800 -0.033 0.000 2.302 18 Q HA 0.226 4.566 4.340 0.000 0.000 0.202 18 Q C 2.147 178.122 176.000 -0.042 0.000 0.936 18 Q CA 0.196 55.980 55.803 -0.032 0.000 0.886 18 Q CB -0.111 28.608 28.738 -0.031 0.000 0.986 18 Q HN 0.439 nan 8.270 nan 0.000 0.487 19 L N 0.320 121.503 121.223 -0.067 0.000 2.275 19 L HA -0.112 4.228 4.340 0.000 0.000 0.215 19 L C 2.078 178.921 176.870 -0.046 0.000 1.119 19 L CA 0.777 55.562 54.840 -0.092 0.000 0.790 19 L CB -0.137 41.812 42.059 -0.184 0.000 0.919 19 L HN 0.157 nan 8.230 nan 0.000 0.443 20 A N -0.349 122.453 122.820 -0.029 0.000 1.929 20 A HA -0.116 4.204 4.320 0.000 0.000 0.216 20 A C 2.027 179.613 177.584 0.004 0.000 1.176 20 A CA 0.922 52.956 52.037 -0.004 0.000 0.628 20 A CB -0.406 18.591 19.000 -0.004 0.000 0.816 20 A HN 0.343 nan 8.150 nan 0.000 0.444 21 L N 0.173 121.393 121.223 -0.005 0.000 1.943 21 L HA -0.172 4.168 4.340 0.000 0.000 0.215 21 L C 2.651 179.525 176.870 0.006 0.000 1.074 21 L CA 1.986 56.826 54.840 -0.000 0.000 0.759 21 L CB -1.730 40.325 42.059 -0.007 0.000 0.888 21 L HN 0.415 nan 8.230 nan 0.000 0.433 22 E N 0.082 120.282 120.200 -0.001 0.000 2.070 22 E HA -0.277 4.073 4.350 0.000 0.000 0.197 22 E C 2.105 178.721 176.600 0.027 0.000 1.004 22 E CA 1.233 57.635 56.400 0.004 0.000 0.805 22 E CB -0.300 29.395 29.700 -0.008 0.000 0.744 22 E HN 0.398 nan 8.360 nan 0.000 0.451 23 K N 0.763 121.188 120.400 0.042 0.000 2.211 23 K HA -0.180 4.140 4.320 0.000 0.000 0.204 23 K C 2.102 178.755 176.600 0.087 0.000 1.047 23 K CA 1.245 57.587 56.287 0.092 0.000 0.935 23 K CB 0.104 32.664 32.500 0.100 0.000 0.728 23 K HN 0.008 nan 8.250 nan 0.000 0.452 24 E N 0.940 121.172 120.200 0.053 0.000 2.076 24 E HA -0.154 4.196 4.350 0.000 0.000 0.190 24 E C 1.951 178.577 176.600 0.044 0.000 0.979 24 E CA 0.650 57.079 56.400 0.048 0.000 0.807 24 E CB 0.050 29.768 29.700 0.030 0.000 0.761 24 E HN 0.224 nan 8.360 nan 0.000 0.454 25 I N 1.917 122.506 120.570 0.032 0.000 2.151 25 I HA -0.322 3.848 4.170 0.000 0.000 0.243 25 I C 2.655 178.790 176.117 0.029 0.000 1.080 25 I CA 1.144 62.459 61.300 0.025 0.000 1.339 25 I CB -1.111 36.897 38.000 0.013 0.000 1.039 25 I HN 0.180 nan 8.210 nan 0.000 0.409 26 I N 0.317 120.902 120.570 0.024 0.000 2.127 26 I HA -0.342 3.828 4.170 0.000 0.000 0.241 26 I C 2.717 178.860 176.117 0.043 0.000 1.075 26 I CA 1.263 62.562 61.300 -0.000 0.000 1.334 26 I CB -0.622 37.356 38.000 -0.037 0.000 1.040 26 I HN 0.292 nan 8.210 nan 0.000 0.405 27 Q N 0.947 120.802 119.800 0.090 0.000 2.029 27 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 27 Q C 2.292 178.337 176.000 0.075 0.000 0.999 27 Q CA 1.829 57.695 55.803 0.104 0.000 0.857 27 Q CB -0.745 28.049 28.738 0.094 0.000 0.926 27 Q HN 0.516 nan 8.270 nan 0.000 0.415 28 R N 0.349 120.884 120.500 0.058 0.000 2.096 28 R HA -0.172 4.168 4.340 0.000 0.000 0.240 28 R C 2.348 178.690 176.300 0.071 0.000 1.139 28 R CA 1.406 57.536 56.100 0.049 0.000 0.952 28 R CB -0.586 29.736 30.300 0.036 0.000 0.854 28 R HN 0.333 nan 8.270 nan 0.000 0.436 29 A N 1.630 124.502 122.820 0.087 0.000 1.848 29 A HA -0.226 4.094 4.320 0.000 0.000 0.217 29 A C 2.200 179.915 177.584 0.219 0.000 1.220 29 A CA 1.889 54.020 52.037 0.157 0.000 0.645 29 A CB -1.061 17.992 19.000 0.089 0.000 0.842 29 A HN 0.272 nan 8.150 nan 0.000 0.451 30 L N -0.931 120.365 121.223 0.122 0.000 2.051 30 L HA -0.275 4.065 4.340 0.000 0.000 0.214 30 L C 2.694 179.648 176.870 0.139 0.000 1.076 30 L CA 2.037 56.948 54.840 0.118 0.000 0.758 30 L CB -1.069 41.035 42.059 0.075 0.000 0.890 30 L HN 0.529 nan 8.230 nan 0.000 0.433 31 E N 1.433 121.694 120.200 0.102 0.000 2.031 31 E HA -0.221 4.129 4.350 0.000 0.000 0.193 31 E C 1.821 178.450 176.600 0.048 0.000 0.994 31 E CA 1.748 58.188 56.400 0.067 0.000 0.800 31 E CB -0.288 29.439 29.700 0.045 0.000 0.752 31 E HN 0.629 nan 8.360 nan 0.000 0.447 32 N N -0.823 117.895 118.700 0.030 0.000 2.137 32 N HA -0.210 4.530 4.740 0.000 0.000 0.190 32 N C 1.010 176.389 175.510 -0.219 0.000 1.017 32 N CA 1.072 54.060 53.050 -0.103 0.000 0.859 32 N CB -0.222 38.170 38.487 -0.157 0.000 1.002 32 N HN 0.221 nan 8.380 nan 0.000 0.428 33 Y N 0.246 120.546 120.300 -0.001 0.000 2.495 33 Y HA 0.246 4.796 4.550 0.000 0.000 0.293 33 Y C 1.203 177.109 175.900 0.010 0.000 1.186 33 Y CA -0.361 57.739 58.100 -0.001 0.000 1.266 33 Y CB 0.206 38.660 38.460 -0.010 0.000 1.101 33 Y HN -0.016 nan 8.280 nan 0.000 0.517 34 G N 1.269 110.124 108.800 0.091 0.000 2.367 34 G HA2 -0.071 3.889 3.960 0.000 0.000 0.295 34 G HA3 -0.071 3.889 3.960 0.000 0.000 0.295 34 G C -0.083 174.873 174.900 0.093 0.000 1.019 34 G CA 0.254 45.397 45.100 0.072 0.000 1.224 34 G HN 0.652 nan 8.290 nan 0.000 0.510 35 A N 1.641 124.519 122.820 0.096 0.000 2.709 35 A HA 0.716 5.036 4.320 0.000 0.000 0.332 35 A C 0.609 178.234 177.584 0.069 0.000 1.241 35 A CA -0.331 51.761 52.037 0.092 0.000 0.782 35 A CB 0.466 19.528 19.000 0.103 0.000 1.109 35 A HN 0.738 nan 8.150 nan 0.000 0.472 36 R N 2.106 122.637 120.500 0.051 0.000 2.522 36 R HA 0.314 4.654 4.340 0.000 0.000 0.284 36 R C -0.383 175.932 176.300 0.026 0.000 1.032 36 R CA 0.152 56.272 56.100 0.033 0.000 1.049 36 R CB 0.349 30.661 30.300 0.021 0.000 0.956 36 R HN 0.419 nan 8.270 nan 0.000 0.422 37 V N 4.092 124.016 119.914 0.018 0.000 3.036 37 V HA 0.163 4.283 4.120 0.000 0.000 0.308 37 V C 0.741 176.809 176.094 -0.043 0.000 1.070 37 V CA -0.125 62.172 62.300 -0.005 0.000 1.056 37 V CB 1.639 33.460 31.823 -0.003 0.000 1.084 37 V HN 0.920 nan 8.190 nan 0.000 0.471 38 E N 0.507 120.654 120.200 -0.088 0.000 3.788 38 E HA 0.318 4.668 4.350 0.000 0.000 0.252 38 E C -0.173 176.342 176.600 -0.142 0.000 1.028 38 E CA -0.842 55.502 56.400 -0.093 0.000 0.965 38 E CB 0.270 29.922 29.700 -0.081 0.000 2.914 38 E HN 0.439 nan 8.360 nan 0.000 0.544 39 K N 0.952 121.236 120.400 -0.194 0.000 2.284 39 K HA 0.228 4.548 4.320 0.000 0.000 0.243 39 K C 0.145 176.535 176.600 -0.349 0.000 1.075 39 K CA 0.091 56.249 56.287 -0.215 0.000 0.868 39 K CB 0.683 33.066 32.500 -0.196 0.000 1.157 39 K HN 0.222 nan 8.250 nan 0.000 0.512 40 V N 0.986 120.713 119.914 -0.312 0.000 5.731 40 V HA -0.045 4.075 4.120 0.000 0.000 0.592 40 V C -1.358 174.655 176.094 -0.136 0.000 1.740 40 V CA -0.296 61.777 62.300 -0.379 0.000 3.141 40 V CB -0.323 31.225 31.823 -0.458 0.000 0.151 40 V HN 0.699 nan 8.190 nan 0.000 0.529 41 E N 2.091 122.379 120.200 0.146 0.000 2.059 41 E HA 0.030 4.380 4.350 0.000 0.000 0.262 41 E C 0.399 177.101 176.600 0.169 0.000 1.230 41 E CA 0.159 56.687 56.400 0.213 0.000 0.951 41 E CB 0.637 30.552 29.700 0.359 0.000 1.038 41 E HN 0.683 nan 8.360 nan 0.000 0.425 42 E N 4.341 124.577 120.200 0.060 0.000 2.148 42 E HA -0.034 4.316 4.350 0.000 0.000 0.308 42 E C 0.263 176.849 176.600 -0.022 0.000 1.278 42 E CA -0.416 56.014 56.400 0.049 0.000 1.368 42 E CB -0.013 29.716 29.700 0.049 0.000 1.229 42 E HN 0.453 nan 8.360 nan 0.000 0.494 43 L N 2.336 123.557 121.223 -0.003 0.000 2.683 43 L HA -0.167 4.173 4.340 0.000 0.000 0.236 43 L C 1.370 178.127 176.870 -0.190 0.000 1.179 43 L CA 1.707 56.502 54.840 -0.075 0.000 0.822 43 L CB -1.767 40.246 42.059 -0.075 0.000 0.952 43 L HN 0.706 nan 8.230 nan 0.000 0.455 44 G N -0.733 107.812 108.800 -0.425 0.000 2.601 44 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 44 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 44 G C -0.058 174.459 174.900 -0.638 0.000 1.289 44 G CA 0.056 44.678 45.100 -0.798 0.000 0.920 44 G HN 0.350 nan 8.290 nan 0.000 0.571 45 L N 1.002 122.153 121.223 -0.119 0.000 2.325 45 L HA 0.640 4.980 4.340 0.000 0.000 0.284 45 L C 0.762 177.697 176.870 0.109 0.000 1.089 45 L CA -0.624 54.325 54.840 0.182 0.000 0.836 45 L CB -0.028 42.232 42.059 0.335 0.000 1.184 45 L HN 0.615 nan 8.230 nan 0.000 0.444 46 R N 4.257 124.850 120.500 0.155 0.000 2.732 46 R HA 0.480 4.820 4.340 0.000 0.000 0.278 46 R C -0.728 175.632 176.300 0.099 0.000 0.976 46 R CA -0.970 55.164 56.100 0.057 0.000 0.963 46 R CB 1.722 31.941 30.300 -0.134 0.000 1.150 46 R HN 0.565 nan 8.270 nan 0.000 0.478 47 R N 2.560 123.079 120.500 0.030 0.000 2.234 47 R HA 0.221 4.561 4.340 0.000 0.000 0.324 47 R C -0.474 175.834 176.300 0.013 0.000 1.054 47 R CA -0.253 55.865 56.100 0.029 0.000 0.912 47 R CB 0.349 30.655 30.300 0.010 0.000 1.030 47 R HN 0.474 nan 8.270 nan 0.000 0.455 48 L N 3.482 124.716 121.223 0.018 0.000 2.456 48 L HA 0.268 4.608 4.340 0.000 0.000 0.257 48 L C 1.454 178.283 176.870 -0.068 0.000 1.162 48 L CA -0.252 54.565 54.840 -0.038 0.000 0.808 48 L CB 1.035 43.033 42.059 -0.102 0.000 1.136 48 L HN 0.796 nan 8.230 nan 0.000 0.466 49 A N 1.567 124.320 122.820 -0.111 0.000 1.826 49 A HA -0.052 4.268 4.320 0.000 0.000 0.214 49 A C 0.414 178.016 177.584 0.031 0.000 1.212 49 A CA 1.040 53.067 52.037 -0.017 0.000 0.605 49 A CB -0.497 18.542 19.000 0.065 0.000 0.861 49 A HN 0.666 nan 8.150 nan 0.000 0.447 50 Y N -0.373 119.950 120.300 0.038 0.000 2.331 50 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 50 Y C -2.668 173.252 175.900 0.032 0.000 0.992 50 Y CA -4.167 53.951 58.100 0.030 0.000 1.121 50 Y CB -0.048 38.427 38.460 0.025 0.000 1.184 50 Y HN 0.069 nan 8.280 nan 0.000 0.469 51 P HA -0.016 nan 4.420 nan 0.000 0.258 51 P C -0.493 176.871 177.300 0.107 0.000 1.172 51 P CA 0.718 63.859 63.100 0.068 0.000 0.762 51 P CB 0.888 32.632 31.700 0.074 0.000 0.764 52 I N 2.838 123.419 120.570 0.019 0.000 2.371 52 I HA 0.311 4.481 4.170 0.000 0.000 0.282 52 I C 0.664 176.797 176.117 0.027 0.000 1.031 52 I CA -0.429 60.898 61.300 0.046 0.000 1.180 52 I CB 0.820 38.801 38.000 -0.032 0.000 1.336 52 I HN 0.558 nan 8.210 nan 0.000 0.467 53 A N 5.773 128.620 122.820 0.044 0.000 3.194 53 A HA -0.175 4.145 4.320 0.000 0.000 0.235 53 A C 0.907 178.504 177.584 0.022 0.000 1.339 53 A CA 0.610 52.662 52.037 0.025 0.000 0.930 53 A CB -1.436 17.570 19.000 0.009 0.000 1.101 53 A HN 0.754 nan 8.150 nan 0.000 0.713 54 K N -1.231 119.188 120.400 0.032 0.000 3.291 54 K HA -0.156 4.164 4.320 0.000 0.000 0.290 54 K C -0.787 175.825 176.600 0.021 0.000 1.235 54 K CA 1.458 57.762 56.287 0.028 0.000 0.848 54 K CB -2.166 30.346 32.500 0.021 0.000 1.295 54 K HN 0.899 nan 8.250 nan 0.000 0.497 55 D N 0.134 120.544 120.400 0.017 0.000 2.575 55 D HA 0.197 4.837 4.640 0.000 0.000 0.250 55 D C -1.976 174.327 176.300 0.006 0.000 1.279 55 D CA -1.493 52.514 54.000 0.012 0.000 0.925 55 D CB 1.971 42.776 40.800 0.008 0.000 1.261 55 D HN -0.266 nan 8.370 nan 0.000 0.567 56 P HA -0.086 nan 4.420 nan 0.000 0.231 56 P C -0.087 177.221 177.300 0.013 0.000 1.158 56 P CA 1.133 64.237 63.100 0.007 0.000 0.763 56 P CB 0.519 32.228 31.700 0.016 0.000 0.805 57 Q N -1.300 118.516 119.800 0.028 0.000 2.416 57 Q HA 0.697 5.037 4.340 0.000 0.000 0.279 57 Q C -0.162 175.879 176.000 0.068 0.000 1.101 57 Q CA -0.963 54.877 55.803 0.062 0.000 0.830 57 Q CB 2.372 31.152 28.738 0.071 0.000 1.402 57 Q HN -0.058 nan 8.270 nan 0.000 0.445 58 G N 0.210 109.093 108.800 0.138 0.000 2.759 58 G HA2 0.349 4.309 3.960 0.000 0.000 0.297 58 G HA3 0.349 4.309 3.960 0.000 0.000 0.297 58 G C -2.355 172.653 174.900 0.180 0.000 1.434 58 G CA -0.451 44.691 45.100 0.069 0.000 0.980 58 G HN 0.454 nan 8.290 nan 0.000 0.531 59 Y N 2.329 122.606 120.300 -0.039 0.000 2.518 59 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 59 Y C -0.440 175.467 175.900 0.012 0.000 0.982 59 Y CA -0.970 57.170 58.100 0.067 0.000 1.234 59 Y CB 0.088 38.571 38.460 0.039 0.000 1.114 59 Y HN 0.341 nan 8.280 nan 0.000 0.515 60 F N 5.031 124.886 119.950 -0.158 0.000 2.382 60 F HA 0.428 4.955 4.527 0.000 0.000 0.331 60 F C -0.665 175.121 175.800 -0.024 0.000 1.121 60 F CA -0.626 57.343 58.000 -0.051 0.000 1.183 60 F CB 0.663 39.635 39.000 -0.047 0.000 1.207 60 F HN 0.203 nan 8.300 nan 0.000 0.555 61 L N 2.736 124.143 121.223 0.306 0.000 2.563 61 L HA 0.181 4.521 4.340 0.000 0.000 0.259 61 L C -1.198 176.015 176.870 0.571 0.000 1.034 61 L CA -0.242 54.840 54.840 0.403 0.000 0.899 61 L CB 0.618 42.988 42.059 0.517 0.000 1.159 61 L HN 0.593 nan 8.230 nan 0.000 0.456 62 W N 3.704 125.175 121.300 0.286 0.000 2.218 62 W HA 0.379 5.039 4.660 0.000 0.000 0.326 62 W C -0.871 175.882 176.519 0.391 0.000 1.276 62 W CA -0.309 57.208 57.345 0.288 0.000 1.210 62 W CB 0.441 29.986 29.460 0.142 0.000 1.143 62 W HN 0.396 nan 8.180 nan 0.000 0.563 63 Y N 5.428 125.351 120.300 -0.628 0.000 2.592 63 Y HA 0.073 4.623 4.550 -0.000 0.000 0.354 63 Y C 0.169 175.575 175.900 -0.824 0.000 1.063 63 Y CA -1.323 56.405 58.100 -0.620 0.000 1.205 63 Y CB 0.580 38.895 38.460 -0.242 0.000 1.106 63 Y HN 0.333 nan 8.280 nan 0.000 0.649 64 Q N 3.084 122.125 119.800 -1.265 0.000 2.275 64 Q HA 0.259 4.599 4.340 0.000 0.000 0.293 64 Q C -0.907 174.924 176.000 -0.281 0.000 1.129 64 Q CA 0.167 55.537 55.803 -0.722 0.000 0.971 64 Q CB 0.253 28.569 28.738 -0.703 0.000 1.098 64 Q HN 0.448 nan 8.270 nan 0.000 0.386 65 V N 0.761 120.615 119.914 -0.101 0.000 3.078 65 V HA 0.719 4.839 4.120 0.000 0.000 0.311 65 V C -0.786 175.325 176.094 0.029 0.000 1.138 65 V CA -1.092 61.199 62.300 -0.015 0.000 1.007 65 V CB 2.047 33.895 31.823 0.041 0.000 1.045 65 V HN 0.848 nan 8.190 nan 0.000 0.432 66 E N 3.084 123.301 120.200 0.028 0.000 2.249 66 E HA 0.901 5.251 4.350 0.000 0.000 0.263 66 E C -0.658 175.991 176.600 0.082 0.000 0.950 66 E CA -0.771 55.643 56.400 0.023 0.000 0.827 66 E CB 2.163 31.860 29.700 -0.004 0.000 1.220 66 E HN 1.083 nan 8.360 nan 0.000 0.411 67 M N 0.174 119.833 119.600 0.099 0.000 3.306 67 M HA 0.328 4.808 4.480 0.000 0.000 0.270 67 M C -3.017 173.381 176.300 0.162 0.000 0.870 67 M CA -1.273 54.110 55.300 0.138 0.000 0.838 67 M CB 1.632 34.340 32.600 0.180 0.000 1.575 67 M HN 0.164 nan 8.290 nan 0.000 0.573 68 P HA 0.215 nan 4.420 nan 0.000 0.292 68 P C -0.186 177.227 177.300 0.188 0.000 1.287 68 P CA -0.017 63.165 63.100 0.137 0.000 0.800 68 P CB 1.109 32.866 31.700 0.095 0.000 0.945 69 E N 5.436 125.768 120.200 0.219 0.000 1.928 69 E HA -0.303 4.047 4.350 0.000 0.000 0.215 69 E C 1.083 177.724 176.600 0.069 0.000 0.964 69 E CA 1.903 58.440 56.400 0.229 0.000 0.882 69 E CB -1.849 27.978 29.700 0.211 0.000 0.814 69 E HN 0.613 nan 8.360 nan 0.000 0.565 70 D N 1.609 122.041 120.400 0.054 0.000 4.269 70 D HA -0.348 4.292 4.640 0.000 0.000 0.343 70 D C 1.762 178.065 176.300 0.004 0.000 1.351 70 D CA 2.523 56.537 54.000 0.024 0.000 1.052 70 D CB -1.135 39.687 40.800 0.038 0.000 0.912 70 D HN 0.346 nan 8.370 nan 0.000 0.642 71 R N 0.464 120.990 120.500 0.043 0.000 2.397 71 R HA 0.025 4.365 4.340 0.000 0.000 0.213 71 R C 2.284 178.548 176.300 -0.060 0.000 1.102 71 R CA 0.538 56.682 56.100 0.075 0.000 1.040 71 R CB -0.288 30.139 30.300 0.211 0.000 0.844 71 R HN 0.351 nan 8.270 nan 0.000 0.478 72 V N 0.829 120.665 119.914 -0.131 0.000 2.358 72 V HA -0.235 3.885 4.120 0.000 0.000 0.246 72 V C 1.686 177.618 176.094 -0.270 0.000 1.047 72 V CA 1.753 63.886 62.300 -0.277 0.000 1.035 72 V CB -0.189 31.343 31.823 -0.485 0.000 0.658 72 V HN 0.368 nan 8.190 nan 0.000 0.452 73 N N 0.584 119.170 118.700 -0.191 0.000 2.025 73 N HA -0.181 4.559 4.740 0.000 0.000 0.194 73 N C 1.578 176.983 175.510 -0.174 0.000 1.044 73 N CA 2.109 55.066 53.050 -0.154 0.000 0.851 73 N CB -0.613 37.818 38.487 -0.093 0.000 1.036 73 N HN 0.606 nan 8.380 nan 0.000 0.422 74 D N 1.334 121.641 120.400 -0.155 0.000 2.127 74 D HA -0.188 4.452 4.640 0.000 0.000 0.190 74 D C 2.148 178.192 176.300 -0.427 0.000 1.000 74 D CA 0.804 54.707 54.000 -0.163 0.000 0.839 74 D CB -0.514 40.300 40.800 0.024 0.000 0.955 74 D HN 0.109 nan 8.370 nan 0.000 0.446 75 L N 1.519 122.250 121.223 -0.819 0.000 1.976 75 L HA -0.261 4.079 4.340 0.000 0.000 0.223 75 L C 2.372 178.951 176.870 -0.485 0.000 1.081 75 L CA 2.676 56.887 54.840 -1.048 0.000 0.784 75 L CB -1.059 40.525 42.059 -0.791 0.000 0.896 75 L HN 0.045 nan 8.230 nan 0.000 0.438 76 A N -0.552 122.066 122.820 -0.338 0.000 1.971 76 A HA -0.336 3.984 4.320 0.000 0.000 0.222 76 A C 2.548 180.029 177.584 -0.172 0.000 1.182 76 A CA 2.335 54.240 52.037 -0.220 0.000 0.649 76 A CB -0.827 18.064 19.000 -0.182 0.000 0.818 76 A HN 0.642 nan 8.150 nan 0.000 0.458 77 R N -0.500 119.897 120.500 -0.171 0.000 2.061 77 R HA -0.189 4.151 4.340 0.000 0.000 0.230 77 R C 2.207 178.451 176.300 -0.094 0.000 1.140 77 R CA 1.887 57.921 56.100 -0.109 0.000 0.940 77 R CB -0.401 29.848 30.300 -0.086 0.000 0.839 77 R HN 0.510 nan 8.270 nan 0.000 0.429 78 E N 0.829 120.962 120.200 -0.112 0.000 2.065 78 E HA -0.217 4.133 4.350 0.000 0.000 0.201 78 E C 2.072 178.636 176.600 -0.060 0.000 1.016 78 E CA 1.992 58.363 56.400 -0.048 0.000 0.818 78 E CB -0.414 29.284 29.700 -0.004 0.000 0.749 78 E HN 0.451 nan 8.360 nan 0.000 0.453 79 L N -0.315 120.842 121.223 -0.110 0.000 2.042 79 L HA -0.146 4.194 4.340 0.000 0.000 0.210 79 L C 2.840 179.663 176.870 -0.079 0.000 1.076 79 L CA 1.655 56.435 54.840 -0.101 0.000 0.749 79 L CB -0.454 41.518 42.059 -0.145 0.000 0.893 79 L HN 0.117 nan 8.230 nan 0.000 0.432 80 R N 0.337 120.790 120.500 -0.078 0.000 2.316 80 R HA -0.041 4.299 4.340 0.000 0.000 0.202 80 R C 2.061 178.336 176.300 -0.041 0.000 1.029 80 R CA 0.303 56.367 56.100 -0.059 0.000 1.018 80 R CB -0.071 30.195 30.300 -0.058 0.000 0.888 80 R HN 0.355 nan 8.270 nan 0.000 0.471 81 I N 0.771 121.320 120.570 -0.036 0.000 2.045 81 I HA -0.264 3.906 4.170 0.000 0.000 0.233 81 I C 0.665 176.770 176.117 -0.020 0.000 1.048 81 I CA 0.800 62.086 61.300 -0.023 0.000 1.313 81 I CB -0.417 37.575 38.000 -0.014 0.000 1.043 81 I HN 0.055 nan 8.210 nan 0.000 0.393 82 R N 2.485 122.973 120.500 -0.019 0.000 2.478 82 R HA -0.166 4.174 4.340 0.000 0.000 0.277 82 R C 0.482 176.771 176.300 -0.019 0.000 0.913 82 R CA 0.506 56.596 56.100 -0.017 0.000 1.125 82 R CB -0.528 29.761 30.300 -0.018 0.000 0.863 82 R HN 0.374 nan 8.270 nan 0.000 0.426 83 D N 1.392 121.783 120.400 -0.015 0.000 2.310 83 D HA -0.089 4.551 4.640 0.000 0.000 0.212 83 D C 0.891 177.181 176.300 -0.017 0.000 0.965 83 D CA 0.954 54.945 54.000 -0.015 0.000 0.879 83 D CB 0.144 40.937 40.800 -0.011 0.000 0.921 83 D HN 0.432 nan 8.370 nan 0.000 0.510 84 N N -0.081 118.607 118.700 -0.020 0.000 2.325 84 N HA 0.008 4.748 4.740 0.000 0.000 0.182 84 N C -0.164 175.329 175.510 -0.028 0.000 1.088 84 N CA 0.085 53.121 53.050 -0.023 0.000 0.879 84 N CB 1.283 39.755 38.487 -0.025 0.000 0.983 84 N HN 0.025 nan 8.380 nan 0.000 0.471 85 V N 2.558 122.455 119.914 -0.030 0.000 2.372 85 V HA 0.169 4.289 4.120 0.000 0.000 0.261 85 V C 0.795 176.864 176.094 -0.042 0.000 1.055 85 V CA -0.054 62.223 62.300 -0.039 0.000 0.930 85 V CB 0.332 32.130 31.823 -0.042 0.000 1.031 85 V HN 0.054 nan 8.190 nan 0.000 0.479 86 R N 4.024 124.492 120.500 -0.054 0.000 3.039 86 R HA 0.614 4.954 4.340 0.000 0.000 0.336 86 R C -0.155 176.110 176.300 -0.057 0.000 1.258 86 R CA -0.566 55.504 56.100 -0.050 0.000 1.125 86 R CB 0.307 30.578 30.300 -0.049 0.000 1.427 86 R HN 0.530 nan 8.270 nan 0.000 0.588 87 R N -1.158 119.307 120.500 -0.057 0.000 5.364 87 R HA -0.016 4.324 4.340 0.000 0.000 0.246 87 R C -1.503 174.763 176.300 -0.056 0.000 0.927 87 R CA -0.141 55.930 56.100 -0.048 0.000 1.276 87 R CB 0.213 30.482 30.300 -0.053 0.000 1.275 87 R HN -0.017 nan 8.270 nan 0.000 0.685 88 V N 3.387 123.276 119.914 -0.042 0.000 3.187 88 V HA 0.233 4.353 4.120 0.000 0.000 0.402 88 V C 0.610 176.686 176.094 -0.029 0.000 1.457 88 V CA -0.282 61.987 62.300 -0.051 0.000 1.409 88 V CB 0.829 32.606 31.823 -0.077 0.000 1.218 88 V HN 0.769 nan 8.190 nan 0.000 0.595 89 M N 2.158 121.760 119.600 0.003 0.000 2.882 89 M HA 0.037 4.517 4.480 0.000 0.000 0.389 89 M C -0.532 175.790 176.300 0.037 0.000 1.812 89 M CA 0.973 56.288 55.300 0.025 0.000 1.236 89 M CB 0.066 32.699 32.600 0.056 0.000 2.103 89 M HN 0.198 nan 8.290 nan 0.000 0.475 90 V N 5.888 125.804 119.914 0.003 0.000 2.785 90 V HA 0.558 4.678 4.120 0.000 0.000 0.300 90 V C 0.073 176.198 176.094 0.051 0.000 1.062 90 V CA -0.539 61.767 62.300 0.009 0.000 1.029 90 V CB 1.837 33.609 31.823 -0.084 0.000 1.024 90 V HN 0.665 nan 8.190 nan 0.000 0.477 91 V N 2.576 122.565 119.914 0.126 0.000 3.147 91 V HA 0.424 4.544 4.120 0.000 0.000 0.306 91 V C -0.414 175.861 176.094 0.302 0.000 1.209 91 V CA -1.200 61.201 62.300 0.169 0.000 1.023 91 V CB 2.252 34.172 31.823 0.161 0.000 1.059 91 V HN 0.823 nan 8.190 nan 0.000 0.435 92 K N 1.247 121.821 120.400 0.290 0.000 2.234 92 K HA 0.482 4.802 4.320 0.000 0.000 0.282 92 K C -0.070 176.622 176.600 0.153 0.000 1.039 92 K CA -0.173 56.306 56.287 0.321 0.000 0.928 92 K CB 1.024 33.670 32.500 0.244 0.000 1.039 92 K HN 0.772 nan 8.250 nan 0.000 0.470 93 S N 3.080 118.825 115.700 0.075 0.000 2.549 93 S HA 0.098 4.569 4.470 0.000 0.000 0.279 93 S C -0.627 174.002 174.600 0.049 0.000 1.321 93 S CA -0.382 57.866 58.200 0.080 0.000 1.054 93 S CB 0.846 64.083 63.200 0.061 0.000 0.899 93 S HN 0.513 nan 8.310 nan 0.000 0.497 94 Q N 1.414 121.255 119.800 0.068 0.000 2.347 94 Q HA 0.246 4.587 4.340 0.000 0.000 0.271 94 Q C -1.150 174.890 176.000 0.066 0.000 1.064 94 Q CA -0.686 55.150 55.803 0.054 0.000 0.800 94 Q CB 2.073 30.840 28.738 0.048 0.000 1.304 94 Q HN 0.599 nan 8.270 nan 0.000 0.438 95 E N 3.070 123.308 120.200 0.064 0.000 2.383 95 E HA 0.070 4.420 4.350 0.000 0.000 0.257 95 E C -2.210 174.445 176.600 0.092 0.000 1.079 95 E CA -1.248 55.193 56.400 0.069 0.000 0.934 95 E CB -0.403 29.334 29.700 0.063 0.000 0.978 95 E HN 0.198 nan 8.360 nan 0.000 0.462 96 P HA -0.186 nan 4.420 nan 0.000 0.255 96 P C -1.004 176.370 177.300 0.124 0.000 1.141 96 P CA 0.573 63.722 63.100 0.082 0.000 0.767 96 P CB 0.088 31.808 31.700 0.035 0.000 0.726 97 F N 4.568 124.514 119.950 -0.007 0.000 2.396 97 F HA 0.391 4.918 4.527 0.000 0.000 0.343 97 F C -0.238 175.556 175.800 -0.010 0.000 1.104 97 F CA -0.427 57.570 58.000 -0.006 0.000 1.161 97 F CB 0.520 39.518 39.000 -0.004 0.000 1.146 97 F HN 0.106 nan 8.300 nan 0.000 0.522 98 L N 5.564 126.477 121.223 -0.517 0.000 2.329 98 L HA 0.744 5.084 4.340 0.000 0.000 0.279 98 L C -0.408 176.215 176.870 -0.413 0.000 1.014 98 L CA -0.900 53.731 54.840 -0.347 0.000 0.814 98 L CB 1.662 43.582 42.059 -0.232 0.000 1.257 98 L HN 0.771 nan 8.230 nan 0.000 0.424 99 A N 1.834 124.542 122.820 -0.185 0.000 2.330 99 A HA 0.504 4.824 4.320 0.000 0.000 0.329 99 A C 0.216 177.749 177.584 -0.085 0.000 1.135 99 A CA -0.532 51.436 52.037 -0.116 0.000 0.817 99 A CB 0.722 19.709 19.000 -0.021 0.000 1.269 99 A HN 0.952 nan 8.150 nan 0.000 0.469 100 N N -1.486 117.176 118.700 -0.064 0.000 2.725 100 N HA -0.200 4.540 4.740 0.000 0.000 0.249 100 N C 0.022 175.496 175.510 -0.061 0.000 1.103 100 N CA 0.412 53.432 53.050 -0.049 0.000 0.707 100 N CB -0.948 37.517 38.487 -0.035 0.000 1.043 100 N HN 1.146 nan 8.380 nan 0.000 0.553 101 A N 0.000 122.769 122.820 -0.085 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 101 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486