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 3knn_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 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 R N -0.105 120.250 120.500 -0.241 0.000 2.854 2 R HA 0.764 5.104 4.340 0.000 0.000 0.271 2 R C -0.739 175.174 176.300 -0.645 0.000 0.994 2 R CA -1.042 54.794 56.100 -0.441 0.000 0.945 2 R CB 2.801 32.760 30.300 -0.569 0.000 1.194 2 R HN 0.570 nan 8.270 nan 0.000 0.476 3 R N 1.431 121.642 120.500 -0.481 0.000 2.390 3 R HA 0.227 4.567 4.340 0.000 0.000 0.291 3 R C -1.241 174.812 176.300 -0.411 0.000 1.070 3 R CA 0.075 55.975 56.100 -0.333 0.000 1.014 3 R CB 0.505 30.722 30.300 -0.138 0.000 1.007 3 R HN 0.483 nan 8.270 nan 0.000 0.466 4 Y N 1.678 121.951 120.300 -0.046 0.000 2.346 4 Y HA 0.183 4.733 4.550 0.000 0.000 0.332 4 Y C -0.511 175.311 175.900 -0.130 0.000 0.985 4 Y CA -1.016 57.047 58.100 -0.061 0.000 1.112 4 Y CB 2.075 40.495 38.460 -0.065 0.000 1.170 4 Y HN 0.560 nan 8.280 nan 0.000 0.447 5 E N 3.148 123.394 120.200 0.077 0.000 1.892 5 E HA 0.241 4.591 4.350 0.000 0.000 0.271 5 E C -0.655 175.874 176.600 -0.118 0.000 1.146 5 E CA -0.327 56.006 56.400 -0.112 0.000 1.096 5 E CB 0.429 30.274 29.700 0.241 0.000 1.155 5 E HN 0.297 nan 8.360 nan 0.000 0.458 6 V N 3.148 122.947 119.914 -0.191 0.000 2.529 6 V HA -0.007 4.113 4.120 0.000 0.000 0.292 6 V C 0.329 176.422 176.094 -0.002 0.000 1.028 6 V CA 0.006 62.260 62.300 -0.077 0.000 1.074 6 V CB 0.368 32.152 31.823 -0.064 0.000 0.958 6 V HN 0.524 nan 8.190 nan 0.000 0.481 7 N N 4.127 122.869 118.700 0.070 0.000 2.384 7 N HA 0.769 5.509 4.740 0.000 0.000 0.301 7 N C -1.014 174.553 175.510 0.095 0.000 1.133 7 N CA -0.634 52.499 53.050 0.139 0.000 0.853 7 N CB 2.049 40.643 38.487 0.179 0.000 1.241 7 N HN 0.581 nan 8.380 nan 0.000 0.502 8 I N 1.449 122.068 120.570 0.081 0.000 2.599 8 I HA 0.172 4.342 4.170 0.000 0.000 0.285 8 I C -1.233 174.817 176.117 -0.111 0.000 1.168 8 I CA -0.733 60.579 61.300 0.020 0.000 1.060 8 I CB 1.842 39.910 38.000 0.113 0.000 1.249 8 I HN 0.138 nan 8.210 nan 0.000 0.442 9 V N 6.713 126.487 119.914 -0.233 0.000 2.368 9 V HA 0.324 4.444 4.120 0.000 0.000 0.266 9 V C -0.011 175.951 176.094 -0.220 0.000 1.045 9 V CA -0.366 61.644 62.300 -0.483 0.000 0.899 9 V CB 1.260 32.716 31.823 -0.612 0.000 1.006 9 V HN 0.347 nan 8.190 nan 0.000 0.470 10 L N 4.341 125.502 121.223 -0.104 0.000 2.334 10 L HA 0.432 4.772 4.340 0.000 0.000 0.275 10 L C 0.692 177.581 176.870 0.031 0.000 1.036 10 L CA -0.271 54.584 54.840 0.023 0.000 0.807 10 L CB 1.135 43.281 42.059 0.146 0.000 1.231 10 L HN 0.602 nan 8.230 nan 0.000 0.438 11 N N 5.003 123.703 118.700 -0.000 0.000 2.256 11 N HA -0.078 4.662 4.740 0.000 0.000 0.277 11 N C -1.688 173.823 175.510 0.002 0.000 1.362 11 N CA -0.469 52.578 53.050 -0.006 0.000 0.861 11 N CB 0.876 39.351 38.487 -0.018 0.000 1.136 11 N HN 0.393 nan 8.380 nan 0.000 0.492 12 P HA -0.098 nan 4.420 nan 0.000 0.218 12 P C -0.279 177.021 177.300 0.001 0.000 1.149 12 P CA 1.001 64.137 63.100 0.060 0.000 0.817 12 P CB 0.243 31.998 31.700 0.092 0.000 0.785 13 N N 0.840 119.534 118.700 -0.010 0.000 3.303 13 N HA 0.161 4.901 4.740 0.000 0.000 0.304 13 N C -0.166 175.318 175.510 -0.043 0.000 1.302 13 N CA 0.259 53.297 53.050 -0.020 0.000 1.213 13 N CB 0.119 38.601 38.487 -0.009 0.000 1.481 13 N HN 0.211 nan 8.380 nan 0.000 0.546 14 L N 0.939 122.114 121.223 -0.080 0.000 2.341 14 L HA 0.361 4.701 4.340 0.000 0.000 0.267 14 L C 0.226 177.030 176.870 -0.110 0.000 1.009 14 L CA -0.640 54.139 54.840 -0.101 0.000 0.819 14 L CB 2.240 44.210 42.059 -0.148 0.000 1.323 14 L HN 0.282 nan 8.230 nan 0.000 0.425 15 D N 0.314 120.663 120.400 -0.086 0.000 2.466 15 D HA 0.151 4.791 4.640 0.000 0.000 0.262 15 D C 0.698 176.945 176.300 -0.090 0.000 1.177 15 D CA -0.335 53.622 54.000 -0.072 0.000 1.035 15 D CB 0.823 41.596 40.800 -0.044 0.000 1.105 15 D HN 0.277 nan 8.370 nan 0.000 0.551 16 Q N 0.505 120.267 119.800 -0.063 0.000 2.045 16 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 16 Q C 2.144 178.116 176.000 -0.046 0.000 0.991 16 Q CA 1.884 57.656 55.803 -0.053 0.000 0.851 16 Q CB -1.181 27.544 28.738 -0.022 0.000 0.911 16 Q HN 0.576 nan 8.270 nan 0.000 0.418 17 S N 1.447 117.127 115.700 -0.033 0.000 2.343 17 S HA -0.182 4.288 4.470 0.000 0.000 0.212 17 S C 1.965 176.547 174.600 -0.029 0.000 1.033 17 S CA 1.118 59.305 58.200 -0.022 0.000 1.004 17 S CB -0.537 62.654 63.200 -0.015 0.000 0.977 17 S HN 0.368 nan 8.310 nan 0.000 0.427 18 Q N 0.722 120.502 119.800 -0.034 0.000 2.146 18 Q HA -0.278 4.062 4.340 0.000 0.000 0.217 18 Q C 2.222 178.197 176.000 -0.042 0.000 1.023 18 Q CA 2.105 57.887 55.803 -0.035 0.000 0.903 18 Q CB -0.674 28.038 28.738 -0.043 0.000 0.990 18 Q HN 0.538 nan 8.270 nan 0.000 0.413 19 L N -0.210 120.969 121.223 -0.073 0.000 1.989 19 L HA -0.182 4.158 4.340 0.000 0.000 0.211 19 L C 2.221 179.071 176.870 -0.033 0.000 1.071 19 L CA 1.775 56.558 54.840 -0.095 0.000 0.749 19 L CB -0.430 41.497 42.059 -0.220 0.000 0.890 19 L HN 0.240 nan 8.230 nan 0.000 0.431 20 A N -0.456 122.352 122.820 -0.020 0.000 2.067 20 A HA -0.084 4.236 4.320 0.000 0.000 0.219 20 A C 1.955 179.550 177.584 0.017 0.000 1.158 20 A CA 0.979 53.026 52.037 0.017 0.000 0.661 20 A CB -0.555 18.456 19.000 0.018 0.000 0.801 20 A HN 0.477 nan 8.150 nan 0.000 0.452 21 L N -0.464 120.761 121.223 0.002 0.000 2.599 21 L HA 0.071 4.411 4.340 0.000 0.000 0.230 21 L C 1.741 178.615 176.870 0.007 0.000 1.141 21 L CA 1.000 55.842 54.840 0.004 0.000 0.877 21 L CB -0.747 41.310 42.059 -0.004 0.000 1.009 21 L HN 0.432 nan 8.230 nan 0.000 0.447 22 E N -0.126 120.080 120.200 0.011 0.000 2.152 22 E HA -0.008 4.342 4.350 0.000 0.000 0.195 22 E C 1.847 178.469 176.600 0.038 0.000 0.934 22 E CA 0.147 56.558 56.400 0.017 0.000 0.869 22 E CB 0.332 30.040 29.700 0.012 0.000 0.842 22 E HN 0.324 nan 8.360 nan 0.000 0.472 23 K N 1.515 121.950 120.400 0.059 0.000 2.107 23 K HA -0.249 4.071 4.320 0.000 0.000 0.211 23 K C 2.124 178.761 176.600 0.063 0.000 1.049 23 K CA 2.039 58.382 56.287 0.092 0.000 0.927 23 K CB -0.315 32.252 32.500 0.113 0.000 0.714 23 K HN 0.287 nan 8.250 nan 0.000 0.452 24 E N 1.103 121.329 120.200 0.043 0.000 2.130 24 E HA -0.229 4.121 4.350 0.000 0.000 0.196 24 E C 1.909 178.519 176.600 0.017 0.000 0.998 24 E CA 1.304 57.721 56.400 0.028 0.000 0.806 24 E CB -0.263 29.449 29.700 0.020 0.000 0.738 24 E HN 0.167 nan 8.360 nan 0.000 0.459 25 I N 1.560 122.140 120.570 0.017 0.000 2.202 25 I HA -0.208 3.962 4.170 0.000 0.000 0.242 25 I C 2.640 178.758 176.117 0.002 0.000 1.091 25 I CA 1.125 62.431 61.300 0.010 0.000 1.368 25 I CB -0.884 37.123 38.000 0.012 0.000 1.058 25 I HN 0.238 nan 8.210 nan 0.000 0.410 26 I N 0.362 120.932 120.570 -0.000 0.000 2.315 26 I HA -0.272 3.898 4.170 0.000 0.000 0.248 26 I C 2.662 178.726 176.117 -0.087 0.000 1.117 26 I CA 0.875 62.148 61.300 -0.045 0.000 1.404 26 I CB -0.480 37.503 38.000 -0.027 0.000 1.071 26 I HN 0.279 nan 8.210 nan 0.000 0.419 27 Q N 1.206 120.982 119.800 -0.041 0.000 2.002 27 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 27 Q C 2.331 178.308 176.000 -0.037 0.000 0.988 27 Q CA 1.718 57.497 55.803 -0.041 0.000 0.843 27 Q CB -0.614 28.128 28.738 0.007 0.000 0.908 27 Q HN 0.541 nan 8.270 nan 0.000 0.420 28 R N 0.472 120.962 120.500 -0.016 0.000 2.105 28 R HA -0.096 4.244 4.340 0.000 0.000 0.239 28 R C 2.323 178.623 176.300 0.000 0.000 1.135 28 R CA 1.114 57.207 56.100 -0.011 0.000 0.967 28 R CB -0.536 29.760 30.300 -0.007 0.000 0.861 28 R HN 0.265 nan 8.270 nan 0.000 0.442 29 A N 1.859 124.687 122.820 0.013 0.000 1.829 29 A HA -0.183 4.137 4.320 0.000 0.000 0.216 29 A C 2.241 179.880 177.584 0.092 0.000 1.207 29 A CA 1.354 53.441 52.037 0.083 0.000 0.622 29 A CB -0.920 18.104 19.000 0.040 0.000 0.846 29 A HN 0.190 nan 8.150 nan 0.000 0.447 30 L N -0.718 120.482 121.223 -0.037 0.000 2.064 30 L HA -0.324 4.016 4.340 0.000 0.000 0.216 30 L C 2.752 179.617 176.870 -0.007 0.000 1.077 30 L CA 2.267 57.060 54.840 -0.078 0.000 0.766 30 L CB -0.581 41.345 42.059 -0.222 0.000 0.890 30 L HN 0.705 nan 8.230 nan 0.000 0.435 31 E N 0.226 120.418 120.200 -0.014 0.000 2.046 31 E HA -0.213 4.137 4.350 0.000 0.000 0.190 31 E C 1.949 178.547 176.600 -0.002 0.000 0.982 31 E CA 1.246 57.641 56.400 -0.007 0.000 0.800 31 E CB -0.029 29.662 29.700 -0.016 0.000 0.756 31 E HN 0.491 nan 8.360 nan 0.000 0.449 32 N N -0.870 117.822 118.700 -0.014 0.000 2.061 32 N HA -0.193 4.547 4.740 0.000 0.000 0.193 32 N C 0.586 176.010 175.510 -0.144 0.000 1.030 32 N CA 1.048 54.038 53.050 -0.100 0.000 0.856 32 N CB -0.110 38.278 38.487 -0.165 0.000 1.023 32 N HN 0.185 nan 8.380 nan 0.000 0.424 33 Y N 0.680 120.956 120.300 -0.040 0.000 2.685 33 Y HA 0.152 4.702 4.550 0.000 0.000 0.365 33 Y C 1.340 177.226 175.900 -0.024 0.000 1.113 33 Y CA 0.008 58.088 58.100 -0.034 0.000 1.470 33 Y CB -0.286 38.146 38.460 -0.046 0.000 1.361 33 Y HN 0.100 nan 8.280 nan 0.000 0.490 34 G N 0.250 109.084 108.800 0.057 0.000 2.341 34 G HA2 -0.167 3.793 3.960 0.000 0.000 0.292 34 G HA3 -0.167 3.793 3.960 0.000 0.000 0.292 34 G C 0.295 175.225 174.900 0.050 0.000 1.021 34 G CA 0.235 45.360 45.100 0.042 0.000 0.905 34 G HN 0.713 nan 8.290 nan 0.000 0.508 35 A N -0.676 122.172 122.820 0.046 0.000 2.284 35 A HA 1.014 5.334 4.320 0.000 0.000 0.317 35 A C 0.457 178.046 177.584 0.009 0.000 1.120 35 A CA -0.173 51.883 52.037 0.031 0.000 0.900 35 A CB 1.538 20.551 19.000 0.021 0.000 1.319 35 A HN 1.040 nan 8.150 nan 0.000 0.494 36 R N -0.113 120.388 120.500 0.003 0.000 2.594 36 R HA 0.493 4.833 4.340 0.000 0.000 0.265 36 R C -1.586 174.715 176.300 0.001 0.000 1.070 36 R CA -0.278 55.823 56.100 0.001 0.000 0.909 36 R CB 1.295 31.599 30.300 0.007 0.000 1.243 36 R HN 0.604 nan 8.270 nan 0.000 0.455 37 V N 2.368 122.290 119.914 0.014 0.000 3.610 37 V HA 0.491 4.611 4.120 0.000 0.000 0.285 37 V C 0.756 176.872 176.094 0.036 0.000 1.012 37 V CA -0.203 62.115 62.300 0.031 0.000 0.975 37 V CB 1.358 33.235 31.823 0.089 0.000 1.247 37 V HN 0.964 nan 8.190 nan 0.000 0.424 38 E N -1.332 118.899 120.200 0.052 0.000 3.769 38 E HA 0.270 4.620 4.350 0.000 0.000 0.265 38 E C 0.097 176.760 176.600 0.105 0.000 1.260 38 E CA -0.395 56.045 56.400 0.066 0.000 1.835 38 E CB 0.578 30.313 29.700 0.059 0.000 1.819 38 E HN 0.581 nan 8.360 nan 0.000 0.824 39 K N 0.345 120.835 120.400 0.150 0.000 2.303 39 K HA 0.623 4.943 4.320 0.000 0.000 0.233 39 K C -0.986 175.749 176.600 0.224 0.000 1.046 39 K CA -0.450 55.980 56.287 0.238 0.000 0.895 39 K CB 2.166 34.933 32.500 0.444 0.000 1.220 39 K HN -0.022 nan 8.250 nan 0.000 0.470 40 V N 2.054 122.114 119.914 0.244 0.000 4.475 40 V HA 0.064 4.184 4.120 0.000 0.000 0.718 40 V C -1.510 174.628 176.094 0.073 0.000 2.112 40 V CA -0.371 61.985 62.300 0.094 0.000 3.229 40 V CB 0.377 32.215 31.823 0.025 0.000 1.020 40 V HN 0.786 nan 8.190 nan 0.000 0.655 41 E N 2.049 122.370 120.200 0.202 0.000 2.757 41 E HA -0.094 4.256 4.350 0.000 0.000 0.238 41 E C 0.267 176.866 176.600 -0.003 0.000 1.057 41 E CA 0.488 56.912 56.400 0.039 0.000 0.952 41 E CB 0.460 30.104 29.700 -0.093 0.000 0.934 41 E HN 0.622 nan 8.360 nan 0.000 0.518 42 E N 4.365 124.535 120.200 -0.050 0.000 2.282 42 E HA 0.036 4.386 4.350 0.000 0.000 0.247 42 E C 0.183 176.706 176.600 -0.128 0.000 1.113 42 E CA -0.414 55.928 56.400 -0.096 0.000 1.095 42 E CB 0.131 29.792 29.700 -0.066 0.000 1.328 42 E HN 0.425 nan 8.360 nan 0.000 0.463 43 L N 2.324 123.475 121.223 -0.121 0.000 2.450 43 L HA -0.045 4.295 4.340 0.000 0.000 0.225 43 L C 1.458 178.212 176.870 -0.193 0.000 1.145 43 L CA 1.443 56.200 54.840 -0.139 0.000 0.801 43 L CB -1.490 40.478 42.059 -0.153 0.000 0.924 43 L HN 0.672 nan 8.230 nan 0.000 0.447 44 G N -0.671 107.899 108.800 -0.383 0.000 2.598 44 G HA2 -0.330 3.630 3.960 0.000 0.000 0.269 44 G HA3 -0.330 3.630 3.960 0.000 0.000 0.269 44 G C -0.065 174.639 174.900 -0.325 0.000 1.289 44 G CA -0.117 44.505 45.100 -0.796 0.000 0.926 44 G HN 0.225 nan 8.290 nan 0.000 0.567 45 L N 0.003 121.248 121.223 0.037 0.000 2.587 45 L HA 0.316 4.656 4.340 0.000 0.000 0.315 45 L C 1.172 178.088 176.870 0.076 0.000 1.288 45 L CA 1.576 56.550 54.840 0.224 0.000 0.849 45 L CB 0.157 42.350 42.059 0.223 0.000 1.080 45 L HN 1.011 nan 8.230 nan 0.000 0.541 46 R N 1.154 121.706 120.500 0.087 0.000 2.789 46 R HA 0.368 4.708 4.340 0.000 0.000 0.279 46 R C -1.485 174.810 176.300 -0.008 0.000 1.010 46 R CA -0.909 55.153 56.100 -0.064 0.000 0.855 46 R CB 1.168 31.240 30.300 -0.380 0.000 1.312 46 R HN 0.652 nan 8.270 nan 0.000 0.479 47 R N 1.589 122.046 120.500 -0.072 0.000 2.337 47 R HA 0.487 4.827 4.340 0.000 0.000 0.319 47 R C -0.117 176.152 176.300 -0.052 0.000 0.954 47 R CA -0.704 55.376 56.100 -0.033 0.000 0.840 47 R CB 0.986 31.265 30.300 -0.035 0.000 1.164 47 R HN 0.312 nan 8.270 nan 0.000 0.472 48 L N 1.323 122.531 121.223 -0.024 0.000 2.436 48 L HA 0.317 4.657 4.340 0.000 0.000 0.265 48 L C 1.486 178.306 176.870 -0.083 0.000 1.168 48 L CA -0.363 54.431 54.840 -0.076 0.000 0.815 48 L CB 0.713 42.684 42.059 -0.146 0.000 1.109 48 L HN 0.716 nan 8.230 nan 0.000 0.462 49 A N 2.271 125.049 122.820 -0.069 0.000 2.014 49 A HA -0.011 4.309 4.320 0.000 0.000 0.218 49 A C 0.430 178.092 177.584 0.129 0.000 1.163 49 A CA 0.961 53.031 52.037 0.055 0.000 0.652 49 A CB -0.338 18.752 19.000 0.150 0.000 0.808 49 A HN 0.730 nan 8.150 nan 0.000 0.449 50 Y N -2.431 117.894 120.300 0.041 0.000 2.386 50 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 50 Y C -3.011 172.914 175.900 0.042 0.000 1.002 50 Y CA -4.043 54.079 58.100 0.036 0.000 1.068 50 Y CB 0.410 38.889 38.460 0.032 0.000 1.203 50 Y HN -0.088 nan 8.280 nan 0.000 0.443 51 P HA -0.027 nan 4.420 nan 0.000 0.250 51 P C -0.310 177.005 177.300 0.025 0.000 1.161 51 P CA 0.854 63.965 63.100 0.017 0.000 0.863 51 P CB 0.435 32.168 31.700 0.055 0.000 0.827 52 I N 2.938 123.454 120.570 -0.089 0.000 2.308 52 I HA 0.241 4.411 4.170 0.000 0.000 0.293 52 I C 0.933 177.051 176.117 0.001 0.000 1.078 52 I CA -0.097 61.182 61.300 -0.034 0.000 1.292 52 I CB 0.205 38.131 38.000 -0.123 0.000 1.423 52 I HN 0.494 nan 8.210 nan 0.000 0.493 53 A N 5.799 128.640 122.820 0.035 0.000 3.115 53 A HA -0.174 4.146 4.320 0.000 0.000 0.255 53 A C 0.985 178.582 177.584 0.021 0.000 1.380 53 A CA 0.363 52.414 52.037 0.024 0.000 0.806 53 A CB -1.483 17.522 19.000 0.009 0.000 1.044 53 A HN 0.766 nan 8.150 nan 0.000 0.589 54 K N -1.499 118.920 120.400 0.031 0.000 3.209 54 K HA -0.184 4.136 4.320 0.000 0.000 0.289 54 K C -0.402 176.210 176.600 0.019 0.000 1.191 54 K CA 1.620 57.923 56.287 0.027 0.000 0.851 54 K CB -1.756 30.757 32.500 0.022 0.000 1.242 54 K HN 0.924 nan 8.250 nan 0.000 0.480 55 D N -0.870 119.539 120.400 0.014 0.000 2.575 55 D HA 0.310 4.950 4.640 0.000 0.000 0.236 55 D C -2.028 174.275 176.300 0.005 0.000 1.075 55 D CA -1.767 52.239 54.000 0.011 0.000 0.860 55 D CB 2.123 42.929 40.800 0.011 0.000 1.475 55 D HN -0.269 nan 8.370 nan 0.000 0.474 56 P HA 0.107 nan 4.420 nan 0.000 0.240 56 P C -0.119 177.188 177.300 0.012 0.000 1.190 56 P CA 0.668 63.772 63.100 0.007 0.000 0.781 56 P CB 0.856 32.563 31.700 0.012 0.000 0.931 57 Q N -1.176 118.644 119.800 0.032 0.000 2.572 57 Q HA 0.694 5.034 4.340 0.000 0.000 0.284 57 Q C -0.190 175.872 176.000 0.102 0.000 1.091 57 Q CA -0.934 54.913 55.803 0.074 0.000 0.840 57 Q CB 2.128 30.914 28.738 0.080 0.000 1.433 57 Q HN -0.002 nan 8.270 nan 0.000 0.471 58 G N -0.474 108.447 108.800 0.201 0.000 2.645 58 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 58 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 58 G C -2.484 172.601 174.900 0.308 0.000 1.415 58 G CA -0.362 44.840 45.100 0.171 0.000 0.785 58 G HN 0.387 nan 8.290 nan 0.000 0.483 59 Y N 0.346 120.638 120.300 -0.015 0.000 2.326 59 Y HA 0.721 5.271 4.550 0.000 0.000 0.329 59 Y C -1.299 174.583 175.900 -0.030 0.000 0.973 59 Y CA -1.535 56.619 58.100 0.089 0.000 1.162 59 Y CB 1.136 39.612 38.460 0.027 0.000 1.147 59 Y HN 0.342 nan 8.280 nan 0.000 0.456 60 F N 5.900 125.644 119.950 -0.343 0.000 2.399 60 F HA 0.673 5.200 4.527 0.000 0.000 0.334 60 F C -0.895 174.750 175.800 -0.258 0.000 1.097 60 F CA -0.789 57.080 58.000 -0.217 0.000 1.076 60 F CB 1.139 40.053 39.000 -0.144 0.000 1.162 60 F HN 0.240 nan 8.300 nan 0.000 0.495 61 L N 1.289 122.533 121.223 0.035 0.000 2.359 61 L HA 0.585 4.925 4.340 0.000 0.000 0.256 61 L C -1.385 175.522 176.870 0.061 0.000 1.026 61 L CA -0.695 54.126 54.840 -0.033 0.000 0.828 61 L CB 2.050 44.086 42.059 -0.038 0.000 1.406 61 L HN 0.711 nan 8.230 nan 0.000 0.413 62 W N 0.680 121.752 121.300 -0.379 0.000 3.062 62 W HA 0.728 5.388 4.660 0.000 0.000 0.336 62 W C -1.909 174.269 176.519 -0.570 0.000 1.224 62 W CA -0.756 56.432 57.345 -0.261 0.000 1.159 62 W CB 1.549 30.929 29.460 -0.133 0.000 1.454 62 W HN 0.283 nan 8.180 nan 0.000 0.569 63 Y N 2.201 122.093 120.300 -0.680 0.000 2.357 63 Y HA 0.192 4.742 4.550 0.000 0.000 0.319 63 Y C -0.592 174.674 175.900 -1.057 0.000 1.225 63 Y CA -1.076 56.673 58.100 -0.586 0.000 1.095 63 Y CB 1.775 40.061 38.460 -0.291 0.000 1.302 63 Y HN 0.380 nan 8.280 nan 0.000 0.429 64 Q N 3.826 123.204 119.800 -0.704 0.000 2.325 64 Q HA 0.784 5.124 4.340 0.000 0.000 0.262 64 Q C -1.348 174.543 176.000 -0.181 0.000 0.968 64 Q CA -0.756 54.713 55.803 -0.557 0.000 0.877 64 Q CB 1.581 30.131 28.738 -0.314 0.000 1.253 64 Q HN 0.660 nan 8.270 nan 0.000 0.448 65 V N 0.472 120.321 119.914 -0.109 0.000 3.167 65 V HA 0.692 4.812 4.120 0.000 0.000 0.310 65 V C -1.461 174.619 176.094 -0.024 0.000 1.207 65 V CA -0.907 61.372 62.300 -0.034 0.000 1.059 65 V CB 2.147 33.963 31.823 -0.012 0.000 1.079 65 V HN 0.898 nan 8.190 nan 0.000 0.446 66 E N 2.300 122.491 120.200 -0.015 0.000 2.279 66 E HA 0.695 5.045 4.350 0.000 0.000 0.252 66 E C -0.865 175.742 176.600 0.012 0.000 0.894 66 E CA -0.671 55.701 56.400 -0.045 0.000 0.785 66 E CB 1.556 31.228 29.700 -0.046 0.000 1.237 66 E HN 0.951 nan 8.360 nan 0.000 0.418 67 M N 2.131 121.770 119.600 0.064 0.000 2.667 67 M HA 0.688 5.168 4.480 0.000 0.000 0.286 67 M C -2.729 173.651 176.300 0.133 0.000 1.270 67 M CA -2.364 53.002 55.300 0.109 0.000 0.826 67 M CB 2.414 35.103 32.600 0.148 0.000 1.743 67 M HN 0.025 nan 8.290 nan 0.000 0.460 68 P HA 0.016 nan 4.420 nan 0.000 0.269 68 P C 0.162 177.555 177.300 0.155 0.000 1.252 68 P CA 0.308 63.469 63.100 0.103 0.000 0.780 68 P CB 0.319 32.063 31.700 0.073 0.000 0.829 69 E N 4.150 124.464 120.200 0.191 0.000 2.394 69 E HA -0.249 4.101 4.350 0.000 0.000 0.202 69 E C 0.681 177.349 176.600 0.112 0.000 1.029 69 E CA 1.430 57.980 56.400 0.250 0.000 0.855 69 E CB -0.576 29.257 29.700 0.222 0.000 0.770 69 E HN 0.530 nan 8.360 nan 0.000 0.527 70 D N 0.829 121.276 120.400 0.079 0.000 2.277 70 D HA -0.139 4.501 4.640 0.000 0.000 0.208 70 D C 1.445 177.766 176.300 0.034 0.000 0.962 70 D CA 0.323 54.351 54.000 0.047 0.000 0.865 70 D CB -0.266 40.560 40.800 0.045 0.000 0.939 70 D HN 0.209 nan 8.370 nan 0.000 0.510 71 R N 0.350 120.876 120.500 0.044 0.000 2.472 71 R HA 0.144 4.484 4.340 0.000 0.000 0.279 71 R C 1.981 178.231 176.300 -0.084 0.000 0.953 71 R CA -0.065 56.060 56.100 0.043 0.000 1.088 71 R CB 0.846 31.253 30.300 0.179 0.000 1.197 71 R HN 0.028 nan 8.270 nan 0.000 0.536 72 V N 1.231 121.067 119.914 -0.130 0.000 2.392 72 V HA -0.252 3.868 4.120 0.000 0.000 0.249 72 V C 1.597 177.517 176.094 -0.291 0.000 1.059 72 V CA 1.944 64.067 62.300 -0.296 0.000 1.051 72 V CB -0.274 31.230 31.823 -0.532 0.000 0.658 72 V HN 0.374 nan 8.190 nan 0.000 0.455 73 N N -0.340 118.237 118.700 -0.205 0.000 2.409 73 N HA -0.103 4.637 4.740 0.000 0.000 0.179 73 N C 1.421 176.816 175.510 -0.192 0.000 1.032 73 N CA 1.338 54.284 53.050 -0.174 0.000 0.898 73 N CB -0.097 38.326 38.487 -0.108 0.000 0.971 73 N HN 0.630 nan 8.380 nan 0.000 0.441 74 D N 0.940 121.206 120.400 -0.224 0.000 2.120 74 D HA -0.090 4.550 4.640 0.000 0.000 0.202 74 D C 2.102 177.994 176.300 -0.681 0.000 0.972 74 D CA 0.211 54.053 54.000 -0.262 0.000 0.837 74 D CB -0.035 40.763 40.800 -0.005 0.000 0.989 74 D HN 0.205 nan 8.370 nan 0.000 0.469 75 L N 1.128 121.673 121.223 -1.131 0.000 1.990 75 L HA -0.239 4.101 4.340 0.000 0.000 0.213 75 L C 2.316 178.859 176.870 -0.545 0.000 1.072 75 L CA 2.002 56.092 54.840 -1.250 0.000 0.755 75 L CB -0.340 41.253 42.059 -0.776 0.000 0.889 75 L HN -0.051 nan 8.230 nan 0.000 0.432 76 A N 0.353 122.946 122.820 -0.379 0.000 1.862 76 A HA -0.367 3.953 4.320 0.000 0.000 0.217 76 A C 2.431 179.908 177.584 -0.179 0.000 1.251 76 A CA 2.479 54.377 52.037 -0.231 0.000 0.673 76 A CB -1.243 17.641 19.000 -0.193 0.000 0.843 76 A HN 0.597 nan 8.150 nan 0.000 0.458 77 R N 0.086 120.492 120.500 -0.157 0.000 2.198 77 R HA -0.270 4.070 4.340 0.000 0.000 0.258 77 R C 2.110 178.364 176.300 -0.076 0.000 1.173 77 R CA 2.367 58.408 56.100 -0.097 0.000 0.991 77 R CB -0.337 29.917 30.300 -0.076 0.000 0.879 77 R HN 0.824 nan 8.270 nan 0.000 0.460 78 E N 0.224 120.361 120.200 -0.105 0.000 2.033 78 E HA -0.109 4.241 4.350 0.000 0.000 0.189 78 E C 2.233 178.812 176.600 -0.034 0.000 0.979 78 E CA 0.684 57.065 56.400 -0.032 0.000 0.802 78 E CB -0.182 29.547 29.700 0.047 0.000 0.763 78 E HN 0.365 nan 8.360 nan 0.000 0.449 79 L N 0.830 122.008 121.223 -0.074 0.000 2.151 79 L HA -0.266 4.074 4.340 0.000 0.000 0.215 79 L C 2.513 179.363 176.870 -0.033 0.000 1.084 79 L CA 1.651 56.459 54.840 -0.054 0.000 0.764 79 L CB -0.485 41.526 42.059 -0.081 0.000 0.891 79 L HN 0.217 nan 8.230 nan 0.000 0.435 80 R N 0.063 120.541 120.500 -0.037 0.000 2.275 80 R HA -0.018 4.322 4.340 0.000 0.000 0.199 80 R C 2.175 178.466 176.300 -0.014 0.000 0.989 80 R CA 0.964 57.049 56.100 -0.025 0.000 1.016 80 R CB -0.399 29.884 30.300 -0.028 0.000 0.918 80 R HN 0.520 nan 8.270 nan 0.000 0.473 81 I N -0.391 120.173 120.570 -0.010 0.000 2.194 81 I HA -0.176 3.994 4.170 0.000 0.000 0.246 81 I C 0.403 176.519 176.117 -0.002 0.000 1.093 81 I CA 0.925 62.224 61.300 -0.003 0.000 1.355 81 I CB -0.394 37.608 38.000 0.004 0.000 1.046 81 I HN -0.110 nan 8.210 nan 0.000 0.413 82 R N 3.060 123.558 120.500 -0.002 0.000 2.399 82 R HA 0.015 4.355 4.340 0.000 0.000 0.324 82 R C 0.450 176.747 176.300 -0.004 0.000 1.030 82 R CA 0.136 56.235 56.100 -0.002 0.000 0.984 82 R CB -0.174 30.127 30.300 0.001 0.000 0.961 82 R HN 0.427 nan 8.270 nan 0.000 0.433 83 D N 2.548 122.946 120.400 -0.004 0.000 2.205 83 D HA -0.257 4.383 4.640 0.000 0.000 0.190 83 D C 1.115 177.410 176.300 -0.008 0.000 1.002 83 D CA 1.521 55.518 54.000 -0.005 0.000 0.848 83 D CB -0.193 40.604 40.800 -0.004 0.000 0.975 83 D HN 0.491 nan 8.370 nan 0.000 0.449 84 N N 0.324 119.019 118.700 -0.009 0.000 2.389 84 N HA -0.136 4.604 4.740 0.000 0.000 0.194 84 N C 0.076 175.580 175.510 -0.011 0.000 1.008 84 N CA 0.466 53.509 53.050 -0.011 0.000 0.898 84 N CB -0.090 38.389 38.487 -0.014 0.000 0.957 84 N HN 0.149 nan 8.380 nan 0.000 0.447 85 V N 2.166 122.075 119.914 -0.009 0.000 2.322 85 V HA 0.139 4.259 4.120 0.000 0.000 0.258 85 V C 1.345 177.426 176.094 -0.023 0.000 1.074 85 V CA -0.143 62.149 62.300 -0.013 0.000 0.909 85 V CB 0.670 32.489 31.823 -0.007 0.000 1.090 85 V HN 0.090 nan 8.190 nan 0.000 0.486 86 R N 2.455 122.933 120.500 -0.037 0.000 2.127 86 R HA 0.214 4.554 4.340 0.000 0.000 0.217 86 R C 0.616 176.895 176.300 -0.034 0.000 1.074 86 R CA 0.532 56.611 56.100 -0.035 0.000 0.991 86 R CB 0.277 30.552 30.300 -0.043 0.000 0.895 86 R HN 0.395 nan 8.270 nan 0.000 0.450 87 R N 0.047 120.513 120.500 -0.058 0.000 2.725 87 R HA 0.364 4.704 4.340 0.000 0.000 0.277 87 R C -1.321 174.956 176.300 -0.039 0.000 0.987 87 R CA -0.689 55.388 56.100 -0.039 0.000 0.901 87 R CB 2.573 32.846 30.300 -0.045 0.000 1.207 87 R HN -0.165 nan 8.270 nan 0.000 0.463 88 V N 2.997 122.900 119.914 -0.019 0.000 2.546 88 V HA 0.240 4.360 4.120 0.000 0.000 0.260 88 V C 0.123 176.211 176.094 -0.010 0.000 0.933 88 V CA -0.438 61.850 62.300 -0.018 0.000 0.994 88 V CB 0.988 32.788 31.823 -0.037 0.000 1.160 88 V HN 0.656 nan 8.190 nan 0.000 0.523 89 M N 3.202 122.813 119.600 0.018 0.000 2.266 89 M HA 0.398 4.878 4.480 0.000 0.000 0.340 89 M C -1.053 175.261 176.300 0.023 0.000 1.486 89 M CA 0.321 55.638 55.300 0.028 0.000 1.209 89 M CB 0.551 33.190 32.600 0.065 0.000 1.714 89 M HN 0.307 nan 8.290 nan 0.000 0.459 90 V N 6.143 126.044 119.914 -0.021 0.000 2.472 90 V HA 0.621 4.741 4.120 0.000 0.000 0.290 90 V C -0.140 175.932 176.094 -0.036 0.000 1.037 90 V CA -0.616 61.655 62.300 -0.049 0.000 0.908 90 V CB 1.664 33.407 31.823 -0.134 0.000 0.985 90 V HN 0.690 nan 8.190 nan 0.000 0.454 91 V N 3.347 123.270 119.914 0.014 0.000 3.078 91 V HA 0.453 4.573 4.120 0.000 0.000 0.311 91 V C -0.293 175.915 176.094 0.189 0.000 1.138 91 V CA -1.257 61.086 62.300 0.072 0.000 1.007 91 V CB 2.460 34.347 31.823 0.105 0.000 1.045 91 V HN 0.861 nan 8.190 nan 0.000 0.432 92 K N 1.433 121.982 120.400 0.248 0.000 2.297 92 K HA 0.342 4.662 4.320 0.000 0.000 0.286 92 K C 0.240 176.952 176.600 0.187 0.000 1.053 92 K CA 0.135 56.646 56.287 0.372 0.000 0.940 92 K CB 0.916 33.590 32.500 0.291 0.000 1.019 92 K HN 0.743 nan 8.250 nan 0.000 0.475 93 S N 3.217 118.996 115.700 0.132 0.000 2.552 93 S HA -0.015 4.455 4.470 0.000 0.000 0.289 93 S C -0.210 174.434 174.600 0.074 0.000 1.304 93 S CA 0.108 58.369 58.200 0.103 0.000 1.063 93 S CB 0.369 63.602 63.200 0.056 0.000 0.848 93 S HN 0.648 nan 8.310 nan 0.000 0.499 94 Q N 2.347 122.203 119.800 0.093 0.000 3.274 94 Q HA 0.559 4.899 4.340 0.000 0.000 0.240 94 Q C -0.993 175.050 176.000 0.072 0.000 1.075 94 Q CA -1.034 54.812 55.803 0.070 0.000 0.702 94 Q CB 0.365 29.147 28.738 0.073 0.000 3.188 94 Q HN 0.487 nan 8.270 nan 0.000 0.369 95 E N 1.509 121.754 120.200 0.074 0.000 2.218 95 E HA 0.335 4.685 4.350 0.000 0.000 0.263 95 E C -2.400 174.269 176.600 0.115 0.000 0.879 95 E CA -1.949 54.502 56.400 0.084 0.000 0.762 95 E CB 1.475 31.222 29.700 0.078 0.000 1.166 95 E HN 0.260 nan 8.360 nan 0.000 0.415 96 P HA 0.018 nan 4.420 nan 0.000 0.254 96 P C -0.509 176.871 177.300 0.133 0.000 1.467 96 P CA -0.011 63.147 63.100 0.097 0.000 1.281 96 P CB -0.755 30.974 31.700 0.049 0.000 1.754 97 F N 4.109 124.065 119.950 0.011 0.000 2.502 97 F HA 0.097 4.624 4.527 0.000 0.000 0.361 97 F C -0.009 175.793 175.800 0.003 0.000 1.157 97 F CA -0.471 57.534 58.000 0.008 0.000 1.096 97 F CB -0.231 38.775 39.000 0.010 0.000 1.141 97 F HN 0.028 nan 8.300 nan 0.000 0.579 98 L N 5.441 126.488 121.223 -0.292 0.000 2.456 98 L HA 0.638 4.978 4.340 0.000 0.000 0.257 98 L C 0.515 177.134 176.870 -0.418 0.000 1.162 98 L CA -0.247 54.432 54.840 -0.268 0.000 0.808 98 L CB 0.387 42.347 42.059 -0.164 0.000 1.136 98 L HN 0.632 nan 8.230 nan 0.000 0.466 99 A N 0.406 123.080 122.820 -0.244 0.000 2.309 99 A HA 0.648 4.968 4.320 0.000 0.000 0.317 99 A C -0.498 176.999 177.584 -0.145 0.000 1.134 99 A CA -0.722 51.190 52.037 -0.209 0.000 0.866 99 A CB 0.321 19.247 19.000 -0.123 0.000 1.329 99 A HN 0.845 nan 8.150 nan 0.000 0.477 100 N N -1.020 117.614 118.700 -0.111 0.000 2.402 100 N HA -0.073 4.667 4.740 0.000 0.000 0.292 100 N C 0.220 175.681 175.510 -0.081 0.000 1.488 100 N CA -0.028 52.975 53.050 -0.078 0.000 0.667 100 N CB -0.491 37.959 38.487 -0.062 0.000 0.954 100 N HN 1.325 nan 8.380 nan 0.000 0.478 101 A N 0.000 122.778 122.820 -0.070 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 101 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486