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 3pys_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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 R N 1.209 121.650 120.500 -0.098 0.000 2.595 2 R HA 0.004 4.344 4.340 0.000 0.000 0.269 2 R C 0.523 176.499 176.300 -0.539 0.000 0.977 2 R CA 0.571 56.490 56.100 -0.301 0.000 1.093 2 R CB 0.431 30.506 30.300 -0.375 0.000 0.904 2 R HN 0.235 nan 8.270 nan 0.000 0.425 3 R N 1.391 121.612 120.500 -0.465 0.000 2.390 3 R HA 0.185 4.525 4.340 0.000 0.000 0.291 3 R C -0.672 175.268 176.300 -0.601 0.000 1.070 3 R CA 0.090 55.961 56.100 -0.381 0.000 1.014 3 R CB 0.548 30.744 30.300 -0.173 0.000 1.007 3 R HN 0.439 nan 8.270 nan 0.000 0.466 4 Y N 0.019 120.289 120.300 -0.050 0.000 2.833 4 Y HA 0.302 4.852 4.550 0.000 0.000 0.319 4 Y C 0.262 176.072 175.900 -0.150 0.000 1.254 4 Y CA -0.806 57.252 58.100 -0.069 0.000 1.138 4 Y CB 1.519 39.940 38.460 -0.065 0.000 1.352 4 Y HN 0.474 nan 8.280 nan 0.000 0.546 5 E N -0.062 120.152 120.200 0.024 0.000 4.172 5 E HA 0.181 4.531 4.350 0.000 0.000 0.197 5 E C -1.372 175.079 176.600 -0.249 0.000 1.088 5 E CA -0.017 56.225 56.400 -0.262 0.000 1.461 5 E CB 0.959 30.631 29.700 -0.047 0.000 1.180 5 E HN 0.310 nan 8.360 nan 0.000 0.419 6 V N 2.486 122.283 119.914 -0.194 0.000 2.876 6 V HA -0.189 3.931 4.120 0.000 0.000 0.240 6 V C 0.423 176.424 176.094 -0.155 0.000 0.972 6 V CA 0.550 62.743 62.300 -0.179 0.000 1.187 6 V CB -1.738 29.933 31.823 -0.254 0.000 0.988 6 V HN 0.332 nan 8.190 nan 0.000 0.484 7 N N 4.137 122.841 118.700 0.007 0.000 2.416 7 N HA 0.566 5.306 4.740 0.000 0.000 0.246 7 N C -0.306 175.224 175.510 0.034 0.000 1.260 7 N CA -0.022 53.117 53.050 0.147 0.000 0.897 7 N CB 0.836 39.483 38.487 0.266 0.000 1.110 7 N HN 0.551 nan 8.380 nan 0.000 0.439 8 I N -0.227 120.386 120.570 0.073 0.000 2.913 8 I HA 0.351 4.521 4.170 0.000 0.000 0.302 8 I C -1.147 174.968 176.117 -0.002 0.000 1.246 8 I CA -1.002 60.295 61.300 -0.006 0.000 1.010 8 I CB 2.320 40.264 38.000 -0.093 0.000 1.259 8 I HN 0.021 nan 8.210 nan 0.000 0.434 9 V N 5.416 125.275 119.914 -0.091 0.000 2.525 9 V HA 0.483 4.603 4.120 0.000 0.000 0.299 9 V C -0.693 175.316 176.094 -0.141 0.000 1.034 9 V CA -0.392 61.761 62.300 -0.245 0.000 0.863 9 V CB 2.082 33.698 31.823 -0.344 0.000 0.999 9 V HN 0.368 nan 8.190 nan 0.000 0.423 10 L N 3.322 124.487 121.223 -0.096 0.000 2.322 10 L HA 0.554 4.894 4.340 0.000 0.000 0.269 10 L C 0.620 177.481 176.870 -0.016 0.000 1.012 10 L CA -0.512 54.303 54.840 -0.042 0.000 0.815 10 L CB 1.369 43.403 42.059 -0.041 0.000 1.295 10 L HN 0.595 nan 8.230 nan 0.000 0.438 11 N N 3.671 122.363 118.700 -0.013 0.000 2.328 11 N HA -0.063 4.677 4.740 0.000 0.000 0.290 11 N C -1.700 173.831 175.510 0.035 0.000 1.355 11 N CA -0.773 52.278 53.050 0.002 0.000 1.009 11 N CB 0.481 38.967 38.487 -0.002 0.000 1.426 11 N HN 0.325 nan 8.380 nan 0.000 0.488 12 P HA -0.162 nan 4.420 nan 0.000 0.216 12 P C 0.280 177.625 177.300 0.075 0.000 1.157 12 P CA 1.281 64.428 63.100 0.078 0.000 0.880 12 P CB 0.178 31.899 31.700 0.034 0.000 0.791 13 N N -0.182 118.544 118.700 0.044 0.000 2.482 13 N HA 0.096 4.836 4.740 0.000 0.000 0.220 13 N C -0.019 175.512 175.510 0.035 0.000 1.255 13 N CA 0.163 53.235 53.050 0.038 0.000 0.850 13 N CB -0.998 37.504 38.487 0.025 0.000 1.127 13 N HN 0.218 nan 8.380 nan 0.000 0.475 14 L N 0.699 121.949 121.223 0.045 0.000 2.305 14 L HA 0.281 4.621 4.340 0.000 0.000 0.284 14 L C -0.209 176.681 176.870 0.033 0.000 1.013 14 L CA -0.991 53.866 54.840 0.028 0.000 0.819 14 L CB 0.812 42.878 42.059 0.012 0.000 1.227 14 L HN 0.184 nan 8.230 nan 0.000 0.417 15 D N 4.384 124.797 120.400 0.022 0.000 2.370 15 D HA -0.132 4.508 4.640 0.000 0.000 0.235 15 D C 0.629 176.935 176.300 0.011 0.000 1.228 15 D CA -0.219 53.794 54.000 0.022 0.000 0.884 15 D CB 0.735 41.544 40.800 0.014 0.000 1.201 15 D HN 0.638 nan 8.370 nan 0.000 0.456 16 Q N 0.815 120.625 119.800 0.017 0.000 2.297 16 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 16 Q C 1.576 177.568 176.000 -0.015 0.000 0.962 16 Q CA 0.911 56.714 55.803 0.000 0.000 0.879 16 Q CB -0.651 28.100 28.738 0.021 0.000 0.947 16 Q HN 0.421 nan 8.270 nan 0.000 0.462 17 S N 1.573 117.269 115.700 -0.007 0.000 2.338 17 S HA -0.104 4.366 4.470 0.000 0.000 0.218 17 S C 1.958 176.547 174.600 -0.018 0.000 1.032 17 S CA 1.170 59.364 58.200 -0.010 0.000 0.999 17 S CB -0.088 63.109 63.200 -0.004 0.000 0.905 17 S HN 0.373 nan 8.310 nan 0.000 0.439 18 Q N 0.871 120.661 119.800 -0.017 0.000 2.084 18 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 18 Q C 2.308 178.286 176.000 -0.036 0.000 0.978 18 Q CA 0.874 56.664 55.803 -0.021 0.000 0.844 18 Q CB -0.779 27.949 28.738 -0.016 0.000 0.898 18 Q HN 0.490 nan 8.270 nan 0.000 0.426 19 L N 0.537 121.730 121.223 -0.049 0.000 2.081 19 L HA -0.232 4.108 4.340 0.000 0.000 0.212 19 L C 2.267 179.087 176.870 -0.084 0.000 1.080 19 L CA 1.551 56.336 54.840 -0.091 0.000 0.754 19 L CB -0.402 41.578 42.059 -0.131 0.000 0.893 19 L HN 0.178 nan 8.230 nan 0.000 0.433 20 A N 0.015 122.800 122.820 -0.058 0.000 1.873 20 A HA -0.237 4.084 4.320 0.000 0.000 0.218 20 A C 2.093 179.656 177.584 -0.036 0.000 1.193 20 A CA 1.952 53.963 52.037 -0.043 0.000 0.629 20 A CB -0.858 18.125 19.000 -0.028 0.000 0.826 20 A HN 0.422 nan 8.150 nan 0.000 0.447 21 L N -0.031 121.173 121.223 -0.031 0.000 1.971 21 L HA -0.212 4.128 4.340 0.000 0.000 0.215 21 L C 2.659 179.512 176.870 -0.027 0.000 1.072 21 L CA 2.202 57.026 54.840 -0.026 0.000 0.758 21 L CB -1.906 40.139 42.059 -0.023 0.000 0.889 21 L HN 0.470 nan 8.230 nan 0.000 0.433 22 E N 0.159 120.338 120.200 -0.035 0.000 2.085 22 E HA -0.235 4.115 4.350 0.000 0.000 0.194 22 E C 2.136 178.722 176.600 -0.023 0.000 0.994 22 E CA 1.026 57.406 56.400 -0.035 0.000 0.801 22 E CB -0.222 29.449 29.700 -0.048 0.000 0.743 22 E HN 0.480 nan 8.360 nan 0.000 0.453 23 K N 0.488 120.872 120.400 -0.027 0.000 2.209 23 K HA -0.156 4.164 4.320 0.000 0.000 0.204 23 K C 2.127 178.744 176.600 0.029 0.000 1.048 23 K CA 0.968 57.260 56.287 0.008 0.000 0.940 23 K CB 0.009 32.494 32.500 -0.026 0.000 0.729 23 K HN 0.149 nan 8.250 nan 0.000 0.451 24 E N 0.430 120.632 120.200 0.003 0.000 2.122 24 E HA -0.100 4.250 4.350 0.000 0.000 0.190 24 E C 1.860 178.460 176.600 0.000 0.000 0.977 24 E CA 0.268 56.669 56.400 0.002 0.000 0.820 24 E CB 0.272 29.966 29.700 -0.011 0.000 0.770 24 E HN 0.048 nan 8.360 nan 0.000 0.462 25 I N 1.774 122.339 120.570 -0.009 0.000 2.163 25 I HA -0.308 3.862 4.170 0.000 0.000 0.243 25 I C 2.329 178.436 176.117 -0.018 0.000 1.085 25 I CA 1.323 62.611 61.300 -0.021 0.000 1.347 25 I CB -0.990 36.994 38.000 -0.025 0.000 1.044 25 I HN 0.281 nan 8.210 nan 0.000 0.408 26 I N -0.020 120.552 120.570 0.003 0.000 2.118 26 I HA -0.354 3.816 4.170 0.000 0.000 0.241 26 I C 2.665 178.819 176.117 0.061 0.000 1.070 26 I CA 1.280 62.589 61.300 0.014 0.000 1.327 26 I CB -0.591 37.437 38.000 0.047 0.000 1.034 26 I HN 0.315 nan 8.210 nan 0.000 0.405 27 Q N 0.995 120.853 119.800 0.096 0.000 1.967 27 Q HA -0.240 4.100 4.340 0.000 0.000 0.210 27 Q C 2.354 178.367 176.000 0.022 0.000 1.005 27 Q CA 1.964 57.817 55.803 0.084 0.000 0.862 27 Q CB -0.585 28.180 28.738 0.044 0.000 0.939 27 Q HN 0.510 nan 8.270 nan 0.000 0.417 28 R N 0.191 120.683 120.500 -0.013 0.000 2.091 28 R HA -0.145 4.195 4.340 0.000 0.000 0.238 28 R C 2.316 178.556 176.300 -0.099 0.000 1.136 28 R CA 1.199 57.269 56.100 -0.050 0.000 0.959 28 R CB -0.545 29.723 30.300 -0.054 0.000 0.856 28 R HN 0.298 nan 8.270 nan 0.000 0.437 29 A N 1.626 124.383 122.820 -0.105 0.000 1.842 29 A HA -0.212 4.108 4.320 0.000 0.000 0.217 29 A C 2.189 179.670 177.584 -0.171 0.000 1.206 29 A CA 1.595 53.525 52.037 -0.179 0.000 0.630 29 A CB -0.891 18.047 19.000 -0.104 0.000 0.839 29 A HN 0.197 nan 8.150 nan 0.000 0.447 30 L N -0.488 120.707 121.223 -0.046 0.000 2.103 30 L HA -0.299 4.041 4.340 0.000 0.000 0.215 30 L C 2.623 179.495 176.870 0.004 0.000 1.080 30 L CA 2.266 57.116 54.840 0.017 0.000 0.764 30 L CB -0.485 41.620 42.059 0.077 0.000 0.890 30 L HN 0.705 nan 8.230 nan 0.000 0.435 31 E N 0.098 120.275 120.200 -0.037 0.000 2.112 31 E HA -0.168 4.182 4.350 0.000 0.000 0.190 31 E C 1.812 178.359 176.600 -0.087 0.000 0.979 31 E CA 0.963 57.341 56.400 -0.036 0.000 0.814 31 E CB -0.023 29.658 29.700 -0.031 0.000 0.762 31 E HN 0.615 nan 8.360 nan 0.000 0.460 32 N N -0.742 117.827 118.700 -0.219 0.000 2.348 32 N HA -0.177 4.563 4.740 0.000 0.000 0.185 32 N C 0.662 175.999 175.510 -0.288 0.000 1.019 32 N CA 1.129 53.980 53.050 -0.333 0.000 0.880 32 N CB -0.040 38.111 38.487 -0.560 0.000 0.965 32 N HN 0.322 nan 8.380 nan 0.000 0.437 33 Y N -0.552 119.741 120.300 -0.011 0.000 2.531 33 Y HA 0.291 4.841 4.550 0.000 0.000 0.249 33 Y C 1.124 177.022 175.900 -0.004 0.000 1.168 33 Y CA -0.700 57.392 58.100 -0.014 0.000 1.226 33 Y CB 0.848 39.290 38.460 -0.031 0.000 1.177 33 Y HN -0.066 nan 8.280 nan 0.000 0.527 34 G N 1.923 110.783 108.800 0.100 0.000 2.374 34 G HA2 -0.156 3.804 3.960 0.000 0.000 0.289 34 G HA3 -0.156 3.804 3.960 0.000 0.000 0.289 34 G C 0.045 174.995 174.900 0.084 0.000 1.004 34 G CA 0.264 45.408 45.100 0.072 0.000 1.292 34 G HN 0.535 nan 8.290 nan 0.000 0.502 35 A N 2.481 125.349 122.820 0.080 0.000 3.249 35 A HA 0.600 4.920 4.320 0.000 0.000 0.297 35 A C 1.174 178.800 177.584 0.070 0.000 1.302 35 A CA -0.179 51.909 52.037 0.086 0.000 1.074 35 A CB 0.087 19.140 19.000 0.089 0.000 1.132 35 A HN 0.776 nan 8.150 nan 0.000 0.575 36 R N 1.752 122.285 120.500 0.055 0.000 3.716 36 R HA 0.002 4.342 4.340 0.000 0.000 0.303 36 R C -0.607 175.716 176.300 0.039 0.000 0.831 36 R CA 0.255 56.379 56.100 0.040 0.000 0.969 36 R CB -0.632 29.687 30.300 0.032 0.000 0.957 36 R HN 0.336 nan 8.270 nan 0.000 0.374 37 V N 5.183 125.121 119.914 0.041 0.000 2.617 37 V HA -0.112 4.008 4.120 0.000 0.000 0.304 37 V C 1.280 177.383 176.094 0.016 0.000 1.040 37 V CA 0.632 62.955 62.300 0.038 0.000 1.149 37 V CB 0.744 32.589 31.823 0.036 0.000 0.914 37 V HN 0.744 nan 8.190 nan 0.000 0.487 38 E N 3.819 124.025 120.200 0.010 0.000 3.553 38 E HA 0.199 4.549 4.350 0.000 0.000 0.546 38 E C 0.658 177.266 176.600 0.013 0.000 0.242 38 E CA -0.600 55.806 56.400 0.011 0.000 3.197 38 E CB 0.220 29.927 29.700 0.011 0.000 2.344 38 E HN 0.598 nan 8.360 nan 0.000 0.359 39 K N 0.241 120.665 120.400 0.039 0.000 2.351 39 K HA 0.195 4.515 4.320 0.000 0.000 0.255 39 K C -0.323 176.322 176.600 0.074 0.000 1.108 39 K CA 0.154 56.495 56.287 0.090 0.000 0.813 39 K CB 0.153 32.780 32.500 0.211 0.000 1.073 39 K HN 0.157 nan 8.250 nan 0.000 0.511 40 V N -0.681 119.338 119.914 0.175 0.000 3.062 40 V HA 0.074 4.194 4.120 0.000 0.000 0.261 40 V C -1.907 174.345 176.094 0.264 0.000 1.772 40 V CA -0.487 61.924 62.300 0.184 0.000 0.967 40 V CB 2.042 33.824 31.823 -0.069 0.000 1.331 40 V HN 0.869 nan 8.190 nan 0.000 0.459 41 E N 2.703 123.102 120.200 0.331 0.000 3.293 41 E HA 0.146 4.496 4.350 0.000 0.000 0.174 41 E C -0.099 176.625 176.600 0.206 0.000 0.958 41 E CA -0.074 56.460 56.400 0.223 0.000 1.352 41 E CB 0.974 30.765 29.700 0.153 0.000 1.066 41 E HN 0.825 nan 8.360 nan 0.000 0.448 42 E N 1.779 122.111 120.200 0.220 0.000 3.010 42 E HA -0.168 4.182 4.350 0.000 0.000 0.221 42 E C 0.326 177.070 176.600 0.239 0.000 1.162 42 E CA -0.006 56.557 56.400 0.273 0.000 0.916 42 E CB -0.155 29.680 29.700 0.224 0.000 1.029 42 E HN 0.308 nan 8.360 nan 0.000 0.509 43 L N 4.074 125.419 121.223 0.204 0.000 2.713 43 L HA 0.164 4.504 4.340 0.000 0.000 0.245 43 L C 0.920 177.768 176.870 -0.036 0.000 1.169 43 L CA 0.849 55.728 54.840 0.065 0.000 0.962 43 L CB -0.533 41.526 42.059 -0.001 0.000 1.161 43 L HN 0.815 nan 8.230 nan 0.000 0.427 44 G N -0.761 107.964 108.800 -0.126 0.000 2.575 44 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 44 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 44 G C -0.278 173.971 174.900 -1.084 0.000 1.264 44 G CA -0.081 44.578 45.100 -0.735 0.000 0.935 44 G HN 0.127 nan 8.290 nan 0.000 0.568 45 L N 0.938 121.739 121.223 -0.703 0.000 2.466 45 L HA 0.752 5.092 4.340 0.000 0.000 0.257 45 L C 1.235 178.057 176.870 -0.080 0.000 1.189 45 L CA 0.452 55.107 54.840 -0.309 0.000 0.813 45 L CB 0.811 42.778 42.059 -0.153 0.000 1.118 45 L HN 0.753 nan 8.230 nan 0.000 0.471 46 R N 0.682 121.220 120.500 0.062 0.000 2.634 46 R HA 0.334 4.674 4.340 0.000 0.000 0.263 46 R C -1.222 175.131 176.300 0.089 0.000 1.060 46 R CA -0.974 55.163 56.100 0.061 0.000 0.898 46 R CB 1.839 32.139 30.300 0.000 0.000 1.253 46 R HN 0.547 nan 8.270 nan 0.000 0.461 47 R N 2.243 122.753 120.500 0.016 0.000 2.340 47 R HA 0.330 4.670 4.340 0.000 0.000 0.300 47 R C -0.160 176.139 176.300 -0.001 0.000 1.069 47 R CA -0.377 55.727 56.100 0.008 0.000 0.984 47 R CB 0.365 30.657 30.300 -0.013 0.000 1.003 47 R HN 0.266 nan 8.270 nan 0.000 0.459 48 L N -0.037 121.179 121.223 -0.013 0.000 2.313 48 L HA 0.614 4.954 4.340 0.000 0.000 0.268 48 L C 1.058 177.851 176.870 -0.128 0.000 1.010 48 L CA -0.625 54.166 54.840 -0.081 0.000 0.814 48 L CB 1.192 43.184 42.059 -0.112 0.000 1.304 48 L HN 0.527 nan 8.230 nan 0.000 0.441 49 A N 0.397 123.110 122.820 -0.179 0.000 1.969 49 A HA 0.046 4.366 4.320 0.000 0.000 0.218 49 A C 0.465 178.062 177.584 0.021 0.000 1.169 49 A CA 1.423 53.423 52.037 -0.061 0.000 0.635 49 A CB -0.773 18.236 19.000 0.015 0.000 0.810 49 A HN 0.796 nan 8.150 nan 0.000 0.445 50 Y N -2.704 117.619 120.300 0.038 0.000 2.406 50 Y HA 0.642 5.192 4.550 0.000 0.000 0.340 50 Y C -3.044 172.875 175.900 0.032 0.000 0.975 50 Y CA -3.746 54.372 58.100 0.030 0.000 1.056 50 Y CB 0.608 39.084 38.460 0.027 0.000 1.210 50 Y HN -0.127 nan 8.280 nan 0.000 0.448 51 P HA 0.023 nan 4.420 nan 0.000 0.256 51 P C -0.347 177.064 177.300 0.185 0.000 1.173 51 P CA 0.758 63.930 63.100 0.120 0.000 0.768 51 P CB 0.714 32.470 31.700 0.093 0.000 0.758 52 I N 2.792 123.432 120.570 0.116 0.000 2.291 52 I HA 0.254 4.424 4.170 0.000 0.000 0.290 52 I C 0.863 177.022 176.117 0.070 0.000 1.050 52 I CA -0.409 60.972 61.300 0.135 0.000 1.245 52 I CB 0.518 38.570 38.000 0.088 0.000 1.405 52 I HN 0.493 nan 8.210 nan 0.000 0.478 53 A N 5.997 128.858 122.820 0.069 0.000 2.869 53 A HA -0.225 4.095 4.320 0.000 0.000 0.280 53 A C 1.106 178.712 177.584 0.036 0.000 1.458 53 A CA 0.832 52.894 52.037 0.040 0.000 0.776 53 A CB -1.351 17.664 19.000 0.025 0.000 1.028 53 A HN 0.801 nan 8.150 nan 0.000 0.547 54 K N -1.969 118.460 120.400 0.047 0.000 3.446 54 K HA -0.192 4.128 4.320 0.000 0.000 0.312 54 K C -0.394 176.225 176.600 0.032 0.000 1.329 54 K CA 1.595 57.905 56.287 0.040 0.000 0.935 54 K CB -1.841 30.676 32.500 0.029 0.000 1.281 54 K HN 1.011 nan 8.250 nan 0.000 0.457 55 D N 0.242 120.660 120.400 0.031 0.000 2.391 55 D HA 0.270 4.910 4.640 0.000 0.000 0.245 55 D C -1.501 174.808 176.300 0.016 0.000 1.069 55 D CA -2.081 51.931 54.000 0.020 0.000 0.831 55 D CB 1.619 42.427 40.800 0.014 0.000 1.204 55 D HN -0.153 nan 8.370 nan 0.000 0.503 56 P HA -0.055 nan 4.420 nan 0.000 0.225 56 P C 0.101 177.402 177.300 0.001 0.000 1.156 56 P CA 0.812 63.916 63.100 0.006 0.000 0.787 56 P CB 0.871 32.577 31.700 0.010 0.000 0.802 57 Q N -0.546 119.259 119.800 0.008 0.000 2.293 57 Q HA 0.675 5.015 4.340 0.000 0.000 0.216 57 Q C 0.058 176.060 176.000 0.003 0.000 1.003 57 Q CA -0.805 55.010 55.803 0.020 0.000 0.995 57 Q CB 1.328 30.077 28.738 0.019 0.000 1.172 57 Q HN -0.003 nan 8.270 nan 0.000 0.518 58 G N -0.104 108.697 108.800 0.002 0.000 2.387 58 G HA2 0.162 4.122 3.960 0.000 0.000 0.309 58 G HA3 0.162 4.122 3.960 0.000 0.000 0.309 58 G C -2.259 172.527 174.900 -0.191 0.000 1.641 58 G CA -0.742 44.284 45.100 -0.123 0.000 0.904 58 G HN 0.430 nan 8.290 nan 0.000 0.661 59 Y N 1.112 121.280 120.300 -0.219 0.000 2.359 59 Y HA 0.619 5.169 4.550 0.000 0.000 0.330 59 Y C -0.111 175.621 175.900 -0.280 0.000 1.143 59 Y CA 0.105 58.141 58.100 -0.107 0.000 1.318 59 Y CB 0.662 39.104 38.460 -0.030 0.000 1.234 59 Y HN 0.391 nan 8.280 nan 0.000 0.522 60 F N 4.667 124.772 119.950 0.257 0.000 2.507 60 F HA 0.688 5.215 4.527 0.000 0.000 0.327 60 F C -1.144 174.874 175.800 0.364 0.000 1.068 60 F CA -0.822 57.325 58.000 0.244 0.000 0.965 60 F CB 1.458 40.523 39.000 0.109 0.000 1.192 60 F HN 0.168 nan 8.300 nan 0.000 0.476 61 L N 0.573 122.109 121.223 0.522 0.000 2.582 61 L HA 0.384 4.724 4.340 0.000 0.000 0.257 61 L C -1.708 175.520 176.870 0.597 0.000 0.974 61 L CA -0.653 54.509 54.840 0.537 0.000 0.851 61 L CB 2.019 44.414 42.059 0.561 0.000 1.424 61 L HN 0.743 nan 8.230 nan 0.000 0.412 62 W N 2.107 123.667 121.300 0.433 0.000 1.504 62 W HA 0.433 5.093 4.660 0.000 0.000 0.313 62 W C -1.321 175.435 176.519 0.394 0.000 0.936 62 W CA -0.511 57.033 57.345 0.332 0.000 1.471 62 W CB 0.522 30.104 29.460 0.204 0.000 1.627 62 W HN 0.403 nan 8.180 nan 0.000 0.408 63 Y N 3.198 123.389 120.300 -0.182 0.000 2.573 63 Y HA 0.061 4.611 4.550 0.000 0.000 0.346 63 Y C 1.286 176.908 175.900 -0.463 0.000 1.198 63 Y CA -0.739 57.226 58.100 -0.225 0.000 1.627 63 Y CB 0.051 38.449 38.460 -0.103 0.000 1.457 63 Y HN 0.215 nan 8.280 nan 0.000 0.483 64 Q N 3.095 122.551 119.800 -0.572 0.000 2.333 64 Q HA 0.263 4.604 4.340 0.000 0.000 0.299 64 Q C -1.001 174.908 176.000 -0.152 0.000 1.067 64 Q CA 0.034 55.536 55.803 -0.502 0.000 0.943 64 Q CB 0.944 29.436 28.738 -0.409 0.000 1.233 64 Q HN 0.577 nan 8.270 nan 0.000 0.401 65 V N 3.181 123.049 119.914 -0.076 0.000 2.966 65 V HA 0.297 4.417 4.120 0.000 0.000 0.288 65 V C -1.735 174.394 176.094 0.058 0.000 1.380 65 V CA -0.658 61.653 62.300 0.017 0.000 0.966 65 V CB 2.280 34.140 31.823 0.061 0.000 1.115 65 V HN 1.014 nan 8.190 nan 0.000 0.436 66 E N 6.415 126.641 120.200 0.044 0.000 2.283 66 E HA 0.843 5.193 4.350 0.000 0.000 0.271 66 E C -0.297 176.366 176.600 0.105 0.000 1.031 66 E CA -0.429 55.996 56.400 0.042 0.000 0.868 66 E CB 2.003 31.707 29.700 0.005 0.000 1.094 66 E HN 0.873 nan 8.360 nan 0.000 0.401 67 M N -1.054 118.630 119.600 0.139 0.000 3.122 67 M HA 0.295 4.775 4.480 0.000 0.000 0.267 67 M C -3.041 173.361 176.300 0.171 0.000 0.971 67 M CA -1.670 53.723 55.300 0.155 0.000 0.788 67 M CB 1.730 34.438 32.600 0.179 0.000 1.611 67 M HN 0.038 nan 8.290 nan 0.000 0.560 68 P HA 0.047 nan 4.420 nan 0.000 0.266 68 P C -0.134 177.228 177.300 0.104 0.000 1.215 68 P CA 0.452 63.604 63.100 0.086 0.000 0.763 68 P CB 0.305 32.033 31.700 0.048 0.000 0.806 69 E N 3.536 123.816 120.200 0.133 0.000 2.505 69 E HA -0.129 4.221 4.350 0.000 0.000 0.197 69 E C 0.162 176.795 176.600 0.055 0.000 1.111 69 E CA 0.708 57.219 56.400 0.185 0.000 0.887 69 E CB -0.429 29.380 29.700 0.180 0.000 0.913 69 E HN 0.510 nan 8.360 nan 0.000 0.517 70 D N 0.909 121.306 120.400 -0.004 0.000 2.856 70 D HA -0.020 4.620 4.640 0.000 0.000 0.283 70 D C 1.701 177.928 176.300 -0.121 0.000 1.051 70 D CA -0.303 53.667 54.000 -0.050 0.000 0.965 70 D CB -0.555 40.224 40.800 -0.034 0.000 1.201 70 D HN 0.068 nan 8.370 nan 0.000 0.474 71 R N 1.180 121.593 120.500 -0.146 0.000 2.357 71 R HA 0.012 4.352 4.340 0.000 0.000 0.202 71 R C 2.301 178.388 176.300 -0.355 0.000 1.047 71 R CA 0.172 56.099 56.100 -0.289 0.000 1.034 71 R CB -0.161 29.965 30.300 -0.290 0.000 0.875 71 R HN 0.129 nan 8.270 nan 0.000 0.473 72 V N 1.206 120.956 119.914 -0.273 0.000 2.332 72 V HA -0.285 3.835 4.120 0.000 0.000 0.248 72 V C 1.752 177.665 176.094 -0.301 0.000 1.055 72 V CA 2.147 64.233 62.300 -0.357 0.000 1.038 72 V CB -0.319 31.170 31.823 -0.558 0.000 0.651 72 V HN 0.295 nan 8.190 nan 0.000 0.450 73 N N 0.811 119.369 118.700 -0.238 0.000 2.120 73 N HA -0.154 4.586 4.740 0.000 0.000 0.188 73 N C 1.429 176.829 175.510 -0.184 0.000 1.024 73 N CA 2.225 55.168 53.050 -0.178 0.000 0.852 73 N CB -0.494 37.915 38.487 -0.130 0.000 1.003 73 N HN 0.725 nan 8.380 nan 0.000 0.424 74 D N 0.021 120.268 120.400 -0.254 0.000 2.144 74 D HA -0.088 4.552 4.640 0.000 0.000 0.200 74 D C 1.973 178.118 176.300 -0.258 0.000 0.978 74 D CA 0.413 54.246 54.000 -0.278 0.000 0.833 74 D CB -0.137 40.419 40.800 -0.406 0.000 0.961 74 D HN 0.202 nan 8.370 nan 0.000 0.470 75 L N 0.653 121.663 121.223 -0.354 0.000 2.013 75 L HA -0.244 4.096 4.340 0.000 0.000 0.212 75 L C 2.129 179.019 176.870 0.034 0.000 1.073 75 L CA 1.611 56.452 54.840 0.003 0.000 0.753 75 L CB -0.232 41.849 42.059 0.037 0.000 0.890 75 L HN 0.079 nan 8.230 nan 0.000 0.432 76 A N -0.345 122.435 122.820 -0.066 0.000 2.015 76 A HA -0.232 4.088 4.320 0.000 0.000 0.219 76 A C 2.420 179.984 177.584 -0.034 0.000 1.163 76 A CA 1.539 53.541 52.037 -0.059 0.000 0.646 76 A CB -0.658 18.291 19.000 -0.085 0.000 0.806 76 A HN 0.563 nan 8.150 nan 0.000 0.448 77 R N -0.262 120.219 120.500 -0.032 0.000 2.081 77 R HA -0.191 4.149 4.340 0.000 0.000 0.235 77 R C 2.030 178.337 176.300 0.012 0.000 1.131 77 R CA 1.898 57.989 56.100 -0.015 0.000 0.960 77 R CB -0.225 30.062 30.300 -0.020 0.000 0.856 77 R HN 0.540 nan 8.270 nan 0.000 0.436 78 E N 0.699 120.931 120.200 0.053 0.000 2.017 78 E HA -0.144 4.207 4.350 0.000 0.000 0.193 78 E C 2.066 178.676 176.600 0.017 0.000 0.997 78 E CA 1.578 58.015 56.400 0.062 0.000 0.804 78 E CB -0.247 29.536 29.700 0.138 0.000 0.757 78 E HN 0.350 nan 8.360 nan 0.000 0.448 79 L N -0.039 121.187 121.223 0.005 0.000 2.189 79 L HA -0.175 4.165 4.340 0.000 0.000 0.214 79 L C 2.512 179.365 176.870 -0.029 0.000 1.097 79 L CA 1.282 56.104 54.840 -0.029 0.000 0.764 79 L CB -0.477 41.546 42.059 -0.060 0.000 0.900 79 L HN 0.103 nan 8.230 nan 0.000 0.436 80 R N 0.015 120.502 120.500 -0.021 0.000 2.299 80 R HA 0.066 4.406 4.340 0.000 0.000 0.197 80 R C 2.194 178.485 176.300 -0.013 0.000 0.971 80 R CA 0.265 56.353 56.100 -0.019 0.000 1.030 80 R CB 0.004 30.294 30.300 -0.017 0.000 0.932 80 R HN 0.384 nan 8.270 nan 0.000 0.477 81 I N 0.575 121.139 120.570 -0.010 0.000 2.226 81 I HA -0.212 3.958 4.170 0.000 0.000 0.245 81 I C 0.645 176.755 176.117 -0.012 0.000 1.100 81 I CA 0.871 62.166 61.300 -0.008 0.000 1.374 81 I CB -0.226 37.772 38.000 -0.004 0.000 1.057 81 I HN -0.061 nan 8.210 nan 0.000 0.413 82 R N 2.598 123.088 120.500 -0.016 0.000 2.522 82 R HA -0.029 4.311 4.340 0.000 0.000 0.284 82 R C 0.649 176.939 176.300 -0.017 0.000 1.032 82 R CA 0.094 56.183 56.100 -0.018 0.000 1.049 82 R CB -0.030 30.255 30.300 -0.024 0.000 0.956 82 R HN 0.355 nan 8.270 nan 0.000 0.422 83 D N 1.059 121.451 120.400 -0.014 0.000 2.249 83 D HA -0.095 4.545 4.640 0.000 0.000 0.205 83 D C 0.557 176.849 176.300 -0.013 0.000 0.962 83 D CA 0.642 54.636 54.000 -0.011 0.000 0.860 83 D CB -0.073 40.722 40.800 -0.008 0.000 0.955 83 D HN 0.318 nan 8.370 nan 0.000 0.505 84 N N 0.321 119.011 118.700 -0.017 0.000 2.550 84 N HA -0.017 4.723 4.740 0.000 0.000 0.186 84 N C -0.129 175.365 175.510 -0.028 0.000 1.110 84 N CA 0.186 53.224 53.050 -0.020 0.000 0.912 84 N CB 0.598 39.072 38.487 -0.021 0.000 0.968 84 N HN 0.135 nan 8.380 nan 0.000 0.448 85 V N 2.656 122.553 119.914 -0.029 0.000 2.408 85 V HA 0.156 4.276 4.120 0.000 0.000 0.267 85 V C 1.041 177.118 176.094 -0.030 0.000 1.047 85 V CA -0.158 62.121 62.300 -0.035 0.000 0.937 85 V CB 1.269 33.070 31.823 -0.036 0.000 0.999 85 V HN 0.077 nan 8.190 nan 0.000 0.472 86 R N 4.430 124.907 120.500 -0.038 0.000 2.546 86 R HA 0.385 4.725 4.340 0.000 0.000 0.320 86 R C 0.340 176.628 176.300 -0.019 0.000 1.021 86 R CA -0.175 55.909 56.100 -0.027 0.000 1.088 86 R CB 0.192 30.472 30.300 -0.034 0.000 1.278 86 R HN 0.632 nan 8.270 nan 0.000 0.557 87 R N 0.366 120.852 120.500 -0.023 0.000 2.206 87 R HA 0.013 4.353 4.340 0.000 0.000 0.209 87 R C -0.853 175.444 176.300 -0.006 0.000 0.785 87 R CA -0.098 56.001 56.100 -0.002 0.000 0.755 87 R CB -0.237 30.079 30.300 0.026 0.000 1.486 87 R HN -0.116 nan 8.270 nan 0.000 0.300 88 V N 3.411 123.315 119.914 -0.018 0.000 3.524 88 V HA 0.092 4.212 4.120 0.000 0.000 0.303 88 V C 1.021 177.115 176.094 0.000 0.000 1.130 88 V CA 0.558 62.842 62.300 -0.027 0.000 1.225 88 V CB 0.917 32.713 31.823 -0.045 0.000 1.056 88 V HN 0.675 nan 8.190 nan 0.000 0.495 89 M N 2.499 122.099 119.600 -0.000 0.000 5.453 89 M HA 0.165 4.645 4.480 0.000 0.000 0.640 89 M C -0.832 175.485 176.300 0.030 0.000 2.348 89 M CA -0.077 55.241 55.300 0.031 0.000 0.320 89 M CB 0.367 33.013 32.600 0.077 0.000 2.625 89 M HN 0.458 nan 8.290 nan 0.000 0.689 90 V N 0.960 120.866 119.914 -0.014 0.000 3.549 90 V HA 0.211 4.331 4.120 0.000 0.000 0.300 90 V C 0.425 176.546 176.094 0.045 0.000 1.154 90 V CA 0.269 62.557 62.300 -0.020 0.000 1.268 90 V CB 1.100 32.866 31.823 -0.096 0.000 1.054 90 V HN 0.466 nan 8.190 nan 0.000 0.501 91 V N 1.282 121.254 119.914 0.096 0.000 3.023 91 V HA 0.295 4.415 4.120 0.000 0.000 0.294 91 V C -0.356 175.877 176.094 0.231 0.000 1.324 91 V CA -1.198 61.187 62.300 0.142 0.000 0.979 91 V CB 2.013 33.922 31.823 0.143 0.000 1.093 91 V HN 0.854 nan 8.190 nan 0.000 0.434 92 K N 1.374 121.895 120.400 0.202 0.000 2.295 92 K HA 0.479 4.799 4.320 0.000 0.000 0.270 92 K C -0.010 176.628 176.600 0.063 0.000 1.011 92 K CA 0.038 56.408 56.287 0.138 0.000 0.953 92 K CB 0.750 33.304 32.500 0.090 0.000 0.956 92 K HN 0.783 nan 8.250 nan 0.000 0.477 93 S N 2.440 118.126 115.700 -0.023 0.000 2.541 93 S HA 0.300 4.770 4.470 0.000 0.000 0.283 93 S C -1.160 173.452 174.600 0.021 0.000 1.196 93 S CA -0.804 57.406 58.200 0.017 0.000 1.062 93 S CB 1.457 64.643 63.200 -0.023 0.000 1.009 93 S HN 0.484 nan 8.310 nan 0.000 0.502 94 Q N 0.965 120.802 119.800 0.062 0.000 2.345 94 Q HA 0.315 4.655 4.340 0.000 0.000 0.275 94 Q C -1.244 174.803 176.000 0.077 0.000 1.063 94 Q CA -0.666 55.172 55.803 0.059 0.000 0.819 94 Q CB 1.559 30.335 28.738 0.063 0.000 1.356 94 Q HN 0.570 nan 8.270 nan 0.000 0.418 95 E N 2.689 122.930 120.200 0.067 0.000 2.529 95 E HA 0.036 4.386 4.350 0.000 0.000 0.259 95 E C -1.923 174.734 176.600 0.096 0.000 0.966 95 E CA -0.915 55.527 56.400 0.070 0.000 0.937 95 E CB -0.106 29.625 29.700 0.051 0.000 0.923 95 E HN 0.328 nan 8.360 nan 0.000 0.468 96 P HA -0.091 nan 4.420 nan 0.000 0.270 96 P C -0.983 176.409 177.300 0.153 0.000 1.221 96 P CA 0.360 63.527 63.100 0.111 0.000 0.788 96 P CB 0.317 32.058 31.700 0.068 0.000 0.904 97 F N 2.036 121.992 119.950 0.011 0.000 2.552 97 F HA 0.323 4.850 4.527 0.000 0.000 0.369 97 F C -0.468 175.334 175.800 0.004 0.000 1.112 97 F CA -1.426 56.579 58.000 0.008 0.000 1.129 97 F CB 0.272 39.278 39.000 0.010 0.000 1.360 97 F HN 0.028 nan 8.300 nan 0.000 0.473 98 L N 3.791 124.943 121.223 -0.119 0.000 2.485 98 L HA 0.665 5.005 4.340 0.000 0.000 0.275 98 L C -0.338 176.519 176.870 -0.021 0.000 1.207 98 L CA -0.097 54.712 54.840 -0.052 0.000 0.855 98 L CB -0.092 41.916 42.059 -0.085 0.000 1.114 98 L HN 0.534 nan 8.230 nan 0.000 0.485 99 A N 3.024 125.879 122.820 0.059 0.000 2.330 99 A HA 0.549 4.869 4.320 0.000 0.000 0.313 99 A C 0.274 177.879 177.584 0.035 0.000 1.124 99 A CA -0.262 51.826 52.037 0.085 0.000 0.774 99 A CB 0.167 19.245 19.000 0.131 0.000 1.198 99 A HN 1.053 nan 8.150 nan 0.000 0.465 100 N N 0.220 118.935 118.700 0.025 0.000 2.726 100 N HA -0.130 4.610 4.740 0.000 0.000 0.253 100 N C 0.422 175.929 175.510 -0.005 0.000 1.059 100 N CA 0.063 53.118 53.050 0.010 0.000 0.701 100 N CB -0.669 37.826 38.487 0.014 0.000 0.899 100 N HN 1.348 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.809 122.820 -0.019 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 101 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486