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 1egw_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 2 G C 0.000 174.896 174.900 -0.007 0.000 0.000 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.000 3 R N -0.296 120.199 120.500 -0.007 0.000 2.120 3 R HA 0.168 4.509 4.340 0.000 0.000 0.234 3 R C 1.304 177.601 176.300 -0.005 0.000 1.123 3 R CA 1.876 57.972 56.100 -0.006 0.000 0.975 3 R CB -0.997 29.299 30.300 -0.006 0.000 0.866 3 R HN 0.953 nan 8.270 nan 0.000 0.446 4 K N 1.200 121.598 120.400 -0.004 0.000 2.477 4 K HA 0.395 4.715 4.320 0.000 0.000 0.255 4 K C -0.752 175.847 176.600 -0.002 0.000 0.952 4 K CA -0.792 55.494 56.287 -0.003 0.000 0.826 4 K CB 1.667 34.166 32.500 -0.002 0.000 1.331 4 K HN 0.061 nan 8.250 nan 0.000 0.437 5 K N 1.862 122.261 120.400 -0.002 0.000 2.270 5 K HA 0.515 4.835 4.320 0.000 0.000 0.276 5 K C 0.073 176.673 176.600 0.000 0.000 1.023 5 K CA -0.337 55.949 56.287 -0.001 0.000 0.955 5 K CB 0.105 32.605 32.500 -0.001 0.000 0.975 5 K HN 0.695 nan 8.250 nan 0.000 0.471 6 I N -0.191 120.380 120.570 0.001 0.000 2.797 6 I HA 0.361 4.532 4.170 0.000 0.000 0.307 6 I C -0.703 175.416 176.117 0.003 0.000 1.033 6 I CA -1.173 60.129 61.300 0.003 0.000 1.071 6 I CB 1.967 39.969 38.000 0.003 0.000 1.255 6 I HN 0.434 nan 8.210 nan 0.000 0.445 7 Q N 3.396 123.199 119.800 0.005 0.000 2.227 7 Q HA 0.472 4.813 4.340 0.000 0.000 0.245 7 Q C -0.506 175.498 176.000 0.008 0.000 0.926 7 Q CA -0.724 55.082 55.803 0.006 0.000 0.895 7 Q CB 2.301 31.043 28.738 0.006 0.000 1.230 7 Q HN 0.555 nan 8.270 nan 0.000 0.450 8 I N 2.884 123.459 120.570 0.008 0.000 2.241 8 I HA 0.134 4.305 4.170 0.000 0.000 0.294 8 I C 0.119 176.243 176.117 0.013 0.000 1.145 8 I CA 0.082 61.389 61.300 0.011 0.000 1.261 8 I CB -1.160 36.846 38.000 0.010 0.000 1.475 8 I HN 0.473 nan 8.210 nan 0.000 0.533 9 T N 2.578 117.141 114.554 0.015 0.000 2.933 9 T HA 0.428 4.779 4.350 0.000 0.000 0.305 9 T C -0.073 174.637 174.700 0.018 0.000 1.092 9 T CA -1.026 61.083 62.100 0.015 0.000 1.008 9 T CB 2.158 71.033 68.868 0.012 0.000 1.102 9 T HN 0.504 nan 8.240 nan 0.000 0.469 10 R N 2.042 122.554 120.500 0.019 0.000 2.481 10 R HA 0.080 4.420 4.340 0.000 0.000 0.291 10 R C -0.234 176.077 176.300 0.019 0.000 0.934 10 R CA 0.025 56.138 56.100 0.021 0.000 1.116 10 R CB -0.151 30.160 30.300 0.018 0.000 0.895 10 R HN 0.668 nan 8.270 nan 0.000 0.410 11 I N 6.410 126.994 120.570 0.023 0.000 2.452 11 I HA -0.081 4.089 4.170 0.000 0.000 0.287 11 I C 1.388 177.515 176.117 0.016 0.000 1.079 11 I CA -0.217 61.095 61.300 0.020 0.000 1.387 11 I CB 1.193 39.209 38.000 0.027 0.000 1.404 11 I HN 0.643 nan 8.210 nan 0.000 0.522 12 M N 2.955 122.562 119.600 0.012 0.000 2.447 12 M HA 0.019 4.500 4.480 0.000 0.000 0.264 12 M C 0.486 176.791 176.300 0.008 0.000 1.095 12 M CA 0.694 56.000 55.300 0.009 0.000 1.125 12 M CB -1.167 31.437 32.600 0.007 0.000 1.389 12 M HN 0.502 nan 8.290 nan 0.000 0.459 13 D N 1.513 121.919 120.400 0.009 0.000 2.295 13 D HA 0.035 4.675 4.640 0.000 0.000 0.248 13 D C 1.094 177.400 176.300 0.010 0.000 1.154 13 D CA 0.088 54.093 54.000 0.009 0.000 0.857 13 D CB 1.252 42.057 40.800 0.009 0.000 1.117 13 D HN 0.209 nan 8.370 nan 0.000 0.468 14 E N 3.486 123.690 120.200 0.007 0.000 2.085 14 E HA -0.259 4.092 4.350 0.000 0.000 0.194 14 E C 1.379 177.987 176.600 0.012 0.000 0.994 14 E CA 0.881 57.285 56.400 0.006 0.000 0.801 14 E CB 0.279 29.981 29.700 0.002 0.000 0.743 14 E HN 0.420 nan 8.360 nan 0.000 0.453 15 R N 0.524 121.032 120.500 0.013 0.000 2.070 15 R HA -0.126 4.215 4.340 0.000 0.000 0.233 15 R C 2.233 178.545 176.300 0.021 0.000 1.137 15 R CA 1.461 57.570 56.100 0.016 0.000 0.945 15 R CB -1.286 29.021 30.300 0.012 0.000 0.845 15 R HN 0.431 nan 8.270 nan 0.000 0.430 16 N N 0.786 119.498 118.700 0.019 0.000 2.188 16 N HA -0.163 4.577 4.740 0.000 0.000 0.184 16 N C 1.976 177.506 175.510 0.034 0.000 1.018 16 N CA 0.638 53.701 53.050 0.021 0.000 0.858 16 N CB 0.120 38.617 38.487 0.016 0.000 0.989 16 N HN 0.132 nan 8.380 nan 0.000 0.426 17 R N 0.659 121.181 120.500 0.036 0.000 2.081 17 R HA -0.169 4.171 4.340 0.000 0.000 0.235 17 R C 2.310 178.662 176.300 0.088 0.000 1.131 17 R CA 1.607 57.738 56.100 0.052 0.000 0.960 17 R CB -0.110 30.208 30.300 0.031 0.000 0.856 17 R HN 0.216 nan 8.270 nan 0.000 0.436 18 Q N -0.106 119.735 119.800 0.068 0.000 2.083 18 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 18 Q C 1.882 177.957 176.000 0.125 0.000 0.969 18 Q CA 1.726 57.587 55.803 0.097 0.000 0.838 18 Q CB -0.038 28.732 28.738 0.053 0.000 0.900 18 Q HN 0.206 nan 8.270 nan 0.000 0.436 19 V N 0.099 120.056 119.914 0.071 0.000 2.343 19 V HA -0.267 3.854 4.120 0.000 0.000 0.247 19 V C 2.160 178.278 176.094 0.039 0.000 1.051 19 V CA 2.199 64.526 62.300 0.044 0.000 1.036 19 V CB -0.943 30.892 31.823 0.020 0.000 0.654 19 V HN 0.462 nan 8.190 nan 0.000 0.451 20 T N 0.068 114.653 114.554 0.051 0.000 2.746 20 T HA -0.194 4.156 4.350 0.000 0.000 0.267 20 T C 1.659 176.378 174.700 0.032 0.000 1.039 20 T CA 1.930 64.051 62.100 0.034 0.000 1.142 20 T CB -0.396 68.498 68.868 0.044 0.000 0.866 20 T HN 0.470 nan 8.240 nan 0.000 0.444 21 F N 2.146 122.068 119.950 -0.046 0.000 2.069 21 F HA -0.177 4.350 4.527 0.001 0.000 0.298 21 F C 2.450 178.186 175.800 -0.107 0.000 1.113 21 F CA 1.546 59.500 58.000 -0.076 0.000 1.214 21 F CB -0.899 38.052 39.000 -0.083 0.000 0.978 21 F HN 0.048 nan 8.300 nan 0.000 0.474 22 T N 0.937 115.432 114.554 -0.098 0.000 2.746 22 T HA -0.193 4.157 4.350 0.000 0.000 0.267 22 T C 1.935 176.519 174.700 -0.194 0.000 1.039 22 T CA 1.864 63.853 62.100 -0.185 0.000 1.142 22 T CB -0.245 68.617 68.868 -0.011 0.000 0.866 22 T HN 0.276 nan 8.240 nan 0.000 0.444 23 K N 0.730 121.055 120.400 -0.125 0.000 2.031 23 K HA 0.056 4.376 4.320 0.000 0.000 0.205 23 K C 2.603 179.160 176.600 -0.073 0.000 1.049 23 K CA 0.851 57.082 56.287 -0.093 0.000 0.939 23 K CB -0.139 32.314 32.500 -0.079 0.000 0.717 23 K HN 0.195 nan 8.250 nan 0.000 0.438 24 R N 1.212 121.634 120.500 -0.130 0.000 2.148 24 R HA -0.086 4.254 4.340 0.000 0.000 0.227 24 R C 2.292 178.466 176.300 -0.211 0.000 1.103 24 R CA 1.044 57.066 56.100 -0.129 0.000 0.983 24 R CB -0.027 30.207 30.300 -0.109 0.000 0.874 24 R HN 0.134 nan 8.270 nan 0.000 0.451 25 K N 0.323 120.481 120.400 -0.404 0.000 2.097 25 K HA -0.157 4.163 4.320 0.000 0.000 0.205 25 K C 1.792 178.234 176.600 -0.264 0.000 1.050 25 K CA 1.178 57.174 56.287 -0.485 0.000 0.938 25 K CB -0.145 31.773 32.500 -0.970 0.000 0.718 25 K HN 0.060 nan 8.250 nan 0.000 0.442 26 F N 0.989 120.761 119.950 -0.296 0.000 2.102 26 F HA -0.044 4.483 4.527 0.001 0.000 0.298 26 F C 1.957 177.657 175.800 -0.166 0.000 1.105 26 F CA 1.987 59.868 58.000 -0.198 0.000 1.239 26 F CB -0.626 38.278 39.000 -0.159 0.000 0.991 26 F HN 0.110 nan 8.300 nan 0.000 0.474 27 G N 0.410 109.269 108.800 0.099 0.000 2.422 27 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 27 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 27 G C 1.531 176.357 174.900 -0.124 0.000 1.146 27 G CA 0.993 46.102 45.100 0.015 0.000 0.769 27 G HN 0.434 nan 8.290 nan 0.000 0.547 28 L N 0.133 121.263 121.223 -0.156 0.000 2.072 28 L HA 0.217 4.557 4.340 0.000 0.000 0.205 28 L C 2.783 179.507 176.870 -0.244 0.000 1.079 28 L CA 1.453 56.193 54.840 -0.167 0.000 0.752 28 L CB -0.297 41.672 42.059 -0.150 0.000 0.906 28 L HN 0.197 nan 8.230 nan 0.000 0.436 29 M N -0.847 118.558 119.600 -0.324 0.000 2.229 29 M HA -0.211 4.270 4.480 0.000 0.000 0.264 29 M C 2.292 178.281 176.300 -0.517 0.000 1.063 29 M CA 1.596 56.614 55.300 -0.469 0.000 1.114 29 M CB -0.265 32.083 32.600 -0.420 0.000 1.387 29 M HN 0.218 nan 8.290 nan 0.000 0.420 30 K N 0.386 120.512 120.400 -0.456 0.000 2.057 30 K HA -0.150 4.170 4.320 0.000 0.000 0.206 30 K C 1.975 178.480 176.600 -0.158 0.000 1.050 30 K CA 1.102 57.199 56.287 -0.317 0.000 0.935 30 K CB 0.196 32.507 32.500 -0.314 0.000 0.715 30 K HN 0.043 nan 8.250 nan 0.000 0.439 31 K N 0.300 120.600 120.400 -0.168 0.000 2.057 31 K HA -0.087 4.234 4.320 0.000 0.000 0.207 31 K C 2.091 178.597 176.600 -0.157 0.000 1.049 31 K CA 1.324 57.537 56.287 -0.124 0.000 0.931 31 K CB -0.360 32.079 32.500 -0.102 0.000 0.714 31 K HN 0.235 nan 8.250 nan 0.000 0.440 32 A N 0.617 123.295 122.820 -0.238 0.000 1.898 32 A HA -0.200 4.121 4.320 0.000 0.000 0.216 32 A C 2.187 179.632 177.584 -0.232 0.000 1.181 32 A CA 1.401 53.294 52.037 -0.239 0.000 0.620 32 A CB -0.779 18.020 19.000 -0.335 0.000 0.819 32 A HN 0.385 nan 8.150 nan 0.000 0.442 33 Y N 1.046 121.050 120.300 -0.493 0.000 2.128 33 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 33 Y C 2.148 177.992 175.900 -0.093 0.000 1.154 33 Y CA 2.271 60.225 58.100 -0.244 0.000 1.149 33 Y CB -0.487 37.806 38.460 -0.279 0.000 0.976 33 Y HN 0.480 nan 8.280 nan 0.000 0.505 34 E N -0.232 119.762 120.200 -0.342 0.000 2.110 34 E HA -0.209 4.142 4.350 0.000 0.000 0.193 34 E C 2.070 178.509 176.600 -0.268 0.000 0.988 34 E CA 1.234 57.413 56.400 -0.367 0.000 0.804 34 E CB -0.359 29.257 29.700 -0.140 0.000 0.745 34 E HN 0.445 nan 8.360 nan 0.000 0.458 35 L N 1.203 122.321 121.223 -0.175 0.000 2.046 35 L HA -0.176 4.164 4.340 0.000 0.000 0.208 35 L C 2.418 179.221 176.870 -0.112 0.000 1.077 35 L CA 2.139 56.910 54.840 -0.115 0.000 0.747 35 L CB -0.673 41.342 42.059 -0.073 0.000 0.896 35 L HN 0.085 nan 8.230 nan 0.000 0.432 36 S N -1.665 113.966 115.700 -0.115 0.000 2.382 36 S HA -0.155 4.315 4.470 0.000 0.000 0.228 36 S C 1.847 176.374 174.600 -0.122 0.000 1.027 36 S CA 1.560 59.719 58.200 -0.069 0.000 0.991 36 S CB -1.043 62.173 63.200 0.028 0.000 0.823 36 S HN 0.256 nan 8.310 nan 0.000 0.469 37 V N 1.946 121.710 119.914 -0.249 0.000 2.302 37 V HA 0.023 4.144 4.120 0.000 0.000 0.243 37 V C 2.615 178.623 176.094 -0.144 0.000 1.036 37 V CA 1.539 63.705 62.300 -0.223 0.000 1.020 37 V CB -0.874 30.722 31.823 -0.379 0.000 0.657 37 V HN 0.431 nan 8.190 nan 0.000 0.453 38 L N -0.453 120.680 121.223 -0.151 0.000 2.042 38 L HA -0.213 4.127 4.340 0.000 0.000 0.210 38 L C 1.987 178.819 176.870 -0.064 0.000 1.076 38 L CA 1.403 56.187 54.840 -0.094 0.000 0.749 38 L CB -0.509 41.498 42.059 -0.087 0.000 0.893 38 L HN 0.403 nan 8.230 nan 0.000 0.432 39 C N -1.120 118.142 119.300 -0.063 0.000 3.000 39 C HA 0.205 4.665 4.460 0.000 0.000 0.286 39 C C 0.717 175.689 174.990 -0.031 0.000 1.343 39 C CA -0.876 58.118 59.018 -0.040 0.000 1.742 39 C CB -0.906 26.813 27.740 -0.035 0.000 2.200 39 C HN 0.584 nan 8.230 nan 0.000 0.621 40 D N 0.527 120.905 120.400 -0.037 0.000 2.697 40 D HA -0.173 4.468 4.640 0.000 0.000 0.238 40 D C -0.382 175.910 176.300 -0.013 0.000 1.152 40 D CA 0.425 54.411 54.000 -0.023 0.000 0.666 40 D CB -1.404 39.387 40.800 -0.015 0.000 1.037 40 D HN 0.528 nan 8.370 nan 0.000 0.423 41 C N 0.740 120.031 119.300 -0.015 0.000 2.470 41 C HA 0.644 5.104 4.460 0.000 0.000 0.341 41 C C 0.471 175.465 174.990 0.007 0.000 1.190 41 C CA -0.919 58.097 59.018 -0.003 0.000 1.904 41 C CB 1.793 29.530 27.740 -0.004 0.000 2.354 41 C HN 0.301 nan 8.230 nan 0.000 0.509 42 E N 1.234 121.440 120.200 0.010 0.000 2.133 42 E HA 0.624 4.974 4.350 0.000 0.000 0.274 42 E C -1.064 175.544 176.600 0.014 0.000 0.930 42 E CA 0.026 56.431 56.400 0.009 0.000 0.770 42 E CB 1.145 30.849 29.700 0.007 0.000 1.104 42 E HN 0.480 nan 8.360 nan 0.000 0.403 43 I N 1.820 122.407 120.570 0.028 0.000 2.608 43 I HA 0.580 4.750 4.170 0.000 0.000 0.295 43 I C -0.624 175.500 176.117 0.012 0.000 1.049 43 I CA -0.949 60.382 61.300 0.052 0.000 1.063 43 I CB 2.084 40.178 38.000 0.157 0.000 1.248 43 I HN 0.468 nan 8.210 nan 0.000 0.424 44 A N 5.740 128.562 122.820 0.003 0.000 2.355 44 A HA 0.861 5.181 4.320 0.000 0.000 0.317 44 A C -1.554 176.047 177.584 0.028 0.000 1.094 44 A CA -0.459 51.562 52.037 -0.026 0.000 0.764 44 A CB 1.698 20.658 19.000 -0.066 0.000 1.230 44 A HN 0.561 nan 8.150 nan 0.000 0.448 45 L N 3.024 124.290 121.223 0.072 0.000 2.406 45 L HA 0.750 5.091 4.340 0.000 0.000 0.272 45 L C -1.462 175.431 176.870 0.039 0.000 0.980 45 L CA -0.173 54.715 54.840 0.080 0.000 0.831 45 L CB 1.144 43.300 42.059 0.161 0.000 1.253 45 L HN 0.602 nan 8.230 nan 0.000 0.406 46 I N 6.232 126.804 120.570 0.003 0.000 2.436 46 I HA 0.503 4.673 4.170 0.000 0.000 0.289 46 I C -0.794 175.302 176.117 -0.035 0.000 1.010 46 I CA -0.390 60.880 61.300 -0.051 0.000 1.098 46 I CB 1.890 39.857 38.000 -0.056 0.000 1.266 46 I HN 0.494 nan 8.210 nan 0.000 0.434 47 I N 5.955 126.477 120.570 -0.080 0.000 2.466 47 I HA 0.392 4.563 4.170 0.000 0.000 0.289 47 I C -1.163 174.927 176.117 -0.045 0.000 1.026 47 I CA -0.421 60.910 61.300 0.051 0.000 1.078 47 I CB 1.817 39.937 38.000 0.199 0.000 1.249 47 I HN 0.319 nan 8.210 nan 0.000 0.429 48 F N 5.087 125.158 119.950 0.201 0.000 2.444 48 F HA 0.342 4.869 4.527 0.000 0.000 0.342 48 F C 0.600 176.479 175.800 0.130 0.000 1.121 48 F CA -0.780 57.314 58.000 0.157 0.000 0.997 48 F CB 1.225 40.267 39.000 0.070 0.000 1.130 48 F HN 0.515 nan 8.300 nan 0.000 0.454 49 N N 0.149 118.988 118.700 0.232 0.000 2.327 49 N HA 0.046 4.786 4.740 0.000 0.000 0.257 49 N C 1.027 176.516 175.510 -0.036 0.000 1.281 49 N CA 0.017 53.007 53.050 -0.099 0.000 0.942 49 N CB 0.191 38.353 38.487 -0.543 0.000 1.199 49 N HN 0.498 nan 8.380 nan 0.000 0.532 50 S N -1.614 114.011 115.700 -0.124 0.000 2.474 50 S HA -0.078 4.392 4.470 0.000 0.000 0.235 50 S C 0.992 175.572 174.600 -0.033 0.000 0.997 50 S CA 0.675 58.844 58.200 -0.052 0.000 0.949 50 S CB -0.669 62.496 63.200 -0.058 0.000 0.766 50 S HN 0.515 nan 8.310 nan 0.000 0.517 51 S N 1.747 117.423 115.700 -0.040 0.000 2.605 51 S HA 0.261 4.731 4.470 0.000 0.000 0.217 51 S C 0.502 175.112 174.600 0.016 0.000 0.958 51 S CA 0.136 58.328 58.200 -0.014 0.000 0.919 51 S CB -0.542 62.648 63.200 -0.017 0.000 0.780 51 S HN 0.670 nan 8.310 nan 0.000 0.507 52 N N 1.435 120.163 118.700 0.047 0.000 2.829 52 N HA -0.177 4.564 4.740 0.000 0.000 0.250 52 N C -0.244 175.375 175.510 0.181 0.000 1.090 52 N CA 0.664 53.781 53.050 0.110 0.000 0.781 52 N CB -1.121 37.387 38.487 0.036 0.000 1.124 52 N HN 0.495 nan 8.380 nan 0.000 0.559 53 K N 0.533 121.008 120.400 0.125 0.000 2.174 53 K HA 0.370 4.690 4.320 0.000 0.000 0.275 53 K C -0.320 176.243 176.600 -0.062 0.000 1.015 53 K CA -0.667 55.625 56.287 0.009 0.000 0.933 53 K CB 0.540 32.999 32.500 -0.069 0.000 1.025 53 K HN 0.176 nan 8.250 nan 0.000 0.463 54 L N 4.473 125.523 121.223 -0.289 0.000 2.312 54 L HA 0.472 4.812 4.340 0.000 0.000 0.281 54 L C -1.611 174.832 176.870 -0.712 0.000 1.070 54 L CA 0.236 54.779 54.840 -0.495 0.000 0.805 54 L CB 0.401 42.212 42.059 -0.414 0.000 1.174 54 L HN 0.535 nan 8.230 nan 0.000 0.434 55 F N 3.221 123.065 119.950 -0.177 0.000 2.578 55 F HA 0.658 5.185 4.527 0.000 0.000 0.311 55 F C -0.318 175.420 175.800 -0.103 0.000 1.094 55 F CA -0.475 57.489 58.000 -0.060 0.000 0.923 55 F CB 1.996 41.030 39.000 0.056 0.000 1.230 55 F HN 0.603 nan 8.300 nan 0.000 0.450 56 Q N 1.710 121.577 119.800 0.111 0.000 2.482 56 Q HA 0.609 4.949 4.340 0.000 0.000 0.286 56 Q C -2.255 173.811 176.000 0.110 0.000 1.007 56 Q CA -1.170 54.665 55.803 0.055 0.000 0.801 56 Q CB 3.340 32.054 28.738 -0.040 0.000 1.455 56 Q HN 0.703 nan 8.270 nan 0.000 0.398 57 Y N 0.276 120.564 120.300 -0.020 0.000 2.470 57 Y HA 0.786 5.336 4.550 0.000 0.000 0.341 57 Y C -2.128 173.760 175.900 -0.020 0.000 1.021 57 Y CA -0.364 57.723 58.100 -0.022 0.000 1.025 57 Y CB 2.279 40.719 38.460 -0.032 0.000 1.266 57 Y HN 1.038 nan 8.280 nan 0.000 0.448 58 A N 2.526 124.722 122.820 -1.041 0.000 2.520 58 A HA 0.501 4.821 4.320 0.000 0.000 0.298 58 A C 0.059 177.076 177.584 -0.944 0.000 1.051 58 A CA -0.191 51.357 52.037 -0.814 0.000 0.690 58 A CB 1.011 19.809 19.000 -0.336 0.000 1.281 58 A HN 1.159 nan 8.150 nan 0.000 0.402 59 S N 0.285 115.654 115.700 -0.551 0.000 2.489 59 S HA 0.185 4.655 4.470 0.000 0.000 0.228 59 S C 0.919 175.453 174.600 -0.110 0.000 0.995 59 S CA 1.324 59.407 58.200 -0.195 0.000 0.934 59 S CB -0.558 62.652 63.200 0.015 0.000 0.771 59 S HN 1.823 nan 8.310 nan 0.000 0.522 60 T N -2.450 112.024 114.554 -0.133 0.000 2.618 60 T HA 0.604 4.954 4.350 0.000 0.000 0.286 60 T C -0.703 173.942 174.700 -0.093 0.000 1.027 60 T CA -0.206 61.848 62.100 -0.076 0.000 1.063 60 T CB 0.433 69.275 68.868 -0.042 0.000 1.440 60 T HN 0.190 nan 8.240 nan 0.000 0.505 61 D N 0.234 120.599 120.400 -0.058 0.000 2.458 61 D HA 0.358 4.998 4.640 0.000 0.000 0.243 61 D C 1.102 177.366 176.300 -0.060 0.000 1.146 61 D CA 0.136 54.103 54.000 -0.055 0.000 0.877 61 D CB 0.250 41.031 40.800 -0.031 0.000 1.176 61 D HN 0.766 nan 8.370 nan 0.000 0.461 62 M N 2.375 121.933 119.600 -0.071 0.000 2.144 62 M HA -0.061 4.420 4.480 0.000 0.000 0.260 62 M C 2.112 178.394 176.300 -0.031 0.000 1.067 62 M CA 3.038 58.300 55.300 -0.064 0.000 1.095 62 M CB -0.734 31.828 32.600 -0.064 0.000 1.365 62 M HN 0.696 nan 8.290 nan 0.000 0.406 63 D N -0.712 119.676 120.400 -0.020 0.000 2.123 63 D HA -0.153 4.487 4.640 0.000 0.000 0.196 63 D C 2.127 178.433 176.300 0.009 0.000 0.992 63 D CA 2.950 56.949 54.000 -0.001 0.000 0.833 63 D CB -1.012 39.788 40.800 -0.001 0.000 0.954 63 D HN 0.660 nan 8.370 nan 0.000 0.455 64 K N 0.163 120.564 120.400 0.002 0.000 2.057 64 K HA 0.109 4.429 4.320 0.000 0.000 0.207 64 K C 2.586 179.199 176.600 0.023 0.000 1.049 64 K CA 1.508 57.802 56.287 0.011 0.000 0.931 64 K CB -1.129 31.373 32.500 0.003 0.000 0.714 64 K HN 0.477 nan 8.250 nan 0.000 0.440 65 V N 1.298 121.217 119.914 0.009 0.000 2.307 65 V HA -0.173 3.947 4.120 0.000 0.000 0.245 65 V C 2.570 178.698 176.094 0.057 0.000 1.045 65 V CA 1.659 63.971 62.300 0.020 0.000 1.024 65 V CB -0.491 31.322 31.823 -0.016 0.000 0.651 65 V HN 0.496 nan 8.190 nan 0.000 0.449 66 L N -0.117 121.133 121.223 0.045 0.000 2.141 66 L HA -0.161 4.179 4.340 0.000 0.000 0.209 66 L C 2.816 179.767 176.870 0.135 0.000 1.094 66 L CA 1.569 56.459 54.840 0.084 0.000 0.763 66 L CB -0.892 41.195 42.059 0.046 0.000 0.908 66 L HN 0.462 nan 8.230 nan 0.000 0.437 67 L N -0.893 120.385 121.223 0.091 0.000 2.072 67 L HA -0.134 4.206 4.340 0.000 0.000 0.205 67 L C 2.559 179.491 176.870 0.102 0.000 1.079 67 L CA 1.919 56.809 54.840 0.084 0.000 0.752 67 L CB -1.206 40.885 42.059 0.054 0.000 0.906 67 L HN 0.149 nan 8.230 nan 0.000 0.436 68 K N -1.518 118.947 120.400 0.108 0.000 2.063 68 K HA -0.220 4.100 4.320 0.000 0.000 0.208 68 K C 2.174 178.878 176.600 0.174 0.000 1.048 68 K CA 1.892 58.256 56.287 0.128 0.000 0.928 68 K CB -0.386 32.181 32.500 0.112 0.000 0.713 68 K HN 0.732 nan 8.250 nan 0.000 0.442 69 Y N 1.896 122.221 120.300 0.042 0.000 2.089 69 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 69 Y C 2.568 178.520 175.900 0.086 0.000 1.139 69 Y CA 2.421 60.537 58.100 0.027 0.000 1.123 69 Y CB -0.785 37.671 38.460 -0.007 0.000 0.980 69 Y HN 0.181 nan 8.280 nan 0.000 0.493 70 T N -1.654 112.956 114.554 0.094 0.000 2.720 70 T HA -0.168 4.182 4.350 0.000 0.000 0.268 70 T C 1.391 176.083 174.700 -0.014 0.000 1.037 70 T CA 1.580 63.683 62.100 0.004 0.000 1.144 70 T CB -0.390 68.529 68.868 0.084 0.000 0.864 70 T HN 0.316 nan 8.240 nan 0.000 0.444 71 E N 0.293 120.513 120.200 0.034 0.000 2.511 71 E HA 0.166 4.517 4.350 0.000 0.000 0.196 71 E C 0.475 177.089 176.600 0.024 0.000 1.066 71 E CA -0.170 56.244 56.400 0.023 0.000 0.871 71 E CB -0.514 29.205 29.700 0.032 0.000 0.863 71 E HN 0.671 nan 8.360 nan 0.000 0.520 72 Y N 0.000 120.236 120.300 -0.107 0.000 0.000 72 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 72 Y CA 0.000 58.035 58.100 -0.107 0.000 0.000 72 Y CB 0.000 38.361 38.460 -0.165 0.000 0.000 72 Y HN 0.000 nan 8.280 nan 0.000 0.000