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 3faj_1_A DATA FIRST_RESID 7 DATA SEQUENCE KKGDYAGGAV KILDMFENGQ LGYPEVTLKL AGEEANARRA GDERTKEAIH DATA SEQUENCE AIVKMISDAM KPYRXXXXXX XSQPIPGEVI AQVTSNPEYQ QAKAFLASPA DATA SEQUENCE TQVRNIER 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.548 176.600 -0.086 0.000 0.988 7 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 7 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 8 K N 0.582 120.934 120.400 -0.080 0.000 2.453 8 K HA 0.128 4.449 4.320 0.002 0.000 0.280 8 K C 0.383 176.870 176.600 -0.189 0.000 1.045 8 K CA 1.679 57.910 56.287 -0.094 0.000 1.059 8 K CB -0.044 32.422 32.500 -0.056 0.000 0.901 8 K HN 0.696 nan 8.250 nan 0.000 0.475 9 G N 3.459 112.071 108.800 -0.313 0.000 2.159 9 G HA2 -0.243 3.718 3.960 0.002 0.000 0.256 9 G HA3 -0.243 3.718 3.960 0.002 0.000 0.256 9 G C -0.119 174.197 174.900 -0.972 0.000 0.977 9 G CA 0.281 44.949 45.100 -0.721 0.000 0.652 9 G HN 0.767 nan 8.290 nan 0.000 0.531 10 D N 0.239 120.313 120.400 -0.544 0.000 2.619 10 D HA 0.418 5.060 4.640 0.002 0.000 0.224 10 D C 1.366 177.519 176.300 -0.246 0.000 1.133 10 D CA -0.779 53.013 54.000 -0.347 0.000 1.017 10 D CB -0.331 40.363 40.800 -0.176 0.000 1.077 10 D HN 0.335 nan 8.370 nan 0.000 0.503 11 Y N 1.229 121.518 120.300 -0.018 0.000 2.293 11 Y HA -0.021 4.530 4.550 0.002 0.000 0.291 11 Y C 2.435 178.327 175.900 -0.015 0.000 1.137 11 Y CA 0.743 58.837 58.100 -0.011 0.000 1.202 11 Y CB -0.908 37.551 38.460 -0.003 0.000 0.990 11 Y HN 0.381 nan 8.280 nan 0.000 0.537 12 A N 0.580 123.447 122.820 0.078 0.000 1.883 12 A HA -0.151 4.171 4.320 0.002 0.000 0.217 12 A C 2.671 180.255 177.584 -0.001 0.000 1.186 12 A CA 2.038 54.084 52.037 0.016 0.000 0.624 12 A CB -1.499 17.461 19.000 -0.067 0.000 0.822 12 A HN 0.461 nan 8.150 nan 0.000 0.444 13 G N -0.832 107.953 108.800 -0.024 0.000 2.418 13 G HA2 0.013 3.974 3.960 0.002 0.000 0.217 13 G HA3 0.013 3.974 3.960 0.002 0.000 0.217 13 G C 1.519 176.426 174.900 0.012 0.000 1.158 13 G CA 1.310 46.398 45.100 -0.019 0.000 0.771 13 G HN 0.755 nan 8.290 nan 0.000 0.545 14 G N 1.026 109.848 108.800 0.037 0.000 2.418 14 G HA2 0.063 4.024 3.960 0.002 0.000 0.217 14 G HA3 0.063 4.024 3.960 0.002 0.000 0.217 14 G C 2.044 176.980 174.900 0.061 0.000 1.158 14 G CA 1.490 46.627 45.100 0.062 0.000 0.771 14 G HN 0.632 nan 8.290 nan 0.000 0.545 15 A N 0.237 123.095 122.820 0.064 0.000 1.877 15 A HA 0.047 4.368 4.320 0.002 0.000 0.216 15 A C 2.595 180.205 177.584 0.044 0.000 1.186 15 A CA 1.848 53.916 52.037 0.051 0.000 0.620 15 A CB -0.710 18.320 19.000 0.050 0.000 0.822 15 A HN 0.259 nan 8.150 nan 0.000 0.443 16 V N 0.272 120.204 119.914 0.031 0.000 2.407 16 V HA -0.283 3.838 4.120 0.002 0.000 0.248 16 V C 2.526 178.652 176.094 0.053 0.000 1.055 16 V CA 2.405 64.724 62.300 0.031 0.000 1.049 16 V CB -0.675 31.153 31.823 0.008 0.000 0.662 16 V HN 0.698 nan 8.190 nan 0.000 0.455 17 K N 0.096 120.524 120.400 0.047 0.000 2.032 17 K HA -0.186 4.135 4.320 0.002 0.000 0.209 17 K C 2.076 178.720 176.600 0.074 0.000 1.048 17 K CA 1.894 58.213 56.287 0.052 0.000 0.927 17 K CB -0.272 32.253 32.500 0.041 0.000 0.712 17 K HN 0.417 nan 8.250 nan 0.000 0.441 18 I N 1.159 121.775 120.570 0.076 0.000 2.179 18 I HA -0.310 3.861 4.170 0.002 0.000 0.242 18 I C 2.190 178.398 176.117 0.152 0.000 1.088 18 I CA 1.130 62.486 61.300 0.094 0.000 1.357 18 I CB -0.201 37.839 38.000 0.067 0.000 1.051 18 I HN 0.190 nan 8.210 nan 0.000 0.409 19 L N 0.129 121.444 121.223 0.153 0.000 2.046 19 L HA -0.244 4.097 4.340 0.002 0.000 0.208 19 L C 2.153 179.205 176.870 0.304 0.000 1.077 19 L CA 1.229 56.227 54.840 0.263 0.000 0.747 19 L CB -0.752 41.432 42.059 0.208 0.000 0.896 19 L HN 0.266 nan 8.230 nan 0.000 0.432 20 D N -0.140 120.369 120.400 0.182 0.000 2.117 20 D HA -0.186 4.455 4.640 0.002 0.000 0.197 20 D C 2.334 178.703 176.300 0.115 0.000 0.987 20 D CA 1.381 55.462 54.000 0.135 0.000 0.829 20 D CB -0.105 40.745 40.800 0.084 0.000 0.961 20 D HN 0.315 nan 8.370 nan 0.000 0.460 21 M N -0.515 119.160 119.600 0.124 0.000 2.175 21 M HA -0.098 4.383 4.480 0.002 0.000 0.264 21 M C 2.090 178.465 176.300 0.125 0.000 1.063 21 M CA 0.812 56.172 55.300 0.101 0.000 1.119 21 M CB -0.292 32.366 32.600 0.096 0.000 1.377 21 M HN -0.016 nan 8.290 nan 0.000 0.415 22 F N 1.830 121.807 119.950 0.045 0.000 2.095 22 F HA -0.216 4.311 4.527 0.001 0.000 0.298 22 F C 2.020 177.832 175.800 0.020 0.000 1.104 22 F CA 1.900 59.924 58.000 0.040 0.000 1.232 22 F CB -0.372 38.668 39.000 0.067 0.000 0.987 22 F HN 0.131 nan 8.300 nan 0.000 0.475 23 E N -0.265 119.824 120.200 -0.185 0.000 2.204 23 E HA -0.170 4.181 4.350 0.002 0.000 0.194 23 E C 1.462 177.930 176.600 -0.220 0.000 0.989 23 E CA 0.897 57.105 56.400 -0.320 0.000 0.824 23 E CB -0.261 29.412 29.700 -0.045 0.000 0.756 23 E HN 0.430 nan 8.360 nan 0.000 0.477 24 N N -0.235 118.398 118.700 -0.111 0.000 2.467 24 N HA -0.018 4.723 4.740 0.002 0.000 0.184 24 N C 1.012 176.467 175.510 -0.092 0.000 1.106 24 N CA 0.963 53.967 53.050 -0.077 0.000 0.892 24 N CB 0.867 39.339 38.487 -0.025 0.000 0.969 24 N HN 0.293 nan 8.380 nan 0.000 0.454 25 G N 0.684 109.402 108.800 -0.136 0.000 2.159 25 G HA2 -0.331 3.631 3.960 0.002 0.000 0.256 25 G HA3 -0.331 3.631 3.960 0.002 0.000 0.256 25 G C 0.842 175.717 174.900 -0.043 0.000 0.977 25 G CA 0.419 45.453 45.100 -0.110 0.000 0.652 25 G HN 0.409 nan 8.290 nan 0.000 0.531 26 Q N -1.315 118.475 119.800 -0.016 0.000 2.245 26 Q HA 0.251 4.592 4.340 0.002 0.000 0.201 26 Q C 0.850 176.872 176.000 0.035 0.000 0.955 26 Q CA 0.596 56.406 55.803 0.012 0.000 0.870 26 Q CB 0.195 28.946 28.738 0.022 0.000 0.945 26 Q HN 0.468 nan 8.270 nan 0.000 0.461 27 L N -0.863 120.399 121.223 0.064 0.000 2.334 27 L HA 0.532 4.873 4.340 0.002 0.000 0.270 27 L C 0.471 177.406 176.870 0.107 0.000 1.018 27 L CA -0.261 54.637 54.840 0.098 0.000 0.811 27 L CB 1.457 43.612 42.059 0.160 0.000 1.271 27 L HN -0.043 nan 8.230 nan 0.000 0.443 28 G N -0.554 108.308 108.800 0.103 0.000 2.820 28 G HA2 0.436 4.397 3.960 0.002 0.000 0.291 28 G HA3 0.436 4.397 3.960 0.002 0.000 0.291 28 G C -1.985 173.020 174.900 0.176 0.000 1.323 28 G CA -0.217 44.954 45.100 0.118 0.000 1.055 28 G HN 0.380 nan 8.290 nan 0.000 0.520 29 Y N 0.819 121.145 120.300 0.043 0.000 2.393 29 Y HA 0.532 5.083 4.550 0.002 0.000 0.341 29 Y C -1.697 174.218 175.900 0.024 0.000 0.988 29 Y CA -2.432 55.689 58.100 0.036 0.000 1.078 29 Y CB 3.032 41.514 38.460 0.037 0.000 1.203 29 Y HN 0.298 nan 8.280 nan 0.000 0.453 30 P HA -0.014 nan 4.420 nan 0.000 0.257 30 P C 0.697 177.783 177.300 -0.355 0.000 1.281 30 P CA 0.543 63.085 63.100 -0.929 0.000 0.826 30 P CB 0.241 31.457 31.700 -0.806 0.000 1.237 31 E N 0.752 120.862 120.200 -0.150 0.000 2.086 31 E HA -0.203 4.148 4.350 0.002 0.000 0.200 31 E C 1.740 178.319 176.600 -0.034 0.000 1.012 31 E CA 1.463 57.826 56.400 -0.062 0.000 0.812 31 E CB -0.466 29.231 29.700 -0.004 0.000 0.743 31 E HN 0.021 nan 8.360 nan 0.000 0.453 32 V N 0.879 120.801 119.914 0.014 0.000 2.295 32 V HA -0.244 3.877 4.120 0.002 0.000 0.246 32 V C 2.485 178.560 176.094 -0.032 0.000 1.049 32 V CA 2.917 65.236 62.300 0.031 0.000 1.024 32 V CB -0.709 31.168 31.823 0.091 0.000 0.648 32 V HN 0.706 nan 8.190 nan 0.000 0.447 33 T N -1.899 112.622 114.554 -0.055 0.000 2.942 33 T HA -0.047 4.304 4.350 0.002 0.000 0.265 33 T C 1.907 176.561 174.700 -0.075 0.000 1.062 33 T CA 1.546 63.608 62.100 -0.063 0.000 1.139 33 T CB -0.455 68.397 68.868 -0.028 0.000 0.883 33 T HN 0.447 nan 8.240 nan 0.000 0.468 34 L N 0.445 121.608 121.223 -0.100 0.000 2.046 34 L HA -0.017 4.324 4.340 0.002 0.000 0.208 34 L C 2.985 179.826 176.870 -0.049 0.000 1.077 34 L CA 1.452 56.245 54.840 -0.078 0.000 0.747 34 L CB -0.447 41.558 42.059 -0.089 0.000 0.896 34 L HN 0.215 nan 8.230 nan 0.000 0.432 35 K N 0.078 120.456 120.400 -0.037 0.000 2.057 35 K HA -0.126 4.195 4.320 0.002 0.000 0.206 35 K C 2.124 178.715 176.600 -0.014 0.000 1.050 35 K CA 1.127 57.404 56.287 -0.018 0.000 0.935 35 K CB -0.211 32.289 32.500 0.000 0.000 0.715 35 K HN 0.217 nan 8.250 nan 0.000 0.439 36 L N 0.625 121.837 121.223 -0.019 0.000 2.046 36 L HA -0.197 4.144 4.340 0.002 0.000 0.208 36 L C 2.593 179.454 176.870 -0.016 0.000 1.077 36 L CA 1.133 55.965 54.840 -0.014 0.000 0.747 36 L CB -0.598 41.444 42.059 -0.029 0.000 0.896 36 L HN 0.216 nan 8.230 nan 0.000 0.432 37 A N 0.293 123.097 122.820 -0.026 0.000 1.940 37 A HA -0.147 4.174 4.320 0.002 0.000 0.219 37 A C 2.401 179.967 177.584 -0.031 0.000 1.176 37 A CA 1.750 53.774 52.037 -0.021 0.000 0.631 37 A CB -1.225 17.759 19.000 -0.028 0.000 0.814 37 A HN 0.459 nan 8.150 nan 0.000 0.446 38 G N -0.477 108.300 108.800 -0.039 0.000 2.418 38 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 38 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 38 G C 1.408 176.254 174.900 -0.091 0.000 1.158 38 G CA 1.011 46.076 45.100 -0.057 0.000 0.771 38 G HN 0.484 nan 8.290 nan 0.000 0.545 39 E N 0.416 120.582 120.200 -0.057 0.000 2.072 39 E HA -0.105 4.246 4.350 0.002 0.000 0.191 39 E C 2.248 178.793 176.600 -0.092 0.000 0.985 39 E CA 0.932 57.290 56.400 -0.070 0.000 0.801 39 E CB -0.418 29.298 29.700 0.026 0.000 0.750 39 E HN 0.692 nan 8.360 nan 0.000 0.452 40 E N 0.721 120.900 120.200 -0.036 0.000 2.097 40 E HA -0.210 4.141 4.350 0.002 0.000 0.196 40 E C 1.954 178.520 176.600 -0.055 0.000 1.000 40 E CA 1.249 57.643 56.400 -0.011 0.000 0.804 40 E CB -0.020 29.700 29.700 0.033 0.000 0.740 40 E HN 0.181 nan 8.360 nan 0.000 0.454 41 A N 1.084 123.855 122.820 -0.082 0.000 1.898 41 A HA -0.201 4.120 4.320 0.002 0.000 0.216 41 A C 1.936 179.411 177.584 -0.182 0.000 1.181 41 A CA 1.524 53.502 52.037 -0.098 0.000 0.620 41 A CB -0.569 18.382 19.000 -0.082 0.000 0.819 41 A HN 0.269 nan 8.150 nan 0.000 0.442 42 N N 0.640 119.139 118.700 -0.335 0.000 2.069 42 N HA -0.139 4.602 4.740 0.002 0.000 0.191 42 N C 1.933 177.092 175.510 -0.584 0.000 1.031 42 N CA 1.684 54.324 53.050 -0.683 0.000 0.852 42 N CB -0.657 36.994 38.487 -1.394 0.000 1.018 42 N HN 0.462 nan 8.380 nan 0.000 0.423 43 A N 1.490 124.105 122.820 -0.341 0.000 1.883 43 A HA -0.183 4.139 4.320 0.002 0.000 0.217 43 A C 2.276 179.869 177.584 0.017 0.000 1.186 43 A CA 1.613 53.661 52.037 0.019 0.000 0.624 43 A CB -0.613 18.439 19.000 0.086 0.000 0.822 43 A HN 0.303 nan 8.150 nan 0.000 0.444 44 R N -0.433 120.051 120.500 -0.028 0.000 2.083 44 R HA -0.164 4.177 4.340 0.002 0.000 0.237 44 R C 2.389 178.682 176.300 -0.010 0.000 1.137 44 R CA 1.799 57.891 56.100 -0.014 0.000 0.951 44 R CB -0.313 29.972 30.300 -0.025 0.000 0.851 44 R HN 0.526 nan 8.270 nan 0.000 0.434 45 R N -0.362 120.117 120.500 -0.036 0.000 2.096 45 R HA -0.088 4.253 4.340 0.002 0.000 0.235 45 R C 2.151 178.464 176.300 0.023 0.000 1.127 45 R CA 1.381 57.470 56.100 -0.018 0.000 0.968 45 R CB -0.221 30.052 30.300 -0.045 0.000 0.861 45 R HN 0.300 nan 8.270 nan 0.000 0.440 46 A N -0.157 122.700 122.820 0.061 0.000 2.169 46 A HA 0.167 4.488 4.320 0.002 0.000 0.212 46 A C 1.448 179.081 177.584 0.081 0.000 1.153 46 A CA 0.858 52.965 52.037 0.118 0.000 0.756 46 A CB -0.047 19.116 19.000 0.270 0.000 0.813 46 A HN 0.457 nan 8.150 nan 0.000 0.471 47 G N -0.112 108.724 108.800 0.060 0.000 2.147 47 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 47 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 47 G C -0.401 174.534 174.900 0.059 0.000 1.005 47 G CA 0.207 45.336 45.100 0.047 0.000 0.713 47 G HN 0.473 nan 8.290 nan 0.000 0.515 48 D N 0.574 121.024 120.400 0.084 0.000 2.608 48 D HA 0.198 4.839 4.640 0.002 0.000 0.224 48 D C 1.316 177.670 176.300 0.090 0.000 1.123 48 D CA 0.137 54.193 54.000 0.093 0.000 1.030 48 D CB 0.642 41.522 40.800 0.132 0.000 1.093 48 D HN 0.684 nan 8.370 nan 0.000 0.497 49 E N 1.472 121.715 120.200 0.072 0.000 2.072 49 E HA -0.175 4.176 4.350 0.002 0.000 0.191 49 E C 1.528 178.176 176.600 0.080 0.000 0.985 49 E CA 0.768 57.203 56.400 0.057 0.000 0.801 49 E CB 0.372 30.093 29.700 0.036 0.000 0.750 49 E HN 0.231 nan 8.360 nan 0.000 0.452 50 R N -0.356 120.221 120.500 0.127 0.000 2.115 50 R HA -0.043 4.298 4.340 0.002 0.000 0.226 50 R C 2.403 178.880 176.300 0.295 0.000 1.100 50 R CA 1.531 57.743 56.100 0.188 0.000 0.980 50 R CB -0.235 30.239 30.300 0.291 0.000 0.875 50 R HN 0.177 nan 8.270 nan 0.000 0.445 51 T N 1.282 115.994 114.554 0.263 0.000 2.708 51 T HA -0.178 4.173 4.350 0.002 0.000 0.266 51 T C 1.722 176.518 174.700 0.159 0.000 1.037 51 T CA 1.375 63.605 62.100 0.217 0.000 1.146 51 T CB -0.074 68.873 68.868 0.131 0.000 0.865 51 T HN 0.285 nan 8.240 nan 0.000 0.435 52 K N 1.085 121.556 120.400 0.117 0.000 2.044 52 K HA -0.208 4.113 4.320 0.002 0.000 0.210 52 K C 2.131 178.788 176.600 0.094 0.000 1.049 52 K CA 1.822 58.159 56.287 0.083 0.000 0.927 52 K CB -0.117 32.410 32.500 0.045 0.000 0.713 52 K HN 0.420 nan 8.250 nan 0.000 0.443 53 E N -0.154 120.091 120.200 0.076 0.000 2.106 53 E HA -0.153 4.198 4.350 0.002 0.000 0.192 53 E C 1.992 178.647 176.600 0.091 0.000 0.984 53 E CA 0.919 57.352 56.400 0.055 0.000 0.806 53 E CB -0.098 29.602 29.700 -0.000 0.000 0.750 53 E HN 0.466 nan 8.360 nan 0.000 0.458 54 A N 1.218 124.099 122.820 0.103 0.000 1.902 54 A HA -0.170 4.151 4.320 0.002 0.000 0.217 54 A C 2.175 179.816 177.584 0.095 0.000 1.181 54 A CA 1.088 53.185 52.037 0.101 0.000 0.623 54 A CB -0.571 18.570 19.000 0.235 0.000 0.818 54 A HN 0.131 nan 8.150 nan 0.000 0.443 55 I N -1.367 119.268 120.570 0.108 0.000 2.226 55 I HA -0.266 3.905 4.170 0.002 0.000 0.245 55 I C 2.580 178.743 176.117 0.077 0.000 1.100 55 I CA 1.556 62.901 61.300 0.075 0.000 1.374 55 I CB -0.573 37.468 38.000 0.070 0.000 1.057 55 I HN 0.509 nan 8.210 nan 0.000 0.413 56 H N 1.494 120.574 119.070 0.016 0.000 2.352 56 H HA -0.190 4.367 4.556 0.002 0.000 0.299 56 H C 2.228 177.563 175.328 0.012 0.000 1.097 56 H CA 1.919 57.973 56.048 0.010 0.000 1.311 56 H CB 0.230 29.996 29.762 0.007 0.000 1.377 56 H HN 0.355 nan 8.280 nan 0.000 0.504 57 A N 1.004 123.893 122.820 0.115 0.000 1.902 57 A HA -0.113 4.208 4.320 0.002 0.000 0.217 57 A C 2.756 180.353 177.584 0.020 0.000 1.181 57 A CA 1.433 53.508 52.037 0.062 0.000 0.623 57 A CB -0.733 18.303 19.000 0.060 0.000 0.818 57 A HN 0.437 nan 8.150 nan 0.000 0.443 58 I N -0.564 120.022 120.570 0.027 0.000 2.252 58 I HA -0.198 3.973 4.170 0.002 0.000 0.245 58 I C 2.343 178.452 176.117 -0.013 0.000 1.102 58 I CA 0.984 62.316 61.300 0.053 0.000 1.385 58 I CB -0.324 37.706 38.000 0.049 0.000 1.064 58 I HN 0.146 nan 8.210 nan 0.000 0.414 59 V N 2.079 121.954 119.914 -0.066 0.000 2.287 59 V HA -0.313 3.808 4.120 0.002 0.000 0.248 59 V C 2.673 178.706 176.094 -0.102 0.000 1.053 59 V CA 2.169 64.409 62.300 -0.100 0.000 1.027 59 V CB -0.894 30.849 31.823 -0.132 0.000 0.646 59 V HN 0.528 nan 8.190 nan 0.000 0.447 60 K N 0.300 120.613 120.400 -0.146 0.000 2.097 60 K HA -0.155 4.166 4.320 0.002 0.000 0.206 60 K C 1.973 178.548 176.600 -0.041 0.000 1.049 60 K CA 1.965 58.190 56.287 -0.104 0.000 0.933 60 K CB -0.488 31.940 32.500 -0.120 0.000 0.717 60 K HN 0.422 nan 8.250 nan 0.000 0.442 61 M N 0.572 120.161 119.600 -0.019 0.000 2.117 61 M HA -0.073 4.409 4.480 0.002 0.000 0.262 61 M C 2.391 178.675 176.300 -0.028 0.000 1.065 61 M CA 1.569 56.870 55.300 0.002 0.000 1.114 61 M CB -0.249 32.383 32.600 0.053 0.000 1.361 61 M HN 0.049 nan 8.290 nan 0.000 0.408 62 I N -1.077 119.457 120.570 -0.060 0.000 2.202 62 I HA -0.265 3.906 4.170 0.002 0.000 0.242 62 I C 2.698 178.771 176.117 -0.073 0.000 1.091 62 I CA 1.036 62.275 61.300 -0.100 0.000 1.368 62 I CB -0.500 37.371 38.000 -0.215 0.000 1.058 62 I HN 0.275 nan 8.210 nan 0.000 0.410 63 S N 0.669 116.362 115.700 -0.012 0.000 2.359 63 S HA -0.236 4.235 4.470 0.002 0.000 0.224 63 S C 1.682 176.261 174.600 -0.035 0.000 1.035 63 S CA 1.979 60.193 58.200 0.023 0.000 1.018 63 S CB -0.291 62.945 63.200 0.061 0.000 0.876 63 S HN 0.378 nan 8.310 nan 0.000 0.448 64 D N 1.098 121.484 120.400 -0.024 0.000 2.117 64 D HA 0.022 4.664 4.640 0.002 0.000 0.197 64 D C 2.122 178.411 176.300 -0.018 0.000 0.987 64 D CA 1.275 55.266 54.000 -0.016 0.000 0.829 64 D CB -0.588 40.208 40.800 -0.007 0.000 0.961 64 D HN 0.474 nan 8.370 nan 0.000 0.460 65 A N 0.336 123.142 122.820 -0.024 0.000 2.015 65 A HA -0.081 4.240 4.320 0.002 0.000 0.219 65 A C 1.993 179.593 177.584 0.027 0.000 1.163 65 A CA 0.902 52.942 52.037 0.006 0.000 0.646 65 A CB -0.256 18.743 19.000 -0.000 0.000 0.806 65 A HN 0.083 nan 8.150 nan 0.000 0.448 66 M N -0.334 119.208 119.600 -0.097 0.000 2.558 66 M HA 0.034 4.515 4.480 0.002 0.000 0.255 66 M C 1.536 177.818 176.300 -0.030 0.000 1.113 66 M CA 0.731 55.931 55.300 -0.167 0.000 1.097 66 M CB -0.778 31.357 32.600 -0.776 0.000 1.426 66 M HN 0.411 nan 8.290 nan 0.000 0.488 67 K N 0.559 120.944 120.400 -0.025 0.000 2.020 67 K HA -0.168 4.153 4.320 0.002 0.000 0.212 67 K C -0.670 175.906 176.600 -0.040 0.000 1.050 67 K CA 1.444 57.720 56.287 -0.017 0.000 0.929 67 K CB -1.521 30.969 32.500 -0.016 0.000 0.714 67 K HN 0.236 nan 8.250 nan 0.000 0.443 68 P HA -0.140 nan 4.420 nan 0.000 0.223 68 P C 0.336 177.387 177.300 -0.415 0.000 1.144 68 P CA 1.239 64.166 63.100 -0.288 0.000 0.783 68 P CB -0.034 31.399 31.700 -0.444 0.000 0.771 69 Y N -1.568 118.697 120.300 -0.058 0.000 2.485 69 Y HA 0.221 4.772 4.550 0.002 0.000 0.260 69 Y C 1.458 177.343 175.900 -0.025 0.000 1.173 69 Y CA -0.458 57.614 58.100 -0.047 0.000 1.252 69 Y CB -0.230 38.188 38.460 -0.069 0.000 1.123 69 Y HN -0.195 nan 8.280 nan 0.000 0.524 79 Q N 2.751 122.600 119.800 0.083 0.000 2.426 79 Q HA 0.589 4.930 4.340 0.002 0.000 0.278 79 Q C -3.137 172.906 176.000 0.071 0.000 1.007 79 Q CA -2.149 53.698 55.803 0.074 0.000 0.850 79 Q CB 1.984 30.773 28.738 0.086 0.000 1.427 79 Q HN 0.432 nan 8.270 nan 0.000 0.391 80 P HA 0.090 nan 4.420 nan 0.000 0.269 80 P C -0.111 177.185 177.300 -0.007 0.000 1.215 80 P CA -0.158 62.952 63.100 0.016 0.000 0.780 80 P CB 0.615 32.309 31.700 -0.011 0.000 0.898 81 I N 2.701 123.261 120.570 -0.017 0.000 2.471 81 I HA 0.126 4.297 4.170 0.002 0.000 0.286 81 I C -1.850 174.161 176.117 -0.178 0.000 1.079 81 I CA -2.045 59.211 61.300 -0.073 0.000 1.398 81 I CB -0.379 37.604 38.000 -0.028 0.000 1.403 81 I HN 0.168 nan 8.210 nan 0.000 0.530 82 P HA 0.086 nan 4.420 nan 0.000 0.268 82 P C 1.155 178.306 177.300 -0.250 0.000 1.205 82 P CA -0.063 62.843 63.100 -0.323 0.000 0.771 82 P CB 0.677 31.986 31.700 -0.652 0.000 0.858 83 G N 2.240 110.937 108.800 -0.172 0.000 2.469 83 G HA2 -0.307 3.654 3.960 0.002 0.000 0.220 83 G HA3 -0.307 3.654 3.960 0.002 0.000 0.220 83 G C 1.357 176.177 174.900 -0.133 0.000 1.136 83 G CA 0.392 45.404 45.100 -0.145 0.000 0.759 83 G HN 0.558 nan 8.290 nan 0.000 0.562 84 E N 0.531 120.665 120.200 -0.109 0.000 2.118 84 E HA -0.114 4.237 4.350 0.002 0.000 0.195 84 E C 2.709 179.264 176.600 -0.076 0.000 0.992 84 E CA 1.163 57.528 56.400 -0.059 0.000 0.804 84 E CB -0.278 29.435 29.700 0.020 0.000 0.741 84 E HN 0.298 nan 8.360 nan 0.000 0.458 85 V N 1.280 121.104 119.914 -0.150 0.000 2.358 85 V HA -0.232 3.889 4.120 0.002 0.000 0.246 85 V C 2.581 178.617 176.094 -0.097 0.000 1.047 85 V CA 1.471 63.702 62.300 -0.115 0.000 1.035 85 V CB -0.405 31.304 31.823 -0.190 0.000 0.658 85 V HN 0.243 nan 8.190 nan 0.000 0.452 86 I N 0.592 121.044 120.570 -0.197 0.000 2.163 86 I HA -0.277 3.894 4.170 0.002 0.000 0.243 86 I C 2.689 178.688 176.117 -0.197 0.000 1.085 86 I CA 1.628 62.741 61.300 -0.313 0.000 1.347 86 I CB -0.655 37.083 38.000 -0.437 0.000 1.044 86 I HN 0.301 nan 8.210 nan 0.000 0.408 87 A N 0.154 122.891 122.820 -0.138 0.000 1.877 87 A HA -0.296 4.025 4.320 0.002 0.000 0.216 87 A C 2.344 179.887 177.584 -0.067 0.000 1.186 87 A CA 2.004 53.988 52.037 -0.089 0.000 0.620 87 A CB -0.789 18.173 19.000 -0.063 0.000 0.822 87 A HN 0.535 nan 8.150 nan 0.000 0.443 88 Q N -0.235 119.532 119.800 -0.054 0.000 2.020 88 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 88 Q C 2.009 177.977 176.000 -0.053 0.000 0.982 88 Q CA 2.221 58.004 55.803 -0.032 0.000 0.838 88 Q CB -0.248 28.484 28.738 -0.009 0.000 0.899 88 Q HN 0.388 nan 8.270 nan 0.000 0.423 89 V N 1.091 120.951 119.914 -0.089 0.000 2.295 89 V HA -0.270 3.851 4.120 0.002 0.000 0.246 89 V C 2.621 178.499 176.094 -0.359 0.000 1.049 89 V CA 2.252 64.433 62.300 -0.199 0.000 1.024 89 V CB -1.232 30.492 31.823 -0.165 0.000 0.648 89 V HN 0.712 nan 8.190 nan 0.000 0.447 90 T N -1.102 113.271 114.554 -0.303 0.000 2.962 90 T HA -0.140 4.211 4.350 0.002 0.000 0.270 90 T C 1.759 176.474 174.700 0.026 0.000 1.088 90 T CA 1.488 63.489 62.100 -0.164 0.000 1.127 90 T CB -0.457 68.370 68.868 -0.069 0.000 0.883 90 T HN 0.611 nan 8.240 nan 0.000 0.493 91 S N 0.756 116.453 115.700 -0.005 0.000 2.558 91 S HA 0.103 4.574 4.470 0.002 0.000 0.217 91 S C 0.847 175.480 174.600 0.055 0.000 0.975 91 S CA -0.497 57.722 58.200 0.031 0.000 0.912 91 S CB -0.646 62.560 63.200 0.009 0.000 0.776 91 S HN 0.467 nan 8.310 nan 0.000 0.526 92 N N 3.280 122.020 118.700 0.067 0.000 2.420 92 N HA 0.230 4.971 4.740 0.002 0.000 0.262 92 N C -2.082 173.510 175.510 0.137 0.000 1.144 92 N CA -1.866 51.239 53.050 0.091 0.000 0.952 92 N CB 1.383 39.924 38.487 0.091 0.000 1.081 92 N HN 0.012 nan 8.380 nan 0.000 0.480 93 P HA -0.124 nan 4.420 nan 0.000 0.218 93 P C 0.922 178.275 177.300 0.088 0.000 1.148 93 P CA 1.025 64.177 63.100 0.086 0.000 0.822 93 P CB 0.356 32.088 31.700 0.054 0.000 0.784 94 E N -1.478 118.775 120.200 0.089 0.000 2.106 94 E HA -0.225 4.126 4.350 0.002 0.000 0.192 94 E C 1.898 178.559 176.600 0.100 0.000 0.984 94 E CA 0.735 57.178 56.400 0.072 0.000 0.806 94 E CB -0.442 29.294 29.700 0.060 0.000 0.750 94 E HN 0.214 nan 8.360 nan 0.000 0.458 95 Y N 1.397 121.716 120.300 0.032 0.000 2.163 95 Y HA -0.213 4.338 4.550 0.002 0.000 0.288 95 Y C 2.190 178.124 175.900 0.056 0.000 1.136 95 Y CA 2.084 60.210 58.100 0.044 0.000 1.147 95 Y CB -0.127 38.367 38.460 0.056 0.000 0.987 95 Y HN 0.049 nan 8.280 nan 0.000 0.509 96 Q N 0.018 119.918 119.800 0.166 0.000 2.096 96 Q HA -0.282 4.059 4.340 0.002 0.000 0.204 96 Q C 2.289 178.277 176.000 -0.020 0.000 0.982 96 Q CA 2.172 58.014 55.803 0.065 0.000 0.850 96 Q CB -0.264 28.548 28.738 0.123 0.000 0.901 96 Q HN 0.646 nan 8.270 nan 0.000 0.422 97 Q N -0.075 119.729 119.800 0.006 0.000 2.084 97 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 97 Q C 2.169 178.174 176.000 0.008 0.000 0.978 97 Q CA 1.305 57.114 55.803 0.010 0.000 0.844 97 Q CB -0.202 28.538 28.738 0.004 0.000 0.898 97 Q HN 0.404 nan 8.270 nan 0.000 0.426 98 A N 1.401 124.195 122.820 -0.043 0.000 1.898 98 A HA -0.218 4.103 4.320 0.002 0.000 0.216 98 A C 2.001 179.571 177.584 -0.024 0.000 1.181 98 A CA 1.613 53.639 52.037 -0.019 0.000 0.620 98 A CB -0.407 18.558 19.000 -0.058 0.000 0.819 98 A HN 0.214 nan 8.150 nan 0.000 0.442 99 K N -0.292 119.981 120.400 -0.212 0.000 2.057 99 K HA -0.066 4.255 4.320 0.002 0.000 0.207 99 K C 2.136 178.700 176.600 -0.061 0.000 1.049 99 K CA 1.202 57.364 56.287 -0.208 0.000 0.931 99 K CB -0.332 31.924 32.500 -0.406 0.000 0.714 99 K HN 0.346 nan 8.250 nan 0.000 0.440 100 A N 0.690 123.497 122.820 -0.022 0.000 1.933 100 A HA -0.168 4.153 4.320 0.002 0.000 0.218 100 A C 1.980 179.600 177.584 0.060 0.000 1.175 100 A CA 1.339 53.389 52.037 0.022 0.000 0.628 100 A CB -0.797 18.226 19.000 0.038 0.000 0.814 100 A HN 0.535 nan 8.150 nan 0.000 0.444 101 F N 0.540 120.462 119.950 -0.047 0.000 2.134 101 F HA -0.117 4.411 4.527 0.001 0.000 0.299 101 F C 1.847 177.630 175.800 -0.028 0.000 1.097 101 F CA 1.695 59.676 58.000 -0.031 0.000 1.264 101 F CB -0.288 38.695 39.000 -0.029 0.000 1.001 101 F HN 0.136 nan 8.300 nan 0.000 0.479 102 L N -0.205 120.989 121.223 -0.049 0.000 2.141 102 L HA -0.129 4.212 4.340 0.002 0.000 0.209 102 L C 2.655 179.437 176.870 -0.147 0.000 1.094 102 L CA 1.065 55.823 54.840 -0.137 0.000 0.763 102 L CB -1.008 41.042 42.059 -0.015 0.000 0.908 102 L HN 0.237 nan 8.230 nan 0.000 0.437 103 A N -0.369 122.394 122.820 -0.095 0.000 2.119 103 A HA -0.029 4.292 4.320 0.002 0.000 0.216 103 A C 1.434 178.961 177.584 -0.094 0.000 1.152 103 A CA 0.611 52.604 52.037 -0.073 0.000 0.708 103 A CB -0.454 18.524 19.000 -0.037 0.000 0.805 103 A HN 0.444 nan 8.150 nan 0.000 0.460 104 S N -0.075 115.545 115.700 -0.134 0.000 2.562 104 S HA 0.240 4.711 4.470 0.002 0.000 0.281 104 S C -1.552 172.970 174.600 -0.130 0.000 1.333 104 S CA -0.674 57.455 58.200 -0.119 0.000 1.052 104 S CB 0.727 63.850 63.200 -0.129 0.000 0.884 104 S HN 0.093 nan 8.310 nan 0.000 0.506 105 P HA -0.164 nan 4.420 nan 0.000 0.216 105 P C 1.703 178.946 177.300 -0.095 0.000 1.157 105 P CA 2.173 65.226 63.100 -0.077 0.000 0.880 105 P CB -0.257 31.413 31.700 -0.050 0.000 0.791 106 A N -1.124 121.639 122.820 -0.096 0.000 1.883 106 A HA -0.223 4.098 4.320 0.002 0.000 0.217 106 A C 2.277 179.775 177.584 -0.143 0.000 1.186 106 A CA 2.668 54.649 52.037 -0.093 0.000 0.624 106 A CB -1.882 17.081 19.000 -0.062 0.000 0.822 106 A HN 0.186 nan 8.150 nan 0.000 0.444 107 T N -0.010 114.391 114.554 -0.256 0.000 2.737 107 T HA -0.152 4.199 4.350 0.002 0.000 0.265 107 T C 2.099 176.673 174.700 -0.210 0.000 1.038 107 T CA 1.624 63.518 62.100 -0.343 0.000 1.144 107 T CB -0.278 68.173 68.868 -0.694 0.000 0.866 107 T HN 0.613 nan 8.240 nan 0.000 0.434 108 Q N 0.359 120.052 119.800 -0.179 0.000 2.084 108 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 108 Q C 2.607 178.540 176.000 -0.112 0.000 0.978 108 Q CA 1.150 56.873 55.803 -0.133 0.000 0.844 108 Q CB -0.501 28.170 28.738 -0.111 0.000 0.898 108 Q HN 0.342 nan 8.270 nan 0.000 0.426 109 V N 1.067 120.923 119.914 -0.096 0.000 2.287 109 V HA -0.299 3.822 4.120 0.002 0.000 0.248 109 V C 2.360 178.411 176.094 -0.072 0.000 1.053 109 V CA 2.104 64.359 62.300 -0.075 0.000 1.027 109 V CB -0.602 31.185 31.823 -0.060 0.000 0.646 109 V HN 0.316 nan 8.190 nan 0.000 0.447 110 R N 0.120 120.576 120.500 -0.073 0.000 2.105 110 R HA -0.186 4.155 4.340 0.002 0.000 0.239 110 R C 2.181 178.448 176.300 -0.055 0.000 1.135 110 R CA 1.890 57.958 56.100 -0.053 0.000 0.967 110 R CB -0.208 30.063 30.300 -0.047 0.000 0.861 110 R HN 0.536 nan 8.270 nan 0.000 0.442 111 N N 0.281 118.932 118.700 -0.082 0.000 2.171 111 N HA -0.087 4.654 4.740 0.002 0.000 0.184 111 N C 1.748 177.172 175.510 -0.144 0.000 1.021 111 N CA 1.227 54.216 53.050 -0.103 0.000 0.854 111 N CB -0.085 38.320 38.487 -0.137 0.000 0.994 111 N HN 0.260 nan 8.380 nan 0.000 0.426 112 I N 1.368 121.858 120.570 -0.134 0.000 2.252 112 I HA -0.176 3.995 4.170 0.002 0.000 0.245 112 I C 1.689 177.755 176.117 -0.084 0.000 1.102 112 I CA 1.034 62.259 61.300 -0.125 0.000 1.385 112 I CB -0.195 37.743 38.000 -0.103 0.000 1.064 112 I HN 0.113 nan 8.210 nan 0.000 0.414 113 E N 0.604 120.766 120.200 -0.063 0.000 2.401 113 E HA -0.080 4.271 4.350 0.002 0.000 0.199 113 E C 0.808 177.390 176.600 -0.030 0.000 1.023 113 E CA 0.477 56.852 56.400 -0.040 0.000 0.859 113 E CB 0.158 29.839 29.700 -0.031 0.000 0.780 113 E HN 0.462 nan 8.360 nan 0.000 0.523 114 R N 0.000 120.479 120.500 -0.035 0.000 2.786 114 R HA 0.000 4.341 4.340 0.002 0.000 0.208 114 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 114 R CB 0.000 30.305 30.300 0.008 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535