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 2uuc_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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 0.454 120.899 120.500 -0.092 0.000 2.739 2 R HA 0.664 5.004 4.340 0.000 0.000 0.271 2 R C -0.742 175.283 176.300 -0.458 0.000 1.010 2 R CA -1.066 54.858 56.100 -0.293 0.000 0.897 2 R CB 3.331 33.380 30.300 -0.418 0.000 1.236 2 R HN 0.642 nan 8.270 nan 0.000 0.466 3 R N 2.002 122.234 120.500 -0.447 0.000 2.221 3 R HA 0.312 4.652 4.340 0.000 0.000 0.327 3 R C -1.040 174.983 176.300 -0.462 0.000 1.033 3 R CA 0.013 55.916 56.100 -0.328 0.000 0.887 3 R CB 0.467 30.676 30.300 -0.151 0.000 1.057 3 R HN 0.486 nan 8.270 nan 0.000 0.455 4 Y N 1.356 121.636 120.300 -0.034 0.000 2.805 4 Y HA 0.407 4.957 4.550 0.000 0.000 0.321 4 Y C -0.340 175.507 175.900 -0.088 0.000 1.203 4 Y CA -0.904 57.171 58.100 -0.041 0.000 1.165 4 Y CB 1.567 39.999 38.460 -0.047 0.000 1.371 4 Y HN 0.453 nan 8.280 nan 0.000 0.564 5 E N 0.428 120.698 120.200 0.117 0.000 2.361 5 E HA 0.387 4.737 4.350 0.000 0.000 0.270 5 E C -1.858 174.707 176.600 -0.059 0.000 0.911 5 E CA -0.384 55.959 56.400 -0.096 0.000 0.818 5 E CB 1.921 31.635 29.700 0.023 0.000 1.332 5 E HN 0.243 nan 8.360 nan 0.000 0.402 6 V N 4.072 123.932 119.914 -0.089 0.000 2.339 6 V HA 0.165 4.285 4.120 0.000 0.000 0.261 6 V C 0.217 176.341 176.094 0.050 0.000 1.058 6 V CA -0.622 61.690 62.300 0.019 0.000 0.897 6 V CB 0.221 32.095 31.823 0.085 0.000 1.052 6 V HN 0.570 nan 8.190 nan 0.000 0.480 7 N N 5.238 123.980 118.700 0.071 0.000 2.499 7 N HA 0.611 5.351 4.740 0.000 0.000 0.281 7 N C -0.724 174.844 175.510 0.096 0.000 1.098 7 N CA -0.194 52.934 53.050 0.130 0.000 0.979 7 N CB 2.287 40.887 38.487 0.189 0.000 1.121 7 N HN 0.514 nan 8.380 nan 0.000 0.466 8 I N 1.635 122.250 120.570 0.075 0.000 2.571 8 I HA 0.202 4.372 4.170 0.000 0.000 0.289 8 I C -0.789 175.273 176.117 -0.091 0.000 1.115 8 I CA -0.840 60.472 61.300 0.022 0.000 1.045 8 I CB 2.265 40.313 38.000 0.079 0.000 1.238 8 I HN -0.002 nan 8.210 nan 0.000 0.424 9 V N 6.846 126.645 119.914 -0.193 0.000 2.370 9 V HA 0.503 4.623 4.120 0.000 0.000 0.283 9 V C 0.052 176.015 176.094 -0.218 0.000 1.023 9 V CA -0.439 61.598 62.300 -0.439 0.000 0.857 9 V CB 1.552 32.993 31.823 -0.638 0.000 0.985 9 V HN 0.481 nan 8.190 nan 0.000 0.443 10 L N 2.795 123.938 121.223 -0.133 0.000 2.332 10 L HA 0.551 4.891 4.340 0.000 0.000 0.269 10 L C 0.671 177.533 176.870 -0.012 0.000 1.016 10 L CA -0.875 53.957 54.840 -0.014 0.000 0.809 10 L CB 1.225 43.343 42.059 0.099 0.000 1.280 10 L HN 0.539 nan 8.230 nan 0.000 0.447 11 N N 3.438 122.127 118.700 -0.019 0.000 2.386 11 N HA -0.033 4.707 4.740 0.000 0.000 0.273 11 N C -1.728 173.766 175.510 -0.027 0.000 1.331 11 N CA -0.695 52.338 53.050 -0.028 0.000 0.891 11 N CB 0.875 39.343 38.487 -0.032 0.000 1.139 11 N HN 0.342 nan 8.380 nan 0.000 0.487 12 P HA -0.025 nan 4.420 nan 0.000 0.251 12 P C -0.666 176.616 177.300 -0.030 0.000 1.251 12 P CA 0.631 63.737 63.100 0.009 0.000 0.763 12 P CB 0.163 31.883 31.700 0.033 0.000 1.067 13 N N 0.236 118.906 118.700 -0.050 0.000 2.553 13 N HA 0.225 4.965 4.740 0.000 0.000 0.298 13 N C -0.279 175.189 175.510 -0.070 0.000 1.596 13 N CA -0.158 52.861 53.050 -0.051 0.000 0.910 13 N CB 0.832 39.300 38.487 -0.031 0.000 1.336 13 N HN 0.219 nan 8.380 nan 0.000 0.497 14 L N 1.053 122.206 121.223 -0.116 0.000 2.309 14 L HA 0.345 4.685 4.340 0.000 0.000 0.282 14 L C 0.104 176.897 176.870 -0.128 0.000 1.036 14 L CA -1.055 53.713 54.840 -0.120 0.000 0.806 14 L CB 1.233 43.202 42.059 -0.150 0.000 1.220 14 L HN 0.129 nan 8.230 nan 0.000 0.429 15 D N 0.802 121.150 120.400 -0.086 0.000 2.344 15 D HA 0.023 4.663 4.640 0.000 0.000 0.244 15 D C 0.732 176.985 176.300 -0.078 0.000 1.134 15 D CA -0.585 53.372 54.000 -0.072 0.000 0.930 15 D CB 0.800 41.573 40.800 -0.045 0.000 1.175 15 D HN 0.379 nan 8.370 nan 0.000 0.437 16 Q N 0.882 120.643 119.800 -0.064 0.000 2.315 16 Q HA -0.247 4.093 4.340 0.000 0.000 0.213 16 Q C 1.528 177.505 176.000 -0.039 0.000 0.994 16 Q CA 2.171 57.944 55.803 -0.051 0.000 0.906 16 Q CB -0.337 28.384 28.738 -0.027 0.000 0.918 16 Q HN 0.573 nan 8.270 nan 0.000 0.427 17 S N -0.640 115.040 115.700 -0.034 0.000 2.362 17 S HA -0.101 4.369 4.470 0.000 0.000 0.221 17 S C 1.787 176.371 174.600 -0.026 0.000 1.032 17 S CA 0.988 59.174 58.200 -0.023 0.000 0.973 17 S CB -0.226 62.963 63.200 -0.018 0.000 0.849 17 S HN 0.465 nan 8.310 nan 0.000 0.465 18 Q N 1.083 120.860 119.800 -0.038 0.000 2.084 18 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 18 Q C 2.257 178.229 176.000 -0.047 0.000 0.978 18 Q CA 1.092 56.871 55.803 -0.040 0.000 0.844 18 Q CB -0.416 28.293 28.738 -0.048 0.000 0.898 18 Q HN 0.423 nan 8.270 nan 0.000 0.426 19 L N 0.322 121.496 121.223 -0.083 0.000 2.043 19 L HA -0.257 4.083 4.340 0.000 0.000 0.212 19 L C 2.244 179.101 176.870 -0.023 0.000 1.075 19 L CA 1.453 56.230 54.840 -0.105 0.000 0.752 19 L CB -0.362 41.576 42.059 -0.202 0.000 0.891 19 L HN 0.266 nan 8.230 nan 0.000 0.432 20 A N -0.369 122.444 122.820 -0.012 0.000 1.873 20 A HA -0.230 4.090 4.320 0.000 0.000 0.215 20 A C 2.123 179.719 177.584 0.021 0.000 1.186 20 A CA 1.729 53.776 52.037 0.017 0.000 0.616 20 A CB -0.803 18.204 19.000 0.012 0.000 0.823 20 A HN 0.458 nan 8.150 nan 0.000 0.442 21 L N -0.166 121.062 121.223 0.009 0.000 1.994 21 L HA -0.154 4.186 4.340 0.000 0.000 0.208 21 L C 2.325 179.206 176.870 0.019 0.000 1.071 21 L CA 2.278 57.124 54.840 0.011 0.000 0.745 21 L CB -0.585 41.475 42.059 0.003 0.000 0.892 21 L HN 0.358 nan 8.230 nan 0.000 0.431 22 E N -0.033 120.177 120.200 0.018 0.000 2.058 22 E HA -0.300 4.050 4.350 0.000 0.000 0.194 22 E C 2.212 178.844 176.600 0.054 0.000 0.997 22 E CA 1.411 57.828 56.400 0.029 0.000 0.801 22 E CB -0.322 29.392 29.700 0.023 0.000 0.746 22 E HN 0.507 nan 8.360 nan 0.000 0.450 23 K N 0.910 121.353 120.400 0.072 0.000 2.280 23 K HA -0.199 4.121 4.320 0.000 0.000 0.202 23 K C 1.941 178.596 176.600 0.091 0.000 1.047 23 K CA 1.579 57.933 56.287 0.113 0.000 0.942 23 K CB 0.141 32.722 32.500 0.135 0.000 0.739 23 K HN 0.065 nan 8.250 nan 0.000 0.457 24 E N 0.366 120.600 120.200 0.057 0.000 2.102 24 E HA -0.096 4.254 4.350 0.000 0.000 0.190 24 E C 1.740 178.354 176.600 0.024 0.000 0.971 24 E CA 0.880 57.303 56.400 0.038 0.000 0.821 24 E CB -0.507 29.210 29.700 0.028 0.000 0.777 24 E HN 0.307 nan 8.360 nan 0.000 0.460 25 I N 1.063 121.648 120.570 0.025 0.000 2.248 25 I HA -0.261 3.909 4.170 0.000 0.000 0.248 25 I C 2.366 178.493 176.117 0.016 0.000 1.107 25 I CA 1.199 62.511 61.300 0.020 0.000 1.373 25 I CB -0.429 37.584 38.000 0.022 0.000 1.055 25 I HN 0.155 nan 8.210 nan 0.000 0.418 26 I N 0.201 120.785 120.570 0.024 0.000 2.179 26 I HA -0.292 3.878 4.170 0.000 0.000 0.242 26 I C 2.725 178.805 176.117 -0.061 0.000 1.088 26 I CA 1.309 62.611 61.300 0.004 0.000 1.357 26 I CB -0.449 37.593 38.000 0.070 0.000 1.051 26 I HN 0.328 nan 8.210 nan 0.000 0.409 27 Q N 0.295 120.067 119.800 -0.047 0.000 2.084 27 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 27 Q C 2.253 178.225 176.000 -0.047 0.000 0.978 27 Q CA 1.386 57.145 55.803 -0.074 0.000 0.844 27 Q CB -0.422 28.299 28.738 -0.028 0.000 0.898 27 Q HN 0.474 nan 8.270 nan 0.000 0.426 28 R N 0.332 120.821 120.500 -0.018 0.000 2.082 28 R HA -0.170 4.170 4.340 0.000 0.000 0.234 28 R C 2.224 178.525 176.300 0.002 0.000 1.136 28 R CA 1.594 57.689 56.100 -0.009 0.000 0.935 28 R CB -0.293 30.007 30.300 0.000 0.000 0.842 28 R HN 0.231 nan 8.270 nan 0.000 0.430 29 A N 1.280 124.116 122.820 0.027 0.000 1.859 29 A HA -0.193 4.127 4.320 0.000 0.000 0.217 29 A C 2.258 179.919 177.584 0.127 0.000 1.198 29 A CA 1.738 53.837 52.037 0.103 0.000 0.629 29 A CB -0.917 18.148 19.000 0.108 0.000 0.830 29 A HN 0.402 nan 8.150 nan 0.000 0.446 30 L N -0.754 120.481 121.223 0.021 0.000 2.103 30 L HA -0.318 4.022 4.340 0.000 0.000 0.215 30 L C 2.639 179.520 176.870 0.018 0.000 1.080 30 L CA 2.063 56.892 54.840 -0.018 0.000 0.764 30 L CB -0.811 41.157 42.059 -0.150 0.000 0.890 30 L HN 0.550 nan 8.230 nan 0.000 0.435 31 E N 0.227 120.426 120.200 -0.002 0.000 2.016 31 E HA -0.164 4.186 4.350 0.000 0.000 0.190 31 E C 1.828 178.411 176.600 -0.027 0.000 0.985 31 E CA 1.208 57.599 56.400 -0.015 0.000 0.802 31 E CB -0.211 29.473 29.700 -0.027 0.000 0.762 31 E HN 0.625 nan 8.360 nan 0.000 0.448 32 N N -0.326 118.338 118.700 -0.060 0.000 2.322 32 N HA -0.208 4.532 4.740 0.000 0.000 0.189 32 N C 1.249 176.545 175.510 -0.357 0.000 1.012 32 N CA 1.062 53.992 53.050 -0.199 0.000 0.880 32 N CB -0.073 38.261 38.487 -0.254 0.000 0.967 32 N HN 0.212 nan 8.380 nan 0.000 0.439 33 Y N -1.373 118.904 120.300 -0.038 0.000 2.524 33 Y HA 0.266 4.816 4.550 0.000 0.000 0.270 33 Y C 1.747 177.631 175.900 -0.027 0.000 1.094 33 Y CA 0.373 58.452 58.100 -0.036 0.000 1.276 33 Y CB 1.093 39.524 38.460 -0.048 0.000 1.130 33 Y HN 0.060 nan 8.280 nan 0.000 0.536 34 G N -0.213 108.641 108.800 0.090 0.000 2.161 34 G HA2 0.030 3.990 3.960 0.000 0.000 0.140 34 G HA3 0.030 3.990 3.960 0.000 0.000 0.140 34 G C 0.012 174.942 174.900 0.050 0.000 1.040 34 G CA -0.382 44.750 45.100 0.054 0.000 0.735 34 G HN 0.458 nan 8.290 nan 0.000 0.496 35 A N -0.039 122.805 122.820 0.040 0.000 2.313 35 A HA 0.870 5.190 4.320 0.000 0.000 0.261 35 A C 0.651 178.230 177.584 -0.008 0.000 1.090 35 A CA 0.131 52.175 52.037 0.011 0.000 0.807 35 A CB 0.642 19.623 19.000 -0.033 0.000 1.055 35 A HN 0.698 nan 8.150 nan 0.000 0.492 36 R N 1.051 121.542 120.500 -0.016 0.000 2.810 36 R HA 0.375 4.715 4.340 0.000 0.000 0.280 36 R C -1.754 174.530 176.300 -0.026 0.000 1.517 36 R CA -0.385 55.705 56.100 -0.017 0.000 1.063 36 R CB 1.204 31.503 30.300 -0.002 0.000 1.275 36 R HN 0.562 nan 8.270 nan 0.000 0.464 37 V N 4.503 124.391 119.914 -0.043 0.000 2.458 37 V HA -0.024 4.096 4.120 0.000 0.000 0.287 37 V C 1.137 177.237 176.094 0.010 0.000 1.009 37 V CA 0.673 62.954 62.300 -0.032 0.000 1.091 37 V CB 1.003 32.807 31.823 -0.032 0.000 0.960 37 V HN 0.827 nan 8.190 nan 0.000 0.476 38 E N 3.662 123.872 120.200 0.016 0.000 2.276 38 E HA 0.092 4.442 4.350 0.000 0.000 0.193 38 E C 0.440 177.086 176.600 0.078 0.000 0.983 38 E CA 0.449 56.872 56.400 0.038 0.000 0.861 38 E CB 0.412 30.131 29.700 0.032 0.000 0.817 38 E HN 0.867 nan 8.360 nan 0.000 0.485 39 K N -1.150 119.310 120.400 0.100 0.000 2.625 39 K HA 0.519 4.839 4.320 0.000 0.000 0.284 39 K C -1.595 175.147 176.600 0.236 0.000 0.984 39 K CA -0.803 55.593 56.287 0.181 0.000 0.865 39 K CB 1.981 34.631 32.500 0.250 0.000 1.468 39 K HN -0.083 nan 8.250 nan 0.000 0.407 40 V N 0.253 120.342 119.914 0.292 0.000 3.007 40 V HA 0.512 4.632 4.120 0.000 0.000 0.311 40 V C -1.630 174.640 176.094 0.294 0.000 1.120 40 V CA -0.302 62.176 62.300 0.296 0.000 0.980 40 V CB 2.193 34.170 31.823 0.256 0.000 1.033 40 V HN 0.915 nan 8.190 nan 0.000 0.429 41 E N 3.473 123.838 120.200 0.274 0.000 3.132 41 E HA 0.204 4.554 4.350 0.000 0.000 0.241 41 E C -0.830 175.773 176.600 0.006 0.000 1.196 41 E CA -0.085 56.381 56.400 0.110 0.000 0.869 41 E CB 1.217 30.908 29.700 -0.014 0.000 1.387 41 E HN 0.749 nan 8.360 nan 0.000 0.393 42 E N 3.789 123.975 120.200 -0.024 0.000 1.896 42 E HA -0.031 4.319 4.350 0.000 0.000 0.276 42 E C 0.971 177.496 176.600 -0.125 0.000 1.171 42 E CA -0.140 56.205 56.400 -0.091 0.000 1.118 42 E CB 0.146 29.834 29.700 -0.020 0.000 1.077 42 E HN 0.423 nan 8.360 nan 0.000 0.452 43 L N 2.570 123.710 121.223 -0.138 0.000 2.450 43 L HA -0.052 4.288 4.340 0.000 0.000 0.224 43 L C 1.283 178.051 176.870 -0.170 0.000 1.149 43 L CA 1.924 56.681 54.840 -0.138 0.000 0.816 43 L CB -1.696 40.272 42.059 -0.150 0.000 0.932 43 L HN 0.823 nan 8.230 nan 0.000 0.449 44 G N -0.156 108.418 108.800 -0.377 0.000 2.498 44 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 44 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 44 G C -0.266 174.421 174.900 -0.356 0.000 1.170 44 G CA 0.070 44.811 45.100 -0.598 0.000 0.944 44 G HN 0.324 nan 8.290 nan 0.000 0.567 45 L N -0.883 120.385 121.223 0.075 0.000 2.334 45 L HA 1.013 5.353 4.340 0.000 0.000 0.272 45 L C 0.265 177.228 176.870 0.155 0.000 1.020 45 L CA -0.779 54.195 54.840 0.224 0.000 0.812 45 L CB 1.749 43.995 42.059 0.311 0.000 1.264 45 L HN 1.132 nan 8.230 nan 0.000 0.439 46 R N 0.512 121.135 120.500 0.204 0.000 2.781 46 R HA 0.583 4.923 4.340 0.000 0.000 0.269 46 R C -1.078 175.288 176.300 0.111 0.000 1.025 46 R CA -0.989 55.163 56.100 0.087 0.000 0.914 46 R CB 1.557 31.819 30.300 -0.063 0.000 1.236 46 R HN 0.758 nan 8.270 nan 0.000 0.465 47 R N 2.935 123.460 120.500 0.043 0.000 2.248 47 R HA 0.246 4.586 4.340 0.000 0.000 0.328 47 R C 0.023 176.338 176.300 0.025 0.000 1.067 47 R CA -0.279 55.841 56.100 0.034 0.000 0.924 47 R CB -0.577 29.731 30.300 0.013 0.000 1.013 47 R HN 0.443 nan 8.270 nan 0.000 0.454 48 L N 1.546 122.783 121.223 0.024 0.000 2.482 48 L HA 0.050 4.390 4.340 0.000 0.000 0.273 48 L C 1.606 178.442 176.870 -0.055 0.000 1.228 48 L CA 0.009 54.825 54.840 -0.041 0.000 0.827 48 L CB 0.398 42.370 42.059 -0.145 0.000 1.099 48 L HN 0.680 nan 8.230 nan 0.000 0.494 49 A N 2.256 125.035 122.820 -0.067 0.000 2.119 49 A HA 0.022 4.342 4.320 0.000 0.000 0.216 49 A C 0.183 177.867 177.584 0.166 0.000 1.152 49 A CA 0.878 52.954 52.037 0.066 0.000 0.708 49 A CB -0.247 18.845 19.000 0.153 0.000 0.805 49 A HN 0.701 nan 8.150 nan 0.000 0.460 50 Y N -3.563 116.762 120.300 0.042 0.000 2.581 50 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 50 Y C -3.248 172.674 175.900 0.037 0.000 1.108 50 Y CA -3.600 54.520 58.100 0.033 0.000 1.033 50 Y CB 0.551 39.028 38.460 0.028 0.000 1.318 50 Y HN -0.134 nan 8.280 nan 0.000 0.459 51 P HA 0.229 nan 4.420 nan 0.000 0.266 51 P C -0.644 176.698 177.300 0.071 0.000 1.215 51 P CA 0.592 63.724 63.100 0.054 0.000 0.763 51 P CB 1.128 32.874 31.700 0.077 0.000 0.806 52 I N 2.569 123.112 120.570 -0.044 0.000 2.378 52 I HA 0.343 4.513 4.170 0.000 0.000 0.291 52 I C 0.747 176.863 176.117 -0.002 0.000 0.992 52 I CA -0.777 60.515 61.300 -0.013 0.000 1.154 52 I CB 1.449 39.380 38.000 -0.115 0.000 1.315 52 I HN 0.490 nan 8.210 nan 0.000 0.448 53 A N 5.876 128.712 122.820 0.027 0.000 2.822 53 A HA -0.231 4.089 4.320 0.000 0.000 0.287 53 A C 1.049 178.640 177.584 0.011 0.000 1.479 53 A CA 1.024 53.069 52.037 0.014 0.000 0.779 53 A CB -1.394 17.604 19.000 -0.004 0.000 1.022 53 A HN 0.829 nan 8.150 nan 0.000 0.532 54 K N -1.985 118.429 120.400 0.023 0.000 3.446 54 K HA -0.171 4.149 4.320 0.000 0.000 0.312 54 K C -0.469 176.138 176.600 0.012 0.000 1.329 54 K CA 1.655 57.955 56.287 0.021 0.000 0.935 54 K CB -2.105 30.404 32.500 0.015 0.000 1.281 54 K HN 0.884 nan 8.250 nan 0.000 0.457 55 D N 0.398 120.799 120.400 0.003 0.000 2.350 55 D HA 0.222 4.862 4.640 0.000 0.000 0.245 55 D C -1.590 174.705 176.300 -0.008 0.000 1.036 55 D CA -1.451 52.547 54.000 -0.003 0.000 0.848 55 D CB 1.977 42.771 40.800 -0.010 0.000 1.307 55 D HN -0.164 nan 8.370 nan 0.000 0.469 56 P HA 0.020 nan 4.420 nan 0.000 0.249 56 P C -0.170 177.132 177.300 0.003 0.000 1.229 56 P CA 0.500 63.602 63.100 0.002 0.000 0.788 56 P CB 1.176 32.883 31.700 0.013 0.000 1.072 57 Q N -1.114 118.691 119.800 0.008 0.000 2.553 57 Q HA 0.690 5.030 4.340 0.000 0.000 0.293 57 Q C -0.666 175.346 176.000 0.021 0.000 1.038 57 Q CA -0.933 54.893 55.803 0.039 0.000 0.777 57 Q CB 2.584 31.357 28.738 0.058 0.000 1.487 57 Q HN -0.023 nan 8.270 nan 0.000 0.426 58 G N 0.103 108.939 108.800 0.060 0.000 2.733 58 G HA2 0.418 4.378 3.960 0.000 0.000 0.297 58 G HA3 0.418 4.378 3.960 0.000 0.000 0.297 58 G C -2.377 172.514 174.900 -0.015 0.000 1.422 58 G CA -0.370 44.680 45.100 -0.084 0.000 0.942 58 G HN 0.418 nan 8.290 nan 0.000 0.510 59 Y N 1.738 121.922 120.300 -0.194 0.000 2.404 59 Y HA 0.629 5.179 4.550 0.000 0.000 0.344 59 Y C -0.702 175.089 175.900 -0.182 0.000 0.970 59 Y CA -1.306 56.748 58.100 -0.076 0.000 1.180 59 Y CB 0.313 38.745 38.460 -0.047 0.000 1.138 59 Y HN 0.308 nan 8.280 nan 0.000 0.510 60 F N 6.165 125.922 119.950 -0.321 0.000 2.396 60 F HA 0.486 5.013 4.527 0.000 0.000 0.343 60 F C -0.389 175.227 175.800 -0.306 0.000 1.104 60 F CA -0.360 57.497 58.000 -0.238 0.000 1.161 60 F CB 0.723 39.623 39.000 -0.167 0.000 1.146 60 F HN 0.242 nan 8.300 nan 0.000 0.522 61 L N 2.085 123.292 121.223 -0.027 0.000 2.370 61 L HA 0.521 4.861 4.340 0.000 0.000 0.266 61 L C -1.421 175.380 176.870 -0.116 0.000 1.002 61 L CA -0.849 53.899 54.840 -0.153 0.000 0.818 61 L CB 2.456 44.414 42.059 -0.168 0.000 1.325 61 L HN 0.717 nan 8.230 nan 0.000 0.418 62 W N 2.261 123.224 121.300 -0.563 0.000 3.127 62 W HA 0.633 5.293 4.660 0.000 0.000 0.330 62 W C -1.963 174.202 176.519 -0.591 0.000 1.187 62 W CA -0.496 56.602 57.345 -0.411 0.000 1.198 62 W CB 1.523 30.875 29.460 -0.180 0.000 1.408 62 W HN 0.211 nan 8.180 nan 0.000 0.529 63 Y N 2.839 122.619 120.300 -0.866 0.000 2.479 63 Y HA 0.224 4.774 4.550 0.000 0.000 0.338 63 Y C -0.047 175.126 175.900 -1.212 0.000 1.055 63 Y CA -1.183 56.456 58.100 -0.769 0.000 1.023 63 Y CB 2.328 40.584 38.460 -0.340 0.000 1.287 63 Y HN 0.475 nan 8.280 nan 0.000 0.447 64 Q N 3.202 122.555 119.800 -0.746 0.000 2.819 64 Q HA 0.415 4.755 4.340 0.000 0.000 0.392 64 Q C -0.500 175.403 176.000 -0.162 0.000 1.088 64 Q CA -0.463 55.051 55.803 -0.482 0.000 1.062 64 Q CB 0.416 29.030 28.738 -0.206 0.000 1.369 64 Q HN 0.686 nan 8.270 nan 0.000 0.434 65 V N -1.439 118.402 119.914 -0.122 0.000 3.441 65 V HA 0.397 4.517 4.120 0.000 0.000 0.300 65 V C -0.353 175.746 176.094 0.008 0.000 1.091 65 V CA -0.365 61.908 62.300 -0.044 0.000 1.099 65 V CB 1.575 33.366 31.823 -0.054 0.000 1.138 65 V HN 0.550 nan 8.190 nan 0.000 0.471 66 E N 2.477 122.692 120.200 0.025 0.000 2.275 66 E HA 0.683 5.033 4.350 0.000 0.000 0.270 66 E C -0.841 175.809 176.600 0.083 0.000 0.882 66 E CA -0.854 55.566 56.400 0.034 0.000 0.758 66 E CB 1.847 31.543 29.700 -0.007 0.000 1.195 66 E HN 0.980 nan 8.360 nan 0.000 0.419 67 M N 1.692 121.390 119.600 0.162 0.000 3.213 67 M HA 0.627 5.107 4.480 0.000 0.000 0.278 67 M C -2.847 173.562 176.300 0.182 0.000 1.332 67 M CA -2.000 53.394 55.300 0.157 0.000 0.810 67 M CB 2.387 35.075 32.600 0.146 0.000 1.676 67 M HN 0.067 nan 8.290 nan 0.000 0.463 68 P HA 0.242 nan 4.420 nan 0.000 0.288 68 P C -0.691 176.690 177.300 0.135 0.000 1.363 68 P CA 0.027 63.197 63.100 0.116 0.000 0.837 68 P CB 0.954 32.701 31.700 0.078 0.000 0.981 69 E N 2.741 123.053 120.200 0.187 0.000 2.196 69 E HA -0.306 4.044 4.350 0.000 0.000 0.222 69 E C 1.337 177.978 176.600 0.068 0.000 1.072 69 E CA 2.294 58.808 56.400 0.190 0.000 0.902 69 E CB -1.033 28.771 29.700 0.174 0.000 0.780 69 E HN 0.568 nan 8.360 nan 0.000 0.467 70 D N -0.072 120.362 120.400 0.057 0.000 2.411 70 D HA -0.189 4.451 4.640 0.000 0.000 0.226 70 D C 1.155 177.469 176.300 0.024 0.000 0.988 70 D CA 0.692 54.712 54.000 0.033 0.000 0.938 70 D CB 0.027 40.850 40.800 0.037 0.000 0.883 70 D HN 0.185 nan 8.370 nan 0.000 0.525 71 R N -0.142 120.367 120.500 0.015 0.000 2.369 71 R HA 0.134 4.474 4.340 0.000 0.000 0.210 71 R C 2.417 178.635 176.300 -0.137 0.000 0.881 71 R CA 0.158 56.265 56.100 0.013 0.000 1.031 71 R CB -0.190 30.184 30.300 0.123 0.000 1.184 71 R HN 0.097 nan 8.270 nan 0.000 0.581 72 V N 2.684 122.480 119.914 -0.197 0.000 2.277 72 V HA -0.342 3.778 4.120 0.000 0.000 0.253 72 V C 2.055 177.963 176.094 -0.309 0.000 1.067 72 V CA 2.082 64.159 62.300 -0.372 0.000 1.047 72 V CB -0.616 30.836 31.823 -0.618 0.000 0.649 72 V HN 0.317 nan 8.190 nan 0.000 0.447 73 N N -0.339 118.233 118.700 -0.213 0.000 2.142 73 N HA -0.169 4.571 4.740 0.000 0.000 0.186 73 N C 1.766 177.161 175.510 -0.192 0.000 1.023 73 N CA 1.593 54.542 53.050 -0.168 0.000 0.852 73 N CB -0.387 38.040 38.487 -0.100 0.000 0.998 73 N HN 0.517 nan 8.380 nan 0.000 0.424 74 D N 1.427 121.707 120.400 -0.200 0.000 2.097 74 D HA -0.117 4.523 4.640 0.000 0.000 0.195 74 D C 2.115 178.087 176.300 -0.546 0.000 0.989 74 D CA 0.339 54.201 54.000 -0.231 0.000 0.827 74 D CB -0.047 40.715 40.800 -0.062 0.000 0.966 74 D HN 0.189 nan 8.370 nan 0.000 0.456 75 L N 0.487 121.176 121.223 -0.889 0.000 1.994 75 L HA -0.205 4.135 4.340 0.000 0.000 0.208 75 L C 2.376 178.942 176.870 -0.507 0.000 1.071 75 L CA 1.776 55.935 54.840 -1.134 0.000 0.745 75 L CB -0.358 41.224 42.059 -0.794 0.000 0.892 75 L HN -0.039 nan 8.230 nan 0.000 0.431 76 A N 0.167 122.779 122.820 -0.347 0.000 1.892 76 A HA -0.288 4.032 4.320 0.000 0.000 0.218 76 A C 2.415 179.904 177.584 -0.157 0.000 1.188 76 A CA 1.892 53.805 52.037 -0.207 0.000 0.631 76 A CB -0.827 18.069 19.000 -0.174 0.000 0.822 76 A HN 0.513 nan 8.150 nan 0.000 0.447 77 R N 0.090 120.492 120.500 -0.163 0.000 2.127 77 R HA -0.198 4.142 4.340 0.000 0.000 0.238 77 R C 1.951 178.203 176.300 -0.080 0.000 1.134 77 R CA 2.196 58.235 56.100 -0.101 0.000 0.975 77 R CB -0.403 29.845 30.300 -0.087 0.000 0.865 77 R HN 0.635 nan 8.270 nan 0.000 0.447 78 E N 0.626 120.757 120.200 -0.116 0.000 2.015 78 E HA -0.098 4.252 4.350 0.000 0.000 0.191 78 E C 2.248 178.830 176.600 -0.030 0.000 0.991 78 E CA 1.409 57.782 56.400 -0.044 0.000 0.802 78 E CB -0.480 29.211 29.700 -0.014 0.000 0.759 78 E HN 0.347 nan 8.360 nan 0.000 0.447 79 L N 0.359 121.547 121.223 -0.058 0.000 2.103 79 L HA -0.272 4.068 4.340 0.000 0.000 0.215 79 L C 2.668 179.529 176.870 -0.016 0.000 1.080 79 L CA 1.836 56.659 54.840 -0.028 0.000 0.764 79 L CB -0.590 41.447 42.059 -0.038 0.000 0.890 79 L HN 0.168 nan 8.230 nan 0.000 0.435 80 R N -0.084 120.400 120.500 -0.027 0.000 2.193 80 R HA -0.106 4.234 4.340 0.000 0.000 0.229 80 R C 2.225 178.520 176.300 -0.009 0.000 1.110 80 R CA 0.980 57.069 56.100 -0.018 0.000 0.988 80 R CB -0.360 29.926 30.300 -0.024 0.000 0.871 80 R HN 0.410 nan 8.270 nan 0.000 0.458 81 I N 1.001 121.568 120.570 -0.005 0.000 2.194 81 I HA -0.275 3.895 4.170 0.000 0.000 0.246 81 I C 0.985 177.103 176.117 0.002 0.000 1.093 81 I CA 1.146 62.446 61.300 0.001 0.000 1.355 81 I CB -0.308 37.697 38.000 0.008 0.000 1.046 81 I HN 0.100 nan 8.210 nan 0.000 0.413 82 R N 1.682 122.184 120.500 0.003 0.000 2.756 82 R HA -0.066 4.274 4.340 0.000 0.000 0.264 82 R C 0.415 176.715 176.300 -0.000 0.000 1.026 82 R CA 0.433 56.535 56.100 0.003 0.000 1.121 82 R CB 0.090 30.394 30.300 0.007 0.000 0.999 82 R HN 0.233 nan 8.270 nan 0.000 0.449 83 D N 0.281 120.680 120.400 -0.002 0.000 2.305 83 D HA -0.019 4.621 4.640 0.000 0.000 0.206 83 D C 0.953 177.248 176.300 -0.007 0.000 0.974 83 D CA 0.589 54.587 54.000 -0.004 0.000 0.871 83 D CB 0.177 40.975 40.800 -0.004 0.000 0.947 83 D HN 0.409 nan 8.370 nan 0.000 0.516 84 N N 0.138 118.833 118.700 -0.007 0.000 2.463 84 N HA -0.001 4.739 4.740 0.000 0.000 0.181 84 N C -0.247 175.257 175.510 -0.010 0.000 1.078 84 N CA 0.211 53.255 53.050 -0.011 0.000 0.902 84 N CB 0.924 39.406 38.487 -0.010 0.000 0.970 84 N HN 0.045 nan 8.380 nan 0.000 0.451 85 V N 3.362 123.273 119.914 -0.006 0.000 2.353 85 V HA 0.159 4.279 4.120 0.000 0.000 0.264 85 V C 1.276 177.360 176.094 -0.017 0.000 1.049 85 V CA -0.199 62.096 62.300 -0.008 0.000 0.896 85 V CB 0.827 32.651 31.823 0.002 0.000 1.025 85 V HN 0.255 nan 8.190 nan 0.000 0.475 86 R N 3.456 123.936 120.500 -0.034 0.000 2.365 86 R HA 0.415 4.755 4.340 0.000 0.000 0.223 86 R C 0.271 176.552 176.300 -0.032 0.000 0.899 86 R CA -0.404 55.677 56.100 -0.032 0.000 1.059 86 R CB 0.756 31.031 30.300 -0.042 0.000 1.086 86 R HN 0.365 nan 8.270 nan 0.000 0.522 87 R N 0.951 121.427 120.500 -0.041 0.000 2.535 87 R HA 0.391 4.731 4.340 0.000 0.000 0.274 87 R C -1.775 174.518 176.300 -0.013 0.000 1.090 87 R CA -0.696 55.388 56.100 -0.026 0.000 0.930 87 R CB 2.808 33.080 30.300 -0.047 0.000 1.223 87 R HN -0.093 nan 8.270 nan 0.000 0.441 88 V N 4.078 123.993 119.914 0.001 0.000 2.488 88 V HA 0.419 4.539 4.120 0.000 0.000 0.293 88 V C -0.686 175.415 176.094 0.011 0.000 1.027 88 V CA -0.700 61.603 62.300 0.004 0.000 0.862 88 V CB 1.745 33.557 31.823 -0.017 0.000 1.008 88 V HN 0.738 nan 8.190 nan 0.000 0.428 89 M N 7.483 127.102 119.600 0.032 0.000 2.022 89 M HA 0.658 5.138 4.480 0.000 0.000 0.298 89 M C -1.636 174.687 176.300 0.038 0.000 0.909 89 M CA -0.046 55.280 55.300 0.044 0.000 0.914 89 M CB 1.432 34.081 32.600 0.082 0.000 1.486 89 M HN 0.287 nan 8.290 nan 0.000 0.415 90 V N 5.151 125.065 119.914 0.001 0.000 2.427 90 V HA 0.770 4.890 4.120 0.000 0.000 0.286 90 V C -0.508 175.604 176.094 0.029 0.000 1.034 90 V CA -0.649 61.641 62.300 -0.016 0.000 0.893 90 V CB 1.609 33.359 31.823 -0.120 0.000 0.982 90 V HN 0.663 nan 8.190 nan 0.000 0.452 91 V N 4.321 124.293 119.914 0.098 0.000 2.760 91 V HA 0.374 4.494 4.120 0.000 0.000 0.309 91 V C -0.042 176.200 176.094 0.246 0.000 1.077 91 V CA -1.253 61.137 62.300 0.149 0.000 0.910 91 V CB 2.198 34.099 31.823 0.130 0.000 1.008 91 V HN 0.793 nan 8.190 nan 0.000 0.424 92 K N 2.418 122.973 120.400 0.258 0.000 2.436 92 K HA 0.216 4.536 4.320 0.000 0.000 0.282 92 K C 0.415 177.061 176.600 0.078 0.000 1.044 92 K CA 0.003 56.395 56.287 0.175 0.000 1.028 92 K CB 0.466 33.030 32.500 0.107 0.000 0.919 92 K HN 0.739 nan 8.250 nan 0.000 0.474 93 S N 2.783 118.495 115.700 0.020 0.000 2.566 93 S HA -0.014 4.456 4.470 0.000 0.000 0.280 93 S C 0.127 174.749 174.600 0.038 0.000 1.343 93 S CA -0.121 58.106 58.200 0.046 0.000 1.036 93 S CB 0.623 63.833 63.200 0.017 0.000 0.866 93 S HN 0.459 nan 8.310 nan 0.000 0.526 94 Q N 0.220 120.060 119.800 0.067 0.000 2.495 94 Q HA 0.313 4.653 4.340 0.000 0.000 0.287 94 Q C -1.223 174.820 176.000 0.071 0.000 1.078 94 Q CA -0.937 54.903 55.803 0.061 0.000 0.793 94 Q CB 1.410 30.189 28.738 0.067 0.000 1.459 94 Q HN 0.472 nan 8.270 nan 0.000 0.422 95 E N 3.273 123.515 120.200 0.070 0.000 2.257 95 E HA 0.141 4.491 4.350 0.000 0.000 0.278 95 E C -2.126 174.533 176.600 0.097 0.000 1.049 95 E CA -1.528 54.914 56.400 0.072 0.000 0.876 95 E CB 0.252 29.991 29.700 0.065 0.000 1.035 95 E HN 0.322 nan 8.360 nan 0.000 0.419 96 P HA -0.069 nan 4.420 nan 0.000 0.260 96 P C -0.469 176.895 177.300 0.107 0.000 1.185 96 P CA 0.161 63.312 63.100 0.084 0.000 0.763 96 P CB -0.019 31.705 31.700 0.039 0.000 0.776 97 F N 5.212 125.165 119.950 0.006 0.000 2.406 97 F HA 0.214 4.741 4.527 0.000 0.000 0.358 97 F C 0.629 176.429 175.800 -0.001 0.000 1.161 97 F CA -0.766 57.236 58.000 0.004 0.000 1.185 97 F CB -0.035 38.968 39.000 0.006 0.000 1.421 97 F HN 0.172 nan 8.300 nan 0.000 0.576 98 L N 4.487 125.562 121.223 -0.247 0.000 2.435 98 L HA 0.484 4.824 4.340 0.000 0.000 0.258 98 L C 0.320 177.050 176.870 -0.233 0.000 1.257 98 L CA -0.197 54.534 54.840 -0.182 0.000 0.823 98 L CB -0.093 41.861 42.059 -0.175 0.000 1.111 98 L HN 0.658 nan 8.230 nan 0.000 0.543 99 A N 0.154 122.909 122.820 -0.108 0.000 2.586 99 A HA 0.376 4.696 4.320 0.000 0.000 0.298 99 A C -0.159 177.411 177.584 -0.024 0.000 1.013 99 A CA -0.161 51.846 52.037 -0.049 0.000 0.707 99 A CB 0.588 19.634 19.000 0.076 0.000 1.276 99 A HN 0.769 nan 8.150 nan 0.000 0.414 100 N N -1.501 117.188 118.700 -0.018 0.000 2.740 100 N HA 0.002 4.742 4.740 0.000 0.000 0.248 100 N C -0.176 175.318 175.510 -0.025 0.000 1.062 100 N CA 2.197 55.239 53.050 -0.013 0.000 0.704 100 N CB -0.909 37.577 38.487 -0.001 0.000 0.968 100 N HN 2.103 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.795 122.820 -0.042 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 101 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486