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 2zw2_1_B DATA FIRST_RESID 4 DATA SEQUENCE MLYRVELIIT NKEGVRDPEG ETIQRYVVSR FSDKIIETRA GKYLVFRVNS DATA SEQUENCE SSQQEATELV KKLADEMRLY NPIVHKIEIR ANRIE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.261 176.300 -0.065 0.000 1.140 4 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 4 M CB 0.000 32.603 32.600 0.006 0.000 1.302 5 L N 2.904 123.988 121.223 -0.231 0.000 2.322 5 L HA 0.817 5.157 4.340 -0.001 0.000 0.281 5 L C -1.931 174.747 176.870 -0.320 0.000 1.014 5 L CA -0.091 54.671 54.840 -0.130 0.000 0.815 5 L CB 1.051 43.065 42.059 -0.075 0.000 1.247 5 L HN 0.653 nan 8.230 nan 0.000 0.421 6 Y N 3.467 123.779 120.300 0.019 0.000 2.446 6 Y HA 0.574 5.123 4.550 -0.001 0.000 0.345 6 Y C -0.138 175.783 175.900 0.037 0.000 0.984 6 Y CA -0.679 57.435 58.100 0.023 0.000 1.058 6 Y CB 1.737 40.208 38.460 0.019 0.000 1.220 6 Y HN 0.505 nan 8.280 nan 0.000 0.455 7 R N 2.317 122.923 120.500 0.177 0.000 2.215 7 R HA 0.655 4.994 4.340 -0.001 0.000 0.336 7 R C -1.981 174.407 176.300 0.147 0.000 0.996 7 R CA -0.377 55.800 56.100 0.129 0.000 0.847 7 R CB 0.444 30.793 30.300 0.081 0.000 1.127 7 R HN 0.559 nan 8.270 nan 0.000 0.465 8 V N 4.595 124.602 119.914 0.156 0.000 2.384 8 V HA 0.286 4.405 4.120 -0.001 0.000 0.287 8 V C -0.270 175.893 176.094 0.116 0.000 1.020 8 V CA -0.728 61.658 62.300 0.144 0.000 0.850 8 V CB 1.570 33.485 31.823 0.152 0.000 0.987 8 V HN 0.811 nan 8.190 nan 0.000 0.436 9 E N 3.620 123.847 120.200 0.044 0.000 2.216 9 E HA 0.566 4.915 4.350 -0.001 0.000 0.279 9 E C -1.120 175.451 176.600 -0.049 0.000 0.997 9 E CA -0.780 55.574 56.400 -0.077 0.000 0.817 9 E CB 2.289 32.004 29.700 0.025 0.000 1.096 9 E HN 0.443 nan 8.360 nan 0.000 0.393 10 L N 4.840 125.970 121.223 -0.155 0.000 2.342 10 L HA 0.461 4.800 4.340 -0.001 0.000 0.276 10 L C -1.521 175.281 176.870 -0.112 0.000 0.997 10 L CA -0.246 54.554 54.840 -0.067 0.000 0.838 10 L CB 0.913 43.017 42.059 0.076 0.000 1.224 10 L HN 0.505 nan 8.230 nan 0.000 0.416 11 I N 6.399 126.945 120.570 -0.040 0.000 2.339 11 I HA 0.416 4.585 4.170 -0.001 0.000 0.290 11 I C -0.539 175.554 176.117 -0.040 0.000 0.994 11 I CA -0.429 60.877 61.300 0.009 0.000 1.191 11 I CB 1.500 39.543 38.000 0.071 0.000 1.343 11 I HN 0.502 nan 8.210 nan 0.000 0.458 12 I N 6.251 126.795 120.570 -0.044 0.000 2.362 12 I HA 0.405 4.575 4.170 -0.001 0.000 0.289 12 I C 0.145 176.246 176.117 -0.027 0.000 0.994 12 I CA -0.215 61.040 61.300 -0.076 0.000 1.158 12 I CB 1.765 39.694 38.000 -0.120 0.000 1.315 12 I HN 0.595 nan 8.210 nan 0.000 0.451 13 T N 1.036 115.605 114.554 0.025 0.000 2.887 13 T HA 0.430 4.779 4.350 -0.001 0.000 0.292 13 T C -0.444 174.366 174.700 0.185 0.000 1.087 13 T CA -1.074 61.073 62.100 0.078 0.000 1.009 13 T CB 1.398 70.301 68.868 0.058 0.000 1.203 13 T HN 0.451 nan 8.240 nan 0.000 0.518 14 N N 0.509 119.322 118.700 0.187 0.000 2.530 14 N HA 0.237 4.976 4.740 -0.001 0.000 0.277 14 N C -0.178 175.396 175.510 0.106 0.000 1.168 14 N CA -0.728 52.438 53.050 0.194 0.000 0.979 14 N CB 0.890 39.456 38.487 0.132 0.000 1.141 14 N HN 0.437 nan 8.380 nan 0.000 0.459 15 K N 1.321 121.765 120.400 0.073 0.000 2.380 15 K HA -0.049 4.270 4.320 -0.001 0.000 0.267 15 K C 0.900 177.521 176.600 0.035 0.000 0.990 15 K CA 0.117 56.433 56.287 0.049 0.000 0.946 15 K CB 0.621 33.139 32.500 0.030 0.000 0.937 15 K HN 0.566 nan 8.250 nan 0.000 0.491 16 E N 0.802 121.020 120.200 0.030 0.000 2.147 16 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 16 E C 1.510 178.120 176.600 0.017 0.000 1.005 16 E CA 1.440 57.854 56.400 0.023 0.000 0.810 16 E CB -0.069 29.643 29.700 0.019 0.000 0.736 16 E HN 0.826 nan 8.360 nan 0.000 0.460 17 G N 0.403 109.211 108.800 0.012 0.000 3.233 17 G HA2 0.147 4.106 3.960 -0.001 0.000 0.227 17 G HA3 0.147 4.106 3.960 -0.001 0.000 0.227 17 G C 0.100 175.001 174.900 0.003 0.000 1.175 17 G CA -0.177 44.927 45.100 0.007 0.000 0.781 17 G HN -0.051 nan 8.290 nan 0.000 0.542 18 V N 0.509 120.426 119.914 0.004 0.000 2.417 18 V HA 0.364 4.483 4.120 -0.001 0.000 0.291 18 V C 0.480 176.581 176.094 0.011 0.000 1.024 18 V CA -1.295 61.003 62.300 -0.003 0.000 0.861 18 V CB 1.693 33.502 31.823 -0.023 0.000 0.985 18 V HN 0.357 nan 8.190 nan 0.000 0.436 19 R N 2.813 123.319 120.500 0.010 0.000 2.538 19 R HA 0.039 4.378 4.340 -0.001 0.000 0.282 19 R C -0.452 175.867 176.300 0.032 0.000 1.009 19 R CA 0.101 56.212 56.100 0.020 0.000 1.063 19 R CB 0.284 30.595 30.300 0.017 0.000 0.945 19 R HN 0.839 nan 8.270 nan 0.000 0.414 20 D N 5.912 126.335 120.400 0.038 0.000 2.477 20 D HA 0.269 4.908 4.640 -0.001 0.000 0.239 20 D C -2.007 174.320 176.300 0.046 0.000 1.102 20 D CA -2.538 51.493 54.000 0.051 0.000 0.901 20 D CB 1.813 42.644 40.800 0.052 0.000 1.026 20 D HN 0.293 nan 8.370 nan 0.000 0.515 21 P HA -0.139 nan 4.420 nan 0.000 0.216 21 P C 1.113 178.445 177.300 0.054 0.000 1.150 21 P CA 0.890 64.019 63.100 0.050 0.000 0.837 21 P CB 0.365 32.095 31.700 0.049 0.000 0.786 22 E N -0.443 119.788 120.200 0.051 0.000 2.031 22 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 22 E C 2.222 178.849 176.600 0.046 0.000 0.994 22 E CA 1.513 57.941 56.400 0.047 0.000 0.800 22 E CB -1.012 28.712 29.700 0.040 0.000 0.752 22 E HN 0.113 nan 8.360 nan 0.000 0.447 23 G N 0.892 109.716 108.800 0.040 0.000 2.440 23 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.218 23 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.218 23 G C 1.443 176.361 174.900 0.031 0.000 1.154 23 G CA 0.940 46.060 45.100 0.032 0.000 0.767 23 G HN 0.431 nan 8.290 nan 0.000 0.552 24 E N -0.075 120.144 120.200 0.033 0.000 2.051 24 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 24 E C 2.496 179.113 176.600 0.028 0.000 0.991 24 E CA 1.629 58.043 56.400 0.022 0.000 0.799 24 E CB -0.183 29.533 29.700 0.026 0.000 0.748 24 E HN 0.378 nan 8.360 nan 0.000 0.449 25 T N 1.276 115.874 114.554 0.073 0.000 2.777 25 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 25 T C 1.949 176.744 174.700 0.158 0.000 1.040 25 T CA 1.152 63.344 62.100 0.153 0.000 1.141 25 T CB -0.147 68.826 68.868 0.176 0.000 0.868 25 T HN 0.183 nan 8.240 nan 0.000 0.444 26 I N 1.021 121.648 120.570 0.095 0.000 2.226 26 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 26 I C 2.829 178.979 176.117 0.055 0.000 1.100 26 I CA 1.294 62.640 61.300 0.076 0.000 1.374 26 I CB -0.354 37.671 38.000 0.041 0.000 1.057 26 I HN 0.216 nan 8.210 nan 0.000 0.413 27 Q N 1.341 121.157 119.800 0.027 0.000 2.084 27 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 27 Q C 2.231 178.213 176.000 -0.030 0.000 0.978 27 Q CA 1.799 57.606 55.803 0.006 0.000 0.844 27 Q CB -0.270 28.466 28.738 -0.003 0.000 0.898 27 Q HN 0.311 nan 8.270 nan 0.000 0.426 28 R N -1.592 118.852 120.500 -0.095 0.000 2.066 28 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 28 R C 1.386 177.491 176.300 -0.326 0.000 1.131 28 R CA 1.657 57.594 56.100 -0.272 0.000 0.955 28 R CB -0.213 29.796 30.300 -0.485 0.000 0.851 28 R HN 0.364 nan 8.270 nan 0.000 0.432 29 Y N -1.223 119.090 120.300 0.021 0.000 2.497 29 Y HA 0.146 4.695 4.550 -0.001 0.000 0.265 29 Y C 1.651 177.568 175.900 0.028 0.000 1.111 29 Y CA 0.054 58.167 58.100 0.022 0.000 1.288 29 Y CB 0.811 39.281 38.460 0.015 0.000 1.082 29 Y HN -0.103 nan 8.280 nan 0.000 0.536 30 V N -2.531 117.475 119.914 0.153 0.000 2.950 30 V HA -0.039 4.081 4.120 -0.001 0.000 0.231 30 V C 1.841 177.999 176.094 0.106 0.000 1.205 30 V CA 0.632 62.998 62.300 0.110 0.000 1.239 30 V CB -0.407 31.457 31.823 0.069 0.000 1.050 30 V HN -0.031 nan 8.190 nan 0.000 0.498 31 V N 1.624 121.587 119.914 0.082 0.000 2.261 31 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 31 V C 2.855 179.028 176.094 0.131 0.000 1.047 31 V CA 2.544 64.910 62.300 0.111 0.000 1.015 31 V CB -0.892 30.972 31.823 0.068 0.000 0.642 31 V HN 0.719 nan 8.190 nan 0.000 0.446 32 S N 0.838 116.578 115.700 0.067 0.000 2.400 32 S HA -0.256 4.213 4.470 -0.001 0.000 0.232 32 S C 2.016 176.647 174.600 0.051 0.000 1.025 32 S CA 1.493 59.716 58.200 0.038 0.000 0.993 32 S CB -0.526 62.668 63.200 -0.010 0.000 0.808 32 S HN 0.608 nan 8.310 nan 0.000 0.478 33 R N -0.555 119.993 120.500 0.081 0.000 2.093 33 R HA 0.116 4.456 4.340 -0.001 0.000 0.224 33 R C 2.112 178.476 176.300 0.107 0.000 1.101 33 R CA 1.187 57.336 56.100 0.083 0.000 0.979 33 R CB -0.604 29.756 30.300 0.101 0.000 0.877 33 R HN 0.559 nan 8.270 nan 0.000 0.441 34 F N 1.130 121.085 119.950 0.008 0.000 2.128 34 F HA -0.004 4.522 4.527 -0.000 0.000 0.295 34 F C 0.609 176.410 175.800 0.002 0.000 1.100 34 F CA 0.907 58.910 58.000 0.006 0.000 1.260 34 F CB 0.290 39.294 39.000 0.007 0.000 1.009 34 F HN -0.156 nan 8.300 nan 0.000 0.476 35 S N -0.417 115.264 115.700 -0.031 0.000 2.584 35 S HA 0.230 4.699 4.470 -0.001 0.000 0.280 35 S C -0.537 174.053 174.600 -0.017 0.000 1.162 35 S CA -0.398 57.723 58.200 -0.131 0.000 0.951 35 S CB 0.703 63.811 63.200 -0.153 0.000 1.108 35 S HN 0.309 nan 8.310 nan 0.000 0.464 36 D N 3.416 123.791 120.400 -0.041 0.000 2.363 36 D HA 0.101 4.740 4.640 -0.001 0.000 0.226 36 D C 0.938 177.233 176.300 -0.009 0.000 1.020 36 D CA 0.296 54.286 54.000 -0.017 0.000 0.892 36 D CB 0.060 40.846 40.800 -0.025 0.000 0.900 36 D HN 0.511 nan 8.370 nan 0.000 0.531 37 K N -0.174 120.221 120.400 -0.008 0.000 2.400 37 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 37 K C 0.309 176.923 176.600 0.023 0.000 1.033 37 K CA 0.154 56.443 56.287 0.003 0.000 1.021 37 K CB 0.540 33.038 32.500 -0.004 0.000 0.808 37 K HN 0.218 nan 8.250 nan 0.000 0.505 38 I N 2.633 123.228 120.570 0.042 0.000 2.306 38 I HA 0.102 4.271 4.170 -0.001 0.000 0.288 38 I C 1.046 177.184 176.117 0.035 0.000 1.036 38 I CA -0.171 61.161 61.300 0.053 0.000 1.221 38 I CB 1.006 39.062 38.000 0.093 0.000 1.385 38 I HN 0.103 nan 8.210 nan 0.000 0.472 39 I N 1.644 122.227 120.570 0.022 0.000 3.603 39 I HA 0.346 4.516 4.170 -0.001 0.000 0.297 39 I C 0.527 176.651 176.117 0.011 0.000 1.269 39 I CA 0.482 61.790 61.300 0.013 0.000 1.361 39 I CB 0.243 38.248 38.000 0.008 0.000 1.063 39 I HN 0.564 nan 8.210 nan 0.000 0.448 40 E N 0.550 120.759 120.200 0.015 0.000 2.380 40 E HA 0.409 4.758 4.350 -0.001 0.000 0.281 40 E C -1.463 175.146 176.600 0.015 0.000 0.999 40 E CA -0.538 55.869 56.400 0.012 0.000 0.800 40 E CB 2.385 32.092 29.700 0.010 0.000 1.228 40 E HN 0.075 nan 8.360 nan 0.000 0.436 41 T N 3.280 117.842 114.554 0.014 0.000 2.879 41 T HA 0.529 4.878 4.350 -0.001 0.000 0.290 41 T C -0.947 173.763 174.700 0.017 0.000 0.993 41 T CA -0.868 61.241 62.100 0.014 0.000 0.975 41 T CB 0.954 69.831 68.868 0.015 0.000 0.981 41 T HN 0.201 nan 8.240 nan 0.000 0.439 42 R N 1.623 122.133 120.500 0.017 0.000 2.599 42 R HA 0.832 5.172 4.340 -0.001 0.000 0.295 42 R C -0.759 175.555 176.300 0.023 0.000 0.963 42 R CA -0.739 55.374 56.100 0.023 0.000 0.883 42 R CB 2.012 32.327 30.300 0.025 0.000 1.171 42 R HN 0.745 nan 8.270 nan 0.000 0.450 43 A N 0.931 123.769 122.820 0.029 0.000 2.337 43 A HA 0.926 5.245 4.320 -0.001 0.000 0.331 43 A C -0.159 177.445 177.584 0.034 0.000 1.137 43 A CA -0.292 51.761 52.037 0.027 0.000 0.807 43 A CB 1.901 20.917 19.000 0.027 0.000 1.250 43 A HN 0.742 nan 8.150 nan 0.000 0.468 44 G N -0.072 108.744 108.800 0.027 0.000 2.619 44 G HA2 0.532 4.492 3.960 -0.001 0.000 0.305 44 G HA3 0.532 4.492 3.960 -0.001 0.000 0.305 44 G C -1.399 173.514 174.900 0.023 0.000 1.330 44 G CA -0.618 44.497 45.100 0.024 0.000 0.789 44 G HN 0.776 nan 8.290 nan 0.000 0.487 45 K N -0.699 119.707 120.400 0.011 0.000 2.164 45 K HA 0.613 4.932 4.320 -0.001 0.000 0.258 45 K C -1.821 174.817 176.600 0.064 0.000 0.951 45 K CA -0.823 55.477 56.287 0.021 0.000 0.844 45 K CB 1.737 34.224 32.500 -0.022 0.000 1.099 45 K HN 0.511 nan 8.250 nan 0.000 0.435 46 Y N 5.007 125.267 120.300 -0.067 0.000 2.328 46 Y HA 0.446 4.995 4.550 -0.001 0.000 0.336 46 Y C -1.701 174.122 175.900 -0.127 0.000 0.960 46 Y CA -0.762 57.289 58.100 -0.082 0.000 1.134 46 Y CB 0.905 39.323 38.460 -0.071 0.000 1.166 46 Y HN 0.450 nan 8.280 nan 0.000 0.464 47 L N 7.362 128.174 121.223 -0.684 0.000 2.385 47 L HA 0.699 5.038 4.340 -0.001 0.000 0.273 47 L C -1.276 174.929 176.870 -1.108 0.000 0.990 47 L CA -1.217 53.161 54.840 -0.771 0.000 0.821 47 L CB 2.127 43.839 42.059 -0.579 0.000 1.279 47 L HN 0.484 nan 8.230 nan 0.000 0.412 48 V N 3.621 122.922 119.914 -1.022 0.000 2.588 48 V HA 0.604 4.724 4.120 -0.001 0.000 0.304 48 V C -1.144 174.555 176.094 -0.659 0.000 1.042 48 V CA -0.247 61.620 62.300 -0.722 0.000 0.877 48 V CB 1.775 33.372 31.823 -0.376 0.000 0.996 48 V HN 0.490 nan 8.190 nan 0.000 0.425 49 F N 5.106 125.000 119.950 -0.094 0.000 2.538 49 F HA 0.693 5.219 4.527 -0.001 0.000 0.325 49 F C 0.496 176.291 175.800 -0.008 0.000 1.066 49 F CA -0.844 57.129 58.000 -0.045 0.000 0.946 49 F CB 1.843 40.817 39.000 -0.043 0.000 1.199 49 F HN 0.227 nan 8.300 nan 0.000 0.473 50 R N 1.357 121.981 120.500 0.206 0.000 2.295 50 R HA 0.712 5.052 4.340 -0.001 0.000 0.324 50 R C -1.628 174.755 176.300 0.138 0.000 0.968 50 R CA -0.724 55.457 56.100 0.135 0.000 0.837 50 R CB 1.841 32.191 30.300 0.083 0.000 1.133 50 R HN 0.421 nan 8.270 nan 0.000 0.450 51 V N 3.313 123.313 119.914 0.143 0.000 2.531 51 V HA 0.248 4.367 4.120 -0.001 0.000 0.301 51 V C -0.324 175.863 176.094 0.154 0.000 1.034 51 V CA -1.179 61.193 62.300 0.120 0.000 0.865 51 V CB 1.919 33.796 31.823 0.090 0.000 0.995 51 V HN 0.681 nan 8.190 nan 0.000 0.424 52 N N 2.625 121.385 118.700 0.101 0.000 2.458 52 N HA 0.538 5.277 4.740 -0.001 0.000 0.270 52 N C -0.294 175.287 175.510 0.119 0.000 1.102 52 N CA 0.229 53.342 53.050 0.105 0.000 0.967 52 N CB 1.750 40.271 38.487 0.057 0.000 1.078 52 N HN 0.774 nan 8.380 nan 0.000 0.471 53 S N -0.057 115.760 115.700 0.195 0.000 2.656 53 S HA 0.393 4.862 4.470 -0.001 0.000 0.273 53 S C 0.328 175.037 174.600 0.181 0.000 1.168 53 S CA -0.533 57.752 58.200 0.140 0.000 0.817 53 S CB 0.874 64.095 63.200 0.034 0.000 1.146 53 S HN 0.356 nan 8.310 nan 0.000 0.475 54 S N 0.820 116.575 115.700 0.091 0.000 2.517 54 S HA 0.334 4.803 4.470 -0.001 0.000 0.214 54 S C 0.196 174.859 174.600 0.105 0.000 0.991 54 S CA 0.346 58.600 58.200 0.090 0.000 0.906 54 S CB 0.094 63.316 63.200 0.038 0.000 0.789 54 S HN 1.001 nan 8.310 nan 0.000 0.513 55 S N -0.330 115.390 115.700 0.034 0.000 2.611 55 S HA 0.368 4.837 4.470 -0.001 0.000 0.268 55 S C 0.090 174.419 174.600 -0.453 0.000 1.156 55 S CA -0.749 57.432 58.200 -0.030 0.000 0.817 55 S CB 1.354 64.533 63.200 -0.036 0.000 1.122 55 S HN 0.033 nan 8.310 nan 0.000 0.466 56 Q N 0.279 119.843 119.800 -0.393 0.000 2.119 56 Q HA -0.158 4.182 4.340 -0.001 0.000 0.201 56 Q C 2.012 177.791 176.000 -0.369 0.000 0.972 56 Q CA 1.789 57.244 55.803 -0.581 0.000 0.847 56 Q CB -0.232 28.432 28.738 -0.124 0.000 0.903 56 Q HN 0.791 nan 8.270 nan 0.000 0.433 57 Q N 0.345 120.019 119.800 -0.209 0.000 2.050 57 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 57 Q C 1.921 177.828 176.000 -0.156 0.000 0.980 57 Q CA 1.745 57.464 55.803 -0.140 0.000 0.840 57 Q CB -0.081 28.607 28.738 -0.083 0.000 0.898 57 Q HN 0.476 nan 8.270 nan 0.000 0.424 58 E N -0.477 119.620 120.200 -0.171 0.000 2.077 58 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 58 E C 1.782 178.279 176.600 -0.173 0.000 0.989 58 E CA 1.029 57.345 56.400 -0.141 0.000 0.800 58 E CB -0.134 29.501 29.700 -0.108 0.000 0.746 58 E HN 0.469 nan 8.360 nan 0.000 0.452 59 A N 0.210 122.859 122.820 -0.286 0.000 1.873 59 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 59 A C 2.411 179.888 177.584 -0.178 0.000 1.186 59 A CA 1.994 53.877 52.037 -0.256 0.000 0.616 59 A CB -0.967 17.764 19.000 -0.448 0.000 0.823 59 A HN 0.321 nan 8.150 nan 0.000 0.442 60 T N 0.154 114.600 114.554 -0.179 0.000 2.708 60 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 60 T C 1.756 176.398 174.700 -0.097 0.000 1.037 60 T CA 1.671 63.704 62.100 -0.113 0.000 1.146 60 T CB -0.301 68.510 68.868 -0.095 0.000 0.865 60 T HN 0.644 nan 8.240 nan 0.000 0.435 61 E N 0.566 120.709 120.200 -0.096 0.000 2.153 61 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 61 E C 2.144 178.696 176.600 -0.080 0.000 0.988 61 E CA 0.619 56.975 56.400 -0.073 0.000 0.811 61 E CB -0.236 29.425 29.700 -0.064 0.000 0.746 61 E HN 0.227 nan 8.360 nan 0.000 0.466 62 L N 0.777 121.940 121.223 -0.101 0.000 2.046 62 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 62 L C 2.210 178.991 176.870 -0.149 0.000 1.077 62 L CA 1.378 56.151 54.840 -0.112 0.000 0.747 62 L CB -0.279 41.709 42.059 -0.118 0.000 0.896 62 L HN -0.072 nan 8.230 nan 0.000 0.432 63 V N -0.275 119.533 119.914 -0.176 0.000 2.427 63 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 63 V C 2.622 178.628 176.094 -0.147 0.000 1.051 63 V CA 1.943 64.096 62.300 -0.244 0.000 1.048 63 V CB -0.653 31.038 31.823 -0.220 0.000 0.666 63 V HN 0.511 nan 8.190 nan 0.000 0.456 64 K N 0.422 120.769 120.400 -0.089 0.000 2.097 64 K HA -0.238 4.081 4.320 -0.001 0.000 0.206 64 K C 2.274 178.873 176.600 -0.003 0.000 1.049 64 K CA 1.737 57.999 56.287 -0.041 0.000 0.933 64 K CB -0.126 32.357 32.500 -0.028 0.000 0.717 64 K HN 0.371 nan 8.250 nan 0.000 0.442 65 K N 0.619 121.000 120.400 -0.031 0.000 2.057 65 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 65 K C 2.177 178.765 176.600 -0.020 0.000 1.049 65 K CA 1.152 57.428 56.287 -0.018 0.000 0.931 65 K CB -0.134 32.343 32.500 -0.038 0.000 0.714 65 K HN 0.123 nan 8.250 nan 0.000 0.440 66 L N 1.007 122.189 121.223 -0.068 0.000 1.989 66 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 66 L C 2.225 179.095 176.870 -0.000 0.000 1.071 66 L CA 2.261 57.054 54.840 -0.079 0.000 0.749 66 L CB -0.860 41.075 42.059 -0.206 0.000 0.890 66 L HN 0.202 nan 8.230 nan 0.000 0.431 67 A N -0.735 122.106 122.820 0.034 0.000 1.948 67 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 67 A C 1.966 179.735 177.584 0.308 0.000 1.177 67 A CA 2.093 54.240 52.037 0.184 0.000 0.636 67 A CB -0.897 18.174 19.000 0.119 0.000 0.815 67 A HN 0.613 nan 8.150 nan 0.000 0.449 68 D N -0.535 120.001 120.400 0.227 0.000 2.087 68 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 68 D C 1.997 178.311 176.300 0.024 0.000 0.980 68 D CA 1.430 55.503 54.000 0.122 0.000 0.849 68 D CB -0.625 40.230 40.800 0.092 0.000 1.001 68 D HN 0.595 nan 8.370 nan 0.000 0.452 69 E N -0.194 120.017 120.200 0.019 0.000 2.118 69 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 69 E C 1.569 178.169 176.600 -0.001 0.000 0.992 69 E CA 0.787 57.186 56.400 -0.001 0.000 0.804 69 E CB 0.047 29.743 29.700 -0.007 0.000 0.741 69 E HN 0.157 nan 8.360 nan 0.000 0.458 70 M N 0.025 119.632 119.600 0.012 0.000 2.494 70 M HA 0.118 4.597 4.480 -0.001 0.000 0.232 70 M C -0.235 176.081 176.300 0.027 0.000 1.137 70 M CA 0.315 55.625 55.300 0.016 0.000 1.012 70 M CB -0.407 32.203 32.600 0.016 0.000 1.567 70 M HN -0.009 nan 8.290 nan 0.000 0.486 71 R N 0.098 120.610 120.500 0.020 0.000 3.264 71 R HA -0.172 4.167 4.340 -0.001 0.000 0.251 71 R C 0.480 176.818 176.300 0.063 0.000 0.971 71 R CA 0.071 56.174 56.100 0.005 0.000 0.658 71 R CB -2.680 27.613 30.300 -0.012 0.000 1.095 71 R HN 0.374 nan 8.270 nan 0.000 0.443 72 L N -0.282 121.029 121.223 0.148 0.000 2.478 72 L HA 0.022 4.362 4.340 -0.001 0.000 0.223 72 L C 0.919 177.926 176.870 0.229 0.000 1.140 72 L CA 0.803 55.744 54.840 0.169 0.000 0.842 72 L CB -0.252 41.915 42.059 0.180 0.000 0.953 72 L HN 0.460 nan 8.230 nan 0.000 0.452 73 Y N -3.602 116.708 120.300 0.018 0.000 2.656 73 Y HA 0.476 5.025 4.550 -0.001 0.000 0.334 73 Y C -1.058 174.944 175.900 0.169 0.000 1.179 73 Y CA -1.609 56.523 58.100 0.053 0.000 1.050 73 Y CB 0.973 39.447 38.460 0.023 0.000 1.308 73 Y HN -0.247 nan 8.280 nan 0.000 0.456 74 N N 2.507 121.348 118.700 0.236 0.000 2.511 74 N HA 0.409 5.148 4.740 -0.001 0.000 0.249 74 N C -2.416 173.032 175.510 -0.104 0.000 0.971 74 N CA -2.832 50.184 53.050 -0.057 0.000 0.938 74 N CB 1.790 40.289 38.487 0.020 0.000 1.131 74 N HN 0.465 nan 8.380 nan 0.000 0.505 75 P HA -0.077 nan 4.420 nan 0.000 0.219 75 P C 1.028 178.328 177.300 -0.001 0.000 1.144 75 P CA 1.137 64.185 63.100 -0.087 0.000 0.806 75 P CB 0.338 31.951 31.700 -0.145 0.000 0.771 76 I N -1.950 118.587 120.570 -0.054 0.000 3.030 76 I HA -0.075 4.094 4.170 -0.001 0.000 0.270 76 I C 1.813 177.886 176.117 -0.072 0.000 1.211 76 I CA 0.830 62.100 61.300 -0.049 0.000 1.479 76 I CB -0.047 37.919 38.000 -0.057 0.000 1.105 76 I HN -0.069 nan 8.210 nan 0.000 0.447 77 V N -4.021 115.804 119.914 -0.148 0.000 3.539 77 V HA 0.284 4.403 4.120 -0.001 0.000 0.262 77 V C 0.736 176.668 176.094 -0.270 0.000 1.381 77 V CA -0.062 62.083 62.300 -0.258 0.000 1.060 77 V CB -0.203 31.362 31.823 -0.430 0.000 0.842 77 V HN 0.141 nan 8.190 nan 0.000 0.445 78 H N 2.480 121.623 119.070 0.121 0.000 2.616 78 H HA 0.741 5.296 4.556 -0.001 0.000 0.353 78 H C -0.742 174.706 175.328 0.201 0.000 1.170 78 H CA -0.537 55.611 56.048 0.168 0.000 1.212 78 H CB 2.089 31.999 29.762 0.247 0.000 1.653 78 H HN 0.494 nan 8.280 nan 0.000 0.537 79 K N 1.307 121.858 120.400 0.251 0.000 2.385 79 K HA 0.700 5.019 4.320 -0.001 0.000 0.248 79 K C -0.569 176.024 176.600 -0.010 0.000 0.955 79 K CA -0.845 55.516 56.287 0.123 0.000 0.816 79 K CB 2.375 34.923 32.500 0.080 0.000 1.250 79 K HN 0.585 nan 8.250 nan 0.000 0.434 80 I N -2.531 117.963 120.570 -0.126 0.000 2.892 80 I HA 0.567 4.736 4.170 -0.001 0.000 0.306 80 I C -1.168 174.883 176.117 -0.110 0.000 1.078 80 I CA -0.826 60.349 61.300 -0.208 0.000 1.032 80 I CB 2.398 40.112 38.000 -0.476 0.000 1.229 80 I HN 0.829 nan 8.210 nan 0.000 0.435 81 E N 3.935 124.085 120.200 -0.084 0.000 2.275 81 E HA 0.598 4.947 4.350 -0.001 0.000 0.270 81 E C -1.826 174.754 176.600 -0.033 0.000 0.882 81 E CA -0.724 55.652 56.400 -0.039 0.000 0.758 81 E CB 2.646 32.342 29.700 -0.008 0.000 1.195 81 E HN 0.670 nan 8.360 nan 0.000 0.419 82 I N 4.147 124.703 120.570 -0.025 0.000 2.436 82 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 82 I C -0.358 175.763 176.117 0.007 0.000 1.010 82 I CA -0.686 60.608 61.300 -0.011 0.000 1.098 82 I CB 1.678 39.663 38.000 -0.025 0.000 1.266 82 I HN 0.327 nan 8.210 nan 0.000 0.434 83 R N 4.777 125.293 120.500 0.026 0.000 2.599 83 R HA 0.896 5.235 4.340 -0.001 0.000 0.295 83 R C -1.068 175.264 176.300 0.053 0.000 0.963 83 R CA -0.764 55.360 56.100 0.039 0.000 0.883 83 R CB 2.443 32.776 30.300 0.055 0.000 1.171 83 R HN 0.694 nan 8.270 nan 0.000 0.450 84 A N 2.610 125.465 122.820 0.058 0.000 2.539 84 A HA 0.611 4.930 4.320 -0.001 0.000 0.296 84 A C -1.531 176.129 177.584 0.127 0.000 1.073 84 A CA -0.952 51.141 52.037 0.093 0.000 0.700 84 A CB 1.640 20.678 19.000 0.062 0.000 1.296 84 A HN 0.881 nan 8.150 nan 0.000 0.405 85 N N 1.344 120.148 118.700 0.174 0.000 2.371 85 N HA 0.286 5.026 4.740 -0.001 0.000 0.280 85 N C -1.049 174.543 175.510 0.137 0.000 1.084 85 N CA -0.737 52.403 53.050 0.150 0.000 0.892 85 N CB 1.848 40.384 38.487 0.082 0.000 1.653 85 N HN 0.773 nan 8.380 nan 0.000 0.480 86 R N 1.563 122.091 120.500 0.048 0.000 2.543 86 R HA 0.422 4.761 4.340 -0.001 0.000 0.277 86 R C 0.175 176.387 176.300 -0.148 0.000 1.074 86 R CA -0.281 55.670 56.100 -0.249 0.000 1.076 86 R CB 0.409 30.518 30.300 -0.318 0.000 0.993 86 R HN 0.735 nan 8.270 nan 0.000 0.459 87 I N -1.178 119.284 120.570 -0.180 0.000 3.206 87 I HA 0.589 4.758 4.170 -0.001 0.000 0.313 87 I C -0.447 175.611 176.117 -0.098 0.000 1.103 87 I CA -1.095 60.148 61.300 -0.094 0.000 0.985 87 I CB 1.725 39.696 38.000 -0.048 0.000 1.240 87 I HN 0.929 nan 8.210 nan 0.000 0.464 88 E N 0.000 120.165 120.200 -0.059 0.000 2.725 88 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 88 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 88 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440