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 2ywy_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRSV TKETGESLTI NcALKNAADD LERTDWYRTT LGSTNEQKIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI RDLRVEDSGT YKcGAYFSXX XXXXXXXXPG DATA SEQUENCE EKGAGTVLTV KAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.733 177.584 0.248 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 2 W N 0.585 121.875 121.300 -0.017 0.000 3.153 2 W HA 0.631 5.291 4.660 0.000 0.000 0.316 2 W C -2.266 174.258 176.519 0.009 0.000 1.255 2 W CA -0.909 56.440 57.345 0.006 0.000 1.192 2 W CB 0.513 29.972 29.460 -0.001 0.000 1.400 2 W HN 0.727 nan 8.180 nan 0.000 0.568 3 V N 2.184 122.117 119.914 0.033 0.000 2.483 3 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 3 V C -0.653 175.374 176.094 -0.112 0.000 1.035 3 V CA -0.032 62.167 62.300 -0.167 0.000 0.896 3 V CB 1.454 33.263 31.823 -0.024 0.000 0.986 3 V HN 0.457 nan 8.190 nan 0.000 0.447 4 D N 3.591 123.770 120.400 -0.368 0.000 2.317 4 D HA 0.308 4.948 4.640 -0.000 0.000 0.234 4 D C -0.302 175.967 176.300 -0.052 0.000 1.112 4 D CA 0.013 53.961 54.000 -0.086 0.000 0.840 4 D CB 1.099 41.773 40.800 -0.210 0.000 1.078 4 D HN 0.619 nan 8.370 nan 0.000 0.486 5 Q N 2.528 122.349 119.800 0.035 0.000 2.312 5 Q HA 0.578 4.918 4.340 -0.000 0.000 0.263 5 Q C -1.313 174.713 176.000 0.043 0.000 0.995 5 Q CA -0.649 55.158 55.803 0.007 0.000 0.853 5 Q CB 1.606 30.360 28.738 0.026 0.000 1.300 5 Q HN 0.386 nan 8.270 nan 0.000 0.448 6 T N 4.525 119.097 114.554 0.031 0.000 2.952 6 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 6 T C -2.802 171.915 174.700 0.029 0.000 1.064 6 T CA -1.457 60.663 62.100 0.033 0.000 1.008 6 T CB 1.636 70.516 68.868 0.020 0.000 1.078 6 T HN 0.499 nan 8.240 nan 0.000 0.459 7 P HA 0.474 nan 4.420 nan 0.000 0.283 7 P C 0.497 177.826 177.300 0.048 0.000 1.278 7 P CA -0.647 62.472 63.100 0.033 0.000 0.834 7 P CB 1.424 33.136 31.700 0.020 0.000 1.150 8 R N -0.103 120.427 120.500 0.049 0.000 2.075 8 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 8 R C 0.636 176.972 176.300 0.060 0.000 1.126 8 R CA 1.445 57.580 56.100 0.058 0.000 0.963 8 R CB -0.087 30.242 30.300 0.049 0.000 0.858 8 R HN 0.725 nan 8.270 nan 0.000 0.435 9 S N -1.402 114.326 115.700 0.047 0.000 2.541 9 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 9 S C -1.067 173.553 174.600 0.032 0.000 1.133 9 S CA -0.952 57.277 58.200 0.047 0.000 0.876 9 S CB 2.432 65.658 63.200 0.043 0.000 1.105 9 S HN -0.064 nan 8.310 nan 0.000 0.470 10 V N 1.804 121.736 119.914 0.030 0.000 2.969 10 V HA 0.828 4.948 4.120 -0.000 0.000 0.304 10 V C -0.526 175.579 176.094 0.017 0.000 1.192 10 V CA 0.315 62.623 62.300 0.015 0.000 0.962 10 V CB 2.152 33.974 31.823 -0.002 0.000 1.045 10 V HN 1.489 nan 8.190 nan 0.000 0.428 11 T N 3.981 118.543 114.554 0.012 0.000 2.895 11 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 11 T C -0.786 173.916 174.700 0.002 0.000 1.014 11 T CA -0.601 61.507 62.100 0.013 0.000 1.037 11 T CB 1.731 70.609 68.868 0.015 0.000 1.006 11 T HN 0.725 nan 8.240 nan 0.000 0.468 12 K N 2.013 122.414 120.400 0.001 0.000 2.536 12 K HA 0.402 4.722 4.320 -0.000 0.000 0.269 12 K C -0.758 175.839 176.600 -0.004 0.000 0.965 12 K CA -0.728 55.554 56.287 -0.008 0.000 0.860 12 K CB 2.713 35.200 32.500 -0.021 0.000 1.423 12 K HN 0.794 nan 8.250 nan 0.000 0.438 13 E N 0.809 121.004 120.200 -0.008 0.000 2.248 13 E HA 0.245 4.595 4.350 -0.000 0.000 0.272 13 E C -0.642 175.953 176.600 -0.009 0.000 1.008 13 E CA -0.587 55.809 56.400 -0.006 0.000 0.856 13 E CB 1.175 30.871 29.700 -0.007 0.000 1.120 13 E HN 0.315 nan 8.360 nan 0.000 0.397 14 T N 1.168 115.719 114.554 -0.005 0.000 2.871 14 T HA 0.209 4.559 4.350 -0.000 0.000 0.296 14 T C 1.035 175.727 174.700 -0.014 0.000 0.998 14 T CA 1.076 63.172 62.100 -0.007 0.000 1.162 14 T CB 0.346 69.213 68.868 -0.003 0.000 0.947 14 T HN 0.851 nan 8.240 nan 0.000 0.536 15 G N 3.070 111.857 108.800 -0.022 0.000 2.284 15 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 15 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 15 G C 0.046 174.924 174.900 -0.036 0.000 1.009 15 G CA -0.314 44.769 45.100 -0.028 0.000 0.625 15 G HN 0.650 nan 8.290 nan 0.000 0.501 16 E N 0.770 120.949 120.200 -0.035 0.000 2.342 16 E HA 0.585 4.935 4.350 -0.000 0.000 0.257 16 E C -0.074 176.493 176.600 -0.056 0.000 1.150 16 E CA 0.002 56.378 56.400 -0.040 0.000 0.926 16 E CB 0.890 30.570 29.700 -0.033 0.000 1.074 16 E HN 0.259 nan 8.360 nan 0.000 0.449 17 S N 0.705 116.368 115.700 -0.061 0.000 2.617 17 S HA 0.402 4.872 4.470 -0.000 0.000 0.283 17 S C -0.413 174.136 174.600 -0.084 0.000 1.189 17 S CA -0.723 57.429 58.200 -0.079 0.000 1.036 17 S CB 0.765 63.918 63.200 -0.078 0.000 1.014 17 S HN 0.307 nan 8.310 nan 0.000 0.522 18 L N 2.211 123.367 121.223 -0.112 0.000 2.341 18 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 18 L C -0.855 175.931 176.870 -0.139 0.000 1.005 18 L CA -0.372 54.391 54.840 -0.127 0.000 0.818 18 L CB 1.749 43.702 42.059 -0.177 0.000 1.259 18 L HN 0.641 nan 8.230 nan 0.000 0.418 19 T N 5.512 119.999 114.554 -0.113 0.000 2.771 19 T HA 0.525 4.875 4.350 -0.000 0.000 0.281 19 T C -0.051 174.587 174.700 -0.105 0.000 0.982 19 T CA -0.263 61.766 62.100 -0.119 0.000 0.978 19 T CB 1.156 69.973 68.868 -0.085 0.000 0.930 19 T HN 0.331 nan 8.240 nan 0.000 0.447 20 I N 3.684 124.176 120.570 -0.132 0.000 2.354 20 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 20 I C 0.102 176.227 176.117 0.013 0.000 0.989 20 I CA -0.782 60.496 61.300 -0.036 0.000 1.188 20 I CB 1.265 39.286 38.000 0.036 0.000 1.342 20 I HN 0.577 nan 8.210 nan 0.000 0.457 21 N N 5.021 123.731 118.700 0.017 0.000 2.430 21 N HA 0.541 5.281 4.740 -0.000 0.000 0.292 21 N C -1.302 174.157 175.510 -0.085 0.000 1.051 21 N CA -0.448 52.590 53.050 -0.021 0.000 0.917 21 N CB 1.610 40.075 38.487 -0.036 0.000 1.164 21 N HN 0.479 nan 8.380 nan 0.000 0.484 22 c N 1.524 119.950 118.600 -0.291 0.000 2.563 22 c HA 0.852 5.422 4.570 -0.000 0.000 0.314 22 c C -0.255 173.585 174.090 -0.418 0.000 1.199 22 c CA -0.755 55.272 56.329 -0.503 0.000 1.564 22 c CB 0.715 42.619 42.510 -1.010 0.000 2.173 22 c HN 0.743 nan 8.230 nan 0.000 0.485 23 A N 2.391 125.060 122.820 -0.251 0.000 2.335 23 A HA 0.675 4.995 4.320 -0.000 0.000 0.304 23 A C -0.885 176.585 177.584 -0.189 0.000 1.118 23 A CA -0.402 51.550 52.037 -0.141 0.000 0.757 23 A CB 0.634 19.546 19.000 -0.147 0.000 1.188 23 A HN 0.918 nan 8.150 nan 0.000 0.460 24 L N 1.974 123.177 121.223 -0.034 0.000 2.477 24 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 24 L C 0.033 176.717 176.870 -0.311 0.000 1.157 24 L CA 0.842 55.593 54.840 -0.149 0.000 0.889 24 L CB -0.004 42.028 42.059 -0.044 0.000 1.158 24 L HN 0.620 nan 8.230 nan 0.000 0.473 25 K N 3.453 123.532 120.400 -0.536 0.000 2.267 25 K HA 0.499 4.818 4.320 -0.000 0.000 0.246 25 K C 0.161 176.553 176.600 -0.347 0.000 0.954 25 K CA -0.534 55.437 56.287 -0.528 0.000 0.824 25 K CB 1.245 33.181 32.500 -0.941 0.000 1.167 25 K HN 0.586 nan 8.250 nan 0.000 0.431 26 N N -0.382 118.223 118.700 -0.158 0.000 2.741 26 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 26 N C -1.602 173.823 175.510 -0.142 0.000 1.115 26 N CA 1.214 54.228 53.050 -0.060 0.000 0.724 26 N CB -0.934 37.611 38.487 0.097 0.000 1.090 26 N HN 0.528 nan 8.380 nan 0.000 0.558 27 A N -0.693 121.986 122.820 -0.235 0.000 2.332 27 A HA 0.795 5.115 4.320 -0.000 0.000 0.300 27 A C 0.968 178.406 177.584 -0.242 0.000 1.153 27 A CA 0.156 51.979 52.037 -0.356 0.000 0.764 27 A CB 1.345 19.933 19.000 -0.687 0.000 1.174 27 A HN 0.250 nan 8.150 nan 0.000 0.467 28 A N 1.878 124.595 122.820 -0.171 0.000 2.167 28 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 28 A C 0.540 178.074 177.584 -0.083 0.000 1.151 28 A CA 0.571 52.549 52.037 -0.098 0.000 0.735 28 A CB -0.238 18.728 19.000 -0.056 0.000 0.802 28 A HN 0.769 nan 8.150 nan 0.000 0.467 29 D N 0.990 121.317 120.400 -0.122 0.000 2.329 29 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 29 D C -0.970 175.330 176.300 -0.000 0.000 1.111 29 D CA -0.293 53.696 54.000 -0.019 0.000 0.941 29 D CB 0.586 41.436 40.800 0.084 0.000 1.169 29 D HN 0.116 nan 8.370 nan 0.000 0.441 30 D N 1.022 121.456 120.400 0.057 0.000 2.389 30 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 30 D C 0.238 176.593 176.300 0.091 0.000 1.128 30 D CA -0.192 53.837 54.000 0.048 0.000 0.884 30 D CB 1.187 42.010 40.800 0.039 0.000 1.194 30 D HN 0.179 nan 8.370 nan 0.000 0.441 31 L N 3.517 124.770 121.223 0.050 0.000 2.530 31 L HA -0.049 4.291 4.340 -0.000 0.000 0.273 31 L C 1.331 178.215 176.870 0.023 0.000 1.141 31 L CA 0.204 55.069 54.840 0.042 0.000 0.905 31 L CB 0.491 42.529 42.059 -0.035 0.000 1.202 31 L HN 0.350 nan 8.230 nan 0.000 0.473 32 E N 4.717 124.944 120.200 0.046 0.000 2.201 32 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 32 E C 0.276 176.869 176.600 -0.012 0.000 0.957 32 E CA 0.435 56.846 56.400 0.018 0.000 0.858 32 E CB 0.517 30.233 29.700 0.025 0.000 0.816 32 E HN 0.657 nan 8.360 nan 0.000 0.475 33 R N -0.092 120.406 120.500 -0.004 0.000 2.710 33 R HA 0.454 4.794 4.340 -0.000 0.000 0.270 33 R C -1.218 175.072 176.300 -0.017 0.000 1.021 33 R CA -0.550 55.529 56.100 -0.034 0.000 0.889 33 R CB 1.366 31.617 30.300 -0.081 0.000 1.243 33 R HN -0.071 nan 8.270 nan 0.000 0.464 34 T N -0.879 113.636 114.554 -0.065 0.000 2.893 34 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 34 T C -1.099 173.607 174.700 0.009 0.000 1.027 34 T CA -0.784 61.235 62.100 -0.136 0.000 0.988 34 T CB 1.983 70.660 68.868 -0.318 0.000 1.043 34 T HN 0.526 nan 8.240 nan 0.000 0.461 35 D N 0.297 120.669 120.400 -0.047 0.000 2.547 35 D HA 0.697 5.336 4.640 -0.000 0.000 0.231 35 D C -1.481 174.543 176.300 -0.459 0.000 1.099 35 D CA -0.232 53.705 54.000 -0.105 0.000 0.901 35 D CB 1.550 42.384 40.800 0.057 0.000 1.478 35 D HN 0.643 nan 8.370 nan 0.000 0.471 36 W N 0.780 121.951 121.300 -0.215 0.000 2.998 36 W HA 0.576 5.235 4.660 -0.000 0.000 0.335 36 W C -1.102 175.156 176.519 -0.436 0.000 1.110 36 W CA -0.678 56.578 57.345 -0.148 0.000 1.230 36 W CB 1.202 30.635 29.460 -0.046 0.000 1.405 36 W HN 0.191 nan 8.180 nan 0.000 0.493 37 Y N 2.086 122.530 120.300 0.240 0.000 2.504 37 Y HA 0.588 5.138 4.550 -0.000 0.000 0.344 37 Y C 0.013 175.923 175.900 0.016 0.000 1.023 37 Y CA -1.532 56.622 58.100 0.090 0.000 1.020 37 Y CB 2.355 40.842 38.460 0.046 0.000 1.282 37 Y HN 0.375 nan 8.280 nan 0.000 0.454 38 R N 0.560 121.096 120.500 0.060 0.000 2.651 38 R HA 0.762 5.102 4.340 -0.000 0.000 0.278 38 R C -1.922 174.275 176.300 -0.172 0.000 1.010 38 R CA -0.858 55.075 56.100 -0.278 0.000 0.896 38 R CB 2.096 32.029 30.300 -0.612 0.000 1.211 38 R HN 0.578 nan 8.270 nan 0.000 0.456 39 T N 2.743 117.171 114.554 -0.210 0.000 2.892 39 T HA 0.380 4.730 4.350 -0.000 0.000 0.311 39 T C -0.559 174.074 174.700 -0.111 0.000 1.033 39 T CA -0.379 61.658 62.100 -0.106 0.000 0.991 39 T CB 1.311 70.145 68.868 -0.056 0.000 0.981 39 T HN 0.768 nan 8.240 nan 0.000 0.457 40 T N 0.282 114.791 114.554 -0.075 0.000 2.831 40 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 40 T C 1.191 175.892 174.700 0.001 0.000 1.070 40 T CA -0.975 61.102 62.100 -0.038 0.000 1.010 40 T CB 0.843 69.691 68.868 -0.033 0.000 1.264 40 T HN 0.244 nan 8.240 nan 0.000 0.532 41 L N 0.487 121.724 121.223 0.024 0.000 2.275 41 L HA 0.187 4.527 4.340 -0.000 0.000 0.215 41 L C 2.817 179.702 176.870 0.025 0.000 1.119 41 L CA 1.366 56.221 54.840 0.025 0.000 0.790 41 L CB -0.771 41.309 42.059 0.033 0.000 0.919 41 L HN 0.993 nan 8.230 nan 0.000 0.443 42 G N -0.689 108.130 108.800 0.031 0.000 2.394 42 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 42 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 42 G C 0.792 175.708 174.900 0.027 0.000 1.165 42 G CA 0.762 45.883 45.100 0.035 0.000 0.784 42 G HN 0.435 nan 8.290 nan 0.000 0.535 43 S N -1.313 114.399 115.700 0.020 0.000 2.638 43 S HA 0.479 4.948 4.470 -0.000 0.000 0.302 43 S C 1.340 175.945 174.600 0.009 0.000 1.096 43 S CA 0.532 58.742 58.200 0.016 0.000 0.953 43 S CB 1.687 64.898 63.200 0.018 0.000 1.107 43 S HN 0.286 nan 8.310 nan 0.000 0.503 44 T N 0.673 115.233 114.554 0.009 0.000 2.643 44 T HA -0.009 4.341 4.350 -0.000 0.000 0.264 44 T C 0.777 175.478 174.700 0.002 0.000 1.045 44 T CA 0.855 62.959 62.100 0.006 0.000 1.155 44 T CB -0.967 67.904 68.868 0.006 0.000 0.863 44 T HN 0.680 nan 8.240 nan 0.000 0.420 45 N N 1.063 119.765 118.700 0.004 0.000 2.530 45 N HA 0.237 4.977 4.740 -0.000 0.000 0.283 45 N C -0.510 175.001 175.510 0.002 0.000 1.238 45 N CA -0.647 52.403 53.050 0.001 0.000 0.971 45 N CB 1.234 39.722 38.487 0.003 0.000 1.195 45 N HN 0.437 nan 8.380 nan 0.000 0.583 46 E N 0.925 121.124 120.200 -0.001 0.000 2.415 46 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 46 E C -0.754 175.882 176.600 0.060 0.000 0.995 46 E CA 0.206 56.613 56.400 0.012 0.000 0.915 46 E CB 0.430 30.117 29.700 -0.021 0.000 0.951 46 E HN 0.361 nan 8.360 nan 0.000 0.449 47 Q N 3.473 123.331 119.800 0.096 0.000 2.394 47 Q HA 0.371 4.711 4.340 -0.000 0.000 0.273 47 Q C -1.035 175.083 176.000 0.196 0.000 1.089 47 Q CA -1.108 54.772 55.803 0.128 0.000 0.812 47 Q CB 1.731 30.501 28.738 0.054 0.000 1.353 47 Q HN 0.254 nan 8.270 nan 0.000 0.438 48 K N 2.808 123.295 120.400 0.144 0.000 2.312 48 K HA 0.258 4.578 4.320 -0.000 0.000 0.287 48 K C -0.443 176.065 176.600 -0.153 0.000 1.062 48 K CA -0.383 55.814 56.287 -0.151 0.000 0.934 48 K CB 0.493 32.898 32.500 -0.159 0.000 1.027 48 K HN 0.595 nan 8.250 nan 0.000 0.478 49 I N 3.125 123.568 120.570 -0.211 0.000 2.598 49 I HA -0.071 4.099 4.170 -0.000 0.000 0.284 49 I C 0.595 176.570 176.117 -0.236 0.000 1.140 49 I CA 0.133 61.260 61.300 -0.287 0.000 1.420 49 I CB 1.142 38.929 38.000 -0.356 0.000 1.387 49 I HN 0.546 nan 8.210 nan 0.000 0.553 50 S N 7.977 123.548 115.700 -0.214 0.000 2.409 50 S HA 0.281 4.751 4.470 -0.000 0.000 0.308 50 S C 0.182 174.744 174.600 -0.063 0.000 1.080 50 S CA -0.889 57.253 58.200 -0.096 0.000 1.081 50 S CB -0.216 62.964 63.200 -0.034 0.000 1.009 50 S HN 0.313 nan 8.310 nan 0.000 0.502 51 I N 4.501 125.052 120.570 -0.032 0.000 2.845 51 I HA 0.286 4.456 4.170 -0.000 0.000 0.296 51 I C 1.259 177.424 176.117 0.080 0.000 1.216 51 I CA 1.048 62.369 61.300 0.035 0.000 1.438 51 I CB -0.826 37.195 38.000 0.036 0.000 1.342 51 I HN 0.860 nan 8.210 nan 0.000 0.577 52 G N 2.972 111.849 108.800 0.129 0.000 2.353 52 G HA2 0.485 4.445 3.960 -0.000 0.000 0.308 52 G HA3 0.485 4.445 3.960 -0.000 0.000 0.308 52 G C 0.021 174.984 174.900 0.106 0.000 1.418 52 G CA 0.098 45.256 45.100 0.097 0.000 0.966 52 G HN 1.147 nan 8.290 nan 0.000 0.638 53 G N 0.443 109.266 108.800 0.038 0.000 2.702 53 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.342 53 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.342 53 G C 1.439 176.288 174.900 -0.085 0.000 1.258 53 G CA 1.842 46.934 45.100 -0.014 0.000 0.990 53 G HN 1.407 nan 8.290 nan 0.000 0.548 54 R N -0.721 119.657 120.500 -0.204 0.000 2.185 54 R HA -0.061 4.279 4.340 -0.000 0.000 0.247 54 R C 0.421 176.439 176.300 -0.469 0.000 1.159 54 R CA 1.573 57.424 56.100 -0.416 0.000 0.988 54 R CB -0.252 29.608 30.300 -0.732 0.000 0.871 54 R HN 0.499 nan 8.270 nan 0.000 0.458 55 Y N -0.899 119.366 120.300 -0.058 0.000 2.328 55 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 55 Y C -0.361 175.480 175.900 -0.099 0.000 0.966 55 Y CA -1.100 56.943 58.100 -0.096 0.000 1.136 55 Y CB 1.845 40.252 38.460 -0.087 0.000 1.170 55 Y HN -0.275 nan 8.280 nan 0.000 0.470 56 V N 3.479 123.394 119.914 0.001 0.000 2.487 56 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 56 V C -0.858 175.192 176.094 -0.073 0.000 1.028 56 V CA -0.472 61.812 62.300 -0.027 0.000 0.860 56 V CB 1.707 33.512 31.823 -0.030 0.000 0.991 56 V HN 0.874 nan 8.190 nan 0.000 0.427 57 E N 3.663 123.840 120.200 -0.038 0.000 2.166 57 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 57 E C -0.946 175.683 176.600 0.049 0.000 0.941 57 E CA -0.551 55.841 56.400 -0.013 0.000 0.784 57 E CB 1.705 31.444 29.700 0.065 0.000 1.115 57 E HN 0.856 nan 8.360 nan 0.000 0.399 58 T N 2.999 117.598 114.554 0.076 0.000 2.786 58 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 58 T C -0.648 174.156 174.700 0.174 0.000 0.992 58 T CA -0.555 61.601 62.100 0.092 0.000 0.954 58 T CB 1.151 70.054 68.868 0.059 0.000 0.934 58 T HN 0.155 nan 8.240 nan 0.000 0.440 59 V N 3.884 123.894 119.914 0.159 0.000 2.495 59 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 59 V C -0.085 176.083 176.094 0.123 0.000 1.031 59 V CA -0.979 61.436 62.300 0.192 0.000 0.871 59 V CB 1.848 33.758 31.823 0.145 0.000 0.988 59 V HN 0.781 nan 8.190 nan 0.000 0.432 60 N N 3.564 122.347 118.700 0.137 0.000 2.800 60 N HA 0.282 5.022 4.740 -0.000 0.000 0.240 60 N C 0.841 176.394 175.510 0.072 0.000 1.096 60 N CA -0.338 52.765 53.050 0.088 0.000 0.877 60 N CB 0.922 39.458 38.487 0.081 0.000 1.138 60 N HN 0.568 nan 8.380 nan 0.000 0.509 61 K N 0.719 121.145 120.400 0.044 0.000 2.218 61 K HA -0.103 4.216 4.320 -0.000 0.000 0.205 61 K C 1.579 178.191 176.600 0.020 0.000 1.046 61 K CA 1.445 57.745 56.287 0.022 0.000 0.933 61 K CB 0.142 32.648 32.500 0.010 0.000 0.728 61 K HN 0.535 nan 8.250 nan 0.000 0.454 62 G N 0.674 109.487 108.800 0.023 0.000 2.404 62 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.214 62 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.214 62 G C 1.360 176.267 174.900 0.011 0.000 1.189 62 G CA 0.947 46.056 45.100 0.014 0.000 0.789 62 G HN 0.407 nan 8.290 nan 0.000 0.533 63 S N -0.422 115.290 115.700 0.020 0.000 2.605 63 S HA 0.196 4.666 4.470 -0.000 0.000 0.217 63 S C 1.044 175.656 174.600 0.020 0.000 0.958 63 S CA 0.689 58.897 58.200 0.014 0.000 0.919 63 S CB -0.087 63.123 63.200 0.017 0.000 0.780 63 S HN 0.450 nan 8.310 nan 0.000 0.507 64 K N 0.956 121.377 120.400 0.035 0.000 3.193 64 K HA -0.180 4.140 4.320 -0.000 0.000 0.294 64 K C 0.155 176.856 176.600 0.168 0.000 1.185 64 K CA 0.877 57.199 56.287 0.058 0.000 0.866 64 K CB -2.525 29.973 32.500 -0.003 0.000 1.227 64 K HN 0.771 nan 8.250 nan 0.000 0.467 65 S N 0.372 116.179 115.700 0.178 0.000 2.713 65 S HA 0.820 5.290 4.470 -0.000 0.000 0.283 65 S C -0.112 174.770 174.600 0.470 0.000 1.161 65 S CA -0.693 57.651 58.200 0.240 0.000 0.999 65 S CB 1.012 64.262 63.200 0.083 0.000 1.039 65 S HN 0.489 nan 8.310 nan 0.000 0.548 66 F N -1.804 118.202 119.950 0.093 0.000 2.680 66 F HA 0.656 5.183 4.527 0.000 0.000 0.315 66 F C -0.789 175.174 175.800 0.273 0.000 1.099 66 F CA -0.907 57.195 58.000 0.170 0.000 1.033 66 F CB 0.675 39.797 39.000 0.204 0.000 1.285 66 F HN 0.827 nan 8.300 nan 0.000 0.457 67 S N 2.822 118.668 115.700 0.243 0.000 2.634 67 S HA 0.910 5.380 4.470 -0.000 0.000 0.296 67 S C -1.787 172.756 174.600 -0.095 0.000 1.104 67 S CA -0.809 57.438 58.200 0.080 0.000 0.920 67 S CB 2.227 65.426 63.200 -0.002 0.000 1.111 67 S HN 1.292 nan 8.310 nan 0.000 0.493 68 L N 1.043 121.985 121.223 -0.468 0.000 2.385 68 L HA 0.764 5.104 4.340 -0.000 0.000 0.273 68 L C -0.688 175.941 176.870 -0.401 0.000 0.990 68 L CA -0.557 53.841 54.840 -0.737 0.000 0.821 68 L CB 1.993 43.014 42.059 -1.730 0.000 1.279 68 L HN 0.961 nan 8.230 nan 0.000 0.412 69 R N 5.004 125.347 120.500 -0.261 0.000 2.480 69 R HA 0.726 5.066 4.340 -0.000 0.000 0.306 69 R C -1.598 174.614 176.300 -0.146 0.000 0.958 69 R CA -0.421 55.575 56.100 -0.175 0.000 0.861 69 R CB 1.099 31.325 30.300 -0.122 0.000 1.171 69 R HN 0.771 nan 8.270 nan 0.000 0.445 70 I N 4.853 125.332 120.570 -0.153 0.000 2.362 70 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 70 I C 0.218 176.225 176.117 -0.183 0.000 0.994 70 I CA -0.801 60.398 61.300 -0.169 0.000 1.158 70 I CB 1.672 39.601 38.000 -0.118 0.000 1.315 70 I HN 0.477 nan 8.210 nan 0.000 0.451 71 R N 4.233 124.600 120.500 -0.222 0.000 2.500 71 R HA 0.252 4.592 4.340 -0.000 0.000 0.277 71 R C -0.238 175.970 176.300 -0.154 0.000 1.026 71 R CA -0.658 55.345 56.100 -0.162 0.000 1.058 71 R CB 0.619 30.832 30.300 -0.144 0.000 1.078 71 R HN 0.587 nan 8.270 nan 0.000 0.509 72 D N 1.420 121.758 120.400 -0.104 0.000 2.739 72 D HA -0.143 4.497 4.640 -0.000 0.000 0.240 72 D C -0.532 175.726 176.300 -0.069 0.000 1.114 72 D CA 0.491 54.442 54.000 -0.081 0.000 0.695 72 D CB -0.502 40.244 40.800 -0.091 0.000 1.078 72 D HN 0.392 nan 8.370 nan 0.000 0.434 73 L N 0.110 121.298 121.223 -0.058 0.000 2.499 73 L HA 0.127 4.467 4.340 -0.000 0.000 0.281 73 L C 1.332 178.196 176.870 -0.010 0.000 1.234 73 L CA 0.738 55.559 54.840 -0.031 0.000 0.839 73 L CB 0.332 42.375 42.059 -0.026 0.000 1.104 73 L HN 0.037 nan 8.230 nan 0.000 0.500 74 R N -0.158 120.349 120.500 0.012 0.000 2.867 74 R HA 0.289 4.629 4.340 -0.000 0.000 0.268 74 R C 0.801 177.122 176.300 0.035 0.000 1.014 74 R CA -0.627 55.484 56.100 0.018 0.000 0.946 74 R CB 1.310 31.622 30.300 0.020 0.000 1.208 74 R HN 0.404 nan 8.270 nan 0.000 0.477 75 V N -1.155 118.778 119.914 0.031 0.000 2.392 75 V HA -0.240 3.879 4.120 -0.000 0.000 0.249 75 V C 1.184 177.309 176.094 0.053 0.000 1.059 75 V CA 1.822 64.145 62.300 0.039 0.000 1.051 75 V CB -0.574 31.267 31.823 0.030 0.000 0.658 75 V HN 0.718 nan 8.190 nan 0.000 0.455 76 E N 0.940 121.171 120.200 0.051 0.000 2.273 76 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 76 E C 1.723 178.377 176.600 0.089 0.000 1.002 76 E CA 1.544 57.980 56.400 0.059 0.000 0.828 76 E CB -0.464 29.268 29.700 0.053 0.000 0.747 76 E HN 0.684 nan 8.360 nan 0.000 0.491 77 D N 0.014 120.482 120.400 0.115 0.000 2.355 77 D HA 0.029 4.669 4.640 -0.000 0.000 0.218 77 D C -0.058 176.394 176.300 0.254 0.000 1.004 77 D CA 0.280 54.399 54.000 0.199 0.000 0.880 77 D CB -0.001 40.914 40.800 0.193 0.000 0.911 77 D HN -0.038 nan 8.370 nan 0.000 0.528 78 S N 0.223 116.021 115.700 0.164 0.000 2.552 78 S HA 0.447 4.917 4.470 -0.000 0.000 0.289 78 S C 0.810 175.501 174.600 0.152 0.000 1.304 78 S CA 0.332 58.629 58.200 0.162 0.000 1.063 78 S CB 1.182 64.439 63.200 0.096 0.000 0.848 78 S HN 0.439 nan 8.310 nan 0.000 0.499 79 G N 1.820 110.731 108.800 0.186 0.000 2.345 79 G HA2 0.295 4.255 3.960 -0.000 0.000 0.285 79 G HA3 0.295 4.255 3.960 -0.000 0.000 0.285 79 G C -1.304 173.672 174.900 0.125 0.000 1.297 79 G CA -0.930 44.221 45.100 0.084 0.000 0.875 79 G HN 0.595 nan 8.290 nan 0.000 0.506 80 T N 0.968 115.528 114.554 0.011 0.000 2.744 80 T HA 0.597 4.946 4.350 -0.000 0.000 0.291 80 T C -1.235 173.462 174.700 -0.005 0.000 0.957 80 T CA 0.228 62.372 62.100 0.074 0.000 1.002 80 T CB 0.711 69.607 68.868 0.047 0.000 0.919 80 T HN 0.361 nan 8.240 nan 0.000 0.468 81 Y N 2.330 122.707 120.300 0.129 0.000 2.335 81 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 81 Y C 0.654 176.669 175.900 0.191 0.000 0.977 81 Y CA -0.979 57.232 58.100 0.186 0.000 1.114 81 Y CB 1.395 39.984 38.460 0.215 0.000 1.182 81 Y HN 0.355 nan 8.280 nan 0.000 0.463 82 K N 3.299 123.888 120.400 0.314 0.000 2.345 82 K HA 0.562 4.882 4.320 -0.000 0.000 0.255 82 K C -0.965 175.695 176.600 0.101 0.000 0.934 82 K CA -0.788 55.618 56.287 0.198 0.000 0.801 82 K CB 1.644 34.223 32.500 0.132 0.000 1.137 82 K HN 0.774 nan 8.250 nan 0.000 0.424 83 c N 0.002 118.496 118.600 -0.176 0.000 2.463 83 c HA 0.786 5.356 4.570 -0.000 0.000 0.380 83 c C 0.774 174.726 174.090 -0.230 0.000 1.264 83 c CA -0.646 55.294 56.329 -0.649 0.000 2.161 83 c CB 0.063 41.844 42.510 -1.215 0.000 2.515 83 c HN 0.857 nan 8.230 nan 0.000 0.565 84 G N 1.761 110.466 108.800 -0.157 0.000 2.478 84 G HA2 0.712 4.672 3.960 -0.000 0.000 0.317 84 G HA3 0.712 4.672 3.960 -0.000 0.000 0.317 84 G C -0.542 174.258 174.900 -0.166 0.000 1.259 84 G CA -0.272 44.775 45.100 -0.089 0.000 0.933 84 G HN 1.499 nan 8.290 nan 0.000 0.478 85 A N 2.029 124.671 122.820 -0.295 0.000 2.330 85 A HA 0.837 5.157 4.320 -0.000 0.000 0.327 85 A C -1.484 175.768 177.584 -0.553 0.000 1.155 85 A CA -0.626 51.250 52.037 -0.269 0.000 0.803 85 A CB 0.941 19.930 19.000 -0.018 0.000 1.208 85 A HN 0.669 nan 8.150 nan 0.000 0.477 86 Y N 1.010 121.243 120.300 -0.111 0.000 2.391 86 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 86 Y C -0.407 175.410 175.900 -0.138 0.000 0.965 86 Y CA -0.724 57.227 58.100 -0.249 0.000 1.067 86 Y CB 1.761 40.103 38.460 -0.197 0.000 1.199 86 Y HN 0.705 nan 8.280 nan 0.000 0.450 87 F N -0.331 119.653 119.950 0.057 0.000 2.613 87 F HA 0.914 5.441 4.527 -0.000 0.000 0.314 87 F C -0.382 175.431 175.800 0.021 0.000 1.075 87 F CA -1.154 56.854 58.000 0.013 0.000 0.945 87 F CB 1.707 40.694 39.000 -0.022 0.000 1.310 87 F HN 0.367 nan 8.300 nan 0.000 0.467 100 G N -0.724 107.778 108.800 -0.496 0.000 2.677 100 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 100 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 100 G C -2.025 172.624 174.900 -0.417 0.000 1.435 100 G CA -0.341 44.347 45.100 -0.687 0.000 0.826 100 G HN 0.605 nan 8.290 nan 0.000 0.491 101 E N -0.151 119.818 120.200 -0.385 0.000 2.304 101 E HA 0.468 4.818 4.350 -0.000 0.000 0.277 101 E C -0.792 175.738 176.600 -0.116 0.000 0.898 101 E CA -0.628 55.709 56.400 -0.105 0.000 0.764 101 E CB 1.713 31.494 29.700 0.135 0.000 1.216 101 E HN 0.354 nan 8.360 nan 0.000 0.419 102 K N 1.672 122.038 120.400 -0.057 0.000 2.123 102 K HA 0.622 4.942 4.320 -0.000 0.000 0.259 102 K C 0.150 176.763 176.600 0.021 0.000 0.960 102 K CA -0.891 55.375 56.287 -0.034 0.000 0.872 102 K CB 1.788 34.272 32.500 -0.028 0.000 1.079 102 K HN 0.619 nan 8.250 nan 0.000 0.440 103 G N 0.035 108.840 108.800 0.009 0.000 2.537 103 G HA2 0.306 4.266 3.960 -0.000 0.000 0.273 103 G HA3 0.306 4.266 3.960 -0.000 0.000 0.273 103 G C 0.827 175.766 174.900 0.065 0.000 1.189 103 G CA -0.189 44.936 45.100 0.042 0.000 0.881 103 G HN 0.643 nan 8.290 nan 0.000 0.535 104 A N -0.314 122.561 122.820 0.091 0.000 1.972 104 A HA 0.481 4.801 4.320 -0.000 0.000 0.219 104 A C 1.538 179.169 177.584 0.079 0.000 1.169 104 A CA 1.916 54.001 52.037 0.079 0.000 0.635 104 A CB -0.782 18.268 19.000 0.083 0.000 0.810 104 A HN 2.526 nan 8.150 nan 0.000 0.446 105 G N -3.510 105.347 108.800 0.095 0.000 2.406 105 G HA2 0.306 4.266 3.960 -0.000 0.000 0.680 105 G HA3 0.306 4.266 3.960 -0.000 0.000 0.680 105 G C -0.658 174.323 174.900 0.135 0.000 1.338 105 G CA -0.385 44.791 45.100 0.126 0.000 0.941 105 G HN 0.603 nan 8.290 nan 0.000 0.633 106 T N 0.281 114.946 114.554 0.185 0.000 2.812 106 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 106 T C 0.039 174.857 174.700 0.196 0.000 0.990 106 T CA -0.473 61.724 62.100 0.161 0.000 0.960 106 T CB 1.874 70.831 68.868 0.147 0.000 0.948 106 T HN 0.932 nan 8.240 nan 0.000 0.438 107 V N 4.769 124.767 119.914 0.139 0.000 2.348 107 V HA 0.365 4.485 4.120 -0.000 0.000 0.270 107 V C -0.227 175.946 176.094 0.131 0.000 1.037 107 V CA -0.698 61.687 62.300 0.141 0.000 0.872 107 V CB 0.796 32.675 31.823 0.093 0.000 1.002 107 V HN 0.654 nan 8.190 nan 0.000 0.464 108 L N 5.833 127.167 121.223 0.185 0.000 2.272 108 L HA 0.695 5.035 4.340 -0.000 0.000 0.289 108 L C 0.170 177.111 176.870 0.119 0.000 1.032 108 L CA 0.482 55.402 54.840 0.134 0.000 0.810 108 L CB 1.740 43.890 42.059 0.152 0.000 1.205 108 L HN 0.704 nan 8.230 nan 0.000 0.422 109 T N 4.538 119.136 114.554 0.072 0.000 2.797 109 T HA 0.659 5.009 4.350 -0.000 0.000 0.279 109 T C -0.924 173.802 174.700 0.043 0.000 0.991 109 T CA -0.540 61.596 62.100 0.061 0.000 0.979 109 T CB 1.023 69.919 68.868 0.048 0.000 0.943 109 T HN 0.388 nan 8.240 nan 0.000 0.444 110 V N 6.468 126.409 119.914 0.045 0.000 2.328 110 V HA 0.443 4.563 4.120 -0.000 0.000 0.278 110 V C 0.528 176.636 176.094 0.023 0.000 1.021 110 V CA -1.023 61.295 62.300 0.030 0.000 0.838 110 V CB 1.170 33.014 31.823 0.034 0.000 0.999 110 V HN 0.808 nan 8.190 nan 0.000 0.447 111 K N 3.268 123.677 120.400 0.016 0.000 2.368 111 K HA 0.584 4.904 4.320 -0.000 0.000 0.282 111 K C 0.334 176.940 176.600 0.010 0.000 1.035 111 K CA 0.137 56.431 56.287 0.013 0.000 0.973 111 K CB 1.636 34.142 32.500 0.009 0.000 0.957 111 K HN 0.816 nan 8.250 nan 0.000 0.474 112 A N 2.839 125.665 122.820 0.011 0.000 2.951 112 A HA 0.806 5.126 4.320 -0.000 0.000 0.239 112 A C -0.517 177.071 177.584 0.006 0.000 1.623 112 A CA 0.048 52.090 52.037 0.008 0.000 0.868 112 A CB 0.467 19.473 19.000 0.010 0.000 1.712 112 A HN 0.746 nan 8.150 nan 0.000 0.558 113 A N 0.000 122.823 122.820 0.005 0.000 2.254 113 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 113 A CA 0.000 52.039 52.037 0.004 0.000 0.836 113 A CB 0.000 19.001 19.000 0.002 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486