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 1y0h_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPVAVIARFM PRPDARSALR ALLDAMITPT RAEDGCRSYD LYESADGGEL DATA SEQUENCE VLFERYRSRI ALDEHRGSPH YLNYRAQVGE LLTRPVAVTV LAPLDEAS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.023 0.000 1.055 4 S CA 0.000 58.210 58.200 0.017 0.000 1.107 4 S CB 0.000 63.209 63.200 0.015 0.000 0.593 5 P HA 0.664 nan 4.420 nan 0.000 0.274 5 P C -0.841 176.484 177.300 0.041 0.000 1.256 5 P CA -0.403 62.718 63.100 0.035 0.000 0.795 5 P CB 1.162 32.877 31.700 0.024 0.000 1.038 6 V N -0.556 119.393 119.914 0.060 0.000 3.049 6 V HA 0.798 4.910 4.120 -0.013 0.000 0.309 6 V C -1.291 174.842 176.094 0.065 0.000 1.148 6 V CA -0.719 61.623 62.300 0.070 0.000 0.990 6 V CB 1.943 33.812 31.823 0.078 0.000 1.039 6 V HN 0.814 nan 8.190 nan 0.000 0.430 7 A N 4.002 126.849 122.820 0.044 0.000 2.479 7 A HA 0.982 5.294 4.320 -0.013 0.000 0.296 7 A C -1.543 176.061 177.584 0.034 0.000 1.121 7 A CA -0.619 51.389 52.037 -0.048 0.000 0.743 7 A CB 2.260 21.198 19.000 -0.102 0.000 1.323 7 A HN 1.190 nan 8.150 nan 0.000 0.415 8 V N 0.999 120.903 119.914 -0.018 0.000 2.760 8 V HA 0.435 4.547 4.120 -0.013 0.000 0.309 8 V C -0.827 175.350 176.094 0.138 0.000 1.077 8 V CA -0.165 62.190 62.300 0.091 0.000 0.910 8 V CB 1.694 33.608 31.823 0.151 0.000 1.008 8 V HN 0.733 nan 8.190 nan 0.000 0.424 9 I N 3.535 124.221 120.570 0.194 0.000 2.339 9 I HA 0.748 4.911 4.170 -0.013 0.000 0.290 9 I C 0.291 176.467 176.117 0.098 0.000 0.994 9 I CA -0.383 61.042 61.300 0.209 0.000 1.191 9 I CB 1.723 39.823 38.000 0.166 0.000 1.343 9 I HN 0.744 nan 8.210 nan 0.000 0.458 10 A N 7.406 130.276 122.820 0.082 0.000 2.319 10 A HA 0.746 5.058 4.320 -0.013 0.000 0.310 10 A C -0.495 176.973 177.584 -0.193 0.000 1.152 10 A CA -0.686 51.302 52.037 -0.082 0.000 0.783 10 A CB 0.807 19.800 19.000 -0.011 0.000 1.184 10 A HN 0.730 nan 8.150 nan 0.000 0.474 11 R N 1.373 121.668 120.500 -0.341 0.000 2.445 11 R HA 0.608 4.940 4.340 -0.013 0.000 0.308 11 R C -1.777 174.284 176.300 -0.399 0.000 0.961 11 R CA -0.249 55.725 56.100 -0.209 0.000 0.862 11 R CB 1.630 31.888 30.300 -0.070 0.000 1.144 11 R HN 0.605 nan 8.270 nan 0.000 0.447 12 F N 2.561 122.556 119.950 0.076 0.000 2.477 12 F HA 0.404 4.923 4.527 -0.013 0.000 0.335 12 F C -0.153 175.681 175.800 0.056 0.000 1.130 12 F CA -1.046 57.000 58.000 0.076 0.000 0.948 12 F CB 1.721 40.777 39.000 0.093 0.000 1.154 12 F HN 0.194 nan 8.300 nan 0.000 0.439 13 M N 6.153 125.867 119.600 0.189 0.000 2.131 13 M HA 0.324 4.797 4.480 -0.013 0.000 0.345 13 M C -2.571 173.799 176.300 0.117 0.000 1.060 13 M CA -2.380 52.994 55.300 0.124 0.000 1.011 13 M CB 0.438 33.081 32.600 0.071 0.000 1.328 13 M HN 0.119 nan 8.290 nan 0.000 0.396 14 P HA 0.139 nan 4.420 nan 0.000 0.274 14 P C -0.309 177.025 177.300 0.058 0.000 1.231 14 P CA -0.430 62.721 63.100 0.086 0.000 0.790 14 P CB 0.780 32.522 31.700 0.071 0.000 0.951 15 R N 3.329 123.857 120.500 0.046 0.000 2.640 15 R HA 0.013 4.346 4.340 -0.013 0.000 0.270 15 R C -1.316 175.001 176.300 0.028 0.000 1.024 15 R CA -0.837 55.282 56.100 0.032 0.000 1.085 15 R CB -0.235 30.080 30.300 0.025 0.000 0.963 15 R HN 0.351 nan 8.270 nan 0.000 0.426 16 P HA -0.232 nan 4.420 nan 0.000 0.216 16 P C 0.417 177.727 177.300 0.017 0.000 1.157 16 P CA 1.570 64.682 63.100 0.021 0.000 0.880 16 P CB 0.023 31.733 31.700 0.017 0.000 0.791 17 D N -0.638 119.771 120.400 0.015 0.000 2.348 17 D HA -0.061 4.571 4.640 -0.013 0.000 0.216 17 D C 1.240 177.546 176.300 0.011 0.000 0.970 17 D CA 0.971 54.978 54.000 0.011 0.000 0.889 17 D CB -0.436 40.370 40.800 0.009 0.000 0.912 17 D HN 0.150 nan 8.370 nan 0.000 0.524 18 A N 0.114 122.943 122.820 0.015 0.000 2.390 18 A HA 0.211 4.523 4.320 -0.013 0.000 0.232 18 A C 2.056 179.650 177.584 0.016 0.000 1.233 18 A CA -0.384 51.661 52.037 0.015 0.000 0.907 18 A CB -0.135 18.876 19.000 0.018 0.000 0.967 18 A HN 0.030 nan 8.150 nan 0.000 0.512 19 R N -0.012 120.499 120.500 0.018 0.000 2.083 19 R HA -0.100 4.232 4.340 -0.013 0.000 0.237 19 R C 2.203 178.507 176.300 0.007 0.000 1.137 19 R CA 1.810 57.920 56.100 0.017 0.000 0.951 19 R CB -0.386 29.926 30.300 0.020 0.000 0.851 19 R HN 0.421 nan 8.270 nan 0.000 0.434 20 S N 0.740 116.443 115.700 0.005 0.000 2.359 20 S HA -0.168 4.294 4.470 -0.013 0.000 0.224 20 S C 2.119 176.717 174.600 -0.003 0.000 1.035 20 S CA 1.329 59.530 58.200 0.001 0.000 1.018 20 S CB -0.256 62.945 63.200 0.002 0.000 0.876 20 S HN 0.508 nan 8.310 nan 0.000 0.448 21 A N 1.165 123.985 122.820 -0.001 0.000 1.902 21 A HA -0.030 4.283 4.320 -0.013 0.000 0.217 21 A C 2.121 179.701 177.584 -0.007 0.000 1.181 21 A CA 1.324 53.360 52.037 -0.002 0.000 0.623 21 A CB -0.685 18.315 19.000 0.000 0.000 0.818 21 A HN 0.415 nan 8.150 nan 0.000 0.443 22 L N -0.247 120.970 121.223 -0.010 0.000 2.017 22 L HA -0.135 4.197 4.340 -0.013 0.000 0.208 22 L C 2.420 179.253 176.870 -0.061 0.000 1.073 22 L CA 2.525 57.346 54.840 -0.032 0.000 0.745 22 L CB -0.597 41.450 42.059 -0.020 0.000 0.894 22 L HN 0.391 nan 8.230 nan 0.000 0.432 23 R N 0.237 120.712 120.500 -0.042 0.000 2.091 23 R HA -0.129 4.204 4.340 -0.013 0.000 0.238 23 R C 2.133 178.411 176.300 -0.037 0.000 1.136 23 R CA 1.896 57.969 56.100 -0.046 0.000 0.959 23 R CB -1.053 29.233 30.300 -0.024 0.000 0.856 23 R HN 0.510 nan 8.270 nan 0.000 0.437 24 A N 0.299 123.106 122.820 -0.021 0.000 1.902 24 A HA -0.123 4.189 4.320 -0.013 0.000 0.217 24 A C 2.133 179.716 177.584 -0.001 0.000 1.181 24 A CA 1.521 53.553 52.037 -0.009 0.000 0.623 24 A CB -0.746 18.252 19.000 -0.003 0.000 0.818 24 A HN 0.368 nan 8.150 nan 0.000 0.443 25 L N -0.292 120.931 121.223 0.000 0.000 2.046 25 L HA -0.109 4.223 4.340 -0.013 0.000 0.208 25 L C 2.342 179.231 176.870 0.032 0.000 1.077 25 L CA 1.633 56.493 54.840 0.034 0.000 0.747 25 L CB -0.308 41.781 42.059 0.050 0.000 0.896 25 L HN 0.419 nan 8.230 nan 0.000 0.432 26 L N -1.349 119.848 121.223 -0.044 0.000 2.109 26 L HA -0.143 4.189 4.340 -0.013 0.000 0.207 26 L C 2.180 179.045 176.870 -0.007 0.000 1.086 26 L CA 0.838 55.627 54.840 -0.085 0.000 0.760 26 L CB -0.827 41.095 42.059 -0.229 0.000 0.910 26 L HN 0.220 nan 8.230 nan 0.000 0.437 27 D N 0.824 121.216 120.400 -0.013 0.000 2.133 27 D HA -0.199 4.433 4.640 -0.013 0.000 0.195 27 D C 2.155 178.468 176.300 0.022 0.000 0.997 27 D CA 1.664 55.666 54.000 0.003 0.000 0.840 27 D CB 0.014 40.810 40.800 -0.007 0.000 0.947 27 D HN 0.300 nan 8.370 nan 0.000 0.452 28 A N -0.001 122.833 122.820 0.024 0.000 2.168 28 A HA -0.075 4.237 4.320 -0.013 0.000 0.215 28 A C 2.007 179.610 177.584 0.031 0.000 1.152 28 A CA 0.758 52.809 52.037 0.025 0.000 0.716 28 A CB -0.260 18.760 19.000 0.033 0.000 0.794 28 A HN 0.104 nan 8.150 nan 0.000 0.465 29 M N -0.691 118.949 119.600 0.066 0.000 2.447 29 M HA 0.103 4.575 4.480 -0.013 0.000 0.264 29 M C 1.884 178.178 176.300 -0.009 0.000 1.095 29 M CA 0.803 56.153 55.300 0.083 0.000 1.125 29 M CB -0.874 31.827 32.600 0.169 0.000 1.389 29 M HN 0.437 nan 8.290 nan 0.000 0.459 30 I N -0.206 120.410 120.570 0.076 0.000 2.113 30 I HA -0.289 3.874 4.170 -0.013 0.000 0.238 30 I C 2.291 178.368 176.117 -0.066 0.000 1.070 30 I CA 1.406 62.762 61.300 0.095 0.000 1.332 30 I CB -0.797 37.282 38.000 0.132 0.000 1.044 30 I HN 0.232 nan 8.210 nan 0.000 0.402 31 T N 1.712 116.222 114.554 -0.073 0.000 2.622 31 T HA -0.102 4.240 4.350 -0.013 0.000 0.266 31 T C -0.411 174.179 174.700 -0.182 0.000 1.047 31 T CA 1.894 63.933 62.100 -0.102 0.000 1.159 31 T CB -1.441 67.381 68.868 -0.076 0.000 0.863 31 T HN 0.311 nan 8.240 nan 0.000 0.422 32 P HA -0.012 nan 4.420 nan 0.000 0.219 32 P C 1.397 178.403 177.300 -0.490 0.000 1.150 32 P CA 1.213 64.017 63.100 -0.492 0.000 0.814 32 P CB -0.320 30.847 31.700 -0.888 0.000 0.787 33 T N 0.168 114.469 114.554 -0.422 0.000 2.777 33 T HA -0.049 4.293 4.350 -0.013 0.000 0.266 33 T C 1.957 176.526 174.700 -0.219 0.000 1.040 33 T CA 1.028 62.975 62.100 -0.255 0.000 1.141 33 T CB -0.438 67.978 68.868 -0.754 0.000 0.868 33 T HN 0.166 nan 8.240 nan 0.000 0.444 34 R N 0.945 121.314 120.500 -0.218 0.000 2.193 34 R HA 0.103 4.436 4.340 -0.013 0.000 0.229 34 R C 2.430 178.683 176.300 -0.079 0.000 1.110 34 R CA 0.960 56.991 56.100 -0.115 0.000 0.988 34 R CB -0.233 30.028 30.300 -0.066 0.000 0.871 34 R HN 0.328 nan 8.270 nan 0.000 0.458 35 A N 0.987 123.754 122.820 -0.087 0.000 2.208 35 A HA -0.011 4.301 4.320 -0.013 0.000 0.209 35 A C 0.178 177.751 177.584 -0.017 0.000 1.161 35 A CA 0.068 52.072 52.037 -0.055 0.000 0.782 35 A CB 0.037 18.993 19.000 -0.073 0.000 0.816 35 A HN 0.243 nan 8.150 nan 0.000 0.477 36 E N 0.978 121.183 120.200 0.009 0.000 2.376 36 E HA 0.058 4.400 4.350 -0.013 0.000 0.266 36 E C -0.117 176.511 176.600 0.047 0.000 1.009 36 E CA -0.303 56.136 56.400 0.065 0.000 0.902 36 E CB 0.506 30.294 29.700 0.146 0.000 0.972 36 E HN 0.237 nan 8.360 nan 0.000 0.439 37 D N 2.790 123.217 120.400 0.045 0.000 2.172 37 D HA -0.151 4.482 4.640 -0.013 0.000 0.196 37 D C 1.683 178.008 176.300 0.041 0.000 0.999 37 D CA 1.513 55.533 54.000 0.033 0.000 0.856 37 D CB -0.132 40.685 40.800 0.029 0.000 0.934 37 D HN 0.674 nan 8.370 nan 0.000 0.453 38 G N -0.944 107.900 108.800 0.073 0.000 3.088 38 G HA2 0.026 3.979 3.960 -0.013 0.000 0.217 38 G HA3 0.026 3.979 3.960 -0.013 0.000 0.217 38 G C 0.121 175.112 174.900 0.152 0.000 1.159 38 G CA -0.178 44.983 45.100 0.102 0.000 0.760 38 G HN 0.345 nan 8.290 nan 0.000 0.550 39 C N 1.239 120.594 119.300 0.092 0.000 2.303 39 C HA 0.539 4.992 4.460 -0.013 0.000 0.341 39 C C 1.822 176.727 174.990 -0.142 0.000 1.244 39 C CA -0.766 58.206 59.018 -0.077 0.000 1.765 39 C CB -0.058 27.627 27.740 -0.092 0.000 2.379 39 C HN 0.586 nan 8.230 nan 0.000 0.530 40 R N 2.668 123.033 120.500 -0.225 0.000 2.112 40 R HA 0.135 4.468 4.340 -0.013 0.000 0.216 40 R C 0.605 176.816 176.300 -0.149 0.000 1.080 40 R CA 0.973 56.984 56.100 -0.148 0.000 0.996 40 R CB 0.058 30.283 30.300 -0.125 0.000 0.902 40 R HN 0.837 nan 8.270 nan 0.000 0.449 41 S N -1.808 113.755 115.700 -0.229 0.000 2.587 41 S HA 0.393 4.855 4.470 -0.013 0.000 0.269 41 S C -1.690 172.829 174.600 -0.135 0.000 1.154 41 S CA -0.950 57.167 58.200 -0.139 0.000 0.824 41 S CB 1.581 64.731 63.200 -0.084 0.000 1.118 41 S HN 0.198 nan 8.310 nan 0.000 0.462 42 Y N 0.814 121.001 120.300 -0.189 0.000 2.283 42 Y HA 0.433 4.976 4.550 -0.011 0.000 0.329 42 Y C -2.091 173.767 175.900 -0.069 0.000 1.181 42 Y CA -0.350 57.657 58.100 -0.154 0.000 1.283 42 Y CB 0.976 39.347 38.460 -0.149 0.000 1.186 42 Y HN 0.867 nan 8.280 nan 0.000 0.436 43 D N 4.981 125.291 120.400 -0.150 0.000 2.481 43 D HA 0.419 5.051 4.640 -0.013 0.000 0.244 43 D C -1.487 174.639 176.300 -0.290 0.000 1.057 43 D CA -0.499 53.398 54.000 -0.171 0.000 0.848 43 D CB 3.095 43.867 40.800 -0.047 0.000 1.388 43 D HN 0.469 nan 8.370 nan 0.000 0.475 44 L N 2.413 123.373 121.223 -0.438 0.000 2.322 44 L HA 0.490 4.823 4.340 -0.013 0.000 0.281 44 L C -1.746 174.833 176.870 -0.486 0.000 1.014 44 L CA -0.322 54.330 54.840 -0.313 0.000 0.815 44 L CB 0.900 42.851 42.059 -0.181 0.000 1.247 44 L HN 0.272 nan 8.230 nan 0.000 0.421 45 Y N 1.808 122.114 120.300 0.011 0.000 2.605 45 Y HA 0.586 5.132 4.550 -0.008 0.000 0.343 45 Y C -0.485 175.431 175.900 0.027 0.000 1.036 45 Y CA -0.873 57.237 58.100 0.016 0.000 1.065 45 Y CB 1.618 40.087 38.460 0.014 0.000 1.288 45 Y HN 0.561 nan 8.280 nan 0.000 0.481 46 E N 1.001 121.317 120.200 0.194 0.000 2.187 46 E HA 0.459 4.802 4.350 -0.013 0.000 0.268 46 E C -0.861 175.802 176.600 0.105 0.000 0.896 46 E CA -0.752 55.722 56.400 0.124 0.000 0.766 46 E CB 1.244 30.990 29.700 0.076 0.000 1.142 46 E HN 0.691 nan 8.360 nan 0.000 0.408 47 S N 2.709 118.456 115.700 0.079 0.000 2.573 47 S HA 0.126 4.588 4.470 -0.013 0.000 0.277 47 S C 1.230 175.850 174.600 0.035 0.000 1.346 47 S CA 0.056 58.283 58.200 0.044 0.000 1.034 47 S CB 1.533 64.753 63.200 0.034 0.000 0.879 47 S HN 0.656 nan 8.310 nan 0.000 0.528 48 A N 1.803 124.634 122.820 0.019 0.000 1.978 48 A HA -0.144 4.168 4.320 -0.013 0.000 0.220 48 A C 1.708 179.301 177.584 0.016 0.000 1.170 48 A CA 1.742 53.788 52.037 0.015 0.000 0.636 48 A CB -1.021 17.981 19.000 0.004 0.000 0.810 48 A HN 1.005 nan 8.150 nan 0.000 0.448 49 D N -2.236 118.173 120.400 0.015 0.000 2.340 49 D HA 0.257 4.889 4.640 -0.013 0.000 0.220 49 D C 1.202 177.515 176.300 0.021 0.000 1.039 49 D CA 0.894 54.903 54.000 0.015 0.000 0.866 49 D CB -0.722 40.085 40.800 0.012 0.000 0.913 49 D HN 0.767 nan 8.370 nan 0.000 0.523 50 G N -0.347 108.470 108.800 0.028 0.000 2.168 50 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.263 50 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.263 50 G C 1.140 176.063 174.900 0.039 0.000 0.977 50 G CA 0.440 45.560 45.100 0.034 0.000 0.659 50 G HN 0.700 nan 8.290 nan 0.000 0.533 51 G N -0.048 108.776 108.800 0.039 0.000 2.683 51 G HA2 0.439 4.391 3.960 -0.013 0.000 0.213 51 G HA3 0.439 4.391 3.960 -0.013 0.000 0.213 51 G C 0.498 175.435 174.900 0.062 0.000 1.142 51 G CA 1.008 46.135 45.100 0.044 0.000 0.793 51 G HN 1.002 nan 8.290 nan 0.000 0.534 52 E N -0.207 120.037 120.200 0.073 0.000 2.314 52 E HA 0.562 4.904 4.350 -0.013 0.000 0.272 52 E C -1.307 175.374 176.600 0.135 0.000 0.884 52 E CA -0.937 55.529 56.400 0.109 0.000 0.753 52 E CB 1.508 31.265 29.700 0.094 0.000 1.213 52 E HN -0.047 nan 8.360 nan 0.000 0.432 53 L N 1.922 123.262 121.223 0.195 0.000 2.325 53 L HA 0.573 4.905 4.340 -0.013 0.000 0.279 53 L C -0.584 176.490 176.870 0.339 0.000 1.054 53 L CA -1.221 53.746 54.840 0.212 0.000 0.804 53 L CB 1.610 43.748 42.059 0.132 0.000 1.200 53 L HN 0.426 nan 8.230 nan 0.000 0.436 54 V N 4.176 124.268 119.914 0.297 0.000 2.588 54 V HA 0.438 4.550 4.120 -0.013 0.000 0.304 54 V C -0.216 176.084 176.094 0.343 0.000 1.042 54 V CA -0.476 62.009 62.300 0.309 0.000 0.877 54 V CB 2.287 34.221 31.823 0.187 0.000 0.996 54 V HN 0.512 nan 8.190 nan 0.000 0.425 55 L N 4.569 125.985 121.223 0.322 0.000 2.307 55 L HA 0.581 4.913 4.340 -0.013 0.000 0.284 55 L C -0.917 176.089 176.870 0.227 0.000 1.023 55 L CA -0.307 54.631 54.840 0.163 0.000 0.810 55 L CB 1.710 43.773 42.059 0.007 0.000 1.231 55 L HN 0.619 nan 8.230 nan 0.000 0.423 56 F N 3.044 123.027 119.950 0.055 0.000 2.426 56 F HA 0.434 4.957 4.527 -0.006 0.000 0.348 56 F C -0.250 175.519 175.800 -0.052 0.000 1.124 56 F CA -0.369 57.653 58.000 0.038 0.000 1.008 56 F CB 1.057 40.121 39.000 0.107 0.000 1.139 56 F HN 0.462 nan 8.300 nan 0.000 0.452 57 E N 5.624 125.478 120.200 -0.577 0.000 2.288 57 E HA 0.574 4.916 4.350 -0.013 0.000 0.268 57 E C -1.224 174.934 176.600 -0.737 0.000 0.885 57 E CA -1.221 54.875 56.400 -0.507 0.000 0.767 57 E CB 2.550 32.189 29.700 -0.102 0.000 1.220 57 E HN 0.569 nan 8.360 nan 0.000 0.427 58 R N 1.720 121.747 120.500 -0.789 0.000 2.574 58 R HA 0.467 4.800 4.340 -0.013 0.000 0.288 58 R C -1.466 174.383 176.300 -0.751 0.000 1.004 58 R CA -0.699 55.038 56.100 -0.605 0.000 0.895 58 R CB 1.366 31.418 30.300 -0.413 0.000 1.191 58 R HN 0.494 nan 8.270 nan 0.000 0.444 59 Y N 0.449 120.685 120.300 -0.107 0.000 2.536 59 Y HA 0.262 4.804 4.550 -0.012 0.000 0.347 59 Y C 1.342 177.213 175.900 -0.048 0.000 1.000 59 Y CA -1.181 56.875 58.100 -0.073 0.000 1.051 59 Y CB 1.694 40.111 38.460 -0.073 0.000 1.259 59 Y HN 0.531 nan 8.280 nan 0.000 0.468 60 R N 0.021 120.591 120.500 0.118 0.000 2.189 60 R HA 0.115 4.447 4.340 -0.013 0.000 0.218 60 R C -0.157 176.176 176.300 0.056 0.000 1.074 60 R CA 1.163 57.299 56.100 0.059 0.000 0.991 60 R CB -0.046 30.280 30.300 0.043 0.000 0.883 60 R HN 0.535 nan 8.270 nan 0.000 0.457 61 S N -1.896 113.846 115.700 0.070 0.000 2.611 61 S HA 0.355 4.818 4.470 -0.013 0.000 0.268 61 S C -0.073 174.540 174.600 0.023 0.000 1.156 61 S CA -1.100 57.122 58.200 0.037 0.000 0.817 61 S CB 1.830 65.043 63.200 0.021 0.000 1.122 61 S HN 0.034 nan 8.310 nan 0.000 0.466 62 R N 0.758 121.259 120.500 0.002 0.000 2.091 62 R HA 0.125 4.457 4.340 -0.013 0.000 0.238 62 R C 1.830 178.098 176.300 -0.053 0.000 1.136 62 R CA 1.996 58.080 56.100 -0.026 0.000 0.959 62 R CB -1.458 28.831 30.300 -0.019 0.000 0.856 62 R HN 0.813 nan 8.270 nan 0.000 0.437 63 I N 0.088 120.637 120.570 -0.034 0.000 2.194 63 I HA -0.309 3.853 4.170 -0.013 0.000 0.246 63 I C 2.288 178.370 176.117 -0.058 0.000 1.093 63 I CA 1.576 62.852 61.300 -0.041 0.000 1.355 63 I CB -0.564 37.424 38.000 -0.021 0.000 1.046 63 I HN 0.239 nan 8.210 nan 0.000 0.413 64 A N 0.732 123.529 122.820 -0.038 0.000 1.933 64 A HA -0.212 4.100 4.320 -0.013 0.000 0.218 64 A C 2.266 179.729 177.584 -0.202 0.000 1.175 64 A CA 1.632 53.648 52.037 -0.034 0.000 0.628 64 A CB -0.728 18.316 19.000 0.073 0.000 0.814 64 A HN 0.410 nan 8.150 nan 0.000 0.444 65 L N 0.048 121.082 121.223 -0.316 0.000 2.056 65 L HA -0.119 4.214 4.340 -0.013 0.000 0.207 65 L C 1.584 178.241 176.870 -0.355 0.000 1.078 65 L CA 2.482 56.968 54.840 -0.590 0.000 0.749 65 L CB -0.738 41.056 42.059 -0.441 0.000 0.901 65 L HN 0.306 nan 8.230 nan 0.000 0.433 66 D N -0.005 120.265 120.400 -0.218 0.000 2.133 66 D HA -0.218 4.415 4.640 -0.013 0.000 0.195 66 D C 2.085 178.277 176.300 -0.181 0.000 0.997 66 D CA 1.677 55.572 54.000 -0.174 0.000 0.840 66 D CB -0.069 40.665 40.800 -0.110 0.000 0.947 66 D HN 0.546 nan 8.370 nan 0.000 0.452 67 E N -0.594 119.520 120.200 -0.143 0.000 2.077 67 E HA -0.213 4.129 4.350 -0.013 0.000 0.193 67 E C 2.004 178.520 176.600 -0.140 0.000 0.989 67 E CA 0.938 57.273 56.400 -0.108 0.000 0.800 67 E CB -0.151 29.518 29.700 -0.051 0.000 0.746 67 E HN 0.431 nan 8.360 nan 0.000 0.452 68 H N 1.214 120.117 119.070 -0.279 0.000 2.319 68 H HA -0.036 4.513 4.556 -0.012 0.000 0.299 68 H C 1.796 176.831 175.328 -0.489 0.000 1.092 68 H CA 1.718 57.579 56.048 -0.311 0.000 1.302 68 H CB 0.121 29.656 29.762 -0.379 0.000 1.373 68 H HN -0.080 nan 8.280 nan 0.000 0.497 69 R N -0.737 119.339 120.500 -0.705 0.000 2.285 69 R HA 0.020 4.352 4.340 -0.013 0.000 0.213 69 R C 1.861 177.837 176.300 -0.540 0.000 1.068 69 R CA 0.783 56.214 56.100 -1.116 0.000 1.004 69 R CB 0.152 30.026 30.300 -0.709 0.000 0.873 69 R HN 0.469 nan 8.270 nan 0.000 0.467 70 G N 0.096 108.707 108.800 -0.315 0.000 3.159 70 G HA2 -0.051 3.901 3.960 -0.013 0.000 0.232 70 G HA3 -0.051 3.901 3.960 -0.013 0.000 0.232 70 G C 0.243 175.072 174.900 -0.119 0.000 1.116 70 G CA -0.197 44.819 45.100 -0.140 0.000 0.767 70 G HN 0.262 nan 8.290 nan 0.000 0.547 71 S N 0.652 116.219 115.700 -0.221 0.000 2.579 71 S HA 0.273 4.735 4.470 -0.013 0.000 0.275 71 S C -1.354 173.129 174.600 -0.195 0.000 1.345 71 S CA -0.780 57.267 58.200 -0.253 0.000 1.031 71 S CB 1.961 64.823 63.200 -0.564 0.000 0.892 71 S HN -0.089 nan 8.310 nan 0.000 0.529 72 P HA -0.195 nan 4.420 nan 0.000 0.215 72 P C 1.514 178.834 177.300 0.033 0.000 1.153 72 P CA 1.648 64.755 63.100 0.012 0.000 0.853 72 P CB -0.254 31.492 31.700 0.077 0.000 0.788 73 H N -2.321 116.775 119.070 0.043 0.000 2.357 73 H HA -0.136 4.412 4.556 -0.013 0.000 0.301 73 H C 2.130 177.509 175.328 0.085 0.000 1.082 73 H CA 1.159 57.237 56.048 0.049 0.000 1.342 73 H CB -1.577 28.204 29.762 0.031 0.000 1.389 73 H HN 0.167 nan 8.280 nan 0.000 0.511 74 Y N 2.114 122.188 120.300 -0.377 0.000 2.145 74 Y HA -0.146 4.396 4.550 -0.013 0.000 0.286 74 Y C 2.754 178.671 175.900 0.029 0.000 1.145 74 Y CA 1.372 59.358 58.100 -0.189 0.000 1.148 74 Y CB -0.431 37.726 38.460 -0.504 0.000 0.981 74 Y HN 0.043 nan 8.280 nan 0.000 0.507 75 L N 0.088 121.348 121.223 0.061 0.000 2.042 75 L HA -0.266 4.067 4.340 -0.013 0.000 0.210 75 L C 2.271 179.111 176.870 -0.051 0.000 1.076 75 L CA 1.879 56.729 54.840 0.017 0.000 0.749 75 L CB -0.767 41.312 42.059 0.033 0.000 0.893 75 L HN 0.324 nan 8.230 nan 0.000 0.432 76 N N -0.130 118.566 118.700 -0.007 0.000 2.120 76 N HA -0.285 4.448 4.740 -0.013 0.000 0.188 76 N C 1.966 177.459 175.510 -0.028 0.000 1.024 76 N CA 1.464 54.512 53.050 -0.004 0.000 0.852 76 N CB -0.301 38.210 38.487 0.040 0.000 1.003 76 N HN 0.370 nan 8.380 nan 0.000 0.424 77 Y N 0.768 120.991 120.300 -0.129 0.000 2.128 77 Y HA -0.152 4.391 4.550 -0.012 0.000 0.284 77 Y C 2.486 178.268 175.900 -0.197 0.000 1.154 77 Y CA 1.995 60.006 58.100 -0.149 0.000 1.149 77 Y CB -0.575 37.790 38.460 -0.159 0.000 0.976 77 Y HN 0.004 nan 8.280 nan 0.000 0.505 78 R N 1.105 121.174 120.500 -0.719 0.000 2.115 78 R HA -0.028 4.304 4.340 -0.013 0.000 0.230 78 R C 2.231 178.283 176.300 -0.413 0.000 1.111 78 R CA 1.328 56.962 56.100 -0.777 0.000 0.976 78 R CB -0.897 29.086 30.300 -0.528 0.000 0.870 78 R HN 0.469 nan 8.270 nan 0.000 0.445 79 A N -0.262 122.401 122.820 -0.261 0.000 2.070 79 A HA -0.117 4.195 4.320 -0.013 0.000 0.220 79 A C 1.520 179.014 177.584 -0.151 0.000 1.159 79 A CA 1.286 53.230 52.037 -0.156 0.000 0.656 79 A CB -0.111 18.833 19.000 -0.094 0.000 0.800 79 A HN 0.366 nan 8.150 nan 0.000 0.453 80 Q N -2.013 117.667 119.800 -0.200 0.000 2.322 80 Q HA 0.151 4.484 4.340 -0.013 0.000 0.250 80 Q C 1.947 177.858 176.000 -0.149 0.000 0.853 80 Q CA 0.762 56.483 55.803 -0.137 0.000 0.951 80 Q CB -0.502 28.182 28.738 -0.090 0.000 1.114 80 Q HN 0.381 nan 8.270 nan 0.000 0.523 81 V N 1.024 120.776 119.914 -0.270 0.000 2.427 81 V HA -0.107 4.005 4.120 -0.013 0.000 0.248 81 V C 1.959 178.014 176.094 -0.065 0.000 1.051 81 V CA 2.401 64.590 62.300 -0.185 0.000 1.048 81 V CB -0.615 30.998 31.823 -0.349 0.000 0.666 81 V HN 0.428 nan 8.190 nan 0.000 0.456 82 G N -0.768 107.978 108.800 -0.090 0.000 2.442 82 G HA2 -0.261 3.692 3.960 -0.013 0.000 0.219 82 G HA3 -0.261 3.692 3.960 -0.013 0.000 0.219 82 G C 1.275 176.167 174.900 -0.012 0.000 1.141 82 G CA 0.925 46.004 45.100 -0.034 0.000 0.763 82 G HN 0.573 nan 8.290 nan 0.000 0.554 83 E N -0.240 119.945 120.200 -0.025 0.000 2.478 83 E HA 0.124 4.466 4.350 -0.013 0.000 0.198 83 E C 2.102 178.703 176.600 0.001 0.000 1.046 83 E CA 0.206 56.598 56.400 -0.013 0.000 0.870 83 E CB 0.012 29.698 29.700 -0.022 0.000 0.818 83 E HN 0.467 nan 8.360 nan 0.000 0.527 84 L N -0.447 120.783 121.223 0.011 0.000 2.664 84 L HA 0.263 4.596 4.340 -0.013 0.000 0.233 84 L C 0.194 177.092 176.870 0.047 0.000 1.113 84 L CA -0.079 54.777 54.840 0.025 0.000 0.896 84 L CB 0.233 42.307 42.059 0.025 0.000 1.163 84 L HN 0.010 nan 8.230 nan 0.000 0.497 85 L N -1.018 120.237 121.223 0.054 0.000 2.322 85 L HA 0.329 4.661 4.340 -0.013 0.000 0.269 85 L C 1.501 178.400 176.870 0.048 0.000 1.012 85 L CA -0.329 54.555 54.840 0.072 0.000 0.815 85 L CB 1.788 43.908 42.059 0.102 0.000 1.295 85 L HN 0.002 nan 8.230 nan 0.000 0.438 86 T N -1.723 112.860 114.554 0.048 0.000 3.043 86 T HA 0.077 4.419 4.350 -0.013 0.000 0.263 86 T C 0.560 175.276 174.700 0.027 0.000 1.094 86 T CA 0.205 62.325 62.100 0.033 0.000 1.127 86 T CB -0.010 68.877 68.868 0.032 0.000 0.905 86 T HN 0.722 nan 8.240 nan 0.000 0.490 87 R N -0.440 120.079 120.500 0.031 0.000 2.716 87 R HA 0.682 5.015 4.340 -0.013 0.000 0.271 87 R C -3.541 172.771 176.300 0.021 0.000 1.028 87 R CA -2.150 53.962 56.100 0.020 0.000 0.883 87 R CB -0.256 30.052 30.300 0.014 0.000 1.250 87 R HN -0.115 nan 8.270 nan 0.000 0.465 88 P HA 0.045 nan 4.420 nan 0.000 0.270 88 P C -0.405 176.882 177.300 -0.021 0.000 1.223 88 P CA -0.614 62.488 63.100 0.005 0.000 0.785 88 P CB 0.424 32.124 31.700 0.000 0.000 0.923 89 V N 1.011 120.902 119.914 -0.037 0.000 2.584 89 V HA 0.080 4.193 4.120 -0.013 0.000 0.303 89 V C 0.920 176.928 176.094 -0.144 0.000 1.035 89 V CA 0.297 62.489 62.300 -0.180 0.000 1.172 89 V CB -0.741 30.961 31.823 -0.202 0.000 0.896 89 V HN 0.670 nan 8.190 nan 0.000 0.486 90 A N 6.246 128.957 122.820 -0.181 0.000 2.343 90 A HA 0.602 4.914 4.320 -0.013 0.000 0.305 90 A C -0.348 177.173 177.584 -0.106 0.000 1.308 90 A CA -0.344 51.631 52.037 -0.105 0.000 0.949 90 A CB 0.160 19.114 19.000 -0.077 0.000 1.148 90 A HN 0.697 nan 8.150 nan 0.000 0.545 91 V N 3.005 122.890 119.914 -0.049 0.000 2.417 91 V HA 0.546 4.659 4.120 -0.013 0.000 0.291 91 V C 0.110 176.214 176.094 0.016 0.000 1.024 91 V CA -0.296 61.999 62.300 -0.009 0.000 0.861 91 V CB 1.723 33.565 31.823 0.032 0.000 0.985 91 V HN 0.833 nan 8.190 nan 0.000 0.436 92 T N 4.031 118.606 114.554 0.035 0.000 2.847 92 T HA 0.485 4.828 4.350 -0.013 0.000 0.291 92 T C -0.312 174.428 174.700 0.067 0.000 0.998 92 T CA -0.384 61.743 62.100 0.045 0.000 0.967 92 T CB 1.585 70.478 68.868 0.042 0.000 0.954 92 T HN 0.324 nan 8.240 nan 0.000 0.441 93 V N 5.168 125.116 119.914 0.057 0.000 2.546 93 V HA 0.483 4.596 4.120 -0.013 0.000 0.284 93 V C -0.067 176.064 176.094 0.062 0.000 1.050 93 V CA -0.544 61.793 62.300 0.061 0.000 0.981 93 V CB 0.997 32.846 31.823 0.043 0.000 0.990 93 V HN 0.695 nan 8.190 nan 0.000 0.474 94 L N 3.760 125.028 121.223 0.075 0.000 2.354 94 L HA 0.868 5.200 4.340 -0.013 0.000 0.269 94 L C -0.046 176.862 176.870 0.063 0.000 1.005 94 L CA -0.694 54.193 54.840 0.077 0.000 0.819 94 L CB 2.024 44.156 42.059 0.121 0.000 1.311 94 L HN 0.681 nan 8.230 nan 0.000 0.423 95 A N 2.655 125.507 122.820 0.053 0.000 2.318 95 A HA 0.814 5.126 4.320 -0.013 0.000 0.317 95 A C -2.427 175.185 177.584 0.046 0.000 1.159 95 A CA -1.361 50.702 52.037 0.044 0.000 0.799 95 A CB 0.440 19.459 19.000 0.032 0.000 1.194 95 A HN 0.463 nan 8.150 nan 0.000 0.479 96 P HA 0.233 nan 4.420 nan 0.000 0.271 96 P C 0.112 177.432 177.300 0.034 0.000 1.216 96 P CA -0.108 63.020 63.100 0.047 0.000 0.771 96 P CB 1.062 32.789 31.700 0.045 0.000 0.864 97 L N 0.656 121.897 121.223 0.031 0.000 2.467 97 L HA 0.256 4.588 4.340 -0.013 0.000 0.213 97 L C 0.692 177.574 176.870 0.019 0.000 1.053 97 L CA 0.725 55.578 54.840 0.022 0.000 0.847 97 L CB 0.155 42.224 42.059 0.017 0.000 1.075 97 L HN 0.366 nan 8.230 nan 0.000 0.479 98 D N 0.754 121.167 120.400 0.022 0.000 2.411 98 D HA 0.103 4.736 4.640 -0.013 0.000 0.239 98 D C -1.204 175.110 176.300 0.024 0.000 1.307 98 D CA 0.009 54.020 54.000 0.018 0.000 0.930 98 D CB 1.158 41.965 40.800 0.012 0.000 1.395 98 D HN 0.033 nan 8.370 nan 0.000 0.536 99 E N 2.112 122.329 120.200 0.029 0.000 2.182 99 E HA 0.529 4.871 4.350 -0.013 0.000 0.258 99 E C 0.413 177.031 176.600 0.029 0.000 0.879 99 E CA -0.518 55.905 56.400 0.038 0.000 0.754 99 E CB 1.496 31.228 29.700 0.053 0.000 1.162 99 E HN 0.367 nan 8.360 nan 0.000 0.419 100 A N 3.630 126.466 122.820 0.026 0.000 1.972 100 A HA -0.068 4.245 4.320 -0.013 0.000 0.219 100 A C 0.863 178.459 177.584 0.021 0.000 1.169 100 A CA 1.673 53.722 52.037 0.020 0.000 0.635 100 A CB -0.163 18.847 19.000 0.017 0.000 0.810 100 A HN 0.688 nan 8.150 nan 0.000 0.446 101 S N 0.000 115.717 115.700 0.028 0.000 2.498 101 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 101 S CA 0.000 58.215 58.200 0.025 0.000 1.107 101 S CB 0.000 63.211 63.200 0.018 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517