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 3lwf_1_C DATA FIRST_RESID -3 DATA SEQUENCE YFQGXKITTK GRYGLTITLE LAKRIGDGPI SLRSIAQDKN LSEHYLEQLI DATA SEQUENCE GPLRNAGIVK SIRGAHGGYV LNGDPEKITA GDIIRTLEGP IVLVESXEDE DATA SEQUENCE EAAQRELWTR XRNAVRDVLD QTTLSDLLKH STDSELTDGY XFYI 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 176.022 175.900 0.203 0.000 1.272 -3 Y CA 0.000 58.180 58.100 0.133 0.000 1.940 -3 Y CB 0.000 38.493 38.460 0.056 0.000 1.050 -2 F N 2.988 122.919 119.950 -0.032 0.000 2.480 -2 F HA 0.705 5.232 4.527 0.000 0.000 0.329 -2 F C 0.176 175.962 175.800 -0.023 0.000 1.091 -2 F CA -1.404 56.577 58.000 -0.033 0.000 0.972 -2 F CB 2.351 41.324 39.000 -0.046 0.000 1.150 -2 F HN 0.643 nan 8.300 nan 0.000 0.467 -1 Q N 1.438 121.253 119.800 0.026 0.000 2.227 -1 Q HA 0.602 4.943 4.340 0.001 0.000 0.245 -1 Q C 0.353 176.382 176.000 0.048 0.000 0.926 -1 Q CA -0.099 55.713 55.803 0.016 0.000 0.895 -1 Q CB 1.641 30.355 28.738 -0.040 0.000 1.230 -1 Q HN 0.942 nan 8.270 nan 0.000 0.450 3 I N 4.312 124.854 120.570 -0.048 0.000 2.354 3 I HA 0.192 4.362 4.170 0.001 0.000 0.286 3 I C 0.878 176.934 176.117 -0.102 0.000 1.007 3 I CA -0.715 60.546 61.300 -0.065 0.000 1.167 3 I CB 1.604 39.571 38.000 -0.056 0.000 1.320 3 I HN 0.588 nan 8.210 nan 0.000 0.458 4 T N 0.414 114.895 114.554 -0.122 0.000 2.833 4 T HA 0.094 4.445 4.350 0.001 0.000 0.292 4 T C 1.477 176.028 174.700 -0.248 0.000 1.031 4 T CA 0.128 62.120 62.100 -0.179 0.000 0.937 4 T CB 0.998 69.782 68.868 -0.140 0.000 1.256 4 T HN 0.687 nan 8.240 nan 0.000 0.551 5 T N -2.139 112.205 114.554 -0.350 0.000 3.051 5 T HA -0.008 4.343 4.350 0.001 0.000 0.269 5 T C 1.541 176.017 174.700 -0.373 0.000 1.127 5 T CA 0.749 62.486 62.100 -0.605 0.000 1.107 5 T CB -0.466 67.884 68.868 -0.864 0.000 0.898 5 T HN 0.656 nan 8.240 nan 0.000 0.517 6 K N 1.038 121.351 120.400 -0.144 0.000 1.984 6 K HA 0.099 4.420 4.320 0.001 0.000 0.209 6 K C 2.778 179.325 176.600 -0.088 0.000 1.046 6 K CA 1.221 57.458 56.287 -0.084 0.000 0.934 6 K CB -0.820 31.639 32.500 -0.068 0.000 0.717 6 K HN 0.420 nan 8.250 nan 0.000 0.438 7 G N 1.431 110.178 108.800 -0.088 0.000 2.440 7 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 7 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 7 G C 1.522 176.396 174.900 -0.042 0.000 1.154 7 G CA 0.771 45.833 45.100 -0.064 0.000 0.767 7 G HN 0.208 nan 8.290 nan 0.000 0.552 8 R N -1.082 119.376 120.500 -0.071 0.000 2.073 8 R HA 0.021 4.362 4.340 0.001 0.000 0.229 8 R C 2.346 178.734 176.300 0.146 0.000 1.120 8 R CA 1.067 57.161 56.100 -0.010 0.000 0.967 8 R CB -0.344 29.916 30.300 -0.067 0.000 0.862 8 R HN 0.378 nan 8.270 nan 0.000 0.436 9 Y N 0.147 120.446 120.300 -0.002 0.000 2.373 9 Y HA 0.077 4.627 4.550 0.001 0.000 0.293 9 Y C 2.429 178.303 175.900 -0.043 0.000 1.129 9 Y CA 0.506 58.605 58.100 -0.002 0.000 1.226 9 Y CB -1.138 37.352 38.460 0.051 0.000 1.000 9 Y HN 0.137 nan 8.280 nan 0.000 0.549 10 G N 0.296 109.147 108.800 0.085 0.000 2.446 10 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 10 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 10 G C 1.827 176.732 174.900 0.008 0.000 1.168 10 G CA 0.968 46.070 45.100 0.003 0.000 0.771 10 G HN 0.373 nan 8.290 nan 0.000 0.551 11 L N 0.334 121.572 121.223 0.025 0.000 2.046 11 L HA -0.099 4.242 4.340 0.001 0.000 0.208 11 L C 3.233 180.122 176.870 0.032 0.000 1.077 11 L CA 1.567 56.420 54.840 0.023 0.000 0.747 11 L CB -0.798 41.275 42.059 0.024 0.000 0.896 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 T N 0.283 114.872 114.554 0.058 0.000 2.665 12 T HA -0.210 4.141 4.350 0.001 0.000 0.268 12 T C 1.867 176.569 174.700 0.003 0.000 1.035 12 T CA 1.634 63.754 62.100 0.033 0.000 1.151 12 T CB -0.249 68.637 68.868 0.030 0.000 0.862 12 T HN 0.194 nan 8.240 nan 0.000 0.438 13 I N 1.523 122.089 120.570 -0.007 0.000 2.142 13 I HA -0.189 3.982 4.170 0.001 0.000 0.240 13 I C 2.989 179.094 176.117 -0.019 0.000 1.078 13 I CA 1.691 62.972 61.300 -0.032 0.000 1.343 13 I CB -0.757 37.200 38.000 -0.071 0.000 1.046 13 I HN 0.398 nan 8.210 nan 0.000 0.405 14 T N -0.353 114.191 114.554 -0.016 0.000 2.867 14 T HA -0.067 4.284 4.350 0.001 0.000 0.268 14 T C 1.875 176.578 174.700 0.006 0.000 1.057 14 T CA 0.842 62.937 62.100 -0.008 0.000 1.136 14 T CB -0.699 68.162 68.868 -0.011 0.000 0.874 14 T HN 0.226 nan 8.240 nan 0.000 0.466 15 L N 0.644 121.874 121.223 0.011 0.000 2.046 15 L HA -0.028 4.313 4.340 0.001 0.000 0.208 15 L C 3.081 179.964 176.870 0.020 0.000 1.077 15 L CA 1.551 56.404 54.840 0.021 0.000 0.747 15 L CB -0.567 41.509 42.059 0.029 0.000 0.896 15 L HN 0.242 nan 8.230 nan 0.000 0.432 16 E N 0.671 120.880 120.200 0.014 0.000 2.077 16 E HA -0.184 4.167 4.350 0.001 0.000 0.193 16 E C 2.160 178.771 176.600 0.019 0.000 0.989 16 E CA 1.367 57.776 56.400 0.014 0.000 0.800 16 E CB -0.253 29.451 29.700 0.006 0.000 0.746 16 E HN 0.382 nan 8.360 nan 0.000 0.452 17 L N -0.390 120.844 121.223 0.019 0.000 2.093 17 L HA -0.098 4.243 4.340 0.001 0.000 0.208 17 L C 2.468 179.353 176.870 0.024 0.000 1.085 17 L CA 1.043 55.900 54.840 0.027 0.000 0.755 17 L CB -0.622 41.456 42.059 0.032 0.000 0.904 17 L HN 0.162 nan 8.230 nan 0.000 0.435 18 A N 0.263 123.095 122.820 0.020 0.000 1.933 18 A HA -0.198 4.122 4.320 0.001 0.000 0.218 18 A C 2.286 179.882 177.584 0.020 0.000 1.175 18 A CA 1.495 53.544 52.037 0.019 0.000 0.628 18 A CB -0.311 18.700 19.000 0.018 0.000 0.814 18 A HN 0.316 nan 8.150 nan 0.000 0.444 19 K N -0.978 119.435 120.400 0.022 0.000 2.362 19 K HA -0.010 4.310 4.320 0.001 0.000 0.200 19 K C 0.793 177.406 176.600 0.020 0.000 1.046 19 K CA 0.637 56.938 56.287 0.023 0.000 0.952 19 K CB 0.079 32.595 32.500 0.026 0.000 0.753 19 K HN 0.198 nan 8.250 nan 0.000 0.466 20 R N 0.640 121.152 120.500 0.021 0.000 2.613 20 R HA 0.250 4.591 4.340 0.001 0.000 0.361 20 R C -0.025 176.287 176.300 0.020 0.000 1.072 20 R CA -0.207 55.906 56.100 0.020 0.000 1.089 20 R CB -0.006 30.307 30.300 0.023 0.000 1.343 20 R HN 0.121 nan 8.270 nan 0.000 0.571 21 I N 0.923 121.504 120.570 0.019 0.000 2.826 21 I HA -0.137 4.033 4.170 0.001 0.000 0.295 21 I C 1.359 177.485 176.117 0.015 0.000 1.213 21 I CA 1.515 62.825 61.300 0.017 0.000 1.436 21 I CB 0.395 38.404 38.000 0.015 0.000 1.348 21 I HN 0.569 nan 8.210 nan 0.000 0.570 22 G N 4.323 113.132 108.800 0.015 0.000 2.179 22 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 22 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 22 G C 0.505 175.413 174.900 0.013 0.000 0.977 22 G CA 0.207 45.315 45.100 0.012 0.000 0.641 22 G HN 0.680 nan 8.290 nan 0.000 0.533 23 D N 1.150 121.560 120.400 0.016 0.000 2.339 23 D HA 0.440 5.081 4.640 0.001 0.000 0.217 23 D C 1.562 177.874 176.300 0.019 0.000 1.050 23 D CA 1.562 55.572 54.000 0.017 0.000 0.856 23 D CB 0.126 40.937 40.800 0.018 0.000 0.922 23 D HN 1.587 nan 8.370 nan 0.000 0.518 24 G N 1.592 110.404 108.800 0.019 0.000 2.712 24 G HA2 -0.160 3.800 3.960 0.001 0.000 0.683 24 G HA3 -0.160 3.800 3.960 0.001 0.000 0.683 24 G C -2.732 172.180 174.900 0.020 0.000 1.320 24 G CA -1.250 43.861 45.100 0.019 0.000 0.847 24 G HN -0.065 nan 8.290 nan 0.000 0.553 25 P HA 0.376 nan 4.420 nan 0.000 0.264 25 P C 0.065 177.377 177.300 0.021 0.000 1.193 25 P CA -0.110 62.994 63.100 0.006 0.000 0.763 25 P CB 0.380 32.065 31.700 -0.025 0.000 0.810 26 I N 1.911 122.509 120.570 0.048 0.000 2.354 26 I HA 0.146 4.317 4.170 0.001 0.000 0.292 26 I C 0.878 177.045 176.117 0.084 0.000 0.989 26 I CA -0.726 60.606 61.300 0.053 0.000 1.188 26 I CB 0.979 39.013 38.000 0.057 0.000 1.342 26 I HN 0.336 nan 8.210 nan 0.000 0.457 27 S N 6.238 121.967 115.700 0.048 0.000 2.549 27 S HA 0.302 4.773 4.470 0.001 0.000 0.279 27 S C 1.232 175.882 174.600 0.082 0.000 1.321 27 S CA -0.623 57.615 58.200 0.063 0.000 1.054 27 S CB 1.094 64.298 63.200 0.007 0.000 0.899 27 S HN 0.545 nan 8.310 nan 0.000 0.497 28 L N 1.727 123.025 121.223 0.124 0.000 2.127 28 L HA -0.148 4.192 4.340 0.001 0.000 0.211 28 L C 3.007 179.894 176.870 0.028 0.000 1.089 28 L CA 1.582 56.458 54.840 0.060 0.000 0.757 28 L CB -0.604 41.488 42.059 0.056 0.000 0.899 28 L HN 0.836 nan 8.230 nan 0.000 0.434 29 R N 0.518 121.037 120.500 0.032 0.000 2.080 29 R HA -0.211 4.129 4.340 0.001 0.000 0.236 29 R C 2.667 178.967 176.300 -0.001 0.000 1.137 29 R CA 2.188 58.296 56.100 0.012 0.000 0.943 29 R CB -0.226 30.077 30.300 0.005 0.000 0.846 29 R HN 0.482 nan 8.270 nan 0.000 0.431 30 S N 0.274 115.973 115.700 -0.002 0.000 2.370 30 S HA -0.151 4.319 4.470 0.001 0.000 0.226 30 S C 2.089 176.683 174.600 -0.011 0.000 1.033 30 S CA 1.422 59.617 58.200 -0.008 0.000 1.011 30 S CB -0.552 62.644 63.200 -0.008 0.000 0.852 30 S HN 0.397 nan 8.310 nan 0.000 0.457 31 I N 2.370 122.934 120.570 -0.010 0.000 2.202 31 I HA -0.111 4.060 4.170 0.001 0.000 0.242 31 I C 3.124 179.214 176.117 -0.045 0.000 1.091 31 I CA 1.101 62.386 61.300 -0.026 0.000 1.368 31 I CB -0.749 37.234 38.000 -0.029 0.000 1.058 31 I HN 0.429 nan 8.210 nan 0.000 0.410 32 A N 0.353 123.150 122.820 -0.039 0.000 1.877 32 A HA -0.263 4.058 4.320 0.001 0.000 0.216 32 A C 2.278 179.835 177.584 -0.045 0.000 1.186 32 A CA 1.674 53.681 52.037 -0.050 0.000 0.620 32 A CB -0.663 18.326 19.000 -0.019 0.000 0.822 32 A HN 0.463 nan 8.150 nan 0.000 0.443 33 Q N -0.911 118.873 119.800 -0.028 0.000 2.020 33 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 33 Q C 1.982 177.966 176.000 -0.026 0.000 0.982 33 Q CA 1.565 57.354 55.803 -0.023 0.000 0.838 33 Q CB -0.304 28.424 28.738 -0.015 0.000 0.899 33 Q HN 0.711 nan 8.270 nan 0.000 0.423 34 D N 0.569 120.954 120.400 -0.025 0.000 2.116 34 D HA -0.168 4.472 4.640 0.001 0.000 0.193 34 D C 1.055 177.336 176.300 -0.032 0.000 0.998 34 D CA 1.231 55.217 54.000 -0.023 0.000 0.836 34 D CB 0.167 40.956 40.800 -0.018 0.000 0.951 34 D HN -0.020 nan 8.370 nan 0.000 0.449 35 K N 0.370 120.738 120.400 -0.053 0.000 2.410 35 K HA 0.107 4.427 4.320 0.001 0.000 0.200 35 K C -0.009 176.537 176.600 -0.089 0.000 1.023 35 K CA -0.224 56.019 56.287 -0.073 0.000 1.149 35 K CB -0.108 32.327 32.500 -0.109 0.000 0.859 35 K HN 0.134 nan 8.250 nan 0.000 0.514 36 N N 1.398 120.057 118.700 -0.067 0.000 2.705 36 N HA -0.208 4.532 4.740 0.001 0.000 0.255 36 N C -0.646 174.808 175.510 -0.093 0.000 1.008 36 N CA 0.800 53.814 53.050 -0.060 0.000 0.742 36 N CB -1.564 36.901 38.487 -0.037 0.000 0.906 36 N HN 0.290 nan 8.380 nan 0.000 0.541 37 L N -0.767 120.382 121.223 -0.124 0.000 2.286 37 L HA 0.466 4.807 4.340 0.001 0.000 0.265 37 L C 0.949 177.789 176.870 -0.050 0.000 1.012 37 L CA -0.929 53.813 54.840 -0.162 0.000 0.818 37 L CB 1.662 43.511 42.059 -0.349 0.000 1.337 37 L HN 0.087 nan 8.230 nan 0.000 0.438 38 S N 0.121 115.831 115.700 0.017 0.000 2.430 38 S HA 0.007 4.478 4.470 0.001 0.000 0.282 38 S C 0.944 175.614 174.600 0.116 0.000 1.186 38 S CA -0.272 57.980 58.200 0.087 0.000 1.060 38 S CB 0.406 63.690 63.200 0.139 0.000 0.966 38 S HN 0.735 nan 8.310 nan 0.000 0.501 39 E N 3.555 123.806 120.200 0.084 0.000 2.085 39 E HA -0.280 4.071 4.350 0.001 0.000 0.194 39 E C 1.425 178.103 176.600 0.129 0.000 0.994 39 E CA 1.592 58.040 56.400 0.080 0.000 0.801 39 E CB -0.263 29.478 29.700 0.067 0.000 0.743 39 E HN 0.966 nan 8.360 nan 0.000 0.453 40 H N -0.793 118.314 119.070 0.061 0.000 2.352 40 H HA -0.203 4.354 4.556 0.001 0.000 0.299 40 H C 1.746 177.135 175.328 0.102 0.000 1.097 40 H CA 2.102 58.190 56.048 0.067 0.000 1.311 40 H CB -0.441 29.360 29.762 0.065 0.000 1.377 40 H HN 0.320 nan 8.280 nan 0.000 0.504 41 Y N 0.469 120.769 120.300 -0.000 0.000 2.200 41 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 41 Y C 2.272 178.148 175.900 -0.041 0.000 1.137 41 Y CA 1.425 59.502 58.100 -0.040 0.000 1.163 41 Y CB -0.484 38.004 38.460 0.047 0.000 0.988 41 Y HN 0.192 nan 8.280 nan 0.000 0.518 42 L N -0.046 121.151 121.223 -0.043 0.000 2.079 42 L HA -0.260 4.081 4.340 0.001 0.000 0.210 42 L C 2.232 178.981 176.870 -0.201 0.000 1.081 42 L CA 1.909 56.662 54.840 -0.146 0.000 0.752 42 L CB -0.704 41.314 42.059 -0.068 0.000 0.896 42 L HN 0.297 nan 8.230 nan 0.000 0.433 43 E N -0.333 119.780 120.200 -0.145 0.000 2.160 43 E HA -0.232 4.118 4.350 0.001 0.000 0.195 43 E C 2.180 178.661 176.600 -0.198 0.000 0.991 43 E CA 0.892 57.209 56.400 -0.138 0.000 0.810 43 E CB 0.024 29.680 29.700 -0.073 0.000 0.742 43 E HN 0.496 nan 8.360 nan 0.000 0.466 44 Q N -0.165 119.470 119.800 -0.275 0.000 2.311 44 Q HA -0.008 4.333 4.340 0.001 0.000 0.203 44 Q C 2.096 177.928 176.000 -0.280 0.000 0.954 44 Q CA 0.726 56.367 55.803 -0.270 0.000 0.885 44 Q CB 0.118 28.683 28.738 -0.288 0.000 0.963 44 Q HN 0.385 nan 8.270 nan 0.000 0.471 45 L N -0.751 120.269 121.223 -0.339 0.000 2.354 45 L HA 0.043 4.384 4.340 0.001 0.000 0.212 45 L C 1.970 178.704 176.870 -0.225 0.000 1.091 45 L CA -0.013 54.657 54.840 -0.284 0.000 0.828 45 L CB -0.150 41.724 42.059 -0.309 0.000 0.973 45 L HN 0.085 nan 8.230 nan 0.000 0.461 46 I N 0.833 121.248 120.570 -0.258 0.000 2.394 46 I HA -0.119 4.052 4.170 0.001 0.000 0.251 46 I C 2.297 178.294 176.117 -0.199 0.000 1.136 46 I CA 1.121 62.233 61.300 -0.314 0.000 1.425 46 I CB -0.499 37.166 38.000 -0.559 0.000 1.079 46 I HN 0.108 nan 8.210 nan 0.000 0.425 47 G N 0.978 109.695 108.800 -0.137 0.000 2.480 47 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 47 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 47 G C -0.465 174.398 174.900 -0.062 0.000 1.200 47 G CA 0.922 45.979 45.100 -0.071 0.000 0.782 47 G HN 0.297 nan 8.290 nan 0.000 0.554 48 P HA 0.006 nan 4.420 nan 0.000 0.218 48 P C 2.013 179.280 177.300 -0.055 0.000 1.149 48 P CA 0.616 63.680 63.100 -0.060 0.000 0.817 48 P CB -0.066 31.592 31.700 -0.070 0.000 0.785 49 L N -1.119 120.059 121.223 -0.074 0.000 2.093 49 L HA -0.108 4.232 4.340 0.001 0.000 0.208 49 L C 2.800 179.649 176.870 -0.035 0.000 1.085 49 L CA 1.288 56.090 54.840 -0.063 0.000 0.755 49 L CB -0.531 41.471 42.059 -0.095 0.000 0.904 49 L HN -0.093 nan 8.230 nan 0.000 0.435 50 R N 0.456 120.939 120.500 -0.029 0.000 2.066 50 R HA -0.145 4.196 4.340 0.001 0.000 0.232 50 R C 1.988 178.297 176.300 0.015 0.000 1.131 50 R CA 1.648 57.761 56.100 0.022 0.000 0.955 50 R CB -0.123 30.219 30.300 0.070 0.000 0.851 50 R HN 0.361 nan 8.270 nan 0.000 0.432 51 N N 0.591 119.291 118.700 0.001 0.000 2.364 51 N HA -0.130 4.611 4.740 0.001 0.000 0.183 51 N C 1.142 176.650 175.510 -0.004 0.000 1.022 51 N CA 1.326 54.376 53.050 -0.001 0.000 0.883 51 N CB -0.134 38.348 38.487 -0.008 0.000 0.965 51 N HN 0.310 nan 8.380 nan 0.000 0.438 52 A N -0.530 122.285 122.820 -0.009 0.000 2.275 52 A HA 0.462 4.783 4.320 0.001 0.000 0.212 52 A C 1.533 179.115 177.584 -0.003 0.000 1.201 52 A CA 0.683 52.715 52.037 -0.009 0.000 0.843 52 A CB -0.203 18.788 19.000 -0.016 0.000 0.873 52 A HN 0.283 nan 8.150 nan 0.000 0.492 53 G N -0.629 108.173 108.800 0.003 0.000 2.176 53 G HA2 -0.277 3.684 3.960 0.001 0.000 0.253 53 G HA3 -0.277 3.684 3.960 0.001 0.000 0.253 53 G C 0.815 175.721 174.900 0.010 0.000 0.979 53 G CA 0.499 45.605 45.100 0.009 0.000 0.641 53 G HN 0.446 nan 8.290 nan 0.000 0.530 54 I N 0.143 120.716 120.570 0.005 0.000 2.406 54 I HA 0.138 4.308 4.170 0.001 0.000 0.249 54 I C 1.518 177.644 176.117 0.014 0.000 1.122 54 I CA 1.498 62.800 61.300 0.003 0.000 1.431 54 I CB 0.000 37.994 38.000 -0.011 0.000 1.087 54 I HN 0.350 nan 8.210 nan 0.000 0.424 55 V N -1.689 118.241 119.914 0.027 0.000 3.074 55 V HA 0.548 4.669 4.120 0.001 0.000 0.314 55 V C -0.683 175.478 176.094 0.111 0.000 1.117 55 V CA -0.932 61.409 62.300 0.068 0.000 1.014 55 V CB 2.111 33.967 31.823 0.054 0.000 1.057 55 V HN 0.078 nan 8.190 nan 0.000 0.438 56 K N 1.576 122.066 120.400 0.151 0.000 2.378 56 K HA 0.675 4.996 4.320 0.001 0.000 0.252 56 K C -0.308 176.360 176.600 0.113 0.000 0.931 56 K CA -0.191 56.163 56.287 0.113 0.000 0.794 56 K CB 2.146 34.675 32.500 0.049 0.000 1.181 56 K HN 1.182 nan 8.250 nan 0.000 0.425 57 S N 4.322 120.030 115.700 0.014 0.000 2.562 57 S HA 0.493 4.964 4.470 0.001 0.000 0.275 57 S C 0.039 174.496 174.600 -0.238 0.000 1.281 57 S CA -0.849 57.151 58.200 -0.334 0.000 1.045 57 S CB 0.747 63.782 63.200 -0.276 0.000 0.962 57 S HN 0.454 nan 8.310 nan 0.000 0.503 58 I N 2.820 123.205 120.570 -0.308 0.000 2.382 58 I HA 0.349 4.519 4.170 0.001 0.000 0.286 58 I C 0.509 176.520 176.117 -0.177 0.000 1.002 58 I CA -0.474 60.722 61.300 -0.172 0.000 1.135 58 I CB 1.356 39.286 38.000 -0.117 0.000 1.288 58 I HN 0.715 nan 8.210 nan 0.000 0.448 59 R N 3.724 124.154 120.500 -0.117 0.000 2.582 59 R HA 0.681 5.022 4.340 0.001 0.000 0.271 59 R C 0.491 176.757 176.300 -0.057 0.000 1.078 59 R CA -0.299 55.746 56.100 -0.092 0.000 1.127 59 R CB 1.060 31.324 30.300 -0.060 0.000 1.038 59 R HN 0.888 nan 8.270 nan 0.000 0.500 60 G N -0.285 108.492 108.800 -0.039 0.000 2.434 60 G HA2 -0.029 3.931 3.960 0.001 0.000 0.671 60 G HA3 -0.029 3.931 3.960 0.001 0.000 0.671 60 G C 0.373 175.284 174.900 0.019 0.000 1.280 60 G CA -0.241 44.855 45.100 -0.006 0.000 0.975 60 G HN 0.597 nan 8.290 nan 0.000 0.510 61 A N -0.934 121.920 122.820 0.056 0.000 1.859 61 A HA -0.067 4.254 4.320 0.001 0.000 0.218 61 A C 1.752 179.421 177.584 0.141 0.000 1.209 61 A CA 2.764 54.867 52.037 0.110 0.000 0.639 61 A CB -0.693 18.408 19.000 0.169 0.000 0.835 61 A HN 1.241 nan 8.150 nan 0.000 0.450 62 H N -0.350 118.707 119.070 -0.022 0.000 2.567 62 H HA 0.398 4.954 4.556 0.001 0.000 0.294 62 H C 1.327 176.635 175.328 -0.033 0.000 1.050 62 H CA -0.254 55.782 56.048 -0.021 0.000 1.168 62 H CB -0.588 29.165 29.762 -0.016 0.000 1.422 62 H HN 0.517 nan 8.280 nan 0.000 0.562 63 G N -0.993 107.825 108.800 0.029 0.000 2.486 63 G HA2 0.471 4.432 3.960 0.001 0.000 0.272 63 G HA3 0.471 4.432 3.960 0.001 0.000 0.272 63 G C 0.452 175.302 174.900 -0.084 0.000 1.426 63 G CA 0.175 45.248 45.100 -0.045 0.000 1.058 63 G HN 0.587 nan 8.290 nan 0.000 0.531 64 G N -2.579 106.105 108.800 -0.193 0.000 2.366 64 G HA2 0.340 4.301 3.960 0.001 0.000 0.190 64 G HA3 0.340 4.301 3.960 0.001 0.000 0.190 64 G C -1.818 172.793 174.900 -0.481 0.000 1.299 64 G CA -0.660 44.319 45.100 -0.202 0.000 1.056 64 G HN 0.713 nan 8.290 nan 0.000 0.468 65 Y N -0.570 119.727 120.300 -0.004 0.000 2.545 65 Y HA 0.679 5.230 4.550 0.001 0.000 0.348 65 Y C 0.383 176.282 175.900 -0.003 0.000 1.002 65 Y CA -0.426 57.671 58.100 -0.005 0.000 1.039 65 Y CB 2.545 40.999 38.460 -0.010 0.000 1.271 65 Y HN 0.868 nan 8.280 nan 0.000 0.467 66 V N 0.424 120.429 119.914 0.151 0.000 2.962 66 V HA 0.623 4.743 4.120 0.001 0.000 0.313 66 V C -1.052 175.093 176.094 0.086 0.000 1.099 66 V CA -1.292 61.061 62.300 0.088 0.000 0.971 66 V CB 1.869 33.719 31.823 0.045 0.000 1.028 66 V HN 0.643 nan 8.190 nan 0.000 0.430 67 L N 2.922 124.179 121.223 0.056 0.000 2.499 67 L HA 0.370 4.710 4.340 0.001 0.000 0.273 67 L C 0.785 177.677 176.870 0.035 0.000 1.195 67 L CA 0.740 55.604 54.840 0.040 0.000 0.882 67 L CB 0.196 42.271 42.059 0.027 0.000 1.133 67 L HN 0.954 nan 8.230 nan 0.000 0.483 68 N N 2.879 121.598 118.700 0.033 0.000 2.558 68 N HA 0.449 5.190 4.740 0.001 0.000 0.281 68 N C -0.350 175.171 175.510 0.017 0.000 1.219 68 N CA 0.473 53.539 53.050 0.027 0.000 0.942 68 N CB 0.128 38.634 38.487 0.030 0.000 1.241 68 N HN 0.774 nan 8.380 nan 0.000 0.511 69 G N -0.899 107.910 108.800 0.015 0.000 2.342 69 G HA2 0.080 4.040 3.960 0.001 0.000 0.297 69 G HA3 0.080 4.040 3.960 0.001 0.000 0.297 69 G C -2.029 172.877 174.900 0.010 0.000 1.313 69 G CA -0.803 44.303 45.100 0.011 0.000 0.830 69 G HN 0.121 nan 8.290 nan 0.000 0.506 70 D N 0.582 120.987 120.400 0.007 0.000 2.295 70 D HA 0.403 5.043 4.640 0.001 0.000 0.248 70 D C -0.992 175.311 176.300 0.006 0.000 1.154 70 D CA -2.111 51.893 54.000 0.007 0.000 0.857 70 D CB 2.078 42.881 40.800 0.005 0.000 1.117 70 D HN -0.002 nan 8.370 nan 0.000 0.468 71 P HA -0.099 nan 4.420 nan 0.000 0.225 71 P C 0.568 177.871 177.300 0.005 0.000 1.148 71 P CA 0.761 63.865 63.100 0.007 0.000 0.779 71 P CB 0.485 32.191 31.700 0.009 0.000 0.780 72 E N -0.054 120.148 120.200 0.004 0.000 2.481 72 E HA -0.019 4.332 4.350 0.001 0.000 0.195 72 E C 1.474 178.075 176.600 0.003 0.000 1.047 72 E CA 0.637 57.038 56.400 0.003 0.000 0.867 72 E CB 0.112 29.813 29.700 0.002 0.000 0.858 72 E HN 0.464 nan 8.360 nan 0.000 0.513 73 K N 0.039 120.441 120.400 0.003 0.000 2.387 73 K HA 0.235 4.555 4.320 0.001 0.000 0.197 73 K C 0.812 177.413 176.600 0.002 0.000 1.127 73 K CA -0.045 56.243 56.287 0.002 0.000 0.950 73 K CB 0.840 33.342 32.500 0.002 0.000 1.017 73 K HN -0.028 nan 8.250 nan 0.000 0.519 74 I N 3.383 123.954 120.570 0.002 0.000 2.517 74 I HA -0.042 4.129 4.170 0.001 0.000 0.285 74 I C 0.727 176.844 176.117 -0.000 0.000 1.106 74 I CA -0.077 61.224 61.300 0.001 0.000 1.402 74 I CB 0.802 38.803 38.000 0.001 0.000 1.399 74 I HN 0.168 nan 8.210 nan 0.000 0.535 75 T N 2.494 117.047 114.554 -0.002 0.000 2.912 75 T HA 0.504 4.855 4.350 0.001 0.000 0.280 75 T C 1.160 175.857 174.700 -0.006 0.000 0.989 75 T CA -0.332 61.766 62.100 -0.003 0.000 0.995 75 T CB 1.806 70.672 68.868 -0.004 0.000 1.077 75 T HN 0.593 nan 8.240 nan 0.000 0.531 76 A N 0.978 123.794 122.820 -0.007 0.000 1.940 76 A HA 0.128 4.448 4.320 0.001 0.000 0.219 76 A C 2.400 179.975 177.584 -0.015 0.000 1.176 76 A CA 1.897 53.927 52.037 -0.011 0.000 0.631 76 A CB -1.685 17.307 19.000 -0.014 0.000 0.814 76 A HN 1.102 nan 8.150 nan 0.000 0.446 77 G N -0.255 108.536 108.800 -0.014 0.000 2.402 77 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 77 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 77 G C 1.142 176.032 174.900 -0.016 0.000 1.162 77 G CA 1.123 46.214 45.100 -0.015 0.000 0.777 77 G HN 0.447 nan 8.290 nan 0.000 0.539 78 D N 0.815 121.207 120.400 -0.013 0.000 2.126 78 D HA -0.152 4.488 4.640 0.001 0.000 0.190 78 D C 2.520 178.808 176.300 -0.019 0.000 1.001 78 D CA 0.934 54.926 54.000 -0.014 0.000 0.841 78 D CB -0.124 40.670 40.800 -0.010 0.000 0.949 78 D HN 0.208 nan 8.370 nan 0.000 0.446 79 I N 0.880 121.439 120.570 -0.020 0.000 2.162 79 I HA -0.171 3.999 4.170 0.001 0.000 0.238 79 I C 2.494 178.593 176.117 -0.031 0.000 1.076 79 I CA 0.574 61.859 61.300 -0.025 0.000 1.353 79 I CB -1.080 36.907 38.000 -0.021 0.000 1.063 79 I HN 0.012 nan 8.210 nan 0.000 0.408 80 I N 0.939 121.491 120.570 -0.029 0.000 2.208 80 I HA -0.240 3.931 4.170 0.001 0.000 0.245 80 I C 2.593 178.689 176.117 -0.035 0.000 1.097 80 I CA 1.457 62.737 61.300 -0.034 0.000 1.363 80 I CB -1.070 36.910 38.000 -0.033 0.000 1.051 80 I HN 0.308 nan 8.210 nan 0.000 0.413 81 R N -0.310 120.172 120.500 -0.029 0.000 2.236 81 R HA -0.018 4.322 4.340 0.001 0.000 0.208 81 R C 2.073 178.355 176.300 -0.030 0.000 1.036 81 R CA 0.963 57.047 56.100 -0.028 0.000 1.001 81 R CB -0.269 30.018 30.300 -0.022 0.000 0.896 81 R HN 0.344 nan 8.270 nan 0.000 0.464 82 T N 1.146 115.681 114.554 -0.033 0.000 2.904 82 T HA 0.021 4.371 4.350 0.001 0.000 0.267 82 T C 1.756 176.429 174.700 -0.046 0.000 1.059 82 T CA 0.866 62.944 62.100 -0.036 0.000 1.137 82 T CB 0.130 68.976 68.868 -0.037 0.000 0.879 82 T HN 0.142 nan 8.240 nan 0.000 0.467 83 L N -0.454 120.738 121.223 -0.051 0.000 2.470 83 L HA 0.246 4.587 4.340 0.001 0.000 0.219 83 L C 0.906 177.741 176.870 -0.059 0.000 1.071 83 L CA 0.328 55.130 54.840 -0.064 0.000 0.850 83 L CB 0.250 42.265 42.059 -0.074 0.000 1.040 83 L HN 0.082 nan 8.230 nan 0.000 0.475 84 E N 0.621 120.790 120.200 -0.051 0.000 2.283 84 E HA 0.316 4.666 4.350 0.001 0.000 0.271 84 E C -0.051 176.524 176.600 -0.041 0.000 1.031 84 E CA -0.179 56.192 56.400 -0.049 0.000 0.868 84 E CB 1.612 31.283 29.700 -0.048 0.000 1.094 84 E HN 0.074 nan 8.360 nan 0.000 0.401 85 G N 1.754 110.530 108.800 -0.039 0.000 2.651 85 G HA2 0.239 4.199 3.960 0.001 0.000 0.260 85 G HA3 0.239 4.199 3.960 0.001 0.000 0.260 85 G C -2.227 172.655 174.900 -0.031 0.000 1.216 85 G CA -0.839 44.242 45.100 -0.033 0.000 0.913 85 G HN 0.270 nan 8.290 nan 0.000 0.535 86 P HA 0.090 nan 4.420 nan 0.000 0.264 86 P C -0.436 176.846 177.300 -0.029 0.000 1.183 86 P CA 0.463 63.548 63.100 -0.025 0.000 0.763 86 P CB 0.461 32.148 31.700 -0.022 0.000 0.807 87 I N 2.980 123.532 120.570 -0.029 0.000 2.339 87 I HA 0.174 4.344 4.170 0.001 0.000 0.290 87 I C -0.190 175.906 176.117 -0.034 0.000 0.994 87 I CA -0.920 60.360 61.300 -0.033 0.000 1.191 87 I CB 1.547 39.527 38.000 -0.033 0.000 1.343 87 I HN -0.015 nan 8.210 nan 0.000 0.458 88 V N 7.093 126.983 119.914 -0.040 0.000 2.432 88 V HA 0.051 4.172 4.120 0.001 0.000 0.271 88 V C 0.830 176.887 176.094 -0.060 0.000 1.046 88 V CA -0.291 61.979 62.300 -0.051 0.000 0.945 88 V CB 1.417 33.205 31.823 -0.059 0.000 0.992 88 V HN 0.642 nan 8.190 nan 0.000 0.471 89 L N 6.442 127.628 121.223 -0.061 0.000 2.068 89 L HA 0.279 4.619 4.340 0.001 0.000 0.204 89 L C 0.581 177.374 176.870 -0.128 0.000 1.076 89 L CA 1.827 56.628 54.840 -0.066 0.000 0.753 89 L CB 0.438 42.477 42.059 -0.035 0.000 0.910 89 L HN 0.484 nan 8.230 nan 0.000 0.439 90 V N -0.666 119.135 119.914 -0.187 0.000 3.077 90 V HA 0.385 4.505 4.120 0.001 0.000 0.299 90 V C -1.440 174.444 176.094 -0.350 0.000 1.276 90 V CA -0.769 61.317 62.300 -0.357 0.000 0.993 90 V CB 2.049 33.498 31.823 -0.624 0.000 1.076 90 V HN 0.308 nan 8.190 nan 0.000 0.434 91 E N 2.971 122.946 120.200 -0.375 0.000 2.183 91 E HA 0.646 4.997 4.350 0.001 0.000 0.271 91 E C -0.624 175.791 176.600 -0.308 0.000 0.919 91 E CA -0.300 55.945 56.400 -0.258 0.000 0.781 91 E CB 2.009 31.617 29.700 -0.153 0.000 1.140 91 E HN 0.832 nan 8.360 nan 0.000 0.402 95 D N 1.299 121.726 120.400 0.044 0.000 2.348 95 D HA 0.039 4.679 4.640 0.001 0.000 0.216 95 D C 0.589 176.916 176.300 0.045 0.000 0.970 95 D CA 0.680 54.704 54.000 0.039 0.000 0.889 95 D CB -0.238 40.582 40.800 0.034 0.000 0.912 95 D HN 0.654 nan 8.370 nan 0.000 0.524 96 E N 0.583 120.823 120.200 0.067 0.000 2.392 96 E HA 0.129 4.479 4.350 0.001 0.000 0.264 96 E C 0.089 176.714 176.600 0.042 0.000 1.024 96 E CA 0.210 56.653 56.400 0.072 0.000 0.903 96 E CB 0.838 30.624 29.700 0.143 0.000 0.963 96 E HN 0.342 nan 8.360 nan 0.000 0.432 97 E N 0.470 120.677 120.200 0.011 0.000 2.284 97 E HA 0.318 4.669 4.350 0.001 0.000 0.255 97 E C 0.678 177.262 176.600 -0.026 0.000 1.052 97 E CA -0.491 55.907 56.400 -0.004 0.000 0.904 97 E CB 0.897 30.591 29.700 -0.011 0.000 1.217 97 E HN 0.555 nan 8.360 nan 0.000 0.438 98 A N 0.753 123.557 122.820 -0.025 0.000 1.940 98 A HA -0.203 4.117 4.320 0.001 0.000 0.219 98 A C 2.133 179.675 177.584 -0.070 0.000 1.176 98 A CA 2.178 54.195 52.037 -0.033 0.000 0.631 98 A CB -0.966 18.022 19.000 -0.021 0.000 0.814 98 A HN 0.618 nan 8.150 nan 0.000 0.446 99 A N -0.913 121.860 122.820 -0.079 0.000 1.883 99 A HA -0.236 4.085 4.320 0.001 0.000 0.217 99 A C 2.168 179.637 177.584 -0.192 0.000 1.186 99 A CA 1.696 53.667 52.037 -0.109 0.000 0.624 99 A CB -0.549 18.398 19.000 -0.089 0.000 0.822 99 A HN 0.632 nan 8.150 nan 0.000 0.444 100 Q N -0.939 118.725 119.800 -0.226 0.000 2.079 100 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 100 Q C 2.321 177.935 176.000 -0.644 0.000 0.974 100 Q CA 1.084 56.626 55.803 -0.434 0.000 0.840 100 Q CB -0.179 28.381 28.738 -0.296 0.000 0.898 100 Q HN 0.618 nan 8.270 nan 0.000 0.430 101 R N 0.562 120.876 120.500 -0.311 0.000 2.159 101 R HA -0.184 4.157 4.340 0.001 0.000 0.237 101 R C 2.078 178.293 176.300 -0.141 0.000 1.131 101 R CA 1.303 57.306 56.100 -0.161 0.000 0.982 101 R CB -0.095 30.217 30.300 0.020 0.000 0.868 101 R HN 0.221 nan 8.270 nan 0.000 0.453 102 E N 1.130 121.231 120.200 -0.165 0.000 2.110 102 E HA -0.181 4.169 4.350 0.001 0.000 0.193 102 E C 1.735 178.262 176.600 -0.123 0.000 0.988 102 E CA 0.824 57.161 56.400 -0.105 0.000 0.804 102 E CB -0.150 29.494 29.700 -0.093 0.000 0.745 102 E HN 0.157 nan 8.360 nan 0.000 0.458 103 L N -0.386 120.671 121.223 -0.277 0.000 2.027 103 L HA -0.030 4.311 4.340 0.001 0.000 0.206 103 L C 1.940 178.800 176.870 -0.017 0.000 1.074 103 L CA 1.861 56.551 54.840 -0.249 0.000 0.745 103 L CB -0.710 41.044 42.059 -0.509 0.000 0.898 103 L HN 0.343 nan 8.230 nan 0.000 0.433 104 W N -0.789 120.516 121.300 0.009 0.000 2.338 104 W HA -0.216 4.445 4.660 0.001 0.000 0.304 104 W C 2.335 178.858 176.519 0.007 0.000 1.212 104 W CA 0.718 58.068 57.345 0.009 0.000 1.264 104 W CB -1.004 28.461 29.460 0.008 0.000 1.142 104 W HN 0.061 nan 8.180 nan 0.000 0.512 105 T N 0.461 115.134 114.554 0.199 0.000 2.652 105 T HA -0.152 4.198 4.350 0.001 0.000 0.267 105 T C 1.154 175.906 174.700 0.086 0.000 1.039 105 T CA 0.924 63.092 62.100 0.113 0.000 1.153 105 T CB -0.328 68.578 68.868 0.063 0.000 0.863 105 T HN 0.019 nan 8.240 nan 0.000 0.428 109 N N 1.895 120.623 118.700 0.046 0.000 2.104 109 N HA -0.076 4.665 4.740 0.001 0.000 0.190 109 N C 1.591 177.118 175.510 0.028 0.000 1.024 109 N CA 2.040 55.109 53.050 0.033 0.000 0.853 109 N CB -0.299 38.206 38.487 0.031 0.000 1.008 109 N HN 0.411 nan 8.380 nan 0.000 0.424 110 A N 0.381 123.221 122.820 0.034 0.000 1.898 110 A HA -0.035 4.286 4.320 0.001 0.000 0.216 110 A C 2.474 180.071 177.584 0.022 0.000 1.181 110 A CA 1.175 53.230 52.037 0.029 0.000 0.620 110 A CB -0.613 18.409 19.000 0.037 0.000 0.819 110 A HN 0.112 nan 8.150 nan 0.000 0.442 111 V N -0.206 119.722 119.914 0.023 0.000 2.379 111 V HA -0.185 3.936 4.120 0.001 0.000 0.245 111 V C 2.591 178.688 176.094 0.004 0.000 1.044 111 V CA 2.048 64.355 62.300 0.011 0.000 1.036 111 V CB -0.772 31.058 31.823 0.010 0.000 0.664 111 V HN 0.660 nan 8.190 nan 0.000 0.453 112 R N 0.302 120.807 120.500 0.008 0.000 2.083 112 R HA -0.218 4.123 4.340 0.001 0.000 0.237 112 R C 2.023 178.325 176.300 0.004 0.000 1.137 112 R CA 2.250 58.352 56.100 0.004 0.000 0.951 112 R CB -0.385 29.921 30.300 0.008 0.000 0.851 112 R HN 0.482 nan 8.270 nan 0.000 0.434 113 D N -0.304 120.101 120.400 0.008 0.000 2.144 113 D HA -0.132 4.508 4.640 0.001 0.000 0.199 113 D C 1.911 178.213 176.300 0.004 0.000 0.984 113 D CA 1.204 55.208 54.000 0.007 0.000 0.834 113 D CB -0.138 40.668 40.800 0.010 0.000 0.955 113 D HN 0.112 nan 8.370 nan 0.000 0.465 114 V N 0.934 120.850 119.914 0.002 0.000 2.295 114 V HA -0.207 3.914 4.120 0.001 0.000 0.246 114 V C 2.661 178.750 176.094 -0.007 0.000 1.049 114 V CA 1.075 63.373 62.300 -0.002 0.000 1.024 114 V CB -0.421 31.399 31.823 -0.006 0.000 0.648 114 V HN 0.220 nan 8.190 nan 0.000 0.447 115 L N -0.104 121.113 121.223 -0.010 0.000 2.042 115 L HA -0.201 4.139 4.340 0.001 0.000 0.210 115 L C 2.198 179.063 176.870 -0.008 0.000 1.076 115 L CA 1.668 56.501 54.840 -0.012 0.000 0.749 115 L CB -0.550 41.500 42.059 -0.014 0.000 0.893 115 L HN 0.391 nan 8.230 nan 0.000 0.432 116 D N -1.236 119.161 120.400 -0.005 0.000 2.323 116 D HA -0.087 4.553 4.640 0.001 0.000 0.209 116 D C 2.028 178.328 176.300 -0.001 0.000 0.973 116 D CA 0.651 54.650 54.000 -0.003 0.000 0.874 116 D CB 0.174 40.974 40.800 -0.001 0.000 0.930 116 D HN 0.336 nan 8.370 nan 0.000 0.521 117 Q N -0.237 119.563 119.800 -0.000 0.000 2.317 117 Q HA 0.110 4.451 4.340 0.001 0.000 0.220 117 Q C 0.100 176.101 176.000 0.001 0.000 0.873 117 Q CA 0.347 56.151 55.803 0.001 0.000 0.936 117 Q CB 0.907 29.648 28.738 0.003 0.000 1.105 117 Q HN 0.089 nan 8.270 nan 0.000 0.520 118 T N 2.622 117.176 114.554 -0.000 0.000 2.743 118 T HA 0.291 4.642 4.350 0.001 0.000 0.293 118 T C 0.423 175.123 174.700 0.001 0.000 0.945 118 T CA -0.187 61.914 62.100 0.001 0.000 1.030 118 T CB 1.202 70.070 68.868 -0.001 0.000 0.912 118 T HN 0.210 nan 8.240 nan 0.000 0.483 119 T N 1.010 115.566 114.554 0.004 0.000 2.897 119 T HA 0.491 4.841 4.350 0.001 0.000 0.278 119 T C 1.603 176.307 174.700 0.007 0.000 0.981 119 T CA -1.048 61.054 62.100 0.004 0.000 0.973 119 T CB 0.647 69.517 68.868 0.003 0.000 1.092 119 T HN 0.366 nan 8.240 nan 0.000 0.543 120 L N 0.479 121.706 121.223 0.008 0.000 2.083 120 L HA -0.086 4.255 4.340 0.001 0.000 0.209 120 L C 3.135 180.015 176.870 0.016 0.000 1.083 120 L CA 1.166 56.014 54.840 0.013 0.000 0.752 120 L CB -0.802 41.264 42.059 0.012 0.000 0.899 120 L HN 0.743 nan 8.230 nan 0.000 0.433 121 S N -0.239 115.467 115.700 0.010 0.000 2.370 121 S HA -0.199 4.271 4.470 0.001 0.000 0.226 121 S C 1.539 176.141 174.600 0.003 0.000 1.033 121 S CA 1.462 59.665 58.200 0.005 0.000 1.011 121 S CB -0.313 62.888 63.200 0.001 0.000 0.852 121 S HN 0.451 nan 8.310 nan 0.000 0.457 122 D N 1.587 121.991 120.400 0.005 0.000 2.116 122 D HA -0.103 4.537 4.640 0.001 0.000 0.193 122 D C 1.930 178.244 176.300 0.022 0.000 0.998 122 D CA 0.930 54.934 54.000 0.007 0.000 0.836 122 D CB -0.477 40.329 40.800 0.010 0.000 0.951 122 D HN 0.324 nan 8.370 nan 0.000 0.449 123 L N 0.243 121.488 121.223 0.036 0.000 2.046 123 L HA -0.150 4.191 4.340 0.001 0.000 0.208 123 L C 2.651 179.590 176.870 0.115 0.000 1.077 123 L CA 0.716 55.597 54.840 0.070 0.000 0.747 123 L CB -0.475 41.616 42.059 0.052 0.000 0.896 123 L HN 0.055 nan 8.230 nan 0.000 0.432 124 L N -0.294 120.973 121.223 0.073 0.000 2.131 124 L HA -0.215 4.126 4.340 0.001 0.000 0.210 124 L C 2.602 179.445 176.870 -0.044 0.000 1.092 124 L CA 1.319 56.207 54.840 0.079 0.000 0.759 124 L CB -0.420 41.661 42.059 0.037 0.000 0.903 124 L HN 0.252 nan 8.230 nan 0.000 0.435 125 K N -0.563 119.768 120.400 -0.115 0.000 2.103 125 K HA -0.110 4.210 4.320 0.001 0.000 0.204 125 K C 0.200 176.469 176.600 -0.552 0.000 1.052 125 K CA 0.767 56.887 56.287 -0.278 0.000 0.945 125 K CB -0.312 32.108 32.500 -0.132 0.000 0.722 125 K HN 0.485 nan 8.250 nan 0.000 0.443 126 H N -0.136 118.945 119.070 0.019 0.000 2.394 126 H HA -0.142 4.415 4.556 0.001 0.000 0.322 126 H C 0.293 175.637 175.328 0.027 0.000 1.012 126 H CA 0.493 56.556 56.048 0.024 0.000 1.084 126 H CB -2.502 27.278 29.762 0.030 0.000 1.597 126 H HN 0.186 nan 8.280 nan 0.000 0.375 127 S N -1.475 114.250 115.700 0.042 0.000 2.556 127 S HA 0.108 4.579 4.470 0.001 0.000 0.216 127 S C 0.620 175.256 174.600 0.061 0.000 0.970 127 S CA 0.102 58.321 58.200 0.032 0.000 0.912 127 S CB 0.549 63.742 63.200 -0.012 0.000 0.790 127 S HN 0.575 nan 8.310 nan 0.000 0.504 128 T N 3.461 118.062 114.554 0.078 0.000 2.869 128 T HA 0.246 4.597 4.350 0.001 0.000 0.295 128 T C -0.490 174.263 174.700 0.088 0.000 0.987 128 T CA -0.369 61.775 62.100 0.073 0.000 1.109 128 T CB 0.940 69.849 68.868 0.069 0.000 0.932 128 T HN 0.191 nan 8.240 nan 0.000 0.518 129 D N 1.867 122.312 120.400 0.074 0.000 2.382 129 D HA 0.019 4.660 4.640 0.001 0.000 0.259 129 D C 1.449 177.805 176.300 0.094 0.000 1.224 129 D CA 0.001 54.044 54.000 0.072 0.000 0.894 129 D CB 0.759 41.590 40.800 0.051 0.000 1.127 129 D HN 0.506 nan 8.370 nan 0.000 0.487 130 S N 3.450 119.214 115.700 0.108 0.000 2.419 130 S HA -0.200 4.270 4.470 0.001 0.000 0.233 130 S C 0.806 175.453 174.600 0.078 0.000 1.016 130 S CA 1.212 59.509 58.200 0.161 0.000 0.974 130 S CB -0.432 62.868 63.200 0.167 0.000 0.786 130 S HN 0.740 nan 8.310 nan 0.000 0.492 131 E N -0.793 119.423 120.200 0.027 0.000 3.170 131 E HA -0.173 4.177 4.350 0.001 0.000 0.284 131 E C -1.163 175.395 176.600 -0.070 0.000 0.967 131 E CA 0.537 56.933 56.400 -0.007 0.000 0.919 131 E CB -1.838 27.873 29.700 0.019 0.000 1.469 131 E HN 0.399 nan 8.360 nan 0.000 0.444 132 L N 1.670 122.817 121.223 -0.127 0.000 2.328 132 L HA 0.109 4.449 4.340 0.001 0.000 0.280 132 L C 1.821 178.609 176.870 -0.136 0.000 1.111 132 L CA 1.069 55.786 54.840 -0.204 0.000 0.909 132 L CB 0.441 42.289 42.059 -0.352 0.000 1.277 132 L HN 0.197 nan 8.230 nan 0.000 0.433 133 T N -1.403 113.093 114.554 -0.098 0.000 2.778 133 T HA -0.101 4.250 4.350 0.001 0.000 0.269 133 T C 0.482 175.120 174.700 -0.103 0.000 1.050 133 T CA 1.395 63.448 62.100 -0.078 0.000 1.137 133 T CB -0.201 68.634 68.868 -0.055 0.000 0.860 133 T HN 0.634 nan 8.240 nan 0.000 0.468 134 D N -1.205 119.111 120.400 -0.141 0.000 2.713 134 D HA 0.427 5.067 4.640 0.001 0.000 0.306 134 D C 0.547 176.681 176.300 -0.276 0.000 1.299 134 D CA -0.113 53.775 54.000 -0.186 0.000 0.823 134 D CB 1.001 41.725 40.800 -0.126 0.000 1.353 134 D HN 0.521 nan 8.370 nan 0.000 0.447 135 G N -0.758 107.801 108.800 -0.402 0.000 2.598 135 G HA2 -0.155 3.806 3.960 0.001 0.000 0.269 135 G HA3 -0.155 3.806 3.960 0.001 0.000 0.269 135 G C -1.180 173.261 174.900 -0.765 0.000 1.289 135 G CA 0.657 45.428 45.100 -0.548 0.000 0.926 135 G HN 0.649 nan 8.290 nan 0.000 0.567 139 Y N 3.788 124.134 120.300 0.077 0.000 2.301 139 Y HA 0.646 5.197 4.550 0.001 0.000 0.325 139 Y C 0.912 176.859 175.900 0.079 0.000 1.203 139 Y CA -0.995 57.143 58.100 0.062 0.000 1.255 139 Y CB 0.818 39.287 38.460 0.015 0.000 1.232 139 Y HN 0.482 nan 8.280 nan 0.000 0.501 140 I N 0.000 120.707 120.570 0.229 0.000 2.984 140 I HA 0.000 4.171 4.170 0.001 0.000 0.288 140 I CA 0.000 61.395 61.300 0.158 0.000 1.566 140 I CB 0.000 38.078 38.000 0.130 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494