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 1w94_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXLLTTSRKP SQRTRSFSQR LSRIXGWRYI NRGKXSLRDV LIEARGPVAV DATA SEQUENCE VSERHGNPAR ITFLDERGGE RGYILFNPSF EXKKPELADK AVRVSScPPG DATA SEQUENCE SEGLcNLXGL EVDESSSRDA WSIRTDEEYA WVXELXDARG TPAGFKLLIR DATA SEQUENCE DFRVG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.292 175.328 -0.060 0.000 0.993 0 H CA 0.000 56.102 56.048 0.090 0.000 1.023 0 H CB 0.000 29.830 29.762 0.113 0.000 1.292 3 L N 3.607 124.835 121.223 0.008 0.000 2.334 3 L HA 0.845 5.191 4.340 0.011 0.000 0.276 3 L C -0.639 176.225 176.870 -0.009 0.000 1.014 3 L CA 0.329 55.203 54.840 0.058 0.000 0.815 3 L CB 1.751 43.998 42.059 0.312 0.000 1.268 3 L HN 0.887 nan 8.230 nan 0.000 0.428 4 T N 1.903 116.441 114.554 -0.027 0.000 2.754 4 T HA 0.692 5.049 4.350 0.011 0.000 0.296 4 T C -0.543 174.186 174.700 0.049 0.000 1.205 4 T CA 0.212 62.252 62.100 -0.099 0.000 1.009 4 T CB 1.529 70.301 68.868 -0.159 0.000 1.368 4 T HN 0.915 nan 8.240 nan 0.000 0.509 5 T N -0.526 114.060 114.554 0.054 0.000 2.938 5 T HA 0.722 5.079 4.350 0.011 0.000 0.285 5 T C 0.413 175.140 174.700 0.045 0.000 1.028 5 T CA -0.395 61.767 62.100 0.103 0.000 1.005 5 T CB 0.902 69.865 68.868 0.158 0.000 1.157 5 T HN 0.851 nan 8.240 nan 0.000 0.550 6 S N 0.294 116.023 115.700 0.049 0.000 2.580 6 S HA 0.279 4.756 4.470 0.011 0.000 0.266 6 S C 0.288 174.902 174.600 0.022 0.000 1.354 6 S CA -0.878 57.336 58.200 0.022 0.000 1.008 6 S CB -0.133 63.077 63.200 0.017 0.000 0.898 6 S HN 0.770 nan 8.310 nan 0.000 0.555 7 R N 1.127 121.632 120.500 0.008 0.000 2.590 7 R HA 0.144 4.491 4.340 0.011 0.000 0.274 7 R C 0.013 176.322 176.300 0.016 0.000 1.061 7 R CA 0.012 56.117 56.100 0.008 0.000 1.081 7 R CB 0.063 30.362 30.300 -0.001 0.000 0.984 7 R HN 0.705 nan 8.270 nan 0.000 0.448 8 K N 0.426 120.840 120.400 0.022 0.000 3.653 8 K HA -0.136 4.191 4.320 0.011 0.000 0.275 8 K C -2.247 174.376 176.600 0.037 0.000 0.962 8 K CA 0.084 56.388 56.287 0.028 0.000 0.773 8 K CB -1.229 31.281 32.500 0.017 0.000 1.463 8 K HN 0.523 nan 8.250 nan 0.000 0.450 9 P HA 0.072 nan 4.420 nan 0.000 0.277 9 P C 0.095 177.440 177.300 0.075 0.000 1.240 9 P CA -0.434 62.710 63.100 0.074 0.000 0.798 9 P CB 1.150 32.916 31.700 0.110 0.000 0.979 10 S N 0.910 116.654 115.700 0.075 0.000 2.608 10 S HA 0.038 4.515 4.470 0.011 0.000 0.261 10 S C 1.440 176.097 174.600 0.095 0.000 1.314 10 S CA -0.185 58.059 58.200 0.074 0.000 0.992 10 S CB 0.465 63.706 63.200 0.067 0.000 0.935 10 S HN 0.435 nan 8.310 nan 0.000 0.564 11 Q N 0.486 120.339 119.800 0.088 0.000 2.112 11 Q HA -0.168 4.179 4.340 0.011 0.000 0.206 11 Q C 2.405 178.488 176.000 0.139 0.000 0.987 11 Q CA 2.110 57.974 55.803 0.100 0.000 0.858 11 Q CB -0.225 28.563 28.738 0.083 0.000 0.905 11 Q HN 0.794 nan 8.270 nan 0.000 0.420 12 R N -1.088 119.500 120.500 0.147 0.000 2.081 12 R HA -0.115 4.232 4.340 0.011 0.000 0.235 12 R C 1.950 178.413 176.300 0.272 0.000 1.131 12 R CA 1.795 58.027 56.100 0.220 0.000 0.960 12 R CB -0.227 30.175 30.300 0.169 0.000 0.856 12 R HN 0.252 nan 8.270 nan 0.000 0.436 13 T N 0.497 115.172 114.554 0.202 0.000 2.746 13 T HA -0.100 4.257 4.350 0.011 0.000 0.267 13 T C 1.758 176.619 174.700 0.268 0.000 1.039 13 T CA 1.279 63.520 62.100 0.234 0.000 1.142 13 T CB -0.138 68.827 68.868 0.161 0.000 0.866 13 T HN 0.330 nan 8.240 nan 0.000 0.444 14 R N 0.803 121.421 120.500 0.197 0.000 2.080 14 R HA -0.060 4.286 4.340 0.011 0.000 0.236 14 R C 2.980 179.320 176.300 0.067 0.000 1.137 14 R CA 1.628 57.817 56.100 0.149 0.000 0.943 14 R CB -0.510 29.866 30.300 0.127 0.000 0.846 14 R HN 0.242 nan 8.270 nan 0.000 0.431 15 S N 0.651 116.422 115.700 0.119 0.000 2.353 15 S HA -0.190 4.286 4.470 0.011 0.000 0.222 15 S C 1.566 176.171 174.600 0.008 0.000 1.035 15 S CA 1.515 59.774 58.200 0.098 0.000 1.025 15 S CB -0.399 62.951 63.200 0.249 0.000 0.902 15 S HN 0.311 nan 8.310 nan 0.000 0.440 16 F N 2.404 122.316 119.950 -0.064 0.000 2.091 16 F HA -0.180 4.353 4.527 0.009 0.000 0.299 16 F C 2.409 178.159 175.800 -0.084 0.000 1.103 16 F CA 1.788 59.643 58.000 -0.242 0.000 1.228 16 F CB -0.670 38.297 39.000 -0.054 0.000 0.984 16 F HN 0.103 nan 8.300 nan 0.000 0.477 17 S N -0.089 115.566 115.700 -0.075 0.000 2.387 17 S HA -0.164 4.313 4.470 0.011 0.000 0.226 17 S C 1.831 176.212 174.600 -0.366 0.000 1.026 17 S CA 1.115 59.234 58.200 -0.135 0.000 0.972 17 S CB -0.339 63.007 63.200 0.244 0.000 0.814 17 S HN 0.522 nan 8.310 nan 0.000 0.477 18 Q N 0.831 120.307 119.800 -0.539 0.000 2.050 18 Q HA -0.047 4.299 4.340 0.011 0.000 0.202 18 Q C 2.469 178.219 176.000 -0.416 0.000 0.980 18 Q CA 0.966 56.371 55.803 -0.664 0.000 0.840 18 Q CB -0.163 28.236 28.738 -0.565 0.000 0.898 18 Q HN 0.316 nan 8.270 nan 0.000 0.424 19 R N 0.451 120.727 120.500 -0.374 0.000 2.094 19 R HA -0.193 4.153 4.340 0.011 0.000 0.239 19 R C 2.372 178.352 176.300 -0.533 0.000 1.137 19 R CA 1.330 57.192 56.100 -0.397 0.000 0.943 19 R CB -0.745 29.338 30.300 -0.361 0.000 0.850 19 R HN 0.242 nan 8.270 nan 0.000 0.433 20 L N 1.100 121.960 121.223 -0.604 0.000 2.046 20 L HA -0.165 4.181 4.340 0.011 0.000 0.208 20 L C 2.433 179.052 176.870 -0.419 0.000 1.077 20 L CA 2.301 56.797 54.840 -0.573 0.000 0.747 20 L CB -0.592 41.134 42.059 -0.555 0.000 0.896 20 L HN 0.212 nan 8.230 nan 0.000 0.432 21 S N -1.003 114.543 115.700 -0.256 0.000 2.383 21 S HA -0.197 4.280 4.470 0.011 0.000 0.227 21 S C 2.155 176.645 174.600 -0.183 0.000 1.026 21 S CA 0.915 59.064 58.200 -0.086 0.000 0.981 21 S CB -0.516 62.761 63.200 0.128 0.000 0.818 21 S HN 0.484 nan 8.310 nan 0.000 0.472 22 R N 0.761 121.121 120.500 -0.234 0.000 2.073 22 R HA 0.212 4.559 4.340 0.011 0.000 0.234 22 R C 1.084 177.208 176.300 -0.293 0.000 1.134 22 R CA 1.169 57.133 56.100 -0.227 0.000 0.952 22 R CB -0.669 29.496 30.300 -0.225 0.000 0.850 22 R HN 0.446 nan 8.270 nan 0.000 0.433 26 W N 1.292 122.529 121.300 -0.104 0.000 2.313 26 W HA 0.605 5.272 4.660 0.013 0.000 0.328 26 W C 0.812 177.323 176.519 -0.014 0.000 1.197 26 W CA -1.723 55.581 57.345 -0.069 0.000 1.235 26 W CB 0.714 30.155 29.460 -0.032 0.000 1.158 26 W HN 0.186 nan 8.180 nan 0.000 0.578 27 R N 2.849 123.476 120.500 0.213 0.000 2.401 27 R HA 0.092 4.439 4.340 0.011 0.000 0.299 27 R C -1.075 175.330 176.300 0.175 0.000 1.064 27 R CA -0.166 56.020 56.100 0.144 0.000 1.000 27 R CB 0.163 30.507 30.300 0.073 0.000 0.973 27 R HN 0.442 nan 8.270 nan 0.000 0.438 28 Y N 6.543 126.873 120.300 0.051 0.000 2.330 28 Y HA 0.414 4.971 4.550 0.012 0.000 0.336 28 Y C -0.510 175.404 175.900 0.025 0.000 1.036 28 Y CA -0.954 57.170 58.100 0.041 0.000 1.125 28 Y CB 0.826 39.304 38.460 0.030 0.000 1.194 28 Y HN 0.579 nan 8.280 nan 0.000 0.469 29 I N 2.908 123.062 120.570 -0.693 0.000 2.608 29 I HA 0.534 4.711 4.170 0.011 0.000 0.295 29 I C -1.009 174.652 176.117 -0.760 0.000 1.049 29 I CA -1.191 59.789 61.300 -0.533 0.000 1.063 29 I CB 1.928 39.779 38.000 -0.248 0.000 1.248 29 I HN 0.479 nan 8.210 nan 0.000 0.424 30 N N 3.408 121.886 118.700 -0.370 0.000 2.492 30 N HA 0.064 4.810 4.740 0.011 0.000 0.262 30 N C 0.683 176.103 175.510 -0.150 0.000 1.202 30 N CA -0.162 52.774 53.050 -0.189 0.000 0.926 30 N CB 1.382 39.862 38.487 -0.012 0.000 1.078 30 N HN 0.636 nan 8.380 nan 0.000 0.454 31 R N 2.640 123.081 120.500 -0.099 0.000 2.115 31 R HA -0.014 4.333 4.340 0.011 0.000 0.226 31 R C 1.316 177.591 176.300 -0.041 0.000 1.100 31 R CA 1.367 57.425 56.100 -0.070 0.000 0.980 31 R CB -0.797 29.482 30.300 -0.035 0.000 0.875 31 R HN 0.865 nan 8.270 nan 0.000 0.445 32 G N 0.568 109.356 108.800 -0.020 0.000 2.672 32 G HA2 -0.410 3.557 3.960 0.011 0.000 0.324 32 G HA3 -0.410 3.557 3.960 0.011 0.000 0.324 32 G C -0.368 174.527 174.900 -0.008 0.000 1.286 32 G CA 1.017 46.112 45.100 -0.009 0.000 1.004 32 G HN 0.448 nan 8.290 nan 0.000 0.548 36 L N 1.655 122.865 121.223 -0.022 0.000 2.042 36 L HA 0.089 4.436 4.340 0.011 0.000 0.210 36 L C 2.829 179.685 176.870 -0.024 0.000 1.076 36 L CA 2.362 57.187 54.840 -0.025 0.000 0.749 36 L CB -0.760 41.287 42.059 -0.021 0.000 0.893 36 L HN 0.909 nan 8.230 nan 0.000 0.432 37 R N -0.684 119.805 120.500 -0.019 0.000 2.091 37 R HA -0.200 4.147 4.340 0.011 0.000 0.238 37 R C 1.824 178.112 176.300 -0.020 0.000 1.136 37 R CA 2.017 58.107 56.100 -0.017 0.000 0.959 37 R CB -0.273 30.019 30.300 -0.013 0.000 0.856 37 R HN 0.362 nan 8.270 nan 0.000 0.437 38 D N -0.445 119.942 120.400 -0.021 0.000 2.183 38 D HA -0.082 4.565 4.640 0.011 0.000 0.203 38 D C 1.892 178.174 176.300 -0.030 0.000 0.969 38 D CA 0.905 54.891 54.000 -0.023 0.000 0.842 38 D CB 0.063 40.851 40.800 -0.021 0.000 0.957 38 D HN 0.101 nan 8.370 nan 0.000 0.484 39 V N 0.979 120.871 119.914 -0.036 0.000 2.343 39 V HA -0.219 3.908 4.120 0.011 0.000 0.247 39 V C 2.577 178.646 176.094 -0.043 0.000 1.051 39 V CA 1.171 63.443 62.300 -0.047 0.000 1.036 39 V CB -0.437 31.353 31.823 -0.054 0.000 0.654 39 V HN 0.202 nan 8.190 nan 0.000 0.451 40 L N -0.857 120.345 121.223 -0.035 0.000 2.141 40 L HA -0.129 4.217 4.340 0.011 0.000 0.209 40 L C 2.332 179.187 176.870 -0.026 0.000 1.094 40 L CA 1.393 56.214 54.840 -0.031 0.000 0.763 40 L CB -0.478 41.566 42.059 -0.024 0.000 0.908 40 L HN 0.252 nan 8.230 nan 0.000 0.437 41 I N -0.024 120.532 120.570 -0.023 0.000 2.179 41 I HA -0.289 3.888 4.170 0.011 0.000 0.242 41 I C 2.654 178.758 176.117 -0.022 0.000 1.088 41 I CA 1.329 62.617 61.300 -0.020 0.000 1.357 41 I CB -0.134 37.855 38.000 -0.017 0.000 1.051 41 I HN 0.279 nan 8.210 nan 0.000 0.409 42 E N 1.396 121.580 120.200 -0.027 0.000 2.106 42 E HA -0.177 4.179 4.350 0.011 0.000 0.192 42 E C 2.013 178.596 176.600 -0.029 0.000 0.984 42 E CA 1.614 57.997 56.400 -0.029 0.000 0.806 42 E CB -0.113 29.564 29.700 -0.038 0.000 0.750 42 E HN 0.419 nan 8.360 nan 0.000 0.458 43 A N 0.586 123.386 122.820 -0.034 0.000 1.929 43 A HA -0.019 4.308 4.320 0.011 0.000 0.216 43 A C 0.719 178.288 177.584 -0.024 0.000 1.176 43 A CA 0.931 52.947 52.037 -0.035 0.000 0.628 43 A CB -0.189 18.782 19.000 -0.047 0.000 0.816 43 A HN 0.230 nan 8.150 nan 0.000 0.444 44 R N -0.762 119.725 120.500 -0.021 0.000 3.251 44 R HA -0.177 4.170 4.340 0.011 0.000 0.249 44 R C 0.388 176.679 176.300 -0.014 0.000 0.949 44 R CA 0.850 56.941 56.100 -0.015 0.000 0.645 44 R CB -2.539 27.755 30.300 -0.010 0.000 1.065 44 R HN 1.410 nan 8.270 nan 0.000 0.452 45 G N -0.947 107.842 108.800 -0.020 0.000 2.320 45 G HA2 0.289 4.255 3.960 0.011 0.000 0.297 45 G HA3 0.289 4.255 3.960 0.011 0.000 0.297 45 G C -3.161 171.718 174.900 -0.034 0.000 1.344 45 G CA -1.081 44.006 45.100 -0.021 0.000 0.851 45 G HN -0.066 nan 8.290 nan 0.000 0.567 46 P HA 0.411 nan 4.420 nan 0.000 0.269 46 P C -0.007 177.234 177.300 -0.099 0.000 1.209 46 P CA -0.115 62.951 63.100 -0.057 0.000 0.776 46 P CB 1.483 33.147 31.700 -0.059 0.000 0.876 47 V N 0.416 120.271 119.914 -0.098 0.000 2.914 47 V HA 0.886 5.013 4.120 0.011 0.000 0.314 47 V C -1.221 174.760 176.094 -0.188 0.000 1.084 47 V CA -1.149 61.063 62.300 -0.146 0.000 0.963 47 V CB 1.948 33.707 31.823 -0.107 0.000 1.025 47 V HN 0.675 nan 8.190 nan 0.000 0.432 48 A N 4.363 127.007 122.820 -0.293 0.000 2.342 48 A HA 0.873 5.199 4.320 0.011 0.000 0.323 48 A C -0.901 176.543 177.584 -0.234 0.000 1.125 48 A CA -0.630 51.155 52.037 -0.420 0.000 0.785 48 A CB 1.798 20.419 19.000 -0.632 0.000 1.221 48 A HN 1.440 nan 8.150 nan 0.000 0.463 49 V N 3.018 122.806 119.914 -0.209 0.000 2.378 49 V HA 0.311 4.438 4.120 0.011 0.000 0.288 49 V C -0.213 175.872 176.094 -0.016 0.000 1.016 49 V CA -0.595 61.659 62.300 -0.076 0.000 0.840 49 V CB 1.456 33.245 31.823 -0.056 0.000 0.994 49 V HN 0.624 nan 8.190 nan 0.000 0.431 50 V N 5.076 125.047 119.914 0.096 0.000 2.389 50 V HA 0.366 4.493 4.120 0.011 0.000 0.264 50 V C 0.663 176.847 176.094 0.150 0.000 1.049 50 V CA -0.057 62.367 62.300 0.208 0.000 0.932 50 V CB 1.010 33.065 31.823 0.386 0.000 1.011 50 V HN 1.023 nan 8.190 nan 0.000 0.475 51 S N 4.122 119.891 115.700 0.116 0.000 2.690 51 S HA 0.770 5.247 4.470 0.011 0.000 0.291 51 S C -0.592 174.028 174.600 0.032 0.000 1.138 51 S CA -1.007 57.228 58.200 0.058 0.000 1.013 51 S CB 1.947 65.157 63.200 0.017 0.000 1.053 51 S HN 0.737 nan 8.310 nan 0.000 0.539 52 E N 0.178 120.376 120.200 -0.003 0.000 2.281 52 E HA 0.630 4.987 4.350 0.011 0.000 0.262 52 E C -1.038 175.522 176.600 -0.066 0.000 0.933 52 E CA -1.135 55.242 56.400 -0.037 0.000 0.809 52 E CB 1.413 31.101 29.700 -0.020 0.000 1.242 52 E HN 0.552 nan 8.360 nan 0.000 0.418 53 R N 0.913 121.368 120.500 -0.075 0.000 2.513 53 R HA 0.341 4.688 4.340 0.011 0.000 0.301 53 R C -0.802 175.466 176.300 -0.053 0.000 0.968 53 R CA -0.868 55.157 56.100 -0.125 0.000 0.872 53 R CB 1.061 31.332 30.300 -0.048 0.000 1.177 53 R HN 0.667 nan 8.270 nan 0.000 0.444 54 H N 1.206 120.263 119.070 -0.022 0.000 2.791 54 H HA -0.199 4.363 4.556 0.011 0.000 0.302 54 H C 0.981 176.299 175.328 -0.017 0.000 1.198 54 H CA 1.259 57.296 56.048 -0.018 0.000 1.145 54 H CB -1.080 28.669 29.762 -0.021 0.000 1.385 54 H HN 1.208 nan 8.280 nan 0.000 0.409 55 G N -0.434 108.387 108.800 0.036 0.000 2.179 55 G HA2 -0.307 3.660 3.960 0.011 0.000 0.260 55 G HA3 -0.307 3.660 3.960 0.011 0.000 0.260 55 G C 0.081 174.996 174.900 0.025 0.000 0.977 55 G CA 0.331 45.451 45.100 0.034 0.000 0.641 55 G HN 0.513 nan 8.290 nan 0.000 0.533 56 N N 1.538 120.239 118.700 0.000 0.000 2.399 56 N HA 0.527 5.274 4.740 0.011 0.000 0.295 56 N C -2.803 172.637 175.510 -0.117 0.000 1.048 56 N CA -1.601 51.418 53.050 -0.052 0.000 0.886 56 N CB 1.867 40.310 38.487 -0.073 0.000 1.185 56 N HN 0.043 nan 8.380 nan 0.000 0.487 57 P HA 0.099 nan 4.420 nan 0.000 0.267 57 P C -0.389 176.552 177.300 -0.600 0.000 1.205 57 P CA 0.054 62.985 63.100 -0.283 0.000 0.765 57 P CB 0.810 32.301 31.700 -0.348 0.000 0.828 58 A N 3.621 126.179 122.820 -0.437 0.000 2.295 58 A HA 0.203 4.530 4.320 0.011 0.000 0.193 58 A C 0.721 178.222 177.584 -0.138 0.000 1.512 58 A CA 0.267 52.061 52.037 -0.405 0.000 1.103 58 A CB 0.390 19.294 19.000 -0.161 0.000 1.331 58 A HN 0.496 nan 8.150 nan 0.000 0.501 59 R N 0.122 120.705 120.500 0.138 0.000 2.584 59 R HA 0.634 4.981 4.340 0.011 0.000 0.276 59 R C -2.160 174.387 176.300 0.412 0.000 1.046 59 R CA -0.544 55.769 56.100 0.356 0.000 0.906 59 R CB 1.211 31.604 30.300 0.155 0.000 1.215 59 R HN 0.216 nan 8.270 nan 0.000 0.449 60 I N 3.176 123.964 120.570 0.364 0.000 2.362 60 I HA 0.282 4.459 4.170 0.011 0.000 0.289 60 I C -0.315 175.769 176.117 -0.055 0.000 0.994 60 I CA -0.720 60.610 61.300 0.050 0.000 1.158 60 I CB 2.199 40.121 38.000 -0.129 0.000 1.315 60 I HN 0.492 nan 8.210 nan 0.000 0.451 61 T N 6.192 120.652 114.554 -0.158 0.000 2.795 61 T HA 0.535 4.892 4.350 0.011 0.000 0.282 61 T C -0.536 174.001 174.700 -0.272 0.000 0.980 61 T CA -0.238 61.835 62.100 -0.046 0.000 1.012 61 T CB 0.569 69.446 68.868 0.016 0.000 0.936 61 T HN 0.111 nan 8.240 nan 0.000 0.457 62 F N 3.505 123.497 119.950 0.071 0.000 2.427 62 F HA 0.527 5.060 4.527 0.010 0.000 0.346 62 F C -0.260 175.536 175.800 -0.007 0.000 1.120 62 F CA -1.247 56.749 58.000 -0.006 0.000 1.033 62 F CB 0.978 39.960 39.000 -0.031 0.000 1.126 62 F HN 0.080 nan 8.300 nan 0.000 0.462 63 L N 2.840 124.121 121.223 0.097 0.000 2.342 63 L HA 0.396 4.743 4.340 0.011 0.000 0.271 63 L C -0.235 176.653 176.870 0.030 0.000 1.008 63 L CA -1.001 53.870 54.840 0.052 0.000 0.818 63 L CB 1.440 43.504 42.059 0.008 0.000 1.296 63 L HN 0.602 nan 8.230 nan 0.000 0.427 64 D N -0.113 120.300 120.400 0.021 0.000 2.411 64 D HA 0.078 4.725 4.640 0.011 0.000 0.251 64 D C 0.908 177.203 176.300 -0.008 0.000 1.201 64 D CA -0.297 53.704 54.000 0.001 0.000 0.996 64 D CB 0.629 41.429 40.800 -0.000 0.000 1.101 64 D HN 0.675 nan 8.370 nan 0.000 0.504 65 E N -0.384 119.809 120.200 -0.013 0.000 2.204 65 E HA -0.267 4.090 4.350 0.011 0.000 0.195 65 E C 1.281 177.874 176.600 -0.012 0.000 0.990 65 E CA 0.963 57.354 56.400 -0.015 0.000 0.821 65 E CB -0.368 29.323 29.700 -0.014 0.000 0.750 65 E HN 0.539 nan 8.360 nan 0.000 0.477 66 R N -0.071 120.425 120.500 -0.007 0.000 2.317 66 R HA 0.339 4.685 4.340 0.011 0.000 0.208 66 R C 1.263 177.562 176.300 -0.003 0.000 0.914 66 R CA 0.363 56.460 56.100 -0.005 0.000 1.060 66 R CB 0.259 30.557 30.300 -0.003 0.000 1.015 66 R HN 0.255 nan 8.270 nan 0.000 0.498 67 G N 0.222 109.021 108.800 -0.002 0.000 2.157 67 G HA2 -0.242 3.724 3.960 0.011 0.000 0.239 67 G HA3 -0.242 3.724 3.960 0.011 0.000 0.239 67 G C 0.411 175.318 174.900 0.012 0.000 0.982 67 G CA -0.371 44.730 45.100 0.002 0.000 0.650 67 G HN 0.610 nan 8.290 nan 0.000 0.527 68 G N -0.148 108.661 108.800 0.015 0.000 2.441 68 G HA2 0.443 4.409 3.960 0.011 0.000 0.243 68 G HA3 0.443 4.409 3.960 0.011 0.000 0.243 68 G C -0.005 174.920 174.900 0.041 0.000 1.281 68 G CA 0.264 45.378 45.100 0.024 0.000 0.854 68 G HN 0.430 nan 8.290 nan 0.000 0.560 69 E N 1.923 122.157 120.200 0.057 0.000 2.105 69 E HA 0.133 4.490 4.350 0.011 0.000 0.285 69 E C 1.095 177.754 176.600 0.099 0.000 1.055 69 E CA -0.437 56.019 56.400 0.093 0.000 0.843 69 E CB 0.564 30.333 29.700 0.115 0.000 1.067 69 E HN 0.535 nan 8.360 nan 0.000 0.398 70 R N 2.588 123.154 120.500 0.111 0.000 2.090 70 R HA 0.092 4.439 4.340 0.011 0.000 0.228 70 R C 0.886 177.239 176.300 0.089 0.000 1.110 70 R CA 0.831 56.976 56.100 0.076 0.000 0.973 70 R CB 0.240 30.574 30.300 0.058 0.000 0.869 70 R HN 0.643 nan 8.270 nan 0.000 0.440 71 G N -1.117 107.793 108.800 0.184 0.000 2.341 71 G HA2 0.242 4.209 3.960 0.011 0.000 0.293 71 G HA3 0.242 4.209 3.960 0.011 0.000 0.293 71 G C -2.014 173.127 174.900 0.402 0.000 1.298 71 G CA -0.708 44.499 45.100 0.178 0.000 0.868 71 G HN 0.182 nan 8.290 nan 0.000 0.540 72 Y N -1.871 118.615 120.300 0.311 0.000 2.609 72 Y HA 0.839 5.395 4.550 0.011 0.000 0.336 72 Y C -1.110 175.014 175.900 0.375 0.000 1.129 72 Y CA -1.787 56.527 58.100 0.356 0.000 1.040 72 Y CB 1.209 39.799 38.460 0.216 0.000 1.310 72 Y HN 0.624 nan 8.280 nan 0.000 0.460 73 I N 3.445 124.361 120.570 0.576 0.000 2.465 73 I HA 0.425 4.602 4.170 0.011 0.000 0.291 73 I C -1.017 175.440 176.117 0.566 0.000 1.014 73 I CA -0.936 60.651 61.300 0.479 0.000 1.093 73 I CB 2.016 40.216 38.000 0.334 0.000 1.267 73 I HN 0.521 nan 8.210 nan 0.000 0.431 74 L N 7.055 128.599 121.223 0.535 0.000 2.295 74 L HA 0.641 4.988 4.340 0.011 0.000 0.285 74 L C -0.659 176.510 176.870 0.498 0.000 1.035 74 L CA -0.540 54.581 54.840 0.469 0.000 0.806 74 L CB 0.855 43.123 42.059 0.349 0.000 1.214 74 L HN 0.551 nan 8.230 nan 0.000 0.426 75 F N 0.904 120.945 119.950 0.152 0.000 2.741 75 F HA 0.591 5.124 4.527 0.009 0.000 0.313 75 F C -1.414 174.409 175.800 0.038 0.000 1.153 75 F CA -1.142 56.921 58.000 0.106 0.000 0.931 75 F CB 1.641 40.684 39.000 0.073 0.000 1.335 75 F HN 0.221 nan 8.300 nan 0.000 0.460 76 N N 2.076 120.688 118.700 -0.148 0.000 2.321 76 N HA 0.510 5.257 4.740 0.011 0.000 0.299 76 N C -3.039 172.392 175.510 -0.131 0.000 1.048 76 N CA -1.678 51.189 53.050 -0.306 0.000 0.836 76 N CB 2.376 40.821 38.487 -0.069 0.000 1.269 76 N HN 0.397 nan 8.380 nan 0.000 0.486 77 P HA 0.176 nan 4.420 nan 0.000 0.279 77 P C -0.725 176.608 177.300 0.055 0.000 1.252 77 P CA -0.363 62.750 63.100 0.022 0.000 0.811 77 P CB 1.104 32.742 31.700 -0.104 0.000 1.035 78 S N 1.990 117.737 115.700 0.078 0.000 2.776 78 S HA 0.718 5.195 4.470 0.011 0.000 0.284 78 S C -1.280 173.386 174.600 0.110 0.000 1.160 78 S CA -0.706 57.517 58.200 0.038 0.000 1.051 78 S CB -0.664 62.529 63.200 -0.011 0.000 1.037 78 S HN 0.346 nan 8.310 nan 0.000 0.485 79 F N 1.449 121.360 119.950 -0.066 0.000 2.608 79 F HA 0.732 5.266 4.527 0.010 0.000 0.309 79 F C -0.315 175.524 175.800 0.065 0.000 1.103 79 F CA -1.056 56.948 58.000 0.006 0.000 0.954 79 F CB 0.810 39.842 39.000 0.054 0.000 1.267 79 F HN 0.356 nan 8.300 nan 0.000 0.444 83 K N 4.067 124.489 120.400 0.036 0.000 2.451 83 K HA 0.156 4.482 4.320 0.011 0.000 0.280 83 K C -2.205 174.382 176.600 -0.021 0.000 1.020 83 K CA -1.149 55.141 56.287 0.004 0.000 1.008 83 K CB 0.404 32.891 32.500 -0.022 0.000 0.917 83 K HN 0.256 nan 8.250 nan 0.000 0.478 84 P HA -0.006 nan 4.420 nan 0.000 0.268 84 P C -1.205 176.034 177.300 -0.103 0.000 1.205 84 P CA -0.064 62.983 63.100 -0.089 0.000 0.771 84 P CB 0.652 32.246 31.700 -0.176 0.000 0.858 85 E N 2.943 123.089 120.200 -0.090 0.000 2.001 85 E HA 0.316 4.673 4.350 0.011 0.000 0.279 85 E C -1.200 175.334 176.600 -0.111 0.000 1.045 85 E CA -0.037 56.310 56.400 -0.087 0.000 0.833 85 E CB -0.507 29.155 29.700 -0.063 0.000 1.077 85 E HN 0.310 nan 8.360 nan 0.000 0.397 86 L N 3.120 124.268 121.223 -0.124 0.000 2.362 86 L HA 0.646 4.993 4.340 0.011 0.000 0.271 86 L C 0.516 177.320 176.870 -0.110 0.000 1.002 86 L CA -0.796 53.960 54.840 -0.140 0.000 0.818 86 L CB 2.052 44.000 42.059 -0.186 0.000 1.298 86 L HN 0.627 nan 8.230 nan 0.000 0.420 87 A N 0.691 123.450 122.820 -0.101 0.000 2.390 87 A HA 0.279 4.606 4.320 0.011 0.000 0.232 87 A C -0.064 177.473 177.584 -0.078 0.000 1.233 87 A CA 0.371 52.361 52.037 -0.079 0.000 0.907 87 A CB -0.017 18.945 19.000 -0.065 0.000 0.967 87 A HN 0.710 nan 8.150 nan 0.000 0.512 88 D N -1.001 119.341 120.400 -0.097 0.000 2.653 88 D HA 0.231 4.878 4.640 0.011 0.000 0.258 88 D C -1.216 175.011 176.300 -0.122 0.000 1.252 88 D CA -0.576 53.368 54.000 -0.092 0.000 0.777 88 D CB 0.929 41.685 40.800 -0.073 0.000 1.339 88 D HN 0.025 nan 8.370 nan 0.000 0.422 89 K N 0.569 120.902 120.400 -0.112 0.000 2.511 89 K HA 0.350 4.676 4.320 0.011 0.000 0.280 89 K C -0.116 176.407 176.600 -0.128 0.000 1.008 89 K CA 0.192 56.395 56.287 -0.139 0.000 1.050 89 K CB 0.440 32.870 32.500 -0.116 0.000 0.889 89 K HN 0.330 nan 8.250 nan 0.000 0.484 90 A N 3.473 126.194 122.820 -0.165 0.000 3.091 90 A HA 0.130 4.457 4.320 0.011 0.000 0.264 90 A C 0.803 178.430 177.584 0.070 0.000 1.673 90 A CA -0.525 51.431 52.037 -0.136 0.000 1.362 90 A CB -0.642 18.156 19.000 -0.336 0.000 1.137 90 A HN 0.610 nan 8.150 nan 0.000 0.617 91 V N -1.772 118.180 119.914 0.064 0.000 3.444 91 V HA 0.335 4.462 4.120 0.011 0.000 0.308 91 V C 0.525 176.706 176.094 0.146 0.000 1.371 91 V CA -0.183 62.206 62.300 0.149 0.000 1.141 91 V CB -1.041 30.882 31.823 0.167 0.000 1.037 91 V HN 0.556 nan 8.190 nan 0.000 0.433 92 R N -0.215 120.364 120.500 0.132 0.000 2.720 92 R HA 0.841 5.188 4.340 0.011 0.000 0.272 92 R C -1.266 175.132 176.300 0.164 0.000 0.991 92 R CA -0.524 55.636 56.100 0.100 0.000 1.010 92 R CB 2.609 32.933 30.300 0.041 0.000 1.141 92 R HN 0.204 nan 8.270 nan 0.000 0.494 93 V N 1.062 121.039 119.914 0.106 0.000 2.925 93 V HA 0.162 4.288 4.120 0.011 0.000 0.311 93 V C 0.691 176.818 176.094 0.054 0.000 1.104 93 V CA -0.299 62.069 62.300 0.114 0.000 0.954 93 V CB 2.344 34.209 31.823 0.070 0.000 1.022 93 V HN 1.000 nan 8.190 nan 0.000 0.427 94 S N 3.425 119.159 115.700 0.055 0.000 2.436 94 S HA 0.153 4.629 4.470 0.011 0.000 0.228 94 S C 0.703 175.314 174.600 0.019 0.000 1.014 94 S CA 0.774 58.993 58.200 0.032 0.000 0.950 94 S CB 0.032 63.253 63.200 0.035 0.000 0.784 94 S HN 1.414 nan 8.310 nan 0.000 0.504 95 S N -1.106 114.600 115.700 0.010 0.000 2.606 95 S HA 0.372 4.848 4.470 0.011 0.000 0.290 95 S C -1.834 172.739 174.600 -0.047 0.000 1.103 95 S CA -0.849 57.346 58.200 -0.010 0.000 0.870 95 S CB 0.675 63.881 63.200 0.009 0.000 1.077 95 S HN 0.430 nan 8.310 nan 0.000 0.448 96 c N 5.511 124.062 118.600 -0.083 0.000 2.242 96 c HA 0.544 5.120 4.570 0.011 0.000 0.317 96 c C -2.038 171.972 174.090 -0.134 0.000 1.087 96 c CA -1.409 54.821 56.329 -0.165 0.000 1.535 96 c CB -0.341 42.043 42.510 -0.211 0.000 1.893 96 c HN 0.686 nan 8.230 nan 0.000 0.426 97 P HA 0.148 nan 4.420 nan 0.000 0.269 97 P C -2.636 174.667 177.300 0.004 0.000 1.217 97 P CA -0.908 62.196 63.100 0.006 0.000 0.783 97 P CB -0.287 31.493 31.700 0.134 0.000 0.898 98 P HA 0.034 nan 4.420 nan 0.000 0.262 98 P C 1.075 178.497 177.300 0.203 0.000 1.182 98 P CA 1.545 64.704 63.100 0.099 0.000 0.761 98 P CB -0.228 31.533 31.700 0.101 0.000 0.795 99 G N 2.346 111.250 108.800 0.172 0.000 2.213 99 G HA2 -0.276 3.691 3.960 0.011 0.000 0.236 99 G HA3 -0.276 3.691 3.960 0.011 0.000 0.236 99 G C 0.862 175.914 174.900 0.253 0.000 0.991 99 G CA 0.447 45.739 45.100 0.319 0.000 0.629 99 G HN 0.644 nan 8.290 nan 0.000 0.517 100 S N -0.266 115.289 115.700 -0.241 0.000 2.559 100 S HA 0.341 4.817 4.470 0.011 0.000 0.226 100 S C 1.374 175.671 174.600 -0.506 0.000 1.000 100 S CA 0.965 58.715 58.200 -0.750 0.000 0.948 100 S CB 0.524 62.820 63.200 -1.507 0.000 0.870 100 S HN 0.321 nan 8.310 nan 0.000 0.497 101 E N 2.392 122.452 120.200 -0.234 0.000 2.130 101 E HA -0.034 4.322 4.350 0.011 0.000 0.196 101 E C 2.071 178.522 176.600 -0.249 0.000 0.998 101 E CA 1.480 57.761 56.400 -0.199 0.000 0.806 101 E CB -0.902 28.745 29.700 -0.090 0.000 0.738 101 E HN 0.677 nan 8.360 nan 0.000 0.459 102 G N 0.504 109.183 108.800 -0.202 0.000 2.422 102 G HA2 -0.225 3.742 3.960 0.011 0.000 0.218 102 G HA3 -0.225 3.742 3.960 0.011 0.000 0.218 102 G C 1.488 176.026 174.900 -0.603 0.000 1.146 102 G CA 0.608 45.579 45.100 -0.215 0.000 0.769 102 G HN 0.153 nan 8.290 nan 0.000 0.547 103 L N 0.189 120.794 121.223 -1.029 0.000 2.013 103 L HA -0.193 4.153 4.340 0.011 0.000 0.212 103 L C 3.066 179.605 176.870 -0.552 0.000 1.073 103 L CA 1.255 55.587 54.840 -0.846 0.000 0.753 103 L CB -0.696 40.847 42.059 -0.861 0.000 0.890 103 L HN 0.262 nan 8.230 nan 0.000 0.432 104 c N -0.447 117.883 118.600 -0.449 0.000 2.429 104 c HA -0.109 4.467 4.570 0.011 0.000 0.277 104 c C 2.629 176.551 174.090 -0.280 0.000 1.262 104 c CA 0.487 56.627 56.329 -0.315 0.000 1.733 104 c CB -1.211 41.155 42.510 -0.240 0.000 2.010 104 c HN 0.567 nan 8.230 nan 0.000 0.483 105 N N 1.049 119.579 118.700 -0.284 0.000 2.142 105 N HA 0.031 4.777 4.740 0.011 0.000 0.186 105 N C 0.846 176.160 175.510 -0.326 0.000 1.023 105 N CA 0.689 53.590 53.050 -0.247 0.000 0.852 105 N CB -0.500 37.873 38.487 -0.189 0.000 0.998 105 N HN 0.489 nan 8.380 nan 0.000 0.424 109 L N 1.442 122.636 121.223 -0.048 0.000 2.395 109 L HA 0.545 4.891 4.340 0.011 0.000 0.269 109 L C 0.389 177.250 176.870 -0.015 0.000 1.133 109 L CA -0.651 54.191 54.840 0.003 0.000 0.812 109 L CB 1.089 43.121 42.059 -0.045 0.000 1.125 109 L HN 0.378 nan 8.230 nan 0.000 0.452 110 E N 1.755 121.968 120.200 0.020 0.000 2.183 110 E HA 0.449 4.805 4.350 0.011 0.000 0.271 110 E C -1.068 175.536 176.600 0.007 0.000 0.919 110 E CA -0.974 55.428 56.400 0.002 0.000 0.781 110 E CB 2.154 31.861 29.700 0.012 0.000 1.140 110 E HN 0.186 nan 8.360 nan 0.000 0.402 111 V N 2.417 122.325 119.914 -0.009 0.000 2.585 111 V HA 0.063 4.190 4.120 0.011 0.000 0.296 111 V C -0.116 175.979 176.094 0.003 0.000 1.035 111 V CA 0.323 62.620 62.300 -0.005 0.000 1.084 111 V CB 0.623 32.436 31.823 -0.016 0.000 0.953 111 V HN 0.751 nan 8.190 nan 0.000 0.483 112 D N 3.336 123.741 120.400 0.008 0.000 2.602 112 D HA 0.262 4.908 4.640 0.011 0.000 0.245 112 D C 0.353 176.656 176.300 0.006 0.000 1.325 112 D CA -0.457 53.547 54.000 0.006 0.000 0.952 112 D CB 1.783 42.588 40.800 0.008 0.000 1.317 112 D HN 0.620 nan 8.370 nan 0.000 0.577 113 E N 1.008 121.210 120.200 0.003 0.000 2.474 113 E HA -0.003 4.354 4.350 0.011 0.000 0.195 113 E C 1.450 178.051 176.600 0.002 0.000 1.039 113 E CA 0.156 56.558 56.400 0.004 0.000 0.881 113 E CB 0.524 30.227 29.700 0.004 0.000 0.970 113 E HN 0.484 nan 8.360 nan 0.000 0.486 114 S N -0.022 115.678 115.700 -0.000 0.000 2.414 114 S HA -0.033 4.444 4.470 0.011 0.000 0.227 114 S C 1.068 175.665 174.600 -0.005 0.000 1.022 114 S CA 0.308 58.507 58.200 -0.002 0.000 0.958 114 S CB 0.110 63.308 63.200 -0.003 0.000 0.797 114 S HN 0.112 nan 8.310 nan 0.000 0.493 115 S N 0.363 116.059 115.700 -0.006 0.000 2.565 115 S HA 0.552 5.029 4.470 0.011 0.000 0.269 115 S C -0.078 174.514 174.600 -0.013 0.000 1.153 115 S CA -0.111 58.083 58.200 -0.011 0.000 0.835 115 S CB 1.333 64.523 63.200 -0.017 0.000 1.122 115 S HN 0.450 nan 8.310 nan 0.000 0.462 116 S N 0.246 115.935 115.700 -0.017 0.000 2.572 116 S HA 0.252 4.728 4.470 0.011 0.000 0.228 116 S C 0.479 175.051 174.600 -0.046 0.000 0.963 116 S CA -0.867 57.319 58.200 -0.022 0.000 0.939 116 S CB -0.471 62.722 63.200 -0.011 0.000 0.804 116 S HN 0.820 nan 8.310 nan 0.000 0.480 117 R N 1.473 121.943 120.500 -0.051 0.000 2.441 117 R HA 0.333 4.680 4.340 0.011 0.000 0.284 117 R C -0.827 175.414 176.300 -0.098 0.000 1.070 117 R CA -0.415 55.642 56.100 -0.072 0.000 1.047 117 R CB -0.179 30.085 30.300 -0.059 0.000 1.016 117 R HN 0.047 nan 8.270 nan 0.000 0.477 118 D N -0.493 119.823 120.400 -0.141 0.000 2.723 118 D HA -0.192 4.454 4.640 0.011 0.000 0.236 118 D C -0.721 175.451 176.300 -0.213 0.000 1.138 118 D CA 1.559 55.447 54.000 -0.186 0.000 0.676 118 D CB -0.912 39.805 40.800 -0.138 0.000 1.069 118 D HN 0.778 nan 8.370 nan 0.000 0.430 119 A N -0.777 121.894 122.820 -0.248 0.000 2.556 119 A HA 0.664 4.990 4.320 0.011 0.000 0.294 119 A C -1.134 176.291 177.584 -0.265 0.000 1.091 119 A CA -0.900 51.026 52.037 -0.184 0.000 0.704 119 A CB 1.221 20.186 19.000 -0.059 0.000 1.300 119 A HN 0.086 nan 8.150 nan 0.000 0.406 120 W N 0.486 121.765 121.300 -0.036 0.000 2.381 120 W HA 0.622 5.288 4.660 0.010 0.000 0.329 120 W C 0.724 177.235 176.519 -0.012 0.000 1.157 120 W CA 0.025 57.358 57.345 -0.021 0.000 1.240 120 W CB 1.805 31.245 29.460 -0.033 0.000 1.199 120 W HN 0.598 nan 8.180 nan 0.000 0.579 121 S N 3.182 119.041 115.700 0.265 0.000 2.478 121 S HA 0.648 5.124 4.470 0.011 0.000 0.312 121 S C -0.886 173.829 174.600 0.192 0.000 1.094 121 S CA -0.582 57.721 58.200 0.172 0.000 1.081 121 S CB 0.113 63.388 63.200 0.125 0.000 1.007 121 S HN 0.352 nan 8.310 nan 0.000 0.475 122 I N 6.179 126.826 120.570 0.128 0.000 2.378 122 I HA 0.593 4.769 4.170 0.011 0.000 0.291 122 I C 0.255 176.492 176.117 0.200 0.000 0.992 122 I CA -0.638 60.732 61.300 0.117 0.000 1.154 122 I CB 1.147 39.114 38.000 -0.055 0.000 1.315 122 I HN 0.600 nan 8.210 nan 0.000 0.448 123 R N 3.643 124.331 120.500 0.312 0.000 2.817 123 R HA 0.571 4.918 4.340 0.011 0.000 0.268 123 R C -0.954 175.590 176.300 0.407 0.000 1.027 123 R CA -0.592 55.713 56.100 0.341 0.000 0.928 123 R CB 1.508 31.929 30.300 0.203 0.000 1.228 123 R HN 0.587 nan 8.270 nan 0.000 0.469 124 T N -1.479 113.213 114.554 0.230 0.000 2.788 124 T HA 0.399 4.755 4.350 0.011 0.000 0.287 124 T C -0.358 174.362 174.700 0.032 0.000 1.007 124 T CA -0.245 61.845 62.100 -0.018 0.000 1.005 124 T CB 0.979 69.769 68.868 -0.130 0.000 1.012 124 T HN 0.629 nan 8.240 nan 0.000 0.530 125 D N -1.853 118.537 120.400 -0.017 0.000 2.602 125 D HA 0.225 4.872 4.640 0.011 0.000 0.236 125 D C 0.836 177.138 176.300 0.002 0.000 1.209 125 D CA -0.592 53.437 54.000 0.049 0.000 0.831 125 D CB 1.688 42.581 40.800 0.155 0.000 1.478 125 D HN 0.742 nan 8.370 nan 0.000 0.438 126 E N 0.864 121.073 120.200 0.016 0.000 2.208 126 E HA -0.108 4.249 4.350 0.011 0.000 0.193 126 E C 0.997 177.567 176.600 -0.051 0.000 0.988 126 E CA 0.914 57.303 56.400 -0.019 0.000 0.828 126 E CB 0.310 30.006 29.700 -0.008 0.000 0.763 126 E HN 0.348 nan 8.360 nan 0.000 0.478 127 E N -0.041 120.128 120.200 -0.052 0.000 2.228 127 E HA 0.100 4.456 4.350 0.011 0.000 0.197 127 E C -0.409 176.014 176.600 -0.295 0.000 0.909 127 E CA 0.327 56.609 56.400 -0.196 0.000 0.911 127 E CB -0.001 29.530 29.700 -0.281 0.000 0.887 127 E HN 0.267 nan 8.360 nan 0.000 0.481 128 Y N -0.132 120.163 120.300 -0.008 0.000 2.354 128 Y HA 0.483 5.038 4.550 0.008 0.000 0.322 128 Y C 1.326 177.186 175.900 -0.067 0.000 1.253 128 Y CA -0.082 58.022 58.100 0.007 0.000 1.272 128 Y CB 1.351 39.851 38.460 0.066 0.000 1.255 128 Y HN 0.107 nan 8.280 nan 0.000 0.500 129 A N 1.729 124.600 122.820 0.086 0.000 1.883 129 A HA -0.103 4.223 4.320 0.011 0.000 0.217 129 A C -0.364 176.882 177.584 -0.563 0.000 1.186 129 A CA 1.290 53.201 52.037 -0.211 0.000 0.624 129 A CB -0.423 18.563 19.000 -0.024 0.000 0.822 129 A HN 0.798 nan 8.150 nan 0.000 0.444 130 W N -3.431 117.995 121.300 0.210 0.000 3.217 130 W HA 0.560 5.226 4.660 0.009 0.000 0.323 130 W C -0.717 175.878 176.519 0.127 0.000 1.216 130 W CA -0.849 56.586 57.345 0.150 0.000 1.194 130 W CB 1.491 31.021 29.460 0.115 0.000 1.397 130 W HN -0.018 nan 8.180 nan 0.000 0.537 137 A N -0.745 122.014 122.820 -0.103 0.000 2.186 137 A HA -0.063 4.264 4.320 0.011 0.000 0.219 137 A C 1.609 179.156 177.584 -0.062 0.000 1.159 137 A CA 1.208 53.195 52.037 -0.082 0.000 0.680 137 A CB -0.665 18.290 19.000 -0.075 0.000 0.787 137 A HN 0.414 nan 8.150 nan 0.000 0.467 138 R N -1.732 118.734 120.500 -0.056 0.000 2.397 138 R HA 0.280 4.627 4.340 0.011 0.000 0.241 138 R C 1.099 177.376 176.300 -0.039 0.000 0.914 138 R CA 0.419 56.494 56.100 -0.041 0.000 1.071 138 R CB 0.177 30.457 30.300 -0.034 0.000 1.116 138 R HN 0.564 nan 8.270 nan 0.000 0.524 139 G N 2.082 110.852 108.800 -0.050 0.000 2.160 139 G HA2 -0.318 3.648 3.960 0.011 0.000 0.251 139 G HA3 -0.318 3.648 3.960 0.011 0.000 0.251 139 G C 0.238 175.117 174.900 -0.034 0.000 1.008 139 G CA 0.815 45.888 45.100 -0.044 0.000 0.724 139 G HN 0.445 nan 8.290 nan 0.000 0.514 140 T N -2.461 112.072 114.554 -0.035 0.000 2.950 140 T HA 0.717 5.073 4.350 0.011 0.000 0.288 140 T C -2.825 171.859 174.700 -0.027 0.000 1.035 140 T CA -2.065 60.021 62.100 -0.022 0.000 1.028 140 T CB 2.766 71.624 68.868 -0.015 0.000 1.109 140 T HN -0.023 nan 8.240 nan 0.000 0.514 141 P HA 0.274 nan 4.420 nan 0.000 0.263 141 P C 0.255 177.553 177.300 -0.003 0.000 1.195 141 P CA -0.214 62.886 63.100 -0.001 0.000 0.762 141 P CB 0.332 32.046 31.700 0.023 0.000 0.799 142 A N 3.941 126.752 122.820 -0.016 0.000 2.169 142 A HA 0.323 4.649 4.320 0.011 0.000 0.212 142 A C 1.512 179.132 177.584 0.060 0.000 1.153 142 A CA 0.795 52.823 52.037 -0.015 0.000 0.756 142 A CB -1.169 17.779 19.000 -0.087 0.000 0.813 142 A HN 0.693 nan 8.150 nan 0.000 0.471 143 G N -1.877 106.980 108.800 0.096 0.000 2.212 143 G HA2 -0.215 3.752 3.960 0.011 0.000 0.255 143 G HA3 -0.215 3.752 3.960 0.011 0.000 0.255 143 G C -0.230 174.833 174.900 0.273 0.000 1.062 143 G CA 0.263 45.449 45.100 0.143 0.000 0.815 143 G HN 1.006 nan 8.290 nan 0.000 0.497 144 F N 0.122 120.128 119.950 0.092 0.000 2.787 144 F HA 0.609 5.142 4.527 0.010 0.000 0.340 144 F C -0.444 175.481 175.800 0.209 0.000 1.232 144 F CA -0.869 57.230 58.000 0.165 0.000 1.051 144 F CB 1.217 40.256 39.000 0.065 0.000 1.330 144 F HN 0.049 nan 8.300 nan 0.000 0.522 145 K N 6.293 126.697 120.400 0.006 0.000 2.435 145 K HA 0.685 5.011 4.320 0.011 0.000 0.251 145 K C -1.524 175.113 176.600 0.062 0.000 0.954 145 K CA -0.908 55.465 56.287 0.143 0.000 0.820 145 K CB 2.805 35.360 32.500 0.092 0.000 1.292 145 K HN 0.510 nan 8.250 nan 0.000 0.436 146 L N 3.636 124.959 121.223 0.168 0.000 2.280 146 L HA 0.435 4.782 4.340 0.011 0.000 0.287 146 L C -0.718 176.191 176.870 0.065 0.000 1.023 146 L CA -0.805 54.111 54.840 0.127 0.000 0.819 146 L CB 0.658 42.725 42.059 0.014 0.000 1.212 146 L HN 0.383 nan 8.230 nan 0.000 0.420 147 L N 5.118 126.329 121.223 -0.019 0.000 2.270 147 L HA 0.391 4.738 4.340 0.011 0.000 0.286 147 L C -0.172 176.660 176.870 -0.063 0.000 1.059 147 L CA -0.410 54.194 54.840 -0.394 0.000 0.839 147 L CB 0.674 42.064 42.059 -1.115 0.000 1.221 147 L HN 0.459 nan 8.230 nan 0.000 0.431 148 I N 3.247 123.921 120.570 0.174 0.000 2.312 148 I HA 0.170 4.347 4.170 0.011 0.000 0.291 148 I C 1.115 177.511 176.117 0.465 0.000 1.031 148 I CA -0.028 61.495 61.300 0.371 0.000 1.293 148 I CB 1.426 39.668 38.000 0.404 0.000 1.403 148 I HN 0.648 nan 8.210 nan 0.000 0.484 149 R N 2.442 123.205 120.500 0.439 0.000 2.100 149 R HA 0.036 4.383 4.340 0.011 0.000 0.220 149 R C -0.091 176.374 176.300 0.275 0.000 1.091 149 R CA 0.762 57.065 56.100 0.338 0.000 0.986 149 R CB 0.120 30.581 30.300 0.269 0.000 0.888 149 R HN 0.726 nan 8.270 nan 0.000 0.444 150 D N -1.923 118.677 120.400 0.333 0.000 2.742 150 D HA 0.206 4.852 4.640 0.011 0.000 0.262 150 D C -1.645 174.870 176.300 0.358 0.000 1.240 150 D CA -0.776 53.382 54.000 0.262 0.000 0.752 150 D CB 0.926 41.829 40.800 0.171 0.000 1.290 150 D HN -0.127 nan 8.370 nan 0.000 0.420 151 F N -0.533 119.469 119.950 0.086 0.000 2.678 151 F HA 0.825 5.358 4.527 0.010 0.000 0.308 151 F C -1.541 174.132 175.800 -0.211 0.000 1.118 151 F CA -0.881 57.081 58.000 -0.063 0.000 0.959 151 F CB 1.391 40.382 39.000 -0.016 0.000 1.305 151 F HN 0.132 nan 8.300 nan 0.000 0.443 152 R N 2.054 122.312 120.500 -0.404 0.000 2.621 152 R HA 0.725 5.071 4.340 0.011 0.000 0.284 152 R C -1.912 174.257 176.300 -0.218 0.000 0.998 152 R CA -1.100 54.739 56.100 -0.436 0.000 0.895 152 R CB 2.257 32.191 30.300 -0.611 0.000 1.195 152 R HN 0.683 nan 8.270 nan 0.000 0.450 153 V N 1.657 121.523 119.914 -0.080 0.000 2.487 153 V HA 0.702 4.828 4.120 0.011 0.000 0.298 153 V C 0.574 176.659 176.094 -0.014 0.000 1.028 153 V CA 0.109 62.402 62.300 -0.012 0.000 0.860 153 V CB 1.513 33.357 31.823 0.034 0.000 0.991 153 V HN 1.003 nan 8.190 nan 0.000 0.427 154 G N 0.000 108.806 108.800 0.010 0.000 5.446 154 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 154 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 154 G CA 0.000 45.112 45.100 0.019 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925