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 2wdl_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 K N 1.302 121.579 120.400 -0.205 0.000 2.616 2 K HA 0.413 4.733 4.320 0.000 0.000 0.255 2 K C -1.332 174.636 176.600 -1.054 0.000 0.995 2 K CA -0.342 55.668 56.287 -0.462 0.000 0.860 2 K CB 2.110 34.430 32.500 -0.299 0.000 1.264 2 K HN 0.573 nan 8.250 nan 0.000 0.451 3 T N 2.747 116.786 114.554 -0.858 0.000 3.327 3 T HA 0.091 4.441 4.350 0.000 0.000 0.244 3 T C 0.606 174.966 174.700 -0.567 0.000 1.074 3 T CA -0.446 61.206 62.100 -0.747 0.000 1.156 3 T CB -0.497 68.207 68.868 -0.274 0.000 1.087 3 T HN 0.518 nan 8.240 nan 0.000 0.575 4 Y N -0.159 120.134 120.300 -0.010 0.000 2.340 4 Y HA -0.222 4.328 4.550 0.000 0.000 0.275 4 Y C 1.553 177.446 175.900 -0.011 0.000 1.260 4 Y CA -0.335 57.761 58.100 -0.006 0.000 1.281 4 Y CB -2.038 36.423 38.460 0.001 0.000 0.958 4 Y HN 0.280 nan 8.280 nan 0.000 0.563 5 V N 4.194 124.216 119.914 0.180 0.000 3.015 5 V HA -0.191 3.929 4.120 0.000 0.000 0.268 5 V C -0.809 175.315 176.094 0.050 0.000 1.603 5 V CA -0.851 61.504 62.300 0.092 0.000 1.542 5 V CB 0.503 32.339 31.823 0.020 0.000 0.867 5 V HN 0.354 nan 8.190 nan 0.000 0.507 6 P HA 0.433 nan 4.420 nan 0.000 0.323 6 P C -1.238 176.070 177.300 0.013 0.000 1.309 6 P CA -0.433 62.683 63.100 0.027 0.000 0.739 6 P CB 0.819 32.533 31.700 0.025 0.000 1.454 7 K N -1.946 118.464 120.400 0.016 0.000 2.509 7 K HA 0.248 4.569 4.320 0.000 0.000 0.266 7 K C -0.538 176.074 176.600 0.020 0.000 0.987 7 K CA -0.814 55.481 56.287 0.013 0.000 0.868 7 K CB 1.093 33.601 32.500 0.013 0.000 1.421 7 K HN 0.246 nan 8.250 nan 0.000 0.444 8 Q N 1.466 121.278 119.800 0.020 0.000 3.113 8 Q HA -0.082 4.258 4.340 0.000 0.000 0.355 8 Q C -0.347 175.677 176.000 0.040 0.000 1.078 8 Q CA 0.246 56.068 55.803 0.030 0.000 1.197 8 Q CB -0.385 28.371 28.738 0.030 0.000 0.954 8 Q HN 0.204 nan 8.270 nan 0.000 0.415 9 V N 2.373 122.317 119.914 0.050 0.000 2.785 9 V HA 0.094 4.214 4.120 0.000 0.000 0.300 9 V C 0.280 176.422 176.094 0.080 0.000 1.062 9 V CA -0.577 61.760 62.300 0.061 0.000 1.029 9 V CB 1.651 33.513 31.823 0.064 0.000 1.024 9 V HN 0.596 nan 8.190 nan 0.000 0.477 10 E N 5.651 125.898 120.200 0.080 0.000 2.052 10 E HA 0.254 4.604 4.350 0.000 0.000 0.283 10 E C -2.209 174.468 176.600 0.128 0.000 1.071 10 E CA -2.240 54.214 56.400 0.088 0.000 0.851 10 E CB 0.482 30.222 29.700 0.067 0.000 1.066 10 E HN 0.461 nan 8.360 nan 0.000 0.396 11 P HA -0.033 nan 4.420 nan 0.000 0.260 11 P C -0.488 176.967 177.300 0.258 0.000 1.207 11 P CA 0.061 63.315 63.100 0.256 0.000 0.780 11 P CB 0.303 32.220 31.700 0.361 0.000 0.789 12 R N 3.337 123.982 120.500 0.241 0.000 2.441 12 R HA 0.297 4.638 4.340 0.000 0.000 0.284 12 R C -0.754 175.716 176.300 0.283 0.000 1.070 12 R CA -0.249 55.999 56.100 0.246 0.000 1.047 12 R CB 0.404 30.815 30.300 0.184 0.000 1.016 12 R HN 0.348 nan 8.270 nan 0.000 0.477 13 W N 3.257 124.581 121.300 0.041 0.000 2.516 13 W HA 0.493 5.153 4.660 0.000 0.000 0.343 13 W C -0.915 175.637 176.519 0.054 0.000 1.094 13 W CA -0.302 57.074 57.345 0.052 0.000 1.250 13 W CB 1.801 31.241 29.460 -0.034 0.000 1.308 13 W HN 0.182 nan 8.180 nan 0.000 0.588 14 V N 4.620 124.653 119.914 0.198 0.000 2.760 14 V HA 0.431 4.551 4.120 0.000 0.000 0.309 14 V C -0.779 175.369 176.094 0.090 0.000 1.077 14 V CA -1.197 61.170 62.300 0.111 0.000 0.910 14 V CB 1.783 33.626 31.823 0.032 0.000 1.008 14 V HN 0.379 nan 8.190 nan 0.000 0.424 15 L N 5.187 126.442 121.223 0.053 0.000 2.330 15 L HA 0.777 5.117 4.340 0.000 0.000 0.271 15 L C -0.816 176.053 176.870 -0.001 0.000 1.013 15 L CA -0.559 54.279 54.840 -0.003 0.000 0.816 15 L CB 1.744 43.770 42.059 -0.056 0.000 1.287 15 L HN 0.841 nan 8.230 nan 0.000 0.435 16 I N 2.169 122.736 120.570 -0.005 0.000 2.842 16 I HA 0.309 4.479 4.170 0.000 0.000 0.296 16 I C -2.255 173.869 176.117 0.012 0.000 1.538 16 I CA -0.251 61.050 61.300 0.002 0.000 0.994 16 I CB 2.427 40.426 38.000 -0.002 0.000 1.372 16 I HN 0.695 nan 8.210 nan 0.000 0.478 17 D N 4.958 125.366 120.400 0.013 0.000 2.926 17 D HA 0.289 4.929 4.640 0.000 0.000 0.234 17 D C -0.671 175.640 176.300 0.018 0.000 1.434 17 D CA 0.170 54.183 54.000 0.021 0.000 0.951 17 D CB 0.880 41.698 40.800 0.030 0.000 1.500 17 D HN 0.679 nan 8.370 nan 0.000 0.558 18 A N 3.080 125.909 122.820 0.014 0.000 2.728 18 A HA 0.254 4.575 4.320 0.000 0.000 0.258 18 A C 1.681 179.274 177.584 0.016 0.000 1.454 18 A CA 0.496 52.540 52.037 0.012 0.000 1.146 18 A CB -0.707 18.298 19.000 0.008 0.000 0.985 18 A HN 0.620 nan 8.150 nan 0.000 0.603 19 E N -0.407 119.806 120.200 0.021 0.000 2.370 19 E HA -0.282 4.068 4.350 0.000 0.000 0.232 19 E C 1.196 177.809 176.600 0.021 0.000 1.117 19 E CA 1.830 58.244 56.400 0.024 0.000 0.963 19 E CB -0.820 28.895 29.700 0.025 0.000 0.810 19 E HN 0.467 nan 8.360 nan 0.000 0.464 20 G N 1.088 109.899 108.800 0.017 0.000 3.639 20 G HA2 0.151 4.111 3.960 0.000 0.000 0.279 20 G HA3 0.151 4.111 3.960 0.000 0.000 0.279 20 G C -0.455 174.453 174.900 0.014 0.000 1.312 20 G CA -0.462 44.647 45.100 0.015 0.000 1.355 20 G HN 0.126 nan 8.290 nan 0.000 0.595 21 K N 0.320 120.729 120.400 0.015 0.000 2.385 21 K HA 0.460 4.780 4.320 0.000 0.000 0.248 21 K C -0.199 176.411 176.600 0.017 0.000 0.955 21 K CA -0.646 55.649 56.287 0.014 0.000 0.816 21 K CB 1.496 34.003 32.500 0.011 0.000 1.250 21 K HN 0.081 nan 8.250 nan 0.000 0.434 22 T N 3.046 117.609 114.554 0.014 0.000 2.799 22 T HA 0.175 4.525 4.350 0.000 0.000 0.296 22 T C 0.741 175.454 174.700 0.020 0.000 0.947 22 T CA -0.716 61.394 62.100 0.017 0.000 1.141 22 T CB -0.385 68.490 68.868 0.012 0.000 0.891 22 T HN 0.474 nan 8.240 nan 0.000 0.533 23 L N 1.218 122.458 121.223 0.029 0.000 2.483 23 L HA 0.560 4.900 4.340 0.000 0.000 0.276 23 L C 1.285 178.173 176.870 0.030 0.000 1.213 23 L CA -0.050 54.811 54.840 0.035 0.000 0.843 23 L CB -0.490 41.600 42.059 0.052 0.000 1.107 23 L HN 0.849 nan 8.230 nan 0.000 0.487 24 G N 1.646 110.462 108.800 0.027 0.000 3.400 24 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 24 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 24 G C 1.259 176.165 174.900 0.009 0.000 1.411 24 G CA 0.197 45.309 45.100 0.020 0.000 0.917 24 G HN 0.614 nan 8.290 nan 0.000 0.570 25 R N 0.337 120.842 120.500 0.008 0.000 2.148 25 R HA 0.133 4.473 4.340 0.000 0.000 0.227 25 R C 2.542 178.843 176.300 0.001 0.000 1.103 25 R CA 1.789 57.890 56.100 0.002 0.000 0.983 25 R CB -0.516 29.785 30.300 0.003 0.000 0.874 25 R HN 0.593 nan 8.270 nan 0.000 0.451 26 L N -0.141 121.087 121.223 0.007 0.000 2.116 26 L HA 0.195 4.535 4.340 0.000 0.000 0.200 26 L C 2.176 179.049 176.870 0.005 0.000 1.084 26 L CA 1.889 56.732 54.840 0.005 0.000 0.766 26 L CB -1.194 40.873 42.059 0.013 0.000 0.930 26 L HN 0.042 nan 8.230 nan 0.000 0.453 27 A N -0.511 122.317 122.820 0.014 0.000 1.894 27 A HA -0.360 3.960 4.320 0.000 0.000 0.220 27 A C 2.263 179.851 177.584 0.005 0.000 1.237 27 A CA 3.178 55.225 52.037 0.018 0.000 0.660 27 A CB -1.685 17.333 19.000 0.031 0.000 0.835 27 A HN 0.598 nan 8.150 nan 0.000 0.461 28 T N -0.238 114.316 114.554 0.001 0.000 2.567 28 T HA -0.303 4.047 4.350 0.000 0.000 0.261 28 T C 1.856 176.545 174.700 -0.019 0.000 1.123 28 T CA 2.413 64.507 62.100 -0.010 0.000 1.166 28 T CB -0.423 68.437 68.868 -0.014 0.000 0.860 28 T HN 0.688 nan 8.240 nan 0.000 0.436 29 K N 0.334 120.720 120.400 -0.022 0.000 2.103 29 K HA 0.000 4.320 4.320 0.000 0.000 0.207 29 K C 2.226 178.805 176.600 -0.035 0.000 1.048 29 K CA 1.300 57.566 56.287 -0.034 0.000 0.930 29 K CB -0.343 32.135 32.500 -0.036 0.000 0.716 29 K HN 0.408 nan 8.250 nan 0.000 0.444 30 I N 0.897 121.453 120.570 -0.023 0.000 2.454 30 I HA -0.250 3.920 4.170 0.000 0.000 0.254 30 I C 2.396 178.502 176.117 -0.017 0.000 1.156 30 I CA 0.844 62.132 61.300 -0.021 0.000 1.433 30 I CB -0.301 37.696 38.000 -0.006 0.000 1.082 30 I HN 0.180 nan 8.210 nan 0.000 0.432 31 A N 0.480 123.293 122.820 -0.012 0.000 1.871 31 A HA -0.090 4.230 4.320 0.000 0.000 0.211 31 A C 2.327 179.898 177.584 -0.021 0.000 1.207 31 A CA 1.553 53.585 52.037 -0.009 0.000 0.620 31 A CB -0.951 18.046 19.000 -0.006 0.000 0.860 31 A HN 0.306 nan 8.150 nan 0.000 0.450 32 T N 0.369 114.903 114.554 -0.034 0.000 2.822 32 T HA -0.144 4.206 4.350 0.000 0.000 0.270 32 T C 1.654 176.362 174.700 0.012 0.000 1.064 32 T CA 1.607 63.678 62.100 -0.049 0.000 1.131 32 T CB -0.229 68.608 68.868 -0.052 0.000 0.858 32 T HN 0.195 nan 8.240 nan 0.000 0.483 33 L N -0.105 121.126 121.223 0.014 0.000 2.162 33 L HA 0.284 4.624 4.340 0.000 0.000 0.205 33 L C 1.906 178.830 176.870 0.089 0.000 1.086 33 L CA 0.902 55.776 54.840 0.057 0.000 0.778 33 L CB -0.480 41.542 42.059 -0.062 0.000 0.928 33 L HN 0.126 nan 8.230 nan 0.000 0.446 34 L N -0.453 120.775 121.223 0.009 0.000 2.353 34 L HA -0.061 4.279 4.340 0.000 0.000 0.220 34 L C 1.025 177.896 176.870 0.002 0.000 1.133 34 L CA 1.122 55.944 54.840 -0.031 0.000 0.798 34 L CB -0.486 41.544 42.059 -0.048 0.000 0.922 34 L HN 0.172 nan 8.230 nan 0.000 0.445 35 R N -1.663 118.859 120.500 0.037 0.000 2.732 35 R HA 0.520 4.860 4.340 0.000 0.000 0.278 35 R C 0.538 176.876 176.300 0.064 0.000 0.976 35 R CA -0.231 55.929 56.100 0.101 0.000 0.963 35 R CB 0.489 30.817 30.300 0.048 0.000 1.150 35 R HN 0.002 nan 8.270 nan 0.000 0.478 36 G N 1.709 110.630 108.800 0.203 0.000 3.090 36 G HA2 -0.062 3.898 3.960 0.000 0.000 0.259 36 G HA3 -0.062 3.898 3.960 0.000 0.000 0.259 36 G C 0.562 175.375 174.900 -0.144 0.000 0.797 36 G CA 0.012 45.116 45.100 0.006 0.000 2.032 36 G HN 0.404 nan 8.290 nan 0.000 0.614 37 K N 0.397 120.587 120.400 -0.350 0.000 2.314 37 K HA 0.016 4.336 4.320 0.000 0.000 0.198 37 K C 2.191 178.639 176.600 -0.253 0.000 1.045 37 K CA 0.728 56.722 56.287 -0.488 0.000 0.988 37 K CB 0.072 32.329 32.500 -0.404 0.000 0.783 37 K HN 0.675 nan 8.250 nan 0.000 0.484 38 H N -0.668 118.335 119.070 -0.111 0.000 2.399 38 H HA 0.126 4.682 4.556 0.000 0.000 0.300 38 H C -0.111 175.208 175.328 -0.016 0.000 1.048 38 H CA 0.029 56.040 56.048 -0.063 0.000 1.370 38 H CB -0.502 29.237 29.762 -0.038 0.000 1.428 38 H HN -0.080 nan 8.280 nan 0.000 0.534 39 R N 3.637 123.907 120.500 -0.384 0.000 2.489 39 R HA 0.143 4.483 4.340 0.000 0.000 0.287 39 R C -1.968 174.317 176.300 -0.025 0.000 1.053 39 R CA -1.192 54.830 56.100 -0.129 0.000 1.036 39 R CB -0.099 30.116 30.300 -0.141 0.000 0.966 39 R HN 0.159 nan 8.270 nan 0.000 0.432 40 P HA -0.071 nan 4.420 nan 0.000 0.259 40 P C -0.673 176.663 177.300 0.061 0.000 1.307 40 P CA 0.560 63.684 63.100 0.039 0.000 0.768 40 P CB 0.274 31.990 31.700 0.026 0.000 1.199 41 D N -1.404 119.041 120.400 0.074 0.000 2.262 41 D HA -0.055 4.585 4.640 0.000 0.000 0.212 41 D C 0.744 177.107 176.300 0.104 0.000 0.964 41 D CA -0.075 53.968 54.000 0.073 0.000 0.875 41 D CB -0.683 40.148 40.800 0.053 0.000 0.996 41 D HN 0.235 nan 8.370 nan 0.000 0.497 42 W N 2.304 123.560 121.300 -0.073 0.000 2.441 42 W HA -0.248 4.412 4.660 0.000 0.000 0.330 42 W C -1.042 175.452 176.519 -0.041 0.000 0.699 42 W CA 0.800 58.103 57.345 -0.070 0.000 0.620 42 W CB -0.098 29.316 29.460 -0.077 0.000 1.140 42 W HN -0.115 nan 8.180 nan 0.000 0.503 43 T N 8.297 122.388 114.554 -0.771 0.000 3.038 43 T HA 0.124 4.474 4.350 0.000 0.000 0.344 43 T C -0.850 173.210 174.700 -1.066 0.000 1.054 43 T CA -0.783 60.867 62.100 -0.750 0.000 1.092 43 T CB 1.514 70.187 68.868 -0.325 0.000 1.031 43 T HN 0.309 nan 8.240 nan 0.000 0.482 44 P HA -0.170 nan 4.420 nan 0.000 0.221 44 P C 0.517 177.581 177.300 -0.393 0.000 1.141 44 P CA 1.306 63.828 63.100 -0.964 0.000 0.794 44 P CB 0.006 31.412 31.700 -0.489 0.000 0.764 45 N N -1.896 116.608 118.700 -0.327 0.000 2.234 45 N HA 0.141 4.881 4.740 0.000 0.000 0.227 45 N C 0.899 176.326 175.510 -0.139 0.000 1.151 45 N CA -0.424 52.523 53.050 -0.171 0.000 0.865 45 N CB 0.560 38.968 38.487 -0.131 0.000 1.066 45 N HN -0.074 nan 8.380 nan 0.000 0.515 46 V N -0.684 119.129 119.914 -0.168 0.000 3.431 46 V HA 0.559 4.679 4.120 0.000 0.000 0.255 46 V C -0.081 175.974 176.094 -0.066 0.000 1.403 46 V CA 0.531 62.769 62.300 -0.103 0.000 1.101 46 V CB 0.029 31.790 31.823 -0.104 0.000 0.891 46 V HN 0.404 nan 8.190 nan 0.000 0.446 47 A N 1.273 124.053 122.820 -0.067 0.000 2.171 47 A HA -0.144 4.176 4.320 0.000 0.000 0.261 47 A C 0.050 177.633 177.584 -0.002 0.000 1.376 47 A CA 1.077 53.104 52.037 -0.017 0.000 0.712 47 A CB -2.045 16.936 19.000 -0.033 0.000 1.171 47 A HN 1.015 nan 8.150 nan 0.000 0.312 48 M N 0.598 120.217 119.600 0.031 0.000 2.576 48 M HA 0.466 4.946 4.480 0.000 0.000 0.322 48 M C 0.989 177.324 176.300 0.058 0.000 1.184 48 M CA 0.382 55.711 55.300 0.048 0.000 0.967 48 M CB 0.031 32.657 32.600 0.044 0.000 1.372 48 M HN 1.235 nan 8.290 nan 0.000 0.509 49 G N 0.251 109.074 108.800 0.039 0.000 2.594 49 G HA2 0.264 4.224 3.960 0.000 0.000 0.243 49 G HA3 0.264 4.224 3.960 0.000 0.000 0.243 49 G C -0.379 174.529 174.900 0.013 0.000 1.229 49 G CA -0.501 44.619 45.100 0.033 0.000 0.843 49 G HN 0.314 nan 8.290 nan 0.000 0.578 50 D N -0.591 119.854 120.400 0.076 0.000 2.371 50 D HA 0.189 4.829 4.640 0.000 0.000 0.242 50 D C -0.375 175.857 176.300 -0.112 0.000 1.218 50 D CA 0.499 54.545 54.000 0.077 0.000 0.945 50 D CB 0.699 41.560 40.800 0.103 0.000 1.137 50 D HN 0.048 nan 8.370 nan 0.000 0.464 51 F N 0.352 120.018 119.950 -0.473 0.000 2.405 51 F HA 0.239 4.766 4.527 0.000 0.000 0.355 51 F C 0.397 175.846 175.800 -0.585 0.000 1.121 51 F CA -0.670 56.851 58.000 -0.799 0.000 1.112 51 F CB 1.189 39.036 39.000 -1.921 0.000 1.126 51 F HN -0.161 nan 8.300 nan 0.000 0.481 52 V N 4.894 124.656 119.914 -0.253 0.000 2.435 52 V HA 0.535 4.655 4.120 0.000 0.000 0.290 52 V C -0.551 175.512 176.094 -0.052 0.000 1.030 52 V CA -0.783 61.447 62.300 -0.117 0.000 0.881 52 V CB 1.907 33.677 31.823 -0.087 0.000 0.983 52 V HN 0.434 nan 8.190 nan 0.000 0.445 53 V N 5.608 125.551 119.914 0.048 0.000 2.407 53 V HA 0.436 4.556 4.120 0.000 0.000 0.291 53 V C -0.213 175.935 176.094 0.090 0.000 1.018 53 V CA -0.679 61.715 62.300 0.157 0.000 0.842 53 V CB 1.736 33.753 31.823 0.323 0.000 0.996 53 V HN 0.552 nan 8.190 nan 0.000 0.426 54 V N 5.844 125.810 119.914 0.086 0.000 2.383 54 V HA 0.424 4.544 4.120 0.000 0.000 0.275 54 V C 0.256 176.428 176.094 0.130 0.000 1.036 54 V CA -0.178 62.162 62.300 0.068 0.000 0.889 54 V CB 1.798 33.644 31.823 0.038 0.000 0.985 54 V HN 0.655 nan 8.190 nan 0.000 0.459 55 V N 5.016 124.990 119.914 0.100 0.000 3.336 55 V HA 0.395 4.515 4.120 0.000 0.000 0.314 55 V C 1.052 177.210 176.094 0.106 0.000 1.088 55 V CA -0.509 61.871 62.300 0.134 0.000 1.033 55 V CB 1.425 33.300 31.823 0.087 0.000 1.181 55 V HN 1.100 nan 8.190 nan 0.000 0.449 56 N N 0.821 119.583 118.700 0.104 0.000 2.770 56 N HA -0.219 4.521 4.740 0.000 0.000 0.283 56 N C 0.452 176.003 175.510 0.067 0.000 1.009 56 N CA 0.257 53.353 53.050 0.076 0.000 0.828 56 N CB -0.298 38.223 38.487 0.056 0.000 0.939 56 N HN 0.875 nan 8.380 nan 0.000 0.580 57 A N 2.551 125.417 122.820 0.077 0.000 2.847 57 A HA 0.041 4.361 4.320 0.000 0.000 0.194 57 A C 0.924 178.536 177.584 0.046 0.000 1.893 57 A CA 0.989 53.062 52.037 0.059 0.000 0.983 57 A CB -0.304 18.731 19.000 0.058 0.000 1.762 57 A HN 0.882 nan 8.150 nan 0.000 0.802 58 D N -2.292 118.132 120.400 0.040 0.000 3.377 58 D HA -0.364 4.276 4.640 0.000 0.000 0.221 58 D C 0.203 176.521 176.300 0.030 0.000 1.721 58 D CA 1.618 55.637 54.000 0.031 0.000 1.022 58 D CB -0.660 40.157 40.800 0.027 0.000 0.719 58 D HN 0.688 nan 8.370 nan 0.000 0.823 59 K N -1.351 119.064 120.400 0.026 0.000 3.686 59 K HA -0.264 4.056 4.320 0.000 0.000 0.314 59 K C 0.930 177.545 176.600 0.024 0.000 0.792 59 K CA 1.905 58.206 56.287 0.023 0.000 1.352 59 K CB -2.579 29.935 32.500 0.025 0.000 1.444 59 K HN 0.791 nan 8.250 nan 0.000 0.456 60 I N 2.048 122.635 120.570 0.027 0.000 3.076 60 I HA -0.143 4.027 4.170 0.000 0.000 0.321 60 I C 0.941 177.074 176.117 0.026 0.000 1.216 60 I CA 0.148 61.464 61.300 0.028 0.000 1.460 60 I CB 0.068 38.088 38.000 0.033 0.000 1.313 60 I HN -0.034 nan 8.210 nan 0.000 0.546 61 R N 4.450 124.964 120.500 0.022 0.000 2.637 61 R HA 0.625 4.965 4.340 0.000 0.000 0.269 61 R C -0.502 175.812 176.300 0.023 0.000 1.089 61 R CA -0.936 55.176 56.100 0.020 0.000 1.177 61 R CB 1.206 31.515 30.300 0.015 0.000 1.091 61 R HN 0.633 nan 8.270 nan 0.000 0.540 62 V N 1.640 121.566 119.914 0.020 0.000 2.624 62 V HA 0.194 4.314 4.120 0.000 0.000 0.294 62 V C -0.513 175.589 176.094 0.013 0.000 1.077 62 V CA -0.441 61.872 62.300 0.021 0.000 0.905 62 V CB 1.975 33.816 31.823 0.030 0.000 1.025 62 V HN 0.922 nan 8.190 nan 0.000 0.440 63 T N 3.836 118.396 114.554 0.009 0.000 2.748 63 T HA 0.569 4.919 4.350 0.000 0.000 0.304 63 T C 0.978 175.679 174.700 0.002 0.000 1.041 63 T CA 0.444 62.547 62.100 0.004 0.000 1.033 63 T CB 0.802 69.671 68.868 0.002 0.000 0.995 63 T HN 2.031 nan 8.240 nan 0.000 0.536 64 G N 1.119 109.919 108.800 -0.000 0.000 2.707 64 G HA2 -0.281 3.679 3.960 0.000 0.000 0.279 64 G HA3 -0.281 3.679 3.960 0.000 0.000 0.279 64 G C -0.301 174.598 174.900 -0.001 0.000 1.345 64 G CA 0.165 45.264 45.100 -0.002 0.000 0.912 64 G HN 1.150 nan 8.290 nan 0.000 0.563 65 K N -0.243 120.155 120.400 -0.003 0.000 2.187 65 K HA 0.463 4.783 4.320 0.000 0.000 0.242 65 K C 0.624 177.222 176.600 -0.003 0.000 1.179 65 K CA -0.164 56.122 56.287 -0.001 0.000 1.097 65 K CB 0.815 33.313 32.500 -0.002 0.000 1.634 65 K HN 0.455 nan 8.250 nan 0.000 0.335 66 K N 1.471 121.872 120.400 0.001 0.000 2.404 66 K HA 0.160 4.480 4.320 0.000 0.000 0.194 66 K C -0.100 176.507 176.600 0.012 0.000 1.023 66 K CA 0.015 56.301 56.287 -0.001 0.000 1.094 66 K CB 0.141 32.642 32.500 0.002 0.000 0.841 66 K HN 0.446 nan 8.250 nan 0.000 0.523 67 L N 1.447 122.680 121.223 0.016 0.000 2.275 67 L HA 0.156 4.497 4.340 0.000 0.000 0.288 67 L C 0.479 177.359 176.870 0.017 0.000 1.046 67 L CA -0.201 54.654 54.840 0.025 0.000 0.805 67 L CB 1.137 43.210 42.059 0.023 0.000 1.193 67 L HN 0.178 nan 8.230 nan 0.000 0.426 68 E N 0.924 121.137 120.200 0.022 0.000 4.289 68 E HA -0.221 4.129 4.350 0.000 0.000 0.351 68 E C 1.206 177.808 176.600 0.002 0.000 0.606 68 E CA 1.375 57.784 56.400 0.015 0.000 1.464 68 E CB -0.468 29.238 29.700 0.010 0.000 1.831 68 E HN 0.761 nan 8.360 nan 0.000 0.400 69 Q N 0.383 120.180 119.800 -0.006 0.000 2.226 69 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 69 Q C 1.157 177.129 176.000 -0.047 0.000 0.945 69 Q CA 0.637 56.427 55.803 -0.022 0.000 0.861 69 Q CB 0.068 28.792 28.738 -0.022 0.000 0.953 69 Q HN 0.083 nan 8.270 nan 0.000 0.490 70 K N 1.491 121.859 120.400 -0.052 0.000 2.349 70 K HA 0.212 4.532 4.320 0.000 0.000 0.289 70 K C -0.915 175.600 176.600 -0.141 0.000 1.064 70 K CA 0.168 56.378 56.287 -0.128 0.000 0.947 70 K CB -0.021 32.413 32.500 -0.110 0.000 1.007 70 K HN -0.095 nan 8.250 nan 0.000 0.478 71 I N 5.536 125.977 120.570 -0.215 0.000 2.406 71 I HA 0.263 4.433 4.170 0.000 0.000 0.290 71 I C -0.777 175.167 176.117 -0.287 0.000 0.999 71 I CA -1.002 60.213 61.300 -0.141 0.000 1.124 71 I CB 1.160 39.120 38.000 -0.066 0.000 1.289 71 I HN 0.499 nan 8.210 nan 0.000 0.441 72 Y N 3.384 123.641 120.300 -0.072 0.000 2.320 72 Y HA 0.520 5.070 4.550 0.000 0.000 0.324 72 Y C 0.559 176.433 175.900 -0.043 0.000 1.190 72 Y CA -0.365 57.670 58.100 -0.107 0.000 1.215 72 Y CB 1.625 39.983 38.460 -0.170 0.000 1.221 72 Y HN 0.414 nan 8.280 nan 0.000 0.486 73 T N 4.108 118.721 114.554 0.098 0.000 2.863 73 T HA 0.612 4.962 4.350 0.000 0.000 0.285 73 T C -0.586 174.191 174.700 0.129 0.000 1.009 73 T CA -1.079 61.076 62.100 0.092 0.000 0.989 73 T CB 1.141 70.040 68.868 0.053 0.000 1.004 73 T HN 0.409 nan 8.240 nan 0.000 0.455 74 R N 1.621 122.197 120.500 0.126 0.000 2.538 74 R HA 0.316 4.656 4.340 0.000 0.000 0.292 74 R C -1.916 174.486 176.300 0.169 0.000 1.008 74 R CA -0.820 55.356 56.100 0.128 0.000 0.896 74 R CB 2.177 32.527 30.300 0.084 0.000 1.187 74 R HN 0.686 nan 8.270 nan 0.000 0.440 75 Y N 2.679 123.005 120.300 0.043 0.000 2.464 75 Y HA 0.218 4.768 4.550 0.000 0.000 0.326 75 Y C -0.351 175.587 175.900 0.063 0.000 0.969 75 Y CA -0.879 57.249 58.100 0.048 0.000 1.270 75 Y CB 1.046 39.531 38.460 0.042 0.000 1.103 75 Y HN 0.579 nan 8.280 nan 0.000 0.491 76 S N 2.507 117.962 115.700 -0.408 0.000 2.548 76 S HA 0.248 4.718 4.470 0.000 0.000 0.277 76 S C 1.448 175.657 174.600 -0.653 0.000 1.315 76 S CA -0.210 57.784 58.200 -0.344 0.000 1.050 76 S CB 1.449 64.535 63.200 -0.189 0.000 0.918 76 S HN 1.046 nan 8.310 nan 0.000 0.497 77 G N 1.414 109.994 108.800 -0.368 0.000 2.659 77 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 77 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 77 G C 0.040 174.830 174.900 -0.185 0.000 1.105 77 G CA 0.691 45.583 45.100 -0.346 0.000 0.727 77 G HN 0.719 nan 8.290 nan 0.000 0.583 78 Y N 0.229 120.372 120.300 -0.261 0.000 2.298 78 Y HA 0.383 4.933 4.550 0.000 0.000 0.329 78 Y C -1.822 174.097 175.900 0.032 0.000 1.293 78 Y CA -2.946 55.107 58.100 -0.078 0.000 1.388 78 Y CB 0.085 38.504 38.460 -0.068 0.000 1.309 78 Y HN -0.143 nan 8.280 nan 0.000 0.544 79 P HA 0.137 nan 4.420 nan 0.000 0.266 79 P C 0.360 177.755 177.300 0.158 0.000 1.215 79 P CA 1.090 64.286 63.100 0.160 0.000 0.763 79 P CB 0.331 32.093 31.700 0.104 0.000 0.806 80 G N 3.205 112.101 108.800 0.160 0.000 2.198 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 80 G C 0.878 175.862 174.900 0.141 0.000 1.025 80 G CA 0.013 45.189 45.100 0.127 0.000 0.769 80 G HN 0.778 nan 8.290 nan 0.000 0.507 81 G N -0.748 108.177 108.800 0.207 0.000 3.379 81 G HA2 0.425 4.385 3.960 0.000 0.000 0.253 81 G HA3 0.425 4.385 3.960 0.000 0.000 0.253 81 G C 0.398 175.417 174.900 0.200 0.000 1.262 81 G CA 0.067 45.250 45.100 0.138 0.000 0.959 81 G HN 0.780 nan 8.290 nan 0.000 0.524 82 L N 0.911 122.272 121.223 0.230 0.000 2.260 82 L HA 0.450 4.790 4.340 0.000 0.000 0.289 82 L C -0.240 176.700 176.870 0.117 0.000 1.057 82 L CA -0.623 54.345 54.840 0.213 0.000 0.811 82 L CB 0.911 43.060 42.059 0.150 0.000 1.184 82 L HN -0.229 nan 8.230 nan 0.000 0.429 83 K N 4.973 125.437 120.400 0.106 0.000 2.211 83 K HA 0.331 4.651 4.320 0.000 0.000 0.275 83 K C -0.785 175.858 176.600 0.071 0.000 1.024 83 K CA -0.326 56.003 56.287 0.071 0.000 0.887 83 K CB 1.056 33.590 32.500 0.057 0.000 1.084 83 K HN 0.538 nan 8.250 nan 0.000 0.463 84 K N 4.111 124.545 120.400 0.057 0.000 2.367 84 K HA 0.465 4.785 4.320 0.000 0.000 0.263 84 K C -0.390 176.246 176.600 0.060 0.000 1.000 84 K CA -0.316 56.002 56.287 0.052 0.000 0.891 84 K CB 1.048 33.569 32.500 0.034 0.000 1.117 84 K HN 0.428 nan 8.250 nan 0.000 0.443 85 I N 5.698 126.320 120.570 0.086 0.000 2.466 85 I HA 0.344 4.514 4.170 0.000 0.000 0.289 85 I C -2.291 173.916 176.117 0.150 0.000 1.026 85 I CA -2.436 58.927 61.300 0.105 0.000 1.078 85 I CB 2.285 40.351 38.000 0.109 0.000 1.249 85 I HN 0.388 nan 8.210 nan 0.000 0.429 86 P HA 0.164 nan 4.420 nan 0.000 0.286 86 P C 0.785 178.189 177.300 0.173 0.000 1.261 86 P CA -0.507 62.663 63.100 0.118 0.000 0.821 86 P CB 2.061 33.798 31.700 0.062 0.000 1.013 87 L N 1.949 123.303 121.223 0.219 0.000 2.051 87 L HA -0.252 4.088 4.340 0.000 0.000 0.214 87 L C 2.336 179.263 176.870 0.096 0.000 1.076 87 L CA 1.939 56.915 54.840 0.225 0.000 0.758 87 L CB -0.401 41.788 42.059 0.216 0.000 0.890 87 L HN 0.466 nan 8.230 nan 0.000 0.433 88 E N -0.243 119.999 120.200 0.070 0.000 2.055 88 E HA -0.299 4.051 4.350 0.000 0.000 0.209 88 E C 1.964 178.582 176.600 0.030 0.000 1.036 88 E CA 1.467 57.892 56.400 0.041 0.000 0.849 88 E CB -0.224 29.495 29.700 0.032 0.000 0.767 88 E HN 0.362 nan 8.360 nan 0.000 0.461 89 K N -0.002 120.419 120.400 0.035 0.000 2.442 89 K HA -0.049 4.271 4.320 0.000 0.000 0.198 89 K C 1.850 178.462 176.600 0.021 0.000 1.044 89 K CA 0.593 56.895 56.287 0.026 0.000 0.948 89 K CB -0.054 32.469 32.500 0.037 0.000 0.762 89 K HN 0.207 nan 8.250 nan 0.000 0.472 90 M N -0.226 119.380 119.600 0.011 0.000 2.287 90 M HA 0.010 4.490 4.480 0.000 0.000 0.266 90 M C 2.001 178.292 176.300 -0.015 0.000 1.079 90 M CA 1.062 56.344 55.300 -0.030 0.000 1.146 90 M CB -0.289 32.211 32.600 -0.167 0.000 1.374 90 M HN 0.039 nan 8.290 nan 0.000 0.435 91 L N -0.773 120.445 121.223 -0.008 0.000 2.162 91 L HA 0.044 4.384 4.340 0.000 0.000 0.205 91 L C 2.389 179.250 176.870 -0.015 0.000 1.086 91 L CA 0.538 55.376 54.840 -0.004 0.000 0.778 91 L CB -0.724 41.340 42.059 0.008 0.000 0.928 91 L HN 0.169 nan 8.230 nan 0.000 0.446 92 A N -1.007 121.803 122.820 -0.017 0.000 2.234 92 A HA -0.076 4.245 4.320 0.000 0.000 0.216 92 A C 0.975 178.517 177.584 -0.070 0.000 1.167 92 A CA 1.621 53.640 52.037 -0.030 0.000 0.698 92 A CB -0.442 18.546 19.000 -0.019 0.000 0.779 92 A HN 0.396 nan 8.150 nan 0.000 0.475 93 T N -2.029 112.466 114.554 -0.098 0.000 3.802 93 T HA 0.392 4.742 4.350 0.000 0.000 0.397 93 T C -0.760 173.803 174.700 -0.229 0.000 1.404 93 T CA -0.211 61.739 62.100 -0.250 0.000 1.151 93 T CB -0.030 68.639 68.868 -0.332 0.000 1.329 93 T HN 0.614 nan 8.240 nan 0.000 0.474 94 H N 2.449 121.514 119.070 -0.009 0.000 2.882 94 H HA -0.081 4.475 4.556 0.000 0.000 0.314 94 H C -2.269 173.043 175.328 -0.027 0.000 1.270 94 H CA 0.949 56.988 56.048 -0.015 0.000 1.165 94 H CB -1.506 28.241 29.762 -0.024 0.000 1.436 94 H HN 0.604 nan 8.280 nan 0.000 0.431 95 P HA -0.124 nan 4.420 nan 0.000 0.225 95 P C 1.469 178.789 177.300 0.035 0.000 1.156 95 P CA 1.341 64.459 63.100 0.029 0.000 0.787 95 P CB 0.327 32.038 31.700 0.019 0.000 0.802 96 E N 0.883 121.113 120.200 0.050 0.000 2.338 96 E HA -0.175 4.175 4.350 0.000 0.000 0.197 96 E C 2.000 178.622 176.600 0.036 0.000 1.007 96 E CA 0.664 57.085 56.400 0.035 0.000 0.849 96 E CB -0.834 28.880 29.700 0.024 0.000 0.774 96 E HN 0.267 nan 8.360 nan 0.000 0.506 97 R N 0.889 121.414 120.500 0.042 0.000 2.119 97 R HA 0.023 4.363 4.340 0.000 0.000 0.222 97 R C 2.218 178.531 176.300 0.021 0.000 1.088 97 R CA 0.702 56.823 56.100 0.036 0.000 0.984 97 R CB 0.054 30.365 30.300 0.018 0.000 0.884 97 R HN 0.044 nan 8.270 nan 0.000 0.447 98 V N 1.508 121.403 119.914 -0.032 0.000 2.332 98 V HA -0.273 3.847 4.120 0.000 0.000 0.248 98 V C 2.272 178.398 176.094 0.052 0.000 1.055 98 V CA 1.572 63.834 62.300 -0.063 0.000 1.038 98 V CB -0.452 31.346 31.823 -0.041 0.000 0.651 98 V HN 0.413 nan 8.190 nan 0.000 0.450 99 L N -0.361 120.898 121.223 0.060 0.000 2.168 99 L HA -0.002 4.338 4.340 0.000 0.000 0.203 99 L C 2.460 179.390 176.870 0.100 0.000 1.078 99 L CA 1.579 56.465 54.840 0.076 0.000 0.780 99 L CB -0.546 41.545 42.059 0.054 0.000 0.939 99 L HN 0.386 nan 8.230 nan 0.000 0.451 100 E N -0.832 119.430 120.200 0.104 0.000 2.130 100 E HA -0.281 4.070 4.350 0.000 0.000 0.196 100 E C 1.969 178.614 176.600 0.075 0.000 0.998 100 E CA 1.245 57.741 56.400 0.161 0.000 0.806 100 E CB -0.002 29.804 29.700 0.177 0.000 0.738 100 E HN 0.510 nan 8.360 nan 0.000 0.459 101 H N -0.107 118.962 119.070 -0.000 0.000 2.267 101 H HA -0.074 4.482 4.556 0.000 0.000 0.302 101 H C 2.185 177.518 175.328 0.007 0.000 1.056 101 H CA 1.611 57.647 56.048 -0.020 0.000 1.269 101 H CB -0.457 29.319 29.762 0.023 0.000 1.385 101 H HN 0.199 nan 8.280 nan 0.000 0.501 102 A N 0.519 123.481 122.820 0.237 0.000 1.935 102 A HA -0.277 4.044 4.320 0.000 0.000 0.224 102 A C 2.873 180.504 177.584 0.078 0.000 1.324 102 A CA 3.167 55.291 52.037 0.145 0.000 0.686 102 A CB -1.290 17.778 19.000 0.114 0.000 0.837 102 A HN 0.306 nan 8.150 nan 0.000 0.481 103 V N -0.228 119.725 119.914 0.064 0.000 2.270 103 V HA -0.256 3.864 4.120 0.000 0.000 0.245 103 V C 2.462 178.555 176.094 -0.001 0.000 1.043 103 V CA 2.339 64.667 62.300 0.048 0.000 1.014 103 V CB -0.777 31.101 31.823 0.092 0.000 0.645 103 V HN 0.687 nan 8.190 nan 0.000 0.447 104 K N 0.608 120.947 120.400 -0.102 0.000 2.052 104 K HA -0.238 4.082 4.320 0.000 0.000 0.215 104 K C 1.812 178.304 176.600 -0.180 0.000 1.053 104 K CA 2.027 58.117 56.287 -0.328 0.000 0.934 104 K CB -0.739 31.328 32.500 -0.722 0.000 0.717 104 K HN 0.547 nan 8.250 nan 0.000 0.450 105 G N 0.067 108.801 108.800 -0.110 0.000 3.094 105 G HA2 -0.064 3.896 3.960 0.000 0.000 0.208 105 G HA3 -0.064 3.896 3.960 0.000 0.000 0.208 105 G C 0.872 175.761 174.900 -0.019 0.000 1.189 105 G CA 0.090 45.163 45.100 -0.045 0.000 0.856 105 G HN 0.302 nan 8.290 nan 0.000 0.510 106 M N -0.507 119.082 119.600 -0.019 0.000 2.289 106 M HA 0.365 4.845 4.480 0.000 0.000 0.335 106 M C 0.063 176.360 176.300 -0.005 0.000 0.961 106 M CA 0.101 55.397 55.300 -0.006 0.000 1.018 106 M CB 0.730 33.331 32.600 0.002 0.000 1.678 106 M HN -0.036 nan 8.290 nan 0.000 0.589 107 L N 0.928 122.146 121.223 -0.009 0.000 2.387 107 L HA 0.524 4.864 4.340 0.000 0.000 0.266 107 L C -2.022 174.852 176.870 0.006 0.000 1.059 107 L CA -1.881 52.964 54.840 0.008 0.000 0.801 107 L CB 0.450 42.525 42.059 0.025 0.000 1.223 107 L HN -0.189 nan 8.230 nan 0.000 0.456 108 P HA 0.024 nan 4.420 nan 0.000 0.267 108 P C -0.383 176.923 177.300 0.011 0.000 1.201 108 P CA 0.101 63.218 63.100 0.027 0.000 0.775 108 P CB 0.521 32.252 31.700 0.050 0.000 0.854 109 K N 0.647 121.051 120.400 0.007 0.000 2.361 109 K HA 0.114 4.434 4.320 0.000 0.000 0.196 109 K C 1.408 178.009 176.600 0.002 0.000 1.039 109 K CA 0.297 56.583 56.287 -0.003 0.000 1.001 109 K CB -0.184 32.314 32.500 -0.003 0.000 0.795 109 K HN 0.556 nan 8.250 nan 0.000 0.495 110 G N 1.669 110.474 108.800 0.009 0.000 2.611 110 G HA2 0.025 3.985 3.960 0.000 0.000 0.273 110 G HA3 0.025 3.985 3.960 0.000 0.000 0.273 110 G C -1.850 173.056 174.900 0.010 0.000 1.305 110 G CA -0.980 44.125 45.100 0.009 0.000 1.010 110 G HN -0.128 nan 8.290 nan 0.000 0.509 111 P HA -0.055 nan 4.420 nan 0.000 0.222 111 P C 1.957 179.264 177.300 0.012 0.000 1.147 111 P CA 0.109 63.216 63.100 0.010 0.000 0.790 111 P CB 0.169 31.873 31.700 0.006 0.000 0.780 112 L N -0.157 121.071 121.223 0.009 0.000 2.023 112 L HA 0.058 4.398 4.340 0.000 0.000 0.205 112 L C 2.228 179.110 176.870 0.019 0.000 1.073 112 L CA 2.186 57.030 54.840 0.007 0.000 0.745 112 L CB -1.772 40.290 42.059 0.005 0.000 0.900 112 L HN -0.043 nan 8.230 nan 0.000 0.435 113 G N -1.351 107.466 108.800 0.029 0.000 2.498 113 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 113 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 113 G C 1.836 176.772 174.900 0.060 0.000 1.119 113 G CA 0.619 45.743 45.100 0.040 0.000 0.766 113 G HN 0.343 nan 8.290 nan 0.000 0.552 114 R N -0.618 119.914 120.500 0.053 0.000 2.090 114 R HA 0.197 4.537 4.340 0.000 0.000 0.219 114 R C 2.585 178.934 176.300 0.080 0.000 1.100 114 R CA 0.408 56.560 56.100 0.086 0.000 0.991 114 R CB -0.154 30.178 30.300 0.053 0.000 0.893 114 R HN 0.243 nan 8.270 nan 0.000 0.443 115 R N 0.675 121.190 120.500 0.026 0.000 2.081 115 R HA -0.097 4.243 4.340 0.000 0.000 0.235 115 R C 2.073 178.332 176.300 -0.068 0.000 1.131 115 R CA 1.329 57.418 56.100 -0.018 0.000 0.960 115 R CB -0.216 30.071 30.300 -0.023 0.000 0.856 115 R HN 0.172 nan 8.270 nan 0.000 0.436 116 L N -0.331 120.864 121.223 -0.047 0.000 1.994 116 L HA -0.180 4.160 4.340 0.000 0.000 0.208 116 L C 2.378 179.191 176.870 -0.094 0.000 1.071 116 L CA 1.263 56.047 54.840 -0.094 0.000 0.745 116 L CB -0.760 41.282 42.059 -0.029 0.000 0.892 116 L HN 0.213 nan 8.230 nan 0.000 0.431 117 F N 1.279 121.166 119.950 -0.106 0.000 2.481 117 F HA -0.191 4.336 4.527 0.000 0.000 0.297 117 F C 2.134 177.870 175.800 -0.106 0.000 1.095 117 F CA 1.233 59.173 58.000 -0.100 0.000 1.465 117 F CB -0.372 38.581 39.000 -0.078 0.000 1.098 117 F HN -0.040 nan 8.300 nan 0.000 0.585 118 K N 0.021 120.203 120.400 -0.364 0.000 2.137 118 K HA 0.045 4.365 4.320 0.000 0.000 0.202 118 K C 1.251 177.621 176.600 -0.382 0.000 1.052 118 K CA 0.448 56.496 56.287 -0.398 0.000 0.961 118 K CB -0.098 32.292 32.500 -0.183 0.000 0.741 118 K HN 0.115 nan 8.250 nan 0.000 0.452 119 R N 1.631 121.881 120.500 -0.418 0.000 3.441 119 R HA 0.074 4.414 4.340 0.000 0.000 0.225 119 R C -0.108 175.926 176.300 -0.443 0.000 1.756 119 R CA 0.273 56.016 56.100 -0.595 0.000 1.504 119 R CB -0.540 29.176 30.300 -0.974 0.000 1.183 119 R HN 0.086 nan 8.270 nan 0.000 0.567 120 L N 1.175 122.174 121.223 -0.373 0.000 2.406 120 L HA 0.398 4.738 4.340 0.000 0.000 0.270 120 L C -1.254 175.462 176.870 -0.257 0.000 0.982 120 L CA -0.715 53.950 54.840 -0.292 0.000 0.843 120 L CB 1.874 43.757 42.059 -0.293 0.000 1.225 120 L HN -0.096 nan 8.230 nan 0.000 0.412 121 K N 3.980 124.297 120.400 -0.137 0.000 2.473 121 K HA 0.483 4.804 4.320 0.000 0.000 0.246 121 K C -0.780 175.637 176.600 -0.304 0.000 1.011 121 K CA -0.223 55.966 56.287 -0.163 0.000 0.984 121 K CB 1.752 34.421 32.500 0.282 0.000 1.250 121 K HN 0.307 nan 8.250 nan 0.000 0.454 122 V N 4.985 124.646 119.914 -0.422 0.000 2.333 122 V HA 0.360 4.480 4.120 0.000 0.000 0.274 122 V C -0.969 174.881 176.094 -0.405 0.000 1.028 122 V CA -0.713 61.417 62.300 -0.283 0.000 0.851 122 V CB 0.103 31.858 31.823 -0.112 0.000 1.000 122 V HN 0.542 nan 8.190 nan 0.000 0.456 123 Y N 2.333 122.665 120.300 0.053 0.000 2.377 123 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 123 Y C 0.630 176.554 175.900 0.040 0.000 1.011 123 Y CA -0.914 57.212 58.100 0.044 0.000 1.093 123 Y CB 1.771 40.255 38.460 0.039 0.000 1.201 123 Y HN 0.576 nan 8.280 nan 0.000 0.455 124 A N 2.547 125.473 122.820 0.176 0.000 3.118 124 A HA 0.473 4.793 4.320 0.000 0.000 0.256 124 A C 0.952 178.599 177.584 0.106 0.000 1.667 124 A CA 0.448 52.551 52.037 0.110 0.000 1.338 124 A CB -1.232 17.813 19.000 0.075 0.000 1.127 124 A HN 1.002 nan 8.150 nan 0.000 0.634 125 G N 1.194 110.069 108.800 0.123 0.000 3.199 125 G HA2 0.413 4.373 3.960 0.000 0.000 0.184 125 G HA3 0.413 4.373 3.960 0.000 0.000 0.184 125 G C -1.569 173.367 174.900 0.059 0.000 1.974 125 G CA -0.378 44.773 45.100 0.085 0.000 0.885 125 G HN 0.471 nan 8.290 nan 0.000 0.575 126 P HA 0.101 nan 4.420 nan 0.000 0.277 126 P C -1.061 176.273 177.300 0.057 0.000 1.269 126 P CA 0.723 63.867 63.100 0.074 0.000 0.840 126 P CB 0.134 31.872 31.700 0.064 0.000 1.156 127 D N -2.586 117.859 120.400 0.076 0.000 3.643 127 D HA -0.069 4.571 4.640 0.000 0.000 0.217 127 D C -0.561 175.645 176.300 -0.158 0.000 1.299 127 D CA 0.388 54.375 54.000 -0.022 0.000 0.748 127 D CB -1.748 39.006 40.800 -0.077 0.000 0.399 127 D HN 0.575 nan 8.370 nan 0.000 0.163 128 H N 1.624 120.500 119.070 -0.324 0.000 2.623 128 H HA 0.425 4.981 4.556 0.000 0.000 0.299 128 H C -2.073 172.884 175.328 -0.618 0.000 1.052 128 H CA -2.344 53.282 56.048 -0.702 0.000 1.231 128 H CB 1.026 30.625 29.762 -0.272 0.000 1.389 128 H HN 0.074 nan 8.280 nan 0.000 0.469 129 P HA -0.199 nan 4.420 nan 0.000 0.224 129 P C -0.424 176.681 177.300 -0.326 0.000 1.138 129 P CA 1.177 63.982 63.100 -0.492 0.000 0.780 129 P CB -0.294 31.172 31.700 -0.390 0.000 0.755 130 H N -1.702 117.266 119.070 -0.170 0.000 2.685 130 H HA 0.525 5.081 4.556 0.000 0.000 0.307 130 H C -0.383 174.879 175.328 -0.109 0.000 1.017 130 H CA -1.075 54.915 56.048 -0.096 0.000 1.237 130 H CB 0.263 30.030 29.762 0.008 0.000 1.409 130 H HN -0.082 nan 8.280 nan 0.000 0.488 131 Q N 2.979 122.744 119.800 -0.058 0.000 2.560 131 Q HA 0.546 4.886 4.340 0.000 0.000 0.238 131 Q C -0.059 175.874 176.000 -0.110 0.000 1.079 131 Q CA -0.479 55.285 55.803 -0.065 0.000 0.866 131 Q CB 1.799 30.456 28.738 -0.135 0.000 1.153 131 Q HN 0.888 nan 8.270 nan 0.000 0.530 132 A N 2.115 124.823 122.820 -0.188 0.000 1.984 132 A HA 0.132 4.452 4.320 0.000 0.000 0.203 132 A C 0.656 178.122 177.584 -0.197 0.000 1.292 132 A CA 0.818 52.690 52.037 -0.275 0.000 0.782 132 A CB 0.765 19.437 19.000 -0.547 0.000 0.924 132 A HN 0.606 nan 8.150 nan 0.000 0.475 133 Q N -2.105 117.600 119.800 -0.158 0.000 2.847 133 Q HA 0.436 4.776 4.340 0.000 0.000 0.333 133 Q C -1.798 174.255 176.000 0.088 0.000 0.779 133 Q CA -0.347 55.437 55.803 -0.032 0.000 0.863 133 Q CB 0.713 29.422 28.738 -0.048 0.000 1.346 133 Q HN 0.615 nan 8.270 nan 0.000 0.498 134 R N -1.481 119.099 120.500 0.132 0.000 2.100 134 R HA 0.123 4.463 4.340 0.000 0.000 0.166 134 R C -2.936 173.431 176.300 0.111 0.000 1.102 134 R CA -0.668 55.535 56.100 0.172 0.000 0.697 134 R CB -1.428 28.969 30.300 0.161 0.000 1.383 134 R HN 0.263 nan 8.270 nan 0.000 0.312 135 P HA -0.119 nan 4.420 nan 0.000 0.238 135 P C -0.067 177.264 177.300 0.052 0.000 1.434 135 P CA 0.540 63.681 63.100 0.068 0.000 1.292 135 P CB 0.140 31.881 31.700 0.069 0.000 1.804 136 E N 2.699 122.925 120.200 0.044 0.000 2.598 136 E HA -0.120 4.230 4.350 0.000 0.000 0.273 136 E C -0.123 176.486 176.600 0.015 0.000 1.029 136 E CA 0.806 57.222 56.400 0.027 0.000 0.985 136 E CB 0.426 30.140 29.700 0.024 0.000 0.988 136 E HN 0.277 nan 8.360 nan 0.000 0.460 137 K N 2.745 123.148 120.400 0.004 0.000 2.482 137 K HA 0.416 4.736 4.320 0.000 0.000 0.257 137 K C -0.671 175.925 176.600 -0.007 0.000 0.969 137 K CA -0.804 55.479 56.287 -0.007 0.000 0.842 137 K CB 1.324 33.809 32.500 -0.025 0.000 1.359 137 K HN 0.379 nan 8.250 nan 0.000 0.441 138 L N 2.490 123.708 121.223 -0.009 0.000 2.709 138 L HA 0.361 4.701 4.340 0.000 0.000 0.236 138 L C -0.153 176.710 176.870 -0.012 0.000 1.266 138 L CA 0.015 54.851 54.840 -0.007 0.000 0.987 138 L CB 0.703 42.761 42.059 -0.002 0.000 1.306 138 L HN 0.987 nan 8.230 nan 0.000 0.467 139 E N 0.000 120.189 120.200 -0.018 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440