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 2axm_1_A DATA FIRST_RESID 9 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.614 176.600 0.023 0.000 0.988 9 K CA 0.000 56.308 56.287 0.035 0.000 0.838 9 K CB 0.000 32.526 32.500 0.044 0.000 1.064 10 K N 0.356 120.766 120.400 0.016 0.000 2.258 10 K HA 0.527 4.847 4.320 -0.001 0.000 0.236 10 K C -2.752 173.848 176.600 0.000 0.000 1.008 10 K CA -2.445 53.845 56.287 0.005 0.000 0.869 10 K CB 0.941 33.441 32.500 0.000 0.000 1.171 10 K HN -0.110 nan 8.250 nan 0.000 0.447 11 P HA -0.049 nan 4.420 nan 0.000 0.261 11 P C -0.983 176.304 177.300 -0.023 0.000 1.183 11 P CA 0.468 63.554 63.100 -0.023 0.000 0.761 11 P CB 0.428 32.106 31.700 -0.036 0.000 0.785 12 K N 2.711 123.100 120.400 -0.018 0.000 2.306 12 K HA 0.572 4.891 4.320 -0.001 0.000 0.236 12 K C -0.347 176.238 176.600 -0.024 0.000 1.013 12 K CA -0.954 55.328 56.287 -0.008 0.000 0.857 12 K CB 1.644 34.159 32.500 0.025 0.000 1.214 12 K HN 0.337 nan 8.250 nan 0.000 0.449 13 L N 1.934 123.153 121.223 -0.006 0.000 2.329 13 L HA 0.447 4.787 4.340 -0.001 0.000 0.279 13 L C -0.271 176.686 176.870 0.145 0.000 1.014 13 L CA -0.867 53.972 54.840 -0.002 0.000 0.814 13 L CB 1.099 43.074 42.059 -0.140 0.000 1.257 13 L HN 0.308 nan 8.230 nan 0.000 0.424 14 L N 3.990 125.318 121.223 0.175 0.000 2.314 14 L HA 0.267 4.607 4.340 -0.001 0.000 0.275 14 L C -0.842 176.368 176.870 0.567 0.000 1.068 14 L CA -0.489 54.498 54.840 0.245 0.000 0.894 14 L CB 0.372 42.357 42.059 -0.124 0.000 1.275 14 L HN 0.460 nan 8.230 nan 0.000 0.432 15 Y N 3.710 124.319 120.300 0.514 0.000 2.365 15 Y HA 0.212 4.761 4.550 -0.001 0.000 0.340 15 Y C -0.077 176.020 175.900 0.329 0.000 1.016 15 Y CA -0.932 57.447 58.100 0.465 0.000 1.196 15 Y CB 1.051 39.754 38.460 0.404 0.000 1.167 15 Y HN 0.526 nan 8.280 nan 0.000 0.509 16 C N 7.078 126.119 119.300 -0.432 0.000 2.255 16 C HA 0.348 4.808 4.460 -0.001 0.000 0.326 16 C C 1.520 175.936 174.990 -0.957 0.000 1.258 16 C CA 0.232 58.767 59.018 -0.804 0.000 1.676 16 C CB -1.054 26.315 27.740 -0.619 0.000 2.314 16 C HN 1.061 nan 8.230 nan 0.000 0.509 17 S N 3.974 119.143 115.700 -0.885 0.000 2.399 17 S HA -0.176 4.293 4.470 -0.001 0.000 0.231 17 S C 0.848 175.216 174.600 -0.386 0.000 1.022 17 S CA 0.995 58.832 58.200 -0.604 0.000 0.983 17 S CB -0.590 62.324 63.200 -0.477 0.000 0.803 17 S HN 0.887 nan 8.310 nan 0.000 0.480 18 N N 2.051 120.519 118.700 -0.385 0.000 2.410 18 N HA 0.356 5.096 4.740 -0.001 0.000 0.281 18 N C 0.978 176.406 175.510 -0.137 0.000 1.241 18 N CA 0.892 53.797 53.050 -0.240 0.000 0.998 18 N CB -0.513 37.830 38.487 -0.240 0.000 1.376 18 N HN 0.524 nan 8.380 nan 0.000 0.490 19 G N 1.956 110.687 108.800 -0.115 0.000 2.232 19 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.226 19 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.226 19 G C 0.615 175.345 174.900 -0.283 0.000 0.996 19 G CA 0.062 45.119 45.100 -0.072 0.000 0.626 19 G HN 1.504 nan 8.290 nan 0.000 0.509 20 G N -0.164 108.484 108.800 -0.254 0.000 2.385 20 G HA2 0.036 3.995 3.960 -0.001 0.000 0.294 20 G HA3 0.036 3.995 3.960 -0.001 0.000 0.294 20 G C -0.148 174.554 174.900 -0.331 0.000 1.070 20 G CA 1.122 46.127 45.100 -0.159 0.000 1.172 20 G HN 1.444 nan 8.290 nan 0.000 0.516 21 H N -1.394 117.572 119.070 -0.174 0.000 2.797 21 H HA 0.766 5.321 4.556 -0.001 0.000 0.362 21 H C -0.615 174.654 175.328 -0.099 0.000 1.183 21 H CA -0.909 55.021 56.048 -0.198 0.000 1.197 21 H CB 1.154 30.871 29.762 -0.075 0.000 1.835 21 H HN 0.153 nan 8.280 nan 0.000 0.567 22 F N 1.453 121.625 119.950 0.370 0.000 2.426 22 F HA 0.221 4.747 4.527 -0.001 0.000 0.348 22 F C -0.337 175.584 175.800 0.203 0.000 1.124 22 F CA -1.005 57.162 58.000 0.279 0.000 1.008 22 F CB 0.798 39.920 39.000 0.203 0.000 1.139 22 F HN 0.222 nan 8.300 nan 0.000 0.452 23 L N 5.531 126.974 121.223 0.367 0.000 2.453 23 L HA 0.472 4.811 4.340 -0.001 0.000 0.272 23 L C -0.152 176.795 176.870 0.127 0.000 1.182 23 L CA 0.215 55.163 54.840 0.179 0.000 0.858 23 L CB 0.164 42.225 42.059 0.004 0.000 1.120 23 L HN 0.798 nan 8.230 nan 0.000 0.474 24 R N 4.289 124.840 120.500 0.085 0.000 2.643 24 R HA 0.706 5.046 4.340 -0.001 0.000 0.269 24 R C -1.811 174.511 176.300 0.036 0.000 1.037 24 R CA -0.738 55.409 56.100 0.079 0.000 0.894 24 R CB 0.719 31.102 30.300 0.139 0.000 1.238 24 R HN 0.517 nan 8.270 nan 0.000 0.459 25 I N 3.628 124.214 120.570 0.026 0.000 2.382 25 I HA 0.298 4.468 4.170 -0.001 0.000 0.285 25 I C -0.364 175.698 176.117 -0.092 0.000 1.007 25 I CA -1.045 60.247 61.300 -0.013 0.000 1.142 25 I CB 1.307 39.302 38.000 -0.008 0.000 1.289 25 I HN 0.424 nan 8.210 nan 0.000 0.453 26 L N 8.520 129.658 121.223 -0.141 0.000 2.473 26 L HA 0.164 4.504 4.340 -0.001 0.000 0.268 26 L C -0.887 175.797 176.870 -0.309 0.000 1.215 26 L CA -0.873 53.778 54.840 -0.315 0.000 0.823 26 L CB 0.149 42.110 42.059 -0.163 0.000 1.099 26 L HN 0.409 nan 8.230 nan 0.000 0.483 27 P HA -0.211 nan 4.420 nan 0.000 0.216 27 P C 0.268 177.520 177.300 -0.080 0.000 1.150 27 P CA 1.527 64.516 63.100 -0.184 0.000 0.843 27 P CB -0.138 31.494 31.700 -0.114 0.000 0.787 28 D N -1.125 119.231 120.400 -0.074 0.000 2.504 28 D HA 0.081 4.721 4.640 -0.001 0.000 0.243 28 D C 1.193 177.492 176.300 -0.002 0.000 1.203 28 D CA 0.219 54.203 54.000 -0.026 0.000 0.847 28 D CB -1.067 39.720 40.800 -0.022 0.000 0.973 28 D HN 0.212 nan 8.370 nan 0.000 0.490 29 G N 0.766 109.570 108.800 0.006 0.000 2.205 29 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.269 29 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.269 29 G C 0.487 175.429 174.900 0.070 0.000 0.977 29 G CA 0.714 45.851 45.100 0.061 0.000 0.652 29 G HN 0.468 nan 8.290 nan 0.000 0.539 30 T N 0.632 115.200 114.554 0.023 0.000 2.851 30 T HA 0.482 4.831 4.350 -0.001 0.000 0.298 30 T C 0.357 175.068 174.700 0.018 0.000 0.977 30 T CA -0.048 62.068 62.100 0.027 0.000 1.126 30 T CB 2.211 71.081 68.868 0.004 0.000 0.916 30 T HN 0.422 nan 8.240 nan 0.000 0.529 31 V N 4.937 124.870 119.914 0.033 0.000 2.417 31 V HA 0.624 4.744 4.120 -0.001 0.000 0.291 31 V C -0.241 175.859 176.094 0.010 0.000 1.024 31 V CA -0.752 61.558 62.300 0.016 0.000 0.861 31 V CB 1.501 33.332 31.823 0.014 0.000 0.985 31 V HN 1.099 nan 8.190 nan 0.000 0.436 32 D N 3.065 123.468 120.400 0.006 0.000 3.145 32 D HA 0.638 5.278 4.640 -0.001 0.000 0.345 32 D C -0.191 176.112 176.300 0.006 0.000 1.391 32 D CA -0.091 53.904 54.000 -0.009 0.000 0.930 32 D CB 1.291 42.075 40.800 -0.027 0.000 1.451 32 D HN 0.721 nan 8.370 nan 0.000 0.555 33 G N -1.948 106.823 108.800 -0.048 0.000 2.569 33 G HA2 0.607 4.566 3.960 -0.001 0.000 0.300 33 G HA3 0.607 4.566 3.960 -0.001 0.000 0.300 33 G C -1.261 173.636 174.900 -0.005 0.000 1.269 33 G CA -0.456 44.640 45.100 -0.006 0.000 0.959 33 G HN 0.577 nan 8.290 nan 0.000 0.478 34 T N -1.449 113.230 114.554 0.210 0.000 2.821 34 T HA 0.447 4.797 4.350 -0.001 0.000 0.306 34 T C 0.371 175.266 174.700 0.325 0.000 1.313 34 T CA -0.603 61.675 62.100 0.297 0.000 1.012 34 T CB 1.713 70.717 68.868 0.226 0.000 1.298 34 T HN 0.401 nan 8.240 nan 0.000 0.502 35 R N 0.486 121.122 120.500 0.228 0.000 2.334 35 R HA 0.197 4.537 4.340 -0.001 0.000 0.212 35 R C -0.328 176.069 176.300 0.163 0.000 0.897 35 R CA -0.230 55.880 56.100 0.015 0.000 1.056 35 R CB 0.235 30.494 30.300 -0.069 0.000 1.046 35 R HN 0.462 nan 8.270 nan 0.000 0.513 36 D N 0.934 121.481 120.400 0.245 0.000 2.339 36 D HA -0.018 4.621 4.640 -0.001 0.000 0.256 36 D C 1.024 177.514 176.300 0.317 0.000 1.214 36 D CA -0.016 54.120 54.000 0.226 0.000 0.877 36 D CB 1.064 41.954 40.800 0.150 0.000 1.111 36 D HN -0.208 nan 8.370 nan 0.000 0.478 37 R N 2.089 122.758 120.500 0.281 0.000 2.189 37 R HA -0.006 4.334 4.340 -0.001 0.000 0.223 37 R C 1.170 177.466 176.300 -0.006 0.000 1.092 37 R CA 1.064 57.246 56.100 0.137 0.000 0.989 37 R CB -0.235 30.135 30.300 0.117 0.000 0.876 37 R HN 0.294 nan 8.270 nan 0.000 0.457 38 S N -0.003 115.719 115.700 0.035 0.000 2.631 38 S HA 0.021 4.490 4.470 -0.001 0.000 0.217 38 S C -0.138 174.457 174.600 -0.007 0.000 0.958 38 S CA -0.097 58.103 58.200 0.000 0.000 0.920 38 S CB -0.197 63.010 63.200 0.013 0.000 0.776 38 S HN 0.361 nan 8.310 nan 0.000 0.517 39 D N 1.581 121.993 120.400 0.019 0.000 2.425 39 D HA 0.078 4.718 4.640 -0.001 0.000 0.247 39 D C 1.045 177.302 176.300 -0.071 0.000 1.147 39 D CA -0.015 53.998 54.000 0.020 0.000 0.879 39 D CB 0.631 41.494 40.800 0.106 0.000 1.179 39 D HN -0.122 nan 8.370 nan 0.000 0.456 40 Q N 1.902 121.594 119.800 -0.179 0.000 2.515 40 Q HA -0.068 4.272 4.340 -0.001 0.000 0.212 40 Q C 0.132 175.809 176.000 -0.537 0.000 0.970 40 Q CA 0.963 56.537 55.803 -0.382 0.000 0.941 40 Q CB -0.083 28.356 28.738 -0.499 0.000 0.998 40 Q HN 0.631 nan 8.270 nan 0.000 0.518 41 H N -0.840 118.229 119.070 -0.002 0.000 2.510 41 H HA 0.231 4.786 4.556 -0.001 0.000 0.266 41 H C 1.284 176.610 175.328 -0.005 0.000 1.146 41 H CA -0.127 55.917 56.048 -0.006 0.000 0.993 41 H CB 0.227 29.992 29.762 0.006 0.000 1.727 41 H HN 0.169 nan 8.280 nan 0.000 0.590 42 I N -1.546 119.050 120.570 0.043 0.000 3.968 42 I HA 0.114 4.283 4.170 -0.001 0.000 0.328 42 I C 0.276 176.366 176.117 -0.044 0.000 1.290 42 I CA -0.289 61.024 61.300 0.022 0.000 1.163 42 I CB 0.251 38.252 38.000 0.001 0.000 1.024 42 I HN 0.008 nan 8.210 nan 0.000 0.413 43 Q N 3.546 123.311 119.800 -0.058 0.000 2.323 43 Q HA 0.463 4.802 4.340 -0.001 0.000 0.257 43 Q C -1.155 174.812 176.000 -0.054 0.000 1.022 43 Q CA 0.022 55.783 55.803 -0.070 0.000 0.919 43 Q CB 1.460 30.150 28.738 -0.079 0.000 1.220 43 Q HN 0.538 nan 8.270 nan 0.000 0.427 44 L N 1.969 123.158 121.223 -0.057 0.000 2.342 44 L HA 0.496 4.836 4.340 -0.001 0.000 0.271 44 L C -0.176 176.664 176.870 -0.050 0.000 1.008 44 L CA -1.128 53.674 54.840 -0.063 0.000 0.818 44 L CB 1.929 43.938 42.059 -0.084 0.000 1.296 44 L HN 0.512 nan 8.230 nan 0.000 0.427 45 Q N 2.155 121.926 119.800 -0.048 0.000 2.322 45 Q HA 0.521 4.860 4.340 -0.001 0.000 0.265 45 Q C -1.605 174.405 176.000 0.016 0.000 0.985 45 Q CA -0.340 55.452 55.803 -0.020 0.000 0.849 45 Q CB 1.681 30.400 28.738 -0.032 0.000 1.274 45 Q HN 0.443 nan 8.270 nan 0.000 0.449 46 L N 3.227 124.475 121.223 0.042 0.000 2.287 46 L HA 0.437 4.776 4.340 -0.001 0.000 0.280 46 L C -0.578 176.370 176.870 0.131 0.000 1.055 46 L CA 0.157 55.049 54.840 0.088 0.000 0.863 46 L CB 1.212 43.318 42.059 0.078 0.000 1.245 46 L HN 0.586 nan 8.230 nan 0.000 0.432 47 S N 2.382 118.198 115.700 0.194 0.000 2.474 47 S HA 0.586 5.056 4.470 -0.001 0.000 0.276 47 S C 0.483 175.233 174.600 0.250 0.000 1.227 47 S CA -0.663 57.661 58.200 0.208 0.000 1.050 47 S CB 1.047 64.378 63.200 0.219 0.000 0.939 47 S HN 0.609 nan 8.310 nan 0.000 0.490 48 A N 2.947 125.873 122.820 0.176 0.000 2.343 48 A HA 0.270 4.589 4.320 -0.001 0.000 0.305 48 A C 0.802 178.483 177.584 0.162 0.000 1.308 48 A CA -0.420 51.712 52.037 0.158 0.000 0.949 48 A CB -0.023 19.044 19.000 0.112 0.000 1.148 48 A HN 0.813 nan 8.150 nan 0.000 0.545 49 E N 1.386 121.709 120.200 0.206 0.000 2.368 49 E HA 0.255 4.605 4.350 -0.001 0.000 0.188 49 E C -0.414 176.252 176.600 0.111 0.000 1.061 49 E CA 0.230 56.751 56.400 0.201 0.000 0.933 49 E CB 0.022 29.957 29.700 0.391 0.000 1.091 49 E HN 0.657 nan 8.360 nan 0.000 0.458 50 S N -2.412 113.337 115.700 0.082 0.000 2.732 50 S HA -0.074 4.396 4.470 -0.001 0.000 0.276 50 S C 0.812 175.440 174.600 0.046 0.000 0.917 50 S CA -0.315 57.915 58.200 0.051 0.000 0.985 50 S CB 0.175 63.395 63.200 0.033 0.000 1.244 50 S HN -0.113 nan 8.310 nan 0.000 0.458 51 V N 1.320 121.254 119.914 0.033 0.000 2.409 51 V HA -0.175 3.945 4.120 -0.001 0.000 0.261 51 V C 1.866 177.979 176.094 0.032 0.000 1.099 51 V CA 2.621 64.939 62.300 0.030 0.000 1.100 51 V CB -0.847 30.988 31.823 0.020 0.000 0.677 51 V HN 1.156 nan 8.190 nan 0.000 0.460 52 G N -1.099 107.719 108.800 0.030 0.000 4.530 52 G HA2 0.332 4.291 3.960 -0.001 0.000 0.284 52 G HA3 0.332 4.291 3.960 -0.001 0.000 0.284 52 G C -0.138 174.786 174.900 0.039 0.000 1.008 52 G CA -0.334 44.785 45.100 0.032 0.000 0.770 52 G HN 0.504 nan 8.290 nan 0.000 0.424 53 E N 0.164 120.390 120.200 0.043 0.000 2.221 53 E HA 0.660 5.009 4.350 -0.001 0.000 0.268 53 E C -0.585 176.059 176.600 0.075 0.000 0.933 53 E CA -0.990 55.431 56.400 0.034 0.000 0.809 53 E CB 3.080 32.775 29.700 -0.009 0.000 1.190 53 E HN 0.235 nan 8.360 nan 0.000 0.406 54 V N -0.764 119.192 119.914 0.070 0.000 3.188 54 V HA 0.577 4.697 4.120 -0.001 0.000 0.305 54 V C -1.812 174.288 176.094 0.009 0.000 1.232 54 V CA -0.811 61.566 62.300 0.128 0.000 1.043 54 V CB 1.421 33.378 31.823 0.223 0.000 1.068 54 V HN 0.656 nan 8.190 nan 0.000 0.439 55 Y N 1.393 121.805 120.300 0.186 0.000 2.462 55 Y HA 0.819 5.368 4.550 -0.001 0.000 0.346 55 Y C -0.250 175.763 175.900 0.189 0.000 0.976 55 Y CA -0.747 57.489 58.100 0.226 0.000 1.044 55 Y CB 2.279 40.887 38.460 0.246 0.000 1.230 55 Y HN 0.657 nan 8.280 nan 0.000 0.455 56 I N 3.973 124.741 120.570 0.330 0.000 2.448 56 I HA 0.329 4.498 4.170 -0.001 0.000 0.281 56 I C -0.833 175.340 176.117 0.095 0.000 1.027 56 I CA -0.549 60.812 61.300 0.102 0.000 1.111 56 I CB 1.358 39.290 38.000 -0.113 0.000 1.236 56 I HN 0.385 nan 8.210 nan 0.000 0.452 57 K N 4.450 124.828 120.400 -0.036 0.000 2.270 57 K HA 0.481 4.800 4.320 -0.001 0.000 0.255 57 K C -0.392 176.102 176.600 -0.177 0.000 0.936 57 K CA -0.501 55.635 56.287 -0.252 0.000 0.809 57 K CB 1.885 33.988 32.500 -0.662 0.000 1.131 57 K HN 0.428 nan 8.250 nan 0.000 0.427 58 S N 2.779 118.388 115.700 -0.151 0.000 2.437 58 S HA -0.003 4.466 4.470 -0.001 0.000 0.304 58 S C 1.165 175.714 174.600 -0.084 0.000 1.167 58 S CA -0.095 58.062 58.200 -0.072 0.000 1.106 58 S CB -0.036 63.158 63.200 -0.009 0.000 1.099 58 S HN 0.753 nan 8.310 nan 0.000 0.524 59 T N 2.491 116.999 114.554 -0.077 0.000 2.759 59 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 59 T C 1.510 176.183 174.700 -0.045 0.000 1.042 59 T CA 1.516 63.572 62.100 -0.073 0.000 1.140 59 T CB -0.488 68.342 68.868 -0.063 0.000 0.864 59 T HN 0.623 nan 8.240 nan 0.000 0.455 60 E N 1.913 122.099 120.200 -0.023 0.000 2.153 60 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 60 E C 2.010 178.640 176.600 0.049 0.000 0.988 60 E CA 1.753 58.152 56.400 -0.002 0.000 0.811 60 E CB -0.386 29.289 29.700 -0.042 0.000 0.746 60 E HN 0.847 nan 8.360 nan 0.000 0.466 61 T N -5.350 109.239 114.554 0.059 0.000 3.043 61 T HA 0.408 4.758 4.350 -0.001 0.000 0.272 61 T C 1.494 176.192 174.700 -0.004 0.000 0.990 61 T CA 0.286 62.414 62.100 0.047 0.000 0.897 61 T CB 0.633 69.539 68.868 0.063 0.000 1.111 61 T HN 0.229 nan 8.240 nan 0.000 0.529 62 G N 1.903 110.670 108.800 -0.056 0.000 2.284 62 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.261 62 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.261 62 G C 0.110 174.904 174.900 -0.176 0.000 0.997 62 G CA 0.376 45.405 45.100 -0.119 0.000 0.621 62 G HN 0.717 nan 8.290 nan 0.000 0.534 63 Q N -0.478 119.280 119.800 -0.069 0.000 2.428 63 Q HA 0.448 4.788 4.340 -0.001 0.000 0.276 63 Q C -0.554 175.416 176.000 -0.050 0.000 1.059 63 Q CA 0.304 56.115 55.803 0.014 0.000 0.923 63 Q CB 0.473 29.240 28.738 0.050 0.000 1.283 63 Q HN 0.488 nan 8.270 nan 0.000 0.447 64 Y N 0.430 120.765 120.300 0.058 0.000 2.409 64 Y HA 0.290 4.839 4.550 -0.001 0.000 0.339 64 Y C -0.145 175.774 175.900 0.032 0.000 1.033 64 Y CA -1.076 57.068 58.100 0.075 0.000 1.094 64 Y CB 1.116 39.657 38.460 0.135 0.000 1.210 64 Y HN 0.515 nan 8.280 nan 0.000 0.456 65 L N 3.371 124.714 121.223 0.201 0.000 2.455 65 L HA 0.584 4.923 4.340 -0.001 0.000 0.272 65 L C -0.330 176.625 176.870 0.142 0.000 1.174 65 L CA 0.378 55.271 54.840 0.088 0.000 0.869 65 L CB -0.269 41.789 42.059 -0.001 0.000 1.130 65 L HN 0.709 nan 8.230 nan 0.000 0.474 66 A N 6.397 129.142 122.820 -0.126 0.000 2.572 66 A HA 0.690 5.010 4.320 -0.001 0.000 0.295 66 A C -1.144 176.192 177.584 -0.415 0.000 1.072 66 A CA -0.685 51.163 52.037 -0.315 0.000 0.691 66 A CB 1.407 20.045 19.000 -0.604 0.000 1.291 66 A HN 0.770 nan 8.150 nan 0.000 0.404 67 M N 2.669 122.188 119.600 -0.134 0.000 2.181 67 M HA 0.380 4.860 4.480 -0.001 0.000 0.323 67 M C -0.696 175.786 176.300 0.303 0.000 1.004 67 M CA -0.651 54.717 55.300 0.114 0.000 0.941 67 M CB 1.093 33.860 32.600 0.278 0.000 1.579 67 M HN 0.989 nan 8.290 nan 0.000 0.427 68 D N 2.616 123.323 120.400 0.513 0.000 2.356 68 D HA 0.037 4.677 4.640 -0.001 0.000 0.258 68 D C 0.970 177.537 176.300 0.445 0.000 1.279 68 D CA 0.217 54.523 54.000 0.509 0.000 1.016 68 D CB 0.061 41.075 40.800 0.357 0.000 1.107 68 D HN 0.705 nan 8.370 nan 0.000 0.544 69 T N -4.021 110.746 114.554 0.355 0.000 3.155 69 T HA -0.049 4.300 4.350 -0.001 0.000 0.264 69 T C 0.198 175.049 174.700 0.253 0.000 1.160 69 T CA 0.575 62.888 62.100 0.354 0.000 1.075 69 T CB -0.274 68.742 68.868 0.248 0.000 0.921 69 T HN 0.374 nan 8.240 nan 0.000 0.533 70 D N 0.476 120.958 120.400 0.137 0.000 2.501 70 D HA 0.305 4.945 4.640 -0.001 0.000 0.224 70 D C 1.534 177.615 176.300 -0.364 0.000 1.202 70 D CA 0.343 54.323 54.000 -0.033 0.000 0.829 70 D CB 0.250 41.044 40.800 -0.009 0.000 1.023 70 D HN 0.502 nan 8.370 nan 0.000 0.499 71 G N 1.207 109.780 108.800 -0.378 0.000 2.184 71 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 71 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 71 G C 0.240 175.051 174.900 -0.148 0.000 0.975 71 G CA 0.038 44.841 45.100 -0.496 0.000 0.642 71 G HN 0.361 nan 8.290 nan 0.000 0.536 72 L N 0.758 121.972 121.223 -0.016 0.000 2.331 72 L HA 0.568 4.908 4.340 -0.001 0.000 0.278 72 L C 1.088 178.063 176.870 0.175 0.000 1.106 72 L CA -0.742 54.136 54.840 0.063 0.000 0.824 72 L CB 0.830 42.935 42.059 0.078 0.000 1.142 72 L HN 0.002 nan 8.230 nan 0.000 0.443 73 L N 4.030 125.327 121.223 0.123 0.000 2.375 73 L HA 0.481 4.820 4.340 -0.001 0.000 0.271 73 L C -0.461 176.506 176.870 0.162 0.000 1.107 73 L CA -0.461 54.433 54.840 0.090 0.000 0.806 73 L CB 0.862 42.946 42.059 0.042 0.000 1.146 73 L HN 0.570 nan 8.230 nan 0.000 0.447 74 Y N -0.317 120.030 120.300 0.080 0.000 2.689 74 Y HA 0.701 5.250 4.550 -0.001 0.000 0.333 74 Y C -0.295 175.652 175.900 0.079 0.000 1.208 74 Y CA -1.492 56.645 58.100 0.061 0.000 1.055 74 Y CB 1.263 39.755 38.460 0.054 0.000 1.304 74 Y HN 0.442 nan 8.280 nan 0.000 0.455 75 G N 1.158 110.105 108.800 0.246 0.000 2.428 75 G HA2 0.434 4.394 3.960 -0.001 0.000 0.320 75 G HA3 0.434 4.394 3.960 -0.001 0.000 0.320 75 G C -0.985 174.085 174.900 0.284 0.000 1.098 75 G CA -0.468 44.732 45.100 0.167 0.000 0.984 75 G HN 0.728 nan 8.290 nan 0.000 0.444 76 S N 1.775 117.636 115.700 0.268 0.000 2.554 76 S HA 0.201 4.670 4.470 -0.001 0.000 0.278 76 S C 1.165 175.922 174.600 0.261 0.000 1.242 76 S CA -0.561 57.824 58.200 0.308 0.000 1.051 76 S CB 1.520 64.897 63.200 0.294 0.000 0.986 76 S HN 0.533 nan 8.310 nan 0.000 0.502 77 Q N 1.889 121.811 119.800 0.203 0.000 2.137 77 Q HA 0.030 4.369 4.340 -0.001 0.000 0.198 77 Q C 0.806 176.943 176.000 0.228 0.000 0.960 77 Q CA 1.088 57.004 55.803 0.187 0.000 0.847 77 Q CB -0.364 28.444 28.738 0.118 0.000 0.915 77 Q HN 0.909 nan 8.270 nan 0.000 0.448 78 T N -0.231 114.413 114.554 0.150 0.000 2.943 78 T HA 0.411 4.761 4.350 -0.001 0.000 0.284 78 T C -2.485 172.157 174.700 -0.097 0.000 1.015 78 T CA -1.978 60.156 62.100 0.057 0.000 1.042 78 T CB 1.951 70.832 68.868 0.022 0.000 1.055 78 T HN -0.038 nan 8.240 nan 0.000 0.500 79 P HA 0.192 nan 4.420 nan 0.000 0.214 79 P C -0.184 177.014 177.300 -0.170 0.000 1.849 79 P CA -0.545 62.207 63.100 -0.579 0.000 1.022 79 P CB -0.285 30.746 31.700 -1.114 0.000 1.912 80 N N 1.157 119.816 118.700 -0.067 0.000 2.328 80 N HA -0.021 4.718 4.740 -0.001 0.000 0.277 80 N C 1.047 176.545 175.510 -0.019 0.000 1.286 80 N CA -0.452 52.585 53.050 -0.021 0.000 0.949 80 N CB 0.702 39.190 38.487 0.002 0.000 1.136 80 N HN 0.165 nan 8.380 nan 0.000 0.550 81 E N -0.075 120.099 120.200 -0.043 0.000 2.160 81 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 81 E C 0.999 177.493 176.600 -0.176 0.000 0.991 81 E CA 1.409 57.751 56.400 -0.097 0.000 0.810 81 E CB -0.382 29.265 29.700 -0.088 0.000 0.742 81 E HN 0.639 nan 8.360 nan 0.000 0.466 82 E N -0.283 119.837 120.200 -0.133 0.000 2.516 82 E HA -0.041 4.309 4.350 -0.001 0.000 0.199 82 E C 0.797 177.228 176.600 -0.283 0.000 1.069 82 E CA 0.313 56.611 56.400 -0.170 0.000 0.876 82 E CB 0.002 29.701 29.700 -0.001 0.000 0.843 82 E HN 0.353 nan 8.360 nan 0.000 0.530 83 C N 0.406 119.540 119.300 -0.277 0.000 2.906 83 C HA 0.259 4.719 4.460 -0.001 0.000 0.274 83 C C 0.759 175.400 174.990 -0.581 0.000 1.257 83 C CA -0.505 58.344 59.018 -0.282 0.000 1.695 83 C CB -0.585 27.142 27.740 -0.022 0.000 1.958 83 C HN 0.231 nan 8.230 nan 0.000 0.619 84 L N 0.606 121.387 121.223 -0.737 0.000 2.357 84 L HA 0.541 4.880 4.340 -0.001 0.000 0.273 84 L C -0.675 175.712 176.870 -0.805 0.000 1.080 84 L CA 0.052 54.449 54.840 -0.739 0.000 0.803 84 L CB 0.806 42.548 42.059 -0.529 0.000 1.174 84 L HN 0.089 nan 8.230 nan 0.000 0.443 85 F N 1.891 121.737 119.950 -0.174 0.000 2.588 85 F HA 0.461 4.987 4.527 -0.001 0.000 0.310 85 F C -0.445 175.349 175.800 -0.011 0.000 1.082 85 F CA -0.691 57.284 58.000 -0.042 0.000 0.929 85 F CB 1.634 40.683 39.000 0.081 0.000 1.254 85 F HN 0.101 nan 8.300 nan 0.000 0.455 86 L N 2.324 123.639 121.223 0.153 0.000 2.282 86 L HA 0.319 4.659 4.340 -0.001 0.000 0.287 86 L C 0.125 177.033 176.870 0.063 0.000 1.075 86 L CA -0.294 54.585 54.840 0.065 0.000 0.839 86 L CB 0.752 42.806 42.059 -0.008 0.000 1.219 86 L HN 0.654 nan 8.230 nan 0.000 0.434 87 E N 4.203 124.429 120.200 0.044 0.000 2.217 87 E HA 0.226 4.576 4.350 -0.001 0.000 0.279 87 E C -0.592 175.921 176.600 -0.144 0.000 1.068 87 E CA -0.482 55.812 56.400 -0.177 0.000 0.882 87 E CB 0.654 30.315 29.700 -0.064 0.000 1.039 87 E HN 0.416 nan 8.360 nan 0.000 0.418 88 R N 3.048 123.442 120.500 -0.176 0.000 2.803 88 R HA 0.429 4.769 4.340 -0.001 0.000 0.276 88 R C -1.058 175.226 176.300 -0.026 0.000 0.978 88 R CA -0.744 55.334 56.100 -0.036 0.000 0.939 88 R CB 1.375 31.715 30.300 0.067 0.000 1.179 88 R HN 0.479 nan 8.270 nan 0.000 0.472 89 L N 3.019 124.259 121.223 0.030 0.000 2.307 89 L HA 0.457 4.797 4.340 -0.001 0.000 0.282 89 L C -0.463 176.456 176.870 0.083 0.000 1.051 89 L CA -0.375 54.502 54.840 0.060 0.000 0.804 89 L CB 1.255 43.354 42.059 0.068 0.000 1.197 89 L HN 0.802 nan 8.230 nan 0.000 0.431 90 E N 2.447 122.697 120.200 0.084 0.000 2.303 90 E HA 0.349 4.699 4.350 -0.001 0.000 0.254 90 E C 0.544 177.136 176.600 -0.014 0.000 0.979 90 E CA -0.551 55.880 56.400 0.051 0.000 0.843 90 E CB 0.515 30.221 29.700 0.010 0.000 1.245 90 E HN 0.451 nan 8.360 nan 0.000 0.413 91 E N 0.201 120.365 120.200 -0.059 0.000 2.113 91 E HA -0.246 4.104 4.350 -0.001 0.000 0.210 91 E C 0.806 177.173 176.600 -0.388 0.000 1.040 91 E CA 2.224 58.539 56.400 -0.142 0.000 0.847 91 E CB -0.380 29.259 29.700 -0.102 0.000 0.755 91 E HN 0.459 nan 8.360 nan 0.000 0.459 92 N N 0.091 118.617 118.700 -0.290 0.000 2.370 92 N HA 0.017 4.756 4.740 -0.001 0.000 0.198 92 N C -0.914 174.364 175.510 -0.386 0.000 1.156 92 N CA 0.410 53.255 53.050 -0.342 0.000 0.839 92 N CB -0.175 38.337 38.487 0.042 0.000 0.989 92 N HN 0.368 nan 8.380 nan 0.000 0.468 93 H N -2.291 116.796 119.070 0.028 0.000 2.904 93 H HA -0.186 4.369 4.556 -0.001 0.000 0.333 93 H C -0.987 174.220 175.328 -0.203 0.000 1.271 93 H CA 0.380 56.390 56.048 -0.064 0.000 1.183 93 H CB -2.576 27.125 29.762 -0.101 0.000 1.519 93 H HN 0.260 nan 8.280 nan 0.000 0.441 94 Y N -0.139 120.200 120.300 0.065 0.000 2.659 94 Y HA 0.513 5.062 4.550 -0.001 0.000 0.333 94 Y C 0.603 176.541 175.900 0.064 0.000 1.064 94 Y CA -1.140 57.002 58.100 0.070 0.000 1.141 94 Y CB 1.340 39.806 38.460 0.010 0.000 1.316 94 Y HN 0.245 nan 8.280 nan 0.000 0.509 95 N N 0.303 119.191 118.700 0.313 0.000 2.362 95 N HA 0.444 5.183 4.740 -0.001 0.000 0.298 95 N C -1.231 174.367 175.510 0.148 0.000 1.048 95 N CA -0.424 52.695 53.050 0.115 0.000 0.858 95 N CB 1.861 40.417 38.487 0.115 0.000 1.218 95 N HN 0.644 nan 8.380 nan 0.000 0.488 96 T N -0.991 113.521 114.554 -0.070 0.000 2.876 96 T HA 0.598 4.947 4.350 -0.001 0.000 0.289 96 T C -1.135 173.509 174.700 -0.093 0.000 1.014 96 T CA -0.618 61.578 62.100 0.160 0.000 0.986 96 T CB 0.743 69.750 68.868 0.231 0.000 1.021 96 T HN 0.245 nan 8.240 nan 0.000 0.458 97 Y N 1.951 122.471 120.300 0.367 0.000 2.338 97 Y HA 0.580 5.130 4.550 -0.001 0.000 0.328 97 Y C -0.041 175.999 175.900 0.233 0.000 0.965 97 Y CA -1.438 56.782 58.100 0.199 0.000 1.208 97 Y CB 1.292 39.686 38.460 -0.110 0.000 1.132 97 Y HN 0.734 nan 8.280 nan 0.000 0.469 98 I N 2.747 123.400 120.570 0.138 0.000 2.359 98 I HA 0.302 4.471 4.170 -0.001 0.000 0.294 98 I C 0.280 176.462 176.117 0.109 0.000 0.987 98 I CA -0.519 60.641 61.300 -0.234 0.000 1.225 98 I CB 1.048 38.528 38.000 -0.866 0.000 1.366 98 I HN 0.652 nan 8.210 nan 0.000 0.466 99 S N 6.601 122.413 115.700 0.186 0.000 2.626 99 S HA -0.088 4.382 4.470 -0.001 0.000 0.303 99 S C 1.196 175.694 174.600 -0.170 0.000 1.256 99 S CA 0.333 58.506 58.200 -0.044 0.000 1.069 99 S CB 0.446 63.718 63.200 0.121 0.000 0.807 99 S HN 0.859 nan 8.310 nan 0.000 0.500 100 K N 4.317 124.538 120.400 -0.298 0.000 2.103 100 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 100 K C 2.141 178.589 176.600 -0.254 0.000 1.052 100 K CA 1.344 57.489 56.287 -0.236 0.000 0.945 100 K CB -0.210 32.146 32.500 -0.240 0.000 0.722 100 K HN 0.744 nan 8.250 nan 0.000 0.443 101 K N -0.121 120.069 120.400 -0.351 0.000 2.009 101 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 101 K C 1.150 177.480 176.600 -0.449 0.000 1.049 101 K CA 1.564 57.589 56.287 -0.437 0.000 0.929 101 K CB -0.030 32.094 32.500 -0.627 0.000 0.714 101 K HN 0.319 nan 8.250 nan 0.000 0.440 102 H N -0.548 118.428 119.070 -0.156 0.000 2.537 102 H HA 0.230 4.785 4.556 -0.001 0.000 0.295 102 H C 1.319 176.477 175.328 -0.284 0.000 1.054 102 H CA 0.441 56.319 56.048 -0.283 0.000 1.156 102 H CB 0.315 29.875 29.762 -0.337 0.000 1.468 102 H HN 0.314 nan 8.280 nan 0.000 0.551 103 A N 1.749 124.487 122.820 -0.137 0.000 1.940 103 A HA -0.263 4.056 4.320 -0.001 0.000 0.221 103 A C 2.369 179.863 177.584 -0.149 0.000 1.190 103 A CA 2.016 53.965 52.037 -0.146 0.000 0.647 103 A CB -0.167 18.749 19.000 -0.139 0.000 0.821 103 A HN 0.513 nan 8.150 nan 0.000 0.457 104 E N 0.549 120.658 120.200 -0.153 0.000 2.265 104 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 104 E C 1.416 177.911 176.600 -0.175 0.000 0.996 104 E CA 1.600 57.916 56.400 -0.140 0.000 0.832 104 E CB -0.374 29.253 29.700 -0.121 0.000 0.756 104 E HN 0.688 nan 8.360 nan 0.000 0.491 105 K N 0.569 120.774 120.400 -0.324 0.000 2.426 105 K HA 0.049 4.368 4.320 -0.001 0.000 0.193 105 K C 0.301 176.805 176.600 -0.160 0.000 1.028 105 K CA 0.248 56.255 56.287 -0.466 0.000 1.047 105 K CB -0.111 31.556 32.500 -1.389 0.000 0.821 105 K HN 0.132 nan 8.250 nan 0.000 0.513 106 N N 0.408 119.085 118.700 -0.038 0.000 2.746 106 N HA -0.132 4.607 4.740 -0.001 0.000 0.250 106 N C -1.756 174.057 175.510 0.506 0.000 1.055 106 N CA 0.082 53.236 53.050 0.173 0.000 0.699 106 N CB -0.400 38.224 38.487 0.228 0.000 0.919 106 N HN 0.160 nan 8.380 nan 0.000 0.548 107 W N 1.370 122.701 121.300 0.053 0.000 2.294 107 W HA 0.473 5.133 4.660 0.000 0.000 0.314 107 W C 0.140 176.716 176.519 0.096 0.000 1.044 107 W CA -0.392 57.045 57.345 0.154 0.000 1.284 107 W CB -0.192 29.347 29.460 0.131 0.000 1.231 107 W HN 0.022 nan 8.180 nan 0.000 0.419 108 F N 0.933 121.086 119.950 0.338 0.000 2.461 108 F HA 0.543 5.070 4.527 -0.001 0.000 0.337 108 F C 0.436 176.382 175.800 0.243 0.000 1.079 108 F CA -1.329 56.847 58.000 0.293 0.000 1.032 108 F CB 0.334 39.472 39.000 0.231 0.000 1.327 108 F HN -0.310 nan 8.300 nan 0.000 0.491 109 V N 0.949 121.128 119.914 0.442 0.000 2.406 109 V HA 0.703 4.822 4.120 -0.001 0.000 0.272 109 V C 0.243 176.581 176.094 0.406 0.000 1.043 109 V CA -0.142 62.290 62.300 0.219 0.000 0.915 109 V CB 0.495 32.224 31.823 -0.158 0.000 0.988 109 V HN 0.847 nan 8.190 nan 0.000 0.466 110 G N 4.359 113.338 108.800 0.298 0.000 2.692 110 G HA2 0.715 4.675 3.960 -0.001 0.000 0.291 110 G HA3 0.715 4.675 3.960 -0.001 0.000 0.291 110 G C -1.803 173.189 174.900 0.154 0.000 1.423 110 G CA -0.699 44.556 45.100 0.258 0.000 0.843 110 G HN 0.556 nan 8.290 nan 0.000 0.486 111 L N 0.667 121.919 121.223 0.048 0.000 2.362 111 L HA 0.503 4.842 4.340 -0.001 0.000 0.271 111 L C 0.300 177.132 176.870 -0.064 0.000 1.002 111 L CA -0.973 53.865 54.840 -0.004 0.000 0.818 111 L CB 2.464 44.524 42.059 0.001 0.000 1.298 111 L HN 0.414 nan 8.230 nan 0.000 0.420 112 K N 1.180 121.542 120.400 -0.063 0.000 2.120 112 K HA 0.151 4.470 4.320 -0.001 0.000 0.245 112 K C 0.703 177.271 176.600 -0.053 0.000 1.024 112 K CA -0.470 55.781 56.287 -0.061 0.000 0.906 112 K CB 1.060 33.529 32.500 -0.052 0.000 1.051 112 K HN 0.430 nan 8.250 nan 0.000 0.491 113 K N 1.442 121.819 120.400 -0.037 0.000 2.074 113 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 113 K C 1.304 177.946 176.600 0.071 0.000 1.048 113 K CA 1.923 58.209 56.287 -0.001 0.000 0.926 113 K CB -0.079 32.408 32.500 -0.020 0.000 0.713 113 K HN 0.599 nan 8.250 nan 0.000 0.444 114 N N -0.356 118.356 118.700 0.021 0.000 2.501 114 N HA -0.038 4.701 4.740 -0.001 0.000 0.195 114 N C 0.842 176.292 175.510 -0.098 0.000 1.213 114 N CA 1.117 54.182 53.050 0.026 0.000 0.864 114 N CB 0.377 38.858 38.487 -0.009 0.000 0.999 114 N HN 0.398 nan 8.380 nan 0.000 0.454 115 G N -0.555 108.072 108.800 -0.287 0.000 2.184 115 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.264 115 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.264 115 G C -0.163 174.542 174.900 -0.325 0.000 0.975 115 G CA 0.408 45.068 45.100 -0.734 0.000 0.642 115 G HN 0.469 nan 8.290 nan 0.000 0.536 116 S N -0.155 115.445 115.700 -0.168 0.000 2.537 116 S HA 0.452 4.921 4.470 -0.001 0.000 0.275 116 S C 0.960 175.521 174.600 -0.066 0.000 1.272 116 S CA 0.044 58.187 58.200 -0.095 0.000 1.050 116 S CB 1.434 64.597 63.200 -0.061 0.000 0.961 116 S HN 1.295 nan 8.310 nan 0.000 0.496 117 C N 4.693 123.971 119.300 -0.037 0.000 2.465 117 C HA 0.119 4.578 4.460 -0.001 0.000 0.402 117 C C 0.560 175.542 174.990 -0.012 0.000 1.448 117 C CA -0.128 58.885 59.018 -0.007 0.000 1.589 117 C CB -1.163 26.581 27.740 0.007 0.000 2.535 117 C HN 0.867 nan 8.230 nan 0.000 0.600 118 K N 5.397 125.797 120.400 0.001 0.000 2.253 118 K HA 0.310 4.630 4.320 -0.001 0.000 0.277 118 K C 0.498 177.084 176.600 -0.022 0.000 1.053 118 K CA -0.324 55.956 56.287 -0.013 0.000 0.892 118 K CB 0.398 32.893 32.500 -0.009 0.000 1.102 118 K HN 0.858 nan 8.250 nan 0.000 0.469 119 R N 2.204 122.669 120.500 -0.058 0.000 2.538 119 R HA -0.119 4.220 4.340 -0.001 0.000 0.273 119 R C 1.327 177.511 176.300 -0.193 0.000 0.967 119 R CA 0.690 56.715 56.100 -0.124 0.000 1.101 119 R CB 0.324 30.539 30.300 -0.141 0.000 0.908 119 R HN 1.024 nan 8.270 nan 0.000 0.411 120 G N 4.501 113.098 108.800 -0.339 0.000 2.476 120 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 120 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 120 G C -0.873 173.542 174.900 -0.809 0.000 1.164 120 G CA 0.426 45.206 45.100 -0.534 0.000 0.768 120 G HN 0.547 nan 8.290 nan 0.000 0.560 121 P HA 0.066 nan 4.420 nan 0.000 0.245 121 P C 1.105 178.377 177.300 -0.048 0.000 1.212 121 P CA 0.412 63.295 63.100 -0.362 0.000 0.774 121 P CB 0.329 31.911 31.700 -0.197 0.000 0.999 122 R N 0.061 120.508 120.500 -0.090 0.000 2.362 122 R HA 0.146 4.486 4.340 -0.001 0.000 0.227 122 R C 1.137 177.464 176.300 0.045 0.000 0.905 122 R CA 0.493 56.586 56.100 -0.012 0.000 1.067 122 R CB -0.379 29.895 30.300 -0.042 0.000 1.078 122 R HN 0.292 nan 8.270 nan 0.000 0.516 123 T N -1.957 112.656 114.554 0.098 0.000 2.927 123 T HA 0.445 4.795 4.350 -0.001 0.000 0.281 123 T C -0.182 174.711 174.700 0.321 0.000 0.998 123 T CA -0.436 61.762 62.100 0.163 0.000 1.019 123 T CB 2.441 71.443 68.868 0.224 0.000 1.061 123 T HN 0.164 nan 8.240 nan 0.000 0.518 124 H N -0.383 118.726 119.070 0.065 0.000 3.037 124 H HA 0.164 4.720 4.556 -0.001 0.000 0.336 124 H C -1.779 173.467 175.328 -0.137 0.000 1.323 124 H CA -0.741 55.377 56.048 0.117 0.000 1.159 124 H CB 1.601 31.432 29.762 0.115 0.000 1.882 124 H HN 0.814 nan 8.280 nan 0.000 0.535 125 Y N 2.055 122.038 120.300 -0.528 0.000 2.721 125 Y HA 0.224 4.774 4.550 -0.000 0.000 0.329 125 Y C 1.161 176.941 175.900 -0.200 0.000 1.211 125 Y CA 2.362 60.197 58.100 -0.442 0.000 1.512 125 Y CB -0.053 38.278 38.460 -0.216 0.000 1.249 125 Y HN 0.926 nan 8.280 nan 0.000 0.549 126 G N 3.569 111.940 108.800 -0.715 0.000 2.376 126 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.208 126 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.208 126 G C 0.231 174.937 174.900 -0.323 0.000 1.032 126 G CA -0.019 44.781 45.100 -0.499 0.000 0.641 126 G HN 0.662 nan 8.290 nan 0.000 0.503 127 Q N 0.896 120.541 119.800 -0.257 0.000 2.349 127 Q HA 0.298 4.638 4.340 -0.001 0.000 0.287 127 Q C 1.459 177.296 176.000 -0.271 0.000 1.044 127 Q CA 0.617 56.294 55.803 -0.209 0.000 0.918 127 Q CB 0.776 29.417 28.738 -0.163 0.000 1.242 127 Q HN 0.440 nan 8.270 nan 0.000 0.405 128 K N 2.188 122.442 120.400 -0.244 0.000 2.366 128 K HA -0.064 4.256 4.320 -0.001 0.000 0.198 128 K C 1.221 177.616 176.600 -0.342 0.000 1.044 128 K CA 0.967 57.072 56.287 -0.303 0.000 0.973 128 K CB 0.092 32.438 32.500 -0.258 0.000 0.767 128 K HN 0.687 nan 8.250 nan 0.000 0.475 129 A N 1.593 124.251 122.820 -0.269 0.000 2.168 129 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 129 A C 1.836 179.243 177.584 -0.295 0.000 1.152 129 A CA 0.819 52.700 52.037 -0.260 0.000 0.716 129 A CB -0.557 18.352 19.000 -0.152 0.000 0.794 129 A HN 0.550 nan 8.150 nan 0.000 0.465 130 I N -3.149 117.247 120.570 -0.290 0.000 3.883 130 I HA 0.301 4.470 4.170 -0.001 0.000 0.326 130 I C -0.316 175.678 176.117 -0.205 0.000 1.283 130 I CA -0.261 60.932 61.300 -0.178 0.000 1.161 130 I CB -0.075 37.748 38.000 -0.295 0.000 1.012 130 I HN -0.026 nan 8.210 nan 0.000 0.421 131 L N 2.029 122.972 121.223 -0.466 0.000 2.281 131 L HA 0.438 4.777 4.340 -0.001 0.000 0.285 131 L C -0.979 175.511 176.870 -0.633 0.000 1.074 131 L CA -0.067 54.487 54.840 -0.478 0.000 0.817 131 L CB 0.216 41.780 42.059 -0.825 0.000 1.168 131 L HN 0.004 nan 8.230 nan 0.000 0.434 132 F N 3.746 123.782 119.950 0.144 0.000 2.532 132 F HA 0.566 5.093 4.527 -0.001 0.000 0.321 132 F C -0.329 175.733 175.800 0.436 0.000 1.089 132 F CA -0.773 57.376 58.000 0.249 0.000 0.926 132 F CB 2.109 41.286 39.000 0.295 0.000 1.168 132 F HN 0.203 nan 8.300 nan 0.000 0.459 133 L N 5.636 127.211 121.223 0.588 0.000 2.372 133 L HA 0.644 4.983 4.340 -0.001 0.000 0.273 133 L C -2.812 174.300 176.870 0.402 0.000 0.989 133 L CA -2.247 52.867 54.840 0.457 0.000 0.841 133 L CB 1.440 43.788 42.059 0.482 0.000 1.225 133 L HN 0.197 nan 8.230 nan 0.000 0.414 134 P HA 0.231 nan 4.420 nan 0.000 0.271 134 P C -1.185 176.218 177.300 0.172 0.000 1.226 134 P CA -0.115 63.117 63.100 0.220 0.000 0.765 134 P CB 0.661 32.466 31.700 0.176 0.000 0.835 135 L N 6.397 127.712 121.223 0.153 0.000 2.333 135 L HA 0.570 4.909 4.340 -0.001 0.000 0.269 135 L C -2.330 174.560 176.870 0.032 0.000 1.010 135 L CA -2.912 51.984 54.840 0.093 0.000 0.818 135 L CB 1.164 43.285 42.059 0.104 0.000 1.306 135 L HN 0.157 nan 8.230 nan 0.000 0.430 136 P HA 0.166 nan 4.420 nan 0.000 0.276 136 P C -0.270 177.004 177.300 -0.043 0.000 1.235 136 P CA -0.116 62.977 63.100 -0.012 0.000 0.772 136 P CB 1.032 32.727 31.700 -0.008 0.000 0.871 137 V N 3.643 123.526 119.914 -0.051 0.000 3.214 137 V HA 0.483 4.602 4.120 -0.001 0.000 0.306 137 V C 0.114 176.171 176.094 -0.062 0.000 1.078 137 V CA 0.965 63.219 62.300 -0.077 0.000 1.077 137 V CB 1.004 32.781 31.823 -0.076 0.000 1.121 137 V HN 1.098 nan 8.190 nan 0.000 0.468 138 S N 0.000 115.658 115.700 -0.070 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 138 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 138 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517