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 2gy9_1_G DATA FIRST_RESID 19 DATA SEQUENCE SELLAKFVNI LMVDGKKSTA ESIVYSALET LAQRSGKSEL EAFEVALENV DATA SEQUENCE RPTVEVKSRR VGGSTYQVPV EVRPVRRNAL AMRWIVEAAR KRGDKSMALR DATA SEQUENCE LANELSDAAE NKGTAVKKRE DVHRMAEANK AFAHYRW 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.636 174.600 0.059 0.000 1.055 19 S CA 0.000 58.233 58.200 0.056 0.000 1.107 19 S CB 0.000 63.243 63.200 0.071 0.000 0.593 20 E N 2.873 123.106 120.200 0.055 0.000 2.274 20 E HA -0.042 4.308 4.350 0.000 0.000 0.194 20 E C 1.659 178.306 176.600 0.078 0.000 0.996 20 E CA 0.392 56.825 56.400 0.054 0.000 0.840 20 E CB 0.067 29.790 29.700 0.039 0.000 0.772 20 E HN 0.507 nan 8.360 nan 0.000 0.491 21 L N 0.710 121.995 121.223 0.102 0.000 2.017 21 L HA -0.169 4.171 4.340 0.000 0.000 0.208 21 L C 1.968 178.984 176.870 0.243 0.000 1.073 21 L CA 1.563 56.496 54.840 0.156 0.000 0.745 21 L CB -0.495 41.663 42.059 0.165 0.000 0.894 21 L HN 0.188 nan 8.230 nan 0.000 0.432 22 L N 0.045 121.381 121.223 0.189 0.000 2.141 22 L HA -0.066 4.275 4.340 0.000 0.000 0.209 22 L C 2.771 179.683 176.870 0.069 0.000 1.094 22 L CA 1.629 56.505 54.840 0.060 0.000 0.763 22 L CB -1.312 40.662 42.059 -0.141 0.000 0.908 22 L HN 0.239 nan 8.230 nan 0.000 0.437 23 A N -0.740 122.120 122.820 0.066 0.000 2.015 23 A HA -0.165 4.155 4.320 0.000 0.000 0.219 23 A C 2.315 179.936 177.584 0.061 0.000 1.163 23 A CA 1.378 53.445 52.037 0.049 0.000 0.646 23 A CB -0.321 18.706 19.000 0.045 0.000 0.806 23 A HN 0.399 nan 8.150 nan 0.000 0.448 24 K N -1.928 118.532 120.400 0.101 0.000 2.186 24 K HA 0.089 4.409 4.320 0.000 0.000 0.202 24 K C 1.559 178.241 176.600 0.137 0.000 1.052 24 K CA 0.900 57.244 56.287 0.096 0.000 0.965 24 K CB -0.158 32.399 32.500 0.096 0.000 0.746 24 K HN 0.434 nan 8.250 nan 0.000 0.457 25 F N 1.034 121.013 119.950 0.048 0.000 2.325 25 F HA -0.079 4.449 4.527 0.000 0.000 0.299 25 F C 1.830 177.633 175.800 0.007 0.000 1.090 25 F CA 0.509 58.548 58.000 0.066 0.000 1.392 25 F CB 0.039 39.162 39.000 0.204 0.000 1.053 25 F HN -0.245 nan 8.300 nan 0.000 0.521 26 V N 0.413 120.313 119.914 -0.024 0.000 3.041 26 V HA -0.148 3.972 4.120 0.000 0.000 0.260 26 V C 1.816 177.834 176.094 -0.125 0.000 1.105 26 V CA 1.685 63.912 62.300 -0.123 0.000 1.125 26 V CB -0.570 31.207 31.823 -0.076 0.000 0.730 26 V HN 0.325 nan 8.190 nan 0.000 0.479 27 N N 0.968 119.615 118.700 -0.090 0.000 2.250 27 N HA -0.014 4.726 4.740 0.000 0.000 0.181 27 N C 1.827 177.275 175.510 -0.103 0.000 1.017 27 N CA 1.869 54.875 53.050 -0.073 0.000 0.866 27 N CB -0.234 38.232 38.487 -0.036 0.000 0.985 27 N HN 0.740 nan 8.380 nan 0.000 0.429 28 I N -1.366 119.115 120.570 -0.149 0.000 2.756 28 I HA -0.043 4.127 4.170 0.000 0.000 0.262 28 I C 1.638 177.643 176.117 -0.187 0.000 1.225 28 I CA 0.954 62.160 61.300 -0.157 0.000 1.472 28 I CB -0.103 37.792 38.000 -0.176 0.000 1.094 28 I HN -0.090 nan 8.210 nan 0.000 0.454 29 L N 0.571 121.652 121.223 -0.238 0.000 2.607 29 L HA 0.353 4.693 4.340 0.000 0.000 0.228 29 L C 0.852 177.650 176.870 -0.120 0.000 1.123 29 L CA 0.383 55.102 54.840 -0.201 0.000 0.890 29 L CB 0.052 41.951 42.059 -0.267 0.000 1.103 29 L HN 0.272 nan 8.230 nan 0.000 0.468 30 M N 1.311 120.850 119.600 -0.101 0.000 2.497 30 M HA 0.273 4.753 4.480 0.000 0.000 0.336 30 M C -1.353 174.918 176.300 -0.049 0.000 1.378 30 M CA -0.215 55.047 55.300 -0.064 0.000 1.375 30 M CB 0.183 32.751 32.600 -0.053 0.000 1.337 30 M HN -0.142 nan 8.290 nan 0.000 0.461 31 V N 6.015 125.905 119.914 -0.041 0.000 2.370 31 V HA 0.278 4.398 4.120 0.000 0.000 0.279 31 V C 0.211 176.292 176.094 -0.022 0.000 1.029 31 V CA -0.187 62.095 62.300 -0.030 0.000 0.870 31 V CB 1.232 33.039 31.823 -0.028 0.000 0.984 31 V HN 0.938 nan 8.190 nan 0.000 0.451 32 D N 3.878 124.267 120.400 -0.018 0.000 3.103 32 D HA -0.166 4.474 4.640 0.000 0.000 0.211 32 D C 1.156 177.448 176.300 -0.013 0.000 1.100 32 D CA 1.256 55.248 54.000 -0.014 0.000 0.961 32 D CB -1.201 39.592 40.800 -0.011 0.000 1.093 32 D HN 1.383 nan 8.370 nan 0.000 0.427 33 G N 1.047 109.838 108.800 -0.016 0.000 2.147 33 G HA2 -0.351 3.609 3.960 0.000 0.000 0.244 33 G HA3 -0.351 3.609 3.960 0.000 0.000 0.244 33 G C 0.213 175.106 174.900 -0.012 0.000 1.005 33 G CA 0.716 45.808 45.100 -0.014 0.000 0.713 33 G HN 0.596 nan 8.290 nan 0.000 0.515 34 K N 0.146 120.537 120.400 -0.015 0.000 2.265 34 K HA 0.513 4.833 4.320 0.000 0.000 0.242 34 K C 1.022 177.614 176.600 -0.014 0.000 1.137 34 K CA -0.337 55.943 56.287 -0.012 0.000 1.082 34 K CB 1.103 33.596 32.500 -0.011 0.000 1.731 34 K HN 0.196 nan 8.250 nan 0.000 0.392 35 K N 1.009 121.404 120.400 -0.010 0.000 2.167 35 K HA -0.100 4.220 4.320 0.000 0.000 0.203 35 K C 1.906 178.509 176.600 0.005 0.000 1.052 35 K CA 0.884 57.167 56.287 -0.008 0.000 0.956 35 K CB 0.133 32.631 32.500 -0.004 0.000 0.735 35 K HN 0.475 nan 8.250 nan 0.000 0.451 36 S N -0.198 115.507 115.700 0.009 0.000 2.368 36 S HA -0.121 4.349 4.470 0.000 0.000 0.225 36 S C 1.639 176.252 174.600 0.021 0.000 1.030 36 S CA 2.015 60.226 58.200 0.018 0.000 0.999 36 S CB -0.274 62.933 63.200 0.012 0.000 0.844 36 S HN 0.426 nan 8.310 nan 0.000 0.459 37 T N 1.592 116.151 114.554 0.009 0.000 2.942 37 T HA 0.240 4.590 4.350 0.000 0.000 0.265 37 T C 2.055 176.756 174.700 0.003 0.000 1.062 37 T CA 0.890 62.995 62.100 0.008 0.000 1.139 37 T CB -0.471 68.397 68.868 0.001 0.000 0.883 37 T HN 0.483 nan 8.240 nan 0.000 0.468 38 A N 2.648 125.462 122.820 -0.010 0.000 1.858 38 A HA -0.181 4.139 4.320 0.000 0.000 0.216 38 A C 2.209 179.774 177.584 -0.032 0.000 1.190 38 A CA 1.840 53.857 52.037 -0.033 0.000 0.617 38 A CB -0.619 18.351 19.000 -0.051 0.000 0.827 38 A HN 0.740 nan 8.150 nan 0.000 0.443 39 E N -0.328 119.871 120.200 -0.001 0.000 2.338 39 E HA -0.091 4.260 4.350 0.000 0.000 0.197 39 E C 1.770 178.437 176.600 0.112 0.000 1.007 39 E CA 1.257 57.674 56.400 0.028 0.000 0.849 39 E CB -0.308 29.472 29.700 0.134 0.000 0.774 39 E HN 0.450 nan 8.360 nan 0.000 0.506 40 S N 0.618 116.366 115.700 0.080 0.000 2.387 40 S HA -0.048 4.422 4.470 0.000 0.000 0.226 40 S C 1.766 176.405 174.600 0.065 0.000 1.026 40 S CA 0.796 59.048 58.200 0.086 0.000 0.972 40 S CB -0.069 63.160 63.200 0.049 0.000 0.814 40 S HN 0.166 nan 8.310 nan 0.000 0.477 41 I N 1.053 121.638 120.570 0.026 0.000 2.500 41 I HA -0.036 4.134 4.170 0.000 0.000 0.252 41 I C 2.085 178.204 176.117 0.003 0.000 1.142 41 I CA 0.575 61.884 61.300 0.015 0.000 1.451 41 I CB -0.622 37.378 38.000 0.000 0.000 1.093 41 I HN 0.076 nan 8.210 nan 0.000 0.430 42 V N -0.385 119.501 119.914 -0.047 0.000 2.229 42 V HA -0.301 3.819 4.120 0.000 0.000 0.243 42 V C 2.231 178.237 176.094 -0.147 0.000 1.042 42 V CA 1.881 64.102 62.300 -0.131 0.000 1.000 42 V CB -0.947 30.701 31.823 -0.292 0.000 0.637 42 V HN 0.274 nan 8.190 nan 0.000 0.446 43 Y N 0.684 120.969 120.300 -0.024 0.000 2.403 43 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 43 Y C 2.732 178.621 175.900 -0.018 0.000 1.143 43 Y CA 1.274 59.354 58.100 -0.033 0.000 1.257 43 Y CB -0.592 37.849 38.460 -0.030 0.000 0.984 43 Y HN 0.175 nan 8.280 nan 0.000 0.550 44 S N -0.871 114.903 115.700 0.122 0.000 2.470 44 S HA 0.009 4.479 4.470 0.000 0.000 0.225 44 S C 2.217 176.850 174.600 0.054 0.000 1.006 44 S CA 0.630 58.877 58.200 0.077 0.000 0.934 44 S CB -0.184 63.051 63.200 0.058 0.000 0.778 44 S HN 0.489 nan 8.310 nan 0.000 0.517 45 A N 1.149 123.995 122.820 0.042 0.000 1.903 45 A HA 0.151 4.471 4.320 0.000 0.000 0.213 45 A C 1.802 179.407 177.584 0.034 0.000 1.185 45 A CA 0.816 52.876 52.037 0.037 0.000 0.628 45 A CB -0.434 18.591 19.000 0.042 0.000 0.830 45 A HN 0.374 nan 8.150 nan 0.000 0.446 46 L N -0.102 121.135 121.223 0.022 0.000 2.201 46 L HA -0.071 4.269 4.340 0.000 0.000 0.212 46 L C 2.283 179.179 176.870 0.043 0.000 1.105 46 L CA 1.913 56.767 54.840 0.022 0.000 0.775 46 L CB -0.610 41.453 42.059 0.008 0.000 0.913 46 L HN 0.502 nan 8.230 nan 0.000 0.440 47 E N -0.777 119.455 120.200 0.053 0.000 2.046 47 E HA -0.181 4.169 4.350 0.000 0.000 0.190 47 E C 2.286 178.906 176.600 0.033 0.000 0.982 47 E CA 1.672 58.098 56.400 0.044 0.000 0.800 47 E CB -0.305 29.423 29.700 0.046 0.000 0.756 47 E HN 0.233 nan 8.360 nan 0.000 0.449 48 T N -0.525 114.050 114.554 0.034 0.000 3.035 48 T HA -0.041 4.309 4.350 0.000 0.000 0.268 48 T C 1.596 176.313 174.700 0.029 0.000 1.109 48 T CA 0.892 63.009 62.100 0.029 0.000 1.119 48 T CB -0.262 68.624 68.868 0.029 0.000 0.900 48 T HN 0.152 nan 8.240 nan 0.000 0.503 49 L N 1.035 122.278 121.223 0.033 0.000 2.156 49 L HA 0.384 4.724 4.340 0.000 0.000 0.208 49 L C 2.468 179.355 176.870 0.030 0.000 1.095 49 L CA 1.778 56.638 54.840 0.034 0.000 0.770 49 L CB -0.845 41.238 42.059 0.040 0.000 0.914 49 L HN 0.243 nan 8.230 nan 0.000 0.439 50 A N -1.422 121.415 122.820 0.028 0.000 2.123 50 A HA -0.119 4.201 4.320 0.000 0.000 0.214 50 A C 2.232 179.828 177.584 0.020 0.000 1.152 50 A CA 1.039 53.090 52.037 0.024 0.000 0.728 50 A CB -0.434 18.581 19.000 0.024 0.000 0.814 50 A HN 0.614 nan 8.150 nan 0.000 0.464 51 Q N -0.901 118.912 119.800 0.020 0.000 2.269 51 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 51 Q C 2.170 178.180 176.000 0.016 0.000 0.946 51 Q CA 0.534 56.347 55.803 0.017 0.000 0.877 51 Q CB 0.017 28.765 28.738 0.017 0.000 0.963 51 Q HN 0.502 nan 8.270 nan 0.000 0.472 52 R N -0.367 120.144 120.500 0.019 0.000 2.156 52 R HA 0.173 4.513 4.340 0.000 0.000 0.207 52 R C -0.344 175.966 176.300 0.017 0.000 1.040 52 R CA 0.491 56.601 56.100 0.018 0.000 1.013 52 R CB 0.601 30.913 30.300 0.020 0.000 0.931 52 R HN 0.005 nan 8.270 nan 0.000 0.465 53 S N -1.005 114.706 115.700 0.018 0.000 2.532 53 S HA 0.444 4.915 4.470 0.000 0.000 0.299 53 S C -0.227 174.383 174.600 0.017 0.000 1.105 53 S CA -0.628 57.582 58.200 0.017 0.000 1.018 53 S CB 1.947 65.159 63.200 0.019 0.000 1.021 53 S HN 0.311 nan 8.310 nan 0.000 0.483 54 G N 3.108 111.916 108.800 0.014 0.000 3.197 54 G HA2 0.305 4.265 3.960 0.000 0.000 0.257 54 G HA3 0.305 4.265 3.960 0.000 0.000 0.257 54 G C -0.141 174.767 174.900 0.014 0.000 0.835 54 G CA -0.041 45.067 45.100 0.013 0.000 2.001 54 G HN 0.268 nan 8.290 nan 0.000 0.625 55 K N -0.108 120.302 120.400 0.017 0.000 2.532 55 K HA 0.336 4.656 4.320 0.000 0.000 0.265 55 K C -0.572 176.042 176.600 0.023 0.000 0.948 55 K CA -0.800 55.498 56.287 0.019 0.000 0.842 55 K CB 1.817 34.328 32.500 0.019 0.000 1.392 55 K HN 0.106 nan 8.250 nan 0.000 0.436 56 S N 1.929 117.644 115.700 0.024 0.000 2.537 56 S HA -0.036 4.434 4.470 0.000 0.000 0.286 56 S C 1.397 176.020 174.600 0.038 0.000 1.299 56 S CA -0.013 58.204 58.200 0.029 0.000 1.067 56 S CB 0.439 63.655 63.200 0.027 0.000 0.864 56 S HN 0.530 nan 8.310 nan 0.000 0.494 57 E N 5.038 125.261 120.200 0.038 0.000 2.130 57 E HA -0.219 4.131 4.350 0.000 0.000 0.196 57 E C 1.810 178.448 176.600 0.064 0.000 0.998 57 E CA 1.162 57.588 56.400 0.043 0.000 0.806 57 E CB -0.660 29.058 29.700 0.031 0.000 0.738 57 E HN 0.615 nan 8.360 nan 0.000 0.459 58 L N 1.367 122.626 121.223 0.060 0.000 2.005 58 L HA -0.116 4.224 4.340 0.000 0.000 0.207 58 L C 2.164 179.110 176.870 0.127 0.000 1.072 58 L CA 2.028 56.924 54.840 0.092 0.000 0.744 58 L CB -0.592 41.507 42.059 0.066 0.000 0.895 58 L HN -0.109 nan 8.230 nan 0.000 0.433 59 E N 0.121 120.366 120.200 0.075 0.000 2.085 59 E HA -0.141 4.209 4.350 0.000 0.000 0.194 59 E C 2.188 178.817 176.600 0.049 0.000 0.994 59 E CA 1.490 57.922 56.400 0.052 0.000 0.801 59 E CB -0.676 29.043 29.700 0.032 0.000 0.743 59 E HN 0.590 nan 8.360 nan 0.000 0.453 60 A N -0.328 122.529 122.820 0.062 0.000 2.121 60 A HA -0.109 4.211 4.320 0.000 0.000 0.218 60 A C 1.934 179.560 177.584 0.071 0.000 1.154 60 A CA 0.819 52.887 52.037 0.051 0.000 0.679 60 A CB -0.562 18.469 19.000 0.053 0.000 0.795 60 A HN 0.298 nan 8.150 nan 0.000 0.458 61 F N 0.810 120.719 119.950 -0.068 0.000 2.118 61 F HA -0.019 4.508 4.527 0.000 0.000 0.293 61 F C 2.164 177.887 175.800 -0.128 0.000 1.102 61 F CA 1.639 59.568 58.000 -0.119 0.000 1.247 61 F CB -0.168 38.756 39.000 -0.127 0.000 1.017 61 F HN 0.180 nan 8.300 nan 0.000 0.475 62 E N 0.282 120.376 120.200 -0.176 0.000 2.058 62 E HA -0.215 4.135 4.350 0.000 0.000 0.194 62 E C 2.507 178.963 176.600 -0.240 0.000 0.997 62 E CA 1.538 57.780 56.400 -0.264 0.000 0.801 62 E CB -1.375 28.275 29.700 -0.083 0.000 0.746 62 E HN 0.385 nan 8.360 nan 0.000 0.450 63 V N 1.315 121.146 119.914 -0.139 0.000 2.469 63 V HA -0.243 3.877 4.120 0.000 0.000 0.251 63 V C 2.160 178.175 176.094 -0.132 0.000 1.064 63 V CA 2.082 64.318 62.300 -0.106 0.000 1.066 63 V CB -0.511 31.278 31.823 -0.057 0.000 0.667 63 V HN 0.281 nan 8.190 nan 0.000 0.461 64 A N -0.491 122.218 122.820 -0.185 0.000 1.969 64 A HA -0.041 4.279 4.320 0.000 0.000 0.218 64 A C 2.042 179.497 177.584 -0.214 0.000 1.169 64 A CA 1.648 53.577 52.037 -0.181 0.000 0.635 64 A CB -0.353 18.528 19.000 -0.199 0.000 0.810 64 A HN 0.496 nan 8.150 nan 0.000 0.445 65 L N -0.491 120.536 121.223 -0.326 0.000 2.307 65 L HA 0.016 4.356 4.340 0.000 0.000 0.211 65 L C 2.200 178.968 176.870 -0.170 0.000 1.099 65 L CA 1.006 55.676 54.840 -0.284 0.000 0.816 65 L CB -1.259 40.547 42.059 -0.420 0.000 0.952 65 L HN 0.391 nan 8.230 nan 0.000 0.455 66 E N 0.337 120.446 120.200 -0.153 0.000 2.106 66 E HA -0.128 4.222 4.350 0.000 0.000 0.192 66 E C 1.681 178.243 176.600 -0.063 0.000 0.984 66 E CA 0.623 56.964 56.400 -0.099 0.000 0.806 66 E CB -0.068 29.579 29.700 -0.088 0.000 0.750 66 E HN 0.508 nan 8.360 nan 0.000 0.458 67 N N 0.616 119.283 118.700 -0.054 0.000 2.453 67 N HA -0.071 4.669 4.740 0.000 0.000 0.183 67 N C 0.489 176.005 175.510 0.009 0.000 1.041 67 N CA 0.395 53.431 53.050 -0.023 0.000 0.900 67 N CB 0.432 38.907 38.487 -0.020 0.000 0.961 67 N HN -0.039 nan 8.380 nan 0.000 0.443 68 V N 2.390 122.316 119.914 0.019 0.000 2.154 68 V HA 0.302 4.422 4.120 0.000 0.000 0.265 68 V C -0.014 176.132 176.094 0.087 0.000 1.293 68 V CA -0.219 62.143 62.300 0.104 0.000 1.205 68 V CB -0.556 31.363 31.823 0.160 0.000 1.306 68 V HN 0.079 nan 8.190 nan 0.000 0.479 69 R N 3.344 123.882 120.500 0.063 0.000 2.508 69 R HA 0.460 4.800 4.340 0.000 0.000 0.283 69 R C -2.863 173.453 176.300 0.026 0.000 1.120 69 R CA -1.128 54.982 56.100 0.016 0.000 0.958 69 R CB 2.827 33.102 30.300 -0.041 0.000 1.215 69 R HN 0.341 nan 8.270 nan 0.000 0.427 70 P HA 0.172 nan 4.420 nan 0.000 0.279 70 P C 0.093 177.381 177.300 -0.019 0.000 1.252 70 P CA -0.344 62.773 63.100 0.029 0.000 0.811 70 P CB 1.609 33.359 31.700 0.084 0.000 1.035 71 T N -2.085 112.447 114.554 -0.037 0.000 3.071 71 T HA 0.159 4.510 4.350 0.000 0.000 0.239 71 T C 0.641 175.319 174.700 -0.037 0.000 0.997 71 T CA 0.165 62.238 62.100 -0.045 0.000 1.134 71 T CB -0.291 68.542 68.868 -0.059 0.000 0.928 71 T HN 0.183 nan 8.240 nan 0.000 0.453 72 V N 1.986 121.884 119.914 -0.026 0.000 2.487 72 V HA 0.577 4.697 4.120 0.000 0.000 0.298 72 V C -0.734 175.359 176.094 -0.001 0.000 1.028 72 V CA -1.028 61.264 62.300 -0.014 0.000 0.860 72 V CB 1.637 33.466 31.823 0.010 0.000 0.991 72 V HN 0.527 nan 8.190 nan 0.000 0.427 73 E N 3.415 123.603 120.200 -0.021 0.000 2.183 73 E HA 0.614 4.964 4.350 0.000 0.000 0.271 73 E C -1.466 175.125 176.600 -0.015 0.000 0.919 73 E CA -0.598 55.795 56.400 -0.012 0.000 0.781 73 E CB 2.167 31.848 29.700 -0.032 0.000 1.140 73 E HN 0.481 nan 8.360 nan 0.000 0.402 74 V N 5.157 125.079 119.914 0.014 0.000 2.432 74 V HA 0.291 4.412 4.120 0.000 0.000 0.275 74 V C 0.189 176.290 176.094 0.011 0.000 1.043 74 V CA -0.551 61.764 62.300 0.025 0.000 0.925 74 V CB 1.115 32.967 31.823 0.048 0.000 0.985 74 V HN 0.582 nan 8.190 nan 0.000 0.466 75 K N 2.112 122.521 120.400 0.015 0.000 2.166 75 K HA 0.550 4.870 4.320 0.000 0.000 0.245 75 K C -0.161 176.463 176.600 0.040 0.000 0.967 75 K CA -0.433 55.868 56.287 0.023 0.000 0.863 75 K CB 2.097 34.609 32.500 0.021 0.000 1.107 75 K HN 0.613 nan 8.250 nan 0.000 0.436 76 S N 1.216 116.933 115.700 0.028 0.000 2.480 76 S HA 0.462 4.932 4.470 0.000 0.000 0.286 76 S C -0.576 174.032 174.600 0.012 0.000 1.180 76 S CA -0.623 57.579 58.200 0.004 0.000 1.075 76 S CB 0.551 63.744 63.200 -0.013 0.000 0.996 76 S HN 0.558 nan 8.310 nan 0.000 0.487 77 R N 3.589 124.077 120.500 -0.019 0.000 2.604 77 R HA 0.364 4.704 4.340 0.000 0.000 0.281 77 R C -1.140 175.103 176.300 -0.096 0.000 1.020 77 R CA -0.700 55.382 56.100 -0.031 0.000 0.899 77 R CB 1.046 31.340 30.300 -0.010 0.000 1.205 77 R HN 0.667 nan 8.270 nan 0.000 0.450 78 R N 3.011 123.452 120.500 -0.099 0.000 2.248 78 R HA 0.219 4.559 4.340 0.000 0.000 0.337 78 R C -0.589 175.644 176.300 -0.112 0.000 1.085 78 R CA -0.262 55.755 56.100 -0.138 0.000 0.934 78 R CB 1.119 31.357 30.300 -0.103 0.000 1.034 78 R HN 0.210 nan 8.270 nan 0.000 0.465 79 V N 3.645 123.485 119.914 -0.123 0.000 2.220 79 V HA 0.285 4.405 4.120 0.000 0.000 0.265 79 V C 1.162 177.272 176.094 0.027 0.000 1.078 79 V CA 0.314 62.611 62.300 -0.006 0.000 0.872 79 V CB 0.385 32.295 31.823 0.146 0.000 1.121 79 V HN 1.174 nan 8.190 nan 0.000 0.460 80 G N 4.314 113.105 108.800 -0.014 0.000 5.045 80 G HA2 -0.275 3.685 3.960 0.000 0.000 0.229 80 G HA3 -0.275 3.685 3.960 0.000 0.000 0.229 80 G C 0.956 175.841 174.900 -0.026 0.000 1.440 80 G CA 0.613 45.715 45.100 0.003 0.000 0.936 80 G HN 0.996 nan 8.290 nan 0.000 0.690 81 G N -0.186 108.590 108.800 -0.040 0.000 2.729 81 G HA2 0.507 4.468 3.960 0.000 0.000 0.211 81 G HA3 0.507 4.468 3.960 0.000 0.000 0.211 81 G C 0.822 175.627 174.900 -0.158 0.000 1.182 81 G CA 1.804 46.864 45.100 -0.067 0.000 0.851 81 G HN 1.549 nan 8.290 nan 0.000 0.607 82 S N -0.685 114.818 115.700 -0.328 0.000 2.751 82 S HA 0.560 5.030 4.470 0.000 0.000 0.310 82 S C -0.269 173.954 174.600 -0.627 0.000 1.128 82 S CA 0.049 58.003 58.200 -0.411 0.000 0.931 82 S CB 1.288 64.272 63.200 -0.359 0.000 1.177 82 S HN 0.540 nan 8.310 nan 0.000 0.530 83 T N 1.796 116.083 114.554 -0.445 0.000 2.727 83 T HA 0.520 4.870 4.350 0.000 0.000 0.298 83 T C -1.003 173.471 174.700 -0.376 0.000 0.942 83 T CA -0.244 61.643 62.100 -0.355 0.000 0.997 83 T CB -0.378 68.385 68.868 -0.176 0.000 0.917 83 T HN 0.405 nan 8.240 nan 0.000 0.487 84 Y N 1.510 121.707 120.300 -0.171 0.000 2.376 84 Y HA 0.417 4.967 4.550 0.000 0.000 0.325 84 Y C 0.798 176.527 175.900 -0.283 0.000 1.199 84 Y CA -1.291 56.627 58.100 -0.304 0.000 1.206 84 Y CB 1.027 39.224 38.460 -0.439 0.000 1.229 84 Y HN 0.469 nan 8.280 nan 0.000 0.480 85 Q N 2.300 122.001 119.800 -0.165 0.000 2.377 85 Q HA 0.346 4.686 4.340 0.000 0.000 0.249 85 Q C -1.051 174.884 176.000 -0.108 0.000 1.005 85 Q CA -0.400 55.346 55.803 -0.096 0.000 0.912 85 Q CB 1.279 29.995 28.738 -0.036 0.000 1.223 85 Q HN 0.418 nan 8.270 nan 0.000 0.459 86 V N 5.586 125.496 119.914 -0.007 0.000 2.370 86 V HA 0.309 4.429 4.120 0.000 0.000 0.283 86 V C -2.159 174.015 176.094 0.133 0.000 1.023 86 V CA -2.056 60.295 62.300 0.086 0.000 0.857 86 V CB 1.574 33.470 31.823 0.121 0.000 0.985 86 V HN 0.518 nan 8.190 nan 0.000 0.443 87 P HA 0.293 nan 4.420 nan 0.000 0.268 87 P C -0.854 176.497 177.300 0.085 0.000 1.204 87 P CA 0.171 63.335 63.100 0.107 0.000 0.768 87 P CB 0.826 32.603 31.700 0.129 0.000 0.842 88 V N 2.127 122.034 119.914 -0.011 0.000 3.049 88 V HA 0.259 4.379 4.120 0.000 0.000 0.309 88 V C 0.004 176.029 176.094 -0.115 0.000 1.148 88 V CA -0.959 61.273 62.300 -0.113 0.000 0.990 88 V CB 2.103 33.701 31.823 -0.375 0.000 1.039 88 V HN 0.567 nan 8.190 nan 0.000 0.430 89 E N 2.014 122.141 120.200 -0.121 0.000 2.366 89 E HA 0.553 4.903 4.350 0.000 0.000 0.266 89 E C -0.942 175.584 176.600 -0.124 0.000 1.051 89 E CA -0.531 55.813 56.400 -0.092 0.000 0.884 89 E CB 1.515 31.177 29.700 -0.063 0.000 1.006 89 E HN 0.312 nan 8.360 nan 0.000 0.417 90 V N 2.356 122.216 119.914 -0.091 0.000 2.716 90 V HA 0.290 4.410 4.120 0.000 0.000 0.304 90 V C 0.440 176.485 176.094 -0.083 0.000 1.053 90 V CA -0.811 61.433 62.300 -0.093 0.000 0.984 90 V CB 1.281 33.060 31.823 -0.073 0.000 1.021 90 V HN 0.636 nan 8.190 nan 0.000 0.467 91 R N 4.152 124.600 120.500 -0.085 0.000 2.404 91 R HA 0.293 4.633 4.340 0.000 0.000 0.291 91 R C -1.595 174.665 176.300 -0.067 0.000 1.025 91 R CA -1.609 54.448 56.100 -0.071 0.000 0.991 91 R CB 0.849 31.108 30.300 -0.069 0.000 1.053 91 R HN 0.517 nan 8.270 nan 0.000 0.479 92 P HA -0.126 nan 4.420 nan 0.000 0.226 92 P C 0.803 178.067 177.300 -0.060 0.000 1.146 92 P CA 0.966 64.033 63.100 -0.056 0.000 0.773 92 P CB 0.278 31.952 31.700 -0.044 0.000 0.772 93 V N -0.068 119.810 119.914 -0.059 0.000 2.878 93 V HA 0.011 4.131 4.120 0.000 0.000 0.250 93 V C 2.798 178.846 176.094 -0.076 0.000 1.075 93 V CA 1.151 63.416 62.300 -0.058 0.000 1.096 93 V CB -1.007 30.787 31.823 -0.048 0.000 0.724 93 V HN 0.096 nan 8.190 nan 0.000 0.467 94 R N 0.895 121.341 120.500 -0.090 0.000 2.210 94 R HA -0.022 4.318 4.340 0.000 0.000 0.203 94 R C 2.498 178.702 176.300 -0.160 0.000 1.010 94 R CA 0.549 56.578 56.100 -0.117 0.000 1.008 94 R CB 0.021 30.256 30.300 -0.108 0.000 0.923 94 R HN 0.620 nan 8.270 nan 0.000 0.469 95 R N -0.268 120.149 120.500 -0.138 0.000 2.115 95 R HA 0.002 4.342 4.340 0.000 0.000 0.230 95 R C 1.233 177.430 176.300 -0.171 0.000 1.111 95 R CA 1.355 57.360 56.100 -0.157 0.000 0.976 95 R CB -0.430 29.805 30.300 -0.109 0.000 0.870 95 R HN 0.172 nan 8.270 nan 0.000 0.445 96 N N 1.288 119.908 118.700 -0.134 0.000 2.250 96 N HA -0.040 4.700 4.740 0.000 0.000 0.181 96 N C 1.817 177.251 175.510 -0.128 0.000 1.017 96 N CA 1.399 54.380 53.050 -0.116 0.000 0.866 96 N CB -0.087 38.354 38.487 -0.076 0.000 0.985 96 N HN 0.373 nan 8.380 nan 0.000 0.429 97 A N 1.711 124.443 122.820 -0.147 0.000 1.873 97 A HA -0.008 4.312 4.320 0.000 0.000 0.215 97 A C 2.385 179.808 177.584 -0.268 0.000 1.186 97 A CA 0.791 52.735 52.037 -0.155 0.000 0.616 97 A CB -0.725 18.192 19.000 -0.138 0.000 0.823 97 A HN 0.143 nan 8.150 nan 0.000 0.442 98 L N -0.677 120.285 121.223 -0.436 0.000 2.046 98 L HA -0.196 4.144 4.340 0.000 0.000 0.208 98 L C 3.100 179.494 176.870 -0.794 0.000 1.077 98 L CA 1.079 55.382 54.840 -0.896 0.000 0.747 98 L CB -0.649 40.695 42.059 -1.193 0.000 0.896 98 L HN 0.440 nan 8.230 nan 0.000 0.432 99 A N -0.031 122.540 122.820 -0.416 0.000 1.908 99 A HA -0.231 4.089 4.320 0.000 0.000 0.218 99 A C 2.295 179.844 177.584 -0.058 0.000 1.181 99 A CA 1.887 53.817 52.037 -0.178 0.000 0.627 99 A CB -0.459 18.453 19.000 -0.148 0.000 0.818 99 A HN 0.349 nan 8.150 nan 0.000 0.445 100 M N -1.608 117.969 119.600 -0.038 0.000 2.099 100 M HA -0.079 4.401 4.480 0.000 0.000 0.262 100 M C 2.406 178.810 176.300 0.174 0.000 1.067 100 M CA 1.799 57.203 55.300 0.172 0.000 1.124 100 M CB -0.266 32.442 32.600 0.181 0.000 1.353 100 M HN 0.447 nan 8.290 nan 0.000 0.410 101 R N -0.137 120.364 120.500 0.001 0.000 2.075 101 R HA -0.166 4.174 4.340 0.000 0.000 0.232 101 R C 1.805 178.223 176.300 0.197 0.000 1.126 101 R CA 1.566 57.682 56.100 0.027 0.000 0.963 101 R CB -0.078 30.171 30.300 -0.085 0.000 0.858 101 R HN 0.406 nan 8.270 nan 0.000 0.435 102 W N 0.345 121.676 121.300 0.051 0.000 2.595 102 W HA -0.022 4.638 4.660 0.000 0.000 0.257 102 W C 1.651 178.206 176.519 0.059 0.000 1.267 102 W CA -0.075 57.294 57.345 0.039 0.000 1.300 102 W CB -0.181 29.290 29.460 0.020 0.000 1.120 102 W HN 0.156 nan 8.180 nan 0.000 0.618 103 I N -0.923 119.831 120.570 0.307 0.000 2.480 103 I HA -0.126 4.044 4.170 0.000 0.000 0.251 103 I C 2.253 178.526 176.117 0.261 0.000 1.124 103 I CA 0.761 62.219 61.300 0.263 0.000 1.444 103 I CB -1.510 36.651 38.000 0.269 0.000 1.098 103 I HN -0.197 nan 8.210 nan 0.000 0.428 104 V N 1.071 121.130 119.914 0.241 0.000 2.488 104 V HA -0.164 3.956 4.120 0.000 0.000 0.246 104 V C 2.258 178.408 176.094 0.093 0.000 1.046 104 V CA 1.587 63.960 62.300 0.121 0.000 1.053 104 V CB -0.157 31.653 31.823 -0.022 0.000 0.679 104 V HN 0.377 nan 8.190 nan 0.000 0.458 105 E N 0.418 120.689 120.200 0.118 0.000 2.106 105 E HA -0.100 4.250 4.350 0.000 0.000 0.192 105 E C 2.225 178.869 176.600 0.074 0.000 0.984 105 E CA 1.201 57.657 56.400 0.093 0.000 0.806 105 E CB -0.301 29.473 29.700 0.124 0.000 0.750 105 E HN 0.680 nan 8.360 nan 0.000 0.458 106 A N 1.306 124.180 122.820 0.091 0.000 2.014 106 A HA 0.042 4.363 4.320 0.000 0.000 0.218 106 A C 2.308 179.928 177.584 0.061 0.000 1.163 106 A CA 1.260 53.335 52.037 0.062 0.000 0.652 106 A CB -0.295 18.746 19.000 0.069 0.000 0.808 106 A HN 0.265 nan 8.150 nan 0.000 0.449 107 A N 0.192 123.060 122.820 0.080 0.000 1.897 107 A HA -0.079 4.242 4.320 0.000 0.000 0.215 107 A C 2.080 179.693 177.584 0.048 0.000 1.181 107 A CA 1.127 53.207 52.037 0.073 0.000 0.620 107 A CB -0.363 18.697 19.000 0.099 0.000 0.821 107 A HN 0.503 nan 8.150 nan 0.000 0.443 108 R N -0.913 119.612 120.500 0.041 0.000 2.339 108 R HA 0.007 4.347 4.340 0.000 0.000 0.199 108 R C 1.558 177.871 176.300 0.022 0.000 1.018 108 R CA 1.040 57.156 56.100 0.026 0.000 1.036 108 R CB -0.023 30.290 30.300 0.020 0.000 0.899 108 R HN 0.341 nan 8.270 nan 0.000 0.473 109 K N 0.862 121.277 120.400 0.024 0.000 2.334 109 K HA 0.080 4.400 4.320 0.000 0.000 0.195 109 K C 0.364 176.973 176.600 0.015 0.000 1.045 109 K CA 0.341 56.638 56.287 0.016 0.000 1.004 109 K CB 0.416 32.924 32.500 0.013 0.000 0.837 109 K HN -0.065 nan 8.250 nan 0.000 0.510 110 R N -0.878 119.634 120.500 0.020 0.000 2.863 110 R HA 0.145 4.485 4.340 0.000 0.000 0.273 110 R C 0.910 177.219 176.300 0.015 0.000 1.057 110 R CA 0.623 56.734 56.100 0.019 0.000 1.191 110 R CB 0.200 30.515 30.300 0.025 0.000 1.104 110 R HN 0.257 nan 8.270 nan 0.000 0.519 111 G N 0.760 109.568 108.800 0.013 0.000 3.502 111 G HA2 -0.032 3.928 3.960 0.000 0.000 0.267 111 G HA3 -0.032 3.928 3.960 0.000 0.000 0.267 111 G C -0.428 174.478 174.900 0.011 0.000 1.090 111 G CA -0.325 44.782 45.100 0.011 0.000 0.795 111 G HN 0.707 nan 8.290 nan 0.000 0.535 112 D N 0.505 120.913 120.400 0.014 0.000 2.280 112 D HA 0.108 4.748 4.640 0.000 0.000 0.243 112 D C 1.276 177.585 176.300 0.014 0.000 1.129 112 D CA -0.599 53.409 54.000 0.014 0.000 0.848 112 D CB 1.720 42.531 40.800 0.017 0.000 1.107 112 D HN 0.344 nan 8.370 nan 0.000 0.471 113 K N 1.547 121.954 120.400 0.012 0.000 2.074 113 K HA -0.173 4.147 4.320 0.000 0.000 0.209 113 K C 1.080 177.688 176.600 0.012 0.000 1.048 113 K CA 0.613 56.906 56.287 0.011 0.000 0.926 113 K CB -0.311 32.194 32.500 0.009 0.000 0.713 113 K HN 0.262 nan 8.250 nan 0.000 0.444 114 S N 0.596 116.305 115.700 0.014 0.000 2.515 114 S HA 0.031 4.501 4.470 0.000 0.000 0.285 114 S C 1.215 175.827 174.600 0.019 0.000 1.265 114 S CA -0.640 57.570 58.200 0.016 0.000 1.079 114 S CB 0.366 63.577 63.200 0.018 0.000 0.877 114 S HN 0.221 nan 8.310 nan 0.000 0.493 115 M N 4.938 124.548 119.600 0.017 0.000 2.077 115 M HA -0.052 4.428 4.480 0.000 0.000 0.261 115 M C 2.496 178.812 176.300 0.026 0.000 1.070 115 M CA 1.943 57.254 55.300 0.018 0.000 1.125 115 M CB -2.102 30.504 32.600 0.011 0.000 1.339 115 M HN 0.844 nan 8.290 nan 0.000 0.409 116 A N -0.105 122.730 122.820 0.026 0.000 2.070 116 A HA -0.125 4.195 4.320 0.000 0.000 0.220 116 A C 2.202 179.810 177.584 0.039 0.000 1.159 116 A CA 1.157 53.214 52.037 0.033 0.000 0.656 116 A CB -0.768 18.251 19.000 0.031 0.000 0.800 116 A HN 0.416 nan 8.150 nan 0.000 0.453 117 L N -0.502 120.741 121.223 0.034 0.000 2.179 117 L HA 0.035 4.375 4.340 0.000 0.000 0.208 117 L C 2.299 179.193 176.870 0.040 0.000 1.096 117 L CA 1.396 56.256 54.840 0.034 0.000 0.779 117 L CB -0.413 41.662 42.059 0.027 0.000 0.922 117 L HN 0.312 nan 8.230 nan 0.000 0.443 118 R N -1.065 119.460 120.500 0.041 0.000 2.115 118 R HA -0.092 4.248 4.340 0.000 0.000 0.230 118 R C 2.007 178.347 176.300 0.067 0.000 1.111 118 R CA 1.329 57.457 56.100 0.047 0.000 0.976 118 R CB -0.452 29.873 30.300 0.041 0.000 0.870 118 R HN 0.292 nan 8.270 nan 0.000 0.445 119 L N 0.523 121.794 121.223 0.080 0.000 2.162 119 L HA 0.102 4.442 4.340 0.000 0.000 0.205 119 L C 2.207 179.142 176.870 0.108 0.000 1.086 119 L CA 1.465 56.379 54.840 0.123 0.000 0.778 119 L CB -0.458 41.688 42.059 0.145 0.000 0.928 119 L HN 0.058 nan 8.230 nan 0.000 0.446 120 A N -0.285 122.581 122.820 0.077 0.000 1.902 120 A HA -0.229 4.091 4.320 0.000 0.000 0.217 120 A C 2.091 179.709 177.584 0.056 0.000 1.181 120 A CA 2.099 54.174 52.037 0.064 0.000 0.623 120 A CB -0.928 18.101 19.000 0.048 0.000 0.818 120 A HN 0.675 nan 8.150 nan 0.000 0.443 121 N N -0.996 117.734 118.700 0.050 0.000 2.216 121 N HA -0.149 4.591 4.740 0.000 0.000 0.183 121 N C 1.825 177.362 175.510 0.045 0.000 1.017 121 N CA 1.102 54.177 53.050 0.041 0.000 0.861 121 N CB -0.090 38.418 38.487 0.035 0.000 0.986 121 N HN 0.535 nan 8.380 nan 0.000 0.428 122 E N 1.690 121.925 120.200 0.059 0.000 2.072 122 E HA -0.060 4.290 4.350 0.000 0.000 0.191 122 E C 1.779 178.412 176.600 0.055 0.000 0.985 122 E CA 0.898 57.335 56.400 0.063 0.000 0.801 122 E CB -0.194 29.560 29.700 0.090 0.000 0.750 122 E HN 0.307 nan 8.360 nan 0.000 0.452 123 L N -0.041 121.220 121.223 0.063 0.000 2.275 123 L HA -0.085 4.255 4.340 0.000 0.000 0.215 123 L C 2.240 179.125 176.870 0.026 0.000 1.119 123 L CA 0.973 55.839 54.840 0.043 0.000 0.790 123 L CB -0.185 41.923 42.059 0.081 0.000 0.919 123 L HN 0.088 nan 8.230 nan 0.000 0.443 124 S N -0.758 114.961 115.700 0.032 0.000 2.371 124 S HA -0.095 4.375 4.470 0.000 0.000 0.221 124 S C 1.475 176.085 174.600 0.016 0.000 1.036 124 S CA 0.666 58.880 58.200 0.023 0.000 0.965 124 S CB -0.077 63.138 63.200 0.026 0.000 0.845 124 S HN 0.417 nan 8.310 nan 0.000 0.475 125 D N 2.107 122.519 120.400 0.019 0.000 2.219 125 D HA 0.018 4.658 4.640 0.000 0.000 0.205 125 D C 1.983 178.290 176.300 0.011 0.000 0.970 125 D CA 0.952 54.962 54.000 0.015 0.000 0.851 125 D CB -0.203 40.608 40.800 0.018 0.000 0.943 125 D HN 0.384 nan 8.370 nan 0.000 0.488 126 A N 1.041 123.868 122.820 0.011 0.000 2.015 126 A HA 0.023 4.343 4.320 0.000 0.000 0.219 126 A C 2.271 179.850 177.584 -0.009 0.000 1.163 126 A CA 1.669 53.708 52.037 0.003 0.000 0.646 126 A CB -0.248 18.748 19.000 -0.006 0.000 0.806 126 A HN 0.238 nan 8.150 nan 0.000 0.448 127 A N -0.362 122.452 122.820 -0.009 0.000 1.975 127 A HA 0.019 4.339 4.320 0.000 0.000 0.215 127 A C 1.839 179.420 177.584 -0.005 0.000 1.170 127 A CA 1.164 53.194 52.037 -0.012 0.000 0.656 127 A CB -0.251 18.743 19.000 -0.010 0.000 0.821 127 A HN 0.585 nan 8.150 nan 0.000 0.449 128 E N -0.954 119.246 120.200 0.001 0.000 2.158 128 E HA -0.042 4.309 4.350 0.000 0.000 0.191 128 E C -0.184 176.418 176.600 0.003 0.000 0.982 128 E CA 0.305 56.706 56.400 0.003 0.000 0.823 128 E CB -0.039 29.664 29.700 0.005 0.000 0.766 128 E HN 0.600 nan 8.360 nan 0.000 0.468 129 N N 0.724 119.426 118.700 0.003 0.000 2.883 129 N HA -0.173 4.567 4.740 0.000 0.000 0.277 129 N C -1.868 173.645 175.510 0.004 0.000 1.707 129 N CA 1.174 54.226 53.050 0.004 0.000 1.494 129 N CB -0.430 38.060 38.487 0.005 0.000 0.821 129 N HN 0.216 nan 8.380 nan 0.000 0.482 130 K N 1.543 121.945 120.400 0.003 0.000 2.848 130 K HA 0.585 4.905 4.320 0.000 0.000 0.308 130 K C -0.127 176.470 176.600 -0.005 0.000 1.197 130 K CA -0.578 55.709 56.287 -0.001 0.000 1.000 130 K CB 0.502 33.002 32.500 0.001 0.000 1.360 130 K HN 1.124 nan 8.250 nan 0.000 0.413 131 G N 0.778 109.571 108.800 -0.012 0.000 2.320 131 G HA2 0.039 3.999 3.960 0.000 0.000 0.274 131 G HA3 0.039 3.999 3.960 0.000 0.000 0.274 131 G C 0.260 175.140 174.900 -0.035 0.000 1.324 131 G CA -0.129 44.960 45.100 -0.018 0.000 0.957 131 G HN 0.560 nan 8.290 nan 0.000 0.481 132 T N 1.182 115.708 114.554 -0.047 0.000 2.737 132 T HA 0.143 4.493 4.350 0.000 0.000 0.265 132 T C 2.807 177.439 174.700 -0.115 0.000 1.038 132 T CA 2.862 64.917 62.100 -0.075 0.000 1.144 132 T CB -0.651 68.169 68.868 -0.080 0.000 0.866 132 T HN 1.415 nan 8.240 nan 0.000 0.434 133 A N 1.048 123.796 122.820 -0.119 0.000 1.986 133 A HA -0.084 4.236 4.320 0.000 0.000 0.220 133 A C 2.516 180.029 177.584 -0.118 0.000 1.171 133 A CA 1.447 53.383 52.037 -0.168 0.000 0.640 133 A CB -0.963 17.989 19.000 -0.081 0.000 0.811 133 A HN 0.388 nan 8.150 nan 0.000 0.451 134 V N 0.109 119.987 119.914 -0.061 0.000 2.591 134 V HA -0.153 3.967 4.120 0.000 0.000 0.249 134 V C 2.542 178.615 176.094 -0.035 0.000 1.053 134 V CA 1.887 64.169 62.300 -0.030 0.000 1.068 134 V CB -0.534 31.282 31.823 -0.012 0.000 0.689 134 V HN 0.521 nan 8.190 nan 0.000 0.462 135 K N 1.226 121.595 120.400 -0.052 0.000 2.057 135 K HA -0.176 4.144 4.320 0.000 0.000 0.207 135 K C 2.077 178.642 176.600 -0.058 0.000 1.049 135 K CA 1.621 57.880 56.287 -0.047 0.000 0.931 135 K CB -0.194 32.275 32.500 -0.053 0.000 0.714 135 K HN 0.434 nan 8.250 nan 0.000 0.440 136 K N 0.113 120.448 120.400 -0.109 0.000 2.148 136 K HA -0.100 4.220 4.320 0.000 0.000 0.204 136 K C 2.338 178.892 176.600 -0.077 0.000 1.050 136 K CA 0.856 57.063 56.287 -0.133 0.000 0.942 136 K CB -0.067 32.265 32.500 -0.281 0.000 0.724 136 K HN 0.112 nan 8.250 nan 0.000 0.446 137 R N 1.707 122.176 120.500 -0.052 0.000 2.075 137 R HA -0.129 4.211 4.340 0.000 0.000 0.232 137 R C 1.623 177.960 176.300 0.062 0.000 1.126 137 R CA 1.483 57.591 56.100 0.013 0.000 0.963 137 R CB 0.120 30.434 30.300 0.023 0.000 0.858 137 R HN 0.238 nan 8.270 nan 0.000 0.435 138 E N 0.031 120.262 120.200 0.052 0.000 2.107 138 E HA -0.187 4.163 4.350 0.000 0.000 0.191 138 E C 1.530 178.169 176.600 0.064 0.000 0.982 138 E CA 1.299 57.747 56.400 0.080 0.000 0.809 138 E CB -0.099 29.623 29.700 0.037 0.000 0.756 138 E HN 0.374 nan 8.360 nan 0.000 0.459 139 D N 0.439 120.856 120.400 0.028 0.000 2.117 139 D HA -0.147 4.493 4.640 0.000 0.000 0.197 139 D C 1.875 178.202 176.300 0.045 0.000 0.987 139 D CA 0.961 54.973 54.000 0.020 0.000 0.829 139 D CB 0.172 40.969 40.800 -0.005 0.000 0.961 139 D HN -0.051 nan 8.370 nan 0.000 0.460 140 V N -0.363 119.586 119.914 0.058 0.000 2.453 140 V HA -0.177 3.943 4.120 0.000 0.000 0.247 140 V C 2.275 178.450 176.094 0.134 0.000 1.048 140 V CA 1.887 64.233 62.300 0.077 0.000 1.049 140 V CB -0.731 31.133 31.823 0.068 0.000 0.672 140 V HN 0.435 nan 8.190 nan 0.000 0.457 141 H N 0.032 119.114 119.070 0.021 0.000 2.423 141 H HA -0.086 4.470 4.556 0.000 0.000 0.297 141 H C 2.600 177.943 175.328 0.025 0.000 1.075 141 H CA 1.149 57.211 56.048 0.023 0.000 1.342 141 H CB 0.297 30.070 29.762 0.018 0.000 1.395 141 H HN 0.311 nan 8.280 nan 0.000 0.530 142 R N -0.342 120.201 120.500 0.072 0.000 2.075 142 R HA -0.092 4.248 4.340 0.000 0.000 0.226 142 R C 2.369 178.692 176.300 0.037 0.000 1.114 142 R CA 1.182 57.278 56.100 -0.006 0.000 0.972 142 R CB -0.149 30.144 30.300 -0.012 0.000 0.869 142 R HN 0.274 nan 8.270 nan 0.000 0.437 143 M N 1.180 120.817 119.600 0.062 0.000 2.149 143 M HA -0.041 4.439 4.480 0.000 0.000 0.261 143 M C 0.593 176.949 176.300 0.094 0.000 1.064 143 M CA 1.076 56.418 55.300 0.071 0.000 1.102 143 M CB -0.192 32.447 32.600 0.066 0.000 1.369 143 M HN 0.050 nan 8.290 nan 0.000 0.408 144 A N -0.120 122.767 122.820 0.111 0.000 2.313 144 A HA 0.435 4.755 4.320 0.000 0.000 0.261 144 A C 0.882 178.535 177.584 0.115 0.000 1.090 144 A CA 0.083 52.198 52.037 0.130 0.000 0.807 144 A CB 0.232 19.326 19.000 0.157 0.000 1.055 144 A HN 0.586 nan 8.150 nan 0.000 0.492 145 E N -1.609 118.659 120.200 0.113 0.000 4.586 145 E HA -0.354 3.996 4.350 0.000 0.000 0.271 145 E C 1.441 178.078 176.600 0.061 0.000 0.767 145 E CA 2.030 58.478 56.400 0.080 0.000 1.491 145 E CB -2.009 27.725 29.700 0.057 0.000 1.758 145 E HN 1.131 nan 8.360 nan 0.000 0.398 146 A N 0.344 123.206 122.820 0.069 0.000 2.014 146 A HA -0.065 4.255 4.320 0.000 0.000 0.218 146 A C 1.334 178.975 177.584 0.095 0.000 1.163 146 A CA 1.616 53.691 52.037 0.063 0.000 0.652 146 A CB -0.186 18.852 19.000 0.064 0.000 0.808 146 A HN 0.255 nan 8.150 nan 0.000 0.449 147 N N -0.086 118.705 118.700 0.151 0.000 2.458 147 N HA 0.067 4.807 4.740 0.000 0.000 0.274 147 N C 1.005 176.626 175.510 0.186 0.000 1.242 147 N CA -0.033 53.168 53.050 0.251 0.000 0.904 147 N CB 0.689 39.452 38.487 0.459 0.000 1.206 147 N HN 0.448 nan 8.380 nan 0.000 0.510 148 K N -0.185 120.262 120.400 0.078 0.000 2.442 148 K HA -0.020 4.300 4.320 0.000 0.000 0.198 148 K C 1.146 177.743 176.600 -0.005 0.000 1.044 148 K CA 0.878 57.198 56.287 0.054 0.000 0.948 148 K CB -0.260 32.255 32.500 0.025 0.000 0.762 148 K HN 0.169 nan 8.250 nan 0.000 0.472 149 A N 0.414 123.146 122.820 -0.147 0.000 2.209 149 A HA 0.073 4.393 4.320 0.000 0.000 0.212 149 A C 0.699 178.091 177.584 -0.320 0.000 1.158 149 A CA 0.364 52.203 52.037 -0.329 0.000 0.742 149 A CB -0.468 18.206 19.000 -0.544 0.000 0.790 149 A HN 0.277 nan 8.150 nan 0.000 0.472 150 F N -1.553 118.502 119.950 0.174 0.000 2.668 150 F HA 0.425 4.952 4.527 0.000 0.000 0.301 150 F C 1.918 177.765 175.800 0.078 0.000 1.106 150 F CA -0.284 57.825 58.000 0.181 0.000 1.289 150 F CB -0.178 38.940 39.000 0.197 0.000 1.006 150 F HN 0.184 nan 8.300 nan 0.000 0.535 151 A N 0.171 123.128 122.820 0.228 0.000 1.968 151 A HA -0.175 4.145 4.320 0.000 0.000 0.217 151 A C 2.115 179.748 177.584 0.081 0.000 1.169 151 A CA 1.629 53.756 52.037 0.150 0.000 0.638 151 A CB -1.030 18.038 19.000 0.113 0.000 0.812 151 A HN 0.549 nan 8.150 nan 0.000 0.446 152 H N -2.383 116.614 119.070 -0.122 0.000 2.557 152 H HA -0.115 4.441 4.556 0.000 0.000 0.287 152 H C -0.180 175.044 175.328 -0.174 0.000 1.043 152 H CA 0.856 56.782 56.048 -0.202 0.000 1.226 152 H CB -0.700 28.857 29.762 -0.342 0.000 1.361 152 H HN 0.553 nan 8.280 nan 0.000 0.592 153 Y N 3.276 123.427 120.300 -0.249 0.000 2.897 153 Y HA 0.190 4.741 4.550 0.000 0.000 0.372 153 Y C 1.834 177.769 175.900 0.057 0.000 1.034 153 Y CA -0.960 57.057 58.100 -0.139 0.000 1.627 153 Y CB 0.017 38.365 38.460 -0.186 0.000 1.474 153 Y HN 0.193 nan 8.280 nan 0.000 0.517 154 R N -0.677 119.935 120.500 0.186 0.000 2.140 154 R HA -0.257 4.083 4.340 0.000 0.000 0.250 154 R C 0.473 176.964 176.300 0.318 0.000 1.150 154 R CA 1.375 57.594 56.100 0.199 0.000 0.966 154 R CB -0.759 29.623 30.300 0.137 0.000 0.869 154 R HN 0.507 nan 8.270 nan 0.000 0.445 155 W N 0.000 121.338 121.300 0.064 0.000 2.388 155 W HA 0.000 4.660 4.660 0.000 0.000 0.303 155 W CA 0.000 57.372 57.345 0.045 0.000 1.226 155 W CB 0.000 29.480 29.460 0.034 0.000 1.126 155 W HN 0.000 nan 8.180 nan 0.000 0.535