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 1yhu_1_O DATA FIRST_RESID 1 DATA SEQUENCE AANcADAAAA IVQAQWEDVW SAAAAAASRV SAGEEVFAAL FKMVPAAKNL DATA SEQUENCE FTRVNVADIN SPEFQGHVVR VMGGLDILIN ALDDIPTLES MLDHLAGQHA DATA SEQUENCE VRDGVTGAGF QLMATVLMES LPQVVEGFNP DAWAScLAGI AAAISSAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 A N 2.901 125.702 122.820 -0.033 0.000 2.827 2 A HA 0.511 4.831 4.320 -0.000 0.000 0.300 2 A C 0.316 177.872 177.584 -0.046 0.000 1.237 2 A CA 0.092 52.105 52.037 -0.039 0.000 0.964 2 A CB -0.570 18.406 19.000 -0.040 0.000 1.143 2 A HN 1.100 nan 8.150 nan 0.000 0.554 3 N N -0.221 118.453 118.700 -0.043 0.000 2.531 3 N HA 0.682 5.422 4.740 -0.000 0.000 0.290 3 N C -0.439 175.041 175.510 -0.051 0.000 1.257 3 N CA -0.022 52.999 53.050 -0.048 0.000 0.863 3 N CB 1.627 40.089 38.487 -0.040 0.000 1.320 3 N HN 0.458 nan 8.380 nan 0.000 0.538 4 c N -3.339 115.226 118.600 -0.058 0.000 3.291 4 c HA 0.889 5.459 4.570 -0.000 0.000 0.316 4 c C 0.553 174.609 174.090 -0.057 0.000 1.391 4 c CA -1.183 55.110 56.329 -0.060 0.000 1.394 4 c CB 0.583 43.045 42.510 -0.081 0.000 1.744 4 c HN 1.002 nan 8.230 nan 0.000 0.461 5 A N 0.922 123.710 122.820 -0.052 0.000 2.613 5 A HA 0.141 4.461 4.320 -0.000 0.000 0.230 5 A C 1.334 178.888 177.584 -0.051 0.000 1.051 5 A CA 1.134 53.143 52.037 -0.046 0.000 0.754 5 A CB -0.012 18.962 19.000 -0.043 0.000 0.979 5 A HN 1.084 nan 8.150 nan 0.000 0.510 6 D N 1.446 121.822 120.400 -0.041 0.000 2.149 6 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 6 D C 1.933 178.206 176.300 -0.044 0.000 0.990 6 D CA 2.220 56.196 54.000 -0.039 0.000 0.839 6 D CB -0.086 40.697 40.800 -0.029 0.000 0.948 6 D HN 0.595 nan 8.370 nan 0.000 0.460 7 A N 0.357 123.152 122.820 -0.042 0.000 1.903 7 A HA 0.246 4.566 4.320 -0.000 0.000 0.213 7 A C 2.367 179.915 177.584 -0.060 0.000 1.185 7 A CA 1.638 53.650 52.037 -0.042 0.000 0.628 7 A CB -0.834 18.147 19.000 -0.032 0.000 0.830 7 A HN 0.252 nan 8.150 nan 0.000 0.446 8 A N 0.113 122.892 122.820 -0.067 0.000 1.978 8 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 8 A C 2.416 179.920 177.584 -0.134 0.000 1.170 8 A CA 2.174 54.156 52.037 -0.092 0.000 0.636 8 A CB -0.860 18.091 19.000 -0.082 0.000 0.810 8 A HN 0.967 nan 8.150 nan 0.000 0.448 9 A N -0.145 122.604 122.820 -0.118 0.000 1.855 9 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 9 A C 2.542 180.049 177.584 -0.128 0.000 1.191 9 A CA 1.959 53.911 52.037 -0.142 0.000 0.613 9 A CB -1.208 17.730 19.000 -0.105 0.000 0.829 9 A HN 1.159 nan 8.150 nan 0.000 0.442 10 A N 0.073 122.844 122.820 -0.081 0.000 1.958 10 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 10 A C 2.014 179.565 177.584 -0.055 0.000 1.178 10 A CA 1.835 53.840 52.037 -0.052 0.000 0.642 10 A CB -0.600 18.381 19.000 -0.032 0.000 0.816 10 A HN 0.449 nan 8.150 nan 0.000 0.453 11 I N -0.272 120.250 120.570 -0.081 0.000 2.113 11 I HA -0.185 3.985 4.170 -0.000 0.000 0.238 11 I C 2.558 178.610 176.117 -0.108 0.000 1.070 11 I CA 1.308 62.566 61.300 -0.070 0.000 1.332 11 I CB -1.546 36.404 38.000 -0.083 0.000 1.044 11 I HN 0.171 nan 8.210 nan 0.000 0.402 12 V N 1.160 120.896 119.914 -0.297 0.000 2.282 12 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 12 V C 2.707 178.684 176.094 -0.195 0.000 1.057 12 V CA 1.658 63.610 62.300 -0.580 0.000 1.032 12 V CB -0.870 30.410 31.823 -0.905 0.000 0.645 12 V HN 0.455 nan 8.190 nan 0.000 0.447 13 Q N 0.180 119.920 119.800 -0.101 0.000 1.998 13 Q HA -0.293 4.047 4.340 -0.000 0.000 0.209 13 Q C 2.517 178.603 176.000 0.143 0.000 1.002 13 Q CA 2.385 58.219 55.803 0.051 0.000 0.858 13 Q CB -1.067 27.684 28.738 0.021 0.000 0.932 13 Q HN 0.639 nan 8.270 nan 0.000 0.416 14 A N 1.434 124.310 122.820 0.094 0.000 1.903 14 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 14 A C 2.152 179.842 177.584 0.176 0.000 1.191 14 A CA 2.133 54.236 52.037 0.111 0.000 0.638 14 A CB -0.746 18.301 19.000 0.078 0.000 0.823 14 A HN 0.485 nan 8.150 nan 0.000 0.451 15 Q N -1.798 118.151 119.800 0.249 0.000 2.050 15 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 15 Q C 2.170 178.462 176.000 0.488 0.000 0.980 15 Q CA 1.548 57.592 55.803 0.401 0.000 0.840 15 Q CB -0.351 28.771 28.738 0.639 0.000 0.898 15 Q HN 0.940 nan 8.270 nan 0.000 0.424 16 W N 2.023 123.552 121.300 0.380 0.000 2.355 16 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 16 W C 1.476 178.159 176.519 0.273 0.000 1.206 16 W CA 1.254 58.828 57.345 0.381 0.000 1.284 16 W CB 0.095 29.724 29.460 0.281 0.000 1.145 16 W HN 0.153 nan 8.180 nan 0.000 0.502 17 E N 0.635 120.950 120.200 0.192 0.000 2.130 17 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 17 E C 1.455 178.035 176.600 -0.033 0.000 0.998 17 E CA 2.037 58.467 56.400 0.051 0.000 0.806 17 E CB -0.897 28.869 29.700 0.110 0.000 0.738 17 E HN 0.414 nan 8.360 nan 0.000 0.459 18 D N 0.296 120.711 120.400 0.026 0.000 2.182 18 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 18 D C 1.849 178.115 176.300 -0.056 0.000 0.986 18 D CA 1.754 55.761 54.000 0.011 0.000 0.847 18 D CB 0.273 41.120 40.800 0.079 0.000 0.942 18 D HN 0.185 nan 8.370 nan 0.000 0.467 19 V N -4.775 115.060 119.914 -0.131 0.000 3.635 19 V HA 0.336 4.456 4.120 -0.000 0.000 0.266 19 V C 0.067 176.014 176.094 -0.245 0.000 1.316 19 V CA -0.427 61.768 62.300 -0.175 0.000 1.060 19 V CB -0.252 31.478 31.823 -0.155 0.000 0.820 19 V HN 0.215 nan 8.190 nan 0.000 0.447 20 W N 2.484 123.380 121.300 -0.673 0.000 2.162 20 W HA 0.697 5.357 4.660 -0.000 0.000 0.292 20 W C 0.046 176.340 176.519 -0.375 0.000 0.998 20 W CA -0.032 56.935 57.345 -0.630 0.000 1.570 20 W CB 1.168 29.978 29.460 -1.084 0.000 1.644 20 W HN 0.307 nan 8.180 nan 0.000 0.360 21 S N 0.606 116.118 115.700 -0.313 0.000 2.638 21 S HA 0.719 5.189 4.470 -0.000 0.000 0.298 21 S C 1.085 175.473 174.600 -0.354 0.000 1.111 21 S CA -0.200 57.878 58.200 -0.205 0.000 1.027 21 S CB 1.879 65.008 63.200 -0.118 0.000 1.064 21 S HN 0.497 nan 8.310 nan 0.000 0.525 22 A N 0.601 123.281 122.820 -0.234 0.000 2.139 22 A HA 0.263 4.583 4.320 -0.000 0.000 0.221 22 A C 1.420 178.868 177.584 -0.226 0.000 1.159 22 A CA 1.311 53.199 52.037 -0.249 0.000 0.662 22 A CB -1.052 17.880 19.000 -0.114 0.000 0.796 22 A HN 1.452 nan 8.150 nan 0.000 0.463 23 A N -1.185 121.520 122.820 -0.191 0.000 3.158 23 A HA 0.737 5.057 4.320 -0.000 0.000 0.319 23 A C 0.727 178.211 177.584 -0.168 0.000 1.204 23 A CA 0.416 52.363 52.037 -0.150 0.000 0.992 23 A CB -0.516 18.426 19.000 -0.097 0.000 1.110 23 A HN 0.758 nan 8.150 nan 0.000 0.519 24 A N 0.655 123.341 122.820 -0.223 0.000 2.899 24 A HA 0.963 5.283 4.320 -0.000 0.000 0.209 24 A C 0.618 178.108 177.584 -0.156 0.000 2.128 24 A CA 0.364 52.276 52.037 -0.208 0.000 1.768 24 A CB 0.088 18.903 19.000 -0.307 0.000 1.238 24 A HN 2.036 nan 8.150 nan 0.000 0.375 25 A N -2.835 119.888 122.820 -0.163 0.000 2.565 25 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 25 A C 0.438 177.962 177.584 -0.099 0.000 1.062 25 A CA 0.371 52.343 52.037 -0.107 0.000 0.723 25 A CB 0.185 19.140 19.000 -0.074 0.000 1.282 25 A HN 1.932 nan 8.150 nan 0.000 0.400 26 A N 1.265 124.041 122.820 -0.073 0.000 1.986 26 A HA 0.141 4.461 4.320 -0.000 0.000 0.220 26 A C 2.218 179.792 177.584 -0.016 0.000 1.171 26 A CA 2.951 54.961 52.037 -0.044 0.000 0.640 26 A CB -0.643 18.341 19.000 -0.027 0.000 0.811 26 A HN 2.172 nan 8.150 nan 0.000 0.451 27 A N -1.181 121.628 122.820 -0.019 0.000 1.929 27 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 27 A C 2.446 180.032 177.584 0.004 0.000 1.176 27 A CA 1.926 53.961 52.037 -0.002 0.000 0.628 27 A CB -0.781 18.214 19.000 -0.007 0.000 0.816 27 A HN 0.558 nan 8.150 nan 0.000 0.444 28 S N -0.455 115.235 115.700 -0.016 0.000 2.355 28 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 28 S C 2.186 176.811 174.600 0.041 0.000 1.031 28 S CA 1.327 59.522 58.200 -0.008 0.000 0.993 28 S CB -0.306 62.865 63.200 -0.048 0.000 0.859 28 S HN 0.606 nan 8.310 nan 0.000 0.453 29 R N 0.269 120.796 120.500 0.045 0.000 2.091 29 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 29 R C 2.264 178.691 176.300 0.211 0.000 1.136 29 R CA 1.614 57.847 56.100 0.221 0.000 0.959 29 R CB -0.784 29.622 30.300 0.176 0.000 0.856 29 R HN 0.301 nan 8.270 nan 0.000 0.437 30 V N 0.500 120.486 119.914 0.120 0.000 2.237 30 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 30 V C 2.197 178.347 176.094 0.094 0.000 1.046 30 V CA 2.183 64.543 62.300 0.100 0.000 1.007 30 V CB -0.477 31.387 31.823 0.069 0.000 0.638 30 V HN 0.321 nan 8.190 nan 0.000 0.445 31 S N 0.092 115.834 115.700 0.071 0.000 2.370 31 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 31 S C 2.200 176.834 174.600 0.057 0.000 1.033 31 S CA 1.517 59.751 58.200 0.056 0.000 1.011 31 S CB -0.615 62.604 63.200 0.032 0.000 0.852 31 S HN 0.667 nan 8.310 nan 0.000 0.457 32 A N 1.550 124.411 122.820 0.069 0.000 1.883 32 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 32 A C 2.351 179.965 177.584 0.049 0.000 1.186 32 A CA 1.924 53.993 52.037 0.053 0.000 0.624 32 A CB -1.523 17.531 19.000 0.090 0.000 0.822 32 A HN 0.530 nan 8.150 nan 0.000 0.444 33 G N -0.876 107.980 108.800 0.092 0.000 2.433 33 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 33 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 33 G C 1.495 176.502 174.900 0.179 0.000 1.186 33 G CA 0.970 46.140 45.100 0.117 0.000 0.779 33 G HN 0.468 nan 8.290 nan 0.000 0.543 34 E N 0.479 120.773 120.200 0.156 0.000 2.048 34 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 34 E C 2.543 179.217 176.600 0.123 0.000 1.021 34 E CA 1.288 57.792 56.400 0.173 0.000 0.825 34 E CB -0.177 29.597 29.700 0.123 0.000 0.756 34 E HN 0.354 nan 8.360 nan 0.000 0.454 35 E N 0.253 120.487 120.200 0.056 0.000 2.058 35 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 35 E C 2.386 178.957 176.600 -0.049 0.000 0.997 35 E CA 0.744 57.146 56.400 0.004 0.000 0.801 35 E CB -0.589 29.099 29.700 -0.020 0.000 0.746 35 E HN 0.126 nan 8.360 nan 0.000 0.450 36 V N 0.890 120.752 119.914 -0.088 0.000 2.252 36 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 36 V C 2.244 178.125 176.094 -0.354 0.000 1.056 36 V CA 2.062 64.222 62.300 -0.235 0.000 1.022 36 V CB -0.663 30.971 31.823 -0.314 0.000 0.641 36 V HN 0.128 nan 8.190 nan 0.000 0.445 37 F N 0.286 120.086 119.950 -0.250 0.000 2.113 37 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 37 F C 2.470 177.948 175.800 -0.535 0.000 1.103 37 F CA 1.408 59.103 58.000 -0.508 0.000 1.248 37 F CB -0.921 37.813 39.000 -0.443 0.000 0.999 37 F HN 0.078 nan 8.300 nan 0.000 0.475 38 A N 0.184 122.984 122.820 -0.033 0.000 1.927 38 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 38 A C 2.356 179.950 177.584 0.017 0.000 1.185 38 A CA 2.226 54.292 52.037 0.049 0.000 0.639 38 A CB -1.370 17.669 19.000 0.066 0.000 0.820 38 A HN 0.358 nan 8.150 nan 0.000 0.451 39 A N -0.822 121.964 122.820 -0.056 0.000 1.929 39 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 39 A C 2.081 179.627 177.584 -0.063 0.000 1.176 39 A CA 1.312 53.317 52.037 -0.052 0.000 0.628 39 A CB -0.456 18.492 19.000 -0.086 0.000 0.816 39 A HN 0.555 nan 8.150 nan 0.000 0.444 40 L N -1.188 119.927 121.223 -0.181 0.000 2.265 40 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 40 L C 1.886 178.790 176.870 0.056 0.000 1.117 40 L CA 1.703 56.439 54.840 -0.172 0.000 0.782 40 L CB -0.654 41.160 42.059 -0.409 0.000 0.914 40 L HN 0.555 nan 8.230 nan 0.000 0.441 41 F N 0.030 120.021 119.950 0.067 0.000 2.220 41 F HA -0.111 4.416 4.527 -0.000 0.000 0.290 41 F C 2.584 178.410 175.800 0.043 0.000 1.080 41 F CA 0.317 58.361 58.000 0.074 0.000 1.318 41 F CB -0.064 38.977 39.000 0.068 0.000 1.063 41 F HN -0.037 nan 8.300 nan 0.000 0.498 42 K N 0.916 121.450 120.400 0.224 0.000 2.152 42 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 42 K C 2.081 178.738 176.600 0.095 0.000 1.048 42 K CA 1.259 57.620 56.287 0.123 0.000 0.933 42 K CB -0.135 32.411 32.500 0.076 0.000 0.721 42 K HN 0.283 nan 8.250 nan 0.000 0.447 43 M N 0.116 119.774 119.600 0.096 0.000 2.156 43 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 43 M C -0.234 176.120 176.300 0.089 0.000 1.067 43 M CA 1.177 56.520 55.300 0.071 0.000 1.131 43 M CB 0.634 33.263 32.600 0.049 0.000 1.368 43 M HN -0.123 nan 8.290 nan 0.000 0.416 44 V N 1.755 121.752 119.914 0.138 0.000 2.558 44 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 44 V C -1.925 174.266 176.094 0.161 0.000 0.958 44 V CA -0.876 61.505 62.300 0.135 0.000 0.852 44 V CB 0.986 32.892 31.823 0.139 0.000 1.067 44 V HN 0.250 nan 8.190 nan 0.000 0.468 45 P HA -0.130 nan 4.420 nan 0.000 0.225 45 P C 1.321 178.616 177.300 -0.008 0.000 1.148 45 P CA 1.260 64.375 63.100 0.025 0.000 0.779 45 P CB 0.471 32.173 31.700 0.004 0.000 0.780 46 A N 0.094 122.934 122.820 0.034 0.000 2.225 46 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 46 A C 2.212 179.822 177.584 0.044 0.000 1.164 46 A CA 1.430 53.483 52.037 0.026 0.000 0.710 46 A CB -0.982 18.040 19.000 0.038 0.000 0.780 46 A HN 0.282 nan 8.150 nan 0.000 0.473 47 A N -0.880 121.997 122.820 0.096 0.000 2.169 47 A HA 0.169 4.489 4.320 -0.000 0.000 0.210 47 A C 1.920 179.598 177.584 0.157 0.000 1.168 47 A CA 0.672 52.823 52.037 0.190 0.000 0.813 47 A CB -0.124 19.109 19.000 0.389 0.000 0.861 47 A HN 0.387 nan 8.150 nan 0.000 0.481 48 K N 1.196 121.503 120.400 -0.154 0.000 2.020 48 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 48 K C 1.289 177.834 176.600 -0.092 0.000 1.050 48 K CA 1.900 57.936 56.287 -0.418 0.000 0.929 48 K CB -0.360 31.791 32.500 -0.582 0.000 0.714 48 K HN 0.741 nan 8.250 nan 0.000 0.443 49 N N 0.958 119.609 118.700 -0.083 0.000 2.666 49 N HA -0.147 4.593 4.740 -0.000 0.000 0.194 49 N C 1.114 176.587 175.510 -0.062 0.000 1.220 49 N CA 0.586 53.601 53.050 -0.059 0.000 0.928 49 N CB -0.053 38.401 38.487 -0.055 0.000 0.997 49 N HN 0.061 nan 8.380 nan 0.000 0.447 50 L N -1.495 119.682 121.223 -0.077 0.000 2.513 50 L HA 0.370 4.710 4.340 -0.000 0.000 0.222 50 L C 0.205 176.788 176.870 -0.478 0.000 1.096 50 L CA 0.612 55.284 54.840 -0.281 0.000 0.857 50 L CB -0.145 41.689 42.059 -0.375 0.000 1.026 50 L HN 0.097 nan 8.230 nan 0.000 0.469 51 F N -1.841 118.114 119.950 0.008 0.000 2.772 51 F HA 0.220 4.747 4.527 -0.000 0.000 0.302 51 F C 2.049 177.822 175.800 -0.044 0.000 1.136 51 F CA 0.157 58.144 58.000 -0.021 0.000 1.322 51 F CB -0.629 38.414 39.000 0.070 0.000 0.967 51 F HN -0.143 nan 8.300 nan 0.000 0.513 52 T N -0.088 114.491 114.554 0.042 0.000 2.759 52 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 52 T C 2.416 177.128 174.700 0.020 0.000 1.042 52 T CA 1.782 63.888 62.100 0.011 0.000 1.140 52 T CB -0.096 68.759 68.868 -0.022 0.000 0.864 52 T HN 0.308 nan 8.240 nan 0.000 0.455 53 R N 0.530 121.037 120.500 0.012 0.000 2.152 53 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 53 R C 1.493 177.818 176.300 0.042 0.000 1.117 53 R CA 1.577 57.686 56.100 0.015 0.000 0.981 53 R CB -0.273 30.025 30.300 -0.003 0.000 0.870 53 R HN 0.510 nan 8.270 nan 0.000 0.451 54 V N -1.164 118.794 119.914 0.075 0.000 2.955 54 V HA 0.263 4.383 4.120 -0.000 0.000 0.379 54 V C -0.538 175.666 176.094 0.182 0.000 1.288 54 V CA -0.473 61.897 62.300 0.117 0.000 1.358 54 V CB -0.312 31.557 31.823 0.078 0.000 1.406 54 V HN 0.232 nan 8.190 nan 0.000 0.569 55 N N -0.294 118.464 118.700 0.096 0.000 2.710 55 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 55 N C 0.808 176.308 175.510 -0.016 0.000 1.059 55 N CA 1.010 54.092 53.050 0.052 0.000 0.720 55 N CB -1.263 37.267 38.487 0.072 0.000 0.983 55 N HN 0.607 nan 8.380 nan 0.000 0.544 56 V N -0.769 119.115 119.914 -0.051 0.000 2.867 56 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 56 V C 2.058 177.953 176.094 -0.331 0.000 1.099 56 V CA 2.175 64.263 62.300 -0.354 0.000 1.122 56 V CB -0.549 31.182 31.823 -0.154 0.000 0.708 56 V HN 0.594 nan 8.190 nan 0.000 0.490 57 A N -0.073 122.644 122.820 -0.173 0.000 1.948 57 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 57 A C 1.508 179.006 177.584 -0.143 0.000 1.177 57 A CA 1.970 53.925 52.037 -0.136 0.000 0.636 57 A CB -0.312 18.642 19.000 -0.077 0.000 0.815 57 A HN 0.654 nan 8.150 nan 0.000 0.449 58 D N -1.218 119.097 120.400 -0.141 0.000 2.404 58 D HA 0.404 5.044 4.640 -0.000 0.000 0.267 58 D C 0.762 176.974 176.300 -0.146 0.000 1.194 58 D CA -0.525 53.411 54.000 -0.107 0.000 0.910 58 D CB -0.125 40.651 40.800 -0.041 0.000 1.090 58 D HN 0.231 nan 8.370 nan 0.000 0.511 59 I N 2.232 122.647 120.570 -0.258 0.000 2.300 59 I HA -0.340 3.830 4.170 -0.000 0.000 0.252 59 I C 1.567 177.744 176.117 0.100 0.000 1.119 59 I CA 1.236 62.347 61.300 -0.314 0.000 1.384 59 I CB -0.199 37.675 38.000 -0.210 0.000 1.062 59 I HN 0.403 nan 8.210 nan 0.000 0.426 60 N N 0.469 119.205 118.700 0.059 0.000 2.383 60 N HA -0.062 4.678 4.740 -0.000 0.000 0.192 60 N C 0.566 176.131 175.510 0.092 0.000 1.141 60 N CA 0.057 53.162 53.050 0.092 0.000 0.851 60 N CB -0.190 38.329 38.487 0.053 0.000 0.976 60 N HN 0.264 nan 8.380 nan 0.000 0.465 61 S N -0.338 115.424 115.700 0.103 0.000 2.593 61 S HA 0.255 4.725 4.470 -0.000 0.000 0.269 61 S C -1.220 173.448 174.600 0.115 0.000 1.334 61 S CA -1.116 57.139 58.200 0.092 0.000 1.015 61 S CB 1.328 64.578 63.200 0.083 0.000 0.912 61 S HN 0.021 nan 8.310 nan 0.000 0.541 62 P HA -0.116 nan 4.420 nan 0.000 0.215 62 P C 1.005 178.355 177.300 0.084 0.000 1.157 62 P CA 1.340 64.483 63.100 0.072 0.000 0.863 62 P CB -0.051 31.680 31.700 0.051 0.000 0.787 63 E N -0.586 119.669 120.200 0.092 0.000 2.086 63 E HA -0.196 4.154 4.350 -0.000 0.000 0.200 63 E C 1.909 178.590 176.600 0.136 0.000 1.012 63 E CA 1.279 57.739 56.400 0.101 0.000 0.812 63 E CB -1.261 28.498 29.700 0.098 0.000 0.743 63 E HN 0.241 nan 8.360 nan 0.000 0.453 64 F N 1.131 121.091 119.950 0.016 0.000 2.128 64 F HA -0.113 4.414 4.527 -0.000 0.000 0.295 64 F C 2.236 178.045 175.800 0.016 0.000 1.100 64 F CA 1.430 59.429 58.000 -0.001 0.000 1.260 64 F CB -0.244 38.727 39.000 -0.049 0.000 1.009 64 F HN -0.038 nan 8.300 nan 0.000 0.476 65 Q N -0.124 119.721 119.800 0.076 0.000 2.112 65 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 65 Q C 2.461 178.420 176.000 -0.069 0.000 0.987 65 Q CA 1.590 57.390 55.803 -0.005 0.000 0.858 65 Q CB -0.902 27.875 28.738 0.065 0.000 0.905 65 Q HN 0.604 nan 8.270 nan 0.000 0.420 66 G N -0.247 108.541 108.800 -0.021 0.000 2.440 66 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 66 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 66 G C 1.039 175.905 174.900 -0.058 0.000 1.154 66 G CA 1.414 46.508 45.100 -0.010 0.000 0.767 66 G HN 0.459 nan 8.290 nan 0.000 0.552 67 H N 0.479 119.421 119.070 -0.213 0.000 2.267 67 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 67 H C 2.594 177.731 175.328 -0.319 0.000 1.080 67 H CA 2.024 57.908 56.048 -0.274 0.000 1.278 67 H CB -0.460 29.045 29.762 -0.429 0.000 1.365 67 H HN 0.082 nan 8.280 nan 0.000 0.489 68 V N 0.161 119.686 119.914 -0.649 0.000 2.250 68 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 68 V C 2.733 178.712 176.094 -0.193 0.000 1.060 68 V CA 1.871 63.897 62.300 -0.456 0.000 1.030 68 V CB -0.971 30.656 31.823 -0.326 0.000 0.643 68 V HN 0.389 nan 8.190 nan 0.000 0.445 69 V N -0.460 119.391 119.914 -0.104 0.000 2.287 69 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 69 V C 2.588 178.685 176.094 0.005 0.000 1.053 69 V CA 2.448 64.769 62.300 0.035 0.000 1.027 69 V CB -0.826 31.046 31.823 0.082 0.000 0.646 69 V HN 0.422 nan 8.190 nan 0.000 0.447 70 R N -0.422 120.035 120.500 -0.073 0.000 2.117 70 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 70 R C 2.142 178.391 176.300 -0.084 0.000 1.143 70 R CA 1.647 57.713 56.100 -0.056 0.000 0.968 70 R CB -0.625 29.631 30.300 -0.074 0.000 0.863 70 R HN 0.457 nan 8.270 nan 0.000 0.444 71 V N 0.417 120.225 119.914 -0.176 0.000 2.295 71 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 71 V C 2.282 178.281 176.094 -0.158 0.000 1.049 71 V CA 1.629 63.852 62.300 -0.128 0.000 1.024 71 V CB -0.405 31.364 31.823 -0.091 0.000 0.648 71 V HN 0.277 nan 8.190 nan 0.000 0.447 72 M N 0.752 120.238 119.600 -0.191 0.000 2.065 72 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 72 M C 2.425 178.385 176.300 -0.567 0.000 1.069 72 M CA 2.273 57.315 55.300 -0.431 0.000 1.110 72 M CB -2.175 30.168 32.600 -0.428 0.000 1.328 72 M HN 0.430 nan 8.290 nan 0.000 0.405 73 G N 0.080 108.746 108.800 -0.224 0.000 2.529 73 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 73 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 73 G C 1.614 176.481 174.900 -0.055 0.000 1.177 73 G CA 1.516 46.621 45.100 0.009 0.000 0.773 73 G HN 0.567 nan 8.290 nan 0.000 0.573 74 G N 0.746 109.507 108.800 -0.066 0.000 2.480 74 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 74 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 74 G C 1.762 176.583 174.900 -0.131 0.000 1.200 74 G CA 1.108 46.180 45.100 -0.047 0.000 0.782 74 G HN 0.413 nan 8.290 nan 0.000 0.554 75 L N 1.074 122.153 121.223 -0.239 0.000 2.043 75 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 75 L C 2.232 178.816 176.870 -0.477 0.000 1.075 75 L CA 2.621 57.229 54.840 -0.386 0.000 0.752 75 L CB -0.744 40.995 42.059 -0.533 0.000 0.891 75 L HN 0.301 nan 8.230 nan 0.000 0.432 76 D N -0.594 119.597 120.400 -0.348 0.000 2.088 76 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 76 D C 2.265 178.557 176.300 -0.013 0.000 0.992 76 D CA 1.941 55.920 54.000 -0.035 0.000 0.831 76 D CB -0.210 40.779 40.800 0.314 0.000 0.973 76 D HN 0.426 nan 8.370 nan 0.000 0.447 77 I N 0.009 120.590 120.570 0.017 0.000 2.147 77 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 77 I C 2.482 178.580 176.117 -0.032 0.000 1.059 77 I CA 0.971 62.285 61.300 0.022 0.000 1.320 77 I CB -0.354 37.659 38.000 0.021 0.000 1.021 77 I HN 0.172 nan 8.210 nan 0.000 0.415 78 L N 0.224 121.392 121.223 -0.091 0.000 1.961 78 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 78 L C 2.506 179.287 176.870 -0.148 0.000 1.075 78 L CA 1.556 56.328 54.840 -0.112 0.000 0.749 78 L CB -0.496 41.481 42.059 -0.136 0.000 0.890 78 L HN 0.132 nan 8.230 nan 0.000 0.433 79 I N 0.133 120.549 120.570 -0.256 0.000 2.147 79 I HA -0.423 3.747 4.170 -0.000 0.000 0.245 79 I C 2.064 178.096 176.117 -0.141 0.000 1.059 79 I CA 1.996 63.121 61.300 -0.290 0.000 1.320 79 I CB -0.469 37.206 38.000 -0.542 0.000 1.021 79 I HN 0.398 nan 8.210 nan 0.000 0.415 80 N N 0.350 119.017 118.700 -0.055 0.000 2.188 80 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 80 N C 1.374 176.881 175.510 -0.005 0.000 1.018 80 N CA 1.190 54.251 53.050 0.019 0.000 0.858 80 N CB -0.123 38.419 38.487 0.092 0.000 0.989 80 N HN 0.336 nan 8.380 nan 0.000 0.426 81 A N 0.007 122.814 122.820 -0.022 0.000 2.359 81 A HA 0.185 4.505 4.320 -0.000 0.000 0.240 81 A C 1.495 179.055 177.584 -0.040 0.000 1.306 81 A CA -0.070 51.953 52.037 -0.022 0.000 0.898 81 A CB -0.556 18.433 19.000 -0.017 0.000 0.956 81 A HN 0.231 nan 8.150 nan 0.000 0.497 82 L N -1.217 119.971 121.223 -0.060 0.000 2.275 82 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 82 L C 1.994 178.829 176.870 -0.058 0.000 1.119 82 L CA 1.471 56.266 54.840 -0.075 0.000 0.790 82 L CB -0.108 41.885 42.059 -0.111 0.000 0.919 82 L HN 0.427 nan 8.230 nan 0.000 0.443 83 D N -0.644 119.730 120.400 -0.043 0.000 2.249 83 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 83 D C 0.826 177.109 176.300 -0.027 0.000 0.962 83 D CA 0.524 54.503 54.000 -0.034 0.000 0.860 83 D CB 0.236 41.021 40.800 -0.025 0.000 0.955 83 D HN 0.013 nan 8.370 nan 0.000 0.505 84 D N 0.739 121.124 120.400 -0.024 0.000 2.557 84 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 84 D C 1.715 178.001 176.300 -0.022 0.000 1.154 84 D CA -0.277 53.711 54.000 -0.020 0.000 0.985 84 D CB -0.315 40.476 40.800 -0.014 0.000 1.010 84 D HN 0.311 nan 8.370 nan 0.000 0.516 85 I N 3.266 123.821 120.570 -0.025 0.000 2.143 85 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 85 I C -0.938 175.166 176.117 -0.021 0.000 1.068 85 I CA 1.405 62.689 61.300 -0.026 0.000 1.326 85 I CB -0.471 37.514 38.000 -0.025 0.000 1.028 85 I HN 0.218 nan 8.210 nan 0.000 0.412 86 P HA -0.075 nan 4.420 nan 0.000 0.221 86 P C 1.483 178.776 177.300 -0.012 0.000 1.150 86 P CA 1.602 64.694 63.100 -0.013 0.000 0.800 86 P CB -0.120 31.573 31.700 -0.011 0.000 0.787 87 T N 0.278 114.824 114.554 -0.014 0.000 2.937 87 T HA -0.009 4.341 4.350 -0.000 0.000 0.260 87 T C 1.735 176.426 174.700 -0.014 0.000 1.051 87 T CA 0.322 62.414 62.100 -0.013 0.000 1.141 87 T CB -0.747 68.113 68.868 -0.013 0.000 0.879 87 T HN -0.034 nan 8.240 nan 0.000 0.459 88 L N 1.807 123.019 121.223 -0.018 0.000 2.187 88 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 88 L C 2.221 179.082 176.870 -0.015 0.000 1.100 88 L CA 1.606 56.432 54.840 -0.022 0.000 0.765 88 L CB -0.594 41.445 42.059 -0.033 0.000 0.904 88 L HN 0.084 nan 8.230 nan 0.000 0.437 89 E N -0.435 119.758 120.200 -0.013 0.000 2.012 89 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 89 E C 2.233 178.836 176.600 0.004 0.000 1.007 89 E CA 1.678 58.073 56.400 -0.008 0.000 0.816 89 E CB -0.809 28.886 29.700 -0.008 0.000 0.762 89 E HN 0.462 nan 8.360 nan 0.000 0.451 90 S N 0.843 116.547 115.700 0.006 0.000 2.374 90 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 90 S C 1.919 176.541 174.600 0.037 0.000 1.037 90 S CA 1.580 59.791 58.200 0.018 0.000 1.024 90 S CB -0.239 62.961 63.200 -0.000 0.000 0.861 90 S HN 0.118 nan 8.310 nan 0.000 0.456 91 M N 1.373 120.984 119.600 0.018 0.000 2.163 91 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 91 M C 1.836 178.177 176.300 0.067 0.000 1.071 91 M CA 1.607 56.925 55.300 0.030 0.000 1.093 91 M CB -1.156 31.446 32.600 0.004 0.000 1.285 91 M HN 0.278 nan 8.290 nan 0.000 0.420 92 L N -0.925 120.317 121.223 0.032 0.000 1.955 92 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 92 L C 2.111 179.004 176.870 0.038 0.000 1.072 92 L CA 1.534 56.386 54.840 0.019 0.000 0.755 92 L CB -1.467 40.584 42.059 -0.013 0.000 0.888 92 L HN 0.232 nan 8.230 nan 0.000 0.432 93 D N -0.829 119.594 120.400 0.039 0.000 2.192 93 D HA -0.284 4.356 4.640 -0.000 0.000 0.189 93 D C 1.994 178.343 176.300 0.081 0.000 1.007 93 D CA 2.050 56.078 54.000 0.045 0.000 0.859 93 D CB -0.404 40.426 40.800 0.051 0.000 0.936 93 D HN 0.408 nan 8.370 nan 0.000 0.447 94 H N 0.132 119.214 119.070 0.020 0.000 2.254 94 H HA -0.050 4.506 4.556 -0.000 0.000 0.294 94 H C 2.330 177.700 175.328 0.070 0.000 1.071 94 H CA 1.563 57.634 56.048 0.039 0.000 1.228 94 H CB -0.679 29.105 29.762 0.037 0.000 1.358 94 H HN 0.057 nan 8.280 nan 0.000 0.495 95 L N -0.301 121.021 121.223 0.166 0.000 2.051 95 L HA -0.313 4.027 4.340 -0.000 0.000 0.214 95 L C 2.799 179.766 176.870 0.162 0.000 1.076 95 L CA 1.200 56.144 54.840 0.173 0.000 0.758 95 L CB -0.763 41.384 42.059 0.145 0.000 0.890 95 L HN 0.481 nan 8.230 nan 0.000 0.433 96 A N 0.289 123.133 122.820 0.040 0.000 1.849 96 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 96 A C 2.426 180.029 177.584 0.032 0.000 1.202 96 A CA 2.062 54.092 52.037 -0.011 0.000 0.629 96 A CB -1.569 17.405 19.000 -0.045 0.000 0.834 96 A HN 0.447 nan 8.150 nan 0.000 0.447 97 G N -0.946 107.849 108.800 -0.009 0.000 2.529 97 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 97 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 97 G C 1.568 176.448 174.900 -0.032 0.000 1.177 97 G CA 1.194 46.273 45.100 -0.036 0.000 0.773 97 G HN 0.680 nan 8.290 nan 0.000 0.573 98 Q N -0.806 118.962 119.800 -0.054 0.000 2.234 98 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 98 Q C 2.242 178.222 176.000 -0.034 0.000 0.980 98 Q CA 1.490 57.261 55.803 -0.053 0.000 0.869 98 Q CB -0.097 28.613 28.738 -0.046 0.000 0.912 98 Q HN 0.698 nan 8.270 nan 0.000 0.436 99 H N -0.932 118.147 119.070 0.015 0.000 2.476 99 H HA 0.194 4.750 4.556 -0.000 0.000 0.292 99 H C 1.874 177.211 175.328 0.015 0.000 1.019 99 H CA 0.792 56.875 56.048 0.058 0.000 1.330 99 H CB -0.027 29.808 29.762 0.121 0.000 1.451 99 H HN 0.238 nan 8.280 nan 0.000 0.535 100 A N 0.466 123.347 122.820 0.102 0.000 2.032 100 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 100 A C 2.355 179.950 177.584 0.017 0.000 1.165 100 A CA 1.729 53.788 52.037 0.036 0.000 0.645 100 A CB -0.926 18.077 19.000 0.005 0.000 0.807 100 A HN 0.326 nan 8.150 nan 0.000 0.453 101 V N -0.025 119.891 119.914 0.004 0.000 3.041 101 V HA 0.012 4.132 4.120 -0.000 0.000 0.260 101 V C 0.453 176.534 176.094 -0.021 0.000 1.105 101 V CA 0.516 62.808 62.300 -0.014 0.000 1.125 101 V CB -0.646 31.161 31.823 -0.026 0.000 0.730 101 V HN 0.409 nan 8.190 nan 0.000 0.479 102 R N 2.537 123.022 120.500 -0.025 0.000 2.325 102 R HA 0.201 4.541 4.340 -0.000 0.000 0.323 102 R C -0.523 175.762 176.300 -0.025 0.000 1.177 102 R CA -0.264 55.809 56.100 -0.044 0.000 1.018 102 R CB -0.562 29.689 30.300 -0.081 0.000 1.070 102 R HN 0.430 nan 8.270 nan 0.000 0.495 103 D N 1.564 121.948 120.400 -0.028 0.000 2.451 103 D HA 0.107 4.747 4.640 -0.000 0.000 0.254 103 D C 1.275 177.560 176.300 -0.025 0.000 1.204 103 D CA 1.113 55.102 54.000 -0.020 0.000 0.896 103 D CB 0.983 41.771 40.800 -0.021 0.000 1.136 103 D HN 0.781 nan 8.370 nan 0.000 0.499 104 G N 1.334 110.130 108.800 -0.006 0.000 2.617 104 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.197 104 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.197 104 G C 0.404 175.320 174.900 0.027 0.000 1.017 104 G CA -0.084 45.014 45.100 -0.004 0.000 0.713 104 G HN 0.628 nan 8.290 nan 0.000 0.481 105 V N 1.524 121.468 119.914 0.050 0.000 2.485 105 V HA 0.603 4.723 4.120 -0.000 0.000 0.287 105 V C 0.542 176.715 176.094 0.130 0.000 1.022 105 V CA 0.656 63.036 62.300 0.134 0.000 1.067 105 V CB 0.677 32.640 31.823 0.234 0.000 0.967 105 V HN 0.748 nan 8.190 nan 0.000 0.479 106 T N 3.950 118.593 114.554 0.148 0.000 2.907 106 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 106 T C 1.315 176.091 174.700 0.127 0.000 1.004 106 T CA 0.188 62.353 62.100 0.110 0.000 1.063 106 T CB 1.341 70.265 68.868 0.094 0.000 0.992 106 T HN 1.166 nan 8.240 nan 0.000 0.483 107 G N 1.610 110.438 108.800 0.046 0.000 2.653 107 G HA2 0.176 4.136 3.960 -0.000 0.000 0.212 107 G HA3 0.176 4.136 3.960 -0.000 0.000 0.212 107 G C 1.079 176.020 174.900 0.069 0.000 1.138 107 G CA 0.581 45.678 45.100 -0.005 0.000 0.782 107 G HN 0.933 nan 8.290 nan 0.000 0.535 108 A N -0.417 122.472 122.820 0.115 0.000 2.382 108 A HA 0.521 4.841 4.320 -0.000 0.000 0.228 108 A C 2.313 179.995 177.584 0.163 0.000 1.217 108 A CA 1.070 53.179 52.037 0.120 0.000 0.923 108 A CB 0.025 19.072 19.000 0.079 0.000 0.979 108 A HN 0.302 nan 8.150 nan 0.000 0.515 109 G N -0.363 108.572 108.800 0.224 0.000 2.422 109 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 109 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 109 G C 1.234 176.245 174.900 0.185 0.000 1.146 109 G CA 1.161 46.391 45.100 0.217 0.000 0.769 109 G HN 0.369 nan 8.290 nan 0.000 0.547 110 F N 0.516 120.488 119.950 0.036 0.000 2.146 110 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 110 F C 2.945 178.743 175.800 -0.004 0.000 1.096 110 F CA 1.277 59.279 58.000 0.003 0.000 1.275 110 F CB -0.630 38.353 39.000 -0.028 0.000 1.008 110 F HN 0.080 nan 8.300 nan 0.000 0.480 111 Q N 0.379 120.292 119.800 0.188 0.000 2.096 111 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 111 Q C 2.255 178.286 176.000 0.053 0.000 0.993 111 Q CA 1.747 57.610 55.803 0.099 0.000 0.862 111 Q CB -0.620 28.166 28.738 0.080 0.000 0.915 111 Q HN 0.412 nan 8.270 nan 0.000 0.416 112 L N -0.948 120.304 121.223 0.048 0.000 1.989 112 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 112 L C 2.359 179.204 176.870 -0.042 0.000 1.071 112 L CA 1.352 56.200 54.840 0.014 0.000 0.749 112 L CB -0.569 41.513 42.059 0.038 0.000 0.890 112 L HN 0.377 nan 8.230 nan 0.000 0.431 113 M N 0.366 119.911 119.600 -0.092 0.000 2.088 113 M HA -0.263 4.217 4.480 -0.000 0.000 0.256 113 M C 2.290 178.506 176.300 -0.140 0.000 1.071 113 M CA 2.241 57.426 55.300 -0.192 0.000 1.097 113 M CB -0.662 31.742 32.600 -0.326 0.000 1.315 113 M HN 0.231 nan 8.290 nan 0.000 0.406 114 A N -1.003 121.775 122.820 -0.070 0.000 1.859 114 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 114 A C 2.233 179.797 177.584 -0.033 0.000 1.209 114 A CA 3.081 55.102 52.037 -0.026 0.000 0.639 114 A CB -1.711 17.305 19.000 0.028 0.000 0.835 114 A HN 0.628 nan 8.150 nan 0.000 0.450 115 T N -0.258 114.284 114.554 -0.020 0.000 2.721 115 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 115 T C 1.827 176.492 174.700 -0.057 0.000 1.038 115 T CA 1.734 63.821 62.100 -0.022 0.000 1.145 115 T CB -0.619 68.243 68.868 -0.010 0.000 0.858 115 T HN 0.205 nan 8.240 nan 0.000 0.459 116 V N 1.230 121.092 119.914 -0.087 0.000 2.244 116 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 116 V C 2.514 178.517 176.094 -0.152 0.000 1.042 116 V CA 1.515 63.741 62.300 -0.123 0.000 1.006 116 V CB -0.755 30.969 31.823 -0.166 0.000 0.641 116 V HN 0.424 nan 8.190 nan 0.000 0.446 117 L N -0.928 120.198 121.223 -0.162 0.000 2.013 117 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 117 L C 2.703 179.434 176.870 -0.232 0.000 1.073 117 L CA 1.538 56.264 54.840 -0.190 0.000 0.753 117 L CB -0.552 41.418 42.059 -0.149 0.000 0.890 117 L HN 0.306 nan 8.230 nan 0.000 0.432 118 M N -0.209 119.308 119.600 -0.138 0.000 2.117 118 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 118 M C 2.234 178.432 176.300 -0.170 0.000 1.065 118 M CA 1.833 57.075 55.300 -0.097 0.000 1.114 118 M CB -0.994 31.617 32.600 0.019 0.000 1.361 118 M HN 0.435 nan 8.290 nan 0.000 0.408 119 E N -0.668 119.447 120.200 -0.142 0.000 2.358 119 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 119 E C 1.460 177.944 176.600 -0.193 0.000 1.010 119 E CA 1.405 57.724 56.400 -0.135 0.000 0.856 119 E CB -0.142 29.506 29.700 -0.086 0.000 0.795 119 E HN 0.503 nan 8.360 nan 0.000 0.504 120 S N -0.588 114.964 115.700 -0.247 0.000 2.559 120 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 120 S C 1.625 176.012 174.600 -0.356 0.000 1.030 120 S CA -0.422 57.628 58.200 -0.251 0.000 0.956 120 S CB 0.169 63.260 63.200 -0.183 0.000 0.900 120 S HN 0.069 nan 8.310 nan 0.000 0.510 121 L N 3.225 124.118 121.223 -0.549 0.000 2.046 121 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 121 L C -0.887 175.486 176.870 -0.828 0.000 1.077 121 L CA 1.451 55.855 54.840 -0.726 0.000 0.747 121 L CB -1.352 40.058 42.059 -1.082 0.000 0.896 121 L HN 0.231 nan 8.230 nan 0.000 0.432 122 P HA -0.191 nan 4.420 nan 0.000 0.223 122 P C 1.180 178.302 177.300 -0.296 0.000 1.144 122 P CA 1.097 63.798 63.100 -0.664 0.000 0.783 122 P CB 0.028 31.435 31.700 -0.488 0.000 0.771 123 Q N -0.096 119.537 119.800 -0.278 0.000 2.083 123 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 123 Q C 2.289 178.212 176.000 -0.127 0.000 0.969 123 Q CA 1.697 57.403 55.803 -0.161 0.000 0.838 123 Q CB -0.673 27.978 28.738 -0.144 0.000 0.900 123 Q HN 0.343 nan 8.270 nan 0.000 0.436 124 V N -2.563 117.260 119.914 -0.152 0.000 2.795 124 V HA 0.120 4.240 4.120 -0.000 0.000 0.243 124 V C 1.478 177.531 176.094 -0.068 0.000 1.069 124 V CA -0.012 62.229 62.300 -0.098 0.000 1.089 124 V CB -0.445 31.323 31.823 -0.093 0.000 0.756 124 V HN -0.135 nan 8.190 nan 0.000 0.471 125 V N 1.900 121.763 119.914 -0.086 0.000 2.924 125 V HA 0.128 4.248 4.120 -0.000 0.000 0.305 125 V C 1.576 177.711 176.094 0.068 0.000 1.073 125 V CA 0.113 62.433 62.300 0.033 0.000 1.098 125 V CB 1.062 32.969 31.823 0.139 0.000 1.000 125 V HN 0.461 nan 8.190 nan 0.000 0.484 126 E N 3.329 123.594 120.200 0.108 0.000 1.983 126 E HA -0.030 4.320 4.350 -0.000 0.000 0.202 126 E C 1.555 178.230 176.600 0.124 0.000 0.944 126 E CA 1.146 57.602 56.400 0.093 0.000 0.903 126 E CB -0.403 29.346 29.700 0.082 0.000 0.843 126 E HN 0.834 nan 8.360 nan 0.000 0.542 127 G N 1.353 110.233 108.800 0.134 0.000 3.574 127 G HA2 0.084 4.044 3.960 -0.000 0.000 0.262 127 G HA3 0.084 4.044 3.960 -0.000 0.000 0.262 127 G C -0.135 174.872 174.900 0.179 0.000 1.231 127 G CA -0.503 44.675 45.100 0.129 0.000 1.608 127 G HN 0.061 nan 8.290 nan 0.000 0.628 128 F N 1.671 121.660 119.950 0.066 0.000 2.517 128 F HA -0.071 4.456 4.527 -0.000 0.000 0.398 128 F C 0.467 176.331 175.800 0.105 0.000 1.005 128 F CA 0.006 58.052 58.000 0.076 0.000 1.221 128 F CB 0.620 39.601 39.000 -0.031 0.000 0.936 128 F HN 0.262 nan 8.300 nan 0.000 0.557 129 N N 8.533 126.890 118.700 -0.571 0.000 2.626 129 N HA 0.269 5.009 4.740 -0.000 0.000 0.242 129 N C -1.953 173.183 175.510 -0.623 0.000 1.005 129 N CA -2.225 50.587 53.050 -0.398 0.000 0.905 129 N CB 1.334 39.749 38.487 -0.120 0.000 1.128 129 N HN 0.270 nan 8.380 nan 0.000 0.512 130 P HA -0.103 nan 4.420 nan 0.000 0.216 130 P C 0.452 177.725 177.300 -0.046 0.000 1.150 130 P CA 1.043 63.999 63.100 -0.238 0.000 0.837 130 P CB 0.743 32.460 31.700 0.028 0.000 0.786 131 D N 0.409 120.779 120.400 -0.049 0.000 2.078 131 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 131 D C 2.314 178.606 176.300 -0.014 0.000 0.990 131 D CA 1.852 55.843 54.000 -0.015 0.000 0.827 131 D CB -1.050 39.738 40.800 -0.021 0.000 0.975 131 D HN 0.050 nan 8.370 nan 0.000 0.451 132 A N 0.014 122.806 122.820 -0.046 0.000 1.917 132 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 132 A C 2.221 179.744 177.584 -0.100 0.000 1.182 132 A CA 1.624 53.608 52.037 -0.089 0.000 0.633 132 A CB -1.308 17.614 19.000 -0.129 0.000 0.819 132 A HN 0.344 nan 8.150 nan 0.000 0.448 133 W N -0.499 120.706 121.300 -0.158 0.000 2.355 133 W HA -0.035 4.625 4.660 -0.000 0.000 0.309 133 W C 2.852 179.346 176.519 -0.041 0.000 1.206 133 W CA 1.758 59.048 57.345 -0.090 0.000 1.284 133 W CB -0.349 29.054 29.460 -0.094 0.000 1.145 133 W HN 0.392 nan 8.180 nan 0.000 0.502 134 A N -0.495 122.440 122.820 0.191 0.000 1.877 134 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 134 A C 2.026 179.642 177.584 0.054 0.000 1.186 134 A CA 2.264 54.373 52.037 0.120 0.000 0.620 134 A CB -1.215 17.835 19.000 0.083 0.000 0.822 134 A HN 0.172 nan 8.150 nan 0.000 0.443 135 S N -1.100 114.609 115.700 0.016 0.000 2.370 135 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 135 S C 1.908 176.485 174.600 -0.038 0.000 1.033 135 S CA 1.593 59.783 58.200 -0.017 0.000 1.011 135 S CB -0.591 62.588 63.200 -0.034 0.000 0.852 135 S HN 0.725 nan 8.310 nan 0.000 0.457 136 c N 0.406 118.963 118.600 -0.072 0.000 2.507 136 c HA 0.275 4.845 4.570 -0.000 0.000 0.280 136 c C 2.462 176.508 174.090 -0.074 0.000 1.345 136 c CA -0.249 56.015 56.329 -0.109 0.000 1.736 136 c CB -1.254 41.126 42.510 -0.217 0.000 2.060 136 c HN 0.521 nan 8.230 nan 0.000 0.498 137 L N 1.287 122.503 121.223 -0.013 0.000 1.976 137 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 137 L C 2.808 179.695 176.870 0.029 0.000 1.071 137 L CA 1.814 56.680 54.840 0.042 0.000 0.746 137 L CB -0.530 41.633 42.059 0.175 0.000 0.890 137 L HN 0.321 nan 8.230 nan 0.000 0.432 138 A N -0.305 122.537 122.820 0.037 0.000 1.978 138 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 138 A C 2.263 179.848 177.584 0.002 0.000 1.170 138 A CA 1.680 53.732 52.037 0.025 0.000 0.636 138 A CB -1.391 17.624 19.000 0.025 0.000 0.810 138 A HN 0.567 nan 8.150 nan 0.000 0.448 139 G N 0.776 109.568 108.800 -0.013 0.000 2.446 139 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 139 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 139 G C 1.491 176.372 174.900 -0.031 0.000 1.168 139 G CA 1.400 46.484 45.100 -0.027 0.000 0.771 139 G HN 0.898 nan 8.290 nan 0.000 0.551 140 I N -2.217 118.333 120.570 -0.033 0.000 3.228 140 I HA 0.439 4.609 4.170 -0.000 0.000 0.279 140 I C 2.686 178.793 176.117 -0.016 0.000 1.221 140 I CA 0.832 62.111 61.300 -0.035 0.000 1.458 140 I CB -0.093 37.877 38.000 -0.050 0.000 1.105 140 I HN 0.098 nan 8.210 nan 0.000 0.445 141 A N 1.921 124.750 122.820 0.015 0.000 1.972 141 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 141 A C 2.530 180.106 177.584 -0.012 0.000 1.169 141 A CA 1.867 53.947 52.037 0.072 0.000 0.635 141 A CB -0.766 18.296 19.000 0.103 0.000 0.810 141 A HN 0.580 nan 8.150 nan 0.000 0.446 142 A N -0.484 122.318 122.820 -0.030 0.000 1.968 142 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 142 A C 2.402 179.930 177.584 -0.092 0.000 1.169 142 A CA 1.708 53.709 52.037 -0.061 0.000 0.638 142 A CB -0.702 18.277 19.000 -0.037 0.000 0.812 142 A HN 0.928 nan 8.150 nan 0.000 0.446 143 A N -0.143 122.630 122.820 -0.079 0.000 1.930 143 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 143 A C 2.066 179.578 177.584 -0.119 0.000 1.176 143 A CA 1.130 53.118 52.037 -0.081 0.000 0.632 143 A CB -0.472 18.495 19.000 -0.055 0.000 0.819 143 A HN 0.441 nan 8.150 nan 0.000 0.445 144 I N 0.928 121.410 120.570 -0.147 0.000 2.179 144 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 144 I C 1.266 177.138 176.117 -0.410 0.000 1.088 144 I CA 1.405 62.574 61.300 -0.219 0.000 1.357 144 I CB -0.219 37.681 38.000 -0.167 0.000 1.051 144 I HN 0.394 nan 8.210 nan 0.000 0.409 145 S N -0.097 115.267 115.700 -0.559 0.000 3.869 145 S HA 0.212 4.682 4.470 -0.000 0.000 0.241 145 S C 0.343 174.765 174.600 -0.296 0.000 1.363 145 S CA -0.495 57.337 58.200 -0.613 0.000 0.894 145 S CB 0.582 63.320 63.200 -0.769 0.000 1.519 145 S HN 0.125 nan 8.310 nan 0.000 0.470 146 S N 2.231 117.805 115.700 -0.210 0.000 2.460 146 S HA 0.695 5.165 4.470 -0.000 0.000 0.211 146 S C -0.186 174.356 174.600 -0.096 0.000 1.312 146 S CA -0.121 58.004 58.200 -0.124 0.000 1.256 146 S CB -0.474 62.672 63.200 -0.091 0.000 1.086 146 S HN 1.166 nan 8.310 nan 0.000 0.507 147 A N 2.419 125.178 122.820 -0.103 0.000 2.541 147 A HA 0.537 4.857 4.320 -0.000 0.000 0.312 147 A C -0.902 176.647 177.584 -0.060 0.000 1.025 147 A CA -0.613 51.385 52.037 -0.066 0.000 0.887 147 A CB 0.169 19.139 19.000 -0.050 0.000 1.189 147 A HN 0.608 nan 8.150 nan 0.000 0.377 148 L N 0.000 121.202 121.223 -0.035 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 148 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502