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 1iih_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 K N 2.494 122.904 120.400 0.015 0.000 2.313 3 K HA 0.751 5.069 4.320 -0.002 0.000 0.235 3 K C -2.371 174.260 176.600 0.051 0.000 1.035 3 K CA -1.987 54.314 56.287 0.024 0.000 0.868 3 K CB 0.472 32.982 32.500 0.017 0.000 1.232 3 K HN 0.290 nan 8.250 nan 0.000 0.459 4 P HA 0.038 nan 4.420 nan 0.000 0.302 4 P C -1.075 176.281 177.300 0.094 0.000 1.307 4 P CA -0.684 62.459 63.100 0.072 0.000 0.754 4 P CB 0.344 32.088 31.700 0.073 0.000 1.298 5 Q N 1.130 120.983 119.800 0.089 0.000 2.239 5 Q HA 0.063 4.401 4.340 -0.002 0.000 0.286 5 Q C -1.857 174.203 176.000 0.101 0.000 1.102 5 Q CA -1.241 54.615 55.803 0.088 0.000 0.936 5 Q CB -0.072 28.709 28.738 0.073 0.000 1.127 5 Q HN 0.202 nan 8.270 nan 0.000 0.380 6 P HA 0.115 nan 4.420 nan 0.000 0.272 6 P C -0.718 176.601 177.300 0.032 0.000 1.240 6 P CA 0.213 63.371 63.100 0.098 0.000 0.791 6 P CB 0.754 32.489 31.700 0.058 0.000 0.978 7 I N 0.336 120.924 120.570 0.030 0.000 2.498 7 I HA 0.472 4.640 4.170 -0.002 0.000 0.290 7 I C -0.204 175.909 176.117 -0.007 0.000 1.032 7 I CA -0.864 60.435 61.300 -0.001 0.000 1.073 7 I CB 2.095 40.137 38.000 0.070 0.000 1.251 7 I HN 0.263 nan 8.210 nan 0.000 0.426 8 A N 5.319 128.105 122.820 -0.057 0.000 2.316 8 A HA 0.856 5.174 4.320 -0.002 0.000 0.324 8 A C -0.304 177.360 177.584 0.134 0.000 1.375 8 A CA -0.453 51.593 52.037 0.015 0.000 0.882 8 A CB 0.524 19.407 19.000 -0.194 0.000 1.152 8 A HN 0.732 nan 8.150 nan 0.000 0.512 9 A N 2.044 124.988 122.820 0.208 0.000 2.304 9 A HA 0.762 5.081 4.320 -0.002 0.000 0.323 9 A C 0.290 177.981 177.584 0.178 0.000 1.195 9 A CA 0.013 52.130 52.037 0.133 0.000 0.826 9 A CB 0.830 19.877 19.000 0.078 0.000 1.184 9 A HN 1.876 nan 8.150 nan 0.000 0.496 10 A N 2.850 125.594 122.820 -0.126 0.000 2.252 10 A HA 0.546 4.864 4.320 -0.002 0.000 0.309 10 A C -0.088 177.303 177.584 -0.323 0.000 1.285 10 A CA -0.574 51.234 52.037 -0.381 0.000 0.900 10 A CB -0.137 18.296 19.000 -0.945 0.000 1.157 10 A HN 0.772 nan 8.150 nan 0.000 0.536 11 N N 2.964 121.592 118.700 -0.121 0.000 2.527 11 N HA 0.164 4.903 4.740 -0.002 0.000 0.236 11 N C 0.150 175.684 175.510 0.040 0.000 0.999 11 N CA -0.693 52.303 53.050 -0.090 0.000 0.935 11 N CB 0.207 38.672 38.487 -0.037 0.000 1.132 11 N HN 0.657 nan 8.380 nan 0.000 0.511 12 W N 3.573 124.825 121.300 -0.080 0.000 2.721 12 W HA 0.077 4.736 4.660 -0.002 0.000 0.245 12 W C 0.992 177.474 176.519 -0.063 0.000 1.276 12 W CA -0.163 57.140 57.345 -0.069 0.000 1.342 12 W CB -0.741 28.681 29.460 -0.064 0.000 1.135 12 W HN 0.567 nan 8.180 nan 0.000 0.654 13 K N -1.291 119.169 120.400 0.099 0.000 2.009 13 K HA -0.350 3.968 4.320 -0.002 0.000 0.262 13 K C 0.272 176.897 176.600 0.042 0.000 1.647 13 K CA 1.344 57.637 56.287 0.011 0.000 0.655 13 K CB -1.640 30.857 32.500 -0.004 0.000 0.797 13 K HN 0.066 nan 8.250 nan 0.000 0.855 14 C N 3.416 122.734 119.300 0.030 0.000 2.328 14 C HA 0.373 4.831 4.460 -0.002 0.000 0.446 14 C C -0.745 174.271 174.990 0.043 0.000 1.090 14 C CA -0.322 58.717 59.018 0.034 0.000 1.510 14 C CB -2.108 25.645 27.740 0.021 0.000 1.543 14 C HN 0.397 nan 8.230 nan 0.000 0.533 15 N N 1.321 120.059 118.700 0.065 0.000 2.610 15 N HA 0.727 5.465 4.740 -0.002 0.000 0.264 15 N C -0.534 174.987 175.510 0.017 0.000 1.348 15 N CA 0.380 53.445 53.050 0.024 0.000 0.819 15 N CB 2.102 40.577 38.487 -0.021 0.000 1.521 15 N HN 0.846 nan 8.380 nan 0.000 0.497 16 G N 0.043 108.808 108.800 -0.058 0.000 2.484 16 G HA2 0.116 4.074 3.960 -0.002 0.000 0.685 16 G HA3 0.116 4.074 3.960 -0.002 0.000 0.685 16 G C -1.101 173.724 174.900 -0.125 0.000 1.294 16 G CA -0.381 44.601 45.100 -0.196 0.000 0.879 16 G HN 0.841 nan 8.290 nan 0.000 0.646 17 S N -0.246 115.320 115.700 -0.223 0.000 2.599 17 S HA 0.647 5.116 4.470 -0.002 0.000 0.294 17 S C 1.075 175.542 174.600 -0.221 0.000 1.094 17 S CA 0.147 58.269 58.200 -0.131 0.000 0.931 17 S CB 2.161 65.306 63.200 -0.092 0.000 1.093 17 S HN 0.889 nan 8.310 nan 0.000 0.488 18 Q N 0.449 120.181 119.800 -0.113 0.000 2.096 18 Q HA -0.283 4.056 4.340 -0.002 0.000 0.208 18 Q C 1.926 177.839 176.000 -0.145 0.000 0.993 18 Q CA 2.202 57.936 55.803 -0.116 0.000 0.862 18 Q CB -0.410 28.315 28.738 -0.020 0.000 0.915 18 Q HN 0.836 nan 8.270 nan 0.000 0.416 19 Q N 1.104 120.833 119.800 -0.119 0.000 1.967 19 Q HA -0.177 4.161 4.340 -0.002 0.000 0.202 19 Q C 2.193 178.093 176.000 -0.166 0.000 0.985 19 Q CA 2.482 58.214 55.803 -0.118 0.000 0.839 19 Q CB -0.485 28.203 28.738 -0.084 0.000 0.906 19 Q HN 0.409 nan 8.270 nan 0.000 0.423 20 S N -0.423 115.161 115.700 -0.194 0.000 2.383 20 S HA -0.148 4.321 4.470 -0.002 0.000 0.229 20 S C 1.984 176.378 174.600 -0.343 0.000 1.030 20 S CA 1.468 59.524 58.200 -0.240 0.000 1.002 20 S CB -0.615 62.444 63.200 -0.235 0.000 0.829 20 S HN 0.456 nan 8.310 nan 0.000 0.467 21 L N 1.034 121.999 121.223 -0.430 0.000 2.179 21 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 21 L C 2.884 179.529 176.870 -0.375 0.000 1.096 21 L CA 0.875 55.369 54.840 -0.578 0.000 0.779 21 L CB -0.621 41.009 42.059 -0.714 0.000 0.922 21 L HN 0.321 nan 8.230 nan 0.000 0.443 22 S N 0.174 115.719 115.700 -0.259 0.000 2.370 22 S HA -0.197 4.272 4.470 -0.002 0.000 0.226 22 S C 1.815 176.306 174.600 -0.181 0.000 1.033 22 S CA 1.723 59.819 58.200 -0.172 0.000 1.011 22 S CB -0.210 62.918 63.200 -0.121 0.000 0.852 22 S HN 0.587 nan 8.310 nan 0.000 0.457 23 E N 0.965 121.045 120.200 -0.199 0.000 2.072 23 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 23 E C 2.068 178.522 176.600 -0.244 0.000 0.985 23 E CA 0.884 57.175 56.400 -0.183 0.000 0.801 23 E CB -0.537 29.076 29.700 -0.144 0.000 0.750 23 E HN 0.306 nan 8.360 nan 0.000 0.452 24 L N 1.601 122.609 121.223 -0.359 0.000 1.990 24 L HA -0.180 4.159 4.340 -0.002 0.000 0.213 24 L C 2.448 178.885 176.870 -0.721 0.000 1.072 24 L CA 1.635 56.129 54.840 -0.576 0.000 0.755 24 L CB -0.396 41.241 42.059 -0.703 0.000 0.889 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 I N -0.752 119.533 120.570 -0.476 0.000 2.335 25 I HA -0.312 3.857 4.170 -0.002 0.000 0.251 25 I C 1.990 177.994 176.117 -0.188 0.000 1.129 25 I CA 1.207 62.325 61.300 -0.304 0.000 1.402 25 I CB -0.470 37.453 38.000 -0.129 0.000 1.069 25 I HN 0.347 nan 8.210 nan 0.000 0.424 26 D N 0.766 121.068 120.400 -0.164 0.000 2.084 26 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 26 D C 2.229 178.511 176.300 -0.030 0.000 0.990 26 D CA 1.043 54.995 54.000 -0.079 0.000 0.826 26 D CB -0.422 40.335 40.800 -0.072 0.000 0.971 26 D HN 0.248 nan 8.370 nan 0.000 0.453 27 L N 0.132 121.327 121.223 -0.046 0.000 2.051 27 L HA -0.249 4.090 4.340 -0.002 0.000 0.214 27 L C 2.374 179.372 176.870 0.213 0.000 1.076 27 L CA 1.341 56.222 54.840 0.069 0.000 0.758 27 L CB -0.187 41.914 42.059 0.070 0.000 0.890 27 L HN -0.045 nan 8.230 nan 0.000 0.433 28 F N 0.327 120.238 119.950 -0.066 0.000 2.102 28 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 28 F C 2.483 178.151 175.800 -0.220 0.000 1.105 28 F CA 1.126 59.012 58.000 -0.189 0.000 1.239 28 F CB -1.344 37.397 39.000 -0.432 0.000 0.991 28 F HN 0.229 nan 8.300 nan 0.000 0.474 29 N N -0.211 118.524 118.700 0.060 0.000 2.364 29 N HA -0.115 4.624 4.740 -0.002 0.000 0.183 29 N C 1.855 177.496 175.510 0.218 0.000 1.022 29 N CA 1.087 54.217 53.050 0.134 0.000 0.883 29 N CB -0.352 38.167 38.487 0.054 0.000 0.965 29 N HN 0.103 nan 8.380 nan 0.000 0.438 30 S N -0.685 115.106 115.700 0.152 0.000 2.446 30 S HA 0.034 4.503 4.470 -0.002 0.000 0.225 30 S C 0.653 175.351 174.600 0.163 0.000 1.016 30 S CA 0.215 58.496 58.200 0.134 0.000 0.943 30 S CB -0.027 63.228 63.200 0.092 0.000 0.786 30 S HN 0.255 nan 8.310 nan 0.000 0.508 31 T N 3.587 118.245 114.554 0.173 0.000 2.905 31 T HA 0.049 4.397 4.350 -0.002 0.000 0.299 31 T C 0.121 174.947 174.700 0.209 0.000 1.024 31 T CA 0.280 62.469 62.100 0.148 0.000 1.151 31 T CB 0.345 69.274 68.868 0.101 0.000 0.987 31 T HN 0.087 nan 8.240 nan 0.000 0.535 32 S N 3.642 119.430 115.700 0.147 0.000 2.399 32 S HA 0.400 4.869 4.470 -0.002 0.000 0.301 32 S C 0.092 174.765 174.600 0.122 0.000 1.093 32 S CA -0.655 57.630 58.200 0.142 0.000 1.077 32 S CB -0.234 63.021 63.200 0.092 0.000 0.980 32 S HN 0.498 nan 8.310 nan 0.000 0.494 33 I N 3.314 123.974 120.570 0.149 0.000 2.411 33 I HA 0.330 4.498 4.170 -0.002 0.000 0.284 33 I C 0.704 176.866 176.117 0.075 0.000 1.012 33 I CA -0.425 60.928 61.300 0.087 0.000 1.119 33 I CB 1.482 39.483 38.000 0.002 0.000 1.261 33 I HN 0.478 nan 8.210 nan 0.000 0.448 34 N N 2.474 121.244 118.700 0.117 0.000 2.402 34 N HA -0.013 4.725 4.740 -0.002 0.000 0.174 34 N C 0.438 175.997 175.510 0.082 0.000 1.027 34 N CA 0.159 53.268 53.050 0.098 0.000 0.891 34 N CB 0.209 38.754 38.487 0.098 0.000 1.016 34 N HN 0.710 nan 8.380 nan 0.000 0.439 35 H N -1.076 117.988 119.070 -0.010 0.000 2.505 35 H HA 0.315 4.869 4.556 -0.002 0.000 0.358 35 H C -0.776 174.540 175.328 -0.021 0.000 1.304 35 H CA -0.848 55.190 56.048 -0.016 0.000 1.393 35 H CB 0.491 30.237 29.762 -0.027 0.000 1.591 35 H HN -0.187 nan 8.280 nan 0.000 0.595 36 D N 0.846 121.178 120.400 -0.112 0.000 2.422 36 D HA 0.204 4.842 4.640 -0.002 0.000 0.227 36 D C -1.315 174.877 176.300 -0.180 0.000 1.190 36 D CA -0.098 53.828 54.000 -0.123 0.000 0.905 36 D CB 0.133 40.929 40.800 -0.007 0.000 1.034 36 D HN 0.447 nan 8.370 nan 0.000 0.507 37 V N 3.654 123.369 119.914 -0.331 0.000 2.760 37 V HA 0.446 4.565 4.120 -0.002 0.000 0.309 37 V C -1.326 174.617 176.094 -0.251 0.000 1.077 37 V CA -0.794 61.333 62.300 -0.289 0.000 0.910 37 V CB 2.089 33.662 31.823 -0.417 0.000 1.008 37 V HN 0.430 nan 8.190 nan 0.000 0.424 38 Q N 5.078 124.765 119.800 -0.189 0.000 2.303 38 Q HA 0.522 4.860 4.340 -0.002 0.000 0.257 38 Q C -1.038 174.748 176.000 -0.358 0.000 0.941 38 Q CA -0.067 55.593 55.803 -0.239 0.000 0.931 38 Q CB 1.059 29.707 28.738 -0.150 0.000 1.215 38 Q HN 0.901 nan 8.270 nan 0.000 0.437 39 C N 3.877 122.864 119.300 -0.522 0.000 2.319 39 C HA 0.800 5.258 4.460 -0.002 0.000 0.335 39 C C -0.363 174.290 174.990 -0.561 0.000 1.274 39 C CA -0.902 57.699 59.018 -0.695 0.000 1.806 39 C CB 0.496 27.310 27.740 -1.544 0.000 2.329 39 C HN 0.727 nan 8.230 nan 0.000 0.524 40 V N 4.663 124.357 119.914 -0.367 0.000 2.789 40 V HA 0.855 4.974 4.120 -0.002 0.000 0.311 40 V C -1.127 174.833 176.094 -0.223 0.000 1.073 40 V CA -0.274 61.828 62.300 -0.330 0.000 0.921 40 V CB 2.113 33.640 31.823 -0.494 0.000 1.009 40 V HN 0.650 nan 8.190 nan 0.000 0.426 41 V N 6.185 125.957 119.914 -0.236 0.000 2.409 41 V HA 0.755 4.874 4.120 -0.002 0.000 0.290 41 V C 0.454 176.286 176.094 -0.437 0.000 1.017 41 V CA -0.045 61.995 62.300 -0.433 0.000 0.841 41 V CB 1.373 32.951 31.823 -0.409 0.000 1.003 41 V HN 1.251 nan 8.190 nan 0.000 0.426 42 A N 4.190 126.730 122.820 -0.466 0.000 2.294 42 A HA 0.735 5.053 4.320 -0.002 0.000 0.316 42 A C 0.540 177.919 177.584 -0.342 0.000 1.359 42 A CA -0.168 51.686 52.037 -0.304 0.000 0.956 42 A CB 0.363 19.248 19.000 -0.192 0.000 1.155 42 A HN 0.963 nan 8.150 nan 0.000 0.544 43 S N 1.896 117.481 115.700 -0.191 0.000 2.745 43 S HA 0.718 5.187 4.470 -0.002 0.000 0.292 43 S C 0.608 175.244 174.600 0.060 0.000 1.133 43 S CA 0.124 58.394 58.200 0.117 0.000 0.998 43 S CB 0.725 64.084 63.200 0.265 0.000 1.087 43 S HN 1.293 nan 8.310 nan 0.000 0.551 44 T N -1.139 113.524 114.554 0.181 0.000 2.701 44 T HA 0.260 4.609 4.350 -0.002 0.000 0.303 44 T C 0.695 175.354 174.700 -0.069 0.000 1.030 44 T CA -0.248 61.827 62.100 -0.042 0.000 1.010 44 T CB -0.367 68.486 68.868 -0.024 0.000 1.007 44 T HN 0.444 nan 8.240 nan 0.000 0.532 45 F N 0.182 120.111 119.950 -0.034 0.000 2.186 45 F HA 0.034 4.559 4.527 -0.003 0.000 0.299 45 F C 2.695 178.436 175.800 -0.100 0.000 1.090 45 F CA 0.651 58.615 58.000 -0.060 0.000 1.307 45 F CB -1.087 37.858 39.000 -0.091 0.000 1.019 45 F HN 0.323 nan 8.300 nan 0.000 0.489 46 V N -0.632 119.291 119.914 0.015 0.000 2.407 46 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 46 V C 1.777 177.809 176.094 -0.103 0.000 1.055 46 V CA 2.118 64.341 62.300 -0.129 0.000 1.049 46 V CB -0.853 30.810 31.823 -0.266 0.000 0.662 46 V HN 0.456 nan 8.190 nan 0.000 0.455 47 H N -1.231 117.904 119.070 0.109 0.000 2.548 47 H HA 0.168 4.723 4.556 -0.003 0.000 0.265 47 H C 2.066 177.496 175.328 0.170 0.000 0.969 47 H CA -0.008 56.119 56.048 0.132 0.000 1.155 47 H CB 0.071 29.928 29.762 0.158 0.000 1.394 47 H HN 0.304 nan 8.280 nan 0.000 0.570 48 L N 0.483 121.869 121.223 0.271 0.000 1.990 48 L HA -0.272 4.067 4.340 -0.002 0.000 0.213 48 L C 2.792 179.879 176.870 0.361 0.000 1.072 48 L CA 1.285 56.306 54.840 0.302 0.000 0.755 48 L CB -0.525 41.734 42.059 0.333 0.000 0.889 48 L HN 0.386 nan 8.230 nan 0.000 0.432 49 A N -0.307 122.773 122.820 0.434 0.000 1.883 49 A HA -0.296 4.022 4.320 -0.002 0.000 0.217 49 A C 2.371 180.084 177.584 0.215 0.000 1.186 49 A CA 2.136 54.410 52.037 0.395 0.000 0.624 49 A CB -0.652 18.639 19.000 0.484 0.000 0.822 49 A HN 0.482 nan 8.150 nan 0.000 0.444 50 M N -0.205 119.516 119.600 0.200 0.000 2.106 50 M HA -0.184 4.294 4.480 -0.002 0.000 0.259 50 M C 1.932 178.306 176.300 0.123 0.000 1.068 50 M CA 2.451 57.835 55.300 0.140 0.000 1.100 50 M CB -0.502 32.181 32.600 0.138 0.000 1.351 50 M HN 0.447 nan 8.290 nan 0.000 0.404 51 T N 0.446 115.100 114.554 0.166 0.000 2.821 51 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 51 T C 1.721 176.479 174.700 0.097 0.000 1.046 51 T CA 1.425 63.611 62.100 0.145 0.000 1.139 51 T CB -0.171 68.809 68.868 0.186 0.000 0.871 51 T HN 0.439 nan 8.240 nan 0.000 0.454 52 K N 0.959 121.420 120.400 0.101 0.000 1.978 52 K HA -0.165 4.154 4.320 -0.002 0.000 0.214 52 K C 2.476 179.093 176.600 0.028 0.000 1.049 52 K CA 1.707 58.024 56.287 0.050 0.000 0.939 52 K CB -0.146 32.362 32.500 0.013 0.000 0.721 52 K HN 0.258 nan 8.250 nan 0.000 0.441 53 E N -0.037 120.180 120.200 0.028 0.000 2.086 53 E HA -0.216 4.133 4.350 -0.002 0.000 0.200 53 E C 2.043 178.654 176.600 0.018 0.000 1.012 53 E CA 1.479 57.889 56.400 0.017 0.000 0.812 53 E CB 0.002 29.716 29.700 0.024 0.000 0.743 53 E HN 0.159 nan 8.360 nan 0.000 0.453 54 R N -0.181 120.335 120.500 0.026 0.000 2.100 54 R HA 0.100 4.438 4.340 -0.002 0.000 0.220 54 R C 0.172 176.478 176.300 0.010 0.000 1.091 54 R CA 0.052 56.161 56.100 0.015 0.000 0.986 54 R CB -0.002 30.303 30.300 0.008 0.000 0.888 54 R HN 0.127 nan 8.270 nan 0.000 0.444 55 L N 1.729 122.964 121.223 0.020 0.000 2.500 55 L HA -0.022 4.316 4.340 -0.002 0.000 0.272 55 L C 1.264 178.153 176.870 0.032 0.000 1.149 55 L CA 0.045 54.893 54.840 0.012 0.000 0.897 55 L CB 1.390 43.464 42.059 0.024 0.000 1.178 55 L HN 0.204 nan 8.230 nan 0.000 0.473 56 S N 1.077 116.798 115.700 0.035 0.000 2.520 56 S HA 0.032 4.501 4.470 -0.002 0.000 0.219 56 S C 0.788 175.420 174.600 0.053 0.000 1.028 56 S CA -0.378 57.841 58.200 0.032 0.000 0.921 56 S CB 0.005 63.212 63.200 0.011 0.000 0.844 56 S HN 0.631 nan 8.310 nan 0.000 0.495 57 H N 3.772 122.851 119.070 0.014 0.000 2.928 57 H HA 0.179 4.733 4.556 -0.003 0.000 0.338 57 H C -1.727 173.689 175.328 0.147 0.000 1.047 57 H CA -0.448 55.653 56.048 0.088 0.000 1.435 57 H CB 1.453 31.279 29.762 0.106 0.000 1.428 57 H HN 0.178 nan 8.280 nan 0.000 0.590 58 P HA -0.034 nan 4.420 nan 0.000 0.220 58 P C 0.669 178.080 177.300 0.185 0.000 1.152 58 P CA 1.163 64.300 63.100 0.062 0.000 0.812 58 P CB 0.372 32.034 31.700 -0.064 0.000 0.792 59 K N -1.388 119.263 120.400 0.419 0.000 2.458 59 K HA 0.134 4.453 4.320 -0.002 0.000 0.194 59 K C -0.038 176.535 176.600 -0.045 0.000 1.024 59 K CA 0.150 56.527 56.287 0.150 0.000 1.108 59 K CB -0.107 32.423 32.500 0.050 0.000 0.846 59 K HN 0.191 nan 8.250 nan 0.000 0.518 60 F N 0.962 120.945 119.950 0.055 0.000 2.469 60 F HA 0.224 4.750 4.527 -0.001 0.000 0.332 60 F C 0.212 175.951 175.800 -0.101 0.000 1.103 60 F CA -1.133 56.834 58.000 -0.055 0.000 0.979 60 F CB 1.546 40.552 39.000 0.010 0.000 1.137 60 F HN -0.290 nan 8.300 nan 0.000 0.463 61 V N 1.839 121.706 119.914 -0.078 0.000 3.074 61 V HA 0.705 4.823 4.120 -0.002 0.000 0.314 61 V C -0.481 175.530 176.094 -0.139 0.000 1.117 61 V CA -1.244 60.972 62.300 -0.140 0.000 1.014 61 V CB 1.908 33.512 31.823 -0.365 0.000 1.057 61 V HN 0.692 nan 8.190 nan 0.000 0.438 62 I N 0.512 121.051 120.570 -0.051 0.000 2.428 62 I HA 0.988 5.156 4.170 -0.002 0.000 0.296 62 I C -0.001 176.152 176.117 0.060 0.000 0.985 62 I CA -0.497 60.794 61.300 -0.015 0.000 1.260 62 I CB 1.427 39.448 38.000 0.035 0.000 1.389 62 I HN 1.065 nan 8.210 nan 0.000 0.484 63 A N 4.345 127.187 122.820 0.036 0.000 2.498 63 A HA 0.916 5.234 4.320 -0.002 0.000 0.298 63 A C -0.441 177.181 177.584 0.064 0.000 1.075 63 A CA -0.516 51.607 52.037 0.143 0.000 0.714 63 A CB 1.401 20.494 19.000 0.154 0.000 1.299 63 A HN 1.165 nan 8.150 nan 0.000 0.407 64 A N -0.006 122.876 122.820 0.103 0.000 2.264 64 A HA 0.586 4.905 4.320 -0.002 0.000 0.304 64 A C 0.458 177.965 177.584 -0.129 0.000 1.100 64 A CA -0.338 51.670 52.037 -0.048 0.000 0.839 64 A CB 0.426 19.472 19.000 0.077 0.000 1.121 64 A HN 0.848 nan 8.150 nan 0.000 0.496 65 Q N -0.585 119.016 119.800 -0.331 0.000 2.392 65 Q HA 0.131 4.469 4.340 -0.002 0.000 0.203 65 Q C -0.246 175.656 176.000 -0.164 0.000 0.917 65 Q CA 0.424 56.075 55.803 -0.254 0.000 0.939 65 Q CB 0.217 28.770 28.738 -0.309 0.000 1.063 65 Q HN 0.736 nan 8.270 nan 0.000 0.516 66 N N -1.074 117.560 118.700 -0.110 0.000 3.951 66 N HA 0.496 5.235 4.740 -0.002 0.000 0.222 66 N C -2.212 173.432 175.510 0.225 0.000 1.352 66 N CA 0.055 53.144 53.050 0.065 0.000 0.852 66 N CB 0.877 39.421 38.487 0.095 0.000 1.444 66 N HN -0.012 nan 8.380 nan 0.000 0.473 67 A N 0.147 123.019 122.820 0.087 0.000 2.544 67 A HA 0.645 4.963 4.320 -0.002 0.000 0.291 67 A C -1.631 175.897 177.584 -0.094 0.000 1.055 67 A CA -0.520 51.519 52.037 0.003 0.000 0.651 67 A CB 0.350 19.312 19.000 -0.063 0.000 1.296 67 A HN 0.928 nan 8.150 nan 0.000 0.431 68 I N -1.805 118.674 120.570 -0.151 0.000 2.530 68 I HA 0.774 4.942 4.170 -0.002 0.000 0.297 68 I C 0.959 176.955 176.117 -0.201 0.000 1.011 68 I CA -0.452 60.720 61.300 -0.213 0.000 1.107 68 I CB 2.078 39.877 38.000 -0.335 0.000 1.285 68 I HN 0.865 nan 8.210 nan 0.000 0.436 69 A N 4.799 127.505 122.820 -0.191 0.000 1.908 69 A HA 0.004 4.323 4.320 -0.002 0.000 0.218 69 A C 1.036 178.563 177.584 -0.094 0.000 1.181 69 A CA 1.346 53.300 52.037 -0.139 0.000 0.627 69 A CB -0.245 18.685 19.000 -0.117 0.000 0.818 69 A HN 0.709 nan 8.150 nan 0.000 0.445 70 K N 0.423 120.765 120.400 -0.098 0.000 2.259 70 K HA 0.516 4.835 4.320 -0.002 0.000 0.252 70 K C -0.583 176.066 176.600 0.082 0.000 0.936 70 K CA -0.344 55.947 56.287 0.007 0.000 0.810 70 K CB 1.802 34.338 32.500 0.061 0.000 1.143 70 K HN 0.219 nan 8.250 nan 0.000 0.427 71 S N 0.156 115.920 115.700 0.107 0.000 2.593 71 S HA 0.710 5.179 4.470 -0.002 0.000 0.269 71 S C 0.594 175.330 174.600 0.225 0.000 1.334 71 S CA 0.126 58.414 58.200 0.147 0.000 1.015 71 S CB 1.039 64.282 63.200 0.072 0.000 0.912 71 S HN 0.872 nan 8.310 nan 0.000 0.541 72 G N -0.293 108.611 108.800 0.172 0.000 2.339 72 G HA2 0.393 4.351 3.960 -0.002 0.000 0.275 72 G HA3 0.393 4.351 3.960 -0.002 0.000 0.275 72 G C -0.890 173.801 174.900 -0.347 0.000 1.323 72 G CA -0.460 44.602 45.100 -0.063 0.000 0.927 72 G HN 1.055 nan 8.290 nan 0.000 0.486 73 A N 0.025 122.412 122.820 -0.721 0.000 3.051 73 A HA 0.605 4.923 4.320 -0.002 0.000 0.275 73 A C -0.463 176.519 177.584 -1.004 0.000 1.900 73 A CA 0.296 51.923 52.037 -0.682 0.000 1.496 73 A CB -1.463 17.247 19.000 -0.483 0.000 1.013 73 A HN 0.979 nan 8.150 nan 0.000 0.611 74 F N 0.645 120.568 119.950 -0.044 0.000 2.769 74 F HA 0.161 4.686 4.527 -0.003 0.000 0.358 74 F C 0.651 176.413 175.800 -0.064 0.000 1.285 74 F CA -0.561 57.409 58.000 -0.050 0.000 1.199 74 F CB 0.954 39.919 39.000 -0.058 0.000 1.558 74 F HN 0.156 nan 8.300 nan 0.000 0.583 75 T N 1.150 115.726 114.554 0.037 0.000 2.905 75 T HA 0.296 4.645 4.350 -0.002 0.000 0.299 75 T C 1.179 175.882 174.700 0.005 0.000 1.024 75 T CA 1.680 63.781 62.100 0.001 0.000 1.151 75 T CB 0.698 69.554 68.868 -0.019 0.000 0.987 75 T HN 1.004 nan 8.240 nan 0.000 0.535 76 G N 2.816 111.596 108.800 -0.033 0.000 2.205 76 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.261 76 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.261 76 G C 0.075 174.910 174.900 -0.108 0.000 0.980 76 G CA -0.123 44.939 45.100 -0.064 0.000 0.632 76 G HN 0.627 nan 8.290 nan 0.000 0.533 77 E N -0.402 119.746 120.200 -0.087 0.000 2.250 77 E HA 0.669 5.018 4.350 -0.002 0.000 0.269 77 E C -0.141 176.315 176.600 -0.239 0.000 1.018 77 E CA -0.596 55.717 56.400 -0.145 0.000 0.873 77 E CB 2.155 31.817 29.700 -0.063 0.000 1.134 77 E HN 0.221 nan 8.360 nan 0.000 0.403 78 V N 1.430 121.126 119.914 -0.364 0.000 2.540 78 V HA 0.286 4.405 4.120 -0.002 0.000 0.302 78 V C 0.261 176.216 176.094 -0.232 0.000 1.035 78 V CA -0.682 61.363 62.300 -0.426 0.000 0.873 78 V CB 1.702 32.962 31.823 -0.938 0.000 0.992 78 V HN 0.751 nan 8.190 nan 0.000 0.428 79 S N 4.516 120.128 115.700 -0.146 0.000 2.713 79 S HA 0.600 5.069 4.470 -0.002 0.000 0.283 79 S C 0.929 175.487 174.600 -0.071 0.000 1.161 79 S CA -0.696 57.445 58.200 -0.097 0.000 0.999 79 S CB 1.275 64.450 63.200 -0.042 0.000 1.039 79 S HN 0.467 nan 8.310 nan 0.000 0.548 80 L N 1.044 122.209 121.223 -0.098 0.000 1.970 80 L HA 0.029 4.368 4.340 -0.002 0.000 0.212 80 L C -0.624 176.309 176.870 0.105 0.000 1.071 80 L CA 1.221 55.996 54.840 -0.107 0.000 0.751 80 L CB -1.778 40.148 42.059 -0.221 0.000 0.889 80 L HN 0.517 nan 8.230 nan 0.000 0.432 81 P HA -0.230 nan 4.420 nan 0.000 0.218 81 P C 1.791 179.169 177.300 0.129 0.000 1.152 81 P CA 1.815 64.988 63.100 0.121 0.000 0.857 81 P CB -0.114 31.631 31.700 0.075 0.000 0.787 82 I N -1.453 119.172 120.570 0.092 0.000 2.226 82 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 82 I C 2.402 178.621 176.117 0.171 0.000 1.100 82 I CA 1.277 62.630 61.300 0.088 0.000 1.374 82 I CB -0.699 37.304 38.000 0.005 0.000 1.057 82 I HN -0.131 nan 8.210 nan 0.000 0.413 83 L N 0.458 121.812 121.223 0.217 0.000 2.093 83 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 83 L C 2.576 179.693 176.870 0.410 0.000 1.085 83 L CA 1.276 56.332 54.840 0.361 0.000 0.755 83 L CB -0.673 41.636 42.059 0.416 0.000 0.904 83 L HN 0.188 nan 8.230 nan 0.000 0.435 84 K N 0.705 121.343 120.400 0.396 0.000 2.002 84 K HA -0.260 4.059 4.320 -0.002 0.000 0.209 84 K C 1.831 178.518 176.600 0.145 0.000 1.048 84 K CA 2.134 58.550 56.287 0.214 0.000 0.930 84 K CB -0.119 32.501 32.500 0.200 0.000 0.714 84 K HN 0.206 nan 8.250 nan 0.000 0.438 85 D N -0.611 119.887 120.400 0.164 0.000 2.149 85 D HA -0.192 4.446 4.640 -0.002 0.000 0.198 85 D C 1.532 177.947 176.300 0.191 0.000 0.990 85 D CA 0.910 54.996 54.000 0.143 0.000 0.839 85 D CB -0.063 40.822 40.800 0.143 0.000 0.948 85 D HN 0.228 nan 8.370 nan 0.000 0.460 86 F N -0.015 119.981 119.950 0.077 0.000 2.699 86 F HA 0.190 4.715 4.527 -0.003 0.000 0.298 86 F C 1.711 177.554 175.800 0.071 0.000 1.154 86 F CA 1.137 59.183 58.000 0.076 0.000 1.457 86 F CB 0.229 39.287 39.000 0.096 0.000 1.106 86 F HN 0.117 nan 8.300 nan 0.000 0.585 87 G N 0.793 109.657 108.800 0.107 0.000 2.142 87 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.225 87 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.225 87 G C -0.303 174.635 174.900 0.063 0.000 1.015 87 G CA 0.127 45.235 45.100 0.014 0.000 0.716 87 G HN 0.221 nan 8.290 nan 0.000 0.508 88 V N 0.966 120.980 119.914 0.167 0.000 2.407 88 V HA 0.421 4.539 4.120 -0.002 0.000 0.278 88 V C 1.134 177.255 176.094 0.045 0.000 1.037 88 V CA 0.071 62.501 62.300 0.215 0.000 0.900 88 V CB 1.661 33.703 31.823 0.366 0.000 0.983 88 V HN 0.423 nan 8.190 nan 0.000 0.459 89 N N 2.518 121.240 118.700 0.038 0.000 2.181 89 N HA 0.095 4.834 4.740 -0.002 0.000 0.207 89 N C -0.565 174.931 175.510 -0.022 0.000 1.182 89 N CA -0.089 52.810 53.050 -0.251 0.000 0.893 89 N CB 0.580 39.003 38.487 -0.108 0.000 1.032 89 N HN 0.608 nan 8.380 nan 0.000 0.513 90 W N 1.035 122.402 121.300 0.112 0.000 2.719 90 W HA 0.656 5.314 4.660 -0.002 0.000 0.352 90 W C -0.271 176.414 176.519 0.276 0.000 1.085 90 W CA -0.455 56.996 57.345 0.177 0.000 1.187 90 W CB 1.177 30.685 29.460 0.080 0.000 1.417 90 W HN -0.251 nan 8.180 nan 0.000 0.557 91 I N 1.214 122.013 120.570 0.382 0.000 2.842 91 I HA 0.433 4.601 4.170 -0.002 0.000 0.297 91 I C -1.757 174.443 176.117 0.139 0.000 1.380 91 I CA -0.958 60.474 61.300 0.221 0.000 1.018 91 I CB 1.718 39.778 38.000 0.101 0.000 1.311 91 I HN 0.050 nan 8.210 nan 0.000 0.439 92 V N 6.973 126.938 119.914 0.085 0.000 2.394 92 V HA 0.537 4.655 4.120 -0.002 0.000 0.282 92 V C -0.604 175.514 176.094 0.041 0.000 1.031 92 V CA -0.496 61.848 62.300 0.074 0.000 0.881 92 V CB 1.411 33.273 31.823 0.065 0.000 0.982 92 V HN 0.355 nan 8.190 nan 0.000 0.451 93 L N 3.199 124.445 121.223 0.039 0.000 2.388 93 L HA 0.820 5.158 4.340 -0.002 0.000 0.264 93 L C 0.849 177.736 176.870 0.029 0.000 0.998 93 L CA 0.542 55.392 54.840 0.016 0.000 0.817 93 L CB 1.327 43.370 42.059 -0.027 0.000 1.338 93 L HN 0.842 nan 8.230 nan 0.000 0.414 94 G N 0.715 109.534 108.800 0.031 0.000 2.148 94 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.254 94 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.254 94 G C 0.588 175.490 174.900 0.004 0.000 0.981 94 G CA 0.474 45.580 45.100 0.011 0.000 0.670 94 G HN 0.847 nan 8.290 nan 0.000 0.528 95 H N 1.519 120.582 119.070 -0.012 0.000 3.115 95 H HA 0.164 4.718 4.556 -0.002 0.000 0.324 95 H C 2.120 177.430 175.328 -0.032 0.000 1.007 95 H CA 1.290 57.328 56.048 -0.017 0.000 1.385 95 H CB 0.801 30.564 29.762 0.002 0.000 1.351 95 H HN 0.436 nan 8.280 nan 0.000 0.592 96 S N 3.052 118.447 115.700 -0.508 0.000 2.419 96 S HA -0.182 4.287 4.470 -0.002 0.000 0.235 96 S C 1.459 175.994 174.600 -0.110 0.000 1.019 96 S CA 1.498 59.544 58.200 -0.256 0.000 0.982 96 S CB -0.091 62.914 63.200 -0.326 0.000 0.789 96 S HN 0.773 nan 8.310 nan 0.000 0.490 97 E N 0.958 121.251 120.200 0.154 0.000 2.208 97 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 97 E C 2.459 179.100 176.600 0.068 0.000 0.988 97 E CA 0.622 57.043 56.400 0.035 0.000 0.828 97 E CB -0.069 29.821 29.700 0.316 0.000 0.763 97 E HN 0.542 nan 8.360 nan 0.000 0.478 98 R N 0.561 121.199 120.500 0.230 0.000 2.075 98 R HA 0.053 4.391 4.340 -0.002 0.000 0.226 98 R C 2.307 178.677 176.300 0.118 0.000 1.114 98 R CA 0.603 56.890 56.100 0.312 0.000 0.972 98 R CB -0.144 30.309 30.300 0.254 0.000 0.869 98 R HN 0.055 nan 8.270 nan 0.000 0.437 99 R N 0.508 121.017 120.500 0.016 0.000 2.117 99 R HA -0.134 4.204 4.340 -0.002 0.000 0.243 99 R C 2.212 178.445 176.300 -0.113 0.000 1.143 99 R CA 1.676 57.749 56.100 -0.045 0.000 0.968 99 R CB -0.276 29.980 30.300 -0.072 0.000 0.863 99 R HN 0.203 nan 8.270 nan 0.000 0.444 100 A N 0.043 122.718 122.820 -0.241 0.000 1.850 100 A HA -0.070 4.249 4.320 -0.002 0.000 0.212 100 A C 1.642 179.016 177.584 -0.350 0.000 1.208 100 A CA 0.780 52.593 52.037 -0.373 0.000 0.609 100 A CB -0.453 18.166 19.000 -0.635 0.000 0.860 100 A HN 0.268 nan 8.150 nan 0.000 0.448 101 Y N -2.184 117.921 120.300 -0.326 0.000 2.420 101 Y HA 0.077 4.626 4.550 -0.002 0.000 0.292 101 Y C 0.941 176.381 175.900 -0.766 0.000 1.119 101 Y CA 0.306 58.001 58.100 -0.675 0.000 1.229 101 Y CB -0.387 37.380 38.460 -1.154 0.000 1.026 101 Y HN 0.411 nan 8.280 nan 0.000 0.554 102 Y N -0.636 119.752 120.300 0.146 0.000 2.720 102 Y HA 0.504 5.053 4.550 -0.002 0.000 0.277 102 Y C 1.464 177.394 175.900 0.051 0.000 1.144 102 Y CA -0.884 57.275 58.100 0.098 0.000 1.221 102 Y CB 0.421 38.940 38.460 0.098 0.000 1.163 102 Y HN 0.131 nan 8.280 nan 0.000 0.537 103 G N 0.849 109.703 108.800 0.091 0.000 2.246 103 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.273 103 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.273 103 G C -0.115 174.813 174.900 0.048 0.000 1.055 103 G CA -0.121 45.013 45.100 0.056 0.000 0.851 103 G HN 0.495 nan 8.290 nan 0.000 0.500 104 E N 1.591 121.819 120.200 0.047 0.000 1.932 104 E HA 0.316 4.664 4.350 -0.002 0.000 0.275 104 E C 1.307 177.907 176.600 -0.001 0.000 1.159 104 E CA 0.371 56.788 56.400 0.028 0.000 0.905 104 E CB 0.321 30.050 29.700 0.048 0.000 1.059 104 E HN 0.557 nan 8.360 nan 0.000 0.400 105 T N 0.422 114.973 114.554 -0.004 0.000 2.788 105 T HA 0.106 4.455 4.350 -0.002 0.000 0.280 105 T C 1.139 175.828 174.700 -0.019 0.000 0.984 105 T CA -0.760 61.332 62.100 -0.012 0.000 0.972 105 T CB 0.784 69.647 68.868 -0.009 0.000 1.039 105 T HN 0.151 nan 8.240 nan 0.000 0.530 106 N N 1.188 119.875 118.700 -0.022 0.000 2.223 106 N HA -0.112 4.626 4.740 -0.002 0.000 0.185 106 N C 1.930 177.425 175.510 -0.025 0.000 1.016 106 N CA 1.326 54.359 53.050 -0.028 0.000 0.863 106 N CB -0.306 38.163 38.487 -0.031 0.000 0.983 106 N HN 0.826 nan 8.380 nan 0.000 0.429 107 E N 0.758 120.947 120.200 -0.019 0.000 2.158 107 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 107 E C 2.015 178.601 176.600 -0.023 0.000 0.982 107 E CA 0.480 56.870 56.400 -0.017 0.000 0.823 107 E CB -0.576 29.118 29.700 -0.010 0.000 0.766 107 E HN 0.356 nan 8.360 nan 0.000 0.468 108 I N 1.480 122.037 120.570 -0.023 0.000 2.142 108 I HA -0.250 3.919 4.170 -0.002 0.000 0.240 108 I C 2.589 178.684 176.117 -0.037 0.000 1.078 108 I CA 0.945 62.228 61.300 -0.029 0.000 1.343 108 I CB -0.225 37.763 38.000 -0.020 0.000 1.046 108 I HN -0.092 nan 8.210 nan 0.000 0.405 109 V N 1.154 121.049 119.914 -0.032 0.000 2.250 109 V HA -0.399 3.720 4.120 -0.002 0.000 0.250 109 V C 2.716 178.780 176.094 -0.050 0.000 1.060 109 V CA 2.235 64.512 62.300 -0.038 0.000 1.030 109 V CB -1.379 30.424 31.823 -0.033 0.000 0.643 109 V HN 0.549 nan 8.190 nan 0.000 0.445 110 A N -0.038 122.755 122.820 -0.046 0.000 1.892 110 A HA -0.303 4.016 4.320 -0.002 0.000 0.218 110 A C 1.993 179.543 177.584 -0.056 0.000 1.188 110 A CA 2.274 54.282 52.037 -0.049 0.000 0.631 110 A CB -0.778 18.203 19.000 -0.031 0.000 0.822 110 A HN 0.575 nan 8.150 nan 0.000 0.447 111 D N -0.271 120.099 120.400 -0.050 0.000 2.104 111 D HA -0.138 4.501 4.640 -0.002 0.000 0.194 111 D C 1.953 178.208 176.300 -0.074 0.000 0.994 111 D CA 1.567 55.533 54.000 -0.056 0.000 0.830 111 D CB -0.310 40.460 40.800 -0.051 0.000 0.959 111 D HN 0.537 nan 8.370 nan 0.000 0.452 112 K N 0.282 120.634 120.400 -0.081 0.000 2.057 112 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 112 K C 2.209 178.741 176.600 -0.112 0.000 1.049 112 K CA 0.650 56.877 56.287 -0.101 0.000 0.931 112 K CB -0.149 32.294 32.500 -0.095 0.000 0.714 112 K HN -0.007 nan 8.250 nan 0.000 0.440 113 V N 1.356 121.208 119.914 -0.102 0.000 2.295 113 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 113 V C 2.356 178.377 176.094 -0.122 0.000 1.049 113 V CA 2.047 64.276 62.300 -0.119 0.000 1.024 113 V CB -0.679 31.068 31.823 -0.126 0.000 0.648 113 V HN 0.377 nan 8.190 nan 0.000 0.447 114 A N 0.031 122.787 122.820 -0.108 0.000 1.908 114 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 114 A C 2.421 179.960 177.584 -0.075 0.000 1.181 114 A CA 2.279 54.260 52.037 -0.094 0.000 0.627 114 A CB -0.844 18.113 19.000 -0.071 0.000 0.818 114 A HN 0.589 nan 8.150 nan 0.000 0.445 115 A N -0.330 122.445 122.820 -0.076 0.000 1.933 115 A HA 0.169 4.487 4.320 -0.002 0.000 0.218 115 A C 2.490 180.038 177.584 -0.060 0.000 1.175 115 A CA 2.126 54.123 52.037 -0.067 0.000 0.628 115 A CB -0.944 18.004 19.000 -0.086 0.000 0.814 115 A HN 1.017 nan 8.150 nan 0.000 0.444 116 A N -0.438 122.322 122.820 -0.100 0.000 1.855 116 A HA 0.020 4.339 4.320 -0.002 0.000 0.215 116 A C 2.188 179.801 177.584 0.048 0.000 1.191 116 A CA 1.721 53.706 52.037 -0.087 0.000 0.613 116 A CB -1.103 17.790 19.000 -0.179 0.000 0.829 116 A HN 0.462 nan 8.150 nan 0.000 0.442 117 V N 0.273 120.169 119.914 -0.029 0.000 2.380 117 V HA -0.309 3.809 4.120 -0.002 0.000 0.251 117 V C 3.005 179.093 176.094 -0.010 0.000 1.063 117 V CA 2.051 64.326 62.300 -0.042 0.000 1.055 117 V CB -1.491 30.263 31.823 -0.116 0.000 0.657 117 V HN 0.620 nan 8.190 nan 0.000 0.455 118 A N 0.165 122.981 122.820 -0.006 0.000 1.877 118 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 118 A C 2.423 180.032 177.584 0.041 0.000 1.186 118 A CA 2.252 54.293 52.037 0.007 0.000 0.620 118 A CB -0.717 18.283 19.000 0.001 0.000 0.822 118 A HN 0.554 nan 8.150 nan 0.000 0.443 119 S N -1.576 114.183 115.700 0.098 0.000 2.474 119 S HA 0.281 4.750 4.470 -0.002 0.000 0.235 119 S C 1.456 176.131 174.600 0.125 0.000 0.997 119 S CA 1.077 59.378 58.200 0.169 0.000 0.949 119 S CB -0.106 63.310 63.200 0.360 0.000 0.766 119 S HN 1.763 nan 8.310 nan 0.000 0.517 120 G N 0.458 109.313 108.800 0.092 0.000 2.148 120 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.203 120 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.203 120 G C -0.048 174.785 174.900 -0.112 0.000 0.993 120 G CA -0.621 44.465 45.100 -0.024 0.000 0.661 120 G HN 0.368 nan 8.290 nan 0.000 0.518 121 F N 0.842 120.725 119.950 -0.112 0.000 2.450 121 F HA 0.606 5.132 4.527 -0.003 0.000 0.339 121 F C 1.297 176.917 175.800 -0.301 0.000 1.146 121 F CA -0.211 57.691 58.000 -0.165 0.000 1.267 121 F CB 0.619 39.550 39.000 -0.115 0.000 1.178 121 F HN -0.063 nan 8.300 nan 0.000 0.585 122 M N 3.381 122.724 119.600 -0.427 0.000 2.120 122 M HA 0.257 4.736 4.480 -0.002 0.000 0.354 122 M C -0.894 175.112 176.300 -0.490 0.000 1.287 122 M CA -0.357 54.483 55.300 -0.768 0.000 1.103 122 M CB 0.760 32.203 32.600 -1.928 0.000 1.623 122 M HN 0.126 nan 8.290 nan 0.000 0.471 123 V N 5.775 125.520 119.914 -0.282 0.000 2.435 123 V HA 0.463 4.582 4.120 -0.002 0.000 0.290 123 V C 0.239 176.303 176.094 -0.049 0.000 1.030 123 V CA -0.628 61.606 62.300 -0.110 0.000 0.881 123 V CB 1.823 33.586 31.823 -0.099 0.000 0.983 123 V HN 0.645 nan 8.190 nan 0.000 0.445 124 I N 4.538 125.144 120.570 0.061 0.000 2.282 124 I HA 0.497 4.665 4.170 -0.002 0.000 0.290 124 I C 0.644 176.796 176.117 0.058 0.000 1.090 124 I CA -0.146 61.216 61.300 0.104 0.000 1.231 124 I CB 0.942 39.055 38.000 0.189 0.000 1.434 124 I HN 0.692 nan 8.210 nan 0.000 0.487 125 A N 5.942 128.778 122.820 0.026 0.000 2.301 125 A HA 0.504 4.822 4.320 -0.002 0.000 0.298 125 A C -0.326 177.264 177.584 0.010 0.000 1.185 125 A CA -0.313 51.726 52.037 0.003 0.000 0.830 125 A CB 0.402 19.386 19.000 -0.027 0.000 1.112 125 A HN 0.759 nan 8.150 nan 0.000 0.508 126 C N 3.397 122.691 119.300 -0.009 0.000 2.295 126 C HA 0.697 5.156 4.460 -0.002 0.000 0.331 126 C C 0.309 175.257 174.990 -0.070 0.000 1.280 126 C CA -0.362 58.627 59.018 -0.048 0.000 1.746 126 C CB -1.237 26.449 27.740 -0.091 0.000 2.328 126 C HN 0.758 nan 8.230 nan 0.000 0.521 127 I N 0.925 121.455 120.570 -0.067 0.000 3.074 127 I HA 1.061 5.230 4.170 -0.002 0.000 0.310 127 I C -0.126 175.936 176.117 -0.092 0.000 1.153 127 I CA -0.477 60.789 61.300 -0.057 0.000 0.993 127 I CB 2.339 40.334 38.000 -0.009 0.000 1.237 127 I HN 0.805 nan 8.210 nan 0.000 0.443 128 G N 1.990 110.751 108.800 -0.065 0.000 2.368 128 G HA2 0.347 4.306 3.960 -0.002 0.000 0.303 128 G HA3 0.347 4.306 3.960 -0.002 0.000 0.303 128 G C -2.017 172.880 174.900 -0.005 0.000 1.590 128 G CA -0.726 44.308 45.100 -0.109 0.000 0.938 128 G HN 0.989 nan 8.290 nan 0.000 0.675 129 E N 0.431 120.701 120.200 0.118 0.000 2.242 129 E HA 0.618 4.967 4.350 -0.002 0.000 0.275 129 E C 0.597 177.300 176.600 0.172 0.000 1.002 129 E CA -0.107 56.367 56.400 0.122 0.000 0.841 129 E CB 1.491 31.268 29.700 0.128 0.000 1.109 129 E HN 0.786 nan 8.360 nan 0.000 0.394 130 T N 0.281 114.895 114.554 0.101 0.000 2.726 130 T HA 0.042 4.391 4.350 -0.002 0.000 0.294 130 T C 1.303 176.111 174.700 0.180 0.000 1.013 130 T CA -0.577 61.593 62.100 0.116 0.000 0.996 130 T CB 0.540 69.436 68.868 0.047 0.000 1.016 130 T HN 0.430 nan 8.240 nan 0.000 0.529 131 L N 0.844 122.180 121.223 0.190 0.000 2.042 131 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 131 L C 2.743 179.665 176.870 0.085 0.000 1.076 131 L CA 1.871 56.823 54.840 0.186 0.000 0.749 131 L CB -1.301 40.858 42.059 0.166 0.000 0.893 131 L HN 0.725 nan 8.230 nan 0.000 0.432 132 Q N -0.034 119.802 119.800 0.059 0.000 2.061 132 Q HA -0.222 4.116 4.340 -0.002 0.000 0.204 132 Q C 2.116 178.125 176.000 0.015 0.000 0.984 132 Q CA 2.199 58.020 55.803 0.030 0.000 0.846 132 Q CB -0.409 28.342 28.738 0.022 0.000 0.902 132 Q HN 0.612 nan 8.270 nan 0.000 0.421 133 E N 0.121 120.332 120.200 0.019 0.000 2.058 133 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 133 E C 2.083 178.669 176.600 -0.024 0.000 0.997 133 E CA 1.163 57.565 56.400 0.003 0.000 0.801 133 E CB -0.245 29.463 29.700 0.014 0.000 0.746 133 E HN 0.263 nan 8.360 nan 0.000 0.450 134 R N 1.254 121.729 120.500 -0.040 0.000 2.096 134 R HA -0.155 4.183 4.340 -0.002 0.000 0.235 134 R C 1.841 178.075 176.300 -0.110 0.000 1.127 134 R CA 1.413 57.431 56.100 -0.138 0.000 0.968 134 R CB 0.057 30.166 30.300 -0.318 0.000 0.861 134 R HN 0.167 nan 8.270 nan 0.000 0.440 135 E N -0.127 120.040 120.200 -0.056 0.000 2.358 135 E HA -0.054 4.295 4.350 -0.002 0.000 0.195 135 E C 1.239 177.821 176.600 -0.030 0.000 1.010 135 E CA 1.048 57.425 56.400 -0.038 0.000 0.856 135 E CB 0.357 30.052 29.700 -0.007 0.000 0.795 135 E HN 0.447 nan 8.360 nan 0.000 0.504 136 S N -0.802 114.882 115.700 -0.027 0.000 2.575 136 S HA 0.216 4.685 4.470 -0.002 0.000 0.215 136 S C 1.386 175.969 174.600 -0.028 0.000 0.966 136 S CA 0.186 58.373 58.200 -0.021 0.000 0.911 136 S CB 0.642 63.834 63.200 -0.013 0.000 0.780 136 S HN 0.280 nan 8.310 nan 0.000 0.514 137 G N 1.824 110.598 108.800 -0.044 0.000 2.182 137 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.248 137 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.248 137 G C 0.437 175.312 174.900 -0.041 0.000 1.042 137 G CA 0.123 45.195 45.100 -0.048 0.000 0.775 137 G HN 0.543 nan 8.290 nan 0.000 0.501 138 R N -0.659 119.817 120.500 -0.041 0.000 2.509 138 R HA 0.245 4.584 4.340 -0.002 0.000 0.300 138 R C 2.255 178.538 176.300 -0.028 0.000 0.985 138 R CA 0.532 56.616 56.100 -0.028 0.000 1.092 138 R CB 0.055 30.345 30.300 -0.018 0.000 1.237 138 R HN 0.294 nan 8.270 nan 0.000 0.546 139 T N 1.014 115.540 114.554 -0.046 0.000 2.635 139 T HA -0.263 4.085 4.350 -0.002 0.000 0.267 139 T C 1.996 176.687 174.700 -0.016 0.000 1.040 139 T CA 1.986 64.065 62.100 -0.036 0.000 1.156 139 T CB -0.127 68.687 68.868 -0.090 0.000 0.863 139 T HN 0.424 nan 8.240 nan 0.000 0.430 140 A N 0.676 123.479 122.820 -0.027 0.000 1.877 140 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 140 A C 2.605 180.176 177.584 -0.023 0.000 1.186 140 A CA 1.509 53.534 52.037 -0.021 0.000 0.620 140 A CB -0.996 17.995 19.000 -0.015 0.000 0.822 140 A HN 0.362 nan 8.150 nan 0.000 0.443 141 V N -0.498 119.405 119.914 -0.018 0.000 2.407 141 V HA -0.202 3.916 4.120 -0.002 0.000 0.248 141 V C 2.543 178.620 176.094 -0.029 0.000 1.055 141 V CA 1.864 64.153 62.300 -0.018 0.000 1.049 141 V CB -0.611 31.206 31.823 -0.010 0.000 0.662 141 V HN 0.365 nan 8.190 nan 0.000 0.455 142 V N -0.426 119.476 119.914 -0.021 0.000 2.283 142 V HA -0.185 3.934 4.120 -0.002 0.000 0.243 142 V C 2.415 178.488 176.094 -0.035 0.000 1.039 142 V CA 1.852 64.140 62.300 -0.020 0.000 1.016 142 V CB -0.231 31.592 31.823 0.000 0.000 0.650 142 V HN 0.384 nan 8.190 nan 0.000 0.449 143 V N 0.152 120.056 119.914 -0.017 0.000 2.287 143 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 143 V C 2.280 178.293 176.094 -0.135 0.000 1.053 143 V CA 2.076 64.362 62.300 -0.023 0.000 1.027 143 V CB -0.642 31.203 31.823 0.036 0.000 0.646 143 V HN 0.460 nan 8.190 nan 0.000 0.447 144 L N -0.433 120.683 121.223 -0.179 0.000 2.275 144 L HA -0.120 4.218 4.340 -0.002 0.000 0.215 144 L C 2.490 179.114 176.870 -0.411 0.000 1.119 144 L CA 1.452 56.060 54.840 -0.386 0.000 0.790 144 L CB -0.975 40.909 42.059 -0.290 0.000 0.919 144 L HN 0.368 nan 8.230 nan 0.000 0.443 145 T N -0.910 113.520 114.554 -0.206 0.000 2.770 145 T HA -0.152 4.197 4.350 -0.002 0.000 0.263 145 T C 1.909 176.520 174.700 -0.149 0.000 1.039 145 T CA 1.042 63.056 62.100 -0.143 0.000 1.142 145 T CB -0.082 68.743 68.868 -0.071 0.000 0.868 145 T HN 0.369 nan 8.240 nan 0.000 0.435 146 Q N 0.252 119.971 119.800 -0.134 0.000 2.061 146 Q HA -0.080 4.259 4.340 -0.002 0.000 0.204 146 Q C 2.338 178.253 176.000 -0.143 0.000 0.984 146 Q CA 1.340 57.078 55.803 -0.110 0.000 0.846 146 Q CB -0.372 28.321 28.738 -0.074 0.000 0.902 146 Q HN 0.408 nan 8.270 nan 0.000 0.421 147 I N 0.532 120.956 120.570 -0.244 0.000 2.315 147 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 147 I C 2.024 177.930 176.117 -0.351 0.000 1.117 147 I CA 1.219 62.349 61.300 -0.283 0.000 1.404 147 I CB -0.253 37.512 38.000 -0.391 0.000 1.071 147 I HN 0.107 nan 8.210 nan 0.000 0.419 148 A N 0.507 123.017 122.820 -0.516 0.000 1.930 148 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 148 A C 2.488 180.074 177.584 0.004 0.000 1.175 148 A CA 1.564 53.468 52.037 -0.222 0.000 0.627 148 A CB -1.236 17.711 19.000 -0.089 0.000 0.815 148 A HN 0.525 nan 8.150 nan 0.000 0.443 149 A N -0.250 122.546 122.820 -0.040 0.000 1.972 149 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 149 A C 2.082 179.673 177.584 0.012 0.000 1.169 149 A CA 1.529 53.564 52.037 -0.003 0.000 0.635 149 A CB -0.517 18.469 19.000 -0.024 0.000 0.810 149 A HN 0.509 nan 8.150 nan 0.000 0.446 150 I N -0.587 119.986 120.570 0.005 0.000 2.235 150 I HA -0.181 3.987 4.170 -0.002 0.000 0.241 150 I C 2.955 179.100 176.117 0.048 0.000 1.085 150 I CA 0.907 62.205 61.300 -0.004 0.000 1.378 150 I CB -0.330 37.652 38.000 -0.030 0.000 1.076 150 I HN 0.313 nan 8.210 nan 0.000 0.415 151 A N 1.780 124.721 122.820 0.201 0.000 1.948 151 A HA -0.294 4.024 4.320 -0.002 0.000 0.220 151 A C 2.307 180.061 177.584 0.284 0.000 1.177 151 A CA 2.310 54.604 52.037 0.428 0.000 0.636 151 A CB -0.771 18.650 19.000 0.703 0.000 0.815 151 A HN 0.573 nan 8.150 nan 0.000 0.449 152 K N -0.044 120.471 120.400 0.192 0.000 2.113 152 K HA -0.173 4.145 4.320 -0.002 0.000 0.208 152 K C 1.220 177.871 176.600 0.086 0.000 1.047 152 K CA 1.820 58.187 56.287 0.133 0.000 0.928 152 K CB -0.260 32.298 32.500 0.098 0.000 0.716 152 K HN 0.388 nan 8.250 nan 0.000 0.446 153 K N 0.780 121.209 120.400 0.048 0.000 2.437 153 K HA 0.230 4.548 4.320 -0.002 0.000 0.198 153 K C -0.218 176.374 176.600 -0.014 0.000 1.024 153 K CA -0.000 56.292 56.287 0.009 0.000 1.148 153 K CB 0.159 32.650 32.500 -0.015 0.000 0.860 153 K HN 0.183 nan 8.250 nan 0.000 0.515 154 L N 1.236 122.466 121.223 0.011 0.000 2.381 154 L HA 0.369 4.708 4.340 -0.002 0.000 0.268 154 L C -0.358 176.563 176.870 0.085 0.000 0.997 154 L CA -1.090 53.730 54.840 -0.033 0.000 0.818 154 L CB 2.009 43.924 42.059 -0.239 0.000 1.310 154 L HN -0.090 nan 8.230 nan 0.000 0.416 155 K N 1.136 121.571 120.400 0.059 0.000 2.126 155 K HA 0.217 4.536 4.320 -0.002 0.000 0.257 155 K C 0.582 177.302 176.600 0.201 0.000 1.007 155 K CA -0.654 55.697 56.287 0.107 0.000 0.928 155 K CB 1.603 34.139 32.500 0.061 0.000 1.013 155 K HN 0.422 nan 8.250 nan 0.000 0.473 156 K N 1.621 122.151 120.400 0.217 0.000 2.015 156 K HA -0.302 4.016 4.320 -0.002 0.000 0.216 156 K C 1.988 178.762 176.600 0.290 0.000 1.052 156 K CA 2.029 58.484 56.287 0.279 0.000 0.937 156 K CB -0.375 32.200 32.500 0.125 0.000 0.719 156 K HN 0.725 nan 8.250 nan 0.000 0.446 157 A N 1.879 124.790 122.820 0.152 0.000 1.915 157 A HA -0.297 4.022 4.320 -0.002 0.000 0.220 157 A C 1.703 179.343 177.584 0.093 0.000 1.198 157 A CA 2.476 54.575 52.037 0.103 0.000 0.647 157 A CB -1.026 18.008 19.000 0.056 0.000 0.825 157 A HN 0.562 nan 8.150 nan 0.000 0.456 158 D N -1.455 118.973 120.400 0.046 0.000 2.228 158 D HA -0.199 4.439 4.640 -0.002 0.000 0.203 158 D C 1.485 177.704 176.300 -0.136 0.000 0.988 158 D CA 1.097 55.051 54.000 -0.077 0.000 0.864 158 D CB -0.488 40.211 40.800 -0.169 0.000 0.928 158 D HN 0.793 nan 8.370 nan 0.000 0.469 159 W N 1.701 123.005 121.300 0.006 0.000 2.341 159 W HA -0.113 4.545 4.660 -0.002 0.000 0.283 159 W C 2.543 179.061 176.519 -0.002 0.000 1.215 159 W CA 1.119 58.470 57.345 0.010 0.000 1.211 159 W CB -0.352 29.122 29.460 0.023 0.000 1.131 159 W HN -0.036 nan 8.180 nan 0.000 0.552 160 A N -0.219 122.691 122.820 0.150 0.000 2.070 160 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 160 A C 1.906 179.491 177.584 0.000 0.000 1.159 160 A CA 1.255 53.339 52.037 0.078 0.000 0.656 160 A CB -0.320 18.711 19.000 0.052 0.000 0.800 160 A HN 0.104 nan 8.150 nan 0.000 0.453 161 K N -0.521 119.844 120.400 -0.058 0.000 2.358 161 K HA 0.277 4.596 4.320 -0.002 0.000 0.197 161 K C -0.602 175.892 176.600 -0.177 0.000 1.025 161 K CA 0.149 56.350 56.287 -0.142 0.000 1.104 161 K CB 0.573 32.988 32.500 -0.140 0.000 0.855 161 K HN 0.278 nan 8.250 nan 0.000 0.531 162 V N 1.412 121.260 119.914 -0.111 0.000 2.555 162 V HA 0.352 4.471 4.120 -0.002 0.000 0.302 162 V C -0.322 175.789 176.094 0.028 0.000 1.038 162 V CA -0.872 61.370 62.300 -0.098 0.000 0.887 162 V CB 2.304 33.984 31.823 -0.238 0.000 0.991 162 V HN -0.256 nan 8.190 nan 0.000 0.434 163 V N 5.475 125.407 119.914 0.030 0.000 2.588 163 V HA 0.511 4.630 4.120 -0.002 0.000 0.304 163 V C -0.655 175.498 176.094 0.098 0.000 1.042 163 V CA -0.575 61.785 62.300 0.099 0.000 0.877 163 V CB 2.020 33.922 31.823 0.132 0.000 0.996 163 V HN 0.579 nan 8.190 nan 0.000 0.425 164 I N 3.855 124.495 120.570 0.117 0.000 2.359 164 I HA 0.658 4.827 4.170 -0.002 0.000 0.294 164 I C 0.457 176.615 176.117 0.069 0.000 0.987 164 I CA -0.453 60.901 61.300 0.090 0.000 1.225 164 I CB 1.536 39.597 38.000 0.101 0.000 1.366 164 I HN 0.722 nan 8.210 nan 0.000 0.466 165 A N 7.079 129.933 122.820 0.056 0.000 2.285 165 A HA 0.397 4.715 4.320 -0.002 0.000 0.310 165 A C -1.056 176.548 177.584 0.032 0.000 1.266 165 A CA -0.538 51.535 52.037 0.059 0.000 0.832 165 A CB 0.321 19.354 19.000 0.055 0.000 1.163 165 A HN 0.565 nan 8.150 nan 0.000 0.499 166 Y N 2.358 122.620 120.300 -0.063 0.000 2.404 166 Y HA 0.395 4.944 4.550 -0.002 0.000 0.344 166 Y C 0.002 175.901 175.900 -0.001 0.000 0.995 166 Y CA -0.129 57.947 58.100 -0.040 0.000 1.201 166 Y CB 0.630 39.043 38.460 -0.079 0.000 1.151 166 Y HN 0.669 nan 8.280 nan 0.000 0.517 167 E N 8.977 128.769 120.200 -0.681 0.000 2.081 167 E HA 0.215 4.563 4.350 -0.002 0.000 0.276 167 E C -2.501 173.590 176.600 -0.849 0.000 0.950 167 E CA -2.342 53.658 56.400 -0.666 0.000 0.776 167 E CB 0.877 30.300 29.700 -0.461 0.000 1.094 167 E HN 0.476 nan 8.360 nan 0.000 0.402 168 P HA -0.014 nan 4.420 nan 0.000 0.249 168 P C 0.917 177.883 177.300 -0.556 0.000 1.737 168 P CA 0.063 62.862 63.100 -0.503 0.000 1.128 168 P CB 0.215 31.569 31.700 -0.577 0.000 1.942 169 V N 2.359 122.123 119.914 -0.250 0.000 2.380 169 V HA -0.225 3.894 4.120 -0.002 0.000 0.251 169 V C 2.376 178.412 176.094 -0.096 0.000 1.063 169 V CA 1.875 64.075 62.300 -0.166 0.000 1.055 169 V CB -1.539 30.226 31.823 -0.096 0.000 0.657 169 V HN 0.526 nan 8.190 nan 0.000 0.455 170 W N 1.427 122.712 121.300 -0.026 0.000 2.313 170 W HA -0.200 4.459 4.660 -0.002 0.000 0.293 170 W C 2.080 178.613 176.519 0.024 0.000 1.216 170 W CA 1.564 58.916 57.345 0.010 0.000 1.223 170 W CB -1.284 28.200 29.460 0.040 0.000 1.138 170 W HN 0.336 nan 8.180 nan 0.000 0.535 171 A N 0.575 123.010 122.820 -0.642 0.000 2.147 171 A HA 0.239 4.558 4.320 -0.002 0.000 0.211 171 A C 1.080 178.504 177.584 -0.266 0.000 1.160 171 A CA -0.064 51.664 52.037 -0.515 0.000 0.781 171 A CB -0.530 17.924 19.000 -0.911 0.000 0.842 171 A HN 0.169 nan 8.150 nan 0.000 0.475 172 I N 0.895 121.318 120.570 -0.244 0.000 2.347 172 I HA 0.348 4.517 4.170 -0.002 0.000 0.294 172 I C 1.347 177.423 176.117 -0.068 0.000 1.090 172 I CA 0.669 61.882 61.300 -0.145 0.000 1.314 172 I CB 0.352 38.257 38.000 -0.158 0.000 1.423 172 I HN 0.391 nan 8.210 nan 0.000 0.503 173 G N 4.044 112.822 108.800 -0.038 0.000 2.198 173 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 173 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 173 G C 0.669 175.573 174.900 0.006 0.000 1.025 173 G CA 0.697 45.794 45.100 -0.005 0.000 0.769 173 G HN 0.717 nan 8.290 nan 0.000 0.507 174 T N -4.368 110.190 114.554 0.005 0.000 2.975 174 T HA 0.496 4.845 4.350 -0.002 0.000 0.257 174 T C 2.170 176.893 174.700 0.037 0.000 1.003 174 T CA 1.580 63.697 62.100 0.030 0.000 0.932 174 T CB 0.803 69.703 68.868 0.053 0.000 1.087 174 T HN 2.085 nan 8.240 nan 0.000 0.512 175 G N 1.682 110.498 108.800 0.026 0.000 2.195 175 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.224 175 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.224 175 G C 0.052 174.978 174.900 0.044 0.000 0.990 175 G CA -0.169 44.950 45.100 0.033 0.000 0.639 175 G HN 0.593 nan 8.290 nan 0.000 0.514 176 K N 0.461 120.893 120.400 0.053 0.000 2.107 176 K HA 0.662 4.981 4.320 -0.002 0.000 0.251 176 K C 0.253 176.875 176.600 0.036 0.000 1.012 176 K CA -0.419 55.919 56.287 0.086 0.000 0.920 176 K CB 1.946 34.560 32.500 0.189 0.000 1.033 176 K HN 0.250 nan 8.250 nan 0.000 0.478 177 V N 0.724 120.685 119.914 0.079 0.000 2.459 177 V HA 0.485 4.604 4.120 -0.002 0.000 0.295 177 V C -0.133 176.013 176.094 0.086 0.000 1.029 177 V CA -1.185 61.146 62.300 0.052 0.000 0.874 177 V CB 1.490 33.354 31.823 0.068 0.000 0.985 177 V HN 0.828 nan 8.190 nan 0.000 0.438 178 A N 3.051 125.877 122.820 0.009 0.000 2.292 178 A HA 0.795 5.113 4.320 -0.002 0.000 0.319 178 A C 0.357 178.008 177.584 0.111 0.000 1.206 178 A CA -0.283 51.806 52.037 0.087 0.000 0.835 178 A CB 0.946 19.903 19.000 -0.071 0.000 1.164 178 A HN 1.000 nan 8.150 nan 0.000 0.505 179 T N 0.116 114.761 114.554 0.151 0.000 2.934 179 T HA 0.553 4.902 4.350 -0.002 0.000 0.283 179 T C -2.032 172.671 174.700 0.004 0.000 1.005 179 T CA -1.776 60.362 62.100 0.065 0.000 1.041 179 T CB 1.235 70.143 68.868 0.067 0.000 1.042 179 T HN 0.254 nan 8.240 nan 0.000 0.505 180 P HA -0.105 nan 4.420 nan 0.000 0.218 180 P C 1.577 178.828 177.300 -0.081 0.000 1.148 180 P CA 0.970 64.006 63.100 -0.107 0.000 0.822 180 P CB 0.078 31.725 31.700 -0.087 0.000 0.784 181 Q N -0.498 119.283 119.800 -0.031 0.000 2.167 181 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 181 Q C 2.223 178.221 176.000 -0.002 0.000 0.970 181 Q CA 1.269 57.057 55.803 -0.025 0.000 0.855 181 Q CB -0.154 28.578 28.738 -0.009 0.000 0.911 181 Q HN 0.288 nan 8.270 nan 0.000 0.438 182 Q N -0.321 119.511 119.800 0.053 0.000 2.046 182 Q HA -0.137 4.201 4.340 -0.002 0.000 0.200 182 Q C 2.048 178.132 176.000 0.140 0.000 0.975 182 Q CA 1.513 57.393 55.803 0.129 0.000 0.836 182 Q CB -0.196 28.723 28.738 0.301 0.000 0.896 182 Q HN 0.448 nan 8.270 nan 0.000 0.428 183 A N 0.838 123.722 122.820 0.107 0.000 1.884 183 A HA -0.357 3.962 4.320 -0.002 0.000 0.219 183 A C 2.042 179.586 177.584 -0.065 0.000 1.197 183 A CA 2.165 54.231 52.037 0.049 0.000 0.637 183 A CB -0.870 17.926 19.000 -0.340 0.000 0.827 183 A HN 0.408 nan 8.150 nan 0.000 0.450 184 Q N 0.024 119.740 119.800 -0.139 0.000 2.079 184 Q HA -0.163 4.175 4.340 -0.002 0.000 0.200 184 Q C 1.773 177.743 176.000 -0.050 0.000 0.974 184 Q CA 2.298 58.014 55.803 -0.146 0.000 0.840 184 Q CB -0.549 28.109 28.738 -0.132 0.000 0.898 184 Q HN 0.744 nan 8.270 nan 0.000 0.430 185 E N 0.013 120.188 120.200 -0.041 0.000 2.097 185 E HA -0.224 4.124 4.350 -0.002 0.000 0.196 185 E C 1.879 178.440 176.600 -0.065 0.000 1.000 185 E CA 1.246 57.623 56.400 -0.039 0.000 0.804 185 E CB -0.301 29.378 29.700 -0.036 0.000 0.740 185 E HN 0.549 nan 8.360 nan 0.000 0.454 186 A N 0.755 123.498 122.820 -0.129 0.000 2.015 186 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 186 A C 1.780 179.216 177.584 -0.248 0.000 1.163 186 A CA 1.116 52.949 52.037 -0.340 0.000 0.646 186 A CB -0.567 17.840 19.000 -0.988 0.000 0.806 186 A HN 0.302 nan 8.150 nan 0.000 0.448 187 H N -0.846 118.071 119.070 -0.255 0.000 2.333 187 H HA -0.015 4.539 4.556 -0.002 0.000 0.302 187 H C 2.645 177.930 175.328 -0.072 0.000 1.075 187 H CA 0.941 56.912 56.048 -0.127 0.000 1.348 187 H CB 0.020 29.747 29.762 -0.059 0.000 1.393 187 H HN 0.550 nan 8.280 nan 0.000 0.509 188 A N 1.995 124.857 122.820 0.069 0.000 1.865 188 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 188 A C 2.434 180.028 177.584 0.016 0.000 1.191 188 A CA 1.217 53.269 52.037 0.025 0.000 0.623 188 A CB -0.946 18.054 19.000 0.000 0.000 0.826 188 A HN 0.372 nan 8.150 nan 0.000 0.444 189 L N -0.154 121.068 121.223 -0.001 0.000 2.081 189 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 189 L C 2.331 179.227 176.870 0.043 0.000 1.080 189 L CA 2.199 57.045 54.840 0.011 0.000 0.754 189 L CB -0.666 41.377 42.059 -0.027 0.000 0.893 189 L HN 0.502 nan 8.230 nan 0.000 0.433 190 I N -0.386 120.189 120.570 0.008 0.000 2.142 190 I HA -0.328 3.841 4.170 -0.002 0.000 0.240 190 I C 2.789 178.960 176.117 0.089 0.000 1.078 190 I CA 1.246 62.564 61.300 0.030 0.000 1.343 190 I CB -0.431 37.548 38.000 -0.035 0.000 1.046 190 I HN 0.256 nan 8.210 nan 0.000 0.405 191 R N 0.646 121.175 120.500 0.049 0.000 2.105 191 R HA -0.167 4.171 4.340 -0.002 0.000 0.239 191 R C 2.498 178.818 176.300 0.032 0.000 1.135 191 R CA 1.838 57.959 56.100 0.034 0.000 0.967 191 R CB -0.098 30.214 30.300 0.019 0.000 0.861 191 R HN 0.268 nan 8.270 nan 0.000 0.442 192 S N -0.219 115.511 115.700 0.049 0.000 2.353 192 S HA -0.211 4.258 4.470 -0.002 0.000 0.222 192 S C 1.227 175.846 174.600 0.033 0.000 1.035 192 S CA 1.493 59.711 58.200 0.031 0.000 1.025 192 S CB -0.461 62.764 63.200 0.041 0.000 0.902 192 S HN 0.550 nan 8.310 nan 0.000 0.440 193 W N 2.227 123.486 121.300 -0.067 0.000 2.355 193 W HA -0.157 4.501 4.660 -0.002 0.000 0.309 193 W C 2.049 178.502 176.519 -0.110 0.000 1.206 193 W CA 1.206 58.510 57.345 -0.069 0.000 1.284 193 W CB -0.608 28.823 29.460 -0.048 0.000 1.145 193 W HN 0.006 nan 8.180 nan 0.000 0.502 194 V N 0.234 120.265 119.914 0.194 0.000 2.287 194 V HA -0.362 3.756 4.120 -0.002 0.000 0.248 194 V C 2.519 178.450 176.094 -0.273 0.000 1.053 194 V CA 2.240 64.484 62.300 -0.094 0.000 1.027 194 V CB -1.646 30.088 31.823 -0.148 0.000 0.646 194 V HN 0.374 nan 8.190 nan 0.000 0.447 195 S N -0.155 115.442 115.700 -0.172 0.000 2.365 195 S HA -0.282 4.187 4.470 -0.002 0.000 0.225 195 S C 2.307 176.781 174.600 -0.209 0.000 1.039 195 S CA 2.611 60.711 58.200 -0.166 0.000 1.033 195 S CB -0.479 62.659 63.200 -0.103 0.000 0.887 195 S HN 0.693 nan 8.310 nan 0.000 0.447 196 S N 0.384 115.935 115.700 -0.248 0.000 2.335 196 S HA 0.000 4.469 4.470 -0.002 0.000 0.217 196 S C 1.978 176.354 174.600 -0.373 0.000 1.032 196 S CA 1.312 59.347 58.200 -0.276 0.000 0.985 196 S CB -0.549 62.497 63.200 -0.256 0.000 0.896 196 S HN 0.441 nan 8.310 nan 0.000 0.445 197 K N 0.851 120.881 120.400 -0.617 0.000 2.057 197 K HA 0.188 4.507 4.320 -0.002 0.000 0.206 197 K C 1.855 178.175 176.600 -0.466 0.000 1.050 197 K CA 1.362 57.223 56.287 -0.709 0.000 0.935 197 K CB -0.275 31.350 32.500 -1.459 0.000 0.715 197 K HN 0.458 nan 8.250 nan 0.000 0.439 198 I N -2.453 117.851 120.570 -0.444 0.000 3.300 198 I HA 0.288 4.457 4.170 -0.002 0.000 0.279 198 I C 0.777 176.741 176.117 -0.255 0.000 1.172 198 I CA 0.607 61.702 61.300 -0.342 0.000 1.431 198 I CB -0.520 37.166 38.000 -0.525 0.000 1.240 198 I HN 0.102 nan 8.210 nan 0.000 0.453 199 G N 0.360 109.007 108.800 -0.255 0.000 2.306 199 G HA2 0.266 4.225 3.960 -0.002 0.000 0.340 199 G HA3 0.266 4.225 3.960 -0.002 0.000 0.340 199 G C 0.428 175.235 174.900 -0.154 0.000 1.630 199 G CA -0.215 44.781 45.100 -0.174 0.000 0.937 199 G HN 0.207 nan 8.290 nan 0.000 0.693 200 A N 0.825 123.577 122.820 -0.113 0.000 1.986 200 A HA -0.034 4.285 4.320 -0.002 0.000 0.220 200 A C 2.169 179.711 177.584 -0.069 0.000 1.171 200 A CA 2.799 54.785 52.037 -0.086 0.000 0.640 200 A CB -0.512 18.449 19.000 -0.066 0.000 0.811 200 A HN 1.181 nan 8.150 nan 0.000 0.451 201 D N -0.120 120.241 120.400 -0.064 0.000 2.084 201 D HA -0.117 4.521 4.640 -0.002 0.000 0.196 201 D C 1.779 178.055 176.300 -0.039 0.000 0.985 201 D CA 1.487 55.463 54.000 -0.040 0.000 0.826 201 D CB -1.257 39.526 40.800 -0.029 0.000 0.978 201 D HN 0.177 nan 8.370 nan 0.000 0.456 202 V N 1.410 121.284 119.914 -0.067 0.000 2.282 202 V HA -0.276 3.842 4.120 -0.002 0.000 0.249 202 V C 2.828 178.876 176.094 -0.076 0.000 1.057 202 V CA 2.267 64.522 62.300 -0.074 0.000 1.032 202 V CB -1.086 30.616 31.823 -0.203 0.000 0.645 202 V HN 0.432 nan 8.190 nan 0.000 0.447 203 A N 0.050 122.800 122.820 -0.116 0.000 1.917 203 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 203 A C 2.343 179.908 177.584 -0.032 0.000 1.182 203 A CA 2.164 54.148 52.037 -0.088 0.000 0.633 203 A CB -1.125 17.815 19.000 -0.101 0.000 0.819 203 A HN 0.589 nan 8.150 nan 0.000 0.448 204 G N -1.222 107.564 108.800 -0.024 0.000 2.511 204 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.217 204 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.217 204 G C 1.338 176.248 174.900 0.017 0.000 1.133 204 G CA 0.730 45.827 45.100 -0.004 0.000 0.792 204 G HN 0.649 nan 8.290 nan 0.000 0.539 205 E N -0.780 119.435 120.200 0.024 0.000 2.385 205 E HA 0.121 4.470 4.350 -0.002 0.000 0.194 205 E C 0.348 176.991 176.600 0.073 0.000 1.013 205 E CA -0.536 55.894 56.400 0.048 0.000 0.866 205 E CB 0.245 29.977 29.700 0.053 0.000 0.832 205 E HN 0.264 nan 8.360 nan 0.000 0.500 206 L N 1.880 123.147 121.223 0.072 0.000 2.453 206 L HA 0.055 4.393 4.340 -0.002 0.000 0.272 206 L C -0.183 176.748 176.870 0.102 0.000 1.182 206 L CA 0.461 55.365 54.840 0.107 0.000 0.858 206 L CB 0.455 42.575 42.059 0.102 0.000 1.120 206 L HN -0.192 nan 8.230 nan 0.000 0.474 207 R N 5.853 126.427 120.500 0.124 0.000 2.207 207 R HA 0.498 4.836 4.340 -0.002 0.000 0.334 207 R C -0.907 175.464 176.300 0.118 0.000 1.013 207 R CA -0.257 55.915 56.100 0.121 0.000 0.858 207 R CB 0.697 31.078 30.300 0.135 0.000 1.094 207 R HN 0.600 nan 8.270 nan 0.000 0.457 208 I N 4.908 125.545 120.570 0.112 0.000 2.328 208 I HA 0.182 4.351 4.170 -0.002 0.000 0.287 208 I C -0.728 175.496 176.117 0.178 0.000 1.012 208 I CA -0.891 60.456 61.300 0.079 0.000 1.195 208 I CB 1.161 39.160 38.000 -0.002 0.000 1.350 208 I HN 0.236 nan 8.210 nan 0.000 0.464 209 L N 7.147 128.464 121.223 0.157 0.000 2.312 209 L HA 0.282 4.621 4.340 -0.002 0.000 0.281 209 L C -0.402 176.708 176.870 0.400 0.000 1.070 209 L CA -0.324 54.645 54.840 0.215 0.000 0.805 209 L CB 0.577 42.726 42.059 0.151 0.000 1.174 209 L HN 0.329 nan 8.230 nan 0.000 0.434 210 Y N 1.518 121.992 120.300 0.289 0.000 2.359 210 Y HA 0.503 5.051 4.550 -0.002 0.000 0.334 210 Y C 0.863 176.972 175.900 0.347 0.000 1.058 210 Y CA -0.755 57.597 58.100 0.421 0.000 1.244 210 Y CB 1.402 40.074 38.460 0.353 0.000 1.187 210 Y HN 0.615 nan 8.280 nan 0.000 0.510 211 G N 3.914 112.476 108.800 -0.396 0.000 3.993 211 G HA2 0.388 4.347 3.960 -0.002 0.000 0.294 211 G HA3 0.388 4.347 3.960 -0.002 0.000 0.294 211 G C 0.306 174.896 174.900 -0.516 0.000 1.043 211 G CA 0.149 45.066 45.100 -0.306 0.000 0.839 211 G HN 1.029 nan 8.290 nan 0.000 0.516 212 G N 0.007 108.153 108.800 -1.090 0.000 2.782 212 G HA2 0.420 4.378 3.960 -0.002 0.000 0.201 212 G HA3 0.420 4.378 3.960 -0.002 0.000 0.201 212 G C -0.126 174.657 174.900 -0.194 0.000 1.374 212 G CA -0.303 44.398 45.100 -0.665 0.000 1.039 212 G HN 0.124 nan 8.290 nan 0.000 0.576 213 S N -0.001 115.709 115.700 0.017 0.000 2.423 213 S HA 0.404 4.873 4.470 -0.002 0.000 0.302 213 S C -0.150 174.543 174.600 0.154 0.000 1.143 213 S CA -0.294 57.950 58.200 0.073 0.000 1.080 213 S CB 0.004 63.224 63.200 0.034 0.000 1.081 213 S HN 0.416 nan 8.310 nan 0.000 0.522 214 V N 5.207 125.173 119.914 0.087 0.000 2.555 214 V HA 0.658 4.776 4.120 -0.002 0.000 0.302 214 V C -0.219 175.848 176.094 -0.046 0.000 1.038 214 V CA -1.055 61.235 62.300 -0.017 0.000 0.887 214 V CB 1.891 33.617 31.823 -0.162 0.000 0.991 214 V HN 0.875 nan 8.190 nan 0.000 0.434 215 N N 2.108 120.755 118.700 -0.087 0.000 2.610 215 N HA 0.380 5.119 4.740 -0.002 0.000 0.264 215 N C 0.726 176.175 175.510 -0.102 0.000 1.348 215 N CA -0.228 52.788 53.050 -0.056 0.000 0.819 215 N CB 1.486 39.964 38.487 -0.016 0.000 1.521 215 N HN 0.563 nan 8.380 nan 0.000 0.497 216 G N -0.310 108.448 108.800 -0.070 0.000 2.615 216 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.213 216 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.213 216 G C 0.656 175.515 174.900 -0.069 0.000 1.135 216 G CA 0.834 45.886 45.100 -0.081 0.000 0.772 216 G HN 0.598 nan 8.290 nan 0.000 0.542 217 K N 0.721 121.088 120.400 -0.055 0.000 2.190 217 K HA 0.045 4.364 4.320 -0.002 0.000 0.202 217 K C 2.021 178.597 176.600 -0.041 0.000 1.045 217 K CA 0.892 57.156 56.287 -0.038 0.000 0.976 217 K CB -0.099 32.388 32.500 -0.021 0.000 0.849 217 K HN 0.346 nan 8.250 nan 0.000 0.468 218 N N 0.543 119.213 118.700 -0.051 0.000 2.336 218 N HA 0.104 4.843 4.740 -0.002 0.000 0.189 218 N C 1.249 176.720 175.510 -0.065 0.000 1.113 218 N CA 0.675 53.700 53.050 -0.042 0.000 0.858 218 N CB 0.197 38.669 38.487 -0.025 0.000 0.970 218 N HN 0.070 nan 8.380 nan 0.000 0.471 219 A N 1.611 124.339 122.820 -0.153 0.000 1.930 219 A HA -0.048 4.270 4.320 -0.002 0.000 0.217 219 A C 2.286 179.895 177.584 0.040 0.000 1.175 219 A CA 0.823 52.691 52.037 -0.282 0.000 0.627 219 A CB -0.430 18.237 19.000 -0.556 0.000 0.815 219 A HN 0.316 nan 8.150 nan 0.000 0.443 220 R N -0.507 120.014 120.500 0.034 0.000 2.092 220 R HA -0.084 4.254 4.340 -0.002 0.000 0.231 220 R C 2.445 178.824 176.300 0.132 0.000 1.119 220 R CA 1.750 57.916 56.100 0.110 0.000 0.970 220 R CB -0.750 29.576 30.300 0.043 0.000 0.864 220 R HN 0.713 nan 8.270 nan 0.000 0.440 221 T N -0.463 114.134 114.554 0.071 0.000 2.904 221 T HA -0.060 4.288 4.350 -0.002 0.000 0.267 221 T C 1.804 176.530 174.700 0.043 0.000 1.059 221 T CA 0.661 62.785 62.100 0.041 0.000 1.137 221 T CB -0.043 68.831 68.868 0.010 0.000 0.879 221 T HN 0.019 nan 8.240 nan 0.000 0.467 222 L N -0.212 121.069 121.223 0.097 0.000 2.109 222 L HA 0.277 4.615 4.340 -0.002 0.000 0.207 222 L C 2.198 179.158 176.870 0.151 0.000 1.086 222 L CA 1.325 56.231 54.840 0.109 0.000 0.760 222 L CB -1.146 41.059 42.059 0.245 0.000 0.910 222 L HN 0.423 nan 8.230 nan 0.000 0.437 223 Y N -0.504 119.912 120.300 0.193 0.000 2.509 223 Y HA -0.198 4.351 4.550 -0.002 0.000 0.293 223 Y C 2.602 178.505 175.900 0.006 0.000 1.133 223 Y CA 1.240 59.396 58.100 0.094 0.000 1.283 223 Y CB 0.145 38.705 38.460 0.166 0.000 1.001 223 Y HN 0.365 nan 8.280 nan 0.000 0.555 224 Q N 0.009 119.784 119.800 -0.041 0.000 2.291 224 Q HA -0.120 4.219 4.340 -0.002 0.000 0.205 224 Q C 0.185 176.093 176.000 -0.152 0.000 0.970 224 Q CA 0.478 56.236 55.803 -0.075 0.000 0.876 224 Q CB 0.180 28.911 28.738 -0.011 0.000 0.935 224 Q HN 0.340 nan 8.270 nan 0.000 0.455 225 Q N 0.453 120.140 119.800 -0.188 0.000 2.327 225 Q HA -0.006 4.333 4.340 -0.002 0.000 0.254 225 Q C 0.537 176.402 176.000 -0.224 0.000 0.952 225 Q CA 0.100 55.792 55.803 -0.186 0.000 0.884 225 Q CB 1.089 29.710 28.738 -0.194 0.000 1.224 225 Q HN 0.235 nan 8.270 nan 0.000 0.422 226 R N 2.269 122.674 120.500 -0.157 0.000 2.140 226 R HA -0.197 4.141 4.340 -0.002 0.000 0.250 226 R C 0.248 176.472 176.300 -0.127 0.000 1.150 226 R CA 2.240 58.261 56.100 -0.130 0.000 0.966 226 R CB 0.194 30.443 30.300 -0.085 0.000 0.869 226 R HN 0.604 nan 8.270 nan 0.000 0.445 227 D N -0.363 119.971 120.400 -0.111 0.000 2.501 227 D HA 0.102 4.740 4.640 -0.002 0.000 0.226 227 D C -0.786 175.518 176.300 0.005 0.000 1.198 227 D CA -0.031 53.950 54.000 -0.030 0.000 0.830 227 D CB 0.944 41.774 40.800 0.049 0.000 1.014 227 D HN 0.003 nan 8.370 nan 0.000 0.496 228 V N 1.793 121.594 119.914 -0.187 0.000 2.334 228 V HA 0.126 4.245 4.120 -0.002 0.000 0.267 228 V C 0.645 176.594 176.094 -0.241 0.000 1.040 228 V CA -0.440 61.727 62.300 -0.223 0.000 0.866 228 V CB 0.751 32.357 31.823 -0.361 0.000 1.019 228 V HN 0.027 nan 8.190 nan 0.000 0.468 229 N N 3.847 122.544 118.700 -0.005 0.000 2.322 229 N HA 0.479 5.218 4.740 -0.002 0.000 0.216 229 N C 0.655 176.251 175.510 0.144 0.000 1.144 229 N CA 0.400 53.516 53.050 0.109 0.000 0.830 229 N CB 0.730 39.281 38.487 0.107 0.000 1.034 229 N HN 0.907 nan 8.380 nan 0.000 0.484 230 G N -0.041 108.722 108.800 -0.062 0.000 2.278 230 G HA2 0.140 4.098 3.960 -0.002 0.000 0.265 230 G HA3 0.140 4.098 3.960 -0.002 0.000 0.265 230 G C -1.935 172.460 174.900 -0.842 0.000 1.329 230 G CA -1.039 43.849 45.100 -0.353 0.000 1.017 230 G HN 0.054 nan 8.290 nan 0.000 0.472 231 F N -0.955 119.110 119.950 0.191 0.000 2.628 231 F HA 0.669 5.195 4.527 -0.002 0.000 0.309 231 F C -0.445 175.449 175.800 0.157 0.000 1.108 231 F CA -0.731 57.385 58.000 0.194 0.000 0.971 231 F CB 2.215 41.316 39.000 0.169 0.000 1.279 231 F HN 0.500 nan 8.300 nan 0.000 0.441 232 L N 4.000 125.406 121.223 0.306 0.000 2.283 232 L HA 0.720 5.058 4.340 -0.002 0.000 0.281 232 L C -1.208 175.788 176.870 0.210 0.000 1.033 232 L CA -0.469 54.501 54.840 0.216 0.000 0.848 232 L CB 0.707 42.853 42.059 0.146 0.000 1.226 232 L HN 0.394 nan 8.230 nan 0.000 0.429 233 V N 5.407 125.472 119.914 0.251 0.000 2.439 233 V HA 0.635 4.754 4.120 -0.002 0.000 0.282 233 V C 0.964 177.153 176.094 0.158 0.000 1.039 233 V CA 0.167 62.606 62.300 0.232 0.000 0.913 233 V CB 0.783 32.829 31.823 0.373 0.000 0.983 233 V HN 0.834 nan 8.190 nan 0.000 0.460 234 G N 3.040 111.919 108.800 0.131 0.000 2.722 234 G HA2 0.282 4.241 3.960 -0.002 0.000 0.201 234 G HA3 0.282 4.241 3.960 -0.002 0.000 0.201 234 G C 1.375 176.345 174.900 0.116 0.000 1.926 234 G CA 0.566 45.730 45.100 0.107 0.000 0.872 234 G HN 0.897 nan 8.290 nan 0.000 0.581 235 G N 1.038 109.893 108.800 0.092 0.000 2.553 235 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.218 235 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.218 235 G C 1.967 176.932 174.900 0.107 0.000 1.195 235 G CA 2.056 47.206 45.100 0.082 0.000 0.779 235 G HN 0.944 nan 8.290 nan 0.000 0.577 236 A N 0.719 123.615 122.820 0.127 0.000 2.259 236 A HA 0.133 4.452 4.320 -0.002 0.000 0.212 236 A C 2.521 180.271 177.584 0.276 0.000 1.178 236 A CA 2.066 54.204 52.037 0.168 0.000 0.734 236 A CB -0.510 18.575 19.000 0.142 0.000 0.774 236 A HN 0.788 nan 8.150 nan 0.000 0.481 237 S N -1.088 114.764 115.700 0.253 0.000 2.496 237 S HA 0.061 4.530 4.470 -0.002 0.000 0.224 237 S C 1.233 176.008 174.600 0.291 0.000 0.996 237 S CA 0.471 58.803 58.200 0.220 0.000 0.927 237 S CB -0.150 63.080 63.200 0.050 0.000 0.774 237 S HN 0.246 nan 8.310 nan 0.000 0.524 238 L N 1.008 122.322 121.223 0.152 0.000 2.611 238 L HA 0.466 4.805 4.340 -0.002 0.000 0.229 238 L C 0.420 177.272 176.870 -0.030 0.000 1.137 238 L CA 0.745 55.551 54.840 -0.055 0.000 0.901 238 L CB -1.205 40.781 42.059 -0.121 0.000 1.098 238 L HN 0.348 nan 8.230 nan 0.000 0.456 239 K N -0.607 119.862 120.400 0.115 0.000 2.350 239 K HA 0.370 4.689 4.320 -0.002 0.000 0.241 239 K C -1.654 175.087 176.600 0.235 0.000 0.994 239 K CA -1.763 54.597 56.287 0.122 0.000 0.839 239 K CB 1.713 34.283 32.500 0.116 0.000 1.244 239 K HN -0.387 nan 8.250 nan 0.000 0.443 240 P HA -0.209 nan 4.420 nan 0.000 0.216 240 P C 0.882 178.311 177.300 0.215 0.000 1.150 240 P CA 1.238 64.459 63.100 0.202 0.000 0.837 240 P CB 0.269 32.035 31.700 0.110 0.000 0.786 241 E N -1.396 118.901 120.200 0.161 0.000 2.233 241 E HA -0.250 4.098 4.350 -0.002 0.000 0.199 241 E C 1.651 178.328 176.600 0.129 0.000 1.004 241 E CA 0.685 57.154 56.400 0.115 0.000 0.819 241 E CB -0.640 29.119 29.700 0.098 0.000 0.738 241 E HN 0.106 nan 8.360 nan 0.000 0.478 242 F N 0.511 120.524 119.950 0.106 0.000 2.192 242 F HA -0.233 4.293 4.527 -0.002 0.000 0.301 242 F C 2.159 177.943 175.800 -0.027 0.000 1.079 242 F CA 1.579 59.614 58.000 0.058 0.000 1.303 242 F CB -0.389 38.700 39.000 0.149 0.000 1.024 242 F HN 0.079 nan 8.300 nan 0.000 0.494 243 V N -1.174 118.751 119.914 0.019 0.000 2.515 243 V HA -0.228 3.891 4.120 -0.002 0.000 0.250 243 V C 1.876 177.884 176.094 -0.144 0.000 1.058 243 V CA 2.422 64.673 62.300 -0.082 0.000 1.064 243 V CB -0.748 31.102 31.823 0.044 0.000 0.675 243 V HN 0.306 nan 8.190 nan 0.000 0.461 244 D N 0.536 120.874 120.400 -0.103 0.000 2.178 244 D HA -0.061 4.578 4.640 -0.002 0.000 0.202 244 D C 2.188 178.380 176.300 -0.181 0.000 0.974 244 D CA 1.879 55.815 54.000 -0.106 0.000 0.841 244 D CB -0.002 40.757 40.800 -0.069 0.000 0.953 244 D HN 0.549 nan 8.370 nan 0.000 0.478 245 I N 1.159 121.560 120.570 -0.281 0.000 2.226 245 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 245 I C 2.509 178.398 176.117 -0.381 0.000 1.100 245 I CA 0.797 61.866 61.300 -0.384 0.000 1.374 245 I CB -0.182 37.538 38.000 -0.466 0.000 1.057 245 I HN -0.073 nan 8.210 nan 0.000 0.413 246 I N 0.729 120.993 120.570 -0.509 0.000 2.226 246 I HA -0.286 3.882 4.170 -0.002 0.000 0.245 246 I C 2.388 178.409 176.117 -0.160 0.000 1.100 246 I CA 1.548 62.621 61.300 -0.378 0.000 1.374 246 I CB -0.408 37.345 38.000 -0.412 0.000 1.057 246 I HN 0.150 nan 8.210 nan 0.000 0.413 247 K N 0.948 121.262 120.400 -0.143 0.000 2.211 247 K HA -0.037 4.281 4.320 -0.002 0.000 0.203 247 K C 2.108 178.612 176.600 -0.160 0.000 1.050 247 K CA 1.119 57.349 56.287 -0.095 0.000 0.945 247 K CB -0.181 32.275 32.500 -0.072 0.000 0.732 247 K HN 0.292 nan 8.250 nan 0.000 0.451 248 A N 1.036 123.764 122.820 -0.153 0.000 2.178 248 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 248 A C 1.891 179.308 177.584 -0.280 0.000 1.157 248 A CA 1.735 53.695 52.037 -0.129 0.000 0.689 248 A CB -0.802 18.171 19.000 -0.045 0.000 0.787 248 A HN 0.429 nan 8.150 nan 0.000 0.465 249 T N -1.145 113.147 114.554 -0.437 0.000 3.169 249 T HA 0.152 4.500 4.350 -0.002 0.000 0.250 249 T C 0.786 175.064 174.700 -0.703 0.000 1.111 249 T CA 0.141 61.698 62.100 -0.906 0.000 1.010 249 T CB -0.541 68.021 68.868 -0.510 0.000 0.984 249 T HN 0.756 nan 8.240 nan 0.000 0.537 250 Q N 0.000 119.413 119.800 -0.645 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.401 55.803 -0.671 0.000 1.022 250 Q CB 0.000 28.240 28.738 -0.830 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481