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 3ga0_1_A DATA FIRST_RESID 10 DATA SEQUENCE NGPMHPRPLV ALLDGRDCTV EMPILKDVAT VAFCDAQSTQ EIHEKVLNEA DATA SEQUENCE VGALMYHTIT LTREDLEKFK ALRIIVRIGS GFDNIDIKSA GDLGIAVCNV DATA SEQUENCE PAASVEETAD STLCHILNLY RRTTWLHQAL REGTRVQSVE QIREVASGAA DATA SEQUENCE RIRGETLGII GLERVGQAVA LRAKAFGFNV LFYDPYLSDG IERALGLQRV DATA SEQUENCE STLQDLLFHS DCVTLHCGLN EHNHHLINDF TVKQMRQGAF LVNTARGGLV DATA SEQUENCE DEKALAQALK EGRIRGAALD VHESEPFSFS QGPLKDAPNL ICTPHAAWYS DATA SEQUENCE EQASIEMREE AAREIRRAIT GRIPDSLKNC VNKDHLT 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.541 175.510 0.051 0.000 1.280 10 N CA 0.000 53.082 53.050 0.053 0.000 0.885 10 N CB 0.000 38.515 38.487 0.046 0.000 1.341 11 G N 0.894 109.721 108.800 0.044 0.000 2.873 11 G HA2 0.207 4.167 3.960 -0.000 0.000 0.170 11 G HA3 0.207 4.167 3.960 -0.000 0.000 0.170 11 G C -1.325 173.573 174.900 -0.005 0.000 1.608 11 G CA 0.139 45.251 45.100 0.021 0.000 1.084 11 G HN 0.139 nan 8.290 nan 0.000 0.563 12 P HA 0.261 nan 4.420 nan 0.000 0.218 12 P C 0.515 177.659 177.300 -0.260 0.000 1.151 12 P CA 0.825 63.864 63.100 -0.102 0.000 0.850 12 P CB 0.374 32.029 31.700 -0.074 0.000 0.801 13 M N -3.494 115.898 119.600 -0.345 0.000 3.331 13 M HA 0.227 4.707 4.480 -0.000 0.000 0.281 13 M C -0.207 175.852 176.300 -0.402 0.000 1.338 13 M CA -0.558 54.385 55.300 -0.596 0.000 0.827 13 M CB 1.829 34.272 32.600 -0.262 0.000 1.674 13 M HN -0.117 nan 8.290 nan 0.000 0.477 14 H N -1.392 117.683 119.070 0.008 0.000 2.356 14 H HA 0.253 4.809 4.556 0.000 0.000 0.149 14 H C -1.549 173.784 175.328 0.008 0.000 1.057 14 H CA 0.626 56.679 56.048 0.008 0.000 1.093 14 H CB -1.810 27.956 29.762 0.006 0.000 0.960 14 H HN 0.323 nan 8.280 nan 0.000 0.316 15 P HA -0.240 nan 4.420 nan 0.000 0.227 15 P C 0.343 177.688 177.300 0.074 0.000 0.791 15 P CA 1.923 65.083 63.100 0.100 0.000 1.075 15 P CB 0.026 31.762 31.700 0.060 0.000 0.728 16 R N -0.754 119.779 120.500 0.054 0.000 2.532 16 R HA 0.517 4.857 4.340 -0.000 0.000 0.297 16 R C -2.933 173.392 176.300 0.041 0.000 0.984 16 R CA -2.121 54.005 56.100 0.043 0.000 0.884 16 R CB 1.520 31.840 30.300 0.032 0.000 1.182 16 R HN 0.032 nan 8.270 nan 0.000 0.442 17 P HA 0.051 nan 4.420 nan 0.000 0.274 17 P C -0.905 176.416 177.300 0.036 0.000 1.237 17 P CA -0.604 62.521 63.100 0.042 0.000 0.793 17 P CB 0.875 32.598 31.700 0.039 0.000 0.977 18 L N 2.707 123.953 121.223 0.037 0.000 2.305 18 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 18 L C -0.799 176.096 176.870 0.042 0.000 1.085 18 L CA -0.265 54.599 54.840 0.039 0.000 0.813 18 L CB 0.959 43.042 42.059 0.039 0.000 1.157 18 L HN 0.074 nan 8.230 nan 0.000 0.436 19 V N 5.219 125.160 119.914 0.044 0.000 2.482 19 V HA 0.770 4.890 4.120 -0.000 0.000 0.295 19 V C -0.148 175.982 176.094 0.060 0.000 1.026 19 V CA -0.447 61.878 62.300 0.043 0.000 0.856 19 V CB 1.317 33.159 31.823 0.032 0.000 1.001 19 V HN 0.955 nan 8.190 nan 0.000 0.424 20 A N 4.758 127.618 122.820 0.066 0.000 2.318 20 A HA 0.827 5.147 4.320 -0.000 0.000 0.324 20 A C -0.867 176.775 177.584 0.096 0.000 1.170 20 A CA -0.590 51.501 52.037 0.090 0.000 0.810 20 A CB 1.190 20.251 19.000 0.102 0.000 1.198 20 A HN 0.877 nan 8.150 nan 0.000 0.484 21 L N 4.287 125.596 121.223 0.143 0.000 2.295 21 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 21 L C 0.695 177.662 176.870 0.162 0.000 1.079 21 L CA 0.052 54.985 54.840 0.156 0.000 0.830 21 L CB -0.101 42.084 42.059 0.210 0.000 1.200 21 L HN 0.810 nan 8.230 nan 0.000 0.438 22 L N 2.879 124.176 121.223 0.124 0.000 2.023 22 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 22 L C 0.834 177.768 176.870 0.107 0.000 1.073 22 L CA 0.950 55.857 54.840 0.113 0.000 0.745 22 L CB -0.398 41.719 42.059 0.097 0.000 0.900 22 L HN 0.706 nan 8.230 nan 0.000 0.435 23 D N -0.389 120.085 120.400 0.123 0.000 2.894 23 D HA 0.309 4.949 4.640 -0.000 0.000 0.273 23 D C 0.294 176.633 176.300 0.065 0.000 1.328 23 D CA -0.027 54.021 54.000 0.080 0.000 0.845 23 D CB 0.521 41.348 40.800 0.045 0.000 1.072 23 D HN 0.191 nan 8.370 nan 0.000 0.484 24 G N 0.101 108.961 108.800 0.100 0.000 2.645 24 G HA2 0.493 4.453 3.960 -0.000 0.000 0.292 24 G HA3 0.493 4.453 3.960 -0.000 0.000 0.292 24 G C -0.293 174.639 174.900 0.053 0.000 1.415 24 G CA -1.134 43.984 45.100 0.030 0.000 0.785 24 G HN 0.158 nan 8.290 nan 0.000 0.483 25 R N -0.601 119.830 120.500 -0.116 0.000 2.569 25 R HA 0.357 4.697 4.340 -0.000 0.000 0.422 25 R C -1.114 174.681 176.300 -0.841 0.000 0.980 25 R CA -0.435 55.419 56.100 -0.409 0.000 1.164 25 R CB 0.917 31.147 30.300 -0.117 0.000 1.520 25 R HN 0.328 nan 8.270 nan 0.000 0.567 26 D N 0.329 120.451 120.400 -0.464 0.000 2.696 26 D HA 0.276 4.916 4.640 -0.000 0.000 0.251 26 D C -0.736 175.462 176.300 -0.170 0.000 1.188 26 D CA -0.571 53.221 54.000 -0.346 0.000 0.876 26 D CB 2.094 42.791 40.800 -0.171 0.000 1.334 26 D HN 0.187 nan 8.370 nan 0.000 0.540 27 C N 2.872 122.079 119.300 -0.154 0.000 3.098 27 C HA 0.094 4.554 4.460 -0.000 0.000 0.265 27 C C 2.025 177.024 174.990 0.015 0.000 1.572 27 C CA 0.116 59.129 59.018 -0.008 0.000 1.788 27 C CB -0.973 26.809 27.740 0.070 0.000 2.982 27 C HN 0.755 nan 8.230 nan 0.000 0.532 28 T N -2.232 112.319 114.554 -0.006 0.000 2.995 28 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 28 T C 1.511 176.228 174.700 0.028 0.000 1.091 28 T CA 1.255 63.363 62.100 0.013 0.000 1.128 28 T CB -0.190 68.679 68.868 0.003 0.000 0.891 28 T HN 0.288 nan 8.240 nan 0.000 0.492 29 V N 1.266 121.202 119.914 0.038 0.000 2.649 29 V HA 0.043 4.162 4.120 -0.000 0.000 0.248 29 V C 2.487 178.605 176.094 0.040 0.000 1.054 29 V CA 1.266 63.592 62.300 0.044 0.000 1.073 29 V CB -0.464 31.396 31.823 0.062 0.000 0.699 29 V HN 0.379 nan 8.190 nan 0.000 0.463 30 E N -0.581 119.644 120.200 0.041 0.000 2.216 30 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 30 E C 2.103 178.726 176.600 0.037 0.000 0.988 30 E CA 0.517 56.939 56.400 0.037 0.000 0.834 30 E CB -0.242 29.482 29.700 0.040 0.000 0.772 30 E HN 0.264 nan 8.360 nan 0.000 0.479 31 M N 0.455 120.081 119.600 0.042 0.000 2.108 31 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 31 M C -0.864 175.457 176.300 0.036 0.000 1.066 31 M CA 1.486 56.813 55.300 0.044 0.000 1.107 31 M CB -1.586 31.044 32.600 0.049 0.000 1.356 31 M HN 0.018 nan 8.290 nan 0.000 0.406 32 P HA 0.058 nan 4.420 nan 0.000 0.231 32 P C 1.526 178.839 177.300 0.022 0.000 1.168 32 P CA 0.923 64.038 63.100 0.025 0.000 0.779 32 P CB -0.049 31.664 31.700 0.023 0.000 0.844 33 I N -1.491 119.092 120.570 0.022 0.000 2.585 33 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 33 I C 2.009 178.137 176.117 0.018 0.000 1.129 33 I CA 0.980 62.291 61.300 0.017 0.000 1.455 33 I CB -0.243 37.766 38.000 0.014 0.000 1.111 33 I HN -0.139 nan 8.210 nan 0.000 0.433 34 L N 0.260 121.497 121.223 0.023 0.000 2.416 34 L HA -0.005 4.335 4.340 -0.000 0.000 0.216 34 L C 2.378 179.264 176.870 0.028 0.000 1.098 34 L CA 0.321 55.175 54.840 0.025 0.000 0.840 34 L CB -0.342 41.735 42.059 0.031 0.000 0.981 34 L HN 0.162 nan 8.230 nan 0.000 0.462 35 K N 1.278 121.696 120.400 0.030 0.000 2.044 35 K HA -0.307 4.013 4.320 -0.000 0.000 0.224 35 K C 1.694 178.310 176.600 0.027 0.000 1.056 35 K CA 2.655 58.961 56.287 0.031 0.000 0.962 35 K CB -0.198 32.319 32.500 0.029 0.000 0.730 35 K HN 0.443 nan 8.250 nan 0.000 0.453 36 D N -0.065 120.348 120.400 0.022 0.000 2.269 36 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 36 D C 1.740 178.051 176.300 0.018 0.000 0.963 36 D CA 1.438 55.450 54.000 0.019 0.000 0.864 36 D CB -0.173 40.636 40.800 0.015 0.000 0.936 36 D HN 0.326 nan 8.370 nan 0.000 0.505 37 V N -3.437 116.488 119.914 0.018 0.000 3.644 37 V HA 0.657 4.777 4.120 -0.000 0.000 0.267 37 V C 0.783 176.889 176.094 0.021 0.000 1.277 37 V CA 0.149 62.460 62.300 0.017 0.000 1.096 37 V CB -0.194 31.637 31.823 0.013 0.000 0.828 37 V HN 0.366 nan 8.190 nan 0.000 0.446 38 A N -0.109 122.726 122.820 0.025 0.000 2.556 38 A HA 0.764 5.084 4.320 -0.000 0.000 0.294 38 A C -0.212 177.393 177.584 0.034 0.000 1.091 38 A CA -0.348 51.707 52.037 0.030 0.000 0.704 38 A CB 1.398 20.416 19.000 0.030 0.000 1.300 38 A HN 0.225 nan 8.150 nan 0.000 0.406 39 T N 1.595 116.170 114.554 0.036 0.000 2.727 39 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 39 T C -0.136 174.592 174.700 0.045 0.000 0.942 39 T CA -0.216 61.906 62.100 0.036 0.000 0.997 39 T CB 0.489 69.375 68.868 0.029 0.000 0.917 39 T HN 0.477 nan 8.240 nan 0.000 0.487 40 V N 2.951 122.900 119.914 0.058 0.000 2.498 40 V HA 0.750 4.870 4.120 -0.000 0.000 0.279 40 V C 0.324 176.469 176.094 0.084 0.000 1.048 40 V CA -0.549 61.804 62.300 0.088 0.000 0.967 40 V CB 0.662 32.553 31.823 0.115 0.000 0.988 40 V HN 1.107 nan 8.190 nan 0.000 0.473 41 A N 5.305 128.179 122.820 0.089 0.000 2.547 41 A HA 0.893 5.213 4.320 -0.000 0.000 0.297 41 A C -1.135 176.491 177.584 0.071 0.000 1.056 41 A CA -0.583 51.444 52.037 -0.015 0.000 0.688 41 A CB 1.479 20.438 19.000 -0.068 0.000 1.282 41 A HN 0.882 nan 8.150 nan 0.000 0.400 42 F N -0.597 119.376 119.950 0.037 0.000 2.520 42 F HA 0.637 5.164 4.527 -0.000 0.000 0.322 42 F C 0.355 176.158 175.800 0.005 0.000 1.103 42 F CA -1.131 56.888 58.000 0.032 0.000 0.926 42 F CB 1.162 40.186 39.000 0.040 0.000 1.154 42 F HN 0.317 nan 8.300 nan 0.000 0.453 43 C N 0.684 120.056 119.300 0.120 0.000 2.906 43 C HA 0.140 4.600 4.460 -0.000 0.000 0.274 43 C C 0.689 175.692 174.990 0.021 0.000 1.257 43 C CA 0.065 59.069 59.018 -0.024 0.000 1.695 43 C CB -1.552 26.152 27.740 -0.059 0.000 1.958 43 C HN 1.069 nan 8.230 nan 0.000 0.619 44 D N 1.496 121.980 120.400 0.139 0.000 2.713 44 D HA -0.187 4.453 4.640 -0.000 0.000 0.231 44 D C 0.175 176.495 176.300 0.033 0.000 1.173 44 D CA 0.984 55.046 54.000 0.103 0.000 0.628 44 D CB -0.661 40.223 40.800 0.140 0.000 1.033 44 D HN 0.605 nan 8.370 nan 0.000 0.419 45 A N 0.457 123.291 122.820 0.023 0.000 2.276 45 A HA 0.441 4.761 4.320 -0.000 0.000 0.316 45 A C 1.114 178.704 177.584 0.009 0.000 1.229 45 A CA -0.313 51.725 52.037 0.002 0.000 0.851 45 A CB 1.311 20.306 19.000 -0.008 0.000 1.165 45 A HN 0.289 nan 8.150 nan 0.000 0.513 46 Q N 1.298 121.099 119.800 0.001 0.000 2.187 46 Q HA -0.013 4.327 4.340 -0.000 0.000 0.199 46 Q C 0.973 176.977 176.000 0.008 0.000 0.957 46 Q CA 1.401 57.203 55.803 -0.002 0.000 0.857 46 Q CB 0.097 28.833 28.738 -0.003 0.000 0.929 46 Q HN 0.944 nan 8.270 nan 0.000 0.453 47 S N -2.856 112.852 115.700 0.013 0.000 2.840 47 S HA 0.233 4.703 4.470 -0.000 0.000 0.307 47 S C 0.699 175.318 174.600 0.031 0.000 1.180 47 S CA -0.153 58.062 58.200 0.024 0.000 0.846 47 S CB 1.117 64.329 63.200 0.019 0.000 1.233 47 S HN 0.110 nan 8.310 nan 0.000 0.548 48 T N 1.069 115.647 114.554 0.040 0.000 2.915 48 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 48 T C 1.555 176.249 174.700 -0.010 0.000 1.071 48 T CA 1.495 63.618 62.100 0.037 0.000 1.132 48 T CB -0.427 68.472 68.868 0.051 0.000 0.878 48 T HN 0.541 nan 8.240 nan 0.000 0.479 49 Q N 1.132 120.929 119.800 -0.005 0.000 2.167 49 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 49 Q C 2.104 178.098 176.000 -0.011 0.000 0.970 49 Q CA 1.012 56.808 55.803 -0.012 0.000 0.855 49 Q CB -0.148 28.588 28.738 -0.004 0.000 0.911 49 Q HN 0.593 nan 8.270 nan 0.000 0.438 50 E N -0.416 119.775 120.200 -0.016 0.000 2.481 50 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 50 E C -0.479 176.063 176.600 -0.097 0.000 1.047 50 E CA -0.144 56.236 56.400 -0.033 0.000 0.867 50 E CB 0.301 29.986 29.700 -0.026 0.000 0.858 50 E HN 0.286 nan 8.360 nan 0.000 0.513 51 I N 1.466 121.989 120.570 -0.078 0.000 2.352 51 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 51 I C 0.414 176.487 176.117 -0.074 0.000 1.036 51 I CA -0.348 60.884 61.300 -0.113 0.000 1.336 51 I CB 0.644 38.618 38.000 -0.043 0.000 1.407 51 I HN 0.077 nan 8.210 nan 0.000 0.497 52 H N 3.416 122.461 119.070 -0.042 0.000 2.871 52 H HA -0.073 4.483 4.556 -0.000 0.000 0.377 52 H C 0.934 176.216 175.328 -0.078 0.000 1.307 52 H CA -0.202 55.814 56.048 -0.054 0.000 1.449 52 H CB 0.945 30.678 29.762 -0.048 0.000 1.452 52 H HN 0.602 nan 8.280 nan 0.000 0.619 53 E N 0.972 121.215 120.200 0.071 0.000 2.031 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 53 E C 1.660 178.244 176.600 -0.028 0.000 0.994 53 E CA 1.286 57.677 56.400 -0.016 0.000 0.800 53 E CB 0.094 29.775 29.700 -0.031 0.000 0.752 53 E HN 0.376 nan 8.360 nan 0.000 0.447 54 K N 0.064 120.462 120.400 -0.003 0.000 2.059 54 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 54 K C 2.177 178.776 176.600 -0.001 0.000 1.050 54 K CA 1.640 57.924 56.287 -0.005 0.000 0.927 54 K CB -0.832 31.671 32.500 0.004 0.000 0.714 54 K HN 0.156 nan 8.250 nan 0.000 0.447 55 V N 2.148 122.071 119.914 0.014 0.000 2.287 55 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 55 V C 2.503 178.593 176.094 -0.007 0.000 1.053 55 V CA 1.642 63.959 62.300 0.030 0.000 1.027 55 V CB -0.594 31.254 31.823 0.042 0.000 0.646 55 V HN 0.223 nan 8.190 nan 0.000 0.447 56 L N 0.229 121.343 121.223 -0.182 0.000 2.046 56 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 56 L C 2.205 178.981 176.870 -0.156 0.000 1.077 56 L CA 2.148 56.723 54.840 -0.442 0.000 0.747 56 L CB -0.907 40.821 42.059 -0.552 0.000 0.896 56 L HN 0.437 nan 8.230 nan 0.000 0.432 57 N N -0.696 117.954 118.700 -0.083 0.000 2.396 57 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 57 N C 1.509 177.023 175.510 0.008 0.000 1.028 57 N CA 0.727 53.757 53.050 -0.033 0.000 0.893 57 N CB 0.221 38.685 38.487 -0.039 0.000 0.967 57 N HN 0.408 nan 8.380 nan 0.000 0.440 58 E N -0.021 120.195 120.200 0.028 0.000 2.414 58 E HA 0.233 4.583 4.350 -0.000 0.000 0.208 58 E C -0.052 176.589 176.600 0.069 0.000 0.820 58 E CA -0.272 56.149 56.400 0.035 0.000 1.143 58 E CB 0.490 30.197 29.700 0.013 0.000 1.150 58 E HN 0.174 nan 8.360 nan 0.000 0.540 59 A N 1.956 124.844 122.820 0.113 0.000 2.572 59 A HA -0.017 4.303 4.320 -0.000 0.000 0.256 59 A C 1.313 178.957 177.584 0.100 0.000 1.041 59 A CA 0.198 52.313 52.037 0.129 0.000 0.790 59 A CB 0.047 19.180 19.000 0.222 0.000 0.947 59 A HN 0.067 nan 8.150 nan 0.000 0.518 60 V N 3.501 123.451 119.914 0.059 0.000 2.379 60 V HA 0.141 4.261 4.120 -0.000 0.000 0.243 60 V C 1.536 177.636 176.094 0.010 0.000 1.035 60 V CA 1.695 64.017 62.300 0.037 0.000 1.035 60 V CB -0.916 30.927 31.823 0.033 0.000 0.673 60 V HN 1.025 nan 8.190 nan 0.000 0.457 61 G N -1.073 107.731 108.800 0.006 0.000 2.519 61 G HA2 0.719 4.679 3.960 -0.000 0.000 0.307 61 G HA3 0.719 4.679 3.960 -0.000 0.000 0.307 61 G C -1.294 173.589 174.900 -0.028 0.000 1.266 61 G CA 0.027 45.112 45.100 -0.024 0.000 0.970 61 G HN 0.480 nan 8.290 nan 0.000 0.481 62 A N 1.006 123.784 122.820 -0.071 0.000 2.371 62 A HA 0.816 5.136 4.320 -0.000 0.000 0.311 62 A C -0.926 176.615 177.584 -0.071 0.000 1.068 62 A CA -0.518 51.477 52.037 -0.069 0.000 0.744 62 A CB 1.363 20.273 19.000 -0.151 0.000 1.239 62 A HN 0.643 nan 8.150 nan 0.000 0.435 63 L N 2.734 123.932 121.223 -0.042 0.000 2.329 63 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 63 L C -0.050 176.779 176.870 -0.068 0.000 1.014 63 L CA -0.275 54.521 54.840 -0.075 0.000 0.814 63 L CB 1.714 43.738 42.059 -0.058 0.000 1.257 63 L HN 0.941 nan 8.230 nan 0.000 0.424 64 M N 0.714 120.227 119.600 -0.144 0.000 2.520 64 M HA 0.528 5.008 4.480 -0.000 0.000 0.280 64 M C -1.703 174.480 176.300 -0.195 0.000 1.232 64 M CA -0.752 54.501 55.300 -0.078 0.000 0.892 64 M CB 2.098 34.688 32.600 -0.017 0.000 1.728 64 M HN 0.278 nan 8.290 nan 0.000 0.475 65 Y N -0.308 119.978 120.300 -0.023 0.000 3.045 65 Y HA 0.412 4.962 4.550 0.000 0.000 0.391 65 Y C 1.964 177.874 175.900 0.015 0.000 1.234 65 Y CA 0.154 58.249 58.100 -0.008 0.000 1.281 65 Y CB 0.044 38.504 38.460 -0.001 0.000 1.401 65 Y HN 0.813 nan 8.280 nan 0.000 0.837 66 H N -2.195 116.927 119.070 0.087 0.000 2.575 66 H HA 0.166 4.722 4.556 -0.000 0.000 0.267 66 H C 1.072 176.403 175.328 0.005 0.000 0.966 66 H CA 1.057 57.106 56.048 0.002 0.000 1.165 66 H CB -0.905 28.804 29.762 -0.087 0.000 1.433 66 H HN 0.500 nan 8.280 nan 0.000 0.544 67 T N 1.586 115.906 114.554 -0.390 0.000 2.746 67 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 67 T C 1.180 175.826 174.700 -0.090 0.000 1.039 67 T CA 0.960 62.883 62.100 -0.294 0.000 1.142 67 T CB 0.164 68.888 68.868 -0.240 0.000 0.866 67 T HN 0.330 nan 8.240 nan 0.000 0.444 68 I N 2.087 122.640 120.570 -0.028 0.000 2.377 68 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 68 I C -0.757 175.380 176.117 0.034 0.000 0.987 68 I CA -0.596 60.712 61.300 0.014 0.000 1.185 68 I CB 1.564 39.583 38.000 0.033 0.000 1.341 68 I HN 0.019 nan 8.210 nan 0.000 0.455 69 T N 8.163 122.742 114.554 0.041 0.000 2.856 69 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 69 T C -0.135 174.594 174.700 0.049 0.000 0.980 69 T CA -0.293 61.836 62.100 0.048 0.000 1.091 69 T CB 0.774 69.672 68.868 0.049 0.000 0.936 69 T HN 0.380 nan 8.240 nan 0.000 0.503 70 L N 4.120 125.369 121.223 0.043 0.000 2.316 70 L HA 0.432 4.772 4.340 -0.000 0.000 0.280 70 L C 0.895 177.786 176.870 0.035 0.000 1.006 70 L CA -0.793 54.072 54.840 0.042 0.000 0.836 70 L CB 1.385 43.451 42.059 0.012 0.000 1.221 70 L HN 0.780 nan 8.230 nan 0.000 0.418 71 T N -1.335 113.246 114.554 0.045 0.000 2.936 71 T HA 0.311 4.660 4.350 -0.000 0.000 0.282 71 T C 0.995 175.718 174.700 0.039 0.000 1.003 71 T CA -0.757 61.363 62.100 0.034 0.000 1.005 71 T CB 1.995 70.882 68.868 0.031 0.000 1.097 71 T HN 0.568 nan 8.240 nan 0.000 0.532 72 R N 0.752 121.269 120.500 0.027 0.000 2.134 72 R HA -0.194 4.146 4.340 -0.000 0.000 0.248 72 R C 2.085 178.411 176.300 0.044 0.000 1.143 72 R CA 2.436 58.554 56.100 0.030 0.000 0.957 72 R CB -1.028 29.284 30.300 0.020 0.000 0.867 72 R HN 0.879 nan 8.270 nan 0.000 0.441 73 E N -0.250 119.974 120.200 0.040 0.000 2.070 73 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 73 E C 1.569 178.207 176.600 0.064 0.000 1.004 73 E CA 1.729 58.153 56.400 0.041 0.000 0.805 73 E CB -0.185 29.532 29.700 0.029 0.000 0.744 73 E HN 0.509 nan 8.360 nan 0.000 0.451 74 D N 0.392 120.845 120.400 0.088 0.000 2.117 74 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 74 D C 2.129 178.597 176.300 0.280 0.000 0.987 74 D CA 0.799 54.892 54.000 0.156 0.000 0.829 74 D CB -0.248 40.653 40.800 0.169 0.000 0.961 74 D HN 0.177 nan 8.370 nan 0.000 0.460 75 L N 0.787 122.129 121.223 0.199 0.000 2.056 75 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 75 L C 2.304 179.299 176.870 0.209 0.000 1.078 75 L CA 1.005 55.964 54.840 0.199 0.000 0.749 75 L CB -0.331 41.764 42.059 0.060 0.000 0.901 75 L HN -0.063 nan 8.230 nan 0.000 0.433 76 E N 0.123 120.398 120.200 0.125 0.000 2.267 76 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 76 E C 2.050 178.698 176.600 0.081 0.000 0.998 76 E CA 1.043 57.495 56.400 0.085 0.000 0.830 76 E CB 0.046 29.776 29.700 0.050 0.000 0.751 76 E HN 0.446 nan 8.360 nan 0.000 0.491 77 K N -0.089 120.362 120.400 0.085 0.000 2.116 77 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 77 K C 0.246 176.797 176.600 -0.082 0.000 1.052 77 K CA 0.261 56.527 56.287 -0.036 0.000 0.952 77 K CB 0.021 32.441 32.500 -0.132 0.000 0.729 77 K HN -0.023 nan 8.250 nan 0.000 0.446 78 F N 1.886 121.836 119.950 -0.001 0.000 2.538 78 F HA 0.010 4.537 4.527 -0.000 0.000 0.371 78 F C 1.460 177.259 175.800 -0.002 0.000 1.087 78 F CA 0.446 58.445 58.000 -0.001 0.000 1.250 78 F CB 0.673 39.671 39.000 -0.003 0.000 1.110 78 F HN -0.174 nan 8.300 nan 0.000 0.570 79 K N 2.108 122.590 120.400 0.136 0.000 2.313 79 K HA 0.264 4.584 4.320 -0.000 0.000 0.197 79 K C 1.145 177.790 176.600 0.074 0.000 1.061 79 K CA 0.688 57.020 56.287 0.075 0.000 0.980 79 K CB 0.439 32.954 32.500 0.026 0.000 0.888 79 K HN 0.620 nan 8.250 nan 0.000 0.502 80 A N 0.913 123.789 122.820 0.093 0.000 2.589 80 A HA 0.190 4.510 4.320 -0.000 0.000 0.283 80 A C -0.242 177.384 177.584 0.070 0.000 1.187 80 A CA -0.395 51.683 52.037 0.068 0.000 0.957 80 A CB 0.249 19.281 19.000 0.053 0.000 1.175 80 A HN 0.085 nan 8.150 nan 0.000 0.532 81 L N 0.343 121.620 121.223 0.090 0.000 2.418 81 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 81 L C 1.146 178.011 176.870 -0.007 0.000 1.135 81 L CA 0.408 55.269 54.840 0.034 0.000 0.870 81 L CB 0.586 42.637 42.059 -0.013 0.000 1.154 81 L HN 0.391 nan 8.230 nan 0.000 0.462 82 R N 3.970 124.456 120.500 -0.022 0.000 2.164 82 R HA 0.459 4.799 4.340 -0.000 0.000 0.198 82 R C -0.202 176.066 176.300 -0.053 0.000 1.028 82 R CA 0.237 56.321 56.100 -0.027 0.000 1.083 82 R CB 0.391 30.684 30.300 -0.012 0.000 1.026 82 R HN 0.670 nan 8.270 nan 0.000 0.514 83 I N 0.523 121.051 120.570 -0.070 0.000 2.722 83 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 83 I C -1.651 174.393 176.117 -0.123 0.000 1.161 83 I CA -1.021 60.225 61.300 -0.090 0.000 1.032 83 I CB 2.130 40.088 38.000 -0.070 0.000 1.244 83 I HN -0.042 nan 8.210 nan 0.000 0.421 84 I N 7.471 127.956 120.570 -0.141 0.000 2.410 84 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 84 I C -0.889 175.148 176.117 -0.133 0.000 1.009 84 I CA -0.787 60.420 61.300 -0.155 0.000 1.111 84 I CB 1.746 39.632 38.000 -0.190 0.000 1.262 84 I HN 0.142 nan 8.210 nan 0.000 0.443 85 V N 5.870 125.713 119.914 -0.118 0.000 2.394 85 V HA 0.425 4.545 4.120 -0.000 0.000 0.282 85 V C 0.123 176.140 176.094 -0.128 0.000 1.031 85 V CA -0.662 61.569 62.300 -0.115 0.000 0.881 85 V CB 1.692 33.456 31.823 -0.099 0.000 0.982 85 V HN 0.627 nan 8.190 nan 0.000 0.451 86 R N 5.396 125.828 120.500 -0.114 0.000 2.221 86 R HA 0.437 4.777 4.340 -0.000 0.000 0.327 86 R C -0.578 175.622 176.300 -0.168 0.000 1.033 86 R CA -0.233 55.798 56.100 -0.115 0.000 0.887 86 R CB 0.366 30.657 30.300 -0.016 0.000 1.057 86 R HN 0.680 nan 8.270 nan 0.000 0.455 87 I N 5.646 126.025 120.570 -0.319 0.000 2.278 87 I HA 0.417 4.587 4.170 -0.000 0.000 0.300 87 I C 0.690 176.630 176.117 -0.295 0.000 1.174 87 I CA 0.490 61.555 61.300 -0.391 0.000 1.347 87 I CB -0.059 37.471 38.000 -0.784 0.000 1.473 87 I HN 0.909 nan 8.210 nan 0.000 0.595 88 G N 3.144 111.840 108.800 -0.172 0.000 2.369 88 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.295 88 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.295 88 G C -0.133 174.736 174.900 -0.052 0.000 1.298 88 G CA 0.002 45.012 45.100 -0.149 0.000 0.940 88 G HN 0.304 nan 8.290 nan 0.000 0.536 89 S N -1.136 114.539 115.700 -0.041 0.000 2.315 89 S HA 0.343 4.813 4.470 -0.000 0.000 0.211 89 S C 1.693 176.306 174.600 0.021 0.000 1.029 89 S CA 1.714 59.919 58.200 0.009 0.000 0.956 89 S CB -0.912 62.283 63.200 -0.009 0.000 0.918 89 S HN 1.920 nan 8.310 nan 0.000 0.470 90 G N 1.077 109.838 108.800 -0.065 0.000 2.398 90 G HA2 0.379 4.339 3.960 -0.000 0.000 0.246 90 G HA3 0.379 4.339 3.960 -0.000 0.000 0.246 90 G C -0.177 174.676 174.900 -0.078 0.000 1.289 90 G CA -0.272 44.718 45.100 -0.184 0.000 0.869 90 G HN 0.608 nan 8.290 nan 0.000 0.543 91 F N -0.089 119.860 119.950 -0.000 0.000 2.815 91 F HA 0.238 4.765 4.527 -0.000 0.000 0.335 91 F C 1.223 177.024 175.800 0.000 0.000 1.179 91 F CA -0.655 57.339 58.000 -0.011 0.000 1.204 91 F CB 0.284 39.263 39.000 -0.035 0.000 1.050 91 F HN 0.437 nan 8.300 nan 0.000 0.510 92 D N 0.584 120.959 120.400 -0.042 0.000 2.218 92 D HA -0.239 4.401 4.640 -0.000 0.000 0.204 92 D C 0.877 177.222 176.300 0.075 0.000 0.976 92 D CA 1.108 55.118 54.000 0.017 0.000 0.853 92 D CB -0.546 40.246 40.800 -0.014 0.000 0.939 92 D HN 0.489 nan 8.370 nan 0.000 0.481 93 N N 1.035 119.788 118.700 0.089 0.000 2.567 93 N HA -0.017 4.723 4.740 -0.000 0.000 0.195 93 N C 0.146 175.701 175.510 0.076 0.000 1.242 93 N CA 0.156 53.257 53.050 0.086 0.000 0.884 93 N CB -0.141 38.403 38.487 0.095 0.000 1.007 93 N HN 0.363 nan 8.380 nan 0.000 0.450 94 I N -0.111 120.514 120.570 0.092 0.000 2.569 94 I HA 0.070 4.239 4.170 -0.000 0.000 0.290 94 I C -0.793 175.356 176.117 0.053 0.000 1.088 94 I CA -0.946 60.391 61.300 0.062 0.000 1.047 94 I CB 2.249 40.284 38.000 0.057 0.000 1.237 94 I HN -0.241 nan 8.210 nan 0.000 0.421 95 D N 6.454 126.862 120.400 0.015 0.000 2.455 95 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 95 D C 1.098 177.364 176.300 -0.057 0.000 1.224 95 D CA -0.082 53.913 54.000 -0.007 0.000 0.999 95 D CB 0.579 41.375 40.800 -0.006 0.000 1.072 95 D HN 0.554 nan 8.370 nan 0.000 0.514 96 I N 0.768 121.288 120.570 -0.082 0.000 2.439 96 I HA -0.121 4.048 4.170 -0.000 0.000 0.251 96 I C 1.839 177.752 176.117 -0.339 0.000 1.139 96 I CA 0.479 61.661 61.300 -0.198 0.000 1.438 96 I CB 0.006 37.868 38.000 -0.230 0.000 1.085 96 I HN 0.009 nan 8.210 nan 0.000 0.427 97 K N 1.146 121.331 120.400 -0.358 0.000 1.969 97 K HA -0.140 4.180 4.320 -0.000 0.000 0.216 97 K C 2.389 178.933 176.600 -0.094 0.000 1.048 97 K CA 2.064 58.153 56.287 -0.331 0.000 0.948 97 K CB -0.461 31.997 32.500 -0.071 0.000 0.726 97 K HN 0.246 nan 8.250 nan 0.000 0.442 98 S N -0.093 115.577 115.700 -0.049 0.000 2.481 98 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 98 S C 1.748 176.336 174.600 -0.021 0.000 0.996 98 S CA 0.808 59.001 58.200 -0.011 0.000 0.942 98 S CB -0.112 63.088 63.200 -0.000 0.000 0.768 98 S HN 0.406 nan 8.310 nan 0.000 0.520 99 A N 0.837 123.624 122.820 -0.056 0.000 1.898 99 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 99 A C 2.224 179.778 177.584 -0.051 0.000 1.181 99 A CA 1.606 53.605 52.037 -0.064 0.000 0.620 99 A CB -1.234 17.706 19.000 -0.101 0.000 0.819 99 A HN 0.540 nan 8.150 nan 0.000 0.442 100 G N -0.561 108.211 108.800 -0.046 0.000 2.430 100 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 100 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 100 G C 0.990 175.907 174.900 0.027 0.000 1.146 100 G CA 0.992 46.092 45.100 -0.001 0.000 0.793 100 G HN 0.409 nan 8.290 nan 0.000 0.537 101 D N 0.338 120.759 120.400 0.036 0.000 2.311 101 D HA -0.035 4.604 4.640 -0.000 0.000 0.212 101 D C 2.199 178.511 176.300 0.021 0.000 0.972 101 D CA 0.503 54.525 54.000 0.037 0.000 0.887 101 D CB 0.067 40.891 40.800 0.041 0.000 0.915 101 D HN 0.313 nan 8.370 nan 0.000 0.497 102 L N -1.446 119.784 121.223 0.012 0.000 2.616 102 L HA 0.231 4.571 4.340 -0.000 0.000 0.229 102 L C 1.500 178.375 176.870 0.007 0.000 1.110 102 L CA 0.373 55.221 54.840 0.013 0.000 0.884 102 L CB 0.427 42.495 42.059 0.016 0.000 1.115 102 L HN 0.124 nan 8.230 nan 0.000 0.481 103 G N 0.899 109.700 108.800 0.001 0.000 2.176 103 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 103 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 103 G C 0.193 175.081 174.900 -0.019 0.000 0.986 103 G CA -0.371 44.727 45.100 -0.004 0.000 0.643 103 G HN 0.234 nan 8.290 nan 0.000 0.522 104 I N 2.025 122.575 120.570 -0.034 0.000 2.337 104 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 104 I C 0.969 177.042 176.117 -0.074 0.000 1.046 104 I CA -0.179 61.084 61.300 -0.061 0.000 1.324 104 I CB 1.429 39.374 38.000 -0.091 0.000 1.409 104 I HN 0.276 nan 8.210 nan 0.000 0.494 105 A N 6.917 129.693 122.820 -0.073 0.000 2.409 105 A HA 0.589 4.909 4.320 -0.000 0.000 0.262 105 A C -0.149 177.363 177.584 -0.121 0.000 1.113 105 A CA -0.314 51.672 52.037 -0.086 0.000 0.790 105 A CB 0.446 19.405 19.000 -0.069 0.000 1.046 105 A HN 0.513 nan 8.150 nan 0.000 0.496 106 V N 2.068 121.886 119.914 -0.160 0.000 2.581 106 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 106 V C 0.049 175.998 176.094 -0.242 0.000 1.041 106 V CA -0.428 61.748 62.300 -0.206 0.000 0.907 106 V CB 1.213 32.886 31.823 -0.249 0.000 0.994 106 V HN 1.103 nan 8.190 nan 0.000 0.442 107 C N 3.546 122.718 119.300 -0.213 0.000 3.108 107 C HA 0.817 5.277 4.460 -0.000 0.000 0.321 107 C C -0.342 174.553 174.990 -0.158 0.000 1.357 107 C CA -0.795 58.110 59.018 -0.188 0.000 1.562 107 C CB 2.112 29.780 27.740 -0.120 0.000 2.003 107 C HN 1.035 nan 8.230 nan 0.000 0.460 108 N N -1.350 117.295 118.700 -0.091 0.000 2.853 108 N HA 0.518 5.258 4.740 -0.000 0.000 0.258 108 N C -2.006 173.499 175.510 -0.007 0.000 1.444 108 N CA -0.520 52.525 53.050 -0.009 0.000 0.837 108 N CB 1.004 39.581 38.487 0.149 0.000 1.489 108 N HN 0.321 nan 8.380 nan 0.000 0.529 109 V N 1.743 121.655 119.914 -0.004 0.000 2.275 109 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 109 V C -1.401 174.701 176.094 0.012 0.000 1.028 109 V CA -1.121 61.174 62.300 -0.009 0.000 0.810 109 V CB 1.004 32.807 31.823 -0.032 0.000 1.043 109 V HN 0.671 nan 8.190 nan 0.000 0.453 110 P HA 0.040 nan 4.420 nan 0.000 0.227 110 P C 0.950 178.262 177.300 0.020 0.000 1.161 110 P CA 0.979 64.099 63.100 0.033 0.000 0.788 110 P CB 0.781 32.504 31.700 0.039 0.000 0.822 111 A N -0.234 122.595 122.820 0.015 0.000 2.070 111 A HA 0.489 4.809 4.320 -0.000 0.000 0.202 111 A C 2.309 179.905 177.584 0.020 0.000 1.277 111 A CA 0.811 52.856 52.037 0.013 0.000 0.872 111 A CB -1.040 17.965 19.000 0.008 0.000 0.933 111 A HN 0.098 nan 8.150 nan 0.000 0.475 112 A N 0.993 123.830 122.820 0.028 0.000 1.896 112 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 112 A C 2.092 179.711 177.584 0.059 0.000 1.206 112 A CA 2.530 54.593 52.037 0.043 0.000 0.647 112 A CB -0.937 18.097 19.000 0.057 0.000 0.828 112 A HN 1.128 nan 8.150 nan 0.000 0.455 113 S N -1.231 114.520 115.700 0.085 0.000 2.573 113 S HA 0.363 4.833 4.470 -0.000 0.000 0.244 113 S C 1.071 175.714 174.600 0.071 0.000 0.984 113 S CA 0.269 58.538 58.200 0.116 0.000 1.001 113 S CB 0.368 63.718 63.200 0.249 0.000 0.788 113 S HN 0.174 nan 8.310 nan 0.000 0.456 114 V N 2.250 122.183 119.914 0.032 0.000 2.255 114 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 114 V C 2.643 178.727 176.094 -0.016 0.000 1.051 114 V CA 2.217 64.517 62.300 0.001 0.000 1.018 114 V CB -0.518 31.297 31.823 -0.013 0.000 0.641 114 V HN 0.593 nan 8.190 nan 0.000 0.445 115 E N -0.701 119.491 120.200 -0.013 0.000 2.158 115 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 115 E C 2.202 178.789 176.600 -0.021 0.000 0.982 115 E CA 0.786 57.172 56.400 -0.023 0.000 0.823 115 E CB -0.038 29.649 29.700 -0.022 0.000 0.766 115 E HN 0.602 nan 8.360 nan 0.000 0.468 116 E N 0.117 120.311 120.200 -0.010 0.000 2.085 116 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 116 E C 2.018 178.615 176.600 -0.005 0.000 0.994 116 E CA 1.794 58.182 56.400 -0.019 0.000 0.801 116 E CB -0.085 29.607 29.700 -0.012 0.000 0.743 116 E HN 0.122 nan 8.360 nan 0.000 0.453 117 T N 0.051 114.620 114.554 0.025 0.000 2.777 117 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 117 T C 1.928 176.625 174.700 -0.006 0.000 1.040 117 T CA 1.195 63.317 62.100 0.036 0.000 1.141 117 T CB -0.321 68.579 68.868 0.054 0.000 0.868 117 T HN 0.272 nan 8.240 nan 0.000 0.444 118 A N 1.804 124.594 122.820 -0.050 0.000 2.015 118 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 118 A C 2.026 179.585 177.584 -0.042 0.000 1.163 118 A CA 1.475 53.464 52.037 -0.081 0.000 0.646 118 A CB -0.460 18.480 19.000 -0.099 0.000 0.806 118 A HN 0.336 nan 8.150 nan 0.000 0.448 119 D N -0.170 120.209 120.400 -0.034 0.000 2.091 119 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 119 D C 2.264 178.528 176.300 -0.059 0.000 0.980 119 D CA 1.557 55.534 54.000 -0.038 0.000 0.831 119 D CB -0.507 40.269 40.800 -0.041 0.000 0.987 119 D HN 0.341 nan 8.370 nan 0.000 0.460 120 S N 0.222 115.886 115.700 -0.060 0.000 2.383 120 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 120 S C 2.074 176.646 174.600 -0.048 0.000 1.030 120 S CA 1.421 59.560 58.200 -0.101 0.000 1.002 120 S CB -0.436 62.733 63.200 -0.052 0.000 0.829 120 S HN 0.312 nan 8.310 nan 0.000 0.467 121 T N 2.980 117.562 114.554 0.048 0.000 2.674 121 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 121 T C 1.752 176.471 174.700 0.031 0.000 1.039 121 T CA 0.880 63.047 62.100 0.111 0.000 1.150 121 T CB -0.380 68.561 68.868 0.121 0.000 0.864 121 T HN 0.145 nan 8.240 nan 0.000 0.427 122 L N 0.811 122.014 121.223 -0.034 0.000 2.042 122 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 122 L C 2.953 179.744 176.870 -0.132 0.000 1.076 122 L CA 1.362 56.141 54.840 -0.101 0.000 0.749 122 L CB -1.497 40.502 42.059 -0.100 0.000 0.893 122 L HN 0.484 nan 8.230 nan 0.000 0.432 123 C N -0.323 118.897 119.300 -0.134 0.000 2.376 123 C HA -0.260 4.200 4.460 -0.000 0.000 0.275 123 C C 2.873 177.744 174.990 -0.198 0.000 1.200 123 C CA 0.869 59.773 59.018 -0.190 0.000 1.756 123 C CB -0.869 26.719 27.740 -0.253 0.000 2.050 123 C HN 0.521 nan 8.230 nan 0.000 0.460 124 H N 0.011 119.008 119.070 -0.122 0.000 2.319 124 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 124 H C 2.220 177.452 175.328 -0.161 0.000 1.092 124 H CA 2.206 58.168 56.048 -0.144 0.000 1.302 124 H CB -0.608 29.086 29.762 -0.114 0.000 1.373 124 H HN 0.535 nan 8.280 nan 0.000 0.497 125 I N 0.486 121.057 120.570 0.001 0.000 2.179 125 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 125 I C 2.471 178.588 176.117 0.000 0.000 1.088 125 I CA 0.974 62.262 61.300 -0.021 0.000 1.357 125 I CB -0.237 37.741 38.000 -0.036 0.000 1.051 125 I HN 0.114 nan 8.210 nan 0.000 0.409 126 L N 0.185 121.364 121.223 -0.073 0.000 2.141 126 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 126 L C 2.213 179.024 176.870 -0.099 0.000 1.094 126 L CA 1.036 55.822 54.840 -0.089 0.000 0.763 126 L CB -0.729 41.231 42.059 -0.164 0.000 0.908 126 L HN 0.339 nan 8.230 nan 0.000 0.437 127 N N 0.152 118.757 118.700 -0.158 0.000 2.244 127 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 127 N C 1.911 177.214 175.510 -0.344 0.000 1.016 127 N CA 1.155 54.064 53.050 -0.236 0.000 0.866 127 N CB -0.004 38.318 38.487 -0.274 0.000 0.980 127 N HN 0.342 nan 8.380 nan 0.000 0.430 128 L N -0.865 120.150 121.223 -0.346 0.000 2.068 128 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 128 L C 2.011 178.638 176.870 -0.405 0.000 1.076 128 L CA 0.852 55.448 54.840 -0.406 0.000 0.753 128 L CB -0.550 41.202 42.059 -0.512 0.000 0.910 128 L HN 0.067 nan 8.230 nan 0.000 0.439 129 Y N -0.008 120.010 120.300 -0.469 0.000 2.242 129 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 129 Y C 2.524 178.381 175.900 -0.072 0.000 1.137 129 Y CA 1.009 58.925 58.100 -0.306 0.000 1.181 129 Y CB 0.139 38.452 38.460 -0.246 0.000 0.989 129 Y HN 0.020 nan 8.280 nan 0.000 0.527 130 R N -0.256 120.291 120.500 0.077 0.000 2.308 130 R HA 0.178 4.518 4.340 -0.000 0.000 0.202 130 R C 0.429 176.779 176.300 0.084 0.000 0.898 130 R CA 0.323 56.467 56.100 0.074 0.000 1.046 130 R CB 0.206 30.525 30.300 0.032 0.000 1.026 130 R HN 0.347 nan 8.270 nan 0.000 0.512 131 R N -0.779 119.764 120.500 0.072 0.000 3.951 131 R HA -0.177 4.163 4.340 -0.000 0.000 0.352 131 R C 0.738 177.095 176.300 0.095 0.000 1.178 131 R CA 1.067 57.269 56.100 0.170 0.000 0.949 131 R CB -2.664 27.840 30.300 0.340 0.000 1.452 131 R HN 0.114 nan 8.270 nan 0.000 0.540 132 T N 0.222 114.777 114.554 0.002 0.000 2.665 132 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 132 T C 1.800 176.512 174.700 0.020 0.000 1.035 132 T CA 2.234 64.338 62.100 0.007 0.000 1.151 132 T CB -0.234 68.611 68.868 -0.039 0.000 0.862 132 T HN 0.461 nan 8.240 nan 0.000 0.438 133 T N 0.711 115.217 114.554 -0.080 0.000 2.701 133 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 133 T C 1.684 176.442 174.700 0.096 0.000 1.040 133 T CA 1.039 63.106 62.100 -0.054 0.000 1.147 133 T CB -0.342 68.391 68.868 -0.225 0.000 0.865 133 T HN 0.424 nan 8.240 nan 0.000 0.426 134 W N 1.327 122.684 121.300 0.095 0.000 2.342 134 W HA 0.069 4.729 4.660 -0.000 0.000 0.297 134 W C 2.111 178.670 176.519 0.067 0.000 1.213 134 W CA 0.251 57.643 57.345 0.079 0.000 1.251 134 W CB -1.386 28.118 29.460 0.072 0.000 1.136 134 W HN 0.284 nan 8.180 nan 0.000 0.526 135 L N -1.012 120.388 121.223 0.295 0.000 2.083 135 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 135 L C 2.741 179.710 176.870 0.165 0.000 1.083 135 L CA 1.637 56.593 54.840 0.193 0.000 0.752 135 L CB -0.937 41.216 42.059 0.157 0.000 0.899 135 L HN 0.099 nan 8.230 nan 0.000 0.433 136 H N -0.244 118.876 119.070 0.084 0.000 2.333 136 H HA -0.170 4.386 4.556 0.000 0.000 0.302 136 H C 2.168 177.536 175.328 0.066 0.000 1.075 136 H CA 1.557 57.639 56.048 0.057 0.000 1.348 136 H CB 0.190 29.972 29.762 0.032 0.000 1.393 136 H HN 0.386 nan 8.280 nan 0.000 0.509 137 Q N 0.948 120.754 119.800 0.010 0.000 2.135 137 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 137 Q C 2.250 178.228 176.000 -0.037 0.000 0.981 137 Q CA 1.554 57.342 55.803 -0.024 0.000 0.856 137 Q CB -0.214 28.611 28.738 0.144 0.000 0.902 137 Q HN 0.521 nan 8.270 nan 0.000 0.425 138 A N 0.916 123.750 122.820 0.024 0.000 1.877 138 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 138 A C 2.054 179.620 177.584 -0.031 0.000 1.186 138 A CA 1.360 53.403 52.037 0.010 0.000 0.620 138 A CB -0.663 18.363 19.000 0.044 0.000 0.822 138 A HN 0.408 nan 8.150 nan 0.000 0.443 139 L N -0.190 121.004 121.223 -0.049 0.000 2.012 139 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 139 L C 2.663 179.470 176.870 -0.106 0.000 1.073 139 L CA 1.702 56.505 54.840 -0.061 0.000 0.748 139 L CB -0.823 41.215 42.059 -0.034 0.000 0.891 139 L HN 0.342 nan 8.230 nan 0.000 0.431 140 R N -0.062 120.312 120.500 -0.209 0.000 2.094 140 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 140 R C 1.447 177.693 176.300 -0.091 0.000 1.137 140 R CA 1.549 57.544 56.100 -0.175 0.000 0.943 140 R CB -0.482 29.675 30.300 -0.238 0.000 0.850 140 R HN 0.473 nan 8.270 nan 0.000 0.433 141 E N -0.232 119.922 120.200 -0.076 0.000 2.357 141 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 141 E C 0.609 177.188 176.600 -0.035 0.000 1.177 141 E CA 0.287 56.659 56.400 -0.047 0.000 0.998 141 E CB -0.008 29.669 29.700 -0.038 0.000 1.106 141 E HN 0.577 nan 8.360 nan 0.000 0.470 142 G N 1.052 109.830 108.800 -0.036 0.000 2.162 142 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 142 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 142 G C 0.567 175.457 174.900 -0.017 0.000 0.976 142 G CA 0.468 45.553 45.100 -0.024 0.000 0.655 142 G HN 0.353 nan 8.290 nan 0.000 0.533 143 T N 0.838 115.382 114.554 -0.016 0.000 2.855 143 T HA 0.466 4.816 4.350 -0.000 0.000 0.314 143 T C 0.833 175.532 174.700 -0.002 0.000 1.077 143 T CA 0.651 62.746 62.100 -0.008 0.000 1.095 143 T CB 0.614 69.480 68.868 -0.002 0.000 0.987 143 T HN 0.664 nan 8.240 nan 0.000 0.546 144 R N 0.275 120.775 120.500 0.001 0.000 2.639 144 R HA 0.468 4.808 4.340 -0.000 0.000 0.273 144 R C -1.537 174.767 176.300 0.007 0.000 1.732 144 R CA -0.629 55.473 56.100 0.003 0.000 1.586 144 R CB -0.124 30.176 30.300 0.000 0.000 1.263 144 R HN 0.305 nan 8.270 nan 0.000 0.615 145 V N 2.482 122.404 119.914 0.012 0.000 2.461 145 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 145 V C 0.455 176.558 176.094 0.014 0.000 1.047 145 V CA -0.190 62.120 62.300 0.015 0.000 0.955 145 V CB 1.313 33.150 31.823 0.023 0.000 0.988 145 V HN 0.725 nan 8.190 nan 0.000 0.471 146 Q N 2.021 121.829 119.800 0.013 0.000 2.361 146 Q HA 0.173 4.513 4.340 -0.000 0.000 0.182 146 Q C 0.939 176.945 176.000 0.011 0.000 0.650 146 Q CA 0.271 56.080 55.803 0.011 0.000 0.842 146 Q CB 0.540 29.283 28.738 0.008 0.000 1.211 146 Q HN 0.861 nan 8.270 nan 0.000 0.502 147 S N -0.165 115.541 115.700 0.010 0.000 2.645 147 S HA 0.198 4.668 4.470 -0.000 0.000 0.266 147 S C 1.258 175.865 174.600 0.013 0.000 1.258 147 S CA -0.610 57.596 58.200 0.010 0.000 0.990 147 S CB 1.057 64.262 63.200 0.008 0.000 0.967 147 S HN 0.071 nan 8.310 nan 0.000 0.556 148 V N 1.274 121.196 119.914 0.012 0.000 2.358 148 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 148 V C 2.589 178.692 176.094 0.015 0.000 1.047 148 V CA 2.145 64.454 62.300 0.015 0.000 1.035 148 V CB -1.398 30.433 31.823 0.013 0.000 0.658 148 V HN 0.840 nan 8.190 nan 0.000 0.452 149 E N 0.227 120.435 120.200 0.013 0.000 2.097 149 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 149 E C 2.275 178.883 176.600 0.013 0.000 1.000 149 E CA 1.643 58.051 56.400 0.012 0.000 0.804 149 E CB -0.335 29.371 29.700 0.009 0.000 0.740 149 E HN 0.663 nan 8.360 nan 0.000 0.454 150 Q N -0.314 119.494 119.800 0.013 0.000 2.119 150 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 150 Q C 2.258 178.271 176.000 0.021 0.000 0.972 150 Q CA 0.918 56.730 55.803 0.014 0.000 0.847 150 Q CB -0.070 28.675 28.738 0.013 0.000 0.903 150 Q HN 0.333 nan 8.270 nan 0.000 0.433 151 I N 0.548 121.132 120.570 0.023 0.000 2.127 151 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 151 I C 2.304 178.441 176.117 0.034 0.000 1.075 151 I CA 1.362 62.680 61.300 0.030 0.000 1.334 151 I CB -0.306 37.711 38.000 0.028 0.000 1.040 151 I HN 0.196 nan 8.210 nan 0.000 0.405 152 R N 0.102 120.620 120.500 0.030 0.000 2.105 152 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 152 R C 2.241 178.559 176.300 0.031 0.000 1.135 152 R CA 1.132 57.250 56.100 0.031 0.000 0.967 152 R CB -0.291 30.024 30.300 0.025 0.000 0.861 152 R HN 0.393 nan 8.270 nan 0.000 0.442 153 E N 0.668 120.882 120.200 0.024 0.000 2.033 153 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 153 E C 1.961 178.574 176.600 0.022 0.000 0.979 153 E CA 0.722 57.133 56.400 0.018 0.000 0.802 153 E CB -0.163 29.543 29.700 0.011 0.000 0.763 153 E HN 0.072 nan 8.360 nan 0.000 0.449 154 V N 0.826 120.756 119.914 0.026 0.000 2.626 154 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 154 V C 1.741 177.868 176.094 0.055 0.000 1.067 154 V CA 1.926 64.245 62.300 0.033 0.000 1.081 154 V CB -0.277 31.566 31.823 0.034 0.000 0.686 154 V HN 0.317 nan 8.190 nan 0.000 0.468 155 A N -0.645 122.213 122.820 0.063 0.000 2.460 155 A HA 0.335 4.655 4.320 -0.000 0.000 0.258 155 A C 1.114 178.750 177.584 0.087 0.000 1.300 155 A CA 0.620 52.711 52.037 0.089 0.000 0.913 155 A CB -0.314 18.738 19.000 0.086 0.000 1.031 155 A HN 0.502 nan 8.150 nan 0.000 0.512 156 S N 0.464 116.200 115.700 0.060 0.000 2.593 156 S HA 0.314 4.784 4.470 -0.000 0.000 0.300 156 S C 1.309 175.951 174.600 0.070 0.000 1.267 156 S CA 1.189 59.419 58.200 0.050 0.000 1.065 156 S CB -0.279 62.934 63.200 0.023 0.000 0.807 156 S HN 2.042 nan 8.310 nan 0.000 0.499 157 G N 2.908 111.755 108.800 0.078 0.000 2.225 157 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.264 157 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.264 157 G C 0.180 175.184 174.900 0.174 0.000 1.060 157 G CA 0.074 45.238 45.100 0.106 0.000 0.833 157 G HN 1.468 nan 8.290 nan 0.000 0.498 158 A N -0.583 122.334 122.820 0.161 0.000 2.371 158 A HA 0.931 5.251 4.320 -0.000 0.000 0.257 158 A C 0.738 178.438 177.584 0.192 0.000 1.089 158 A CA 0.877 53.024 52.037 0.184 0.000 0.794 158 A CB 0.981 20.065 19.000 0.140 0.000 1.029 158 A HN 2.155 nan 8.150 nan 0.000 0.488 159 A N 1.660 124.635 122.820 0.258 0.000 2.354 159 A HA 0.723 5.043 4.320 -0.000 0.000 0.321 159 A C 0.170 177.857 177.584 0.171 0.000 1.125 159 A CA -0.801 51.399 52.037 0.271 0.000 0.799 159 A CB 0.755 20.031 19.000 0.460 0.000 1.293 159 A HN 0.941 nan 8.150 nan 0.000 0.452 160 R N 1.641 122.198 120.500 0.095 0.000 2.267 160 R HA 0.384 4.724 4.340 -0.000 0.000 0.319 160 R C 0.057 176.290 176.300 -0.112 0.000 1.067 160 R CA -0.230 55.864 56.100 -0.010 0.000 0.936 160 R CB 0.105 30.403 30.300 -0.004 0.000 1.006 160 R HN 0.735 nan 8.270 nan 0.000 0.452 161 I N 2.713 123.101 120.570 -0.303 0.000 2.286 161 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 161 I C 1.283 177.081 176.117 -0.532 0.000 1.104 161 I CA 0.674 61.563 61.300 -0.685 0.000 1.397 161 I CB -0.152 37.264 38.000 -0.974 0.000 1.072 161 I HN 0.584 nan 8.210 nan 0.000 0.417 162 R N 0.909 121.216 120.500 -0.323 0.000 2.566 162 R HA 0.027 4.367 4.340 -0.000 0.000 0.273 162 R C 1.113 177.347 176.300 -0.111 0.000 0.981 162 R CA 1.231 57.211 56.100 -0.200 0.000 1.091 162 R CB 0.107 30.336 30.300 -0.118 0.000 0.924 162 R HN 0.499 nan 8.270 nan 0.000 0.411 163 G N 2.548 111.314 108.800 -0.056 0.000 2.383 163 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.229 163 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.229 163 G C -0.178 174.761 174.900 0.065 0.000 1.089 163 G CA 0.141 45.248 45.100 0.012 0.000 0.640 163 G HN 0.633 nan 8.290 nan 0.000 0.510 164 E N 1.853 122.087 120.200 0.057 0.000 2.452 164 E HA 0.278 4.628 4.350 -0.000 0.000 0.261 164 E C -0.047 176.762 176.600 0.349 0.000 0.987 164 E CA 0.764 57.289 56.400 0.209 0.000 0.926 164 E CB 0.508 30.343 29.700 0.224 0.000 0.934 164 E HN 0.296 nan 8.360 nan 0.000 0.452 165 T N 3.744 118.473 114.554 0.292 0.000 2.733 165 T HA 0.260 4.610 4.350 -0.000 0.000 0.294 165 T C -0.004 174.806 174.700 0.183 0.000 0.956 165 T CA -0.559 61.678 62.100 0.230 0.000 0.987 165 T CB 0.235 69.201 68.868 0.163 0.000 0.920 165 T HN 0.170 nan 8.240 nan 0.000 0.470 166 L N 4.458 125.724 121.223 0.072 0.000 2.260 166 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 166 L C 0.507 177.375 176.870 -0.003 0.000 1.057 166 L CA 0.001 54.772 54.840 -0.115 0.000 0.811 166 L CB 0.367 42.120 42.059 -0.512 0.000 1.184 166 L HN 0.665 nan 8.230 nan 0.000 0.429 167 G N 6.508 115.325 108.800 0.028 0.000 2.320 167 G HA2 0.540 4.500 3.960 -0.000 0.000 0.300 167 G HA3 0.540 4.500 3.960 -0.000 0.000 0.300 167 G C -0.600 174.341 174.900 0.068 0.000 1.126 167 G CA -0.467 44.675 45.100 0.070 0.000 0.896 167 G HN 0.615 nan 8.290 nan 0.000 0.436 168 I N 2.556 123.209 120.570 0.139 0.000 2.354 168 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 168 I C -0.109 176.136 176.117 0.215 0.000 0.989 168 I CA -0.617 60.776 61.300 0.155 0.000 1.188 168 I CB 2.024 40.129 38.000 0.175 0.000 1.342 168 I HN 0.253 nan 8.210 nan 0.000 0.457 169 I N 5.962 126.618 120.570 0.144 0.000 2.306 169 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 169 I C 0.489 176.706 176.117 0.167 0.000 1.036 169 I CA -0.275 61.142 61.300 0.195 0.000 1.221 169 I CB 0.785 38.856 38.000 0.118 0.000 1.385 169 I HN 0.859 nan 8.210 nan 0.000 0.472 170 G N 5.395 114.306 108.800 0.184 0.000 3.391 170 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.683 170 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.683 170 G C -0.645 174.303 174.900 0.081 0.000 1.071 170 G CA -0.841 44.328 45.100 0.116 0.000 0.904 170 G HN 0.573 nan 8.290 nan 0.000 0.452 171 L N 1.408 122.627 121.223 -0.007 0.000 2.872 171 L HA 0.383 4.723 4.340 -0.000 0.000 0.245 171 L C 1.095 177.890 176.870 -0.124 0.000 1.211 171 L CA -0.068 54.669 54.840 -0.172 0.000 1.013 171 L CB 0.062 41.768 42.059 -0.588 0.000 1.326 171 L HN 0.637 nan 8.230 nan 0.000 0.525 172 E N 0.518 120.697 120.200 -0.034 0.000 2.290 172 E HA 0.290 4.640 4.350 -0.000 0.000 0.277 172 E C 0.396 176.979 176.600 -0.029 0.000 1.035 172 E CA -0.415 55.973 56.400 -0.019 0.000 0.873 172 E CB 0.676 30.392 29.700 0.027 0.000 1.029 172 E HN 0.172 nan 8.360 nan 0.000 0.419 173 R N 0.432 120.906 120.500 -0.043 0.000 3.772 173 R HA -0.358 3.982 4.340 -0.000 0.000 0.480 173 R C 1.507 177.751 176.300 -0.094 0.000 0.241 173 R CA 1.484 57.551 56.100 -0.054 0.000 1.508 173 R CB -1.730 28.551 30.300 -0.031 0.000 0.956 173 R HN 0.430 nan 8.270 nan 0.000 0.583 174 V N 0.709 120.556 119.914 -0.112 0.000 2.311 174 V HA -0.354 3.766 4.120 -0.000 0.000 0.256 174 V C 2.401 178.296 176.094 -0.331 0.000 1.077 174 V CA 2.578 64.743 62.300 -0.224 0.000 1.067 174 V CB -1.254 30.400 31.823 -0.281 0.000 0.659 174 V HN 0.837 nan 8.190 nan 0.000 0.451 175 G N -1.529 107.124 108.800 -0.244 0.000 2.556 175 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.220 175 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.220 175 G C 1.418 176.210 174.900 -0.180 0.000 1.156 175 G CA 1.328 46.329 45.100 -0.165 0.000 0.766 175 G HN 0.567 nan 8.290 nan 0.000 0.583 176 Q N 0.082 119.775 119.800 -0.177 0.000 2.002 176 Q HA -0.035 4.305 4.340 -0.000 0.000 0.204 176 Q C 3.076 179.004 176.000 -0.120 0.000 0.988 176 Q CA 1.709 57.417 55.803 -0.159 0.000 0.843 176 Q CB -0.363 28.294 28.738 -0.135 0.000 0.908 176 Q HN 0.485 nan 8.270 nan 0.000 0.420 177 A N 0.055 122.805 122.820 -0.118 0.000 1.933 177 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 177 A C 2.327 179.863 177.584 -0.080 0.000 1.175 177 A CA 1.487 53.471 52.037 -0.087 0.000 0.628 177 A CB -0.813 18.135 19.000 -0.086 0.000 0.814 177 A HN 0.239 nan 8.150 nan 0.000 0.444 178 V N -0.078 119.755 119.914 -0.135 0.000 2.255 178 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 178 V C 3.073 179.144 176.094 -0.038 0.000 1.051 178 V CA 2.138 64.376 62.300 -0.104 0.000 1.018 178 V CB -1.382 30.339 31.823 -0.170 0.000 0.641 178 V HN 0.640 nan 8.190 nan 0.000 0.445 179 A N -0.152 122.639 122.820 -0.047 0.000 1.865 179 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 179 A C 2.227 179.825 177.584 0.024 0.000 1.191 179 A CA 2.102 54.132 52.037 -0.012 0.000 0.623 179 A CB -0.669 18.303 19.000 -0.046 0.000 0.826 179 A HN 0.492 nan 8.150 nan 0.000 0.444 180 L N -1.220 120.005 121.223 0.004 0.000 1.990 180 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 180 L C 2.917 179.828 176.870 0.068 0.000 1.072 180 L CA 2.040 56.895 54.840 0.024 0.000 0.755 180 L CB -0.627 41.432 42.059 -0.000 0.000 0.889 180 L HN 0.372 nan 8.230 nan 0.000 0.432 181 R N -0.125 120.425 120.500 0.083 0.000 2.094 181 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 181 R C 2.460 178.951 176.300 0.319 0.000 1.137 181 R CA 1.561 57.767 56.100 0.175 0.000 0.943 181 R CB -0.753 29.640 30.300 0.155 0.000 0.850 181 R HN 0.412 nan 8.270 nan 0.000 0.433 182 A N 1.583 124.551 122.820 0.246 0.000 1.881 182 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 182 A C 1.952 179.781 177.584 0.407 0.000 1.215 182 A CA 2.124 54.368 52.037 0.345 0.000 0.648 182 A CB -0.655 18.422 19.000 0.128 0.000 0.832 182 A HN 0.306 nan 8.150 nan 0.000 0.455 183 K N -0.957 119.582 120.400 0.232 0.000 2.071 183 K HA -0.283 4.037 4.320 -0.000 0.000 0.217 183 K C 2.146 178.819 176.600 0.122 0.000 1.054 183 K CA 1.711 58.093 56.287 0.159 0.000 0.937 183 K CB -0.468 32.086 32.500 0.089 0.000 0.719 183 K HN 0.530 nan 8.250 nan 0.000 0.454 184 A N -0.072 122.796 122.820 0.080 0.000 2.178 184 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 184 A C 1.519 178.967 177.584 -0.228 0.000 1.157 184 A CA 1.161 53.139 52.037 -0.097 0.000 0.689 184 A CB -0.473 18.410 19.000 -0.195 0.000 0.787 184 A HN 0.274 nan 8.150 nan 0.000 0.465 185 F N -1.114 118.826 119.950 -0.017 0.000 2.727 185 F HA 0.355 4.882 4.527 0.000 0.000 0.302 185 F C 1.733 177.395 175.800 -0.231 0.000 1.097 185 F CA 0.597 58.525 58.000 -0.120 0.000 1.330 185 F CB 0.287 39.214 39.000 -0.122 0.000 1.084 185 F HN 0.325 nan 8.300 nan 0.000 0.578 186 G N 0.168 108.967 108.800 -0.001 0.000 2.137 186 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.237 186 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.237 186 G C -0.003 174.855 174.900 -0.070 0.000 1.002 186 G CA -0.612 44.453 45.100 -0.058 0.000 0.702 186 G HN 0.123 nan 8.290 nan 0.000 0.515 187 F N 0.699 120.675 119.950 0.044 0.000 2.412 187 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 187 F C 0.906 176.728 175.800 0.037 0.000 1.102 187 F CA -1.076 56.937 58.000 0.021 0.000 1.196 187 F CB 0.926 39.939 39.000 0.021 0.000 1.144 187 F HN 0.037 nan 8.300 nan 0.000 0.541 188 N N 2.116 120.990 118.700 0.290 0.000 2.402 188 N HA 0.275 5.015 4.740 -0.000 0.000 0.252 188 N C -1.283 174.333 175.510 0.177 0.000 1.118 188 N CA 0.002 53.161 53.050 0.183 0.000 0.945 188 N CB 0.527 39.102 38.487 0.145 0.000 1.147 188 N HN 0.208 nan 8.380 nan 0.000 0.495 189 V N 4.718 124.722 119.914 0.149 0.000 2.350 189 V HA 0.460 4.580 4.120 -0.000 0.000 0.276 189 V C -0.199 175.981 176.094 0.143 0.000 1.028 189 V CA -0.792 61.587 62.300 0.131 0.000 0.860 189 V CB 0.216 32.113 31.823 0.123 0.000 0.990 189 V HN 0.409 nan 8.190 nan 0.000 0.453 190 L N 3.679 124.990 121.223 0.147 0.000 2.350 190 L HA 0.996 5.336 4.340 -0.000 0.000 0.260 190 L C -0.757 176.256 176.870 0.239 0.000 1.015 190 L CA -0.832 54.104 54.840 0.159 0.000 0.821 190 L CB 1.846 43.943 42.059 0.064 0.000 1.370 190 L HN 0.526 nan 8.230 nan 0.000 0.416 191 F N -0.329 119.657 119.950 0.059 0.000 2.643 191 F HA 0.778 5.305 4.527 -0.000 0.000 0.314 191 F C -1.706 174.169 175.800 0.125 0.000 1.096 191 F CA -1.307 56.740 58.000 0.079 0.000 0.953 191 F CB 1.616 40.646 39.000 0.050 0.000 1.345 191 F HN 0.664 nan 8.300 nan 0.000 0.468 192 Y N 1.917 122.268 120.300 0.086 0.000 2.326 192 Y HA 0.583 5.133 4.550 -0.000 0.000 0.329 192 Y C -1.908 174.077 175.900 0.143 0.000 0.973 192 Y CA -0.658 57.424 58.100 -0.029 0.000 1.162 192 Y CB 1.201 39.639 38.460 -0.037 0.000 1.147 192 Y HN 0.831 nan 8.280 nan 0.000 0.456 193 D N 8.767 128.943 120.400 -0.373 0.000 2.616 193 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 193 D C -2.332 173.668 176.300 -0.500 0.000 1.354 193 D CA -1.810 51.972 54.000 -0.363 0.000 0.970 193 D CB 2.635 43.470 40.800 0.059 0.000 1.369 193 D HN 0.393 nan 8.370 nan 0.000 0.585 194 P HA -0.088 nan 4.420 nan 0.000 0.217 194 P C 1.044 178.131 177.300 -0.355 0.000 1.154 194 P CA 0.821 63.566 63.100 -0.592 0.000 0.841 194 P CB 0.272 31.526 31.700 -0.744 0.000 0.788 195 Y N -0.268 119.975 120.300 -0.094 0.000 2.516 195 Y HA 0.102 4.652 4.550 -0.000 0.000 0.291 195 Y C 1.769 177.653 175.900 -0.026 0.000 1.131 195 Y CA -0.428 57.643 58.100 -0.048 0.000 1.281 195 Y CB -1.172 37.268 38.460 -0.034 0.000 1.013 195 Y HN -0.136 nan 8.280 nan 0.000 0.554 196 L N 0.423 121.694 121.223 0.079 0.000 2.426 196 L HA 0.070 4.410 4.340 -0.000 0.000 0.271 196 L C 0.921 177.824 176.870 0.056 0.000 1.169 196 L CA -0.024 54.858 54.840 0.070 0.000 0.836 196 L CB 0.757 42.861 42.059 0.075 0.000 1.112 196 L HN 0.056 nan 8.230 nan 0.000 0.465 197 S N 1.454 117.185 115.700 0.052 0.000 2.592 197 S HA 0.037 4.507 4.470 -0.000 0.000 0.271 197 S C -0.160 174.467 174.600 0.046 0.000 1.326 197 S CA -0.737 57.488 58.200 0.041 0.000 1.024 197 S CB 0.880 64.100 63.200 0.034 0.000 0.921 197 S HN 0.586 nan 8.310 nan 0.000 0.527 198 D N 1.346 121.766 120.400 0.033 0.000 2.423 198 D HA 0.436 5.076 4.640 -0.000 0.000 0.238 198 D C 1.209 177.532 176.300 0.038 0.000 1.142 198 D CA 1.728 55.748 54.000 0.033 0.000 0.884 198 D CB 0.629 41.439 40.800 0.016 0.000 1.199 198 D HN 0.788 nan 8.370 nan 0.000 0.438 199 G N 2.903 111.731 108.800 0.046 0.000 2.493 199 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.206 199 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.206 199 G C 1.393 176.326 174.900 0.055 0.000 1.109 199 G CA 0.174 45.298 45.100 0.041 0.000 0.689 199 G HN 0.582 nan 8.290 nan 0.000 0.516 200 I N 2.378 122.985 120.570 0.061 0.000 2.236 200 I HA -0.233 3.937 4.170 -0.000 0.000 0.249 200 I C 2.604 178.767 176.117 0.076 0.000 1.102 200 I CA 2.988 64.319 61.300 0.050 0.000 1.365 200 I CB -0.023 37.995 38.000 0.030 0.000 1.051 200 I HN 0.586 nan 8.210 nan 0.000 0.420 201 E N 0.354 120.656 120.200 0.169 0.000 2.268 201 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 201 E C 2.044 178.726 176.600 0.137 0.000 0.995 201 E CA 0.741 57.291 56.400 0.250 0.000 0.836 201 E CB -0.279 29.638 29.700 0.362 0.000 0.763 201 E HN 0.452 nan 8.360 nan 0.000 0.491 202 R N 0.743 121.294 120.500 0.085 0.000 2.057 202 R HA 0.221 4.561 4.340 -0.000 0.000 0.224 202 R C 2.412 178.735 176.300 0.039 0.000 1.136 202 R CA 1.164 57.296 56.100 0.054 0.000 0.968 202 R CB -1.012 29.311 30.300 0.039 0.000 0.863 202 R HN 0.302 nan 8.270 nan 0.000 0.433 203 A N 1.670 124.509 122.820 0.032 0.000 1.917 203 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 203 A C 2.200 179.792 177.584 0.013 0.000 1.182 203 A CA 1.467 53.514 52.037 0.017 0.000 0.633 203 A CB -0.570 18.436 19.000 0.010 0.000 0.819 203 A HN 0.215 nan 8.150 nan 0.000 0.448 204 L N -1.658 119.575 121.223 0.016 0.000 2.529 204 L HA 0.253 4.593 4.340 -0.000 0.000 0.223 204 L C 1.522 178.408 176.870 0.028 0.000 1.113 204 L CA 0.384 55.227 54.840 0.005 0.000 0.861 204 L CB -0.222 41.819 42.059 -0.030 0.000 1.012 204 L HN 0.556 nan 8.230 nan 0.000 0.461 205 G N 1.445 110.273 108.800 0.048 0.000 2.246 205 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 205 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 205 G C -0.157 174.792 174.900 0.081 0.000 1.055 205 G CA 0.032 45.166 45.100 0.055 0.000 0.851 205 G HN 0.227 nan 8.290 nan 0.000 0.500 206 L N -0.601 120.699 121.223 0.129 0.000 2.334 206 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 206 L C 0.869 177.871 176.870 0.219 0.000 1.014 206 L CA -0.885 54.077 54.840 0.203 0.000 0.815 206 L CB 1.659 43.888 42.059 0.284 0.000 1.268 206 L HN 0.168 nan 8.230 nan 0.000 0.428 207 Q N 2.980 122.872 119.800 0.154 0.000 2.313 207 Q HA 0.200 4.540 4.340 -0.000 0.000 0.266 207 Q C -0.615 175.323 176.000 -0.102 0.000 0.989 207 Q CA 0.128 55.955 55.803 0.041 0.000 0.890 207 Q CB 1.235 29.983 28.738 0.017 0.000 1.200 207 Q HN 0.392 nan 8.270 nan 0.000 0.396 208 R N 2.364 122.700 120.500 -0.273 0.000 2.494 208 R HA 0.467 4.807 4.340 -0.000 0.000 0.305 208 R C -0.828 175.262 176.300 -0.351 0.000 0.959 208 R CA -0.504 55.196 56.100 -0.666 0.000 0.864 208 R CB 1.196 31.064 30.300 -0.721 0.000 1.159 208 R HN 0.482 nan 8.270 nan 0.000 0.446 209 V N 0.837 120.568 119.914 -0.305 0.000 2.975 209 V HA 0.484 4.604 4.120 -0.000 0.000 0.318 209 V C 0.411 176.479 176.094 -0.043 0.000 1.077 209 V CA -0.513 61.720 62.300 -0.111 0.000 1.000 209 V CB 1.950 33.761 31.823 -0.019 0.000 1.066 209 V HN 0.834 nan 8.190 nan 0.000 0.452 210 S N 0.708 116.418 115.700 0.017 0.000 2.412 210 S HA 0.086 4.556 4.470 -0.000 0.000 0.223 210 S C 1.036 175.759 174.600 0.205 0.000 1.048 210 S CA 0.822 59.052 58.200 0.050 0.000 0.954 210 S CB -0.026 63.178 63.200 0.008 0.000 0.840 210 S HN 1.147 nan 8.310 nan 0.000 0.503 211 T N 0.156 114.793 114.554 0.139 0.000 2.927 211 T HA 0.486 4.836 4.350 -0.000 0.000 0.281 211 T C 0.938 175.519 174.700 -0.199 0.000 0.998 211 T CA -0.681 61.460 62.100 0.068 0.000 1.019 211 T CB 1.145 70.006 68.868 -0.012 0.000 1.061 211 T HN -0.010 nan 8.240 nan 0.000 0.518 212 L N 0.835 121.740 121.223 -0.530 0.000 2.072 212 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 212 L C 2.698 179.311 176.870 -0.429 0.000 1.079 212 L CA 1.659 55.953 54.840 -0.910 0.000 0.752 212 L CB -1.105 40.496 42.059 -0.763 0.000 0.906 212 L HN 0.923 nan 8.230 nan 0.000 0.436 213 Q N -0.590 119.044 119.800 -0.276 0.000 2.224 213 Q HA -0.228 4.112 4.340 -0.000 0.000 0.203 213 Q C 1.540 177.493 176.000 -0.078 0.000 0.970 213 Q CA 1.630 57.321 55.803 -0.188 0.000 0.865 213 Q CB -0.273 28.348 28.738 -0.195 0.000 0.922 213 Q HN 0.606 nan 8.270 nan 0.000 0.445 214 D N 0.996 121.364 120.400 -0.053 0.000 2.103 214 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 214 D C 2.104 178.529 176.300 0.209 0.000 0.997 214 D CA 1.519 55.581 54.000 0.102 0.000 0.833 214 D CB -0.280 40.568 40.800 0.078 0.000 0.961 214 D HN 0.322 nan 8.370 nan 0.000 0.447 215 L N 0.404 121.665 121.223 0.063 0.000 2.017 215 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 215 L C 2.340 179.241 176.870 0.053 0.000 1.073 215 L CA 1.059 55.944 54.840 0.074 0.000 0.745 215 L CB -0.265 41.802 42.059 0.013 0.000 0.894 215 L HN -0.009 nan 8.230 nan 0.000 0.432 216 L N -0.546 120.661 121.223 -0.027 0.000 2.021 216 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 216 L C 2.421 179.281 176.870 -0.017 0.000 1.074 216 L CA 2.011 56.824 54.840 -0.046 0.000 0.760 216 L CB -1.524 40.473 42.059 -0.102 0.000 0.889 216 L HN 0.352 nan 8.230 nan 0.000 0.433 217 F N -0.387 119.460 119.950 -0.171 0.000 2.171 217 F HA -0.231 4.296 4.527 0.000 0.000 0.300 217 F C 2.437 178.047 175.800 -0.316 0.000 1.090 217 F CA 1.889 59.715 58.000 -0.291 0.000 1.293 217 F CB -0.149 38.587 39.000 -0.441 0.000 1.013 217 F HN 0.305 nan 8.300 nan 0.000 0.486 218 H N -2.012 117.097 119.070 0.064 0.000 2.654 218 H HA 0.282 4.838 4.556 -0.000 0.000 0.264 218 H C 0.634 175.963 175.328 0.002 0.000 0.954 218 H CA 0.325 56.385 56.048 0.020 0.000 1.199 218 H CB 0.108 29.935 29.762 0.108 0.000 1.446 218 H HN -0.054 nan 8.280 nan 0.000 0.516 219 S N 1.055 116.814 115.700 0.098 0.000 2.545 219 S HA 0.006 4.476 4.470 -0.000 0.000 0.275 219 S C 0.491 175.130 174.600 0.064 0.000 1.299 219 S CA -0.512 57.740 58.200 0.087 0.000 1.048 219 S CB 1.117 64.356 63.200 0.066 0.000 0.938 219 S HN 0.330 nan 8.310 nan 0.000 0.496 220 D N 0.454 120.933 120.400 0.132 0.000 2.249 220 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 220 D C 0.285 176.727 176.300 0.237 0.000 0.962 220 D CA 0.693 54.799 54.000 0.177 0.000 0.860 220 D CB 0.323 41.300 40.800 0.295 0.000 0.955 220 D HN 0.400 nan 8.370 nan 0.000 0.505 221 C N 1.226 120.661 119.300 0.225 0.000 2.481 221 C HA 0.463 4.923 4.460 -0.000 0.000 0.324 221 C C -0.846 174.182 174.990 0.063 0.000 1.170 221 C CA -0.537 58.601 59.018 0.201 0.000 1.361 221 C CB 0.684 28.596 27.740 0.288 0.000 1.977 221 C HN -0.122 nan 8.230 nan 0.000 0.459 222 V N 5.443 125.376 119.914 0.032 0.000 2.357 222 V HA 0.581 4.701 4.120 -0.000 0.000 0.284 222 V C 0.433 176.491 176.094 -0.061 0.000 1.018 222 V CA -0.086 62.204 62.300 -0.017 0.000 0.841 222 V CB 1.620 33.424 31.823 -0.031 0.000 0.991 222 V HN 0.922 nan 8.190 nan 0.000 0.437 223 T N 6.169 120.668 114.554 -0.091 0.000 2.888 223 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 223 T C -0.721 173.784 174.700 -0.326 0.000 1.017 223 T CA -0.444 61.535 62.100 -0.201 0.000 1.022 223 T CB 0.840 69.611 68.868 -0.162 0.000 1.013 223 T HN 0.445 nan 8.240 nan 0.000 0.465 224 L N 5.140 126.074 121.223 -0.481 0.000 2.307 224 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 224 L C -0.147 176.279 176.870 -0.740 0.000 1.023 224 L CA -0.848 53.737 54.840 -0.425 0.000 0.810 224 L CB 1.086 43.004 42.059 -0.234 0.000 1.231 224 L HN 0.719 nan 8.230 nan 0.000 0.423 225 H N 2.021 121.088 119.070 -0.006 0.000 2.695 225 H HA 0.219 4.775 4.556 -0.000 0.000 0.222 225 H C -1.233 174.097 175.328 0.004 0.000 1.412 225 H CA -0.275 55.766 56.048 -0.011 0.000 1.347 225 H CB 1.218 30.970 29.762 -0.018 0.000 1.858 225 H HN 0.466 nan 8.280 nan 0.000 0.519 226 C N 0.909 120.249 119.300 0.066 0.000 2.441 226 C HA 0.673 5.133 4.460 -0.000 0.000 0.318 226 C C 1.207 176.225 174.990 0.045 0.000 1.222 226 C CA -0.372 58.689 59.018 0.071 0.000 1.474 226 C CB 0.604 28.388 27.740 0.073 0.000 2.125 226 C HN 0.873 nan 8.230 nan 0.000 0.479 227 G N 3.433 112.259 108.800 0.045 0.000 2.491 227 G HA2 0.400 4.360 3.960 -0.000 0.000 0.238 227 G HA3 0.400 4.360 3.960 -0.000 0.000 0.238 227 G C -0.733 174.180 174.900 0.021 0.000 1.277 227 G CA -0.186 44.903 45.100 -0.018 0.000 0.851 227 G HN 0.706 nan 8.290 nan 0.000 0.573 228 L N 2.720 123.934 121.223 -0.015 0.000 2.264 228 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 228 L C 0.344 177.249 176.870 0.058 0.000 1.044 228 L CA -0.671 54.197 54.840 0.046 0.000 0.807 228 L CB 0.450 42.539 42.059 0.050 0.000 1.192 228 L HN 0.852 nan 8.230 nan 0.000 0.425 229 N N 1.989 120.766 118.700 0.128 0.000 3.439 229 N HA 0.128 4.868 4.740 -0.000 0.000 0.313 229 N C 0.193 175.809 175.510 0.178 0.000 1.598 229 N CA -0.660 52.477 53.050 0.145 0.000 0.830 229 N CB 0.599 39.184 38.487 0.163 0.000 1.849 229 N HN 0.542 nan 8.380 nan 0.000 0.598 230 E N 0.370 120.657 120.200 0.146 0.000 2.068 230 E HA -0.311 4.039 4.350 -0.000 0.000 0.207 230 E C 1.201 177.813 176.600 0.020 0.000 1.032 230 E CA 2.354 58.754 56.400 -0.000 0.000 0.839 230 E CB -0.284 29.300 29.700 -0.193 0.000 0.758 230 E HN 0.557 nan 8.360 nan 0.000 0.457 231 H N 0.071 119.222 119.070 0.136 0.000 2.317 231 H HA -0.047 4.509 4.556 -0.000 0.000 0.304 231 H C 1.798 177.227 175.328 0.168 0.000 1.067 231 H CA 1.650 57.788 56.048 0.150 0.000 1.352 231 H CB -0.492 29.370 29.762 0.167 0.000 1.398 231 H HN 0.392 nan 8.280 nan 0.000 0.510 232 N N 0.652 119.546 118.700 0.323 0.000 2.521 232 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 232 N C 0.432 176.060 175.510 0.196 0.000 1.146 232 N CA 0.065 53.251 53.050 0.226 0.000 0.893 232 N CB -0.522 38.084 38.487 0.197 0.000 0.975 232 N HN 0.475 nan 8.380 nan 0.000 0.451 233 H N 1.899 121.054 119.070 0.141 0.000 3.001 233 H HA -0.089 4.467 4.556 -0.000 0.000 0.334 233 H C -0.114 175.343 175.328 0.215 0.000 1.034 233 H CA 0.834 56.972 56.048 0.151 0.000 1.420 233 H CB 0.016 29.836 29.762 0.098 0.000 1.405 233 H HN 0.427 nan 8.280 nan 0.000 0.593 234 H N 3.075 121.768 119.070 -0.629 0.000 2.626 234 H HA -0.205 4.351 4.556 -0.000 0.000 0.317 234 H C 1.333 176.581 175.328 -0.134 0.000 1.140 234 H CA 0.337 56.143 56.048 -0.403 0.000 1.134 234 H CB -0.424 29.064 29.762 -0.456 0.000 1.486 234 H HN 0.493 nan 8.280 nan 0.000 0.417 235 L N 0.340 121.553 121.223 -0.016 0.000 2.127 235 L HA -0.057 4.282 4.340 -0.000 0.000 0.211 235 L C 0.978 177.816 176.870 -0.053 0.000 1.089 235 L CA 1.604 56.441 54.840 -0.004 0.000 0.757 235 L CB 0.146 42.206 42.059 0.001 0.000 0.899 235 L HN 0.255 nan 8.230 nan 0.000 0.434 236 I N 0.779 121.291 120.570 -0.096 0.000 2.339 236 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 236 I C -0.495 175.555 176.117 -0.111 0.000 0.994 236 I CA -0.265 60.968 61.300 -0.111 0.000 1.191 236 I CB 0.403 38.328 38.000 -0.126 0.000 1.343 236 I HN 0.360 nan 8.210 nan 0.000 0.458 237 N N 3.215 121.881 118.700 -0.056 0.000 3.179 237 N HA 0.211 4.951 4.740 -0.000 0.000 0.250 237 N C 0.090 175.621 175.510 0.034 0.000 1.507 237 N CA -0.665 52.384 53.050 -0.001 0.000 0.883 237 N CB 0.620 39.151 38.487 0.074 0.000 1.435 237 N HN 0.204 nan 8.380 nan 0.000 0.532 238 D N -0.461 119.982 120.400 0.071 0.000 2.192 238 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 238 D C 1.125 177.514 176.300 0.148 0.000 1.007 238 D CA 1.792 55.846 54.000 0.090 0.000 0.859 238 D CB -0.253 40.603 40.800 0.094 0.000 0.936 238 D HN 0.406 nan 8.370 nan 0.000 0.447 239 F N 1.835 121.786 119.950 0.001 0.000 2.074 239 F HA -0.158 4.369 4.527 -0.000 0.000 0.293 239 F C 2.646 178.439 175.800 -0.011 0.000 1.116 239 F CA 2.207 60.205 58.000 -0.002 0.000 1.212 239 F CB -1.058 37.944 39.000 0.004 0.000 0.998 239 F HN -0.017 nan 8.300 nan 0.000 0.471 240 T N -1.414 113.002 114.554 -0.229 0.000 2.821 240 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 240 T C 2.142 176.721 174.700 -0.201 0.000 1.046 240 T CA 1.373 63.259 62.100 -0.356 0.000 1.139 240 T CB -1.312 67.405 68.868 -0.252 0.000 0.871 240 T HN 0.129 nan 8.240 nan 0.000 0.454 241 V N 1.604 121.454 119.914 -0.106 0.000 2.568 241 V HA -0.106 4.014 4.120 -0.000 0.000 0.253 241 V C 2.716 178.770 176.094 -0.067 0.000 1.072 241 V CA 1.743 63.996 62.300 -0.079 0.000 1.084 241 V CB -0.704 31.089 31.823 -0.050 0.000 0.676 241 V HN 0.375 nan 8.190 nan 0.000 0.469 242 K N 0.313 120.685 120.400 -0.047 0.000 2.288 242 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 242 K C 2.031 178.608 176.600 -0.040 0.000 1.048 242 K CA 1.095 57.370 56.287 -0.019 0.000 0.956 242 K CB -0.215 32.312 32.500 0.044 0.000 0.746 242 K HN 0.560 nan 8.250 nan 0.000 0.461 243 Q N -0.483 119.257 119.800 -0.101 0.000 2.472 243 Q HA 0.064 4.404 4.340 -0.000 0.000 0.208 243 Q C 0.179 176.146 176.000 -0.054 0.000 0.958 243 Q CA 0.220 55.973 55.803 -0.084 0.000 0.932 243 Q CB 0.055 28.668 28.738 -0.207 0.000 1.007 243 Q HN 0.304 nan 8.270 nan 0.000 0.508 244 M N 0.345 119.894 119.600 -0.085 0.000 2.197 244 M HA 0.192 4.672 4.480 -0.000 0.000 0.305 244 M C 0.426 176.651 176.300 -0.125 0.000 1.162 244 M CA -0.140 55.101 55.300 -0.099 0.000 1.099 244 M CB 0.738 33.281 32.600 -0.095 0.000 1.430 244 M HN -0.023 nan 8.290 nan 0.000 0.481 245 R N 0.598 121.006 120.500 -0.153 0.000 2.649 245 R HA 0.149 4.489 4.340 -0.000 0.000 0.270 245 R C -0.234 175.980 176.300 -0.143 0.000 1.105 245 R CA -0.705 55.287 56.100 -0.181 0.000 1.193 245 R CB 0.311 30.503 30.300 -0.180 0.000 1.120 245 R HN 0.492 nan 8.270 nan 0.000 0.561 246 Q N 0.711 120.428 119.800 -0.137 0.000 2.255 246 Q HA 0.036 4.376 4.340 -0.000 0.000 0.280 246 Q C 0.666 176.576 176.000 -0.150 0.000 1.068 246 Q CA 0.967 56.697 55.803 -0.122 0.000 0.911 246 Q CB 0.898 29.576 28.738 -0.100 0.000 1.157 246 Q HN 0.938 nan 8.270 nan 0.000 0.380 247 G N 2.655 111.349 108.800 -0.177 0.000 2.249 247 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 247 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 247 G C 0.269 174.935 174.900 -0.391 0.000 1.036 247 G CA 0.275 45.213 45.100 -0.270 0.000 0.824 247 G HN 0.831 nan 8.290 nan 0.000 0.504 248 A N -0.407 122.249 122.820 -0.273 0.000 2.401 248 A HA 0.705 5.025 4.320 -0.000 0.000 0.259 248 A C 0.320 177.744 177.584 -0.267 0.000 1.103 248 A CA -0.328 51.573 52.037 -0.227 0.000 0.789 248 A CB 0.266 19.202 19.000 -0.106 0.000 1.035 248 A HN 0.570 nan 8.150 nan 0.000 0.491 249 F N 0.999 120.896 119.950 -0.088 0.000 2.459 249 F HA 0.423 4.949 4.527 -0.000 0.000 0.346 249 F C 0.293 176.046 175.800 -0.077 0.000 1.128 249 F CA -0.047 57.895 58.000 -0.097 0.000 1.268 249 F CB 0.855 39.747 39.000 -0.181 0.000 1.161 249 F HN 0.437 nan 8.300 nan 0.000 0.583 250 L N 3.356 124.648 121.223 0.115 0.000 2.356 250 L HA 0.724 5.064 4.340 -0.000 0.000 0.277 250 L C -1.300 175.555 176.870 -0.026 0.000 0.996 250 L CA -0.541 54.307 54.840 0.014 0.000 0.822 250 L CB 1.674 43.714 42.059 -0.032 0.000 1.256 250 L HN 0.351 nan 8.230 nan 0.000 0.413 251 V N 5.183 125.048 119.914 -0.080 0.000 2.495 251 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 251 V C -0.521 175.450 176.094 -0.204 0.000 1.031 251 V CA -0.626 61.585 62.300 -0.149 0.000 0.871 251 V CB 1.751 33.506 31.823 -0.115 0.000 0.988 251 V HN 0.861 nan 8.190 nan 0.000 0.432 252 N N 2.314 120.866 118.700 -0.246 0.000 2.607 252 N HA 0.223 4.962 4.740 -0.000 0.000 0.271 252 N C 0.219 175.580 175.510 -0.249 0.000 1.142 252 N CA 0.092 52.996 53.050 -0.244 0.000 0.810 252 N CB 1.722 40.082 38.487 -0.212 0.000 1.306 252 N HN 0.763 nan 8.380 nan 0.000 0.536 253 T N -0.345 114.100 114.554 -0.182 0.000 3.040 253 T HA 0.358 4.708 4.350 -0.000 0.000 0.266 253 T C 1.134 175.794 174.700 -0.067 0.000 1.005 253 T CA -0.090 61.943 62.100 -0.111 0.000 0.906 253 T CB 0.574 69.454 68.868 0.020 0.000 1.082 253 T HN 0.383 nan 8.240 nan 0.000 0.531 254 A N 2.394 125.168 122.820 -0.077 0.000 2.668 254 A HA 0.632 4.952 4.320 -0.000 0.000 0.223 254 A C 0.739 178.265 177.584 -0.096 0.000 1.896 254 A CA -0.087 51.918 52.037 -0.054 0.000 0.922 254 A CB -0.056 18.913 19.000 -0.053 0.000 1.713 254 A HN 0.386 nan 8.150 nan 0.000 0.750 255 R N -2.066 118.397 120.500 -0.061 0.000 2.549 255 R HA 0.486 4.826 4.340 -0.000 0.000 0.267 255 R C 1.377 177.653 176.300 -0.041 0.000 1.045 255 R CA 0.498 56.577 56.100 -0.035 0.000 1.115 255 R CB 0.472 30.779 30.300 0.011 0.000 1.121 255 R HN 0.676 nan 8.270 nan 0.000 0.543 256 G N -0.361 108.440 108.800 0.002 0.000 2.453 256 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.215 256 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.215 256 G C 1.053 175.962 174.900 0.016 0.000 1.147 256 G CA 0.471 45.569 45.100 -0.002 0.000 0.802 256 G HN 0.645 nan 8.290 nan 0.000 0.535 257 G N 0.518 109.364 108.800 0.077 0.000 2.807 257 G HA2 0.089 4.049 3.960 -0.000 0.000 0.207 257 G HA3 0.089 4.049 3.960 -0.000 0.000 0.207 257 G C 1.372 176.291 174.900 0.032 0.000 1.151 257 G CA 0.026 45.210 45.100 0.140 0.000 0.800 257 G HN 0.427 nan 8.290 nan 0.000 0.523 258 L N -0.305 120.893 121.223 -0.041 0.000 2.529 258 L HA 0.227 4.567 4.340 -0.000 0.000 0.223 258 L C 0.032 176.794 176.870 -0.180 0.000 1.113 258 L CA 0.073 54.866 54.840 -0.078 0.000 0.861 258 L CB 0.464 42.492 42.059 -0.052 0.000 1.012 258 L HN -0.065 nan 8.230 nan 0.000 0.461 259 V N -0.328 119.429 119.914 -0.261 0.000 2.525 259 V HA 0.165 4.285 4.120 -0.000 0.000 0.299 259 V C -0.691 175.076 176.094 -0.545 0.000 1.034 259 V CA -0.838 61.271 62.300 -0.319 0.000 0.863 259 V CB 1.972 33.678 31.823 -0.194 0.000 0.999 259 V HN -0.055 nan 8.190 nan 0.000 0.423 260 D N 3.631 123.610 120.400 -0.702 0.000 2.385 260 D HA 0.046 4.686 4.640 -0.000 0.000 0.260 260 D C 1.316 177.479 176.300 -0.229 0.000 1.326 260 D CA 0.373 53.983 54.000 -0.651 0.000 1.023 260 D CB 0.617 41.243 40.800 -0.290 0.000 1.083 260 D HN 0.656 nan 8.370 nan 0.000 0.517 261 E N 2.373 122.481 120.200 -0.154 0.000 2.171 261 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 261 E C 1.648 178.242 176.600 -0.011 0.000 0.997 261 E CA 0.925 57.296 56.400 -0.048 0.000 0.810 261 E CB 0.186 29.890 29.700 0.007 0.000 0.738 261 E HN 0.457 nan 8.360 nan 0.000 0.467 262 K N 0.658 121.064 120.400 0.009 0.000 2.001 262 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 262 K C 2.157 178.765 176.600 0.013 0.000 1.050 262 K CA 1.516 57.820 56.287 0.030 0.000 0.934 262 K CB -0.169 32.367 32.500 0.060 0.000 0.718 262 K HN 0.120 nan 8.250 nan 0.000 0.443 263 A N 0.916 123.735 122.820 -0.002 0.000 1.930 263 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 263 A C 2.007 179.577 177.584 -0.022 0.000 1.175 263 A CA 1.229 53.262 52.037 -0.007 0.000 0.627 263 A CB -0.487 18.508 19.000 -0.009 0.000 0.815 263 A HN 0.409 nan 8.150 nan 0.000 0.443 264 L N -0.363 120.838 121.223 -0.038 0.000 2.072 264 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 264 L C 2.618 179.480 176.870 -0.014 0.000 1.079 264 L CA 2.063 56.881 54.840 -0.036 0.000 0.752 264 L CB -0.861 41.168 42.059 -0.050 0.000 0.906 264 L HN 0.305 nan 8.230 nan 0.000 0.436 265 A N -0.569 122.251 122.820 -0.000 0.000 1.883 265 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 265 A C 2.267 179.855 177.584 0.006 0.000 1.186 265 A CA 1.981 54.027 52.037 0.015 0.000 0.624 265 A CB -0.880 18.137 19.000 0.028 0.000 0.822 265 A HN 0.640 nan 8.150 nan 0.000 0.444 266 Q N 0.114 119.916 119.800 0.003 0.000 2.045 266 Q HA -0.118 4.221 4.340 -0.000 0.000 0.206 266 Q C 1.978 177.972 176.000 -0.011 0.000 0.991 266 Q CA 2.812 58.615 55.803 -0.000 0.000 0.851 266 Q CB -0.688 28.053 28.738 0.004 0.000 0.911 266 Q HN 0.539 nan 8.270 nan 0.000 0.418 267 A N -0.067 122.742 122.820 -0.017 0.000 1.969 267 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 267 A C 2.151 179.711 177.584 -0.039 0.000 1.169 267 A CA 1.257 53.276 52.037 -0.030 0.000 0.635 267 A CB -0.649 18.329 19.000 -0.036 0.000 0.810 267 A HN 0.467 nan 8.150 nan 0.000 0.445 268 L N -0.820 120.385 121.223 -0.031 0.000 2.027 268 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 268 L C 2.598 179.442 176.870 -0.043 0.000 1.074 268 L CA 1.868 56.687 54.840 -0.035 0.000 0.745 268 L CB -0.293 41.760 42.059 -0.010 0.000 0.898 268 L HN 0.342 nan 8.230 nan 0.000 0.433 269 K N 0.693 121.075 120.400 -0.030 0.000 2.026 269 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 269 K C 1.842 178.419 176.600 -0.039 0.000 1.048 269 K CA 1.632 57.900 56.287 -0.033 0.000 0.929 269 K CB -0.186 32.302 32.500 -0.019 0.000 0.713 269 K HN 0.253 nan 8.250 nan 0.000 0.439 270 E N -1.288 118.892 120.200 -0.035 0.000 2.401 270 E HA -0.053 4.297 4.350 -0.000 0.000 0.199 270 E C 0.813 177.384 176.600 -0.048 0.000 1.023 270 E CA 0.691 57.069 56.400 -0.036 0.000 0.859 270 E CB -0.090 29.593 29.700 -0.029 0.000 0.780 270 E HN 0.634 nan 8.360 nan 0.000 0.523 271 G N 1.068 109.832 108.800 -0.061 0.000 2.175 271 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 271 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 271 G C 0.914 175.759 174.900 -0.091 0.000 0.982 271 G CA 0.435 45.488 45.100 -0.079 0.000 0.641 271 G HN 0.248 nan 8.290 nan 0.000 0.527 272 R N -0.406 120.046 120.500 -0.079 0.000 2.148 272 R HA 0.258 4.598 4.340 -0.000 0.000 0.223 272 R C 0.992 177.224 176.300 -0.113 0.000 1.088 272 R CA 0.965 57.014 56.100 -0.085 0.000 0.985 272 R CB 0.166 30.428 30.300 -0.063 0.000 0.880 272 R HN 0.470 nan 8.270 nan 0.000 0.451 273 I N 0.919 121.421 120.570 -0.114 0.000 2.382 273 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 273 I C 1.166 177.181 176.117 -0.171 0.000 1.007 273 I CA -0.459 60.756 61.300 -0.141 0.000 1.142 273 I CB 1.748 39.692 38.000 -0.093 0.000 1.289 273 I HN 0.010 nan 8.210 nan 0.000 0.453 274 R N 4.237 124.559 120.500 -0.297 0.000 2.159 274 R HA 0.001 4.341 4.340 -0.000 0.000 0.237 274 R C 0.594 176.785 176.300 -0.181 0.000 1.131 274 R CA 0.998 56.898 56.100 -0.333 0.000 0.982 274 R CB 0.255 30.176 30.300 -0.630 0.000 0.868 274 R HN 0.843 nan 8.270 nan 0.000 0.453 275 G N -2.059 106.700 108.800 -0.069 0.000 2.442 275 G HA2 0.538 4.498 3.960 -0.000 0.000 0.296 275 G HA3 0.538 4.498 3.960 -0.000 0.000 0.296 275 G C -2.044 173.024 174.900 0.281 0.000 1.564 275 G CA -0.228 45.023 45.100 0.252 0.000 0.828 275 G HN 0.266 nan 8.290 nan 0.000 0.571 276 A N -0.448 122.537 122.820 0.276 0.000 2.454 276 A HA 1.037 5.357 4.320 -0.000 0.000 0.302 276 A C -0.193 177.455 177.584 0.106 0.000 1.079 276 A CA -0.080 52.043 52.037 0.143 0.000 0.731 276 A CB 1.878 20.913 19.000 0.058 0.000 1.299 276 A HN 2.419 nan 8.150 nan 0.000 0.413 277 A N 1.679 124.469 122.820 -0.051 0.000 2.340 277 A HA 0.688 5.008 4.320 -0.000 0.000 0.297 277 A C -1.135 176.197 177.584 -0.420 0.000 1.195 277 A CA -0.217 51.688 52.037 -0.219 0.000 0.769 277 A CB 0.308 19.156 19.000 -0.253 0.000 1.163 277 A HN 0.775 nan 8.150 nan 0.000 0.472 278 L N 2.103 123.106 121.223 -0.366 0.000 2.356 278 L HA 0.390 4.730 4.340 -0.000 0.000 0.277 278 L C 0.398 176.980 176.870 -0.480 0.000 0.996 278 L CA -0.415 54.170 54.840 -0.424 0.000 0.822 278 L CB 2.162 44.017 42.059 -0.340 0.000 1.256 278 L HN 0.856 nan 8.230 nan 0.000 0.413 279 D N 1.342 121.466 120.400 -0.459 0.000 2.355 279 D HA 0.036 4.676 4.640 -0.000 0.000 0.206 279 D C -0.021 176.012 176.300 -0.446 0.000 1.010 279 D CA 0.477 54.298 54.000 -0.299 0.000 0.875 279 D CB 0.754 41.482 40.800 -0.120 0.000 0.966 279 D HN 0.163 nan 8.370 nan 0.000 0.512 280 V N 0.340 119.921 119.914 -0.556 0.000 2.443 280 V HA 0.615 4.735 4.120 -0.000 0.000 0.293 280 V C -1.485 174.337 176.094 -0.453 0.000 1.021 280 V CA -0.953 61.078 62.300 -0.447 0.000 0.848 280 V CB 1.086 32.718 31.823 -0.320 0.000 0.998 280 V HN 0.039 nan 8.190 nan 0.000 0.424 281 H N 2.732 121.799 119.070 -0.005 0.000 2.685 281 H HA 0.550 5.107 4.556 0.000 0.000 0.307 281 H C -0.204 175.158 175.328 0.058 0.000 1.017 281 H CA -0.605 55.443 56.048 0.000 0.000 1.237 281 H CB 1.399 31.152 29.762 -0.015 0.000 1.409 281 H HN 0.643 nan 8.280 nan 0.000 0.488 282 E N 2.403 122.690 120.200 0.145 0.000 1.800 282 E HA 0.142 4.492 4.350 -0.000 0.000 0.262 282 E C -0.687 176.010 176.600 0.162 0.000 1.219 282 E CA -0.060 56.433 56.400 0.154 0.000 1.051 282 E CB -0.531 29.251 29.700 0.136 0.000 1.074 282 E HN 0.628 nan 8.360 nan 0.000 0.433 283 S N 2.815 118.618 115.700 0.172 0.000 2.288 283 S HA 0.056 4.526 4.470 -0.000 0.000 0.214 283 S C -0.800 173.890 174.600 0.150 0.000 0.720 283 S CA -0.779 57.509 58.200 0.147 0.000 0.934 283 S CB 0.274 63.555 63.200 0.134 0.000 1.349 283 S HN 0.315 nan 8.310 nan 0.000 0.382 284 E N 2.543 122.822 120.200 0.132 0.000 2.468 284 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 284 E C -1.293 175.407 176.600 0.166 0.000 1.192 284 E CA -0.671 55.810 56.400 0.135 0.000 1.016 284 E CB 0.089 29.843 29.700 0.091 0.000 0.980 284 E HN 0.184 nan 8.360 nan 0.000 0.467 285 P HA -0.291 nan 4.420 nan 0.000 0.225 285 P C 0.210 177.656 177.300 0.243 0.000 0.859 285 P CA 1.530 64.758 63.100 0.214 0.000 1.075 285 P CB -0.305 31.537 31.700 0.237 0.000 0.699 286 F N -0.603 119.365 119.950 0.031 0.000 2.633 286 F HA 0.186 4.713 4.527 -0.001 0.000 0.338 286 F C 1.725 177.504 175.800 -0.036 0.000 1.206 286 F CA 1.282 59.290 58.000 0.013 0.000 1.378 286 F CB -0.028 38.986 39.000 0.024 0.000 1.116 286 F HN 0.143 nan 8.300 nan 0.000 0.615 287 S N 0.591 116.284 115.700 -0.011 0.000 3.127 287 S HA 0.451 4.921 4.470 -0.000 0.000 0.314 287 S C 0.017 174.675 174.600 0.097 0.000 1.238 287 S CA -0.151 58.047 58.200 -0.003 0.000 1.074 287 S CB 0.466 63.512 63.200 -0.256 0.000 1.417 287 S HN 0.674 nan 8.310 nan 0.000 0.597 288 F N 0.538 120.442 119.950 -0.078 0.000 2.666 288 F HA -0.259 4.268 4.527 0.001 0.000 0.547 288 F C 1.823 177.615 175.800 -0.013 0.000 0.517 288 F CA 2.216 60.185 58.000 -0.051 0.000 0.821 288 F CB -2.015 36.936 39.000 -0.082 0.000 1.627 288 F HN 0.973 nan 8.300 nan 0.000 0.259 289 S N -1.525 114.294 115.700 0.199 0.000 2.566 289 S HA 0.302 4.772 4.470 -0.000 0.000 0.234 289 S C 0.646 175.340 174.600 0.157 0.000 1.075 289 S CA 0.656 58.939 58.200 0.138 0.000 0.926 289 S CB 0.659 63.947 63.200 0.146 0.000 0.811 289 S HN 0.335 nan 8.310 nan 0.000 0.518 290 Q N 0.717 120.641 119.800 0.207 0.000 2.345 290 Q HA 0.654 4.994 4.340 -0.000 0.000 0.268 290 Q C -0.265 175.817 176.000 0.136 0.000 1.054 290 Q CA 0.575 56.472 55.803 0.157 0.000 0.835 290 Q CB 1.639 30.465 28.738 0.148 0.000 1.339 290 Q HN 0.920 nan 8.270 nan 0.000 0.447 291 G N 2.641 111.501 108.800 0.101 0.000 2.459 291 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.685 291 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.685 291 G C -2.351 172.597 174.900 0.079 0.000 1.303 291 G CA -0.480 44.672 45.100 0.087 0.000 0.907 291 G HN 0.511 nan 8.290 nan 0.000 0.632 292 P HA 0.019 nan 4.420 nan 0.000 0.220 292 P C 1.831 179.172 177.300 0.067 0.000 1.148 292 P CA 0.787 63.924 63.100 0.061 0.000 0.803 292 P CB 0.067 31.799 31.700 0.053 0.000 0.782 293 L N -0.997 120.274 121.223 0.080 0.000 2.737 293 L HA -0.001 4.339 4.340 -0.000 0.000 0.246 293 L C 0.804 177.771 176.870 0.163 0.000 1.153 293 L CA 0.259 55.162 54.840 0.105 0.000 0.920 293 L CB -0.940 41.169 42.059 0.084 0.000 1.090 293 L HN -0.105 nan 8.230 nan 0.000 0.430 294 K N 1.296 121.771 120.400 0.125 0.000 2.419 294 K HA -0.022 4.298 4.320 -0.000 0.000 0.282 294 K C 0.034 176.679 176.600 0.075 0.000 1.056 294 K CA 0.131 56.483 56.287 0.109 0.000 1.035 294 K CB 0.245 32.788 32.500 0.072 0.000 0.921 294 K HN 0.117 nan 8.250 nan 0.000 0.472 295 D N 0.285 120.721 120.400 0.060 0.000 3.039 295 D HA -0.206 4.434 4.640 -0.000 0.000 0.222 295 D C -0.264 176.057 176.300 0.035 0.000 1.179 295 D CA 1.303 55.313 54.000 0.017 0.000 0.880 295 D CB -1.372 39.423 40.800 -0.009 0.000 1.115 295 D HN 0.678 nan 8.370 nan 0.000 0.416 296 A N 0.336 123.206 122.820 0.083 0.000 2.522 296 A HA 0.424 4.744 4.320 -0.000 0.000 0.256 296 A C -1.837 175.777 177.584 0.050 0.000 1.086 296 A CA -0.546 51.531 52.037 0.066 0.000 0.763 296 A CB 0.224 19.279 19.000 0.093 0.000 1.024 296 A HN -0.027 nan 8.150 nan 0.000 0.502 297 P HA 0.280 nan 4.420 nan 0.000 0.277 297 P C -0.503 176.720 177.300 -0.129 0.000 1.240 297 P CA -0.353 62.691 63.100 -0.093 0.000 0.798 297 P CB 0.152 31.780 31.700 -0.119 0.000 0.979 298 N N -0.468 118.036 118.700 -0.327 0.000 2.648 298 N HA -0.190 4.550 4.740 -0.000 0.000 0.265 298 N C -0.926 174.719 175.510 0.226 0.000 1.100 298 N CA 0.215 52.939 53.050 -0.542 0.000 0.715 298 N CB -1.759 36.413 38.487 -0.526 0.000 0.881 298 N HN 0.323 nan 8.380 nan 0.000 0.548 299 L N 0.916 122.440 121.223 0.502 0.000 2.568 299 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 299 L C -0.841 176.338 176.870 0.514 0.000 0.980 299 L CA -0.550 54.572 54.840 0.471 0.000 0.882 299 L CB 0.997 43.219 42.059 0.272 0.000 1.198 299 L HN 0.219 nan 8.230 nan 0.000 0.425 300 I N 3.498 124.289 120.570 0.369 0.000 2.519 300 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 300 I C -0.483 175.677 176.117 0.072 0.000 1.047 300 I CA -0.155 61.243 61.300 0.163 0.000 1.381 300 I CB 0.898 38.866 38.000 -0.053 0.000 1.417 300 I HN 0.593 nan 8.210 nan 0.000 0.540 301 C N 3.690 123.025 119.300 0.060 0.000 2.481 301 C HA 0.588 5.048 4.460 -0.000 0.000 0.324 301 C C 0.193 175.236 174.990 0.088 0.000 1.170 301 C CA -0.655 58.379 59.018 0.027 0.000 1.361 301 C CB 1.164 28.757 27.740 -0.246 0.000 1.977 301 C HN 0.817 nan 8.230 nan 0.000 0.459 302 T N -0.144 114.478 114.554 0.113 0.000 2.887 302 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 302 T C -2.904 171.882 174.700 0.143 0.000 1.021 302 T CA -1.870 60.299 62.100 0.115 0.000 1.000 302 T CB 1.834 70.779 68.868 0.128 0.000 1.034 302 T HN 0.445 nan 8.240 nan 0.000 0.467 303 P HA 0.219 nan 4.420 nan 0.000 0.225 303 P C -0.083 177.370 177.300 0.255 0.000 1.813 303 P CA 0.044 63.258 63.100 0.190 0.000 1.013 303 P CB -1.127 30.641 31.700 0.113 0.000 1.961 304 H N 1.684 120.827 119.070 0.122 0.000 2.756 304 H HA -0.206 4.350 4.556 -0.000 0.000 0.315 304 H C 0.213 175.648 175.328 0.177 0.000 1.210 304 H CA 0.493 56.634 56.048 0.154 0.000 1.150 304 H CB -1.150 28.740 29.762 0.215 0.000 1.463 304 H HN 0.450 nan 8.280 nan 0.000 0.427 305 A N -0.149 122.740 122.820 0.114 0.000 2.545 305 A HA 0.657 4.977 4.320 -0.000 0.000 0.263 305 A C 2.032 179.494 177.584 -0.203 0.000 1.202 305 A CA 0.527 52.469 52.037 -0.158 0.000 0.959 305 A CB -0.031 18.893 19.000 -0.127 0.000 1.124 305 A HN 0.633 nan 8.150 nan 0.000 0.543 306 A N 0.686 123.495 122.820 -0.018 0.000 1.940 306 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 306 A C 2.005 179.606 177.584 0.028 0.000 1.176 306 A CA 1.662 53.712 52.037 0.021 0.000 0.631 306 A CB -0.976 18.079 19.000 0.091 0.000 0.814 306 A HN 1.057 nan 8.150 nan 0.000 0.446 307 W N -1.355 119.987 121.300 0.070 0.000 2.402 307 W HA -0.030 4.630 4.660 -0.000 0.000 0.286 307 W C 0.747 177.317 176.519 0.084 0.000 1.221 307 W CA 0.539 57.925 57.345 0.068 0.000 1.257 307 W CB -1.215 28.297 29.460 0.087 0.000 1.120 307 W HN 0.351 nan 8.180 nan 0.000 0.551 308 Y N 4.375 124.121 120.300 -0.923 0.000 2.465 308 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 308 Y C 0.156 175.834 175.900 -0.370 0.000 1.102 308 Y CA 0.229 57.726 58.100 -1.005 0.000 1.358 308 Y CB 0.615 38.236 38.460 -1.399 0.000 1.213 308 Y HN 0.018 nan 8.280 nan 0.000 0.525 309 S N 3.344 118.387 115.700 -1.095 0.000 2.537 309 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 309 S C 0.469 174.540 174.600 -0.882 0.000 1.142 309 S CA -0.420 57.075 58.200 -1.175 0.000 0.870 309 S CB 1.475 64.388 63.200 -0.479 0.000 1.112 309 S HN 0.903 nan 8.310 nan 0.000 0.466 310 E N 1.438 121.250 120.200 -0.648 0.000 2.068 310 E HA -0.340 4.010 4.350 -0.000 0.000 0.207 310 E C 1.716 178.280 176.600 -0.061 0.000 1.032 310 E CA 2.085 58.397 56.400 -0.147 0.000 0.839 310 E CB -0.303 29.377 29.700 -0.034 0.000 0.758 310 E HN 0.769 nan 8.360 nan 0.000 0.457 311 Q N -0.466 119.282 119.800 -0.087 0.000 2.170 311 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 311 Q C 2.032 178.031 176.000 -0.001 0.000 0.976 311 Q CA 1.396 57.180 55.803 -0.032 0.000 0.858 311 Q CB -0.146 28.566 28.738 -0.043 0.000 0.907 311 Q HN 0.436 nan 8.270 nan 0.000 0.433 312 A N -0.432 122.380 122.820 -0.013 0.000 1.929 312 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 312 A C 2.171 179.847 177.584 0.153 0.000 1.176 312 A CA 1.401 53.475 52.037 0.061 0.000 0.628 312 A CB -0.504 18.537 19.000 0.067 0.000 0.816 312 A HN 0.358 nan 8.150 nan 0.000 0.444 313 S N -0.207 115.616 115.700 0.205 0.000 2.345 313 S HA -0.111 4.359 4.470 -0.000 0.000 0.220 313 S C 1.886 176.604 174.600 0.196 0.000 1.031 313 S CA 1.370 59.765 58.200 0.324 0.000 0.996 313 S CB -0.508 62.958 63.200 0.444 0.000 0.882 313 S HN 0.500 nan 8.310 nan 0.000 0.445 314 I N 1.532 122.184 120.570 0.136 0.000 2.145 314 I HA -0.273 3.897 4.170 -0.000 0.000 0.244 314 I C 2.639 178.798 176.117 0.071 0.000 1.075 314 I CA 1.951 63.306 61.300 0.091 0.000 1.332 314 I CB -0.543 37.493 38.000 0.061 0.000 1.033 314 I HN 0.482 nan 8.210 nan 0.000 0.410 315 E N 1.561 121.799 120.200 0.063 0.000 2.038 315 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 315 E C 2.387 179.012 176.600 0.043 0.000 1.000 315 E CA 2.153 58.580 56.400 0.045 0.000 0.803 315 E CB -0.163 29.560 29.700 0.039 0.000 0.750 315 E HN 0.582 nan 8.360 nan 0.000 0.448 316 M N -0.588 119.048 119.600 0.059 0.000 2.229 316 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 316 M C 2.143 178.449 176.300 0.009 0.000 1.063 316 M CA 1.280 56.599 55.300 0.031 0.000 1.114 316 M CB -0.249 32.370 32.600 0.032 0.000 1.387 316 M HN -0.093 nan 8.290 nan 0.000 0.420 317 R N 1.019 121.544 120.500 0.042 0.000 2.081 317 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 317 R C 2.093 178.401 176.300 0.014 0.000 1.131 317 R CA 2.130 58.248 56.100 0.031 0.000 0.960 317 R CB -0.321 30.030 30.300 0.085 0.000 0.856 317 R HN 0.609 nan 8.270 nan 0.000 0.436 318 E N 0.054 120.267 120.200 0.023 0.000 2.106 318 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 318 E C 1.860 178.461 176.600 0.002 0.000 0.984 318 E CA 1.017 57.426 56.400 0.015 0.000 0.806 318 E CB 0.049 29.761 29.700 0.019 0.000 0.750 318 E HN 0.202 nan 8.360 nan 0.000 0.458 319 E N 1.237 121.436 120.200 -0.001 0.000 2.047 319 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 319 E C 1.901 178.487 176.600 -0.024 0.000 0.987 319 E CA 1.388 57.782 56.400 -0.010 0.000 0.799 319 E CB -0.263 29.432 29.700 -0.008 0.000 0.752 319 E HN 0.209 nan 8.360 nan 0.000 0.449 320 A N 1.050 123.847 122.820 -0.038 0.000 1.892 320 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 320 A C 2.495 180.052 177.584 -0.044 0.000 1.188 320 A CA 2.528 54.529 52.037 -0.060 0.000 0.631 320 A CB -1.257 17.682 19.000 -0.101 0.000 0.822 320 A HN 0.411 nan 8.150 nan 0.000 0.447 321 A N -0.392 122.412 122.820 -0.028 0.000 1.908 321 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 321 A C 2.269 179.847 177.584 -0.011 0.000 1.181 321 A CA 1.684 53.713 52.037 -0.013 0.000 0.627 321 A CB -0.486 18.515 19.000 0.002 0.000 0.818 321 A HN 0.580 nan 8.150 nan 0.000 0.445 322 R N -1.014 119.479 120.500 -0.011 0.000 2.075 322 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 322 R C 2.265 178.555 176.300 -0.016 0.000 1.126 322 R CA 1.401 57.495 56.100 -0.010 0.000 0.963 322 R CB -0.298 29.997 30.300 -0.008 0.000 0.858 322 R HN 0.647 nan 8.270 nan 0.000 0.435 323 E N 1.273 121.459 120.200 -0.024 0.000 2.049 323 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 323 E C 1.838 178.420 176.600 -0.031 0.000 1.007 323 E CA 1.378 57.759 56.400 -0.031 0.000 0.809 323 E CB -0.157 29.517 29.700 -0.043 0.000 0.749 323 E HN 0.109 nan 8.360 nan 0.000 0.450 324 I N 0.698 121.250 120.570 -0.031 0.000 2.151 324 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 324 I C 2.623 178.731 176.117 -0.015 0.000 1.080 324 I CA 1.697 62.982 61.300 -0.025 0.000 1.339 324 I CB -0.961 37.026 38.000 -0.022 0.000 1.039 324 I HN 0.268 nan 8.210 nan 0.000 0.409 325 R N 0.854 121.348 120.500 -0.010 0.000 2.073 325 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 325 R C 2.501 178.796 176.300 -0.007 0.000 1.134 325 R CA 1.359 57.456 56.100 -0.005 0.000 0.952 325 R CB -0.102 30.197 30.300 -0.001 0.000 0.850 325 R HN 0.284 nan 8.270 nan 0.000 0.433 326 R N -0.023 120.470 120.500 -0.011 0.000 2.103 326 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 326 R C 2.341 178.632 176.300 -0.014 0.000 1.142 326 R CA 1.548 57.641 56.100 -0.013 0.000 0.960 326 R CB -0.452 29.838 30.300 -0.016 0.000 0.858 326 R HN 0.285 nan 8.270 nan 0.000 0.439 327 A N 1.347 124.156 122.820 -0.018 0.000 1.851 327 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 327 A C 2.195 179.772 177.584 -0.012 0.000 1.195 327 A CA 1.403 53.428 52.037 -0.020 0.000 0.622 327 A CB -0.552 18.432 19.000 -0.027 0.000 0.831 327 A HN 0.182 nan 8.150 nan 0.000 0.444 328 I N -1.217 119.348 120.570 -0.008 0.000 2.142 328 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 328 I C 2.808 178.924 176.117 -0.000 0.000 1.078 328 I CA 1.925 63.225 61.300 -0.001 0.000 1.343 328 I CB -0.376 37.627 38.000 0.004 0.000 1.046 328 I HN 0.447 nan 8.210 nan 0.000 0.405 329 T N -0.235 114.318 114.554 -0.002 0.000 2.942 329 T HA 0.083 4.433 4.350 -0.000 0.000 0.265 329 T C 1.134 175.832 174.700 -0.004 0.000 1.062 329 T CA 0.980 63.079 62.100 -0.002 0.000 1.139 329 T CB -0.364 68.504 68.868 -0.001 0.000 0.883 329 T HN 0.428 nan 8.240 nan 0.000 0.468 330 G N 0.556 109.353 108.800 -0.006 0.000 2.975 330 G HA2 0.555 4.515 3.960 -0.000 0.000 0.159 330 G HA3 0.555 4.515 3.960 -0.000 0.000 0.159 330 G C -0.600 174.295 174.900 -0.009 0.000 1.525 330 G CA -0.701 44.394 45.100 -0.008 0.000 1.075 330 G HN 0.424 nan 8.290 nan 0.000 0.574 331 R N -0.475 120.018 120.500 -0.011 0.000 2.538 331 R HA 0.315 4.655 4.340 -0.000 0.000 0.292 331 R C -0.747 175.544 176.300 -0.015 0.000 1.008 331 R CA -0.740 55.353 56.100 -0.011 0.000 0.896 331 R CB 2.042 32.336 30.300 -0.010 0.000 1.187 331 R HN 0.258 nan 8.270 nan 0.000 0.440 332 I N 4.199 124.760 120.570 -0.015 0.000 2.588 332 I HA 0.108 4.278 4.170 -0.000 0.000 0.283 332 I C -1.359 174.748 176.117 -0.017 0.000 1.119 332 I CA -1.545 59.744 61.300 -0.020 0.000 1.419 332 I CB 0.544 38.532 38.000 -0.020 0.000 1.394 332 I HN 0.471 nan 8.210 nan 0.000 0.562 333 P HA 0.222 nan 4.420 nan 0.000 0.257 333 P C 0.188 177.475 177.300 -0.022 0.000 1.737 333 P CA -0.059 63.027 63.100 -0.025 0.000 1.130 333 P CB 0.482 32.167 31.700 -0.026 0.000 1.572 334 D N -0.045 120.344 120.400 -0.018 0.000 2.146 334 D HA -0.066 4.574 4.640 -0.000 0.000 0.209 334 D C 1.742 178.032 176.300 -0.017 0.000 0.973 334 D CA 1.179 55.169 54.000 -0.016 0.000 0.860 334 D CB -0.350 40.443 40.800 -0.013 0.000 1.015 334 D HN 0.060 nan 8.370 nan 0.000 0.465 335 S N 1.068 116.758 115.700 -0.016 0.000 2.400 335 S HA -0.094 4.376 4.470 -0.000 0.000 0.232 335 S C 1.223 175.812 174.600 -0.019 0.000 1.025 335 S CA 0.352 58.542 58.200 -0.016 0.000 0.993 335 S CB -0.362 62.830 63.200 -0.015 0.000 0.808 335 S HN 0.226 nan 8.310 nan 0.000 0.478 336 L N 1.990 123.198 121.223 -0.025 0.000 2.499 336 L HA 0.081 4.421 4.340 -0.000 0.000 0.273 336 L C 1.410 178.263 176.870 -0.028 0.000 1.195 336 L CA 0.121 54.942 54.840 -0.031 0.000 0.882 336 L CB 0.199 42.233 42.059 -0.041 0.000 1.133 336 L HN 0.079 nan 8.230 nan 0.000 0.483 337 K N 1.773 122.157 120.400 -0.027 0.000 2.284 337 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 337 K C 0.387 176.972 176.600 -0.025 0.000 1.048 337 K CA 0.532 56.805 56.287 -0.022 0.000 0.987 337 K CB 0.313 32.803 32.500 -0.018 0.000 0.800 337 K HN 0.588 nan 8.250 nan 0.000 0.486 338 N N 0.694 119.373 118.700 -0.035 0.000 2.553 338 N HA 0.043 4.783 4.740 -0.000 0.000 0.298 338 N C -1.068 174.400 175.510 -0.070 0.000 1.596 338 N CA -0.139 52.888 53.050 -0.039 0.000 0.910 338 N CB 0.619 39.088 38.487 -0.031 0.000 1.336 338 N HN 0.037 nan 8.380 nan 0.000 0.497 339 C N 1.221 120.478 119.300 -0.073 0.000 2.644 339 C HA 0.254 4.714 4.460 -0.000 0.000 0.417 339 C C 2.039 176.950 174.990 -0.131 0.000 1.304 339 C CA -0.213 58.742 59.018 -0.105 0.000 2.035 339 C CB -0.281 27.413 27.740 -0.077 0.000 2.673 339 C HN 0.427 nan 8.230 nan 0.000 0.602 340 V N 2.579 122.355 119.914 -0.231 0.000 3.556 340 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 340 V C 0.569 176.524 176.094 -0.233 0.000 1.422 340 V CA 0.680 62.793 62.300 -0.312 0.000 1.038 340 V CB -0.363 30.990 31.823 -0.783 0.000 0.850 340 V HN 0.913 nan 8.190 nan 0.000 0.437 341 N N 0.023 118.626 118.700 -0.161 0.000 2.642 341 N HA 0.206 4.946 4.740 -0.000 0.000 0.308 341 N C 0.673 176.212 175.510 0.048 0.000 1.914 341 N CA -0.318 52.721 53.050 -0.019 0.000 0.893 341 N CB 0.666 39.067 38.487 -0.144 0.000 1.322 341 N HN 0.357 nan 8.380 nan 0.000 0.490 342 K N 0.501 120.913 120.400 0.021 0.000 2.097 342 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 342 K C -0.044 176.566 176.600 0.016 0.000 1.049 342 K CA 1.513 57.804 56.287 0.007 0.000 0.933 342 K CB 0.185 32.679 32.500 -0.011 0.000 0.717 342 K HN 0.149 nan 8.250 nan 0.000 0.442 343 D N -0.370 120.046 120.400 0.027 0.000 2.263 343 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 343 D C 0.889 177.059 176.300 -0.216 0.000 0.971 343 D CA 1.085 55.016 54.000 -0.115 0.000 0.867 343 D CB -0.035 40.633 40.800 -0.220 0.000 0.929 343 D HN 0.447 nan 8.370 nan 0.000 0.492 344 H N -0.834 118.217 119.070 -0.031 0.000 2.592 344 H HA 0.251 4.807 4.556 0.000 0.000 0.279 344 H C 0.288 175.601 175.328 -0.026 0.000 1.089 344 H CA -0.317 55.716 56.048 -0.025 0.000 1.150 344 H CB 1.174 30.920 29.762 -0.026 0.000 1.575 344 H HN 0.058 nan 8.280 nan 0.000 0.547 345 L N 2.349 123.610 121.223 0.063 0.000 2.290 345 L HA 0.182 4.522 4.340 -0.000 0.000 0.284 345 L C 0.167 177.045 176.870 0.014 0.000 1.078 345 L CA 0.079 54.936 54.840 0.029 0.000 0.815 345 L CB 1.211 43.276 42.059 0.009 0.000 1.162 345 L HN 0.109 nan 8.230 nan 0.000 0.435 346 T N 0.000 114.562 114.554 0.013 0.000 3.816 346 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 346 T CA 0.000 62.104 62.100 0.007 0.000 1.349 346 T CB 0.000 68.874 68.868 0.010 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658