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 1hti_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSRKFFVGG NWKMNGRKQS LGELIGTLNA AKVPADTEVV CAPPTAYIDF DATA SEQUENCE ARQKLDPKIA VAAQNCYKVT NGAFTGEISP GMIKDCGATW VVLGHSERRH DATA SEQUENCE VFGESDELIG QKVAHALAEG LGVIACIGEK LDEREAGITE KVVFEQTKVI DATA SEQUENCE ADNVKDWSKV VLAYEPVWAI GTGKTATPQQ AQEVHEKLRG WLKSNVSDAV DATA SEQUENCE AQSTRIIYGG SVTGATCKEL ASQPDVDGFL VGGASLKPEF VDIINAKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 P HA 0.417 nan 4.420 nan 0.000 0.271 2 P C -0.119 177.201 177.300 0.034 0.000 1.244 2 P CA 0.243 63.359 63.100 0.025 0.000 0.793 2 P CB 0.063 31.777 31.700 0.024 0.000 0.984 3 S N 0.236 115.956 115.700 0.032 0.000 3.776 3 S HA -0.201 4.213 4.470 -0.094 0.000 0.453 3 S C 0.225 174.859 174.600 0.057 0.000 1.121 3 S CA 0.065 58.289 58.200 0.040 0.000 0.869 3 S CB -0.461 62.762 63.200 0.037 0.000 0.648 3 S HN 0.330 nan 8.310 nan 0.000 0.469 4 R N 1.975 122.511 120.500 0.059 0.000 3.236 4 R HA -0.062 4.221 4.340 -0.094 0.000 0.350 4 R C 0.728 177.097 176.300 0.115 0.000 0.770 4 R CA 0.393 56.537 56.100 0.074 0.000 1.049 4 R CB -0.041 30.298 30.300 0.064 0.000 0.909 4 R HN 0.532 nan 8.270 nan 0.000 0.381 5 K N 3.491 123.965 120.400 0.123 0.000 2.491 5 K HA -0.123 4.140 4.320 -0.094 0.000 0.279 5 K C -0.306 176.441 176.600 0.245 0.000 1.026 5 K CA 0.163 56.552 56.287 0.170 0.000 1.070 5 K CB 0.311 32.906 32.500 0.158 0.000 0.887 5 K HN 0.260 nan 8.250 nan 0.000 0.481 6 F N 4.898 124.901 119.950 0.089 0.000 2.471 6 F HA 0.206 4.678 4.527 -0.091 0.000 0.353 6 F C -0.593 175.312 175.800 0.175 0.000 1.113 6 F CA -0.089 57.964 58.000 0.090 0.000 1.262 6 F CB 0.359 39.388 39.000 0.049 0.000 1.146 6 F HN 0.411 nan 8.300 nan 0.000 0.578 7 F N 6.635 126.318 119.950 -0.444 0.000 2.477 7 F HA 0.538 5.006 4.527 -0.098 0.000 0.335 7 F C -1.331 174.176 175.800 -0.488 0.000 1.130 7 F CA -0.905 56.880 58.000 -0.358 0.000 0.948 7 F CB 1.464 40.302 39.000 -0.270 0.000 1.154 7 F HN 0.272 nan 8.300 nan 0.000 0.439 8 V N 6.228 125.862 119.914 -0.467 0.000 2.482 8 V HA 0.876 4.940 4.120 -0.094 0.000 0.295 8 V C -0.626 175.263 176.094 -0.341 0.000 1.026 8 V CA -0.100 62.050 62.300 -0.250 0.000 0.856 8 V CB 1.110 32.902 31.823 -0.053 0.000 1.001 8 V HN 0.890 nan 8.190 nan 0.000 0.424 9 G N 3.976 112.627 108.800 -0.247 0.000 2.379 9 G HA2 0.665 4.569 3.960 -0.094 0.000 0.327 9 G HA3 0.665 4.569 3.960 -0.094 0.000 0.327 9 G C -0.143 174.762 174.900 0.008 0.000 1.145 9 G CA -0.377 44.570 45.100 -0.254 0.000 0.905 9 G HN 1.348 nan 8.290 nan 0.000 0.466 10 G N 0.684 109.471 108.800 -0.022 0.000 2.502 10 G HA2 0.395 4.299 3.960 -0.094 0.000 0.311 10 G HA3 0.395 4.299 3.960 -0.094 0.000 0.311 10 G C -0.633 174.119 174.900 -0.245 0.000 1.270 10 G CA -0.632 44.379 45.100 -0.148 0.000 0.948 10 G HN 0.568 nan 8.290 nan 0.000 0.487 11 N N 2.275 120.896 118.700 -0.131 0.000 2.420 11 N HA 0.149 4.832 4.740 -0.094 0.000 0.249 11 N C 0.417 175.941 175.510 0.023 0.000 1.033 11 N CA -1.077 51.886 53.050 -0.146 0.000 0.944 11 N CB 0.573 39.000 38.487 -0.100 0.000 1.113 11 N HN 0.499 nan 8.380 nan 0.000 0.502 12 W N 3.964 125.191 121.300 -0.122 0.000 3.256 12 W HA 0.204 4.809 4.660 -0.090 0.000 0.269 12 W C 0.831 177.304 176.519 -0.076 0.000 1.310 12 W CA -0.435 56.847 57.345 -0.106 0.000 1.673 12 W CB -0.894 28.517 29.460 -0.081 0.000 1.115 12 W HN 0.546 nan 8.180 nan 0.000 0.686 13 K N -0.798 119.647 120.400 0.076 0.000 2.004 13 K HA -0.335 3.929 4.320 -0.094 0.000 0.330 13 K C 0.436 177.076 176.600 0.067 0.000 1.691 13 K CA 1.220 57.518 56.287 0.018 0.000 0.727 13 K CB -1.452 31.050 32.500 0.003 0.000 0.956 13 K HN 0.061 nan 8.250 nan 0.000 0.826 14 M N 2.390 122.025 119.600 0.059 0.000 3.590 14 M HA 0.105 4.528 4.480 -0.094 0.000 0.214 14 M C -1.025 175.321 176.300 0.078 0.000 1.306 14 M CA -0.000 55.342 55.300 0.071 0.000 1.479 14 M CB -0.295 32.339 32.600 0.057 0.000 1.083 14 M HN 0.287 nan 8.290 nan 0.000 0.617 15 N N 1.247 120.007 118.700 0.099 0.000 2.269 15 N HA 0.727 5.410 4.740 -0.094 0.000 0.304 15 N C -0.544 175.005 175.510 0.066 0.000 1.072 15 N CA 0.196 53.281 53.050 0.059 0.000 0.802 15 N CB 2.141 40.639 38.487 0.019 0.000 1.348 15 N HN 0.666 nan 8.380 nan 0.000 0.484 16 G N 1.311 110.118 108.800 0.012 0.000 2.712 16 G HA2 -0.144 3.760 3.960 -0.094 0.000 0.686 16 G HA3 -0.144 3.760 3.960 -0.094 0.000 0.686 16 G C -0.837 174.029 174.900 -0.058 0.000 1.181 16 G CA -0.814 44.252 45.100 -0.057 0.000 0.762 16 G HN 0.435 nan 8.290 nan 0.000 0.641 17 R N 0.717 121.110 120.500 -0.179 0.000 2.843 17 R HA 0.551 4.834 4.340 -0.094 0.000 0.232 17 R C 1.709 177.635 176.300 -0.623 0.000 1.305 17 R CA -0.784 55.148 56.100 -0.280 0.000 1.096 17 R CB 0.219 30.441 30.300 -0.130 0.000 1.455 17 R HN 0.630 nan 8.270 nan 0.000 0.520 18 K N 0.850 120.807 120.400 -0.740 0.000 2.211 18 K HA -0.122 4.142 4.320 -0.094 0.000 0.203 18 K C 1.811 178.206 176.600 -0.342 0.000 1.050 18 K CA 1.097 56.844 56.287 -0.900 0.000 0.945 18 K CB 0.253 32.285 32.500 -0.780 0.000 0.732 18 K HN 0.350 nan 8.250 nan 0.000 0.451 19 Q N 0.571 120.251 119.800 -0.201 0.000 2.033 19 Q HA -0.110 4.173 4.340 -0.094 0.000 0.196 19 Q C 2.127 178.072 176.000 -0.091 0.000 0.970 19 Q CA 1.915 57.664 55.803 -0.089 0.000 0.828 19 Q CB 0.094 28.787 28.738 -0.075 0.000 0.895 19 Q HN 0.320 nan 8.270 nan 0.000 0.440 20 S N 0.937 116.557 115.700 -0.133 0.000 2.383 20 S HA -0.160 4.253 4.470 -0.094 0.000 0.229 20 S C 2.002 176.492 174.600 -0.184 0.000 1.030 20 S CA 0.966 59.077 58.200 -0.149 0.000 1.002 20 S CB -0.384 62.718 63.200 -0.163 0.000 0.829 20 S HN 0.195 nan 8.310 nan 0.000 0.467 21 L N 2.432 123.531 121.223 -0.206 0.000 2.005 21 L HA 0.162 4.446 4.340 -0.094 0.000 0.207 21 L C 2.792 179.693 176.870 0.051 0.000 1.072 21 L CA 1.714 56.461 54.840 -0.156 0.000 0.744 21 L CB -1.856 40.121 42.059 -0.136 0.000 0.895 21 L HN 0.431 nan 8.230 nan 0.000 0.433 22 G N -1.160 107.751 108.800 0.185 0.000 2.514 22 G HA2 -0.333 3.571 3.960 -0.094 0.000 0.217 22 G HA3 -0.333 3.571 3.960 -0.094 0.000 0.217 22 G C 1.560 176.491 174.900 0.051 0.000 1.198 22 G CA 0.902 46.129 45.100 0.211 0.000 0.780 22 G HN 0.321 nan 8.290 nan 0.000 0.565 23 E N -0.211 119.988 120.200 -0.002 0.000 2.085 23 E HA -0.092 4.201 4.350 -0.094 0.000 0.194 23 E C 2.383 178.953 176.600 -0.049 0.000 0.994 23 E CA 0.559 56.942 56.400 -0.028 0.000 0.801 23 E CB -0.489 29.185 29.700 -0.043 0.000 0.743 23 E HN 0.327 nan 8.360 nan 0.000 0.453 24 L N 0.499 121.658 121.223 -0.107 0.000 2.079 24 L HA -0.133 4.151 4.340 -0.094 0.000 0.210 24 L C 1.950 178.791 176.870 -0.048 0.000 1.081 24 L CA 1.609 56.364 54.840 -0.141 0.000 0.752 24 L CB -0.455 41.389 42.059 -0.359 0.000 0.896 24 L HN 0.199 nan 8.230 nan 0.000 0.433 25 I N -0.508 120.058 120.570 -0.008 0.000 2.361 25 I HA -0.220 3.894 4.170 -0.094 0.000 0.251 25 I C 2.399 178.537 176.117 0.036 0.000 1.133 25 I CA 1.179 62.517 61.300 0.063 0.000 1.413 25 I CB -0.967 37.074 38.000 0.069 0.000 1.073 25 I HN 0.460 nan 8.210 nan 0.000 0.424 26 G N 0.378 109.186 108.800 0.013 0.000 2.404 26 G HA2 -0.209 3.694 3.960 -0.094 0.000 0.215 26 G HA3 -0.209 3.694 3.960 -0.094 0.000 0.215 26 G C 1.621 176.531 174.900 0.018 0.000 1.174 26 G CA 1.267 46.373 45.100 0.010 0.000 0.780 26 G HN 0.293 nan 8.290 nan 0.000 0.537 27 T N 1.826 116.389 114.554 0.016 0.000 2.635 27 T HA -0.106 4.187 4.350 -0.094 0.000 0.267 27 T C 2.371 177.101 174.700 0.050 0.000 1.040 27 T CA 1.133 63.249 62.100 0.027 0.000 1.156 27 T CB -0.300 68.582 68.868 0.023 0.000 0.863 27 T HN 0.105 nan 8.240 nan 0.000 0.430 28 L N 0.865 122.137 121.223 0.080 0.000 2.056 28 L HA -0.055 4.228 4.340 -0.094 0.000 0.207 28 L C 2.254 179.169 176.870 0.075 0.000 1.078 28 L CA 1.215 56.122 54.840 0.111 0.000 0.749 28 L CB -0.790 41.380 42.059 0.186 0.000 0.901 28 L HN 0.225 nan 8.230 nan 0.000 0.433 29 N N 0.095 118.832 118.700 0.060 0.000 2.609 29 N HA -0.069 4.614 4.740 -0.094 0.000 0.190 29 N C 0.989 176.516 175.510 0.028 0.000 1.157 29 N CA 0.966 54.040 53.050 0.040 0.000 0.918 29 N CB 0.131 38.634 38.487 0.027 0.000 0.978 29 N HN 0.297 nan 8.380 nan 0.000 0.448 30 A N -1.529 121.308 122.820 0.028 0.000 2.628 30 A HA 0.645 4.909 4.320 -0.094 0.000 0.267 30 A C 0.517 178.111 177.584 0.018 0.000 1.159 30 A CA -0.230 51.819 52.037 0.019 0.000 0.972 30 A CB 0.220 19.229 19.000 0.015 0.000 1.211 30 A HN 0.160 nan 8.150 nan 0.000 0.576 31 A N 0.350 123.184 122.820 0.022 0.000 2.286 31 A HA 0.574 4.838 4.320 -0.094 0.000 0.286 31 A C 0.238 177.825 177.584 0.006 0.000 1.097 31 A CA -0.432 51.613 52.037 0.013 0.000 0.821 31 A CB 0.345 19.353 19.000 0.013 0.000 1.076 31 A HN 0.277 nan 8.150 nan 0.000 0.490 32 K N 1.584 121.984 120.400 -0.001 0.000 2.316 32 K HA 0.426 4.690 4.320 -0.094 0.000 0.289 32 K C -1.352 175.245 176.600 -0.005 0.000 1.070 32 K CA -0.160 56.127 56.287 -0.000 0.000 0.928 32 K CB 0.494 32.993 32.500 -0.002 0.000 1.039 32 K HN 0.379 nan 8.250 nan 0.000 0.480 33 V N 7.764 127.678 119.914 0.001 0.000 2.350 33 V HA 0.258 4.322 4.120 -0.094 0.000 0.276 33 V C -1.987 174.114 176.094 0.012 0.000 1.028 33 V CA -1.934 60.367 62.300 0.001 0.000 0.860 33 V CB 1.241 33.067 31.823 0.004 0.000 0.990 33 V HN 0.836 nan 8.190 nan 0.000 0.453 34 P HA 0.194 nan 4.420 nan 0.000 0.271 34 P C 0.373 177.694 177.300 0.035 0.000 1.216 34 P CA -0.283 62.828 63.100 0.019 0.000 0.776 34 P CB 1.109 32.814 31.700 0.009 0.000 0.881 35 A N 2.002 124.842 122.820 0.034 0.000 2.248 35 A HA -0.149 4.114 4.320 -0.094 0.000 0.210 35 A C 1.882 179.504 177.584 0.063 0.000 1.174 35 A CA 0.940 53.006 52.037 0.047 0.000 0.750 35 A CB -1.084 17.940 19.000 0.040 0.000 0.780 35 A HN 0.665 nan 8.150 nan 0.000 0.478 36 D N 0.079 120.512 120.400 0.055 0.000 2.116 36 D HA -0.112 4.471 4.640 -0.094 0.000 0.193 36 D C 0.134 176.522 176.300 0.147 0.000 0.998 36 D CA 1.530 55.569 54.000 0.064 0.000 0.836 36 D CB 0.152 40.957 40.800 0.009 0.000 0.951 36 D HN 0.346 nan 8.370 nan 0.000 0.449 37 T N -0.034 114.611 114.554 0.153 0.000 2.895 37 T HA 0.355 4.648 4.350 -0.094 0.000 0.283 37 T C -0.395 174.374 174.700 0.116 0.000 1.014 37 T CA -0.696 61.526 62.100 0.203 0.000 1.037 37 T CB 2.502 71.511 68.868 0.235 0.000 1.006 37 T HN -0.012 nan 8.240 nan 0.000 0.468 38 E N 2.084 122.341 120.200 0.095 0.000 2.182 38 E HA 0.506 4.799 4.350 -0.094 0.000 0.258 38 E C -1.048 175.427 176.600 -0.208 0.000 0.879 38 E CA -0.796 55.621 56.400 0.028 0.000 0.754 38 E CB 0.849 30.656 29.700 0.177 0.000 1.162 38 E HN 0.510 nan 8.360 nan 0.000 0.419 39 V N 1.892 121.690 119.914 -0.194 0.000 2.459 39 V HA 0.696 4.760 4.120 -0.094 0.000 0.295 39 V C -0.229 175.689 176.094 -0.295 0.000 1.029 39 V CA -0.738 61.402 62.300 -0.266 0.000 0.874 39 V CB 1.333 33.095 31.823 -0.102 0.000 0.985 39 V HN 0.361 nan 8.190 nan 0.000 0.438 40 V N 2.465 122.115 119.914 -0.440 0.000 2.823 40 V HA 0.591 4.654 4.120 -0.094 0.000 0.312 40 V C -0.367 175.566 176.094 -0.269 0.000 1.072 40 V CA -0.389 61.666 62.300 -0.409 0.000 0.937 40 V CB 2.086 33.435 31.823 -0.790 0.000 1.013 40 V HN 1.079 nan 8.190 nan 0.000 0.430 41 C N 3.002 122.150 119.300 -0.254 0.000 2.397 41 C HA 0.746 5.150 4.460 -0.094 0.000 0.325 41 C C 0.642 175.307 174.990 -0.541 0.000 1.201 41 C CA -0.796 57.987 59.018 -0.392 0.000 1.377 41 C CB 0.797 28.327 27.740 -0.350 0.000 2.038 41 C HN 1.021 nan 8.230 nan 0.000 0.457 42 A N 7.015 129.477 122.820 -0.597 0.000 2.437 42 A HA 0.544 4.807 4.320 -0.094 0.000 0.303 42 A C -2.005 175.118 177.584 -0.769 0.000 1.324 42 A CA -0.732 51.004 52.037 -0.502 0.000 0.983 42 A CB -0.258 18.558 19.000 -0.306 0.000 1.142 42 A HN 0.689 nan 8.150 nan 0.000 0.541 43 P HA 0.257 nan 4.420 nan 0.000 0.274 43 P C -2.816 174.483 177.300 -0.001 0.000 1.256 43 P CA -1.618 61.286 63.100 -0.326 0.000 0.795 43 P CB 0.036 31.681 31.700 -0.092 0.000 1.038 44 P HA 0.012 nan 4.420 nan 0.000 0.269 44 P C 0.950 178.288 177.300 0.064 0.000 1.209 44 P CA 0.328 63.505 63.100 0.128 0.000 0.776 44 P CB -0.110 31.711 31.700 0.202 0.000 0.876 45 T N 1.726 116.270 114.554 -0.017 0.000 2.849 45 T HA -0.163 4.130 4.350 -0.094 0.000 0.270 45 T C 1.837 176.477 174.700 -0.101 0.000 1.066 45 T CA 1.936 64.009 62.100 -0.045 0.000 1.130 45 T CB -0.512 68.322 68.868 -0.058 0.000 0.864 45 T HN 0.520 nan 8.240 nan 0.000 0.481 46 A N 0.655 123.335 122.820 -0.234 0.000 2.019 46 A HA -0.045 4.218 4.320 -0.094 0.000 0.219 46 A C 1.005 178.358 177.584 -0.385 0.000 1.164 46 A CA 0.996 52.799 52.037 -0.391 0.000 0.644 46 A CB -0.606 18.001 19.000 -0.655 0.000 0.805 46 A HN 0.658 nan 8.150 nan 0.000 0.449 47 Y N -1.060 119.265 120.300 0.041 0.000 2.781 47 Y HA 0.431 4.933 4.550 -0.080 0.000 0.326 47 Y C 1.100 177.088 175.900 0.147 0.000 1.019 47 Y CA -0.866 57.299 58.100 0.108 0.000 1.372 47 Y CB -0.565 37.954 38.460 0.098 0.000 1.260 47 Y HN 0.150 nan 8.280 nan 0.000 0.546 48 I N -0.058 120.613 120.570 0.167 0.000 2.252 48 I HA -0.229 3.884 4.170 -0.094 0.000 0.245 48 I C 2.164 178.367 176.117 0.142 0.000 1.102 48 I CA 1.580 62.950 61.300 0.117 0.000 1.385 48 I CB 0.052 38.085 38.000 0.054 0.000 1.064 48 I HN 0.249 nan 8.210 nan 0.000 0.414 49 D N 0.507 120.997 120.400 0.149 0.000 2.084 49 D HA -0.252 4.331 4.640 -0.094 0.000 0.196 49 D C 2.073 178.476 176.300 0.172 0.000 0.985 49 D CA 1.179 55.259 54.000 0.134 0.000 0.826 49 D CB -0.200 40.667 40.800 0.112 0.000 0.978 49 D HN 0.216 nan 8.370 nan 0.000 0.456 50 F N 1.400 121.422 119.950 0.120 0.000 2.048 50 F HA -0.361 4.107 4.527 -0.097 0.000 0.296 50 F C 2.107 177.968 175.800 0.102 0.000 1.109 50 F CA 2.741 60.817 58.000 0.127 0.000 1.214 50 F CB -0.830 38.291 39.000 0.202 0.000 0.963 50 F HN 0.029 nan 8.300 nan 0.000 0.491 51 A N -0.145 122.813 122.820 0.230 0.000 1.902 51 A HA -0.200 4.063 4.320 -0.094 0.000 0.217 51 A C 2.190 179.778 177.584 0.006 0.000 1.181 51 A CA 1.897 54.013 52.037 0.132 0.000 0.623 51 A CB -0.786 18.368 19.000 0.256 0.000 0.818 51 A HN 0.452 nan 8.150 nan 0.000 0.443 52 R N 0.029 120.548 120.500 0.032 0.000 2.092 52 R HA -0.074 4.210 4.340 -0.094 0.000 0.231 52 R C 2.195 178.479 176.300 -0.026 0.000 1.119 52 R CA 1.929 58.035 56.100 0.010 0.000 0.970 52 R CB -0.710 29.607 30.300 0.029 0.000 0.864 52 R HN 0.704 nan 8.270 nan 0.000 0.440 53 Q N 0.073 119.841 119.800 -0.054 0.000 2.002 53 Q HA -0.175 4.108 4.340 -0.094 0.000 0.204 53 Q C 1.881 177.809 176.000 -0.120 0.000 0.988 53 Q CA 1.902 57.658 55.803 -0.079 0.000 0.843 53 Q CB -0.141 28.540 28.738 -0.095 0.000 0.908 53 Q HN 0.136 nan 8.270 nan 0.000 0.420 54 K N 0.273 120.537 120.400 -0.226 0.000 2.025 54 K HA -0.065 4.198 4.320 -0.094 0.000 0.207 54 K C 0.968 177.507 176.600 -0.101 0.000 1.049 54 K CA 0.325 56.479 56.287 -0.222 0.000 0.933 54 K CB -0.655 31.592 32.500 -0.422 0.000 0.714 54 K HN 0.102 nan 8.250 nan 0.000 0.438 55 L N 2.469 123.658 121.223 -0.056 0.000 2.483 55 L HA -0.026 4.258 4.340 -0.094 0.000 0.275 55 L C 0.052 176.926 176.870 0.008 0.000 1.220 55 L CA 0.213 55.057 54.840 0.007 0.000 0.833 55 L CB 0.059 42.144 42.059 0.042 0.000 1.102 55 L HN 0.104 nan 8.230 nan 0.000 0.490 56 D N 3.465 123.880 120.400 0.025 0.000 2.424 56 D HA 0.094 4.677 4.640 -0.094 0.000 0.244 56 D C -1.615 174.701 176.300 0.027 0.000 1.134 56 D CA -0.750 53.263 54.000 0.022 0.000 0.881 56 D CB 1.079 41.896 40.800 0.028 0.000 1.191 56 D HN 0.376 nan 8.370 nan 0.000 0.445 57 P HA -0.203 nan 4.420 nan 0.000 0.220 57 P C 0.460 177.783 177.300 0.039 0.000 1.142 57 P CA 1.181 64.299 63.100 0.029 0.000 0.801 57 P CB 0.188 31.903 31.700 0.025 0.000 0.764 58 K N -1.397 119.025 120.400 0.037 0.000 2.404 58 K HA 0.184 4.447 4.320 -0.094 0.000 0.194 58 K C 0.631 177.254 176.600 0.038 0.000 1.023 58 K CA -0.043 56.268 56.287 0.040 0.000 1.094 58 K CB 0.110 32.631 32.500 0.035 0.000 0.841 58 K HN 0.266 nan 8.250 nan 0.000 0.523 59 I N 0.954 121.548 120.570 0.040 0.000 2.362 59 I HA 0.220 4.334 4.170 -0.094 0.000 0.289 59 I C -0.088 176.048 176.117 0.032 0.000 0.994 59 I CA -0.812 60.507 61.300 0.032 0.000 1.158 59 I CB 1.795 39.833 38.000 0.062 0.000 1.315 59 I HN -0.149 nan 8.210 nan 0.000 0.451 60 A N 6.209 129.042 122.820 0.022 0.000 2.401 60 A HA 0.601 4.865 4.320 -0.094 0.000 0.259 60 A C -0.157 177.443 177.584 0.027 0.000 1.103 60 A CA -0.322 51.761 52.037 0.077 0.000 0.789 60 A CB 0.465 19.568 19.000 0.172 0.000 1.035 60 A HN 0.484 nan 8.150 nan 0.000 0.491 61 V N 1.584 121.534 119.914 0.060 0.000 2.481 61 V HA 0.607 4.671 4.120 -0.094 0.000 0.286 61 V C 0.606 176.738 176.094 0.063 0.000 1.042 61 V CA 0.203 62.502 62.300 -0.002 0.000 0.928 61 V CB 1.296 33.122 31.823 0.006 0.000 0.986 61 V HN 1.168 nan 8.190 nan 0.000 0.462 62 A N 3.894 126.703 122.820 -0.019 0.000 2.371 62 A HA 0.924 5.188 4.320 -0.094 0.000 0.311 62 A C -0.141 177.431 177.584 -0.020 0.000 1.068 62 A CA -0.329 51.734 52.037 0.044 0.000 0.744 62 A CB 1.544 20.533 19.000 -0.019 0.000 1.239 62 A HN 1.195 nan 8.150 nan 0.000 0.435 63 A N 0.932 123.766 122.820 0.023 0.000 2.279 63 A HA 0.570 4.833 4.320 -0.094 0.000 0.303 63 A C 0.545 178.119 177.584 -0.018 0.000 1.108 63 A CA -0.396 51.637 52.037 -0.008 0.000 0.830 63 A CB 0.534 19.542 19.000 0.012 0.000 1.106 63 A HN 0.890 nan 8.150 nan 0.000 0.493 64 Q N -0.335 119.441 119.800 -0.040 0.000 2.389 64 Q HA 0.055 4.338 4.340 -0.094 0.000 0.204 64 Q C -0.079 175.905 176.000 -0.026 0.000 0.944 64 Q CA 0.644 56.417 55.803 -0.050 0.000 0.908 64 Q CB 0.213 28.903 28.738 -0.079 0.000 1.002 64 Q HN 0.698 nan 8.270 nan 0.000 0.493 65 N N -1.134 117.557 118.700 -0.016 0.000 3.127 65 N HA 0.293 4.976 4.740 -0.094 0.000 0.239 65 N C -1.890 173.627 175.510 0.012 0.000 1.407 65 N CA -0.630 52.418 53.050 -0.003 0.000 0.891 65 N CB 1.366 39.837 38.487 -0.027 0.000 1.447 65 N HN 0.132 nan 8.380 nan 0.000 0.507 66 C N -0.932 118.389 119.300 0.035 0.000 3.332 66 C HA 0.744 5.147 4.460 -0.094 0.000 0.329 66 C C -1.205 173.855 174.990 0.116 0.000 1.434 66 C CA -0.977 58.082 59.018 0.069 0.000 1.314 66 C CB 0.517 28.294 27.740 0.060 0.000 1.664 66 C HN 0.661 nan 8.230 nan 0.000 0.457 67 Y N 1.004 121.284 120.300 -0.033 0.000 2.534 67 Y HA 0.502 4.987 4.550 -0.108 0.000 0.329 67 Y C 1.565 177.413 175.900 -0.086 0.000 1.154 67 Y CA -0.529 57.514 58.100 -0.096 0.000 1.192 67 Y CB 1.398 39.778 38.460 -0.133 0.000 1.275 67 Y HN 0.823 nan 8.280 nan 0.000 0.491 68 K N 1.120 120.955 120.400 -0.943 0.000 2.211 68 K HA -0.038 4.225 4.320 -0.094 0.000 0.204 68 K C 0.066 176.183 176.600 -0.805 0.000 1.047 68 K CA 1.378 57.206 56.287 -0.766 0.000 0.935 68 K CB -0.356 31.613 32.500 -0.885 0.000 0.728 68 K HN 0.396 nan 8.250 nan 0.000 0.452 69 V N -2.494 117.095 119.914 -0.541 0.000 3.019 69 V HA 0.226 4.289 4.120 -0.094 0.000 0.317 69 V C 1.405 177.364 176.094 -0.224 0.000 1.094 69 V CA -0.631 61.396 62.300 -0.456 0.000 1.000 69 V CB 1.516 33.335 31.823 -0.007 0.000 1.060 69 V HN 0.169 nan 8.190 nan 0.000 0.443 70 T N -1.100 113.434 114.554 -0.034 0.000 2.770 70 T HA 0.048 4.342 4.350 -0.094 0.000 0.263 70 T C 0.694 175.475 174.700 0.135 0.000 1.039 70 T CA 1.045 63.253 62.100 0.179 0.000 1.142 70 T CB -0.438 68.531 68.868 0.169 0.000 0.868 70 T HN 0.692 nan 8.240 nan 0.000 0.435 71 N N 0.608 119.377 118.700 0.116 0.000 2.324 71 N HA 0.609 5.292 4.740 -0.094 0.000 0.285 71 N C -0.772 174.808 175.510 0.117 0.000 1.076 71 N CA -0.269 52.845 53.050 0.107 0.000 0.864 71 N CB 2.383 40.904 38.487 0.057 0.000 1.632 71 N HN 0.607 nan 8.380 nan 0.000 0.478 72 G N -0.751 108.107 108.800 0.097 0.000 2.506 72 G HA2 0.499 4.403 3.960 -0.094 0.000 0.292 72 G HA3 0.499 4.403 3.960 -0.094 0.000 0.292 72 G C -1.077 173.621 174.900 -0.337 0.000 1.425 72 G CA -0.479 44.565 45.100 -0.093 0.000 0.788 72 G HN 0.479 nan 8.290 nan 0.000 0.490 73 A N -0.035 122.421 122.820 -0.606 0.000 3.179 73 A HA 0.468 4.731 4.320 -0.094 0.000 0.268 73 A C -0.641 176.389 177.584 -0.924 0.000 2.022 73 A CA 0.420 52.063 52.037 -0.656 0.000 1.504 73 A CB -1.483 17.186 19.000 -0.552 0.000 0.897 73 A HN 0.713 nan 8.150 nan 0.000 0.600 74 F N -0.194 119.667 119.950 -0.149 0.000 2.810 74 F HA 0.219 4.686 4.527 -0.100 0.000 0.373 74 F C 0.555 176.229 175.800 -0.211 0.000 1.174 74 F CA -0.689 57.163 58.000 -0.246 0.000 1.141 74 F CB 0.650 39.336 39.000 -0.524 0.000 1.420 74 F HN 0.039 nan 8.300 nan 0.000 0.518 75 T N 1.538 116.056 114.554 -0.061 0.000 2.905 75 T HA 0.344 4.637 4.350 -0.094 0.000 0.299 75 T C 1.217 175.881 174.700 -0.060 0.000 1.024 75 T CA 1.516 63.580 62.100 -0.060 0.000 1.151 75 T CB 0.619 69.451 68.868 -0.060 0.000 0.987 75 T HN 1.077 nan 8.240 nan 0.000 0.535 76 G N 2.588 111.351 108.800 -0.061 0.000 2.268 76 G HA2 -0.200 3.703 3.960 -0.094 0.000 0.240 76 G HA3 -0.200 3.703 3.960 -0.094 0.000 0.240 76 G C 0.088 174.940 174.900 -0.080 0.000 1.010 76 G CA -0.266 44.790 45.100 -0.074 0.000 0.618 76 G HN 0.613 nan 8.290 nan 0.000 0.516 77 E N 0.249 120.402 120.200 -0.077 0.000 2.280 77 E HA 0.729 5.022 4.350 -0.094 0.000 0.264 77 E C 0.256 176.853 176.600 -0.005 0.000 1.064 77 E CA -0.600 55.764 56.400 -0.061 0.000 0.900 77 E CB 1.135 30.748 29.700 -0.145 0.000 1.123 77 E HN 0.207 nan 8.360 nan 0.000 0.418 78 I N 0.354 120.941 120.570 0.027 0.000 2.846 78 I HA 0.291 4.405 4.170 -0.094 0.000 0.307 78 I C 0.251 176.430 176.117 0.103 0.000 1.053 78 I CA -0.783 60.546 61.300 0.048 0.000 1.050 78 I CB 1.602 39.615 38.000 0.021 0.000 1.239 78 I HN 0.503 nan 8.210 nan 0.000 0.439 79 S N 3.686 119.450 115.700 0.107 0.000 2.638 79 S HA 0.633 5.046 4.470 -0.094 0.000 0.302 79 S C -2.354 172.310 174.600 0.106 0.000 1.096 79 S CA -1.342 56.945 58.200 0.145 0.000 0.953 79 S CB 2.112 65.410 63.200 0.164 0.000 1.107 79 S HN 0.324 nan 8.310 nan 0.000 0.503 80 P HA -0.066 nan 4.420 nan 0.000 0.215 80 P C 1.777 179.082 177.300 0.008 0.000 1.163 80 P CA 2.050 65.163 63.100 0.021 0.000 0.894 80 P CB -0.478 31.185 31.700 -0.061 0.000 0.791 81 G N -0.882 107.935 108.800 0.027 0.000 2.469 81 G HA2 -0.297 3.606 3.960 -0.094 0.000 0.220 81 G HA3 -0.297 3.606 3.960 -0.094 0.000 0.220 81 G C 1.443 176.355 174.900 0.020 0.000 1.136 81 G CA 1.198 46.308 45.100 0.017 0.000 0.759 81 G HN 0.238 nan 8.290 nan 0.000 0.562 82 M N 0.012 119.633 119.600 0.034 0.000 2.229 82 M HA 0.130 4.554 4.480 -0.094 0.000 0.264 82 M C 2.460 178.774 176.300 0.022 0.000 1.063 82 M CA 0.902 56.219 55.300 0.028 0.000 1.114 82 M CB -0.230 32.391 32.600 0.034 0.000 1.387 82 M HN 0.190 nan 8.290 nan 0.000 0.420 83 I N -0.192 120.391 120.570 0.021 0.000 2.252 83 I HA -0.273 3.841 4.170 -0.094 0.000 0.245 83 I C 2.394 178.517 176.117 0.010 0.000 1.102 83 I CA 1.356 62.666 61.300 0.017 0.000 1.385 83 I CB -0.648 37.362 38.000 0.017 0.000 1.064 83 I HN 0.315 nan 8.210 nan 0.000 0.414 84 K N 0.969 121.367 120.400 -0.004 0.000 2.026 84 K HA -0.251 4.013 4.320 -0.094 0.000 0.208 84 K C 1.801 178.399 176.600 -0.002 0.000 1.048 84 K CA 2.126 58.405 56.287 -0.014 0.000 0.929 84 K CB -0.153 32.329 32.500 -0.030 0.000 0.713 84 K HN 0.181 nan 8.250 nan 0.000 0.439 85 D N -0.278 120.125 120.400 0.004 0.000 2.149 85 D HA -0.166 4.418 4.640 -0.094 0.000 0.198 85 D C 1.500 177.809 176.300 0.015 0.000 0.990 85 D CA 1.108 55.113 54.000 0.009 0.000 0.839 85 D CB 0.050 40.858 40.800 0.012 0.000 0.948 85 D HN 0.211 nan 8.370 nan 0.000 0.460 86 C N -1.071 118.241 119.300 0.020 0.000 2.468 86 C HA 0.397 4.801 4.460 -0.094 0.000 0.277 86 C C 2.029 177.036 174.990 0.028 0.000 1.400 86 C CA 0.823 59.858 59.018 0.028 0.000 1.770 86 C CB -0.716 27.045 27.740 0.035 0.000 1.905 86 C HN 0.698 nan 8.230 nan 0.000 0.519 87 G N -0.776 108.037 108.800 0.022 0.000 2.205 87 G HA2 0.070 3.974 3.960 -0.094 0.000 0.180 87 G HA3 0.070 3.974 3.960 -0.094 0.000 0.180 87 G C 0.009 174.928 174.900 0.031 0.000 1.004 87 G CA 0.026 45.139 45.100 0.022 0.000 0.670 87 G HN 0.810 nan 8.290 nan 0.000 0.496 88 A N 0.956 123.797 122.820 0.036 0.000 2.320 88 A HA 0.697 4.960 4.320 -0.094 0.000 0.287 88 A C 1.309 178.925 177.584 0.052 0.000 1.181 88 A CA 0.983 53.056 52.037 0.059 0.000 0.831 88 A CB 0.432 19.464 19.000 0.053 0.000 1.102 88 A HN 1.097 nan 8.150 nan 0.000 0.513 89 T N -1.116 113.492 114.554 0.090 0.000 3.107 89 T HA 0.207 4.500 4.350 -0.094 0.000 0.249 89 T C -0.127 174.468 174.700 -0.175 0.000 1.096 89 T CA 0.141 62.221 62.100 -0.033 0.000 1.012 89 T CB -0.346 68.512 68.868 -0.016 0.000 0.977 89 T HN 0.587 nan 8.240 nan 0.000 0.527 90 W N -0.239 121.059 121.300 -0.003 0.000 3.029 90 W HA 0.731 5.327 4.660 -0.106 0.000 0.339 90 W C -1.172 175.341 176.519 -0.010 0.000 1.198 90 W CA -1.060 56.289 57.345 0.007 0.000 1.148 90 W CB 1.727 31.210 29.460 0.038 0.000 1.451 90 W HN -0.111 nan 8.180 nan 0.000 0.564 91 V N 1.853 121.934 119.914 0.277 0.000 2.925 91 V HA 0.730 4.793 4.120 -0.094 0.000 0.311 91 V C -1.583 174.615 176.094 0.174 0.000 1.104 91 V CA -1.087 61.307 62.300 0.155 0.000 0.954 91 V CB 2.179 34.046 31.823 0.074 0.000 1.022 91 V HN 0.306 nan 8.190 nan 0.000 0.427 92 V N 7.090 127.069 119.914 0.107 0.000 2.383 92 V HA 0.546 4.609 4.120 -0.094 0.000 0.275 92 V C -0.068 176.075 176.094 0.081 0.000 1.036 92 V CA -0.277 62.084 62.300 0.101 0.000 0.889 92 V CB 0.921 32.782 31.823 0.064 0.000 0.985 92 V HN 0.694 nan 8.190 nan 0.000 0.459 93 L N 2.986 124.255 121.223 0.077 0.000 2.333 93 L HA 0.791 5.074 4.340 -0.094 0.000 0.263 93 L C 1.177 178.071 176.870 0.041 0.000 1.014 93 L CA -0.449 54.419 54.840 0.047 0.000 0.820 93 L CB 1.904 43.973 42.059 0.017 0.000 1.352 93 L HN 0.793 nan 8.230 nan 0.000 0.421 94 G N -0.028 108.786 108.800 0.023 0.000 2.203 94 G HA2 -0.282 3.621 3.960 -0.094 0.000 0.263 94 G HA3 -0.282 3.621 3.960 -0.094 0.000 0.263 94 G C 0.246 175.145 174.900 -0.001 0.000 1.012 94 G CA 0.282 45.380 45.100 -0.003 0.000 0.749 94 G HN 0.763 nan 8.290 nan 0.000 0.512 95 H N 1.261 120.318 119.070 -0.022 0.000 2.764 95 H HA 0.318 4.824 4.556 -0.082 0.000 0.341 95 H C 2.057 177.368 175.328 -0.027 0.000 1.072 95 H CA 0.701 56.736 56.048 -0.022 0.000 1.444 95 H CB 0.895 30.653 29.762 -0.007 0.000 1.458 95 H HN 0.307 nan 8.280 nan 0.000 0.572 96 S N 3.349 118.963 115.700 -0.143 0.000 2.421 96 S HA -0.304 4.109 4.470 -0.094 0.000 0.239 96 S C 1.613 176.272 174.600 0.098 0.000 1.054 96 S CA 1.932 60.115 58.200 -0.028 0.000 1.035 96 S CB -0.179 62.983 63.200 -0.063 0.000 0.840 96 S HN 0.759 nan 8.310 nan 0.000 0.475 97 E N 0.683 121.043 120.200 0.266 0.000 2.106 97 E HA -0.022 4.271 4.350 -0.094 0.000 0.192 97 E C 2.417 179.192 176.600 0.291 0.000 0.984 97 E CA 0.706 57.240 56.400 0.223 0.000 0.806 97 E CB -0.028 29.830 29.700 0.262 0.000 0.750 97 E HN 0.252 nan 8.360 nan 0.000 0.458 98 R N 0.605 121.274 120.500 0.283 0.000 2.080 98 R HA -0.061 4.223 4.340 -0.094 0.000 0.236 98 R C 2.169 178.548 176.300 0.131 0.000 1.137 98 R CA 1.489 57.740 56.100 0.251 0.000 0.943 98 R CB -0.503 29.866 30.300 0.115 0.000 0.846 98 R HN 0.091 nan 8.270 nan 0.000 0.431 99 R N -1.275 119.194 120.500 -0.051 0.000 2.062 99 R HA -0.071 4.212 4.340 -0.094 0.000 0.231 99 R C 1.793 177.898 176.300 -0.325 0.000 1.136 99 R CA 1.869 57.800 56.100 -0.280 0.000 0.948 99 R CB -0.277 29.655 30.300 -0.613 0.000 0.845 99 R HN 0.494 nan 8.270 nan 0.000 0.430 100 H N -1.624 117.468 119.070 0.038 0.000 2.705 100 H HA 0.155 4.657 4.556 -0.089 0.000 0.269 100 H C 1.299 176.590 175.328 -0.062 0.000 0.998 100 H CA -0.132 55.913 56.048 -0.004 0.000 1.193 100 H CB 0.968 30.725 29.762 -0.009 0.000 1.485 100 H HN -0.061 nan 8.280 nan 0.000 0.521 101 V N -0.738 119.137 119.914 -0.064 0.000 3.212 101 V HA -0.003 4.061 4.120 -0.094 0.000 0.244 101 V C 0.433 176.260 176.094 -0.444 0.000 1.151 101 V CA 0.967 63.054 62.300 -0.354 0.000 1.119 101 V CB 0.162 31.594 31.823 -0.650 0.000 0.838 101 V HN 0.270 nan 8.190 nan 0.000 0.470 102 F N 0.436 120.397 119.950 0.019 0.000 2.688 102 F HA 0.555 5.076 4.527 -0.011 0.000 0.310 102 F C 1.750 177.552 175.800 0.004 0.000 1.098 102 F CA 0.327 58.333 58.000 0.010 0.000 1.228 102 F CB 0.287 39.290 39.000 0.005 0.000 1.042 102 F HN 0.189 nan 8.300 nan 0.000 0.557 103 G N 0.587 109.458 108.800 0.119 0.000 2.155 103 G HA2 -0.296 3.607 3.960 -0.094 0.000 0.257 103 G HA3 -0.296 3.607 3.960 -0.094 0.000 0.257 103 G C 0.099 175.028 174.900 0.047 0.000 0.983 103 G CA -0.135 45.008 45.100 0.072 0.000 0.676 103 G HN 0.405 nan 8.290 nan 0.000 0.528 104 E N 1.455 121.679 120.200 0.040 0.000 2.498 104 E HA 0.297 4.591 4.350 -0.094 0.000 0.252 104 E C 1.094 177.681 176.600 -0.021 0.000 1.025 104 E CA 0.661 57.068 56.400 0.012 0.000 0.938 104 E CB 0.543 30.245 29.700 0.004 0.000 0.947 104 E HN 0.647 nan 8.360 nan 0.000 0.478 105 S N 2.709 118.404 115.700 -0.007 0.000 2.603 105 S HA 0.054 4.467 4.470 -0.094 0.000 0.268 105 S C 0.772 175.360 174.600 -0.020 0.000 1.317 105 S CA -0.786 57.409 58.200 -0.009 0.000 1.012 105 S CB 1.245 64.446 63.200 0.002 0.000 0.926 105 S HN 0.412 nan 8.310 nan 0.000 0.539 106 D N 0.766 121.158 120.400 -0.014 0.000 2.149 106 D HA -0.163 4.420 4.640 -0.094 0.000 0.198 106 D C 1.568 177.855 176.300 -0.021 0.000 0.990 106 D CA 1.377 55.367 54.000 -0.016 0.000 0.839 106 D CB -0.087 40.711 40.800 -0.003 0.000 0.948 106 D HN 0.816 nan 8.370 nan 0.000 0.460 107 E N 0.545 120.734 120.200 -0.019 0.000 2.150 107 E HA -0.086 4.207 4.350 -0.094 0.000 0.193 107 E C 2.379 178.948 176.600 -0.053 0.000 0.985 107 E CA 0.100 56.483 56.400 -0.028 0.000 0.814 107 E CB 0.065 29.754 29.700 -0.019 0.000 0.752 107 E HN 0.236 nan 8.360 nan 0.000 0.466 108 L N 0.557 121.747 121.223 -0.054 0.000 2.027 108 L HA -0.171 4.112 4.340 -0.094 0.000 0.206 108 L C 2.347 179.161 176.870 -0.092 0.000 1.074 108 L CA 0.992 55.780 54.840 -0.086 0.000 0.745 108 L CB -0.143 41.880 42.059 -0.059 0.000 0.898 108 L HN 0.207 nan 8.230 nan 0.000 0.433 109 I N -0.626 119.907 120.570 -0.061 0.000 2.567 109 I HA -0.188 3.925 4.170 -0.094 0.000 0.257 109 I C 2.410 178.491 176.117 -0.060 0.000 1.184 109 I CA 1.034 62.301 61.300 -0.055 0.000 1.451 109 I CB -0.572 37.405 38.000 -0.039 0.000 1.089 109 I HN 0.274 nan 8.210 nan 0.000 0.441 110 G N -0.043 108.722 108.800 -0.058 0.000 2.434 110 G HA2 -0.221 3.682 3.960 -0.094 0.000 0.214 110 G HA3 -0.221 3.682 3.960 -0.094 0.000 0.214 110 G C 1.526 176.382 174.900 -0.074 0.000 1.202 110 G CA 0.267 45.334 45.100 -0.055 0.000 0.788 110 G HN 0.346 nan 8.290 nan 0.000 0.539 111 Q N 0.115 119.859 119.800 -0.093 0.000 2.197 111 Q HA -0.113 4.171 4.340 -0.094 0.000 0.207 111 Q C 2.568 178.488 176.000 -0.133 0.000 0.984 111 Q CA 1.333 57.061 55.803 -0.125 0.000 0.869 111 Q CB -0.102 28.533 28.738 -0.172 0.000 0.906 111 Q HN 0.446 nan 8.270 nan 0.000 0.426 112 K N -0.225 120.093 120.400 -0.135 0.000 2.031 112 K HA -0.065 4.199 4.320 -0.094 0.000 0.205 112 K C 2.136 178.701 176.600 -0.058 0.000 1.049 112 K CA 0.969 57.194 56.287 -0.104 0.000 0.939 112 K CB -0.052 32.389 32.500 -0.099 0.000 0.717 112 K HN -0.004 nan 8.250 nan 0.000 0.438 113 V N 1.831 121.702 119.914 -0.072 0.000 2.252 113 V HA -0.324 3.739 4.120 -0.094 0.000 0.249 113 V C 2.416 178.448 176.094 -0.103 0.000 1.056 113 V CA 2.242 64.489 62.300 -0.088 0.000 1.022 113 V CB -0.735 31.026 31.823 -0.104 0.000 0.641 113 V HN 0.393 nan 8.190 nan 0.000 0.445 114 A N -1.106 121.662 122.820 -0.086 0.000 1.865 114 A HA -0.323 3.941 4.320 -0.094 0.000 0.217 114 A C 2.270 179.823 177.584 -0.052 0.000 1.191 114 A CA 2.235 54.226 52.037 -0.077 0.000 0.623 114 A CB -1.003 17.966 19.000 -0.052 0.000 0.826 114 A HN 0.746 nan 8.150 nan 0.000 0.444 115 H N -0.415 118.585 119.070 -0.117 0.000 2.389 115 H HA -0.011 4.485 4.556 -0.100 0.000 0.299 115 H C 2.281 177.552 175.328 -0.095 0.000 1.081 115 H CA 1.338 57.323 56.048 -0.105 0.000 1.345 115 H CB -0.035 29.652 29.762 -0.125 0.000 1.393 115 H HN 0.437 nan 8.280 nan 0.000 0.520 116 A N 1.197 123.920 122.820 -0.162 0.000 1.902 116 A HA -0.099 4.164 4.320 -0.094 0.000 0.217 116 A C 2.684 180.130 177.584 -0.229 0.000 1.181 116 A CA 1.035 52.954 52.037 -0.197 0.000 0.623 116 A CB -0.832 18.106 19.000 -0.103 0.000 0.818 116 A HN 0.415 nan 8.150 nan 0.000 0.443 117 L N -0.727 120.377 121.223 -0.198 0.000 2.083 117 L HA -0.180 4.103 4.340 -0.094 0.000 0.209 117 L C 3.004 179.759 176.870 -0.192 0.000 1.083 117 L CA 0.908 55.629 54.840 -0.198 0.000 0.752 117 L CB -0.401 41.542 42.059 -0.193 0.000 0.899 117 L HN 0.441 nan 8.230 nan 0.000 0.433 118 A N -0.774 121.923 122.820 -0.204 0.000 2.070 118 A HA -0.173 4.090 4.320 -0.094 0.000 0.220 118 A C 2.114 179.576 177.584 -0.203 0.000 1.159 118 A CA 1.425 53.352 52.037 -0.183 0.000 0.656 118 A CB -0.218 18.682 19.000 -0.167 0.000 0.800 118 A HN 0.369 nan 8.150 nan 0.000 0.453 119 E N -1.825 118.215 120.200 -0.266 0.000 2.415 119 E HA 0.188 4.481 4.350 -0.094 0.000 0.197 119 E C 1.070 177.568 176.600 -0.169 0.000 1.007 119 E CA 0.710 56.978 56.400 -0.221 0.000 0.890 119 E CB 0.162 29.701 29.700 -0.268 0.000 0.891 119 E HN 0.784 nan 8.360 nan 0.000 0.496 120 G N 1.748 110.439 108.800 -0.182 0.000 2.165 120 G HA2 -0.227 3.677 3.960 -0.094 0.000 0.226 120 G HA3 -0.227 3.677 3.960 -0.094 0.000 0.226 120 G C 0.016 174.793 174.900 -0.205 0.000 1.035 120 G CA 0.120 45.115 45.100 -0.175 0.000 0.744 120 G HN 0.109 nan 8.290 nan 0.000 0.501 121 L N 0.222 121.312 121.223 -0.222 0.000 2.325 121 L HA 0.759 5.042 4.340 -0.094 0.000 0.278 121 L C 1.194 177.845 176.870 -0.365 0.000 1.023 121 L CA -0.726 53.956 54.840 -0.264 0.000 0.811 121 L CB 1.549 43.508 42.059 -0.167 0.000 1.249 121 L HN 0.191 nan 8.230 nan 0.000 0.431 122 G N 1.205 109.602 108.800 -0.671 0.000 2.432 122 G HA2 0.446 4.350 3.960 -0.094 0.000 0.257 122 G HA3 0.446 4.350 3.960 -0.094 0.000 0.257 122 G C -0.229 174.525 174.900 -0.243 0.000 1.238 122 G CA -0.309 44.265 45.100 -0.878 0.000 0.838 122 G HN 0.533 nan 8.290 nan 0.000 0.547 123 V N 0.686 120.590 119.914 -0.016 0.000 2.732 123 V HA 0.753 4.816 4.120 -0.094 0.000 0.310 123 V C -0.130 176.155 176.094 0.319 0.000 1.053 123 V CA -1.231 61.164 62.300 0.158 0.000 0.957 123 V CB 1.851 33.679 31.823 0.007 0.000 1.018 123 V HN 0.567 nan 8.190 nan 0.000 0.452 124 I N 3.890 124.618 120.570 0.263 0.000 2.460 124 I HA 0.624 4.738 4.170 -0.094 0.000 0.277 124 I C 0.501 176.677 176.117 0.098 0.000 1.057 124 I CA -0.419 60.985 61.300 0.173 0.000 1.179 124 I CB 1.199 39.300 38.000 0.168 0.000 1.329 124 I HN 0.914 nan 8.210 nan 0.000 0.478 125 A N 5.425 128.279 122.820 0.057 0.000 2.328 125 A HA 0.549 4.812 4.320 -0.094 0.000 0.284 125 A C -0.275 177.321 177.584 0.020 0.000 1.160 125 A CA -0.267 51.786 52.037 0.027 0.000 0.818 125 A CB 0.347 19.349 19.000 0.002 0.000 1.087 125 A HN 0.730 nan 8.150 nan 0.000 0.504 126 C N 2.971 122.270 119.300 -0.002 0.000 2.358 126 C HA 0.765 5.168 4.460 -0.094 0.000 0.342 126 C C 0.254 175.220 174.990 -0.040 0.000 1.234 126 C CA -0.378 58.614 59.018 -0.044 0.000 1.969 126 C CB -0.480 27.193 27.740 -0.112 0.000 2.346 126 C HN 0.737 nan 8.230 nan 0.000 0.525 127 I N 0.472 121.027 120.570 -0.025 0.000 2.994 127 I HA 0.986 5.100 4.170 -0.094 0.000 0.306 127 I C -0.261 175.870 176.117 0.023 0.000 1.195 127 I CA -0.508 60.800 61.300 0.014 0.000 1.001 127 I CB 2.204 40.236 38.000 0.053 0.000 1.244 127 I HN 0.837 nan 8.210 nan 0.000 0.437 128 G N 2.778 111.603 108.800 0.042 0.000 2.351 128 G HA2 0.329 4.232 3.960 -0.094 0.000 0.296 128 G HA3 0.329 4.232 3.960 -0.094 0.000 0.296 128 G C -1.693 173.219 174.900 0.019 0.000 1.685 128 G CA -0.719 44.389 45.100 0.013 0.000 0.936 128 G HN 0.980 nan 8.290 nan 0.000 0.714 129 E N 1.818 122.041 120.200 0.038 0.000 2.319 129 E HA 0.509 4.802 4.350 -0.094 0.000 0.268 129 E C -0.103 176.506 176.600 0.015 0.000 1.050 129 E CA -0.402 56.031 56.400 0.053 0.000 0.878 129 E CB 1.410 31.184 29.700 0.123 0.000 1.066 129 E HN 0.532 nan 8.360 nan 0.000 0.406 130 K N 1.025 121.448 120.400 0.038 0.000 2.362 130 K HA 0.174 4.438 4.320 -0.094 0.000 0.245 130 K C 1.044 177.794 176.600 0.251 0.000 1.040 130 K CA -0.856 55.476 56.287 0.074 0.000 0.961 130 K CB 0.394 32.857 32.500 -0.062 0.000 1.252 130 K HN 0.255 nan 8.250 nan 0.000 0.503 131 L N 1.883 123.252 121.223 0.244 0.000 2.109 131 L HA -0.146 4.138 4.340 -0.094 0.000 0.207 131 L C 1.651 178.560 176.870 0.064 0.000 1.086 131 L CA 2.014 56.952 54.840 0.163 0.000 0.760 131 L CB -0.975 41.126 42.059 0.071 0.000 0.910 131 L HN 0.795 nan 8.230 nan 0.000 0.437 132 D N -1.891 118.531 120.400 0.038 0.000 2.354 132 D HA -0.215 4.369 4.640 -0.094 0.000 0.216 132 D C 1.413 177.727 176.300 0.024 0.000 0.970 132 D CA 1.404 55.413 54.000 0.015 0.000 0.905 132 D CB -0.084 40.716 40.800 -0.001 0.000 0.903 132 D HN 0.573 nan 8.370 nan 0.000 0.508 133 E N -0.516 119.715 120.200 0.052 0.000 2.206 133 E HA 0.020 4.313 4.350 -0.094 0.000 0.195 133 E C 1.990 178.631 176.600 0.069 0.000 0.935 133 E CA -0.038 56.393 56.400 0.052 0.000 0.875 133 E CB -0.061 29.674 29.700 0.057 0.000 0.841 133 E HN 0.071 nan 8.360 nan 0.000 0.477 134 R N 2.058 122.632 120.500 0.123 0.000 2.120 134 R HA -0.154 4.130 4.340 -0.094 0.000 0.234 134 R C 1.837 178.157 176.300 0.033 0.000 1.123 134 R CA 1.484 57.658 56.100 0.125 0.000 0.975 134 R CB -0.142 30.285 30.300 0.213 0.000 0.866 134 R HN -0.012 nan 8.270 nan 0.000 0.446 135 E N 0.053 120.258 120.200 0.009 0.000 2.017 135 E HA -0.011 4.282 4.350 -0.094 0.000 0.193 135 E C 1.683 178.280 176.600 -0.005 0.000 0.997 135 E CA 1.887 58.277 56.400 -0.017 0.000 0.804 135 E CB -0.446 29.242 29.700 -0.020 0.000 0.757 135 E HN 0.428 nan 8.360 nan 0.000 0.448 136 A N -0.514 122.309 122.820 0.005 0.000 2.248 136 A HA 0.144 4.408 4.320 -0.094 0.000 0.210 136 A C 1.747 179.334 177.584 0.005 0.000 1.174 136 A CA 1.217 53.257 52.037 0.004 0.000 0.750 136 A CB -0.969 18.035 19.000 0.007 0.000 0.780 136 A HN 0.412 nan 8.150 nan 0.000 0.478 137 G N -0.176 108.630 108.800 0.010 0.000 2.168 137 G HA2 -0.323 3.581 3.960 -0.094 0.000 0.257 137 G HA3 -0.323 3.581 3.960 -0.094 0.000 0.257 137 G C 0.574 175.473 174.900 -0.003 0.000 0.997 137 G CA 0.614 45.718 45.100 0.007 0.000 0.708 137 G HN 1.426 nan 8.290 nan 0.000 0.520 138 I N -2.360 118.211 120.570 0.001 0.000 3.838 138 I HA 0.370 4.483 4.170 -0.094 0.000 0.320 138 I C 1.669 177.768 176.117 -0.030 0.000 1.429 138 I CA 0.352 61.644 61.300 -0.014 0.000 1.223 138 I CB -0.288 37.712 38.000 -0.001 0.000 1.147 138 I HN -0.074 nan 8.210 nan 0.000 0.410 139 T N 0.802 115.339 114.554 -0.027 0.000 2.652 139 T HA -0.206 4.087 4.350 -0.094 0.000 0.267 139 T C 1.609 176.211 174.700 -0.164 0.000 1.039 139 T CA 2.258 64.338 62.100 -0.033 0.000 1.153 139 T CB -0.110 68.766 68.868 0.012 0.000 0.863 139 T HN 0.523 nan 8.240 nan 0.000 0.428 140 E N 1.045 121.091 120.200 -0.257 0.000 2.068 140 E HA -0.205 4.089 4.350 -0.094 0.000 0.207 140 E C 2.141 178.454 176.600 -0.479 0.000 1.032 140 E CA 1.678 57.758 56.400 -0.534 0.000 0.839 140 E CB -0.153 29.325 29.700 -0.370 0.000 0.758 140 E HN 0.424 nan 8.360 nan 0.000 0.457 141 K N -0.064 120.231 120.400 -0.175 0.000 1.969 141 K HA -0.166 4.098 4.320 -0.094 0.000 0.216 141 K C 2.143 178.710 176.600 -0.055 0.000 1.048 141 K CA 2.119 58.380 56.287 -0.043 0.000 0.948 141 K CB -0.413 32.087 32.500 -0.000 0.000 0.726 141 K HN 0.234 nan 8.250 nan 0.000 0.442 142 V N -0.881 119.004 119.914 -0.047 0.000 2.913 142 V HA -0.090 3.974 4.120 -0.094 0.000 0.260 142 V C 1.982 178.062 176.094 -0.024 0.000 1.098 142 V CA 1.273 63.563 62.300 -0.016 0.000 1.121 142 V CB 0.060 31.889 31.823 0.010 0.000 0.714 142 V HN 0.168 nan 8.190 nan 0.000 0.487 143 V N -0.601 119.266 119.914 -0.078 0.000 2.379 143 V HA -0.010 4.054 4.120 -0.094 0.000 0.243 143 V C 2.376 178.441 176.094 -0.048 0.000 1.035 143 V CA 1.796 64.060 62.300 -0.061 0.000 1.035 143 V CB -0.509 31.237 31.823 -0.127 0.000 0.673 143 V HN 0.481 nan 8.190 nan 0.000 0.457 144 F N 0.781 120.567 119.950 -0.274 0.000 2.234 144 F HA -0.072 4.398 4.527 -0.096 0.000 0.299 144 F C 2.449 177.987 175.800 -0.437 0.000 1.087 144 F CA 0.885 58.571 58.000 -0.523 0.000 1.340 144 F CB -0.889 37.861 39.000 -0.416 0.000 1.031 144 F HN 0.301 nan 8.300 nan 0.000 0.500 145 E N -0.087 120.101 120.200 -0.021 0.000 2.031 145 E HA -0.231 4.063 4.350 -0.094 0.000 0.193 145 E C 2.169 178.735 176.600 -0.055 0.000 0.994 145 E CA 1.215 57.606 56.400 -0.016 0.000 0.800 145 E CB -0.272 29.438 29.700 0.017 0.000 0.752 145 E HN 0.494 nan 8.360 nan 0.000 0.447 146 Q N -0.064 119.707 119.800 -0.048 0.000 2.045 146 Q HA -0.169 4.114 4.340 -0.094 0.000 0.206 146 Q C 2.252 178.201 176.000 -0.085 0.000 0.991 146 Q CA 2.209 57.985 55.803 -0.044 0.000 0.851 146 Q CB -0.273 28.454 28.738 -0.018 0.000 0.911 146 Q HN 0.285 nan 8.270 nan 0.000 0.418 147 T N 0.944 115.385 114.554 -0.189 0.000 2.962 147 T HA -0.092 4.201 4.350 -0.094 0.000 0.270 147 T C 1.611 176.147 174.700 -0.275 0.000 1.088 147 T CA 0.663 62.610 62.100 -0.254 0.000 1.127 147 T CB 0.013 68.602 68.868 -0.466 0.000 0.883 147 T HN 0.128 nan 8.240 nan 0.000 0.493 148 K N 1.012 121.236 120.400 -0.293 0.000 2.002 148 K HA -0.063 4.201 4.320 -0.094 0.000 0.209 148 K C 2.345 179.030 176.600 0.141 0.000 1.048 148 K CA 1.043 57.380 56.287 0.085 0.000 0.930 148 K CB -0.686 31.899 32.500 0.142 0.000 0.714 148 K HN 0.236 nan 8.250 nan 0.000 0.438 149 V N 1.617 121.564 119.914 0.054 0.000 2.255 149 V HA -0.286 3.777 4.120 -0.094 0.000 0.247 149 V C 2.434 178.551 176.094 0.039 0.000 1.051 149 V CA 1.732 64.058 62.300 0.044 0.000 1.018 149 V CB -0.411 31.421 31.823 0.015 0.000 0.641 149 V HN 0.186 nan 8.190 nan 0.000 0.445 150 I N 0.674 121.261 120.570 0.030 0.000 2.076 150 I HA -0.282 3.832 4.170 -0.094 0.000 0.237 150 I C 2.649 178.791 176.117 0.043 0.000 1.059 150 I CA 2.068 63.375 61.300 0.012 0.000 1.317 150 I CB -0.878 37.133 38.000 0.019 0.000 1.037 150 I HN 0.228 nan 8.210 nan 0.000 0.398 151 A N 0.090 123.038 122.820 0.215 0.000 1.927 151 A HA -0.297 3.966 4.320 -0.094 0.000 0.220 151 A C 1.967 179.716 177.584 0.274 0.000 1.185 151 A CA 2.374 54.669 52.037 0.430 0.000 0.639 151 A CB -0.945 18.488 19.000 0.722 0.000 0.820 151 A HN 0.474 nan 8.150 nan 0.000 0.451 152 D N -0.014 120.501 120.400 0.191 0.000 2.221 152 D HA -0.104 4.480 4.640 -0.094 0.000 0.204 152 D C 1.203 177.530 176.300 0.045 0.000 0.982 152 D CA 1.061 55.131 54.000 0.118 0.000 0.857 152 D CB -0.363 40.493 40.800 0.093 0.000 0.934 152 D HN 0.579 nan 8.370 nan 0.000 0.475 153 N N 0.033 118.732 118.700 -0.002 0.000 2.236 153 N HA 0.033 4.716 4.740 -0.094 0.000 0.196 153 N C -0.250 175.183 175.510 -0.129 0.000 1.114 153 N CA -0.002 53.016 53.050 -0.054 0.000 0.859 153 N CB 1.835 40.285 38.487 -0.061 0.000 0.982 153 N HN -0.012 nan 8.380 nan 0.000 0.493 154 V N 1.665 121.461 119.914 -0.197 0.000 2.509 154 V HA 0.191 4.255 4.120 -0.094 0.000 0.284 154 V C 0.992 176.939 176.094 -0.245 0.000 1.047 154 V CA -0.159 61.883 62.300 -0.431 0.000 0.952 154 V CB 2.085 33.221 31.823 -1.145 0.000 0.988 154 V HN 0.003 nan 8.190 nan 0.000 0.469 155 K N 1.805 122.057 120.400 -0.247 0.000 2.424 155 K HA 0.229 4.493 4.320 -0.094 0.000 0.198 155 K C -0.114 176.431 176.600 -0.091 0.000 1.190 155 K CA 0.272 56.494 56.287 -0.107 0.000 0.935 155 K CB 0.662 33.110 32.500 -0.086 0.000 1.087 155 K HN 0.759 nan 8.250 nan 0.000 0.524 156 D N -0.833 119.460 120.400 -0.178 0.000 2.336 156 D HA 0.126 4.710 4.640 -0.094 0.000 0.248 156 D C -0.005 176.220 176.300 -0.125 0.000 1.326 156 D CA -0.458 53.498 54.000 -0.073 0.000 0.973 156 D CB 0.109 40.878 40.800 -0.052 0.000 1.255 156 D HN -0.137 nan 8.370 nan 0.000 0.558 157 W N 2.399 123.681 121.300 -0.030 0.000 2.389 157 W HA -0.188 4.418 4.660 -0.090 0.000 0.267 157 W C 2.455 178.955 176.519 -0.031 0.000 1.219 157 W CA 1.209 58.538 57.345 -0.025 0.000 1.189 157 W CB -0.237 29.212 29.460 -0.018 0.000 1.129 157 W HN 0.496 nan 8.180 nan 0.000 0.581 158 S N 0.045 115.810 115.700 0.108 0.000 2.374 158 S HA -0.238 4.176 4.470 -0.094 0.000 0.227 158 S C 1.727 176.330 174.600 0.005 0.000 1.037 158 S CA 1.184 59.419 58.200 0.058 0.000 1.024 158 S CB -0.443 62.769 63.200 0.020 0.000 0.861 158 S HN 0.200 nan 8.310 nan 0.000 0.456 159 K N 1.218 121.573 120.400 -0.075 0.000 2.459 159 K HA 0.274 4.537 4.320 -0.094 0.000 0.193 159 K C 0.626 177.131 176.600 -0.158 0.000 1.030 159 K CA 0.183 56.362 56.287 -0.180 0.000 1.026 159 K CB 0.116 32.472 32.500 -0.241 0.000 0.809 159 K HN 0.479 nan 8.250 nan 0.000 0.504 160 V N -0.060 119.812 119.914 -0.070 0.000 2.732 160 V HA 0.471 4.535 4.120 -0.094 0.000 0.310 160 V C -0.593 175.550 176.094 0.083 0.000 1.053 160 V CA -0.657 61.629 62.300 -0.023 0.000 0.957 160 V CB 2.088 33.783 31.823 -0.212 0.000 1.018 160 V HN -0.204 nan 8.190 nan 0.000 0.452 161 V N 6.116 126.081 119.914 0.085 0.000 2.680 161 V HA 0.557 4.621 4.120 -0.094 0.000 0.309 161 V C -0.365 175.735 176.094 0.009 0.000 1.052 161 V CA -0.621 61.648 62.300 -0.051 0.000 0.908 161 V CB 1.744 33.365 31.823 -0.336 0.000 1.001 161 V HN 0.862 nan 8.190 nan 0.000 0.431 162 L N 3.336 124.563 121.223 0.007 0.000 2.329 162 L HA 0.877 5.161 4.340 -0.094 0.000 0.279 162 L C 0.050 176.920 176.870 -0.000 0.000 1.014 162 L CA -0.459 54.403 54.840 0.037 0.000 0.814 162 L CB 1.870 43.970 42.059 0.069 0.000 1.257 162 L HN 0.757 nan 8.230 nan 0.000 0.424 163 A N 2.549 125.380 122.820 0.018 0.000 2.340 163 A HA 0.441 4.705 4.320 -0.094 0.000 0.297 163 A C -1.407 176.207 177.584 0.050 0.000 1.195 163 A CA -0.428 51.623 52.037 0.023 0.000 0.769 163 A CB 0.558 19.555 19.000 -0.005 0.000 1.163 163 A HN 0.549 nan 8.150 nan 0.000 0.472 164 Y N 2.188 122.461 120.300 -0.044 0.000 2.436 164 Y HA 0.383 4.878 4.550 -0.093 0.000 0.336 164 Y C -0.060 175.811 175.900 -0.047 0.000 1.049 164 Y CA -0.207 57.894 58.100 0.002 0.000 1.294 164 Y CB 0.562 39.110 38.460 0.147 0.000 1.179 164 Y HN 0.660 nan 8.280 nan 0.000 0.520 165 E N 9.133 128.961 120.200 -0.621 0.000 2.255 165 E HA 0.224 4.518 4.350 -0.094 0.000 0.245 165 E C -2.697 173.351 176.600 -0.919 0.000 0.909 165 E CA -2.297 53.654 56.400 -0.748 0.000 0.747 165 E CB 0.975 30.378 29.700 -0.495 0.000 1.215 165 E HN 0.468 nan 8.360 nan 0.000 0.424 166 P HA -0.030 nan 4.420 nan 0.000 0.269 166 P C 1.194 177.898 177.300 -0.993 0.000 1.252 166 P CA 0.045 62.474 63.100 -1.117 0.000 0.780 166 P CB 1.176 31.983 31.700 -1.489 0.000 0.829 167 V N 4.852 124.420 119.914 -0.578 0.000 2.313 167 V HA -0.257 3.807 4.120 -0.094 0.000 0.253 167 V C 2.305 178.286 176.094 -0.190 0.000 1.070 167 V CA 2.368 64.490 62.300 -0.297 0.000 1.057 167 V CB -1.429 30.325 31.823 -0.115 0.000 0.653 167 V HN 0.666 nan 8.190 nan 0.000 0.450 168 W N 0.545 121.829 121.300 -0.026 0.000 2.341 168 W HA -0.127 4.479 4.660 -0.090 0.000 0.283 168 W C 2.095 178.615 176.519 0.002 0.000 1.215 168 W CA 1.010 58.350 57.345 -0.008 0.000 1.211 168 W CB -1.129 28.332 29.460 0.002 0.000 1.131 168 W HN 0.358 nan 8.180 nan 0.000 0.552 169 A N 0.880 123.702 122.820 0.003 0.000 2.238 169 A HA 0.206 4.470 4.320 -0.094 0.000 0.208 169 A C 0.863 178.429 177.584 -0.030 0.000 1.177 169 A CA -0.002 52.055 52.037 0.034 0.000 0.804 169 A CB -0.706 18.240 19.000 -0.089 0.000 0.823 169 A HN 0.217 nan 8.150 nan 0.000 0.482 170 I N -0.051 120.487 120.570 -0.054 0.000 2.416 170 I HA 0.369 4.482 4.170 -0.094 0.000 0.288 170 I C 1.503 177.635 176.117 0.026 0.000 1.051 170 I CA 0.864 62.149 61.300 -0.026 0.000 1.375 170 I CB 0.817 38.804 38.000 -0.021 0.000 1.407 170 I HN 0.397 nan 8.210 nan 0.000 0.516 171 G N 3.839 112.658 108.800 0.031 0.000 2.179 171 G HA2 -0.230 3.674 3.960 -0.094 0.000 0.260 171 G HA3 -0.230 3.674 3.960 -0.094 0.000 0.260 171 G C 0.261 175.189 174.900 0.046 0.000 0.977 171 G CA 0.230 45.352 45.100 0.037 0.000 0.641 171 G HN 0.580 nan 8.290 nan 0.000 0.533 172 T N -1.151 113.441 114.554 0.064 0.000 2.896 172 T HA 0.580 4.874 4.350 -0.094 0.000 0.297 172 T C 1.287 176.036 174.700 0.080 0.000 1.108 172 T CA 0.247 62.388 62.100 0.068 0.000 1.004 172 T CB 1.661 70.576 68.868 0.079 0.000 1.159 172 T HN 0.914 nan 8.240 nan 0.000 0.499 173 G N 0.663 109.505 108.800 0.070 0.000 2.653 173 G HA2 -0.085 3.819 3.960 -0.094 0.000 0.212 173 G HA3 -0.085 3.819 3.960 -0.094 0.000 0.212 173 G C 0.490 175.456 174.900 0.111 0.000 1.138 173 G CA 0.332 45.480 45.100 0.079 0.000 0.782 173 G HN 0.528 nan 8.290 nan 0.000 0.535 174 K N 2.223 122.702 120.400 0.132 0.000 2.165 174 K HA 0.187 4.451 4.320 -0.094 0.000 0.270 174 K C 0.506 177.289 176.600 0.304 0.000 1.091 174 K CA 0.073 56.474 56.287 0.189 0.000 1.019 174 K CB -0.047 32.565 32.500 0.186 0.000 1.101 174 K HN 0.307 nan 8.250 nan 0.000 0.397 175 T N -0.979 113.749 114.554 0.290 0.000 2.952 175 T HA 0.600 4.894 4.350 -0.094 0.000 0.286 175 T C 0.053 175.045 174.700 0.488 0.000 1.024 175 T CA -1.256 61.056 62.100 0.353 0.000 1.029 175 T CB 1.738 70.752 68.868 0.243 0.000 1.094 175 T HN 0.321 nan 8.240 nan 0.000 0.515 176 A N 2.498 125.615 122.820 0.495 0.000 2.404 176 A HA 0.530 4.794 4.320 -0.094 0.000 0.273 176 A C 1.053 178.732 177.584 0.159 0.000 1.144 176 A CA -0.553 51.748 52.037 0.440 0.000 0.806 176 A CB -0.837 18.328 19.000 0.274 0.000 1.080 176 A HN 1.099 nan 8.150 nan 0.000 0.509 177 T N 1.641 116.273 114.554 0.131 0.000 2.898 177 T HA 0.286 4.579 4.350 -0.094 0.000 0.301 177 T C -1.755 172.942 174.700 -0.005 0.000 1.049 177 T CA -1.118 61.013 62.100 0.051 0.000 1.095 177 T CB 0.508 69.406 68.868 0.051 0.000 0.976 177 T HN 0.335 nan 8.240 nan 0.000 0.539 178 P HA -0.184 nan 4.420 nan 0.000 0.218 178 P C 1.657 178.927 177.300 -0.049 0.000 1.152 178 P CA 1.473 64.541 63.100 -0.053 0.000 0.857 178 P CB 0.007 31.697 31.700 -0.017 0.000 0.787 179 Q N -1.179 118.611 119.800 -0.015 0.000 2.123 179 Q HA -0.162 4.122 4.340 -0.094 0.000 0.199 179 Q C 2.333 178.335 176.000 0.003 0.000 0.966 179 Q CA 1.016 56.816 55.803 -0.006 0.000 0.845 179 Q CB -0.456 28.287 28.738 0.007 0.000 0.907 179 Q HN 0.430 nan 8.270 nan 0.000 0.439 180 Q N 0.462 120.281 119.800 0.031 0.000 2.061 180 Q HA -0.202 4.081 4.340 -0.094 0.000 0.204 180 Q C 2.209 178.256 176.000 0.078 0.000 0.984 180 Q CA 1.406 57.266 55.803 0.095 0.000 0.846 180 Q CB -0.247 28.604 28.738 0.187 0.000 0.902 180 Q HN 0.405 nan 8.270 nan 0.000 0.421 181 A N 0.876 123.677 122.820 -0.033 0.000 1.859 181 A HA -0.308 3.955 4.320 -0.094 0.000 0.217 181 A C 1.999 179.471 177.584 -0.187 0.000 1.198 181 A CA 2.040 53.964 52.037 -0.188 0.000 0.629 181 A CB -0.792 17.907 19.000 -0.501 0.000 0.830 181 A HN 0.338 nan 8.150 nan 0.000 0.446 182 Q N -0.048 119.664 119.800 -0.146 0.000 2.297 182 Q HA -0.122 4.161 4.340 -0.094 0.000 0.204 182 Q C 1.822 177.821 176.000 -0.002 0.000 0.962 182 Q CA 1.855 57.616 55.803 -0.069 0.000 0.879 182 Q CB -0.343 28.365 28.738 -0.049 0.000 0.947 182 Q HN 0.789 nan 8.270 nan 0.000 0.462 183 E N -0.606 119.593 120.200 -0.001 0.000 2.023 183 E HA -0.211 4.082 4.350 -0.094 0.000 0.196 183 E C 1.742 178.339 176.600 -0.004 0.000 1.003 183 E CA 2.369 58.774 56.400 0.007 0.000 0.809 183 E CB -0.134 29.573 29.700 0.012 0.000 0.755 183 E HN 0.353 nan 8.360 nan 0.000 0.449 184 V N -1.485 118.399 119.914 -0.050 0.000 2.453 184 V HA -0.176 3.888 4.120 -0.094 0.000 0.247 184 V C 2.283 178.317 176.094 -0.101 0.000 1.048 184 V CA 1.965 64.166 62.300 -0.165 0.000 1.049 184 V CB -1.145 30.436 31.823 -0.402 0.000 0.672 184 V HN 0.318 nan 8.190 nan 0.000 0.457 185 H N 0.438 119.402 119.070 -0.177 0.000 2.290 185 H HA -0.189 4.310 4.556 -0.095 0.000 0.298 185 H C 2.473 177.795 175.328 -0.010 0.000 1.087 185 H CA 2.208 58.215 56.048 -0.069 0.000 1.291 185 H CB 0.150 29.913 29.762 0.002 0.000 1.369 185 H HN 0.593 nan 8.280 nan 0.000 0.492 186 E N 1.376 121.655 120.200 0.132 0.000 2.033 186 E HA -0.201 4.092 4.350 -0.094 0.000 0.199 186 E C 2.049 178.711 176.600 0.104 0.000 1.011 186 E CA 1.312 57.767 56.400 0.092 0.000 0.815 186 E CB 0.065 29.806 29.700 0.068 0.000 0.755 186 E HN 0.315 nan 8.360 nan 0.000 0.451 187 K N -0.201 120.267 120.400 0.114 0.000 2.293 187 K HA -0.203 4.060 4.320 -0.094 0.000 0.204 187 K C 1.981 178.823 176.600 0.403 0.000 1.045 187 K CA 0.947 57.362 56.287 0.214 0.000 0.933 187 K CB -0.081 32.496 32.500 0.129 0.000 0.736 187 K HN 0.177 nan 8.250 nan 0.000 0.463 188 L N 0.174 121.564 121.223 0.277 0.000 2.316 188 L HA 0.062 4.346 4.340 -0.094 0.000 0.207 188 L C 2.135 179.109 176.870 0.172 0.000 1.070 188 L CA 1.102 56.121 54.840 0.297 0.000 0.820 188 L CB -0.188 41.943 42.059 0.119 0.000 0.992 188 L HN -0.080 nan 8.230 nan 0.000 0.466 189 R N -0.602 119.953 120.500 0.092 0.000 2.092 189 R HA -0.072 4.211 4.340 -0.094 0.000 0.231 189 R C 2.037 178.349 176.300 0.020 0.000 1.119 189 R CA 1.262 57.383 56.100 0.034 0.000 0.970 189 R CB -0.528 29.786 30.300 0.022 0.000 0.864 189 R HN 0.488 nan 8.270 nan 0.000 0.440 190 G N 0.114 108.948 108.800 0.057 0.000 2.418 190 G HA2 -0.317 3.586 3.960 -0.094 0.000 0.217 190 G HA3 -0.317 3.586 3.960 -0.094 0.000 0.217 190 G C 1.139 176.023 174.900 -0.027 0.000 1.158 190 G CA 0.631 45.744 45.100 0.023 0.000 0.771 190 G HN 0.564 nan 8.290 nan 0.000 0.545 191 W N 1.370 122.551 121.300 -0.198 0.000 2.335 191 W HA -0.067 4.537 4.660 -0.093 0.000 0.311 191 W C 2.296 178.629 176.519 -0.311 0.000 1.213 191 W CA 1.430 58.520 57.345 -0.426 0.000 1.274 191 W CB -0.320 28.646 29.460 -0.824 0.000 1.148 191 W HN 0.114 nan 8.180 nan 0.000 0.498 192 L N 0.614 121.802 121.223 -0.058 0.000 2.261 192 L HA -0.228 4.056 4.340 -0.094 0.000 0.216 192 L C 2.509 179.150 176.870 -0.382 0.000 1.114 192 L CA 1.495 56.162 54.840 -0.288 0.000 0.777 192 L CB -0.850 41.079 42.059 -0.216 0.000 0.910 192 L HN 0.066 nan 8.230 nan 0.000 0.440 193 K N -0.138 120.091 120.400 -0.285 0.000 2.029 193 K HA -0.076 4.188 4.320 -0.094 0.000 0.205 193 K C 2.318 178.740 176.600 -0.296 0.000 1.042 193 K CA 1.137 57.277 56.287 -0.244 0.000 0.949 193 K CB 0.118 32.524 32.500 -0.156 0.000 0.740 193 K HN 0.105 nan 8.250 nan 0.000 0.442 194 S N 1.664 117.168 115.700 -0.327 0.000 2.390 194 S HA -0.202 4.211 4.470 -0.094 0.000 0.234 194 S C 1.461 175.802 174.600 -0.433 0.000 1.063 194 S CA 1.907 59.892 58.200 -0.358 0.000 1.108 194 S CB -0.395 62.556 63.200 -0.415 0.000 0.975 194 S HN 0.386 nan 8.310 nan 0.000 0.442 195 N N -0.430 117.868 118.700 -0.671 0.000 2.407 195 N HA 0.203 4.886 4.740 -0.094 0.000 0.182 195 N C 1.357 176.547 175.510 -0.533 0.000 1.079 195 N CA 0.520 53.138 53.050 -0.721 0.000 0.882 195 N CB 0.404 38.071 38.487 -1.367 0.000 1.106 195 N HN 0.293 nan 8.380 nan 0.000 0.461 196 V N -0.285 119.329 119.914 -0.501 0.000 3.050 196 V HA 0.255 4.319 4.120 -0.094 0.000 0.223 196 V C 0.511 176.434 176.094 -0.285 0.000 1.162 196 V CA 0.585 62.661 62.300 -0.374 0.000 1.247 196 V CB 0.350 31.868 31.823 -0.509 0.000 1.125 196 V HN 0.343 nan 8.190 nan 0.000 0.508 197 S N -1.424 114.097 115.700 -0.298 0.000 2.614 197 S HA 0.208 4.622 4.470 -0.094 0.000 0.280 197 S C -0.244 174.231 174.600 -0.208 0.000 1.111 197 S CA 0.057 58.130 58.200 -0.212 0.000 0.847 197 S CB 1.115 64.212 63.200 -0.172 0.000 1.079 197 S HN 0.280 nan 8.310 nan 0.000 0.452 198 D N 1.450 121.760 120.400 -0.151 0.000 2.144 198 D HA 0.085 4.669 4.640 -0.094 0.000 0.199 198 D C 2.074 178.307 176.300 -0.112 0.000 0.984 198 D CA 1.936 55.862 54.000 -0.122 0.000 0.834 198 D CB -0.136 40.610 40.800 -0.090 0.000 0.955 198 D HN 0.754 nan 8.370 nan 0.000 0.465 199 A N -0.464 122.294 122.820 -0.104 0.000 1.968 199 A HA -0.040 4.224 4.320 -0.094 0.000 0.217 199 A C 2.313 179.835 177.584 -0.104 0.000 1.169 199 A CA 0.810 52.798 52.037 -0.081 0.000 0.638 199 A CB -0.496 18.470 19.000 -0.057 0.000 0.812 199 A HN 0.188 nan 8.150 nan 0.000 0.446 200 V N -0.161 119.641 119.914 -0.186 0.000 2.229 200 V HA -0.214 3.850 4.120 -0.094 0.000 0.243 200 V C 3.076 179.021 176.094 -0.249 0.000 1.042 200 V CA 1.893 64.021 62.300 -0.287 0.000 1.000 200 V CB -1.276 30.171 31.823 -0.626 0.000 0.637 200 V HN 0.604 nan 8.190 nan 0.000 0.446 201 A N -0.814 121.852 122.820 -0.258 0.000 1.896 201 A HA -0.399 3.864 4.320 -0.094 0.000 0.220 201 A C 2.090 179.615 177.584 -0.099 0.000 1.206 201 A CA 2.721 54.655 52.037 -0.172 0.000 0.647 201 A CB -0.815 18.096 19.000 -0.149 0.000 0.828 201 A HN 0.558 nan 8.150 nan 0.000 0.455 202 Q N -0.983 118.768 119.800 -0.083 0.000 2.124 202 Q HA -0.063 4.221 4.340 -0.094 0.000 0.202 202 Q C 2.261 178.245 176.000 -0.027 0.000 0.977 202 Q CA 1.846 57.622 55.803 -0.045 0.000 0.850 202 Q CB -0.294 28.422 28.738 -0.038 0.000 0.901 202 Q HN 0.593 nan 8.270 nan 0.000 0.429 203 S N -1.149 114.532 115.700 -0.031 0.000 2.511 203 S HA 0.116 4.529 4.470 -0.094 0.000 0.214 203 S C -0.062 174.545 174.600 0.013 0.000 0.997 203 S CA -0.125 58.075 58.200 0.000 0.000 0.908 203 S CB 0.290 63.497 63.200 0.011 0.000 0.803 203 S HN 0.278 nan 8.310 nan 0.000 0.504 204 T N 2.998 117.550 114.554 -0.003 0.000 2.814 204 T HA 0.257 4.551 4.350 -0.094 0.000 0.297 204 T C 0.045 174.748 174.700 0.004 0.000 0.956 204 T CA -0.080 62.037 62.100 0.028 0.000 1.123 204 T CB 0.476 69.363 68.868 0.031 0.000 0.902 204 T HN 0.113 nan 8.240 nan 0.000 0.528 205 R N 3.073 123.562 120.500 -0.018 0.000 2.404 205 R HA 0.191 4.475 4.340 -0.094 0.000 0.315 205 R C -0.017 176.237 176.300 -0.077 0.000 1.032 205 R CA 0.165 56.221 56.100 -0.073 0.000 0.992 205 R CB -0.192 29.988 30.300 -0.200 0.000 0.959 205 R HN 0.594 nan 8.270 nan 0.000 0.428 206 I N 6.705 127.240 120.570 -0.058 0.000 2.330 206 I HA 0.254 4.367 4.170 -0.094 0.000 0.286 206 I C 0.530 176.621 176.117 -0.043 0.000 1.025 206 I CA -0.684 60.549 61.300 -0.111 0.000 1.197 206 I CB 0.369 38.225 38.000 -0.240 0.000 1.358 206 I HN 0.520 nan 8.210 nan 0.000 0.467 207 I N 2.861 123.428 120.570 -0.005 0.000 2.797 207 I HA 0.442 4.555 4.170 -0.094 0.000 0.310 207 I C -0.989 175.298 176.117 0.284 0.000 0.990 207 I CA -0.715 60.630 61.300 0.075 0.000 1.228 207 I CB 1.349 39.370 38.000 0.035 0.000 1.406 207 I HN 0.402 nan 8.210 nan 0.000 0.534 208 Y N 2.359 122.778 120.300 0.198 0.000 2.331 208 Y HA 0.707 5.203 4.550 -0.089 0.000 0.338 208 Y C 0.015 176.052 175.900 0.229 0.000 0.992 208 Y CA -0.846 57.435 58.100 0.303 0.000 1.121 208 Y CB 1.486 40.121 38.460 0.292 0.000 1.184 208 Y HN 0.768 nan 8.280 nan 0.000 0.469 209 G N 2.804 111.174 108.800 -0.717 0.000 2.417 209 G HA2 0.622 4.525 3.960 -0.094 0.000 0.320 209 G HA3 0.622 4.525 3.960 -0.094 0.000 0.320 209 G C -0.434 173.789 174.900 -1.127 0.000 1.204 209 G CA -0.125 44.563 45.100 -0.686 0.000 0.923 209 G HN 1.259 nan 8.290 nan 0.000 0.466 210 G N 0.215 108.587 108.800 -0.713 0.000 2.356 210 G HA2 0.290 4.193 3.960 -0.094 0.000 0.266 210 G HA3 0.290 4.193 3.960 -0.094 0.000 0.266 210 G C -0.428 174.377 174.900 -0.158 0.000 1.312 210 G CA -0.396 44.435 45.100 -0.448 0.000 0.922 210 G HN 0.892 nan 8.290 nan 0.000 0.480 211 S N 0.848 116.563 115.700 0.025 0.000 3.869 211 S HA 0.439 4.852 4.470 -0.094 0.000 0.241 211 S C 0.460 175.116 174.600 0.093 0.000 1.363 211 S CA -0.306 57.931 58.200 0.061 0.000 0.894 211 S CB 0.088 63.335 63.200 0.078 0.000 1.519 211 S HN 0.765 nan 8.310 nan 0.000 0.470 212 V N 3.561 123.511 119.914 0.060 0.000 2.572 212 V HA 0.381 4.444 4.120 -0.094 0.000 0.291 212 V C 0.913 176.993 176.094 -0.024 0.000 1.039 212 V CA -0.378 61.919 62.300 -0.005 0.000 1.055 212 V CB 0.598 32.347 31.823 -0.123 0.000 0.969 212 V HN 0.768 nan 8.190 nan 0.000 0.482 213 T N 0.979 115.511 114.554 -0.035 0.000 2.907 213 T HA 0.561 4.855 4.350 -0.094 0.000 0.290 213 T C 1.228 175.905 174.700 -0.039 0.000 1.066 213 T CA -0.027 62.064 62.100 -0.014 0.000 1.012 213 T CB 1.703 70.576 68.868 0.008 0.000 1.184 213 T HN 0.716 nan 8.240 nan 0.000 0.522 214 G N -0.265 108.527 108.800 -0.013 0.000 2.501 214 G HA2 0.076 3.980 3.960 -0.094 0.000 0.220 214 G HA3 0.076 3.980 3.960 -0.094 0.000 0.220 214 G C 1.382 176.272 174.900 -0.016 0.000 1.114 214 G CA 0.886 45.977 45.100 -0.015 0.000 0.757 214 G HN 1.101 nan 8.290 nan 0.000 0.559 215 A N 0.809 123.623 122.820 -0.009 0.000 1.850 215 A HA 0.063 4.327 4.320 -0.094 0.000 0.212 215 A C 2.628 180.210 177.584 -0.002 0.000 1.208 215 A CA 2.278 54.314 52.037 -0.001 0.000 0.609 215 A CB -0.930 18.075 19.000 0.008 0.000 0.860 215 A HN 0.397 nan 8.150 nan 0.000 0.448 216 T N -1.047 113.503 114.554 -0.007 0.000 2.962 216 T HA -0.198 4.096 4.350 -0.094 0.000 0.270 216 T C 1.986 176.672 174.700 -0.022 0.000 1.088 216 T CA 1.326 63.426 62.100 0.001 0.000 1.127 216 T CB -1.615 67.266 68.868 0.021 0.000 0.883 216 T HN 0.845 nan 8.240 nan 0.000 0.493 217 C N 2.067 121.309 119.300 -0.097 0.000 2.403 217 C HA 0.003 4.407 4.460 -0.094 0.000 0.277 217 C C 2.440 177.468 174.990 0.063 0.000 1.248 217 C CA 0.587 59.496 59.018 -0.182 0.000 1.762 217 C CB -1.097 26.487 27.740 -0.259 0.000 2.014 217 C HN 0.508 nan 8.230 nan 0.000 0.486 218 K N 0.265 120.705 120.400 0.067 0.000 2.262 218 K HA 0.022 4.286 4.320 -0.094 0.000 0.200 218 K C 2.395 179.053 176.600 0.097 0.000 1.049 218 K CA 0.766 57.112 56.287 0.098 0.000 0.979 218 K CB -0.227 32.302 32.500 0.047 0.000 0.773 218 K HN 0.558 nan 8.250 nan 0.000 0.474 219 E N 1.236 121.481 120.200 0.074 0.000 2.072 219 E HA -0.112 4.182 4.350 -0.094 0.000 0.191 219 E C 2.055 178.704 176.600 0.083 0.000 0.985 219 E CA 0.802 57.237 56.400 0.059 0.000 0.801 219 E CB 0.073 29.797 29.700 0.039 0.000 0.750 219 E HN 0.239 nan 8.360 nan 0.000 0.452 220 L N 0.398 121.696 121.223 0.125 0.000 1.994 220 L HA -0.161 4.123 4.340 -0.094 0.000 0.208 220 L C 2.313 179.336 176.870 0.256 0.000 1.071 220 L CA 1.203 56.147 54.840 0.173 0.000 0.745 220 L CB -0.416 41.815 42.059 0.287 0.000 0.892 220 L HN 0.066 nan 8.230 nan 0.000 0.431 221 A N -1.787 121.296 122.820 0.437 0.000 2.263 221 A HA -0.105 4.159 4.320 -0.094 0.000 0.205 221 A C 2.158 179.844 177.584 0.170 0.000 1.226 221 A CA 1.199 53.461 52.037 0.375 0.000 0.810 221 A CB -0.351 18.981 19.000 0.553 0.000 0.784 221 A HN 0.328 nan 8.150 nan 0.000 0.486 222 S N -0.694 115.075 115.700 0.114 0.000 2.540 222 S HA 0.103 4.516 4.470 -0.094 0.000 0.218 222 S C 0.558 175.185 174.600 0.045 0.000 0.977 222 S CA -0.227 58.010 58.200 0.060 0.000 0.918 222 S CB -0.167 63.059 63.200 0.043 0.000 0.806 222 S HN 0.584 nan 8.310 nan 0.000 0.496 223 Q N 2.084 121.910 119.800 0.045 0.000 2.327 223 Q HA 0.214 4.498 4.340 -0.094 0.000 0.254 223 Q C -1.647 174.378 176.000 0.042 0.000 0.952 223 Q CA -2.039 53.778 55.803 0.023 0.000 0.884 223 Q CB 0.722 29.449 28.738 -0.018 0.000 1.224 223 Q HN 0.190 nan 8.270 nan 0.000 0.422 224 P HA -0.118 nan 4.420 nan 0.000 0.220 224 P C -0.190 177.151 177.300 0.068 0.000 1.148 224 P CA 1.191 64.320 63.100 0.047 0.000 0.803 224 P CB 0.566 32.287 31.700 0.036 0.000 0.782 225 D N -0.631 119.821 120.400 0.086 0.000 2.538 225 D HA 0.162 4.746 4.640 -0.094 0.000 0.231 225 D C -0.287 176.167 176.300 0.257 0.000 1.229 225 D CA -0.127 53.956 54.000 0.138 0.000 0.828 225 D CB 0.896 41.779 40.800 0.140 0.000 1.035 225 D HN 0.002 nan 8.370 nan 0.000 0.495 226 V N 1.715 121.734 119.914 0.175 0.000 2.313 226 V HA 0.126 4.189 4.120 -0.094 0.000 0.278 226 V C 0.584 176.752 176.094 0.122 0.000 1.017 226 V CA -0.497 61.921 62.300 0.196 0.000 0.823 226 V CB 1.959 33.755 31.823 -0.045 0.000 1.010 226 V HN -0.045 nan 8.190 nan 0.000 0.443 227 D N 4.360 124.821 120.400 0.101 0.000 2.370 227 D HA 0.371 4.954 4.640 -0.094 0.000 0.230 227 D C 0.924 177.083 176.300 -0.235 0.000 1.143 227 D CA 1.067 55.081 54.000 0.023 0.000 0.834 227 D CB 0.891 41.699 40.800 0.014 0.000 0.944 227 D HN 0.828 nan 8.370 nan 0.000 0.504 228 G N 0.155 108.564 108.800 -0.651 0.000 2.331 228 G HA2 0.009 3.913 3.960 -0.094 0.000 0.479 228 G HA3 0.009 3.913 3.960 -0.094 0.000 0.479 228 G C -1.433 172.751 174.900 -1.194 0.000 1.262 228 G CA -1.101 43.114 45.100 -1.475 0.000 1.029 228 G HN 0.075 nan 8.290 nan 0.000 0.487 229 F N -1.048 118.823 119.950 -0.131 0.000 2.601 229 F HA 0.701 5.170 4.527 -0.097 0.000 0.309 229 F C -0.196 175.621 175.800 0.027 0.000 1.089 229 F CA -0.864 57.153 58.000 0.028 0.000 0.940 229 F CB 2.141 41.181 39.000 0.067 0.000 1.273 229 F HN 0.487 nan 8.300 nan 0.000 0.450 230 L N 3.638 124.979 121.223 0.197 0.000 2.264 230 L HA 0.659 4.943 4.340 -0.094 0.000 0.287 230 L C -0.994 175.937 176.870 0.101 0.000 1.039 230 L CA -0.460 54.447 54.840 0.112 0.000 0.829 230 L CB 0.769 42.856 42.059 0.047 0.000 1.211 230 L HN 0.408 nan 8.230 nan 0.000 0.427 231 V N 6.215 126.208 119.914 0.131 0.000 2.383 231 V HA 0.546 4.609 4.120 -0.094 0.000 0.275 231 V C 1.000 177.115 176.094 0.035 0.000 1.036 231 V CA 0.080 62.444 62.300 0.107 0.000 0.889 231 V CB 0.523 32.477 31.823 0.217 0.000 0.985 231 V HN 0.879 nan 8.190 nan 0.000 0.459 232 G N 3.804 112.621 108.800 0.028 0.000 2.832 232 G HA2 0.192 4.096 3.960 -0.094 0.000 0.187 232 G HA3 0.192 4.096 3.960 -0.094 0.000 0.187 232 G C 1.343 176.245 174.900 0.003 0.000 1.817 232 G CA 0.520 45.633 45.100 0.022 0.000 0.896 232 G HN 0.873 nan 8.290 nan 0.000 0.453 233 G N 0.217 109.019 108.800 0.002 0.000 2.598 233 G HA2 0.233 4.136 3.960 -0.094 0.000 0.215 233 G HA3 0.233 4.136 3.960 -0.094 0.000 0.215 233 G C 1.646 176.528 174.900 -0.031 0.000 1.131 233 G CA 1.362 46.453 45.100 -0.015 0.000 0.785 233 G HN 0.725 nan 8.290 nan 0.000 0.539 234 A N 1.084 123.898 122.820 -0.011 0.000 2.123 234 A HA 0.143 4.407 4.320 -0.094 0.000 0.214 234 A C 2.575 180.155 177.584 -0.007 0.000 1.152 234 A CA 1.674 53.719 52.037 0.013 0.000 0.728 234 A CB -0.321 18.710 19.000 0.051 0.000 0.814 234 A HN 0.561 nan 8.150 nan 0.000 0.464 235 S N -0.449 115.158 115.700 -0.156 0.000 2.481 235 S HA 0.050 4.464 4.470 -0.094 0.000 0.231 235 S C 1.601 175.911 174.600 -0.483 0.000 0.996 235 S CA 0.929 58.750 58.200 -0.631 0.000 0.942 235 S CB -0.425 62.314 63.200 -0.769 0.000 0.768 235 S HN 0.409 nan 8.310 nan 0.000 0.520 236 L N 0.287 121.333 121.223 -0.295 0.000 2.341 236 L HA 0.231 4.514 4.340 -0.094 0.000 0.214 236 L C 0.652 177.397 176.870 -0.209 0.000 1.115 236 L CA 0.542 55.178 54.840 -0.340 0.000 0.820 236 L CB -0.009 41.896 42.059 -0.257 0.000 0.944 236 L HN 0.193 nan 8.230 nan 0.000 0.452 237 K N 0.074 120.412 120.400 -0.103 0.000 2.095 237 K HA 0.230 4.493 4.320 -0.094 0.000 0.252 237 K C -1.642 174.970 176.600 0.020 0.000 0.977 237 K CA -1.795 54.465 56.287 -0.044 0.000 0.900 237 K CB 0.668 33.160 32.500 -0.014 0.000 1.060 237 K HN -0.292 nan 8.250 nan 0.000 0.449 238 P HA -0.240 nan 4.420 nan 0.000 0.223 238 P C 0.472 177.825 177.300 0.088 0.000 1.144 238 P CA 1.314 64.451 63.100 0.062 0.000 0.783 238 P CB 0.122 31.838 31.700 0.026 0.000 0.771 239 E N -1.130 119.118 120.200 0.079 0.000 2.401 239 E HA -0.191 4.102 4.350 -0.094 0.000 0.199 239 E C 1.681 178.357 176.600 0.127 0.000 1.023 239 E CA 0.202 56.647 56.400 0.074 0.000 0.859 239 E CB -1.059 28.672 29.700 0.052 0.000 0.780 239 E HN 0.101 nan 8.360 nan 0.000 0.523 240 F N 2.183 122.133 119.950 0.000 0.000 2.154 240 F HA -0.206 4.268 4.527 -0.088 0.000 0.301 240 F C 1.978 177.799 175.800 0.034 0.000 1.087 240 F CA 0.955 58.966 58.000 0.019 0.000 1.274 240 F CB -0.336 38.684 39.000 0.032 0.000 1.009 240 F HN -0.118 nan 8.300 nan 0.000 0.485 241 V N 0.349 120.248 119.914 -0.024 0.000 2.287 241 V HA -0.331 3.733 4.120 -0.094 0.000 0.248 241 V C 2.222 178.255 176.094 -0.101 0.000 1.053 241 V CA 2.282 64.524 62.300 -0.098 0.000 1.027 241 V CB -0.698 31.123 31.823 -0.003 0.000 0.646 241 V HN 0.243 nan 8.190 nan 0.000 0.447 242 D N 0.038 120.411 120.400 -0.044 0.000 2.097 242 D HA -0.107 4.476 4.640 -0.094 0.000 0.195 242 D C 2.008 178.288 176.300 -0.033 0.000 0.989 242 D CA 1.341 55.326 54.000 -0.026 0.000 0.827 242 D CB -0.275 40.521 40.800 -0.007 0.000 0.966 242 D HN 0.385 nan 8.370 nan 0.000 0.456 243 I N 0.893 121.428 120.570 -0.059 0.000 2.700 243 I HA -0.180 3.933 4.170 -0.094 0.000 0.261 243 I C 2.061 178.191 176.117 0.023 0.000 1.219 243 I CA 0.528 61.803 61.300 -0.042 0.000 1.463 243 I CB -0.153 37.810 38.000 -0.062 0.000 1.092 243 I HN 0.010 nan 8.210 nan 0.000 0.452 244 I N 0.326 120.815 120.570 -0.134 0.000 2.500 244 I HA -0.137 3.976 4.170 -0.094 0.000 0.252 244 I C 0.720 176.892 176.117 0.092 0.000 1.142 244 I CA 0.874 62.147 61.300 -0.044 0.000 1.451 244 I CB -0.274 37.601 38.000 -0.207 0.000 1.093 244 I HN 0.220 nan 8.210 nan 0.000 0.430 245 N N 1.611 120.328 118.700 0.029 0.000 3.301 245 N HA 0.329 5.013 4.740 -0.094 0.000 0.289 245 N C 0.435 175.957 175.510 0.020 0.000 1.343 245 N CA 0.063 53.118 53.050 0.009 0.000 1.136 245 N CB 1.344 39.824 38.487 -0.012 0.000 1.402 245 N HN 0.231 nan 8.380 nan 0.000 0.516 246 A N 1.078 123.931 122.820 0.056 0.000 2.182 246 A HA 0.089 4.353 4.320 -0.094 0.000 0.222 246 A C 1.020 178.555 177.584 -0.082 0.000 1.904 246 A CA 0.349 52.437 52.037 0.086 0.000 0.808 246 A CB 0.141 19.400 19.000 0.431 0.000 1.404 246 A HN 0.124 nan 8.150 nan 0.000 0.587 247 K N 1.562 121.731 120.400 -0.386 0.000 2.171 247 K HA 0.219 4.482 4.320 -0.094 0.000 0.274 247 K C -0.179 176.191 176.600 -0.384 0.000 1.110 247 K CA 0.246 56.290 56.287 -0.406 0.000 0.952 247 K CB -0.509 31.610 32.500 -0.635 0.000 1.309 247 K HN 0.646 nan 8.250 nan 0.000 0.414 248 Q N 0.000 119.687 119.800 -0.189 0.000 2.315 248 Q HA 0.000 4.284 4.340 -0.094 0.000 0.214 248 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 248 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481